============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 5 1.000 37.590 28.856 67.658 -99.200 -91.000 PHE 15 1.000 33.766 42.841 69.181 -99.200 -91.000 HIS 29 0.900 36.677 20.607 72.812 -99.200 -91.000 HIS 60 0.900 52.693 47.075 56.264 -99.200 -91.000 PHE 61 1.000 49.845 43.111 56.846 -99.200 -91.000 PHE 83 1.000 42.768 47.049 47.925 -99.200 -91.000 TRP 87 1.040 42.432 44.619 52.292 -99.200 -91.000 TRP6 87 1.020 42.338 44.197 54.613 -99.200 -91.000 PHE 88 1.000 40.383 40.699 55.127 -99.200 -91.000 PHE 102 1.000 50.417 29.694 68.792 -99.200 -91.000 TRP 106 1.040 48.531 26.412 71.910 -99.200 -91.000 TRP6 106 1.020 46.401 25.763 71.075 -99.200 -91.000 TYR 118 0.840 41.905 34.567 52.072 -99.200 -91.000 HIS 126 0.900 52.939 25.493 54.586 -99.200 -91.000 HIS 131 0.900 40.117 26.465 57.031 -99.200 -91.000 TRP 136 1.040 34.420 37.864 58.244 -99.200 -91.000 TRP6 136 1.020 36.760 37.630 58.584 -99.200 -91.000 HIS 145 0.900 36.991 33.122 49.720 -99.200 -91.000 PHE 170 1.000 31.237 28.186 53.901 -99.200 -91.000 HIS 191 0.900 25.700 37.933 64.450 -99.200 -91.000 TRP 203 1.040 22.642 55.510 78.583 -99.200 -91.000 TRP6 203 1.020 23.036 54.727 76.387 -99.200 -91.000 TYR 205 0.840 19.504 49.023 82.851 -99.200 -91.000 TYR 226 0.840 32.855 48.640 58.661 -99.200 -91.000 PHE 230 1.000 29.767 57.536 62.178 -99.200 -91.000 PHE 232 1.000 25.157 59.672 58.950 -99.200 -91.000 TRP 243 1.040 10.224 63.136 62.737 -99.200 -91.000 TRP6 243 1.020 9.061 61.166 62.110 -99.200 -91.000 TRP 270 1.040 31.662 51.643 72.272 -99.200 -91.000 TRP6 270 1.020 31.171 51.537 69.965 -99.200 -91.000 HIS 285 0.900 24.467 49.192 60.520 -99.200 -91.000 HIS 286 0.900 28.847 54.865 57.567 -99.200 -91.000 TYR 321 0.840 13.231 39.117 54.480 -99.200 -91.000 TYR 350 0.840 10.611 50.217 55.619 -99.200 -91.000 HIS 379 0.900 36.395 9.858 66.263 -99.200 -91.000 HIS 380 0.900 34.173 11.865 61.602 -99.200 -91.000 HIS 381 0.900 40.332 15.912 58.682 -99.200 -91.000 HIS 382 0.900 43.822 15.350 64.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p6pA1 MET 1 HA 0.02 -0.02 0.18 -0.75 4.52 3.94 2p6pA1 MET 1 HB2 -0.04 -0.04 0.07 -0.04 2.15 2.11 2p6pA1 MET 1 HB3 0.05 0.01 0.02 -0.04 2.03 2.07 2p6pA1 MET 1 HG2 -0.23 -0.02 -0.15 -0.04 2.63 2.19 2p6pA1 MET 1 HG3 -0.07 -0.00 -0.49 -0.04 2.56 1.95 2p6pA1 MET 1 HE3 -0.30 -0.02 -0.35 -0.04 2.10 1.38 2p6pA1 ARG 2 H -0.06 0.12 0.15 -0.55 8.46 8.12 2p6pA1 ARG 2 HA 0.07 0.30 0.90 -0.75 4.34 4.86 2p6pA1 ARG 2 HB2 -0.27 -0.06 0.28 -0.04 1.90 1.81 2p6pA1 ARG 2 HB3 -0.88 0.03 -0.01 -0.04 1.80 0.90 2p6pA1 ARG 2 HG2 -0.32 -0.02 -0.06 -0.04 1.67 1.23 2p6pA1 ARG 2 HG3 -0.20 -0.11 -0.03 -0.04 1.67 1.30 2p6pA1 ARG 2 HD2 -0.33 -0.10 0.01 -0.04 3.22 2.76 2p6pA1 ARG 2 HD3 -0.38 0.20 0.10 -0.04 3.22 3.10 2p6pA1 ILE 3 H 0.43 0.83 0.37 -0.55 8.25 9.32 2p6pA1 ILE 3 HA 0.14 0.25 1.10 -0.75 4.18 4.91 2p6pA1 ILE 3 HB 0.23 -0.04 0.02 -0.04 1.89 2.06 2p6pA1 ILE 3 HG12 -0.07 0.02 -0.29 -0.04 1.49 1.11 2p6pA1 ILE 3 HG13 0.03 0.02 -0.53 -0.04 1.21 0.69 2p6pA1 ILE 3 HG23 -0.39 -0.03 -0.31 -0.04 0.93 0.16 2p6pA1 ILE 3 HD13 -0.13 -0.01 -0.19 -0.04 0.88 0.51 2p6pA1 LEU 4 H 0.13 0.62 0.34 -0.55 8.37 8.91 2p6pA1 LEU 4 HA -0.04 0.18 0.99 -0.75 4.35 4.73 2p6pA1 LEU 4 HB2 0.09 0.02 0.00 -0.04 1.64 1.71 2p6pA1 LEU 4 HB3 0.11 0.04 0.19 -0.04 1.64 1.94 2p6pA1 LEU 4 HG 0.02 -0.07 -0.29 -0.04 1.64 1.26 2p6pA1 LEU 4 HD13 -0.10 0.02 -0.08 -0.04 0.93 0.73 2p6pA1 LEU 4 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.90 2p6pA1 PHE 5 H 0.27 0.64 0.35 -0.55 8.34 9.05 2p6pA1 PHE 5 HA 0.03 0.29 1.06 -0.75 4.62 5.25 2p6pA1 PHE 5 HB2 0.00 0.02 0.14 -0.04 3.15 3.28 2p6pA1 PHE 5 HB3 0.03 -0.08 -0.03 -0.04 3.06 2.94 2p6pA1 PHE 5 HD2 0.04 0.05 -0.07 -0.04 7.28 7.26 2p6pA1 PHE 5 HE2 0.05 0.02 -0.15 -0.04 7.38 7.26 2p6pA1 PHE 5 HZ 0.03 0.07 -0.25 -0.04 7.32 7.13 2p6pA1 VAL 6 H 0.12 0.72 0.42 -0.55 8.24 8.96 2p6pA1 VAL 6 HA 0.06 0.13 1.06 -0.75 4.13 4.62 2p6pA1 VAL 6 HB 0.04 -0.07 0.27 -0.04 2.12 2.32 2p6pA1 VAL 6 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 2p6pA1 VAL 6 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 2p6pA1 ALA 7 H 0.08 0.60 0.17 -0.55 8.40 8.71 2p6pA1 ALA 7 HA 0.29 0.09 0.69 -0.75 4.34 4.65 2p6pA1 ALA 7 HB3 0.08 -0.02 -0.07 -0.04 1.41 1.36 2p6pA1 ALA 8 H 0.06 0.06 0.01 -0.55 8.40 7.98 2p6pA1 ALA 8 HA 0.13 0.24 0.54 -0.75 4.34 4.49 2p6pA1 ALA 8 HB3 0.28 0.02 0.05 -0.04 1.41 1.72 2p6pA1 GLY 9 H 0.09 0.16 0.18 -0.55 8.43 8.32 2p6pA1 GLY 9 HA2 0.02 0.13 0.50 -0.51 4.01 4.15 2p6pA1 GLY 9 HA3 0.07 0.05 0.32 -0.51 4.01 3.95 2p6pA1 SER 10 H -0.07 0.08 0.03 -0.55 8.46 7.97 2p6pA1 SER 10 HA -0.08 0.35 0.90 -0.75 4.49 4.90 2p6pA1 SER 10 HB2 -0.06 -0.02 0.21 -0.04 3.95 4.04 2p6pA1 SER 10 HB3 -0.01 0.14 -0.00 -0.04 3.93 4.01 2p6pA1 PRO 11 HA -0.45 0.15 0.38 -0.51 4.44 4.01 2p6pA1 PRO 11 HB2 -0.24 0.02 0.09 -0.04 2.28 2.11 2p6pA1 PRO 11 HB3 -0.52 0.12 0.13 -0.04 2.02 1.72 2p6pA1 PRO 11 HG2 -0.11 -0.04 0.11 -0.04 2.03 1.94 2p6pA1 PRO 11 HG3 -0.16 0.14 0.11 -0.04 2.03 2.07 2p6pA1 PRO 11 HD2 -0.10 0.06 0.23 -0.04 3.68 3.82 2p6pA1 PRO 11 HD3 -0.12 0.25 0.25 -0.04 3.65 3.99 2p6pA1 ALA 12 H -0.12 0.08 -0.09 -0.55 8.40 7.73 2p6pA1 ALA 12 HA 0.06 0.17 0.51 -0.75 4.34 4.33 2p6pA1 ALA 12 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 2p6pA1 THR 13 H -0.27 0.15 -0.29 -0.55 8.28 7.32 2p6pA1 THR 13 HA -0.30 0.14 0.54 -0.75 4.39 4.02 2p6pA1 THR 13 HB -0.27 0.07 0.04 -0.04 4.32 4.12 2p6pA1 THR 13 HG23 -0.90 -0.03 0.03 -0.04 1.22 0.27 2p6pA1 VAL 14 H -0.22 0.20 -0.12 -0.55 8.24 7.55 2p6pA1 VAL 14 HA 0.00 0.11 0.55 -0.75 4.13 4.03 2p6pA1 VAL 14 HB -0.40 0.08 0.13 -0.04 2.12 1.88 2p6pA1 VAL 14 HG13 -0.02 0.03 -0.29 -0.04 0.97 0.64 2p6pA1 VAL 14 HG23 -0.11 -0.01 -0.04 -0.04 0.95 0.74 2p6pA1 PHE 15 H -0.30 0.47 0.05 -0.55 8.34 8.01 2p6pA1 PHE 15 HA 0.03 0.08 0.25 -0.75 4.62 4.22 2p6pA1 PHE 15 HB2 0.06 -0.10 0.15 -0.04 3.15 3.22 2p6pA1 PHE 15 HB3 0.07 0.16 0.04 -0.04 3.06 3.28 2p6pA1 PHE 15 HD2 0.05 -0.00 -0.10 -0.04 7.28 7.18 2p6pA1 PHE 15 HE2 0.06 0.04 -0.05 -0.04 7.38 7.38 2p6pA1 PHE 15 HZ 0.04 -0.04 0.06 -0.04 7.32 7.33 2p6pA1 ALA 16 H 0.17 0.38 -0.27 -0.55 8.40 8.14 2p6pA1 ALA 16 HA 0.24 0.06 0.42 -0.75 4.34 4.31 2p6pA1 ALA 16 HB3 0.26 -0.01 0.15 -0.04 1.41 1.77 2p6pA1 LEU 17 H 0.15 0.29 -0.36 -0.55 8.37 7.91 2p6pA1 LEU 17 HA 0.14 0.12 0.55 -0.75 4.35 4.40 2p6pA1 LEU 17 HB2 0.15 0.12 0.12 -0.04 1.64 1.99 2p6pA1 LEU 17 HB3 0.12 -0.04 -0.05 -0.04 1.64 1.63 2p6pA1 LEU 17 HG 0.25 0.02 -0.09 -0.04 1.64 1.77 2p6pA1 LEU 17 HD13 0.29 0.03 -0.15 -0.04 0.93 1.06 2p6pA1 LEU 17 HD23 0.26 -0.04 -0.12 -0.04 0.89 0.95 2p6pA1 ALA 18 H 0.09 0.31 -0.24 -0.55 8.40 8.01 2p6pA1 ALA 18 HA -0.09 -0.01 0.22 -0.75 4.34 3.70 2p6pA1 ALA 18 HB3 0.06 0.04 -0.01 -0.04 1.41 1.46 2p6pA1 PRO 19 HA -0.02 0.09 0.49 -0.51 4.44 4.49 2p6pA1 PRO 19 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 2p6pA1 PRO 19 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 2p6pA1 PRO 19 HG2 -0.02 0.10 0.13 -0.04 2.03 2.20 2p6pA1 PRO 19 HG3 -0.03 0.03 0.00 -0.04 2.03 1.99 2p6pA1 PRO 19 HD2 0.06 0.20 -0.26 -0.04 3.68 3.63 2p6pA1 PRO 19 HD3 0.06 0.26 0.08 -0.04 3.65 4.01 2p6pA1 LEU 20 H 0.01 0.25 -0.23 -0.55 8.37 7.86 2p6pA1 LEU 20 HA 0.04 0.03 0.29 -0.75 4.35 3.95 2p6pA1 LEU 20 HB2 0.08 0.00 0.02 -0.04 1.64 1.70 2p6pA1 LEU 20 HB3 0.13 0.10 0.04 -0.04 1.64 1.87 2p6pA1 LEU 20 HG 0.34 0.01 -0.25 -0.04 1.64 1.70 2p6pA1 LEU 20 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.85 2p6pA1 LEU 20 HD23 0.17 0.00 -0.13 -0.04 0.89 0.89 2p6pA1 ALA 21 H -0.26 0.42 -0.19 -0.55 8.40 7.83 2p6pA1 ALA 21 HA -1.05 0.04 0.30 -0.75 4.34 2.88 2p6pA1 ALA 21 HB3 -0.89 -0.00 -0.03 -0.04 1.41 0.45 2p6pA1 THR 22 H -0.12 0.75 -0.08 -0.55 8.28 8.28 2p6pA1 THR 22 HA -0.04 0.07 0.46 -0.75 4.39 4.13 2p6pA1 THR 22 HB -0.02 -0.04 0.03 -0.04 4.32 4.26 2p6pA1 THR 22 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 2p6pA1 ALA 23 H -0.02 0.51 -0.25 -0.55 8.40 8.10 2p6pA1 ALA 23 HA 0.02 0.01 0.44 -0.75 4.34 4.05 2p6pA1 ALA 23 HB3 0.03 0.00 -0.05 -0.04 1.41 1.36 2p6pA1 ALA 24 H 0.07 0.56 -0.29 -0.55 8.40 8.19 2p6pA1 ALA 24 HA 0.23 0.02 0.46 -0.75 4.34 4.29 2p6pA1 ALA 24 HB3 0.25 0.02 0.02 -0.04 1.41 1.67 2p6pA1 ARG 25 H 0.08 0.45 -0.14 -0.55 8.46 8.29 2p6pA1 ARG 25 HA 0.12 0.21 0.47 -0.75 4.34 4.38 2p6pA1 ARG 25 HB2 0.05 0.03 0.15 -0.04 1.90 2.09 2p6pA1 ARG 25 HB3 0.03 0.05 0.17 -0.04 1.80 2.01 2p6pA1 ARG 25 HG2 0.07 0.06 0.12 -0.04 1.67 1.89 2p6pA1 ARG 25 HG3 0.06 -0.02 0.09 -0.04 1.67 1.76 2p6pA1 ARG 25 HD2 0.03 -0.04 -0.11 -0.04 3.22 3.07 2p6pA1 ARG 25 HD3 0.04 -0.03 0.03 -0.04 3.22 3.21 2p6pA1 ASN 26 H 0.04 0.68 -0.14 -0.55 8.53 8.57 2p6pA1 ASN 26 HA 0.02 -0.01 0.40 -0.75 4.76 4.41 2p6pA1 ASN 26 HB2 0.02 0.08 0.15 -0.04 2.88 3.10 2p6pA1 ASN 26 HB3 0.01 -0.09 0.07 -0.04 2.79 2.74 2p6pA1 ASN 26 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 2p6pA1 ASN 26 HD22 0.00 -0.06 -0.05 -0.04 7.74 7.59 2p6pA1 ALA 27 H 0.07 0.35 -0.70 -0.55 8.40 7.57 2p6pA1 ALA 27 HA -0.02 0.06 0.80 -0.75 4.34 4.43 2p6pA1 ALA 27 HB3 0.09 -0.01 0.10 -0.04 1.41 1.55 2p6pA1 GLY 28 H -0.03 0.56 -0.17 -0.55 8.43 8.24 2p6pA1 GLY 28 HA2 -0.05 -0.04 0.27 -0.51 4.01 3.67 2p6pA1 GLY 28 HA3 -0.15 0.07 0.59 -0.51 4.01 4.02 2p6pA1 HIS 29 H -0.01 0.25 -0.01 -0.55 8.41 8.10 2p6pA1 HIS 29 HA 0.05 0.22 0.57 -0.75 4.63 4.72 2p6pA1 HIS 29 HB2 0.12 -0.12 -0.19 -0.04 3.26 3.03 2p6pA1 HIS 29 HB3 0.11 0.18 -0.01 -0.04 3.20 3.43 2p6pA1 HIS 29 HD2 0.07 -0.00 0.00 -0.04 6.97 7.00 2p6pA1 HIS 29 HE1 0.02 -0.06 -0.06 -0.04 7.75 7.61 2p6pA1 GLN 30 H 0.17 0.52 0.28 -0.55 8.47 8.89 2p6pA1 GLN 30 HA 0.19 0.06 0.81 -0.75 4.36 4.66 2p6pA1 GLN 30 HB2 0.07 -0.04 0.16 -0.04 2.15 2.30 2p6pA1 GLN 30 HB3 0.25 -0.04 0.00 -0.04 2.02 2.19 2p6pA1 GLN 30 HG2 0.04 0.10 0.03 -0.04 2.40 2.52 2p6pA1 GLN 30 HG3 -0.04 -0.03 0.00 -0.04 2.39 2.29 2p6pA1 GLN 30 HE21 0.10 -0.05 0.01 -0.04 6.97 7.00 2p6pA1 GLN 30 HE22 0.15 -0.01 0.01 -0.04 7.69 7.79 2p6pA1 VAL 31 H 0.26 0.24 0.17 -0.55 8.24 8.37 2p6pA1 VAL 31 HA 0.39 0.30 0.94 -0.75 4.13 5.01 2p6pA1 VAL 31 HB 0.16 -0.01 0.06 -0.04 2.12 2.29 2p6pA1 VAL 31 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.97 2p6pA1 VAL 31 HG23 0.30 0.01 -0.41 -0.04 0.95 0.81 2p6pA1 VAL 32 H 0.08 0.54 0.38 -0.55 8.24 8.69 2p6pA1 VAL 32 HA -0.03 0.21 0.74 -0.75 4.13 4.29 2p6pA1 VAL 32 HB -0.31 0.05 -0.08 -0.04 2.12 1.74 2p6pA1 VAL 32 HG13 -1.15 -0.00 -0.10 -0.04 0.97 -0.32 2p6pA1 VAL 32 HG23 -0.29 -0.01 -0.26 -0.04 0.95 0.35 2p6pA1 MET 33 H -0.07 0.67 0.22 -0.55 8.47 8.75 2p6pA1 MET 33 HA 0.05 0.33 1.13 -0.75 4.52 5.28 2p6pA1 MET 33 HB2 -0.01 0.02 -0.13 -0.04 2.15 1.99 2p6pA1 MET 33 HB3 -0.03 0.00 0.00 -0.04 2.03 1.96 2p6pA1 MET 33 HG2 0.01 -0.05 -0.42 -0.04 2.63 2.13 2p6pA1 MET 33 HG3 0.09 -0.00 -0.19 -0.04 2.56 2.42 2p6pA1 MET 33 HE3 -0.06 0.02 -0.20 -0.04 2.10 1.82 2p6pA1 ALA 34 H -0.02 0.77 0.39 -0.55 8.40 8.99 2p6pA1 ALA 34 HA -0.16 0.22 0.73 -0.75 4.34 4.37 2p6pA1 ALA 34 HB3 -0.13 -0.01 0.00 -0.04 1.41 1.23 2p6pA1 ALA 35 H -0.08 0.75 0.43 -0.55 8.40 8.95 2p6pA1 ALA 35 HA 0.00 0.05 0.44 -0.75 4.34 4.08 2p6pA1 ALA 35 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 2p6pA1 ASN 36 H 0.01 0.26 0.06 -0.55 8.53 8.31 2p6pA1 ASN 36 HA 0.01 0.07 0.56 -0.75 4.76 4.65 2p6pA1 ASN 36 HB2 0.01 -0.10 0.07 -0.04 2.88 2.82 2p6pA1 ASN 36 HB3 0.04 0.07 0.06 -0.04 2.79 2.92 2p6pA1 ASN 36 HD21 0.15 -0.02 -0.08 -0.04 7.03 7.04 2p6pA1 ASN 36 HD22 0.18 0.40 0.13 -0.04 7.74 8.41 2p6pA1 GLN 37 H 0.00 0.63 0.34 -0.55 8.47 8.90 2p6pA1 GLN 37 HA -0.03 0.11 0.33 -0.75 4.36 4.01 2p6pA1 GLN 37 HB2 -0.02 0.06 0.15 -0.04 2.15 2.30 2p6pA1 GLN 37 HB3 -0.01 -0.00 0.15 -0.04 2.02 2.12 2p6pA1 GLN 37 HG2 -0.02 -0.03 -0.15 -0.04 2.40 2.16 2p6pA1 GLN 37 HG3 -0.03 0.02 0.05 -0.04 2.39 2.40 2p6pA1 GLN 37 HE21 -0.02 0.02 0.01 -0.04 6.97 6.95 2p6pA1 GLN 37 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 2p6pA1 ASP 38 H -0.01 0.09 -0.24 -0.55 8.40 7.68 2p6pA1 ASP 38 HA -0.03 0.17 0.48 -0.75 4.63 4.49 2p6pA1 ASP 38 HB2 -0.04 0.00 0.13 -0.04 2.71 2.77 2p6pA1 ASP 38 HB3 -0.03 0.06 0.07 -0.04 2.70 2.76 2p6pA1 MET 39 H -0.03 0.49 -0.50 -0.55 8.47 7.88 2p6pA1 MET 39 HA -0.07 0.07 0.72 -0.75 4.52 4.49 2p6pA1 MET 39 HB2 -0.04 0.24 -0.03 -0.04 2.15 2.27 2p6pA1 MET 39 HB3 -0.08 -0.07 0.03 -0.04 2.03 1.87 2p6pA1 MET 39 HG2 -0.04 -0.03 -0.15 -0.04 2.63 2.37 2p6pA1 MET 39 HG3 -0.06 0.06 -0.08 -0.04 2.56 2.44 2p6pA1 MET 39 HE3 -0.08 0.02 -0.19 -0.04 2.10 1.81 2p6pA1 GLY 40 H -0.04 0.46 -0.37 -0.55 8.43 7.93 2p6pA1 GLY 40 HA2 -0.04 0.04 0.31 -0.51 4.01 3.82 2p6pA1 GLY 40 HA3 -0.03 0.16 0.29 -0.51 4.01 3.92 2p6pA1 PRO 41 HA -0.01 0.12 0.45 -0.51 4.44 4.49 2p6pA1 PRO 41 HB2 -0.02 -0.00 -0.08 -0.04 2.28 2.14 2p6pA1 PRO 41 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 2p6pA1 PRO 41 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 2p6pA1 PRO 41 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 2p6pA1 PRO 41 HD2 -0.04 0.16 -0.19 -0.04 3.68 3.58 2p6pA1 PRO 41 HD3 -0.03 0.16 0.05 -0.04 3.65 3.80 2p6pA1 VAL 42 H -0.04 0.19 -0.47 -0.55 8.24 7.38 2p6pA1 VAL 42 HA 0.04 0.05 0.54 -0.75 4.13 4.00 2p6pA1 VAL 42 HB -0.11 0.17 0.14 -0.04 2.12 2.28 2p6pA1 VAL 42 HG13 -0.27 -0.04 -0.03 -0.04 0.97 0.60 2p6pA1 VAL 42 HG23 -0.08 -0.02 0.03 -0.04 0.95 0.83 2p6pA1 VAL 43 H -0.03 0.55 -0.06 -0.55 8.24 8.15 2p6pA1 VAL 43 HA -0.01 -0.01 0.30 -0.75 4.13 3.66 2p6pA1 VAL 43 HB -0.03 0.12 0.12 -0.04 2.12 2.28 2p6pA1 VAL 43 HG13 -0.03 0.08 -0.28 -0.04 0.97 0.70 2p6pA1 VAL 43 HG23 -0.04 -0.00 -0.12 -0.04 0.95 0.75 2p6pA1 THR 44 H -0.01 0.48 -0.02 -0.55 8.28 8.18 2p6pA1 THR 44 HA 0.00 0.39 0.41 -0.75 4.39 4.44 2p6pA1 THR 44 HB 0.01 -0.01 0.06 -0.04 4.32 4.33 2p6pA1 THR 44 HG23 -0.01 0.04 0.07 -0.04 1.22 1.29 2p6pA1 GLY 45 H 0.03 0.31 -0.47 -0.55 8.43 7.75 2p6pA1 GLY 45 HA2 0.03 0.03 0.47 -0.51 4.01 4.04 2p6pA1 GLY 45 HA3 0.06 -0.01 0.33 -0.51 4.01 3.88 2p6pA1 VAL 46 H 0.05 0.40 -0.35 -0.55 8.24 7.79 2p6pA1 VAL 46 HA 0.04 0.17 0.88 -0.75 4.13 4.47 2p6pA1 VAL 46 HB 0.05 -0.02 0.09 -0.04 2.12 2.20 2p6pA1 VAL 46 HG13 0.22 0.01 -0.16 -0.04 0.97 1.00 2p6pA1 VAL 46 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 2p6pA1 GLY 47 H 0.02 0.30 -0.39 -0.55 8.43 7.80 2p6pA1 GLY 47 HA2 0.01 0.04 0.25 -0.51 4.01 3.81 2p6pA1 GLY 47 HA3 0.01 0.08 0.53 -0.51 4.01 4.11 2p6pA1 LEU 48 H 0.00 0.24 0.04 -0.55 8.37 8.11 2p6pA1 LEU 48 HA 0.01 0.28 0.88 -0.75 4.35 4.77 2p6pA1 LEU 48 HB2 -0.02 -0.05 -0.11 -0.04 1.64 1.42 2p6pA1 LEU 48 HB3 -0.02 0.05 -0.09 -0.04 1.64 1.54 2p6pA1 LEU 48 HG -0.03 0.04 -0.46 -0.04 1.64 1.14 2p6pA1 LEU 48 HD13 -0.11 -0.04 -0.18 -0.04 0.93 0.56 2p6pA1 LEU 48 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.58 2p6pA1 PRO 49 HA 0.00 0.02 0.60 -0.51 4.44 4.55 2p6pA1 PRO 49 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.25 2p6pA1 PRO 49 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 2p6pA1 PRO 49 HG2 0.09 0.22 0.22 -0.04 2.03 2.52 2p6pA1 PRO 49 HG3 0.07 0.02 0.11 -0.04 2.03 2.19 2p6pA1 PRO 49 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 2p6pA1 PRO 49 HD3 0.04 0.19 0.26 -0.04 3.65 4.10 2p6pA1 ALA 50 H -0.03 0.13 0.18 -0.55 8.40 8.13 2p6pA1 ALA 50 HA -0.08 0.35 0.93 -0.75 4.34 4.78 2p6pA1 ALA 50 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.34 2p6pA1 VAL 51 H -0.16 0.58 0.30 -0.55 8.24 8.41 2p6pA1 VAL 51 HA -0.23 0.12 0.72 -0.75 4.13 3.99 2p6pA1 VAL 51 HB -0.42 0.00 -0.17 -0.04 2.12 1.49 2p6pA1 VAL 51 HG13 -0.78 -0.02 -0.25 -0.04 0.97 -0.12 2p6pA1 VAL 51 HG23 -0.62 0.02 -0.25 -0.04 0.95 0.06 2p6pA1 ALA 52 H -0.15 0.20 0.07 -0.55 8.40 7.97 2p6pA1 ALA 52 HA -0.08 0.40 0.89 -0.75 4.34 4.80 2p6pA1 ALA 52 HB3 -0.05 -0.00 -0.00 -0.04 1.41 1.31 2p6pA1 THR 53 H -0.06 0.37 0.01 -0.55 8.28 8.05 2p6pA1 THR 53 HA -0.06 0.13 0.38 -0.75 4.39 4.08 2p6pA1 THR 53 HB -0.03 0.04 -0.11 -0.04 4.32 4.18 2p6pA1 THR 53 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 2p6pA1 THR 54 H -0.01 0.12 -0.04 -0.55 8.28 7.81 2p6pA1 THR 54 HA 0.03 0.22 0.53 -0.75 4.39 4.42 2p6pA1 THR 54 HB 0.07 0.23 -0.08 -0.04 4.32 4.49 2p6pA1 THR 54 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.14 2p6pA1 ASP 55 H 0.03 0.26 0.13 -0.55 8.40 8.27 2p6pA1 ASP 55 HA -0.00 0.03 0.82 -0.75 4.63 4.72 2p6pA1 ASP 55 HB2 -0.02 0.06 0.08 -0.04 2.71 2.78 2p6pA1 ASP 55 HB3 -0.02 0.02 0.16 -0.04 2.70 2.81 2p6pA1 LEU 56 H 0.09 0.04 -0.19 -0.55 8.37 7.77 2p6pA1 LEU 56 HA -0.09 0.20 0.73 -0.75 4.35 4.44 2p6pA1 LEU 56 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 2p6pA1 LEU 56 HB3 -0.45 0.06 0.05 -0.04 1.64 1.25 2p6pA1 LEU 56 HG -0.08 -0.11 -0.01 -0.04 1.64 1.39 2p6pA1 LEU 56 HD13 -0.67 0.03 -0.03 -0.04 0.93 0.22 2p6pA1 LEU 56 HD23 -0.32 0.03 -0.06 -0.04 0.89 0.50 2p6pA1 PRO 57 HA 0.06 0.10 0.61 -0.51 4.44 4.70 2p6pA1 PRO 57 HB2 -0.03 -0.10 0.11 -0.04 2.28 2.21 2p6pA1 PRO 57 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 2p6pA1 PRO 57 HG2 -0.04 -0.13 0.03 -0.04 2.03 1.84 2p6pA1 PRO 57 HG3 -0.05 0.13 0.09 -0.04 2.03 2.17 2p6pA1 PRO 57 HD2 -0.10 0.11 0.23 -0.04 3.68 3.88 2p6pA1 PRO 57 HD3 -0.05 0.28 0.25 -0.04 3.65 4.08 2p6pA1 ILE 58 H 0.02 0.21 0.19 -0.55 8.25 8.12 2p6pA1 ILE 58 HA 0.23 0.12 0.34 -0.75 4.18 4.12 2p6pA1 ILE 58 HB -0.33 0.05 0.03 -0.04 1.89 1.59 2p6pA1 ILE 58 HG12 -0.05 0.07 0.11 -0.04 1.49 1.59 2p6pA1 ILE 58 HG13 -0.16 0.01 -0.06 -0.04 1.21 0.96 2p6pA1 ILE 58 HG23 0.16 -0.01 0.07 -0.04 0.93 1.11 2p6pA1 ILE 58 HD13 -0.06 0.01 -0.24 -0.04 0.88 0.55 2p6pA1 ARG 59 H -0.10 0.06 -0.20 -0.55 8.46 7.67 2p6pA1 ARG 59 HA -0.23 0.07 0.28 -0.75 4.34 3.70 2p6pA1 ARG 59 HB2 -0.12 -0.01 0.07 -0.04 1.90 1.80 2p6pA1 ARG 59 HB3 -0.09 -0.01 0.02 -0.04 1.80 1.68 2p6pA1 ARG 59 HG2 -0.11 0.06 -0.23 -0.04 1.67 1.35 2p6pA1 ARG 59 HG3 -0.13 0.01 0.03 -0.04 1.67 1.54 2p6pA1 ARG 59 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 2p6pA1 ARG 59 HD3 -0.07 0.05 -0.04 -0.04 3.22 3.11 2p6pA1 HIS 60 H -0.06 0.18 -0.37 -0.55 8.41 7.61 2p6pA1 HIS 60 HA -0.21 0.06 0.35 -0.75 4.63 4.07 2p6pA1 HIS 60 HB2 -0.28 -0.07 0.08 -0.04 3.26 2.95 2p6pA1 HIS 60 HB3 -0.65 0.10 0.04 -0.04 3.20 2.66 2p6pA1 HIS 60 HD2 -0.18 -0.02 -0.02 -0.04 6.97 6.71 2p6pA1 HIS 60 HE1 -0.21 0.05 -0.12 -0.04 7.75 7.43 2p6pA1 PHE 61 H -0.09 0.16 -0.17 -0.55 8.34 7.69 2p6pA1 PHE 61 HA -0.04 0.19 0.39 -0.75 4.62 4.40 2p6pA1 PHE 61 HB2 0.11 -0.07 0.09 -0.04 3.15 3.25 2p6pA1 PHE 61 HB3 0.20 0.10 0.05 -0.04 3.06 3.37 2p6pA1 PHE 61 HD2 0.11 0.01 -0.17 -0.04 7.28 7.19 2p6pA1 PHE 61 HE2 0.09 0.07 -0.12 -0.04 7.38 7.38 2p6pA1 PHE 61 HZ 0.04 -0.04 -0.04 -0.04 7.32 7.24 2p6pA1 ILE 62 H -0.36 0.55 -0.02 -0.55 8.25 7.87 2p6pA1 ILE 62 HA -0.58 0.01 0.50 -0.75 4.18 3.35 2p6pA1 ILE 62 HB -0.45 0.03 0.07 -0.04 1.89 1.50 2p6pA1 ILE 62 HG12 -2.72 -0.02 0.00 -0.04 1.49 -1.29 2p6pA1 ILE 62 HG13 -1.85 0.03 0.01 -0.04 1.21 -0.64 2p6pA1 ILE 62 HG23 -0.19 -0.01 -0.14 -0.04 0.93 0.55 2p6pA1 ILE 62 HD13 -0.69 -0.05 -0.16 -0.04 0.88 -0.06 2p6pA1 THR 63 H -0.20 0.41 -0.24 -0.55 8.28 7.69 2p6pA1 THR 63 HA -0.04 0.16 0.50 -0.75 4.39 4.26 2p6pA1 THR 63 HB -0.09 -0.08 0.11 -0.04 4.32 4.21 2p6pA1 THR 63 HG23 -0.12 -0.03 0.01 -0.04 1.22 1.04 2p6pA1 THR 64 H -0.18 0.36 -0.21 -0.55 8.28 7.70 2p6pA1 THR 64 HA -0.07 0.15 0.82 -0.75 4.39 4.53 2p6pA1 THR 64 HB -0.14 -0.02 -0.26 -0.04 4.32 3.86 2p6pA1 THR 64 HG23 -0.47 0.09 -0.16 -0.04 1.22 0.64 2p6pA1 ASP 65 H -0.01 0.57 0.14 -0.55 8.40 8.55 2p6pA1 ASP 65 HA 0.06 0.24 0.75 -0.75 4.63 4.92 2p6pA1 ASP 65 HB2 0.06 -0.07 0.18 -0.04 2.71 2.84 2p6pA1 ASP 65 HB3 0.06 0.09 0.04 -0.04 2.70 2.86 2p6pA1 ARG 66 H 0.07 0.18 0.18 -0.55 8.46 8.33 2p6pA1 ARG 66 HA 0.09 0.12 0.38 -0.75 4.34 4.18 2p6pA1 ARG 66 HB2 0.05 -0.01 0.11 -0.04 1.90 2.01 2p6pA1 ARG 66 HB3 0.06 0.05 0.13 -0.04 1.80 2.00 2p6pA1 ARG 66 HG2 0.10 0.02 0.10 -0.04 1.67 1.85 2p6pA1 ARG 66 HG3 0.07 -0.05 0.17 -0.04 1.67 1.82 2p6pA1 ARG 66 HD2 0.05 0.00 0.06 -0.04 3.22 3.29 2p6pA1 ARG 66 HD3 0.04 0.04 0.10 -0.04 3.22 3.36 2p6pA1 GLU 67 H 0.04 -0.01 -0.44 -0.55 8.60 7.63 2p6pA1 GLU 67 HA 0.03 0.20 0.58 -0.75 4.29 4.34 2p6pA1 GLU 67 HB2 0.02 -0.06 0.02 -0.04 2.09 2.03 2p6pA1 GLU 67 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 2p6pA1 GLU 67 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2p6pA1 GLU 67 HG3 0.02 0.06 0.00 -0.04 2.34 2.38 2p6pA1 GLY 68 H 0.02 0.58 -0.41 -0.55 8.43 8.07 2p6pA1 GLY 68 HA2 0.00 0.06 0.23 -0.51 4.01 3.79 2p6pA1 GLY 68 HA3 0.02 0.06 0.44 -0.51 4.01 4.02 2p6pA1 ARG 69 H 0.00 -0.05 -0.25 -0.55 8.46 7.61 2p6pA1 ARG 69 HA -0.01 0.24 0.92 -0.75 4.34 4.73 2p6pA1 ARG 69 HB2 0.01 -0.11 -0.01 -0.04 1.90 1.75 2p6pA1 ARG 69 HB3 -0.00 0.09 0.01 -0.04 1.80 1.86 2p6pA1 ARG 69 HG2 0.00 0.03 -0.04 -0.04 1.67 1.61 2p6pA1 ARG 69 HG3 0.01 0.08 -0.26 -0.04 1.67 1.45 2p6pA1 ARG 69 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 2p6pA1 ARG 69 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2p6pA1 PRO 70 HA -0.04 0.39 0.60 -0.51 4.44 4.87 2p6pA1 PRO 70 HB2 -0.02 -0.05 0.01 -0.04 2.28 2.18 2p6pA1 PRO 70 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 2p6pA1 PRO 70 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.05 2p6pA1 PRO 70 HG3 -0.03 0.05 0.11 -0.04 2.03 2.11 2p6pA1 PRO 70 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2p6pA1 PRO 70 HD3 -0.02 0.21 0.27 -0.04 3.65 4.06 2p6pA1 GLU 71 H -0.01 0.61 0.22 -0.55 8.60 8.87 2p6pA1 GLU 71 HA 0.02 0.08 0.86 -0.75 4.29 4.51 2p6pA1 GLU 71 HB2 0.08 -0.04 -0.13 -0.04 2.09 1.96 2p6pA1 GLU 71 HB3 0.18 0.11 -0.09 -0.04 1.99 2.15 2p6pA1 GLU 71 HG2 0.10 0.11 0.02 -0.04 2.34 2.52 2p6pA1 GLU 71 HG3 0.09 -0.05 0.06 -0.04 2.34 2.40 2p6pA1 ALA 72 H -0.02 0.11 0.10 -0.55 8.40 8.04 2p6pA1 ALA 72 HA -0.09 0.11 0.70 -0.75 4.34 4.30 2p6pA1 ALA 72 HB3 -0.06 0.00 0.03 -0.04 1.41 1.33 2p6pA1 ILE 73 H -0.21 0.10 0.14 -0.55 8.25 7.73 2p6pA1 ILE 73 HA -1.05 0.18 0.67 -0.75 4.18 3.23 2p6pA1 ILE 73 HB -0.21 -0.07 0.13 -0.04 1.89 1.69 2p6pA1 ILE 73 HG12 -0.62 0.14 -0.05 -0.04 1.49 0.91 2p6pA1 ILE 73 HG13 -0.20 -0.01 0.06 -0.04 1.21 1.01 2p6pA1 ILE 73 HG23 -0.33 0.03 -0.03 -0.04 0.93 0.57 2p6pA1 ILE 73 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 2p6pA1 PRO 74 HA -0.08 0.11 0.59 -0.51 4.44 4.55 2p6pA1 PRO 74 HB2 -0.01 -0.13 -0.02 -0.04 2.28 2.08 2p6pA1 PRO 74 HB3 -0.04 0.09 0.05 -0.04 2.02 2.08 2p6pA1 PRO 74 HG2 0.02 -0.08 -0.40 -0.04 2.03 1.52 2p6pA1 PRO 74 HG3 0.03 0.10 -0.06 -0.04 2.03 2.07 2p6pA1 PRO 74 HD2 -0.48 0.04 0.20 -0.04 3.68 3.40 2p6pA1 PRO 74 HD3 -0.38 0.32 0.24 -0.04 3.65 3.79 2p6pA1 SER 75 H -0.03 0.07 0.18 -0.55 8.46 8.13 2p6pA1 SER 75 HA -0.01 0.17 0.66 -0.75 4.49 4.56 2p6pA1 SER 75 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 2p6pA1 SER 75 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 2p6pA1 ASP 76 H 0.00 0.02 0.09 -0.55 8.40 7.96 2p6pA1 ASP 76 HA 0.01 0.16 0.51 -0.75 4.63 4.57 2p6pA1 ASP 76 HB2 0.01 0.10 0.16 -0.04 2.71 2.94 2p6pA1 ASP 76 HB3 0.02 -0.06 0.14 -0.04 2.70 2.75 2p6pA1 PRO 77 HA 0.04 0.06 0.36 -0.51 4.44 4.39 2p6pA1 PRO 77 HB2 0.03 0.05 0.05 -0.04 2.28 2.37 2p6pA1 PRO 77 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 2p6pA1 PRO 77 HG2 0.02 0.09 0.12 -0.04 2.03 2.21 2p6pA1 PRO 77 HG3 0.02 0.10 0.15 -0.04 2.03 2.26 2p6pA1 PRO 77 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 2p6pA1 PRO 77 HD3 0.02 0.16 0.31 -0.04 3.65 4.09 2p6pA1 VAL 78 H 0.03 0.15 -0.07 -0.55 8.24 7.80 2p6pA1 VAL 78 HA 0.04 0.11 0.56 -0.75 4.13 4.08 2p6pA1 VAL 78 HB 0.03 -0.05 0.09 -0.04 2.12 2.16 2p6pA1 VAL 78 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 2p6pA1 VAL 78 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2p6pA1 ALA 79 H 0.04 0.04 -0.19 -0.55 8.40 7.75 2p6pA1 ALA 79 HA 0.07 0.09 0.44 -0.75 4.34 4.19 2p6pA1 ALA 79 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 2p6pA1 GLN 80 H 0.07 0.61 -0.25 -0.55 8.47 8.35 2p6pA1 GLN 80 HA 0.18 0.09 0.48 -0.75 4.36 4.36 2p6pA1 GLN 80 HB2 0.06 0.20 -0.08 -0.04 2.15 2.29 2p6pA1 GLN 80 HB3 0.10 -0.09 0.02 -0.04 2.02 2.01 2p6pA1 GLN 80 HG2 0.23 -0.10 0.01 -0.04 2.40 2.50 2p6pA1 GLN 80 HG3 0.09 0.12 0.10 -0.04 2.39 2.66 2p6pA1 GLN 80 HE21 0.03 -0.11 0.07 -0.04 6.97 6.92 2p6pA1 GLN 80 HE22 0.01 0.49 0.17 -0.04 7.69 8.33 2p6pA1 ALA 81 H 0.10 0.51 -0.15 -0.55 8.40 8.31 2p6pA1 ALA 81 HA 0.11 -0.05 0.56 -0.75 4.34 4.21 2p6pA1 ALA 81 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 2p6pA1 ARG 82 H 0.10 0.51 -0.07 -0.55 8.46 8.44 2p6pA1 ARG 82 HA 0.05 0.05 0.52 -0.75 4.34 4.21 2p6pA1 ARG 82 HB2 0.11 0.09 0.17 -0.04 1.90 2.23 2p6pA1 ARG 82 HB3 0.07 -0.04 0.08 -0.04 1.80 1.86 2p6pA1 ARG 82 HG2 0.06 0.22 0.11 -0.04 1.67 2.02 2p6pA1 ARG 82 HG3 0.05 -0.06 -0.01 -0.04 1.67 1.61 2p6pA1 ARG 82 HD2 0.03 -0.05 -0.10 -0.04 3.22 3.06 2p6pA1 ARG 82 HD3 0.03 0.20 0.04 -0.04 3.22 3.44 2p6pA1 PHE 83 H 0.28 0.69 -0.04 -0.55 8.34 8.71 2p6pA1 PHE 83 HA 0.13 0.01 0.46 -0.75 4.62 4.47 2p6pA1 PHE 83 HB2 0.10 0.02 0.17 -0.04 3.15 3.40 2p6pA1 PHE 83 HB3 0.14 0.05 0.26 -0.04 3.06 3.46 2p6pA1 PHE 83 HD2 0.20 -0.00 -0.00 -0.04 7.28 7.43 2p6pA1 PHE 83 HE2 0.10 0.01 -0.05 -0.04 7.38 7.40 2p6pA1 PHE 83 HZ -0.07 0.22 0.03 -0.04 7.32 7.46 2p6pA1 THR 84 H 0.26 0.51 -0.24 -0.55 8.28 8.26 2p6pA1 THR 84 HA -0.03 -0.01 0.48 -0.75 4.39 4.07 2p6pA1 THR 84 HB 0.10 0.18 0.23 -0.04 4.32 4.79 2p6pA1 THR 84 HG23 0.16 -0.03 -0.01 -0.04 1.22 1.29 2p6pA1 GLY 85 H 0.01 0.51 -0.02 -0.55 8.43 8.38 2p6pA1 GLY 85 HA2 0.06 -0.06 0.42 -0.51 4.01 3.92 2p6pA1 GLY 85 HA3 -0.00 0.22 0.38 -0.51 4.01 4.09 2p6pA1 ARG 86 H -0.04 0.60 -0.16 -0.55 8.46 8.30 2p6pA1 ARG 86 HA -0.02 0.04 0.35 -0.75 4.34 3.96 2p6pA1 ARG 86 HB2 0.03 0.03 0.09 -0.04 1.90 2.01 2p6pA1 ARG 86 HB3 -0.03 0.12 0.21 -0.04 1.80 2.06 2p6pA1 ARG 86 HG2 0.04 0.04 -0.14 -0.04 1.67 1.58 2p6pA1 ARG 86 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 2p6pA1 ARG 86 HD2 0.08 -0.04 0.02 -0.04 3.22 3.24 2p6pA1 ARG 86 HD3 0.07 0.01 0.03 -0.04 3.22 3.29 2p6pA1 TRP 87 H -0.19 0.59 -0.05 -0.55 7.97 7.78 2p6pA1 TRP 87 HA -0.09 0.12 0.44 -0.75 4.62 4.34 2p6pA1 TRP 87 HB2 -0.15 0.06 -0.23 -0.04 3.23 2.87 2p6pA1 TRP 87 HB3 -0.57 0.11 0.09 -0.04 3.23 2.82 2p6pA1 TRP 87 HD1 -1.02 0.10 -0.06 -0.04 7.22 6.19 2p6pA1 TRP 87 HE1 0.06 -0.05 0.05 -0.04 10.20 10.22 2p6pA1 TRP 87 HE3 -0.24 -0.01 -0.38 -0.04 7.59 6.93 2p6pA1 TRP 87 HZ2 -0.10 0.03 0.06 -0.04 7.44 7.39 2p6pA1 TRP 87 HZ3 -0.49 -0.10 -0.02 -0.04 7.13 6.48 2p6pA1 TRP 87 HH2 -0.50 -0.16 0.01 -0.04 7.19 6.50 2p6pA1 PHE 88 H -0.57 0.51 -0.06 -0.55 8.34 7.66 2p6pA1 PHE 88 HA -0.32 -0.06 0.57 -0.75 4.62 4.06 2p6pA1 PHE 88 HB2 -0.25 0.16 0.21 -0.04 3.15 3.24 2p6pA1 PHE 88 HB3 -0.10 0.11 0.11 -0.04 3.06 3.14 2p6pA1 PHE 88 HD2 -0.57 0.24 0.09 -0.04 7.28 7.00 2p6pA1 PHE 88 HE2 -0.14 -0.08 0.02 -0.04 7.38 7.13 2p6pA1 PHE 88 HZ -0.07 -0.11 0.02 -0.04 7.32 7.11 2p6pA1 ALA 89 H 0.07 0.55 -0.23 -0.55 8.40 8.24 2p6pA1 ALA 89 HA 0.14 -0.04 0.52 -0.75 4.34 4.20 2p6pA1 ALA 89 HB3 -0.13 0.03 0.14 -0.04 1.41 1.41 2p6pA1 ARG 90 H 0.07 0.66 0.03 -0.55 8.46 8.67 2p6pA1 ARG 90 HA 0.06 0.05 0.59 -0.75 4.34 4.28 2p6pA1 ARG 90 HB2 0.18 -0.04 0.10 -0.04 1.90 2.10 2p6pA1 ARG 90 HB3 0.10 -0.01 0.14 -0.04 1.80 1.99 2p6pA1 ARG 90 HG2 0.17 0.16 0.25 -0.04 1.67 2.20 2p6pA1 ARG 90 HG3 0.32 -0.02 0.04 -0.04 1.67 1.98 2p6pA1 ARG 90 HD2 0.15 -0.05 0.06 -0.04 3.22 3.34 2p6pA1 ARG 90 HD3 0.11 -0.12 0.07 -0.04 3.22 3.23 2p6pA1 MET 91 H -0.05 0.48 -0.23 -0.55 8.47 8.11 2p6pA1 MET 91 HA -1.41 0.03 0.51 -0.75 4.52 2.89 2p6pA1 MET 91 HB2 -0.33 0.10 0.15 -0.04 2.15 2.04 2p6pA1 MET 91 HB3 -0.17 0.17 0.11 -0.04 2.03 2.09 2p6pA1 MET 91 HG2 -0.29 -0.03 -0.15 -0.04 2.63 2.12 2p6pA1 MET 91 HG3 -1.29 -0.00 -0.00 -0.04 2.56 1.22 2p6pA1 MET 91 HE3 0.03 -0.01 0.05 -0.04 2.10 2.12 2p6pA1 ALA 92 H -0.01 0.47 -0.16 -0.55 8.40 8.15 2p6pA1 ALA 92 HA -0.02 -0.04 0.44 -0.75 4.34 3.97 2p6pA1 ALA 92 HB3 0.10 0.03 -0.00 -0.04 1.41 1.49 2p6pA1 ALA 93 H 0.01 0.76 -0.00 -0.55 8.40 8.62 2p6pA1 ALA 93 HA 0.02 0.02 0.40 -0.75 4.34 4.02 2p6pA1 ALA 93 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2p6pA1 SER 94 H 0.00 0.43 -0.40 -0.55 8.46 7.95 2p6pA1 SER 94 HA 0.08 0.06 0.54 -0.75 4.49 4.42 2p6pA1 SER 94 HB2 0.27 0.03 0.12 -0.04 3.95 4.33 2p6pA1 SER 94 HB3 0.06 0.06 0.16 -0.04 3.93 4.17 2p6pA1 SER 95 H -0.03 0.41 -0.21 -0.55 8.46 8.08 2p6pA1 SER 95 HA 0.01 0.10 0.57 -0.75 4.49 4.42 2p6pA1 SER 95 HB2 -0.03 0.12 0.14 -0.04 3.95 4.14 2p6pA1 SER 95 HB3 -0.01 -0.11 0.03 -0.04 3.93 3.80 2p6pA1 LEU 96 H 0.01 0.33 -0.37 -0.55 8.37 7.79 2p6pA1 LEU 96 HA -0.00 -0.04 0.17 -0.75 4.35 3.73 2p6pA1 LEU 96 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 2p6pA1 LEU 96 HB3 -0.01 0.13 0.11 -0.04 1.64 1.84 2p6pA1 LEU 96 HG -0.11 -0.02 -0.26 -0.04 1.64 1.21 2p6pA1 LEU 96 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2p6pA1 LEU 96 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2p6pA1 PRO 97 HA -0.03 0.08 0.49 -0.51 4.44 4.47 2p6pA1 PRO 97 HB2 0.01 0.00 0.05 -0.04 2.28 2.31 2p6pA1 PRO 97 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 2p6pA1 PRO 97 HG2 0.01 0.05 0.08 -0.04 2.03 2.14 2p6pA1 PRO 97 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2p6pA1 PRO 97 HD2 0.01 0.26 -0.16 -0.04 3.68 3.75 2p6pA1 PRO 97 HD3 0.00 0.21 0.10 -0.04 3.65 3.92 2p6pA1 ARG 98 H 0.02 0.24 -0.15 -0.55 8.46 8.02 2p6pA1 ARG 98 HA 0.04 0.03 0.53 -0.75 4.34 4.18 2p6pA1 ARG 98 HB2 0.02 -0.06 0.12 -0.04 1.90 1.95 2p6pA1 ARG 98 HB3 0.01 0.21 0.18 -0.04 1.80 2.17 2p6pA1 ARG 98 HG2 0.03 -0.03 -0.24 -0.04 1.67 1.39 2p6pA1 ARG 98 HG3 0.03 -0.06 0.04 -0.04 1.67 1.64 2p6pA1 ARG 98 HD2 -0.01 0.19 -0.08 -0.04 3.22 3.27 2p6pA1 ARG 98 HD3 -0.03 0.08 -0.01 -0.04 3.22 3.22 2p6pA1 MET 99 H 0.02 0.58 -0.06 -0.55 8.47 8.47 2p6pA1 MET 99 HA 0.12 -0.01 0.41 -0.75 4.52 4.29 2p6pA1 MET 99 HB2 0.02 0.10 0.04 -0.04 2.15 2.27 2p6pA1 MET 99 HB3 0.06 -0.02 -0.04 -0.04 2.03 1.98 2p6pA1 MET 99 HG2 -0.01 0.19 0.09 -0.04 2.63 2.86 2p6pA1 MET 99 HG3 -0.01 -0.11 -0.06 -0.04 2.56 2.35 2p6pA1 MET 99 HE3 -0.01 0.00 -0.10 -0.04 2.10 1.94 2p6pA1 LEU 100 H 0.02 0.68 -0.10 -0.55 8.37 8.42 2p6pA1 LEU 100 HA 0.03 0.05 0.53 -0.75 4.35 4.20 2p6pA1 LEU 100 HB2 -0.04 0.19 0.20 -0.04 1.64 1.95 2p6pA1 LEU 100 HB3 -0.03 -0.00 -0.07 -0.04 1.64 1.50 2p6pA1 LEU 100 HG -0.13 0.00 -0.03 -0.04 1.64 1.45 2p6pA1 LEU 100 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 2p6pA1 LEU 100 HD23 -0.34 -0.00 -0.10 -0.04 0.89 0.41 2p6pA1 ASP 101 H 0.04 0.43 -0.14 -0.55 8.40 8.19 2p6pA1 ASP 101 HA 0.03 0.05 0.46 -0.75 4.63 4.42 2p6pA1 ASP 101 HB2 0.07 0.13 0.23 -0.04 2.71 3.09 2p6pA1 ASP 101 HB3 0.06 -0.05 -0.00 -0.04 2.70 2.66 2p6pA1 PHE 102 H 0.20 0.66 -0.01 -0.55 8.34 8.65 2p6pA1 PHE 102 HA 0.06 0.01 0.41 -0.75 4.62 4.35 2p6pA1 PHE 102 HB2 0.00 -0.03 0.07 -0.04 3.15 3.15 2p6pA1 PHE 102 HB3 0.00 0.07 0.11 -0.04 3.06 3.20 2p6pA1 PHE 102 HD2 -0.00 0.03 -0.11 -0.04 7.28 7.17 2p6pA1 PHE 102 HE2 -0.23 0.01 -0.12 -0.04 7.38 7.00 2p6pA1 PHE 102 HZ -1.15 0.03 -0.14 -0.04 7.32 6.02 2p6pA1 SER 103 H 0.12 0.49 -0.37 -0.55 8.46 8.16 2p6pA1 SER 103 HA -0.09 -0.02 0.24 -0.75 4.49 3.86 2p6pA1 SER 103 HB2 0.07 0.08 0.09 -0.04 3.95 4.15 2p6pA1 SER 103 HB3 0.09 0.00 0.01 -0.04 3.93 4.00 2p6pA1 ARG 104 H 0.01 0.48 -0.16 -0.55 8.46 8.24 2p6pA1 ARG 104 HA -0.00 0.09 0.61 -0.75 4.34 4.28 2p6pA1 ARG 104 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 2p6pA1 ARG 104 HB3 -0.00 -0.07 0.03 -0.04 1.80 1.72 2p6pA1 ARG 104 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 2p6pA1 ARG 104 HG3 0.02 0.05 0.04 -0.04 1.67 1.73 2p6pA1 ARG 104 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 2p6pA1 ARG 104 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2p6pA1 ALA 105 H -0.08 0.29 -0.42 -0.55 8.40 7.64 2p6pA1 ALA 105 HA -0.03 0.09 0.69 -0.75 4.34 4.34 2p6pA1 ALA 105 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 2p6pA1 TRP 106 H -0.21 0.48 0.04 -0.55 7.97 7.73 2p6pA1 TRP 106 HA -0.21 0.09 0.60 -0.75 4.62 4.35 2p6pA1 TRP 106 HB2 -1.19 -0.04 0.01 -0.04 3.23 1.97 2p6pA1 TRP 106 HB3 -0.72 -0.01 -0.07 -0.04 3.23 2.40 2p6pA1 TRP 106 HD1 -0.00 -0.03 -0.06 -0.04 7.22 7.09 2p6pA1 TRP 106 HE1 0.09 -0.03 -0.10 -0.04 10.20 10.12 2p6pA1 TRP 106 HE3 -0.04 0.06 -0.39 -0.04 7.59 7.18 2p6pA1 TRP 106 HZ2 0.10 -0.03 -0.32 -0.04 7.44 7.15 2p6pA1 TRP 106 HZ3 0.05 -0.07 -0.50 -0.04 7.13 6.56 2p6pA1 TRP 106 HH2 0.10 0.12 -0.23 -0.04 7.19 7.14 2p6pA1 ARG 107 H -0.03 0.40 -0.16 -0.55 8.46 8.12 2p6pA1 ARG 107 HA -0.03 0.14 0.32 -0.75 4.34 4.01 2p6pA1 ARG 107 HB2 -0.25 0.05 -0.05 -0.04 1.90 1.61 2p6pA1 ARG 107 HB3 -0.12 -0.02 0.03 -0.04 1.80 1.64 2p6pA1 ARG 107 HG2 -0.07 0.08 -0.10 -0.04 1.67 1.54 2p6pA1 ARG 107 HG3 -0.12 0.04 -0.48 -0.04 1.67 1.07 2p6pA1 ARG 107 HD2 -0.07 -0.04 -0.05 -0.04 3.22 3.02 2p6pA1 ARG 107 HD3 -0.12 -0.05 -0.07 -0.04 3.22 2.93 2p6pA1 PRO 108 HA 0.13 0.06 0.43 -0.51 4.44 4.55 2p6pA1 PRO 108 HB2 0.19 0.02 -0.13 -0.04 2.28 2.32 2p6pA1 PRO 108 HB3 0.51 -0.07 -0.03 -0.04 2.02 2.39 2p6pA1 PRO 108 HG2 0.13 0.06 -0.05 -0.04 2.03 2.14 2p6pA1 PRO 108 HG3 0.22 -0.06 -0.04 -0.04 2.03 2.11 2p6pA1 PRO 108 HD2 0.10 0.28 0.20 -0.04 3.68 4.22 2p6pA1 PRO 108 HD3 0.35 -0.02 -0.04 -0.04 3.65 3.90 2p6pA1 ASP 109 H -0.00 0.64 0.41 -0.55 8.40 8.90 2p6pA1 ASP 109 HA -0.15 0.16 0.77 -0.75 4.63 4.65 2p6pA1 ASP 109 HB2 -0.07 0.04 0.16 -0.04 2.71 2.79 2p6pA1 ASP 109 HB3 -0.23 -0.01 0.12 -0.04 2.70 2.55 2p6pA1 LEU 110 H 0.07 0.21 0.12 -0.55 8.37 8.22 2p6pA1 LEU 110 HA 0.01 0.24 0.63 -0.75 4.35 4.48 2p6pA1 LEU 110 HB2 -0.01 0.11 -0.25 -0.04 1.64 1.44 2p6pA1 LEU 110 HB3 -0.05 -0.06 -0.11 -0.04 1.64 1.38 2p6pA1 LEU 110 HG -0.12 -0.03 -0.44 -0.04 1.64 1.00 2p6pA1 LEU 110 HD13 -0.09 0.05 -0.14 -0.04 0.93 0.71 2p6pA1 LEU 110 HD23 -0.12 0.00 -0.18 -0.04 0.89 0.55 2p6pA1 ILE 111 H -0.02 0.65 0.24 -0.55 8.25 8.58 2p6pA1 ILE 111 HA -0.05 0.30 1.08 -0.75 4.18 4.76 2p6pA1 ILE 111 HB 0.04 0.02 0.06 -0.04 1.89 1.96 2p6pA1 ILE 111 HG12 0.07 -0.01 -0.10 -0.04 1.49 1.41 2p6pA1 ILE 111 HG13 0.06 -0.01 -0.42 -0.04 1.21 0.79 2p6pA1 ILE 111 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2p6pA1 ILE 111 HD13 0.05 -0.00 -0.17 -0.04 0.88 0.72 2p6pA1 VAL 112 H -0.26 0.75 0.37 -0.55 8.24 8.54 2p6pA1 VAL 112 HA -0.09 0.35 1.09 -0.75 4.13 4.73 2p6pA1 VAL 112 HB -0.95 -0.08 0.12 -0.04 2.12 1.17 2p6pA1 VAL 112 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 2p6pA1 VAL 112 HG23 -0.44 0.01 -0.21 -0.04 0.95 0.26 2p6pA1 GLY 113 H 0.09 0.56 0.35 -0.55 8.43 8.89 2p6pA1 GLY 113 HA2 0.06 0.16 1.22 -0.51 4.01 4.94 2p6pA1 GLY 113 HA3 0.03 0.01 0.45 -0.51 4.01 3.99 2p6pA1 GLY 114 H 0.05 0.47 0.37 -0.55 8.43 8.77 2p6pA1 GLY 114 HA2 -0.24 0.37 0.63 -0.51 4.01 4.27 2p6pA1 GLY 114 HA3 -0.36 -0.13 0.39 -0.51 4.01 3.41 2p6pA1 THR 115 H -1.75 0.06 0.21 -0.55 8.28 6.25 2p6pA1 THR 115 HA -0.43 0.16 0.21 -0.75 4.39 3.58 2p6pA1 THR 115 HB -1.20 -0.13 0.11 -0.04 4.32 3.06 2p6pA1 THR 115 HG23 -0.24 0.03 -0.05 -0.04 1.22 0.92 2p6pA1 MET 116 H -1.51 -0.02 -0.17 -0.55 8.47 6.23 2p6pA1 MET 116 HA -1.27 0.33 0.91 -0.75 4.52 3.74 2p6pA1 MET 116 HB2 -1.16 -0.09 0.06 -0.04 2.15 0.92 2p6pA1 MET 116 HB3 -1.02 0.00 0.19 -0.04 2.03 1.17 2p6pA1 MET 116 HG2 -0.44 0.02 -0.05 -0.04 2.63 2.11 2p6pA1 MET 116 HG3 -0.39 0.14 -0.12 -0.04 2.56 2.14 2p6pA1 MET 116 HE3 -0.30 -0.00 -0.05 -0.04 2.10 1.71 2p6pA1 SER 117 H -0.54 0.48 -0.51 -0.55 8.46 7.35 2p6pA1 SER 117 HA -0.02 0.06 0.64 -0.75 4.49 4.41 2p6pA1 SER 117 HB2 -0.10 0.09 0.25 -0.04 3.95 4.14 2p6pA1 SER 117 HB3 0.01 -0.01 0.18 -0.04 3.93 4.07 2p6pA1 TYR 118 H -0.19 0.43 -0.17 -0.55 8.29 7.82 2p6pA1 TYR 118 HA -0.10 0.14 -0.01 -0.75 4.56 3.82 2p6pA1 TYR 118 HB2 -0.03 -0.00 0.01 -0.04 3.06 3.00 2p6pA1 TYR 118 HB3 -0.05 0.03 0.01 -0.04 2.98 2.92 2p6pA1 TYR 118 HD2 -0.05 0.04 -0.19 -0.04 7.15 6.91 2p6pA1 TYR 118 HE2 -0.03 0.02 0.03 -0.04 6.85 6.84 2p6pA1 VAL 119 H 0.03 0.04 -0.36 -0.55 8.24 7.40 2p6pA1 VAL 119 HA 0.02 0.09 0.47 -0.75 4.13 3.96 2p6pA1 VAL 119 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 2p6pA1 VAL 119 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 2p6pA1 VAL 119 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 2p6pA1 ALA 120 H -0.06 0.51 -0.18 -0.55 8.40 8.12 2p6pA1 ALA 120 HA -0.06 0.04 0.28 -0.75 4.34 3.84 2p6pA1 ALA 120 HB3 -0.10 0.02 0.02 -0.04 1.41 1.31 2p6pA1 PRO 121 HA -0.41 0.08 0.45 -0.51 4.44 4.06 2p6pA1 PRO 121 HB2 -0.12 0.04 -0.13 -0.04 2.28 2.03 2p6pA1 PRO 121 HB3 -0.30 0.07 -0.01 -0.04 2.02 1.73 2p6pA1 PRO 121 HG2 -0.03 0.12 0.00 -0.04 2.03 2.07 2p6pA1 PRO 121 HG3 -0.08 0.02 -0.06 -0.04 2.03 1.88 2p6pA1 PRO 121 HD2 -0.18 0.06 -0.05 -0.04 3.68 3.48 2p6pA1 PRO 121 HD3 -0.60 0.11 -0.02 -0.04 3.65 3.10 2p6pA1 LEU 122 H -0.05 0.35 -0.38 -0.55 8.37 7.75 2p6pA1 LEU 122 HA 0.01 0.07 0.49 -0.75 4.35 4.16 2p6pA1 LEU 122 HB2 0.04 0.05 0.11 -0.04 1.64 1.79 2p6pA1 LEU 122 HB3 0.12 -0.02 -0.03 -0.04 1.64 1.67 2p6pA1 LEU 122 HG 0.01 0.13 -0.01 -0.04 1.64 1.74 2p6pA1 LEU 122 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.73 2p6pA1 LEU 122 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 2p6pA1 LEU 123 H 0.01 0.66 -0.07 -0.55 8.37 8.42 2p6pA1 LEU 123 HA 0.10 -0.01 0.35 -0.75 4.35 4.04 2p6pA1 LEU 123 HB2 0.01 0.15 0.13 -0.04 1.64 1.89 2p6pA1 LEU 123 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.59 2p6pA1 LEU 123 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 2p6pA1 LEU 123 HD13 0.05 -0.04 -0.17 -0.04 0.93 0.73 2p6pA1 LEU 123 HD23 0.05 -0.03 -0.24 -0.04 0.89 0.63 2p6pA1 ALA 124 H -0.03 0.45 -0.20 -0.55 8.40 8.07 2p6pA1 ALA 124 HA 0.02 0.02 0.30 -0.75 4.34 3.92 2p6pA1 ALA 124 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2p6pA1 LEU 125 H -0.01 0.38 -0.34 -0.55 8.37 7.85 2p6pA1 LEU 125 HA -0.03 0.03 0.34 -0.75 4.35 3.93 2p6pA1 LEU 125 HB2 -0.09 0.07 0.15 -0.04 1.64 1.73 2p6pA1 LEU 125 HB3 -0.14 -0.02 -0.02 -0.04 1.64 1.42 2p6pA1 LEU 125 HG -0.04 0.02 0.02 -0.04 1.64 1.60 2p6pA1 LEU 125 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 2p6pA1 LEU 125 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2p6pA1 HIS 126 H 0.08 0.45 -0.12 -0.55 8.41 8.28 2p6pA1 HIS 126 HA 0.00 0.03 0.50 -0.75 4.63 4.41 2p6pA1 HIS 126 HB2 0.01 0.05 0.16 -0.04 3.26 3.44 2p6pA1 HIS 126 HB3 0.01 -0.04 -0.00 -0.04 3.20 3.12 2p6pA1 HIS 126 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2p6pA1 HIS 126 HE1 -0.00 -0.07 -0.05 -0.04 7.75 7.59 2p6pA1 LEU 127 H 0.09 0.54 -0.11 -0.55 8.37 8.34 2p6pA1 LEU 127 HA 0.07 0.10 0.39 -0.75 4.35 4.16 2p6pA1 LEU 127 HB2 0.06 0.05 -0.04 -0.04 1.64 1.67 2p6pA1 LEU 127 HB3 0.06 0.01 -0.01 -0.04 1.64 1.65 2p6pA1 LEU 127 HG 0.10 -0.03 -0.01 -0.04 1.64 1.66 2p6pA1 LEU 127 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 2p6pA1 LEU 127 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 2p6pA1 GLY 128 H 0.03 0.37 -0.14 -0.55 8.43 8.15 2p6pA1 GLY 128 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 2p6pA1 GLY 128 HA3 0.03 -0.01 0.41 -0.51 4.01 3.94 2p6pA1 VAL 129 H 0.03 0.13 -0.02 -0.55 8.24 7.84 2p6pA1 VAL 129 HA 0.01 0.28 0.89 -0.75 4.13 4.55 2p6pA1 VAL 129 HB 0.10 0.10 -0.22 -0.04 2.12 2.05 2p6pA1 VAL 129 HG13 0.14 0.08 -0.23 -0.04 0.97 0.91 2p6pA1 VAL 129 HG23 0.05 -0.04 -0.26 -0.04 0.95 0.66 2p6pA1 PRO 130 HA -0.29 0.05 0.38 -0.51 4.44 4.07 2p6pA1 PRO 130 HB2 -0.25 -0.07 -0.17 -0.04 2.28 1.75 2p6pA1 PRO 130 HB3 -0.79 0.01 0.02 -0.04 2.02 1.22 2p6pA1 PRO 130 HG2 -0.20 0.02 0.01 -0.04 2.03 1.83 2p6pA1 PRO 130 HG3 -0.94 0.06 0.07 -0.04 2.03 1.17 2p6pA1 PRO 130 HD2 0.02 0.32 0.29 -0.04 3.68 4.28 2p6pA1 PRO 130 HD3 -0.25 0.19 0.23 -0.04 3.65 3.78 2p6pA1 HIS 131 H -0.03 0.11 0.21 -0.55 8.41 8.16 2p6pA1 HIS 131 HA -0.08 0.36 1.03 -0.75 4.63 5.18 2p6pA1 HIS 131 HB2 -0.05 0.07 -0.08 -0.04 3.26 3.17 2p6pA1 HIS 131 HB3 -0.05 -0.02 0.14 -0.04 3.20 3.23 2p6pA1 HIS 131 HD2 -0.06 0.07 -0.10 -0.04 6.97 6.84 2p6pA1 HIS 131 HE1 -0.09 -0.01 -0.13 -0.04 7.75 7.48 2p6pA1 ALA 132 H -0.10 0.71 0.37 -0.55 8.40 8.84 2p6pA1 ALA 132 HA -0.27 0.20 1.11 -0.75 4.34 4.63 2p6pA1 ALA 132 HB3 -0.12 -0.01 -0.01 -0.04 1.41 1.23 2p6pA1 ARG 133 H -0.21 0.60 0.37 -0.55 8.46 8.66 2p6pA1 ARG 133 HA -0.06 0.33 1.06 -0.75 4.34 4.91 2p6pA1 ARG 133 HB2 -0.13 0.01 0.01 -0.04 1.90 1.76 2p6pA1 ARG 133 HB3 0.04 -0.03 0.21 -0.04 1.80 1.97 2p6pA1 ARG 133 HG2 0.13 -0.10 -0.41 -0.04 1.67 1.24 2p6pA1 ARG 133 HG3 -0.09 0.13 -0.24 -0.04 1.67 1.43 2p6pA1 ARG 133 HD2 -0.21 -0.01 -0.02 -0.04 3.22 2.94 2p6pA1 ARG 133 HD3 -0.06 -0.14 -0.05 -0.04 3.22 2.93 2p6pA1 GLN 134 H -0.03 0.54 0.20 -0.55 8.47 8.63 2p6pA1 GLN 134 HA -0.06 0.32 1.08 -0.75 4.36 4.94 2p6pA1 GLN 134 HB2 0.04 -0.00 -0.07 -0.04 2.15 2.07 2p6pA1 GLN 134 HB3 0.06 -0.09 -0.00 -0.04 2.02 1.95 2p6pA1 GLN 134 HG2 0.00 0.12 -0.02 -0.04 2.40 2.46 2p6pA1 GLN 134 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.26 2p6pA1 GLN 134 HE21 0.15 0.37 -0.06 -0.04 6.97 7.40 2p6pA1 GLN 134 HE22 0.11 0.41 0.01 -0.04 7.69 8.18 2p6pA1 THR 135 H -0.13 0.59 0.33 -0.55 8.28 8.52 2p6pA1 THR 135 HA -0.26 -0.04 0.77 -0.75 4.39 4.11 2p6pA1 THR 135 HB -0.04 -0.06 0.22 -0.04 4.32 4.40 2p6pA1 THR 135 HG23 0.02 0.05 0.07 -0.04 1.22 1.32 2p6pA1 TRP 136 H -0.08 0.02 0.22 -0.55 7.97 7.58 2p6pA1 TRP 136 HA 0.03 0.36 0.87 -0.75 4.62 5.12 2p6pA1 TRP 136 HB2 0.03 -0.00 0.14 -0.04 3.23 3.35 2p6pA1 TRP 136 HB3 0.02 0.13 -0.07 -0.04 3.23 3.27 2p6pA1 TRP 136 HD1 -0.04 0.08 -0.31 -0.04 7.22 6.92 2p6pA1 TRP 136 HE1 -0.15 0.05 -0.04 -0.04 10.20 10.02 2p6pA1 TRP 136 HE3 -0.00 0.22 0.09 -0.04 7.59 7.86 2p6pA1 TRP 136 HZ2 -0.70 0.10 -0.02 -0.04 7.44 6.78 2p6pA1 TRP 136 HZ3 -0.03 0.14 -0.15 -0.04 7.13 7.05 2p6pA1 TRP 136 HH2 -0.24 0.12 -0.21 -0.04 7.19 6.82 2p6pA1 ASP 137 H 0.20 0.22 0.14 -0.55 8.40 8.40 2p6pA1 ASP 137 HA 0.03 0.15 0.18 -0.75 4.63 4.23 2p6pA1 ASP 137 HB2 0.04 -0.07 0.17 -0.04 2.71 2.82 2p6pA1 ASP 137 HB3 0.09 0.27 0.16 -0.04 2.70 3.18 2p6pA1 ALA 138 H 0.01 0.17 0.06 -0.55 8.40 8.09 2p6pA1 ALA 138 HA 0.01 0.20 0.69 -0.75 4.34 4.49 2p6pA1 ALA 138 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2p6pA1 VAL 139 H 0.07 -0.01 -0.40 -0.55 8.24 7.34 2p6pA1 VAL 139 HA 0.03 0.13 0.50 -0.75 4.13 4.03 2p6pA1 VAL 139 HB 0.10 -0.09 0.01 -0.04 2.12 2.09 2p6pA1 VAL 139 HG13 0.04 0.05 -0.18 -0.04 0.97 0.84 2p6pA1 VAL 139 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.89 2p6pA1 ASP 140 H 0.02 0.17 0.22 -0.55 8.40 8.26 2p6pA1 ASP 140 HA 0.01 0.10 0.48 -0.75 4.63 4.47 2p6pA1 ASP 140 HB2 0.01 -0.06 0.12 -0.04 2.71 2.73 2p6pA1 ASP 140 HB3 0.01 -0.04 0.09 -0.04 2.70 2.71 2p6pA1 ALA 141 H -0.03 0.23 0.20 -0.55 8.40 8.25 2p6pA1 ALA 141 HA -0.16 0.16 0.83 -0.75 4.34 4.42 2p6pA1 ALA 141 HB3 -0.45 0.04 0.08 -0.04 1.41 1.04 2p6pA1 ASP 142 H -0.02 0.12 -0.11 -0.55 8.40 7.84 2p6pA1 ASP 142 HA 0.02 0.17 0.40 -0.75 4.63 4.46 2p6pA1 ASP 142 HB2 0.01 0.11 0.06 -0.04 2.71 2.85 2p6pA1 ASP 142 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2p6pA1 GLY 143 H -0.02 0.08 -0.25 -0.55 8.43 7.69 2p6pA1 GLY 143 HA2 0.01 0.19 0.63 -0.51 4.01 4.33 2p6pA1 GLY 143 HA3 0.01 -0.01 0.25 -0.51 4.01 3.75 2p6pA1 ILE 144 H -0.09 0.13 -0.44 -0.55 8.25 7.31 2p6pA1 ILE 144 HA -0.01 0.26 0.51 -0.75 4.18 4.18 2p6pA1 ILE 144 HB -0.27 0.06 0.18 -0.04 1.89 1.81 2p6pA1 ILE 144 HG12 0.00 0.07 0.04 -0.04 1.49 1.56 2p6pA1 ILE 144 HG13 -0.04 -0.11 -0.01 -0.04 1.21 1.01 2p6pA1 ILE 144 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 2p6pA1 ILE 144 HD13 -0.04 -0.00 -0.01 -0.04 0.88 0.78 2p6pA1 HIS 145 H -0.16 0.54 0.11 -0.55 8.41 8.36 2p6pA1 HIS 145 HA -0.00 0.00 0.39 -0.75 4.63 4.27 2p6pA1 HIS 145 HB2 -0.03 0.09 0.09 -0.04 3.26 3.37 2p6pA1 HIS 145 HB3 -0.04 0.03 0.02 -0.04 3.20 3.16 2p6pA1 HIS 145 HD2 -0.08 -0.02 -0.07 -0.04 6.97 6.76 2p6pA1 HIS 145 HE1 -0.16 0.27 -0.02 -0.04 7.75 7.80 2p6pA1 PRO 146 HA -0.01 0.08 0.48 -0.51 4.44 4.47 2p6pA1 PRO 146 HB2 0.01 0.03 -0.08 -0.04 2.28 2.20 2p6pA1 PRO 146 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 2p6pA1 PRO 146 HG2 0.02 0.10 0.05 -0.04 2.03 2.15 2p6pA1 PRO 146 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 2p6pA1 PRO 146 HD2 0.02 0.04 -0.70 -0.04 3.68 2.99 2p6pA1 PRO 146 HD3 0.06 0.12 -0.06 -0.04 3.65 3.74 2p6pA1 GLY 147 H 0.00 0.34 -0.33 -0.55 8.43 7.89 2p6pA1 GLY 147 HA2 0.01 0.02 0.51 -0.51 4.01 4.03 2p6pA1 GLY 147 HA3 0.01 0.15 0.45 -0.51 4.01 4.11 2p6pA1 ALA 148 H -0.07 0.34 -0.11 -0.55 8.40 8.01 2p6pA1 ALA 148 HA -0.20 0.06 0.38 -0.75 4.34 3.82 2p6pA1 ALA 148 HB3 -0.66 0.03 0.11 -0.04 1.41 0.85 2p6pA1 ASP 149 H -0.13 0.60 0.00 -0.55 8.40 8.33 2p6pA1 ASP 149 HA -0.13 -0.01 0.37 -0.75 4.63 4.11 2p6pA1 ASP 149 HB2 -0.05 0.05 0.18 -0.04 2.71 2.85 2p6pA1 ASP 149 HB3 -0.06 0.20 0.10 -0.04 2.70 2.90 2p6pA1 ALA 150 H -0.04 0.45 -0.17 -0.55 8.40 8.09 2p6pA1 ALA 150 HA -0.02 0.07 0.47 -0.75 4.34 4.10 2p6pA1 ALA 150 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 2p6pA1 GLU 151 H -0.05 0.38 -0.21 -0.55 8.60 8.17 2p6pA1 GLU 151 HA 0.00 0.01 0.44 -0.75 4.29 3.98 2p6pA1 GLU 151 HB2 -0.01 0.01 0.20 -0.04 2.09 2.25 2p6pA1 GLU 151 HB3 -0.05 0.08 0.18 -0.04 1.99 2.16 2p6pA1 GLU 151 HG2 0.02 0.11 0.12 -0.04 2.34 2.55 2p6pA1 GLU 151 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.14 2p6pA1 LEU 152 H -0.08 0.56 -0.24 -0.55 8.37 8.06 2p6pA1 LEU 152 HA -0.02 0.05 0.59 -0.75 4.35 4.21 2p6pA1 LEU 152 HB2 -0.10 0.14 0.02 -0.04 1.64 1.65 2p6pA1 LEU 152 HB3 -0.06 -0.12 0.10 -0.04 1.64 1.52 2p6pA1 LEU 152 HG -0.14 0.04 -0.00 -0.04 1.64 1.50 2p6pA1 LEU 152 HD13 -0.23 -0.03 -0.10 -0.04 0.93 0.53 2p6pA1 LEU 152 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 2p6pA1 ARG 153 H -0.02 0.38 -0.63 -0.55 8.46 7.63 2p6pA1 ARG 153 HA -0.02 0.06 0.31 -0.75 4.34 3.94 2p6pA1 ARG 153 HB2 -0.01 0.19 0.19 -0.04 1.90 2.22 2p6pA1 ARG 153 HB3 -0.00 -0.02 0.10 -0.04 1.80 1.84 2p6pA1 ARG 153 HG2 -0.00 -0.05 -0.09 -0.04 1.67 1.49 2p6pA1 ARG 153 HG3 -0.01 0.01 0.08 -0.04 1.67 1.70 2p6pA1 ARG 153 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 2p6pA1 ARG 153 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.15 2p6pA1 PRO 154 HA 0.01 0.06 0.48 -0.51 4.44 4.48 2p6pA1 PRO 154 HB2 0.02 0.01 0.02 -0.04 2.28 2.28 2p6pA1 PRO 154 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 2p6pA1 PRO 154 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 2p6pA1 PRO 154 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2p6pA1 PRO 154 HD2 0.00 0.10 -0.10 -0.04 3.68 3.64 2p6pA1 PRO 154 HD3 0.00 0.13 0.04 -0.04 3.65 3.79 2p6pA1 GLU 155 H 0.01 0.17 -0.10 -0.55 8.60 8.14 2p6pA1 GLU 155 HA 0.05 0.07 0.55 -0.75 4.29 4.20 2p6pA1 GLU 155 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 2p6pA1 GLU 155 HB3 0.06 0.02 -0.03 -0.04 1.99 1.99 2p6pA1 GLU 155 HG2 0.04 -0.02 0.03 -0.04 2.34 2.34 2p6pA1 GLU 155 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 2p6pA1 LEU 156 H -0.01 0.69 -0.08 -0.55 8.37 8.42 2p6pA1 LEU 156 HA -0.03 0.05 0.39 -0.75 4.35 4.00 2p6pA1 LEU 156 HB2 -0.03 0.09 -0.14 -0.04 1.64 1.52 2p6pA1 LEU 156 HB3 -0.04 0.01 -0.38 -0.04 1.64 1.19 2p6pA1 LEU 156 HG -0.05 -0.01 -0.15 -0.04 1.64 1.39 2p6pA1 LEU 156 HD13 -0.07 -0.02 -0.40 -0.04 0.93 0.40 2p6pA1 LEU 156 HD23 -0.05 0.00 -0.26 -0.04 0.89 0.54 2p6pA1 SER 157 H -0.01 0.61 -0.11 -0.55 8.46 8.40 2p6pA1 SER 157 HA -0.01 0.07 0.55 -0.75 4.49 4.35 2p6pA1 SER 157 HB2 0.00 0.09 0.20 -0.04 3.95 4.19 2p6pA1 SER 157 HB3 -0.00 -0.08 0.00 -0.04 3.93 3.80 2p6pA1 GLU 158 H 0.01 0.39 -0.20 -0.55 8.60 8.24 2p6pA1 GLU 158 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 2p6pA1 GLU 158 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 2p6pA1 GLU 158 HB3 0.04 0.15 0.03 -0.04 1.99 2.17 2p6pA1 GLU 158 HG2 0.04 0.04 -0.01 -0.04 2.34 2.36 2p6pA1 GLU 158 HG3 0.03 -0.06 0.09 -0.04 2.34 2.36 2p6pA1 LEU 159 H -0.03 0.22 -0.74 -0.55 8.37 7.27 2p6pA1 LEU 159 HA -0.07 0.13 0.68 -0.75 4.35 4.33 2p6pA1 LEU 159 HB2 -0.07 0.04 0.09 -0.04 1.64 1.65 2p6pA1 LEU 159 HB3 -0.10 -0.04 0.08 -0.04 1.64 1.55 2p6pA1 LEU 159 HG -0.29 0.03 -0.05 -0.04 1.64 1.29 2p6pA1 LEU 159 HD13 -0.26 0.04 -0.20 -0.04 0.93 0.47 2p6pA1 LEU 159 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.59 2p6pA1 GLY 160 H -0.03 0.48 -0.22 -0.55 8.43 8.12 2p6pA1 GLY 160 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 2p6pA1 GLY 160 HA3 -0.03 0.02 0.48 -0.51 4.01 3.97 2p6pA1 LEU 161 H -0.03 0.63 0.01 -0.55 8.37 8.43 2p6pA1 LEU 161 HA -0.03 0.12 0.83 -0.75 4.35 4.52 2p6pA1 LEU 161 HB2 -0.04 -0.02 -0.12 -0.04 1.64 1.42 2p6pA1 LEU 161 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.52 2p6pA1 LEU 161 HG -0.05 0.14 -0.37 -0.04 1.64 1.33 2p6pA1 LEU 161 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 2p6pA1 LEU 161 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 2p6pA1 GLU 162 H -0.03 0.11 0.12 -0.55 8.60 8.25 2p6pA1 GLU 162 HA -0.03 0.22 0.78 -0.75 4.29 4.51 2p6pA1 GLU 162 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 2p6pA1 GLU 162 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 2p6pA1 GLU 162 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2p6pA1 GLU 162 HG3 -0.02 0.10 -0.09 -0.04 2.34 2.29 2p6pA1 ARG 163 H -0.04 0.16 0.07 -0.55 8.46 8.10 2p6pA1 ARG 163 HA -0.06 0.11 0.74 -0.75 4.34 4.37 2p6pA1 ARG 163 HB2 -0.05 0.01 -0.07 -0.04 1.90 1.75 2p6pA1 ARG 163 HB3 -0.06 0.06 -0.01 -0.04 1.80 1.74 2p6pA1 ARG 163 HG2 -0.04 0.05 -0.13 -0.04 1.67 1.51 2p6pA1 ARG 163 HG3 -0.03 -0.12 -0.50 -0.04 1.67 0.98 2p6pA1 ARG 163 HD2 -0.04 0.02 -0.07 -0.04 3.22 3.09 2p6pA1 ARG 163 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2p6pA1 LEU 164 H -0.10 0.02 0.05 -0.55 8.37 7.79 2p6pA1 LEU 164 HA -0.07 0.13 0.43 -0.75 4.35 4.08 2p6pA1 LEU 164 HB2 -0.13 -0.11 0.05 -0.04 1.64 1.42 2p6pA1 LEU 164 HB3 -0.08 0.18 -0.03 -0.04 1.64 1.67 2p6pA1 LEU 164 HG -0.13 -0.06 -0.07 -0.04 1.64 1.35 2p6pA1 LEU 164 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 2p6pA1 LEU 164 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.71 2p6pA1 PRO 165 HA -0.05 0.04 0.53 -0.51 4.44 4.44 2p6pA1 PRO 165 HB2 -0.02 0.17 0.01 -0.04 2.28 2.40 2p6pA1 PRO 165 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2p6pA1 PRO 165 HG2 -0.01 0.04 -0.08 -0.04 2.03 1.95 2p6pA1 PRO 165 HG3 -0.03 0.07 0.02 -0.04 2.03 2.05 2p6pA1 PRO 165 HD2 -0.05 0.00 0.11 -0.04 3.68 3.70 2p6pA1 PRO 165 HD3 -0.05 0.16 0.14 -0.04 3.65 3.86 2p6pA1 ALA 166 H -0.05 0.06 0.10 -0.55 8.40 7.95 2p6pA1 ALA 166 HA -0.13 0.04 0.48 -0.75 4.34 3.98 2p6pA1 ALA 166 HB3 -0.07 0.00 0.07 -0.04 1.41 1.37 2p6pA1 PRO 167 HA -0.03 0.09 0.52 -0.51 4.44 4.50 2p6pA1 PRO 167 HB2 -0.11 -0.01 -0.29 -0.04 2.28 1.83 2p6pA1 PRO 167 HB3 -0.41 -0.00 0.07 -0.04 2.02 1.64 2p6pA1 PRO 167 HG2 -0.30 -0.01 0.02 -0.04 2.03 1.70 2p6pA1 PRO 167 HG3 -0.21 0.01 0.05 -0.04 2.03 1.84 2p6pA1 PRO 167 HD2 -0.24 0.06 0.16 -0.04 3.68 3.62 2p6pA1 PRO 167 HD3 -0.22 0.15 0.16 -0.04 3.65 3.70 2p6pA1 ASP 168 H -0.09 0.37 0.31 -0.55 8.40 8.44 2p6pA1 ASP 168 HA 0.03 0.09 0.56 -0.75 4.63 4.55 2p6pA1 ASP 168 HB2 -0.07 0.04 0.09 -0.04 2.71 2.72 2p6pA1 ASP 168 HB3 0.08 0.02 0.08 -0.04 2.70 2.84 2p6pA1 LEU 169 H -0.11 0.25 -0.07 -0.55 8.37 7.89 2p6pA1 LEU 169 HA 0.01 0.13 0.62 -0.75 4.35 4.36 2p6pA1 LEU 169 HB2 -0.02 0.11 -0.18 -0.04 1.64 1.50 2p6pA1 LEU 169 HB3 -0.07 -0.08 -0.00 -0.04 1.64 1.44 2p6pA1 LEU 169 HG -0.03 -0.06 -0.36 -0.04 1.64 1.15 2p6pA1 LEU 169 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2p6pA1 LEU 169 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 2p6pA1 PHE 170 H 0.11 0.25 0.10 -0.55 8.34 8.25 2p6pA1 PHE 170 HA -0.12 0.19 1.03 -0.75 4.62 4.97 2p6pA1 PHE 170 HB2 -0.08 0.00 -0.02 -0.04 3.15 3.02 2p6pA1 PHE 170 HB3 -0.05 0.17 0.19 -0.04 3.06 3.33 2p6pA1 PHE 170 HD2 -0.07 0.19 -0.08 -0.04 7.28 7.28 2p6pA1 PHE 170 HE2 -0.06 -0.06 -0.10 -0.04 7.38 7.12 2p6pA1 PHE 170 HZ -0.04 -0.12 -0.05 -0.04 7.32 7.07 2p6pA1 ILE 171 H -0.15 0.85 0.37 -0.55 8.25 8.78 2p6pA1 ILE 171 HA -0.21 0.34 0.94 -0.75 4.18 4.50 2p6pA1 ILE 171 HB -0.08 -0.05 0.12 -0.04 1.89 1.84 2p6pA1 ILE 171 HG12 -0.05 0.05 -0.14 -0.04 1.49 1.30 2p6pA1 ILE 171 HG13 -0.06 -0.11 -0.42 -0.04 1.21 0.58 2p6pA1 ILE 171 HG23 -0.06 0.01 -0.21 -0.04 0.93 0.63 2p6pA1 ILE 171 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 2p6pA1 ASP 172 H -0.25 0.61 0.18 -0.55 8.40 8.39 2p6pA1 ASP 172 HA -0.30 -0.01 1.07 -0.75 4.63 4.64 2p6pA1 ASP 172 HB2 -0.74 0.04 -0.24 -0.04 2.71 1.72 2p6pA1 ASP 172 HB3 -0.25 0.08 -0.00 -0.04 2.70 2.49 2p6pA1 ILE 173 H -0.07 0.07 0.10 -0.55 8.25 7.81 2p6pA1 ILE 173 HA -0.01 0.51 0.76 -0.75 4.18 4.69 2p6pA1 ILE 173 HB 0.09 -0.05 0.05 -0.04 1.89 1.94 2p6pA1 ILE 173 HG12 0.03 -0.03 -0.16 -0.04 1.49 1.29 2p6pA1 ILE 173 HG13 0.01 -0.04 -0.38 -0.04 1.21 0.76 2p6pA1 ILE 173 HG23 0.06 0.04 -0.18 -0.04 0.93 0.80 2p6pA1 ILE 173 HD13 0.11 -0.03 -0.21 -0.04 0.88 0.71 2p6pA1 CYS 174 H -0.05 -0.04 -0.30 -0.55 8.50 7.56 2p6pA1 CYS 174 HA -0.02 0.02 0.32 -0.75 4.58 4.14 2p6pA1 CYS 174 HB2 -0.01 -0.09 0.02 -0.04 2.97 2.84 2p6pA1 CYS 174 HB3 -0.03 0.00 -0.04 -0.04 2.97 2.86 2p6pA1 PRO 175 HA -0.02 0.19 0.43 -0.51 4.44 4.53 2p6pA1 PRO 175 HB2 -0.08 -0.14 -0.01 -0.04 2.28 2.00 2p6pA1 PRO 175 HB3 -0.06 0.10 0.04 -0.04 2.02 2.07 2p6pA1 PRO 175 HG2 -0.06 -0.00 0.04 -0.04 2.03 1.96 2p6pA1 PRO 175 HG3 -0.02 0.13 0.08 -0.04 2.03 2.18 2p6pA1 PRO 175 HD2 -0.04 -0.02 0.13 -0.04 3.68 3.71 2p6pA1 PRO 175 HD3 -0.03 0.21 0.22 -0.04 3.65 4.01 2p6pA1 PRO 176 HA -0.01 0.10 0.36 -0.51 4.44 4.39 2p6pA1 PRO 176 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 2p6pA1 PRO 176 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 2p6pA1 PRO 176 HG2 -0.00 0.06 0.05 -0.04 2.03 2.11 2p6pA1 PRO 176 HG3 -0.01 0.07 0.06 -0.04 2.03 2.12 2p6pA1 PRO 176 HD2 -0.01 0.08 0.14 -0.04 3.68 3.84 2p6pA1 PRO 176 HD3 -0.01 0.21 0.17 -0.04 3.65 3.97 2p6pA1 SER 177 H -0.02 0.13 -0.23 -0.55 8.46 7.80 2p6pA1 SER 177 HA 0.05 0.08 0.34 -0.75 4.49 4.20 2p6pA1 SER 177 HB2 -0.14 -0.01 -0.07 -0.04 3.95 3.69 2p6pA1 SER 177 HB3 0.13 0.03 0.02 -0.04 3.93 4.07 2p6pA1 LEU 178 H -0.04 0.40 -0.58 -0.55 8.37 7.60 2p6pA1 LEU 178 HA 0.00 0.17 0.78 -0.75 4.35 4.55 2p6pA1 LEU 178 HB2 -0.04 0.05 -0.04 -0.04 1.64 1.57 2p6pA1 LEU 178 HB3 -0.03 -0.08 0.08 -0.04 1.64 1.57 2p6pA1 LEU 178 HG -0.17 -0.06 -0.22 -0.04 1.64 1.15 2p6pA1 LEU 178 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.73 2p6pA1 LEU 178 HD23 -0.13 0.02 -0.24 -0.04 0.89 0.50 2p6pA1 ARG 179 H 0.00 0.54 -0.27 -0.55 8.46 8.18 2p6pA1 ARG 179 HA 0.01 0.03 0.50 -0.75 4.34 4.13 2p6pA1 ARG 179 HB2 -0.00 0.07 -0.13 -0.04 1.90 1.80 2p6pA1 ARG 179 HB3 0.01 0.07 0.08 -0.04 1.80 1.91 2p6pA1 ARG 179 HG2 0.02 0.11 -0.17 -0.04 1.67 1.60 2p6pA1 ARG 179 HG3 0.01 -0.12 -0.05 -0.04 1.67 1.47 2p6pA1 ARG 179 HD2 -0.02 0.08 -0.15 -0.04 3.22 3.10 2p6pA1 ARG 179 HD3 0.00 0.01 -0.10 -0.04 3.22 3.09 2p6pA1 PRO 180 HA 0.02 0.09 0.39 -0.51 4.44 4.43 2p6pA1 PRO 180 HB2 0.03 -0.11 0.01 -0.04 2.28 2.17 2p6pA1 PRO 180 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2p6pA1 PRO 180 HG2 0.03 -0.10 0.08 -0.04 2.03 2.00 2p6pA1 PRO 180 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 2p6pA1 PRO 180 HD2 0.03 0.04 0.16 -0.04 3.68 3.86 2p6pA1 PRO 180 HD3 0.02 0.31 0.28 -0.04 3.65 4.22 2p6pA1 ALA 181 H 0.02 0.11 0.16 -0.55 8.40 8.15 2p6pA1 ALA 181 HA 0.02 0.20 0.43 -0.75 4.34 4.24 2p6pA1 ALA 181 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2p6pA1 ASN 182 H 0.02 -0.06 -0.37 -0.55 8.53 7.58 2p6pA1 ASN 182 HA 0.02 0.26 0.73 -0.75 4.76 5.02 2p6pA1 ASN 182 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 2p6pA1 ASN 182 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.73 2p6pA1 ASN 182 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.88 2p6pA1 ASN 182 HD22 0.01 0.04 -0.03 -0.04 7.74 7.73 2p6pA1 ALA 183 H 0.04 0.33 -0.39 -0.55 8.40 7.83 2p6pA1 ALA 183 HA 0.07 -0.11 0.38 -0.75 4.34 3.92 2p6pA1 ALA 183 HB3 0.09 0.01 -0.01 -0.04 1.41 1.46 2p6pA1 ALA 184 H 0.12 -0.04 0.10 -0.55 8.40 8.03 2p6pA1 ALA 184 HA 0.04 0.13 0.39 -0.75 4.34 4.15 2p6pA1 ALA 184 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 2p6pA1 PRO 185 HA 0.06 0.03 0.49 -0.51 4.44 4.51 2p6pA1 PRO 185 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 2p6pA1 PRO 185 HB3 0.04 0.03 0.07 -0.04 2.02 2.11 2p6pA1 PRO 185 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 2p6pA1 PRO 185 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2p6pA1 PRO 185 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 2p6pA1 PRO 185 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 2p6pA1 ALA 186 H 0.02 0.18 0.20 -0.55 8.40 8.26 2p6pA1 ALA 186 HA 0.01 0.23 0.85 -0.75 4.34 4.68 2p6pA1 ALA 186 HB3 -0.30 -0.01 -0.19 -0.04 1.41 0.87 2p6pA1 ARG 187 H -0.08 0.68 0.35 -0.55 8.46 8.85 2p6pA1 ARG 187 HA -0.03 0.08 0.81 -0.75 4.34 4.45 2p6pA1 ARG 187 HB2 -0.06 0.00 0.18 -0.04 1.90 1.98 2p6pA1 ARG 187 HB3 -0.04 0.06 0.01 -0.04 1.80 1.80 2p6pA1 ARG 187 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 2p6pA1 ARG 187 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 2p6pA1 ARG 187 HD2 -0.01 0.03 0.12 -0.04 3.22 3.31 2p6pA1 ARG 187 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2p6pA1 MET 188 H -0.04 0.14 0.07 -0.55 8.47 8.09 2p6pA1 MET 188 HA -0.09 0.14 0.55 -0.75 4.52 4.37 2p6pA1 MET 188 HB2 -0.02 -0.02 -0.03 -0.04 2.15 2.03 2p6pA1 MET 188 HB3 -0.03 0.07 0.03 -0.04 2.03 2.06 2p6pA1 MET 188 HG2 -0.04 0.00 0.01 -0.04 2.63 2.56 2p6pA1 MET 188 HG3 -0.02 -0.02 0.09 -0.04 2.56 2.56 2p6pA1 MET 188 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 2p6pA1 MET 189 H -0.04 0.50 0.16 -0.55 8.47 8.54 2p6pA1 MET 189 HA -0.01 0.25 0.56 -0.75 4.52 4.57 2p6pA1 MET 189 HB2 -0.02 0.01 -0.32 -0.04 2.15 1.78 2p6pA1 MET 189 HB3 -0.02 -0.11 -0.20 -0.04 2.03 1.66 2p6pA1 MET 189 HG2 0.02 0.20 -0.24 -0.04 2.63 2.56 2p6pA1 MET 189 HG3 0.01 0.05 -0.22 -0.04 2.56 2.36 2p6pA1 MET 189 HE3 0.04 -0.01 -0.12 -0.04 2.10 1.97 2p6pA1 ARG 190 H 0.00 0.70 -0.07 -0.55 8.46 8.54 2p6pA1 ARG 190 HA 0.03 0.02 0.46 -0.75 4.34 4.10 2p6pA1 ARG 190 HB2 0.00 0.17 -0.21 -0.04 1.90 1.82 2p6pA1 ARG 190 HB3 -0.00 -0.17 -0.08 -0.04 1.80 1.50 2p6pA1 ARG 190 HG2 -0.00 0.14 -0.27 -0.04 1.67 1.50 2p6pA1 ARG 190 HG3 0.01 0.35 -0.04 -0.04 1.67 1.95 2p6pA1 ARG 190 HD2 -0.01 0.11 -0.05 -0.04 3.22 3.23 2p6pA1 ARG 190 HD3 -0.02 -0.17 -0.12 -0.04 3.22 2.87 2p6pA1 HIS 191 H 0.12 0.16 0.20 -0.55 8.41 8.34 2p6pA1 HIS 191 HA 0.02 0.05 0.64 -0.75 4.63 4.58 2p6pA1 HIS 191 HB2 0.02 -0.01 0.06 -0.04 3.26 3.29 2p6pA1 HIS 191 HB3 0.01 0.04 0.12 -0.04 3.20 3.33 2p6pA1 HIS 191 HD2 0.01 0.18 -0.41 -0.04 6.97 6.71 2p6pA1 HIS 191 HE1 0.06 -0.08 -0.12 -0.04 7.75 7.57 2p6pA1 VAL 192 H -0.22 0.19 0.10 -0.55 8.24 7.77 2p6pA1 VAL 192 HA -0.23 0.18 0.76 -0.75 4.13 4.08 2p6pA1 VAL 192 HB -0.09 -0.06 0.10 -0.04 2.12 2.02 2p6pA1 VAL 192 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.68 2p6pA1 VAL 192 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.72 2p6pA1 ALA 193 H -0.24 0.22 0.03 -0.55 8.40 7.86 2p6pA1 ALA 193 HA -0.16 -0.02 0.46 -0.75 4.34 3.86 2p6pA1 ALA 193 HB3 -0.04 0.00 0.03 -0.04 1.41 1.37 2p6pA1 THR 194 H -0.04 0.16 0.24 -0.55 8.28 8.09 2p6pA1 THR 194 HA -0.12 0.19 0.73 -0.75 4.39 4.44 2p6pA1 THR 194 HB -0.02 -0.09 0.01 -0.04 4.32 4.19 2p6pA1 THR 194 HG23 -0.06 0.03 0.05 -0.04 1.22 1.20 2p6pA1 SER 195 H -0.26 0.37 0.14 -0.55 8.46 8.17 2p6pA1 SER 195 HA -2.22 0.02 0.19 -0.75 4.49 1.72 2p6pA1 SER 195 HB2 -0.50 -0.14 0.27 -0.04 3.95 3.54 2p6pA1 SER 195 HB3 -0.44 0.09 0.08 -0.04 3.93 3.62 2p6pA1 ARG 196 H -0.12 -0.02 0.14 -0.55 8.46 7.91 2p6pA1 ARG 196 HA 0.07 0.23 0.68 -0.75 4.34 4.57 2p6pA1 ARG 196 HB2 0.18 -0.13 0.10 -0.04 1.90 2.01 2p6pA1 ARG 196 HB3 0.11 0.14 0.03 -0.04 1.80 2.03 2p6pA1 ARG 196 HG2 0.27 0.14 0.03 -0.04 1.67 2.06 2p6pA1 ARG 196 HG3 0.43 -0.17 0.07 -0.04 1.67 1.96 2p6pA1 ARG 196 HD2 0.08 -0.12 -0.04 -0.04 3.22 3.10 2p6pA1 ARG 196 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 2p6pA1 GLN 197 H 0.04 0.22 0.19 -0.55 8.47 8.37 2p6pA1 GLN 197 HA 0.01 0.09 0.67 -0.75 4.36 4.39 2p6pA1 GLN 197 HB2 0.00 0.04 0.07 -0.04 2.15 2.22 2p6pA1 GLN 197 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 2p6pA1 GLN 197 HG2 -0.03 0.13 -0.06 -0.04 2.40 2.40 2p6pA1 GLN 197 HG3 -0.03 0.06 -0.00 -0.04 2.39 2.37 2p6pA1 GLN 197 HE21 -0.08 -0.09 -0.13 -0.04 6.97 6.63 2p6pA1 GLN 197 HE22 -0.09 0.01 -0.08 -0.04 7.69 7.49 2p6pA1 CYS 198 H 0.00 0.20 0.15 -0.55 8.50 8.31 2p6pA1 CYS 198 HA 0.03 0.18 0.74 -0.75 4.58 4.77 2p6pA1 CYS 198 HB2 0.05 0.08 0.10 -0.04 2.97 3.16 2p6pA1 CYS 198 HB3 0.09 -0.02 -0.13 -0.04 2.97 2.87 2p6pA1 PRO 199 HA -0.00 0.04 0.60 -0.51 4.44 4.57 2p6pA1 PRO 199 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 2p6pA1 PRO 199 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2p6pA1 PRO 199 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2p6pA1 PRO 199 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2p6pA1 PRO 199 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 2p6pA1 PRO 199 HD3 0.02 0.14 0.15 -0.04 3.65 3.93 2p6pA1 LEU 200 H -0.01 0.12 0.17 -0.55 8.37 8.10 2p6pA1 LEU 200 HA -0.07 0.06 0.59 -0.75 4.35 4.18 2p6pA1 LEU 200 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 2p6pA1 LEU 200 HB3 0.19 0.04 -0.15 -0.04 1.64 1.68 2p6pA1 LEU 200 HG -0.05 0.01 0.05 -0.04 1.64 1.60 2p6pA1 LEU 200 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.73 2p6pA1 LEU 200 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.74 2p6pA1 GLU 201 H -0.24 0.15 0.17 -0.55 8.60 8.13 2p6pA1 GLU 201 HA -0.04 0.23 0.77 -0.75 4.29 4.50 2p6pA1 GLU 201 HB2 -0.44 -0.05 0.11 -0.04 2.09 1.67 2p6pA1 GLU 201 HB3 0.07 -0.00 0.07 -0.04 1.99 2.08 2p6pA1 GLU 201 HG2 0.03 0.08 -0.16 -0.04 2.34 2.24 2p6pA1 GLU 201 HG3 -0.00 0.08 -0.06 -0.04 2.34 2.32 2p6pA1 PRO 202 HA -1.22 0.08 0.35 -0.51 4.44 3.14 2p6pA1 PRO 202 HB2 -0.07 0.02 0.02 -0.04 2.28 2.21 2p6pA1 PRO 202 HB3 -0.16 0.07 0.05 -0.04 2.02 1.94 2p6pA1 PRO 202 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 2p6pA1 PRO 202 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2p6pA1 PRO 202 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2p6pA1 PRO 202 HD3 0.01 0.23 0.19 -0.04 3.65 4.04 2p6pA1 TRP 203 H -0.11 0.04 -0.44 -0.55 7.97 6.92 2p6pA1 TRP 203 HA -0.19 0.23 0.45 -0.75 4.62 4.36 2p6pA1 TRP 203 HB2 -0.09 0.10 0.01 -0.04 3.23 3.20 2p6pA1 TRP 203 HB3 -0.10 -0.02 0.02 -0.04 3.23 3.08 2p6pA1 TRP 203 HD1 -0.07 -0.03 -0.05 -0.04 7.22 7.02 2p6pA1 TRP 203 HE1 -0.05 -0.00 -0.06 -0.04 10.20 10.05 2p6pA1 TRP 203 HE3 -0.08 0.10 -0.36 -0.04 7.59 7.21 2p6pA1 TRP 203 HZ2 -0.08 -0.02 -0.16 -0.04 7.44 7.14 2p6pA1 TRP 203 HZ3 -0.09 0.03 -0.20 -0.04 7.13 6.83 2p6pA1 TRP 203 HH2 -0.14 -0.08 -0.22 -0.04 7.19 6.72 2p6pA1 MET 204 H -1.10 0.40 -0.16 -0.55 8.47 7.06 2p6pA1 MET 204 HA -0.74 0.06 0.37 -0.75 4.52 3.46 2p6pA1 MET 204 HB2 -0.38 0.03 -0.00 -0.04 2.15 1.75 2p6pA1 MET 204 HB3 -0.51 -0.03 -0.03 -0.04 2.03 1.43 2p6pA1 MET 204 HG2 -2.32 -0.01 -0.04 -0.04 2.63 0.21 2p6pA1 MET 204 HG3 -1.48 0.03 0.12 -0.04 2.56 1.19 2p6pA1 MET 204 HE3 -0.24 0.02 0.04 -0.04 2.10 1.88 2p6pA1 TYR 205 H -0.64 0.14 -0.38 -0.55 8.29 6.86 2p6pA1 TYR 205 HA -0.08 0.26 0.80 -0.75 4.56 4.78 2p6pA1 TYR 205 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.01 2p6pA1 TYR 205 HB3 -0.11 -0.01 -0.11 -0.04 2.98 2.72 2p6pA1 TYR 205 HD2 -0.11 -0.03 -0.19 -0.04 7.15 6.78 2p6pA1 TYR 205 HE2 -0.08 -0.07 -0.25 -0.04 6.85 6.42 2p6pA1 THR 206 H -0.29 0.21 0.02 -0.55 8.28 7.67 2p6pA1 THR 206 HA 0.02 0.09 0.89 -0.75 4.39 4.64 2p6pA1 THR 206 HB -0.10 -0.10 0.03 -0.04 4.32 4.11 2p6pA1 THR 206 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 2p6pA1 ARG 207 H 0.03 0.12 0.16 -0.55 8.46 8.22 2p6pA1 ARG 207 HA 0.04 0.14 0.60 -0.75 4.34 4.37 2p6pA1 ARG 207 HB2 0.03 -0.10 0.09 -0.04 1.90 1.88 2p6pA1 ARG 207 HB3 0.03 0.17 0.11 -0.04 1.80 2.06 2p6pA1 ARG 207 HG2 0.04 0.14 0.02 -0.04 1.67 1.83 2p6pA1 ARG 207 HG3 0.04 -0.02 -0.08 -0.04 1.67 1.57 2p6pA1 ARG 207 HD2 0.03 -0.09 0.03 -0.04 3.22 3.15 2p6pA1 ARG 207 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2p6pA1 ASP 208 H 0.03 0.24 0.15 -0.55 8.40 8.28 2p6pA1 ASP 208 HA 0.02 0.13 0.30 -0.75 4.63 4.33 2p6pA1 ASP 208 HB2 0.02 -0.08 0.21 -0.04 2.71 2.81 2p6pA1 ASP 208 HB3 0.02 0.06 0.05 -0.04 2.70 2.79 2p6pA1 THR 209 H 0.02 0.06 0.12 -0.55 8.28 7.93 2p6pA1 THR 209 HA 0.02 0.15 0.47 -0.75 4.39 4.28 2p6pA1 THR 209 HB 0.01 0.02 0.03 -0.04 4.32 4.35 2p6pA1 THR 209 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 2p6pA1 ARG 210 H 0.02 -0.04 -0.06 -0.55 8.46 7.83 2p6pA1 ARG 210 HA 0.05 0.12 0.55 -0.75 4.34 4.30 2p6pA1 ARG 210 HB2 0.03 -0.10 0.06 -0.04 1.90 1.84 2p6pA1 ARG 210 HB3 0.04 0.08 0.16 -0.04 1.80 2.04 2p6pA1 ARG 210 HG2 0.03 0.18 0.12 -0.04 1.67 1.95 2p6pA1 ARG 210 HG3 0.02 -0.21 0.09 -0.04 1.67 1.53 2p6pA1 ARG 210 HD2 0.01 0.16 -0.11 -0.04 3.22 3.24 2p6pA1 ARG 210 HD3 0.01 -0.08 0.01 -0.04 3.22 3.13 2p6pA1 GLN 211 H 0.05 0.18 0.03 -0.55 8.47 8.18 2p6pA1 GLN 211 HA 0.06 -0.01 0.44 -0.75 4.36 4.10 2p6pA1 GLN 211 HB2 0.10 0.05 0.19 -0.04 2.15 2.45 2p6pA1 GLN 211 HB3 0.11 -0.03 -0.01 -0.04 2.02 2.05 2p6pA1 GLN 211 HG2 0.08 0.02 0.15 -0.04 2.40 2.60 2p6pA1 GLN 211 HG3 0.09 0.04 0.14 -0.04 2.39 2.62 2p6pA1 GLN 211 HE21 0.14 0.36 0.15 -0.04 6.97 7.58 2p6pA1 GLN 211 HE22 0.09 -0.03 0.09 -0.04 7.69 7.81 2p6pA1 ARG 212 H 0.05 0.16 0.14 -0.55 8.46 8.25 2p6pA1 ARG 212 HA 0.03 0.30 0.83 -0.75 4.34 4.75 2p6pA1 ARG 212 HB2 0.05 0.11 0.00 -0.04 1.90 2.02 2p6pA1 ARG 212 HB3 0.05 -0.08 0.31 -0.04 1.80 2.04 2p6pA1 ARG 212 HG2 0.08 0.01 -0.21 -0.04 1.67 1.51 2p6pA1 ARG 212 HG3 0.06 -0.01 -0.16 -0.04 1.67 1.52 2p6pA1 ARG 212 HD2 0.09 -0.08 -0.11 -0.04 3.22 3.09 2p6pA1 ARG 212 HD3 0.07 0.02 -0.06 -0.04 3.22 3.21 2p6pA1 VAL 213 H 0.02 0.70 0.23 -0.55 8.24 8.63 2p6pA1 VAL 213 HA 0.02 0.26 1.03 -0.75 4.13 4.68 2p6pA1 VAL 213 HB -0.00 -0.04 -0.02 -0.04 2.12 2.01 2p6pA1 VAL 213 HG13 -0.00 -0.03 -0.31 -0.04 0.97 0.59 2p6pA1 VAL 213 HG23 -0.02 0.00 -0.26 -0.04 0.95 0.64 2p6pA1 LEU 214 H 0.03 0.69 0.31 -0.55 8.37 8.85 2p6pA1 LEU 214 HA 0.02 0.27 0.95 -0.75 4.35 4.84 2p6pA1 LEU 214 HB2 0.04 0.09 -0.01 -0.04 1.64 1.73 2p6pA1 LEU 214 HB3 0.05 -0.09 0.16 -0.04 1.64 1.72 2p6pA1 LEU 214 HG 0.04 0.06 -0.16 -0.04 1.64 1.53 2p6pA1 LEU 214 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 2p6pA1 LEU 214 HD23 -0.02 -0.00 -0.29 -0.04 0.89 0.55 2p6pA1 VAL 215 H 0.03 0.67 0.33 -0.55 8.24 8.73 2p6pA1 VAL 215 HA 0.17 0.24 0.98 -0.75 4.13 4.76 2p6pA1 VAL 215 HB 0.05 -0.01 0.14 -0.04 2.12 2.25 2p6pA1 VAL 215 HG13 0.37 -0.02 -0.10 -0.04 0.97 1.17 2p6pA1 VAL 215 HG23 0.12 0.01 -0.12 -0.04 0.95 0.91 2p6pA1 THR 216 H 0.29 0.57 0.35 -0.55 8.28 8.95 2p6pA1 THR 216 HA 0.17 0.38 1.20 -0.75 4.39 5.39 2p6pA1 THR 216 HB 0.03 0.11 -0.21 -0.04 4.32 4.21 2p6pA1 THR 216 HG23 0.14 0.02 -0.08 -0.04 1.22 1.26 2p6pA1 SER 217 H 0.48 0.48 0.24 -0.55 8.46 9.11 2p6pA1 SER 217 HA 0.58 0.10 0.83 -0.75 4.49 5.24 2p6pA1 SER 217 HB2 0.39 -0.03 0.22 -0.04 3.95 4.49 2p6pA1 SER 217 HB3 0.50 0.01 0.17 -0.04 3.93 4.56 2p6pA1 GLY 218 H 0.38 0.12 -0.20 -0.55 8.43 8.19 2p6pA1 GLY 218 HA2 0.24 0.05 0.31 -0.51 4.01 4.10 2p6pA1 GLY 218 HA3 0.30 0.01 0.36 -0.51 4.01 4.18 2p6pA1 SER 219 H 0.25 0.57 -0.05 -0.55 8.46 8.68 2p6pA1 SER 219 HA 0.29 0.20 0.55 -0.75 4.49 4.78 2p6pA1 SER 219 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 2p6pA1 SER 219 HB3 0.24 0.02 0.06 -0.04 3.93 4.21 2p6pA1 ARG 220 H -0.76 0.18 0.06 -0.55 8.46 7.38 2p6pA1 ARG 220 HA -1.27 0.14 0.27 -0.75 4.34 2.73 2p6pA1 ARG 220 HB2 -0.91 0.02 0.07 -0.04 1.90 1.03 2p6pA1 ARG 220 HB3 -2.92 0.04 -0.02 -0.04 1.80 -1.14 2p6pA1 ARG 220 HG2 -0.41 -0.05 -0.18 -0.04 1.67 0.99 2p6pA1 ARG 220 HG3 -0.41 0.05 -0.06 -0.04 1.67 1.21 2p6pA1 ARG 220 HD2 -0.23 0.12 -0.05 -0.04 3.22 3.02 2p6pA1 ARG 220 HD3 -0.58 -0.03 -0.00 -0.04 3.22 2.57 2p6pA1 VAL 221 H -0.27 -0.07 -0.41 -0.55 8.24 6.93 2p6pA1 VAL 221 HA -0.16 0.09 0.41 -0.75 4.13 3.71 2p6pA1 VAL 221 HB -0.14 -0.06 0.08 -0.04 2.12 1.96 2p6pA1 VAL 221 HG13 -0.11 -0.08 -0.24 -0.04 0.97 0.51 2p6pA1 VAL 221 HG23 -0.10 0.02 0.07 -0.04 0.95 0.89 2p6pA1 ALA 222 H -0.10 0.14 0.20 -0.55 8.40 8.10 2p6pA1 ALA 222 HA -0.06 0.10 0.43 -0.75 4.34 4.05 2p6pA1 ALA 222 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 2p6pA1 LYS 223 H -0.10 0.02 -0.28 -0.55 8.42 7.51 2p6pA1 LYS 223 HA -0.12 0.25 0.99 -0.75 4.32 4.69 2p6pA1 LYS 223 HB2 -0.11 0.09 0.06 -0.04 1.87 1.87 2p6pA1 LYS 223 HB3 -0.09 -0.02 -0.07 -0.04 1.79 1.57 2p6pA1 LYS 223 HG2 -0.09 0.01 0.21 -0.04 1.46 1.55 2p6pA1 LYS 223 HG3 -0.09 -0.07 0.07 -0.04 1.46 1.33 2p6pA1 LYS 223 HD2 -0.07 0.04 0.08 -0.04 1.69 1.70 2p6pA1 LYS 223 HD3 -0.08 -0.12 0.12 -0.04 1.68 1.56 2p6pA1 LYS 223 HE2 -0.08 -0.01 0.17 -0.04 2.99 3.03 2p6pA1 LYS 223 HE3 -0.06 -0.06 0.13 -0.04 2.99 2.96 2p6pA1 GLU 224 H -0.22 0.25 0.08 -0.55 8.60 8.16 2p6pA1 GLU 224 HA -0.12 0.10 0.93 -0.75 4.29 4.45 2p6pA1 GLU 224 HB2 -0.21 0.10 0.14 -0.04 2.09 2.07 2p6pA1 GLU 224 HB3 -0.80 0.12 0.15 -0.04 1.99 1.42 2p6pA1 GLU 224 HG2 0.17 -0.07 0.16 -0.04 2.34 2.56 2p6pA1 GLU 224 HG3 -0.03 -0.03 0.24 -0.04 2.34 2.48 2p6pA1 SER 225 H 0.06 0.02 0.14 -0.55 8.46 8.14 2p6pA1 SER 225 HA 0.07 0.17 0.38 -0.75 4.49 4.35 2p6pA1 SER 225 HB2 0.51 0.09 0.18 -0.04 3.95 4.69 2p6pA1 SER 225 HB3 0.28 -0.06 0.09 -0.04 3.93 4.19 2p6pA1 TYR 226 H -0.27 0.10 -0.73 -0.55 8.29 6.83 2p6pA1 TYR 226 HA 0.08 0.14 0.67 -0.75 4.56 4.70 2p6pA1 TYR 226 HB2 0.06 0.25 0.15 -0.04 3.06 3.48 2p6pA1 TYR 226 HB3 0.10 -0.01 -0.08 -0.04 2.98 2.95 2p6pA1 TYR 226 HD2 0.05 0.16 -0.14 -0.04 7.15 7.18 2p6pA1 TYR 226 HE2 0.09 -0.04 -0.04 -0.04 6.85 6.82 2p6pA1 ASP 227 H 0.10 0.19 0.16 -0.55 8.40 8.31 2p6pA1 ASP 227 HA -0.11 0.09 0.58 -0.75 4.63 4.43 2p6pA1 ASP 227 HB2 -0.03 -0.00 0.10 -0.04 2.71 2.74 2p6pA1 ASP 227 HB3 -0.10 0.03 0.04 -0.04 2.70 2.64 2p6pA1 ARG 228 H -0.17 0.30 0.31 -0.55 8.46 8.34 2p6pA1 ARG 228 HA -0.91 0.14 0.76 -0.75 4.34 3.58 2p6pA1 ARG 228 HB2 -0.06 0.02 0.13 -0.04 1.90 1.95 2p6pA1 ARG 228 HB3 -0.06 -0.03 0.06 -0.04 1.80 1.73 2p6pA1 ARG 228 HG2 0.28 -0.06 0.08 -0.04 1.67 1.94 2p6pA1 ARG 228 HG3 -0.14 0.09 -0.43 -0.04 1.67 1.15 2p6pA1 ARG 228 HD2 0.24 -0.00 0.19 -0.04 3.22 3.61 2p6pA1 ARG 228 HD3 -0.16 -0.09 0.06 -0.04 3.22 3.00 2p6pA1 ASN 229 H -0.79 0.23 0.09 -0.55 8.53 7.50 2p6pA1 ASN 229 HA 0.10 0.04 0.48 -0.75 4.76 4.63 2p6pA1 ASN 229 HB2 -0.04 0.27 0.15 -0.04 2.88 3.21 2p6pA1 ASN 229 HB3 -0.11 -0.01 -0.25 -0.04 2.79 2.38 2p6pA1 ASN 229 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 2p6pA1 ASN 229 HD22 0.02 0.10 0.05 -0.04 7.74 7.88 2p6pA1 PHE 230 H 0.34 -0.06 0.12 -0.55 8.34 8.19 2p6pA1 PHE 230 HA -0.36 0.12 0.19 -0.75 4.62 3.82 2p6pA1 PHE 230 HB2 0.03 0.03 0.13 -0.04 3.15 3.30 2p6pA1 PHE 230 HB3 -0.06 0.11 0.03 -0.04 3.06 3.10 2p6pA1 PHE 230 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 2p6pA1 PHE 230 HE2 0.19 0.05 -0.11 -0.04 7.38 7.48 2p6pA1 PHE 230 HZ 0.26 0.09 -0.43 -0.04 7.32 7.21 2p6pA1 ASP 231 H 0.12 0.18 0.10 -0.55 8.40 8.25 2p6pA1 ASP 231 HA 0.02 0.18 0.61 -0.75 4.63 4.68 2p6pA1 ASP 231 HB2 0.10 -0.02 0.04 -0.04 2.71 2.79 2p6pA1 ASP 231 HB3 0.06 0.07 0.02 -0.04 2.70 2.81 2p6pA1 PHE 232 H 0.24 -0.05 -0.16 -0.55 8.34 7.82 2p6pA1 PHE 232 HA 0.03 0.10 0.37 -0.75 4.62 4.38 2p6pA1 PHE 232 HB2 0.02 0.06 0.02 -0.04 3.15 3.21 2p6pA1 PHE 232 HB3 0.04 0.02 0.04 -0.04 3.06 3.12 2p6pA1 PHE 232 HD2 0.05 -0.08 -0.08 -0.04 7.28 7.13 2p6pA1 PHE 232 HE2 -0.03 0.07 -0.15 -0.04 7.38 7.24 2p6pA1 PHE 232 HZ 0.11 0.06 -0.14 -0.04 7.32 7.30 2p6pA1 LEU 233 H -0.45 0.25 -0.63 -0.55 8.37 6.99 2p6pA1 LEU 233 HA -0.23 0.06 0.11 -0.75 4.35 3.54 2p6pA1 LEU 233 HB2 -0.40 0.12 0.05 -0.04 1.64 1.37 2p6pA1 LEU 233 HB3 -0.18 0.08 -0.09 -0.04 1.64 1.41 2p6pA1 LEU 233 HG -0.33 -0.05 -0.08 -0.04 1.64 1.15 2p6pA1 LEU 233 HD13 -0.17 0.02 -0.12 -0.04 0.93 0.62 2p6pA1 LEU 233 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 2p6pA1 ARG 234 H -0.06 0.22 -0.16 -0.55 8.46 7.91 2p6pA1 ARG 234 HA -0.03 0.12 0.24 -0.75 4.34 3.91 2p6pA1 ARG 234 HB2 -0.02 0.17 0.04 -0.04 1.90 2.05 2p6pA1 ARG 234 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.80 2p6pA1 ARG 234 HG2 0.01 0.02 -0.18 -0.04 1.67 1.47 2p6pA1 ARG 234 HG3 0.00 0.04 -0.02 -0.04 1.67 1.65 2p6pA1 ARG 234 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 2p6pA1 ARG 234 HD3 -0.00 0.07 0.10 -0.04 3.22 3.35 2p6pA1 GLY 235 H 0.02 0.16 -0.22 -0.55 8.43 7.85 2p6pA1 GLY 235 HA2 0.02 0.10 0.37 -0.51 4.01 3.99 2p6pA1 GLY 235 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 2p6pA1 LEU 236 H 0.06 0.30 -0.21 -0.55 8.37 7.98 2p6pA1 LEU 236 HA 0.03 0.02 0.45 -0.75 4.35 4.09 2p6pA1 LEU 236 HB2 0.21 0.15 0.04 -0.04 1.64 2.00 2p6pA1 LEU 236 HB3 0.09 0.07 -0.06 -0.04 1.64 1.70 2p6pA1 LEU 236 HG 0.11 -0.05 -0.13 -0.04 1.64 1.53 2p6pA1 LEU 236 HD13 0.25 -0.00 -0.16 -0.04 0.93 0.97 2p6pA1 LEU 236 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 2p6pA1 ALA 237 H 0.00 0.71 -0.07 -0.55 8.40 8.49 2p6pA1 ALA 237 HA -0.01 0.04 0.39 -0.75 4.34 4.01 2p6pA1 ALA 237 HB3 -0.02 0.03 0.01 -0.04 1.41 1.38 2p6pA1 LYS 238 H 0.01 0.32 -0.31 -0.55 8.42 7.88 2p6pA1 LYS 238 HA 0.02 0.05 0.48 -0.75 4.32 4.12 2p6pA1 LYS 238 HB2 0.02 0.15 0.12 -0.04 1.87 2.12 2p6pA1 LYS 238 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.71 2p6pA1 LYS 238 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2p6pA1 LYS 238 HG3 0.01 0.12 0.09 -0.04 1.46 1.64 2p6pA1 LYS 238 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 2p6pA1 LYS 238 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2p6pA1 LYS 238 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2p6pA1 LYS 238 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 2p6pA1 ASP 239 H 0.01 0.31 -0.20 -0.55 8.40 7.98 2p6pA1 ASP 239 HA 0.06 0.03 0.47 -0.75 4.63 4.44 2p6pA1 ASP 239 HB2 -0.04 0.16 0.19 -0.04 2.71 2.97 2p6pA1 ASP 239 HB3 -0.07 -0.02 0.02 -0.04 2.70 2.59 2p6pA1 LEU 240 H -0.01 0.42 -0.23 -0.55 8.37 8.01 2p6pA1 LEU 240 HA -0.03 0.05 0.25 -0.75 4.35 3.86 2p6pA1 LEU 240 HB2 -0.00 0.07 0.06 -0.04 1.64 1.72 2p6pA1 LEU 240 HB3 0.00 -0.02 -0.08 -0.04 1.64 1.51 2p6pA1 LEU 240 HG -0.06 0.26 -0.01 -0.04 1.64 1.79 2p6pA1 LEU 240 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.65 2p6pA1 LEU 240 HD23 -0.25 -0.01 -0.15 -0.04 0.89 0.44 2p6pA1 VAL 241 H 0.05 0.53 -0.12 -0.55 8.24 8.15 2p6pA1 VAL 241 HA 0.06 0.09 0.37 -0.75 4.13 3.89 2p6pA1 VAL 241 HB 0.04 0.06 0.11 -0.04 2.12 2.29 2p6pA1 VAL 241 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 2p6pA1 VAL 241 HG23 0.01 0.09 0.04 -0.04 0.95 1.05 2p6pA1 ARG 242 H 0.15 0.34 -0.37 -0.55 8.46 8.02 2p6pA1 ARG 242 HA 0.06 0.04 0.52 -0.75 4.34 4.22 2p6pA1 ARG 242 HB2 0.13 0.05 0.12 -0.04 1.90 2.16 2p6pA1 ARG 242 HB3 0.26 0.08 0.01 -0.04 1.80 2.10 2p6pA1 ARG 242 HG2 0.01 -0.01 0.08 -0.04 1.67 1.72 2p6pA1 ARG 242 HG3 0.03 -0.02 0.09 -0.04 1.67 1.73 2p6pA1 ARG 242 HD2 0.08 -0.01 0.01 -0.04 3.22 3.27 2p6pA1 ARG 242 HD3 0.03 -0.05 0.02 -0.04 3.22 3.19 2p6pA1 TRP 243 H 0.38 0.46 -0.44 -0.55 7.97 7.82 2p6pA1 TRP 243 HA 0.00 0.11 0.68 -0.75 4.62 4.65 2p6pA1 TRP 243 HB2 0.00 0.14 0.18 -0.04 3.23 3.51 2p6pA1 TRP 243 HB3 0.00 -0.05 0.14 -0.04 3.23 3.28 2p6pA1 TRP 243 HD1 0.00 0.10 -0.12 -0.04 7.22 7.16 2p6pA1 TRP 243 HE1 0.00 -0.06 -0.06 -0.04 10.20 10.03 2p6pA1 TRP 243 HE3 0.01 0.01 -0.01 -0.04 7.59 7.56 2p6pA1 TRP 243 HZ2 0.01 -0.06 -0.03 -0.04 7.44 7.31 2p6pA1 TRP 243 HZ3 0.01 0.06 -0.09 -0.04 7.13 7.06 2p6pA1 TRP 243 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 2p6pA1 ASP 244 H 0.10 0.32 -0.55 -0.55 8.40 7.73 2p6pA1 ASP 244 HA 0.06 0.09 0.27 -0.75 4.63 4.30 2p6pA1 ASP 244 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 2p6pA1 ASP 244 HB3 0.03 0.01 0.06 -0.04 2.70 2.77 2p6pA1 VAL 245 H 0.18 0.12 -0.71 -0.55 8.24 7.28 2p6pA1 VAL 245 HA 0.10 0.09 0.51 -0.75 4.13 4.08 2p6pA1 VAL 245 HB 0.08 -0.07 -0.08 -0.04 2.12 2.01 2p6pA1 VAL 245 HG13 0.02 -0.04 -0.44 -0.04 0.97 0.47 2p6pA1 VAL 245 HG23 0.15 0.00 -0.07 -0.04 0.95 0.99 2p6pA1 GLU 246 H 0.04 0.76 0.29 -0.55 8.60 9.13 2p6pA1 GLU 246 HA -0.01 0.10 0.83 -0.75 4.29 4.44 2p6pA1 GLU 246 HB2 0.00 -0.01 0.08 -0.04 2.09 2.11 2p6pA1 GLU 246 HB3 0.02 0.07 0.10 -0.04 1.99 2.14 2p6pA1 GLU 246 HG2 -0.06 -0.03 -0.35 -0.04 2.34 1.86 2p6pA1 GLU 246 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.19 2p6pA1 LEU 247 H -0.04 0.25 0.02 -0.55 8.37 8.05 2p6pA1 LEU 247 HA -0.02 0.24 0.78 -0.75 4.35 4.59 2p6pA1 LEU 247 HB2 -0.02 0.04 -0.10 -0.04 1.64 1.52 2p6pA1 LEU 247 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.54 2p6pA1 LEU 247 HG -0.02 -0.04 -0.14 -0.04 1.64 1.41 2p6pA1 LEU 247 HD13 -0.05 -0.03 -0.23 -0.04 0.93 0.58 2p6pA1 LEU 247 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.74 2p6pA1 ILE 248 H -0.04 0.83 0.41 -0.55 8.25 8.90 2p6pA1 ILE 248 HA -0.20 0.24 0.95 -0.75 4.18 4.42 2p6pA1 ILE 248 HB -0.00 0.01 0.04 -0.04 1.89 1.90 2p6pA1 ILE 248 HG12 -0.39 -0.01 -0.15 -0.04 1.49 0.90 2p6pA1 ILE 248 HG13 -0.10 -0.01 -0.47 -0.04 1.21 0.59 2p6pA1 ILE 248 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.58 2p6pA1 ILE 248 HD13 0.23 0.01 -0.19 -0.04 0.88 0.89 2p6pA1 VAL 249 H -0.14 0.89 0.32 -0.55 8.24 8.76 2p6pA1 VAL 249 HA -0.05 0.28 1.13 -0.75 4.13 4.74 2p6pA1 VAL 249 HB -0.11 -0.04 0.05 -0.04 2.12 1.98 2p6pA1 VAL 249 HG13 -0.18 -0.03 -0.20 -0.04 0.97 0.53 2p6pA1 VAL 249 HG23 -0.09 0.01 -0.31 -0.04 0.95 0.52 2p6pA1 ALA 250 H -0.03 0.66 0.28 -0.55 8.40 8.76 2p6pA1 ALA 250 HA -0.02 0.22 0.80 -0.75 4.34 4.58 2p6pA1 ALA 250 HB3 -0.59 -0.02 0.06 -0.04 1.41 0.82 2p6pA1 ALA 251 H 0.38 0.74 0.32 -0.55 8.40 9.29 2p6pA1 ALA 251 HA 0.29 0.06 0.77 -0.75 4.34 4.70 2p6pA1 ALA 251 HB3 -0.18 0.00 -0.16 -0.04 1.41 1.04 2p6pA1 PRO 252 HA -0.13 0.23 0.66 -0.51 4.44 4.69 2p6pA1 PRO 252 HB2 -0.02 -0.19 0.06 -0.04 2.28 2.09 2p6pA1 PRO 252 HB3 -0.08 0.06 0.01 -0.04 2.02 1.97 2p6pA1 PRO 252 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 2p6pA1 PRO 252 HG3 -0.08 0.26 -0.23 -0.04 2.03 1.94 2p6pA1 PRO 252 HD2 0.07 0.02 0.20 -0.04 3.68 3.93 2p6pA1 PRO 252 HD3 0.14 0.15 0.17 -0.04 3.65 4.07 2p6pA1 ASP 253 H -0.06 0.22 0.21 -0.55 8.40 8.22 2p6pA1 ASP 253 HA 0.02 0.14 0.19 -0.75 4.63 4.22 2p6pA1 ASP 253 HB2 -0.02 -0.04 0.10 -0.04 2.71 2.71 2p6pA1 ASP 253 HB3 -0.00 0.06 0.02 -0.04 2.70 2.75 2p6pA1 THR 254 H -0.02 0.05 -0.23 -0.55 8.28 7.53 2p6pA1 THR 254 HA -0.01 0.16 0.53 -0.75 4.39 4.31 2p6pA1 THR 254 HB -0.02 -0.06 0.09 -0.04 4.32 4.29 2p6pA1 THR 254 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2p6pA1 VAL 255 H -0.01 0.08 -0.08 -0.55 8.24 7.67 2p6pA1 VAL 255 HA -0.02 0.05 0.51 -0.75 4.13 3.91 2p6pA1 VAL 255 HB -0.04 0.11 0.08 -0.04 2.12 2.23 2p6pA1 VAL 255 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.77 2p6pA1 VAL 255 HG23 0.04 -0.01 0.06 -0.04 0.95 1.00 2p6pA1 ALA 256 H -0.02 0.89 -0.15 -0.55 8.40 8.57 2p6pA1 ALA 256 HA -0.06 -0.01 0.26 -0.75 4.34 3.77 2p6pA1 ALA 256 HB3 0.03 0.03 -0.15 -0.04 1.41 1.28 2p6pA1 GLU 257 H -0.02 0.34 -0.50 -0.55 8.60 7.88 2p6pA1 GLU 257 HA -0.02 0.08 0.40 -0.75 4.29 3.99 2p6pA1 GLU 257 HB2 -0.01 0.07 0.12 -0.04 2.09 2.23 2p6pA1 GLU 257 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 2p6pA1 GLU 257 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.24 2p6pA1 GLU 257 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.12 2p6pA1 ALA 258 H -0.02 0.42 -0.05 -0.55 8.40 8.20 2p6pA1 ALA 258 HA -0.02 0.04 0.49 -0.75 4.34 4.10 2p6pA1 ALA 258 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 2p6pA1 LEU 259 H -0.05 0.56 -0.26 -0.55 8.37 8.08 2p6pA1 LEU 259 HA -0.06 -0.06 0.33 -0.75 4.35 3.81 2p6pA1 LEU 259 HB2 -0.09 0.14 0.01 -0.04 1.64 1.66 2p6pA1 LEU 259 HB3 -0.10 -0.01 -0.08 -0.04 1.64 1.40 2p6pA1 LEU 259 HG -0.11 0.13 -0.07 -0.04 1.64 1.54 2p6pA1 LEU 259 HD13 -0.29 -0.03 -0.18 -0.04 0.93 0.39 2p6pA1 LEU 259 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 2p6pA1 ARG 260 H -0.04 0.42 -0.25 -0.55 8.46 8.03 2p6pA1 ARG 260 HA -0.05 0.09 0.30 -0.75 4.34 3.92 2p6pA1 ARG 260 HB2 -0.03 0.15 0.13 -0.04 1.90 2.11 2p6pA1 ARG 260 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 2p6pA1 ARG 260 HG2 -0.05 0.01 0.08 -0.04 1.67 1.67 2p6pA1 ARG 260 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 2p6pA1 ARG 260 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.13 2p6pA1 ARG 260 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2p6pA1 ALA 261 H -0.03 0.26 -0.51 -0.55 8.40 7.57 2p6pA1 ALA 261 HA -0.02 0.10 0.60 -0.75 4.34 4.26 2p6pA1 ALA 261 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2p6pA1 GLU 262 H -0.03 0.31 0.02 -0.55 8.60 8.35 2p6pA1 GLU 262 HA -0.02 0.02 0.38 -0.75 4.29 3.91 2p6pA1 GLU 262 HB2 -0.04 0.01 0.13 -0.04 2.09 2.14 2p6pA1 GLU 262 HB3 -0.03 -0.11 -0.01 -0.04 1.99 1.80 2p6pA1 GLU 262 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.30 2p6pA1 GLU 262 HG3 -0.02 0.12 0.04 -0.04 2.34 2.44 2p6pA1 VAL 263 H -0.05 0.76 -0.15 -0.55 8.24 8.25 2p6pA1 VAL 263 HA -0.03 0.18 0.83 -0.75 4.13 4.36 2p6pA1 VAL 263 HB -0.04 -0.02 -0.10 -0.04 2.12 1.92 2p6pA1 VAL 263 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.76 2p6pA1 VAL 263 HG23 -0.04 -0.04 -0.10 -0.04 0.95 0.73 2p6pA1 PRO 264 HA -0.04 0.23 0.46 -0.51 4.44 4.58 2p6pA1 PRO 264 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.21 2p6pA1 PRO 264 HB3 -0.03 0.12 0.13 -0.04 2.02 2.20 2p6pA1 PRO 264 HG2 -0.02 -0.04 0.02 -0.04 2.03 1.95 2p6pA1 PRO 264 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 2p6pA1 PRO 264 HD2 -0.02 0.03 0.10 -0.04 3.68 3.74 2p6pA1 PRO 264 HD3 -0.02 0.37 -0.28 -0.04 3.65 3.68 2p6pA1 GLN 265 H -0.03 0.04 -0.31 -0.55 8.47 7.63 2p6pA1 GLN 265 HA -0.03 0.09 0.35 -0.75 4.36 4.01 2p6pA1 GLN 265 HB2 -0.02 -0.02 -0.08 -0.04 2.15 1.99 2p6pA1 GLN 265 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2p6pA1 GLN 265 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 2p6pA1 GLN 265 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.30 2p6pA1 GLN 265 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 2p6pA1 GLN 265 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 2p6pA1 ALA 266 H -0.06 0.26 -0.59 -0.55 8.40 7.46 2p6pA1 ALA 266 HA -0.08 0.19 0.81 -0.75 4.34 4.50 2p6pA1 ALA 266 HB3 -0.08 0.00 -0.14 -0.04 1.41 1.15 2p6pA1 ARG 267 H -0.16 0.66 0.26 -0.55 8.46 8.67 2p6pA1 ARG 267 HA -0.21 0.15 0.89 -0.75 4.34 4.42 2p6pA1 ARG 267 HB2 -0.35 0.04 0.06 -0.04 1.90 1.61 2p6pA1 ARG 267 HB3 -0.40 0.04 0.22 -0.04 1.80 1.62 2p6pA1 ARG 267 HG2 -0.55 -0.05 -0.36 -0.04 1.67 0.67 2p6pA1 ARG 267 HG3 -0.54 0.02 -0.05 -0.04 1.67 1.06 2p6pA1 ARG 267 HD2 -1.44 -0.00 -0.10 -0.04 3.22 1.63 2p6pA1 ARG 267 HD3 -2.53 -0.06 -0.14 -0.04 3.22 0.45 2p6pA1 VAL 268 H -0.14 0.28 0.11 -0.55 8.24 7.95 2p6pA1 VAL 268 HA -0.11 0.13 0.92 -0.75 4.13 4.32 2p6pA1 VAL 268 HB -0.07 0.03 0.04 -0.04 2.12 2.08 2p6pA1 VAL 268 HG13 -0.07 -0.03 -0.06 -0.04 0.97 0.77 2p6pA1 VAL 268 HG23 -0.09 0.04 -0.34 -0.04 0.95 0.52 2p6pA1 GLY 269 H -0.02 0.74 0.33 -0.55 8.43 8.93 2p6pA1 GLY 269 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 2p6pA1 GLY 269 HA3 0.07 0.05 0.48 -0.51 4.01 4.10 2p6pA1 TRP 270 H 0.23 0.27 0.15 -0.55 7.97 8.07 2p6pA1 TRP 270 HA 0.06 0.02 0.47 -0.75 4.62 4.42 2p6pA1 TRP 270 HB2 0.03 0.14 0.09 -0.04 3.23 3.45 2p6pA1 TRP 270 HB3 0.04 0.01 0.07 -0.04 3.23 3.31 2p6pA1 TRP 270 HD1 0.04 0.06 -0.32 -0.04 7.22 6.96 2p6pA1 TRP 270 HE1 0.03 0.04 -0.25 -0.04 10.20 9.98 2p6pA1 TRP 270 HE3 0.03 0.11 -0.15 -0.04 7.59 7.54 2p6pA1 TRP 270 HZ2 0.07 0.01 -0.17 -0.04 7.44 7.31 2p6pA1 TRP 270 HZ3 0.08 -0.02 -0.54 -0.04 7.13 6.61 2p6pA1 TRP 270 HH2 0.10 -0.14 -0.80 -0.04 7.19 6.31 2p6pA1 THR 271 H -1.38 0.19 0.04 -0.55 8.28 6.59 2p6pA1 THR 271 HA -0.31 0.23 0.69 -0.75 4.39 4.24 2p6pA1 THR 271 HB -0.25 0.09 -0.04 -0.04 4.32 4.08 2p6pA1 THR 271 HG23 0.23 -0.01 -0.32 -0.04 1.22 1.09 2p6pA1 PRO 272 HA -0.02 -0.01 0.40 -0.51 4.44 4.30 2p6pA1 PRO 272 HB2 -0.09 -0.15 -0.02 -0.04 2.28 1.98 2p6pA1 PRO 272 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 2p6pA1 PRO 272 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 2p6pA1 PRO 272 HG3 0.06 0.28 0.12 -0.04 2.03 2.45 2p6pA1 PRO 272 HD2 -0.18 0.13 0.15 -0.04 3.68 3.74 2p6pA1 PRO 272 HD3 -0.08 0.19 0.16 -0.04 3.65 3.87 2p6pA1 LEU 273 H -0.04 0.14 0.16 -0.55 8.37 8.08 2p6pA1 LEU 273 HA -0.11 0.12 0.28 -0.75 4.35 3.89 2p6pA1 LEU 273 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.64 2p6pA1 LEU 273 HB3 0.01 -0.00 0.08 -0.04 1.64 1.69 2p6pA1 LEU 273 HG -0.00 0.09 -0.23 -0.04 1.64 1.46 2p6pA1 LEU 273 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 2p6pA1 LEU 273 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2p6pA1 ASP 274 H -0.07 0.01 -0.28 -0.55 8.40 7.51 2p6pA1 ASP 274 HA -0.04 0.12 0.25 -0.75 4.63 4.21 2p6pA1 ASP 274 HB2 -0.07 0.19 -0.18 -0.04 2.71 2.61 2p6pA1 ASP 274 HB3 -0.07 -0.08 -0.28 -0.04 2.70 2.23 2p6pA1 VAL 275 H -0.09 -0.00 -0.40 -0.55 8.24 7.19 2p6pA1 VAL 275 HA -0.07 0.14 0.47 -0.75 4.13 3.91 2p6pA1 VAL 275 HB -0.14 0.02 0.06 -0.04 2.12 2.01 2p6pA1 VAL 275 HG13 -0.12 0.02 -0.17 -0.04 0.97 0.66 2p6pA1 VAL 275 HG23 -0.08 -0.03 -0.04 -0.04 0.95 0.76 2p6pA1 VAL 276 H -0.11 0.22 -0.14 -0.55 8.24 7.66 2p6pA1 VAL 276 HA -0.08 0.31 0.33 -0.75 4.13 3.94 2p6pA1 VAL 276 HB -0.07 -0.05 -0.06 -0.04 2.12 1.89 2p6pA1 VAL 276 HG13 0.11 0.01 -0.15 -0.04 0.97 0.90 2p6pA1 VAL 276 HG23 -0.27 -0.01 -0.09 -0.04 0.95 0.53 2p6pA1 ALA 277 H -0.04 0.51 -0.08 -0.55 8.40 8.25 2p6pA1 ALA 277 HA 0.01 -0.09 0.25 -0.75 4.34 3.76 2p6pA1 ALA 277 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 2p6pA1 PRO 278 HA 0.02 0.14 0.43 -0.51 4.44 4.51 2p6pA1 PRO 278 HB2 -0.00 0.06 -0.09 -0.04 2.28 2.20 2p6pA1 PRO 278 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2p6pA1 PRO 278 HG2 -0.02 0.05 0.03 -0.04 2.03 2.06 2p6pA1 PRO 278 HG3 -0.01 -0.03 0.05 -0.04 2.03 2.00 2p6pA1 PRO 278 HD2 -0.02 0.30 -0.53 -0.04 3.68 3.38 2p6pA1 PRO 278 HD3 -0.01 -0.01 -0.07 -0.04 3.65 3.51 2p6pA1 THR 279 H 0.01 0.54 -0.56 -0.55 8.28 7.72 2p6pA1 THR 279 HA 0.03 0.11 0.64 -0.75 4.39 4.41 2p6pA1 THR 279 HB 0.04 -0.11 0.02 -0.04 4.32 4.23 2p6pA1 THR 279 HG23 0.01 0.05 0.01 -0.04 1.22 1.24 2p6pA1 CYS 280 H 0.03 0.50 -0.17 -0.55 8.50 8.32 2p6pA1 CYS 280 HA 0.05 0.03 0.62 -0.75 4.58 4.51 2p6pA1 CYS 280 HB2 0.04 0.18 0.06 -0.04 2.97 3.20 2p6pA1 CYS 280 HB3 0.04 -0.10 0.01 -0.04 2.97 2.88 2p6pA1 ASP 281 H 0.04 0.41 0.40 -0.55 8.40 8.70 2p6pA1 ASP 281 HA 0.04 0.25 0.97 -0.75 4.63 5.13 2p6pA1 ASP 281 HB2 0.04 -0.09 0.10 -0.04 2.71 2.72 2p6pA1 ASP 281 HB3 0.05 0.03 0.16 -0.04 2.70 2.90 2p6pA1 LEU 282 H 0.03 0.29 0.17 -0.55 8.37 8.31 2p6pA1 LEU 282 HA 0.00 0.37 0.62 -0.75 4.35 4.58 2p6pA1 LEU 282 HB2 -0.02 0.06 -0.43 -0.04 1.64 1.21 2p6pA1 LEU 282 HB3 -0.02 -0.17 -0.08 -0.04 1.64 1.33 2p6pA1 LEU 282 HG -0.08 0.07 -0.19 -0.04 1.64 1.41 2p6pA1 LEU 282 HD13 -0.09 -0.04 -0.17 -0.04 0.93 0.58 2p6pA1 LEU 282 HD23 -0.08 0.03 -0.25 -0.04 0.89 0.55 2p6pA1 LEU 283 H 0.01 0.60 0.30 -0.55 8.37 8.73 2p6pA1 LEU 283 HA 0.07 0.28 1.05 -0.75 4.35 4.99 2p6pA1 LEU 283 HB2 0.09 0.15 0.09 -0.04 1.64 1.92 2p6pA1 LEU 283 HB3 0.25 -0.15 -0.09 -0.04 1.64 1.61 2p6pA1 LEU 283 HG 0.12 -0.11 -0.03 -0.04 1.64 1.58 2p6pA1 LEU 283 HD13 0.05 0.04 -0.14 -0.04 0.93 0.83 2p6pA1 LEU 283 HD23 0.10 0.02 -0.07 -0.04 0.89 0.89 2p6pA1 VAL 284 H 0.09 0.68 0.39 -0.55 8.24 8.85 2p6pA1 VAL 284 HA -0.14 0.29 1.16 -0.75 4.13 4.69 2p6pA1 VAL 284 HB 0.12 -0.08 0.16 -0.04 2.12 2.28 2p6pA1 VAL 284 HG13 -0.11 -0.02 -0.09 -0.04 0.97 0.71 2p6pA1 VAL 284 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.70 2p6pA1 HIS 285 H -0.36 0.69 0.39 -0.55 8.41 8.58 2p6pA1 HIS 285 HA -0.07 0.15 0.68 -0.75 4.63 4.63 2p6pA1 HIS 285 HB2 0.13 -0.14 0.19 -0.04 3.26 3.40 2p6pA1 HIS 285 HB3 0.10 0.17 -0.08 -0.04 3.20 3.34 2p6pA1 HIS 285 HD2 0.04 0.08 -0.30 -0.04 6.97 6.74 2p6pA1 HIS 285 HE1 -0.01 -0.03 -0.15 -0.04 7.75 7.52 2p6pA1 HIS 286 H 0.28 0.17 0.17 -0.55 8.41 8.50 2p6pA1 HIS 286 HA 0.01 0.26 0.64 -0.75 4.63 4.78 2p6pA1 HIS 286 HB2 0.26 -0.08 0.14 -0.04 3.26 3.54 2p6pA1 HIS 286 HB3 0.11 0.08 0.27 -0.04 3.20 3.62 2p6pA1 HIS 286 HD2 -0.17 0.02 0.13 -0.04 6.97 6.90 2p6pA1 HIS 286 HE1 -0.04 0.09 0.16 -0.04 7.75 7.91 2p6pA1 ALA 287 H 0.61 0.06 -0.23 -0.55 8.40 8.29 2p6pA1 ALA 287 HA 0.23 0.02 0.19 -0.75 4.34 4.02 2p6pA1 ALA 287 HB3 0.01 0.06 -0.22 -0.04 1.41 1.22 2p6pA1 GLY 288 H -0.17 -0.06 -0.29 -0.55 8.43 7.36 2p6pA1 GLY 288 HA2 -0.61 0.23 0.73 -0.51 4.01 3.85 2p6pA1 GLY 288 HA3 -2.46 0.02 0.23 -0.51 4.01 1.29 2p6pA1 GLY 289 H -0.38 0.10 0.08 -0.55 8.43 7.67 2p6pA1 GLY 289 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 2p6pA1 GLY 289 HA3 0.07 -0.08 0.42 -0.51 4.01 3.92 2p6pA1 VAL 290 H 0.07 0.07 0.19 -0.55 8.24 8.02 2p6pA1 VAL 290 HA -0.06 0.24 0.87 -0.75 4.13 4.42 2p6pA1 VAL 290 HB 0.05 0.04 0.14 -0.04 2.12 2.31 2p6pA1 VAL 290 HG13 0.11 0.04 0.01 -0.04 0.97 1.09 2p6pA1 VAL 290 HG23 0.20 -0.01 0.01 -0.04 0.95 1.11 2p6pA1 SER 291 H -0.07 0.44 -0.15 -0.55 8.46 8.13 2p6pA1 SER 291 HA -0.10 0.08 0.18 -0.75 4.49 3.90 2p6pA1 SER 291 HB2 -0.44 -0.02 0.05 -0.04 3.95 3.49 2p6pA1 SER 291 HB3 -1.03 0.06 -0.06 -0.04 3.93 2.86 2p6pA1 THR 292 H -0.03 0.14 -0.18 -0.55 8.28 7.67 2p6pA1 THR 292 HA 0.17 0.13 0.31 -0.75 4.39 4.24 2p6pA1 THR 292 HB 0.01 -0.02 -0.05 -0.04 4.32 4.22 2p6pA1 THR 292 HG23 0.04 0.04 -0.12 -0.04 1.22 1.14 2p6pA1 LEU 293 H -0.10 0.05 -0.29 -0.55 8.37 7.48 2p6pA1 LEU 293 HA -0.05 0.11 0.36 -0.75 4.35 4.03 2p6pA1 LEU 293 HB2 -0.62 0.01 0.01 -0.04 1.64 1.00 2p6pA1 LEU 293 HB3 -0.36 0.11 -0.02 -0.04 1.64 1.33 2p6pA1 LEU 293 HG -0.12 -0.17 -0.04 -0.04 1.64 1.27 2p6pA1 LEU 293 HD13 -0.14 0.03 -0.21 -0.04 0.93 0.56 2p6pA1 LEU 293 HD23 -0.06 0.04 -0.06 -0.04 0.89 0.77 2p6pA1 THR 294 H 0.00 0.43 -0.25 -0.55 8.28 7.91 2p6pA1 THR 294 HA 0.24 0.06 0.41 -0.75 4.39 4.34 2p6pA1 THR 294 HB 0.05 0.05 0.08 -0.04 4.32 4.46 2p6pA1 THR 294 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.95 2p6pA1 GLY 295 H 0.05 0.51 -0.07 -0.55 8.43 8.38 2p6pA1 GLY 295 HA2 0.06 0.05 0.38 -0.51 4.01 3.99 2p6pA1 GLY 295 HA3 0.09 0.03 0.25 -0.51 4.01 3.87 2p6pA1 LEU 296 H 0.05 0.48 -0.14 -0.55 8.37 8.21 2p6pA1 LEU 296 HA 0.03 0.11 0.47 -0.75 4.35 4.20 2p6pA1 LEU 296 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 2p6pA1 LEU 296 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 2p6pA1 LEU 296 HG 0.02 0.04 -0.00 -0.04 1.64 1.65 2p6pA1 LEU 296 HD13 -0.05 -0.05 -0.09 -0.04 0.93 0.71 2p6pA1 LEU 296 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2p6pA1 SER 297 H 0.08 0.54 -0.13 -0.55 8.46 8.40 2p6pA1 SER 297 HA 0.04 0.05 0.60 -0.75 4.49 4.42 2p6pA1 SER 297 HB2 0.03 0.00 0.12 -0.04 3.95 4.06 2p6pA1 SER 297 HB3 0.14 -0.01 0.13 -0.04 3.93 4.15 2p6pA1 ALA 298 H 0.04 0.32 -0.38 -0.55 8.40 7.84 2p6pA1 ALA 298 HA 0.02 0.11 0.69 -0.75 4.34 4.41 2p6pA1 ALA 298 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.36 2p6pA1 GLY 299 H 0.03 0.33 -0.47 -0.55 8.43 7.78 2p6pA1 GLY 299 HA2 0.04 0.12 -0.02 -0.51 4.01 3.64 2p6pA1 GLY 299 HA3 0.04 -0.00 0.39 -0.51 4.01 3.92 2p6pA1 VAL 300 H 0.05 0.41 -0.12 -0.55 8.24 8.03 2p6pA1 VAL 300 HA 0.05 0.25 0.61 -0.75 4.13 4.29 2p6pA1 VAL 300 HB 0.05 -0.18 -0.04 -0.04 2.12 1.91 2p6pA1 VAL 300 HG13 0.04 0.04 -0.37 -0.04 0.97 0.64 2p6pA1 VAL 300 HG23 0.04 0.08 -0.22 -0.04 0.95 0.80 2p6pA1 PRO 301 HA 0.06 0.27 0.57 -0.51 4.44 4.84 2p6pA1 PRO 301 HB2 -0.00 -0.02 0.03 -0.04 2.28 2.24 2p6pA1 PRO 301 HB3 0.05 -0.07 0.03 -0.04 2.02 2.00 2p6pA1 PRO 301 HG2 0.06 0.17 0.16 -0.04 2.03 2.38 2p6pA1 PRO 301 HG3 0.11 -0.11 -0.09 -0.04 2.03 1.89 2p6pA1 PRO 301 HD2 0.04 0.21 0.19 -0.04 3.68 4.08 2p6pA1 PRO 301 HD3 0.06 0.26 0.31 -0.04 3.65 4.24 2p6pA1 GLN 302 H -0.01 0.34 0.38 -0.55 8.47 8.64 2p6pA1 GLN 302 HA -0.05 0.21 1.11 -0.75 4.36 4.87 2p6pA1 GLN 302 HB2 -0.03 -0.07 -0.01 -0.04 2.15 2.00 2p6pA1 GLN 302 HB3 -0.14 -0.08 -0.08 -0.04 2.02 1.68 2p6pA1 GLN 302 HG2 0.07 -0.03 -0.16 -0.04 2.40 2.24 2p6pA1 GLN 302 HG3 0.04 0.36 -0.46 -0.04 2.39 2.29 2p6pA1 GLN 302 HE21 0.08 0.04 0.02 -0.04 6.97 7.07 2p6pA1 GLN 302 HE22 0.05 0.17 -0.12 -0.04 7.69 7.75 2p6pA1 LEU 303 H -0.15 0.71 0.40 -0.55 8.37 8.77 2p6pA1 LEU 303 HA -0.16 0.23 0.99 -0.75 4.35 4.64 2p6pA1 LEU 303 HB2 -0.17 0.04 0.02 -0.04 1.64 1.49 2p6pA1 LEU 303 HB3 -0.17 -0.08 0.21 -0.04 1.64 1.55 2p6pA1 LEU 303 HG -0.23 -0.06 -0.27 -0.04 1.64 1.04 2p6pA1 LEU 303 HD13 -0.16 0.04 -0.07 -0.04 0.93 0.70 2p6pA1 LEU 303 HD23 -0.19 -0.03 -0.06 -0.04 0.89 0.57 2p6pA1 LEU 304 H -0.15 0.75 0.32 -0.55 8.37 8.74 2p6pA1 LEU 304 HA -0.31 0.10 0.80 -0.75 4.35 4.19 2p6pA1 LEU 304 HB2 -0.08 -0.03 0.13 -0.04 1.64 1.62 2p6pA1 LEU 304 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.42 2p6pA1 LEU 304 HG -0.12 0.08 -0.24 -0.04 1.64 1.32 2p6pA1 LEU 304 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 2p6pA1 LEU 304 HD23 -0.21 0.00 -0.18 -0.04 0.89 0.46 2p6pA1 ILE 305 H -0.17 0.56 0.29 -0.55 8.25 8.38 2p6pA1 ILE 305 HA -0.08 0.37 0.98 -0.75 4.18 4.70 2p6pA1 ILE 305 HB -0.24 -0.07 0.09 -0.04 1.89 1.64 2p6pA1 ILE 305 HG12 -0.22 0.03 -0.15 -0.04 1.49 1.10 2p6pA1 ILE 305 HG13 -0.27 -0.05 -0.55 -0.04 1.21 0.29 2p6pA1 ILE 305 HG23 -0.06 0.00 -0.04 -0.04 0.93 0.79 2p6pA1 ILE 305 HD13 -0.60 -0.02 -0.12 -0.04 0.88 0.10 2p6pA1 PRO 306 HA 0.06 0.31 0.22 -0.51 4.44 4.52 2p6pA1 PRO 306 HB2 0.02 -0.06 -0.30 -0.04 2.28 1.90 2p6pA1 PRO 306 HB3 0.01 0.13 -0.17 -0.04 2.02 1.94 2p6pA1 PRO 306 HG2 0.00 -0.05 -0.00 -0.04 2.03 1.94 2p6pA1 PRO 306 HG3 -0.00 0.04 -0.06 -0.04 2.03 1.97 2p6pA1 PRO 306 HD2 -0.03 0.38 -0.07 -0.04 3.68 3.92 2p6pA1 PRO 306 HD3 -0.04 0.02 -0.44 -0.04 3.65 3.16 2p6pA1 LYS 307 H 0.10 0.32 0.19 -0.55 8.42 8.47 2p6pA1 LYS 307 HA 0.04 0.07 0.85 -0.75 4.32 4.53 2p6pA1 LYS 307 HB2 0.02 0.15 0.20 -0.04 1.87 2.19 2p6pA1 LYS 307 HB3 0.00 -0.12 0.09 -0.04 1.79 1.72 2p6pA1 LYS 307 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.35 2p6pA1 LYS 307 HG3 0.04 0.18 -0.25 -0.04 1.46 1.39 2p6pA1 LYS 307 HD2 0.05 0.12 -0.03 -0.04 1.69 1.79 2p6pA1 LYS 307 HD3 -0.18 -0.09 -0.11 -0.04 1.68 1.26 2p6pA1 LYS 307 HE2 0.06 0.00 -0.04 -0.04 2.99 2.97 2p6pA1 LYS 307 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 2p6pA1 GLY 308 H 0.05 0.16 -0.03 -0.55 8.43 8.06 2p6pA1 GLY 308 HA2 0.09 0.03 0.47 -0.51 4.01 4.09 2p6pA1 GLY 308 HA3 0.12 0.19 0.68 -0.51 4.01 4.49 2p6pA1 SER 309 H 0.08 0.23 0.14 -0.55 8.46 8.37 2p6pA1 SER 309 HA 0.05 0.09 0.37 -0.75 4.49 4.24 2p6pA1 SER 309 HB2 0.05 0.11 0.15 -0.04 3.95 4.22 2p6pA1 SER 309 HB3 0.08 -0.01 0.14 -0.04 3.93 4.10 2p6pA1 VAL 310 H 0.10 0.12 -0.13 -0.55 8.24 7.78 2p6pA1 VAL 310 HA 0.05 0.09 0.32 -0.75 4.13 3.84 2p6pA1 VAL 310 HB 0.06 0.07 0.09 -0.04 2.12 2.30 2p6pA1 VAL 310 HG13 0.09 0.00 0.03 -0.04 0.97 1.04 2p6pA1 VAL 310 HG23 0.12 -0.00 -0.11 -0.04 0.95 0.92 2p6pA1 LEU 311 H 0.06 0.34 -0.55 -0.55 8.37 7.67 2p6pA1 LEU 311 HA 0.02 0.10 0.59 -0.75 4.35 4.31 2p6pA1 LEU 311 HB2 0.04 0.12 -0.10 -0.04 1.64 1.65 2p6pA1 LEU 311 HB3 -0.01 0.11 0.05 -0.04 1.64 1.75 2p6pA1 LEU 311 HG 0.06 -0.12 -0.10 -0.04 1.64 1.45 2p6pA1 LEU 311 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.76 2p6pA1 LEU 311 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 2p6pA1 GLU 312 H 0.03 0.37 -0.17 -0.55 8.60 8.30 2p6pA1 GLU 312 HA 0.01 0.06 0.37 -0.75 4.29 3.98 2p6pA1 GLU 312 HB2 0.02 0.06 0.19 -0.04 2.09 2.33 2p6pA1 GLU 312 HB3 0.02 -0.01 0.02 -0.04 1.99 1.97 2p6pA1 GLU 312 HG2 0.02 0.05 -0.04 -0.04 2.34 2.33 2p6pA1 GLU 312 HG3 0.03 0.10 0.01 -0.04 2.34 2.45 2p6pA1 ALA 313 H 0.02 0.19 -0.00 -0.55 8.40 8.06 2p6pA1 ALA 313 HA 0.02 0.04 0.42 -0.75 4.34 4.06 2p6pA1 ALA 313 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2p6pA1 PRO 314 HA 0.01 0.14 0.60 -0.51 4.44 4.69 2p6pA1 PRO 314 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2p6pA1 PRO 314 HB3 0.01 0.09 -0.05 -0.04 2.02 2.03 2p6pA1 PRO 314 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 2p6pA1 PRO 314 HG3 0.02 -0.03 0.14 -0.04 2.03 2.11 2p6pA1 PRO 314 HD2 0.02 0.03 -0.46 -0.04 3.68 3.24 2p6pA1 PRO 314 HD3 0.02 0.02 0.07 -0.04 3.65 3.73 2p6pA1 ALA 315 H 0.01 0.44 -0.24 -0.55 8.40 8.06 2p6pA1 ALA 315 HA 0.00 0.01 0.45 -0.75 4.34 4.04 2p6pA1 ALA 315 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2p6pA1 ARG 316 H 0.01 0.58 -0.05 -0.55 8.46 8.44 2p6pA1 ARG 316 HA 0.02 -0.02 0.37 -0.75 4.34 3.96 2p6pA1 ARG 316 HB2 0.01 -0.00 0.07 -0.04 1.90 1.94 2p6pA1 ARG 316 HB3 0.02 0.08 0.10 -0.04 1.80 1.96 2p6pA1 ARG 316 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.62 2p6pA1 ARG 316 HG3 0.02 -0.00 -0.03 -0.04 1.67 1.62 2p6pA1 ARG 316 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 2p6pA1 ARG 316 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 2p6pA1 ARG 317 H 0.02 0.46 -0.25 -0.55 8.46 8.15 2p6pA1 ARG 317 HA 0.05 0.01 0.40 -0.75 4.34 4.04 2p6pA1 ARG 317 HB2 0.02 0.11 0.19 -0.04 1.90 2.18 2p6pA1 ARG 317 HB3 0.03 0.02 -0.02 -0.04 1.80 1.79 2p6pA1 ARG 317 HG2 0.04 -0.03 0.03 -0.04 1.67 1.66 2p6pA1 ARG 317 HG3 0.03 0.03 0.05 -0.04 1.67 1.73 2p6pA1 ARG 317 HD2 0.02 0.04 0.07 -0.04 3.22 3.30 2p6pA1 ARG 317 HD3 0.02 0.07 -0.05 -0.04 3.22 3.22 2p6pA1 VAL 318 H 0.03 0.39 -0.24 -0.55 8.24 7.86 2p6pA1 VAL 318 HA 0.04 0.08 0.49 -0.75 4.13 3.99 2p6pA1 VAL 318 HB 0.02 0.08 0.07 -0.04 2.12 2.25 2p6pA1 VAL 318 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 2p6pA1 VAL 318 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 2p6pA1 ALA 319 H 0.04 0.42 -0.15 -0.55 8.40 8.17 2p6pA1 ALA 319 HA 0.10 0.05 0.48 -0.75 4.34 4.22 2p6pA1 ALA 319 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.36 2p6pA1 ASP 320 H 0.06 0.68 -0.06 -0.55 8.40 8.54 2p6pA1 ASP 320 HA 0.04 0.01 0.49 -0.75 4.63 4.42 2p6pA1 ASP 320 HB2 0.06 0.09 0.13 -0.04 2.71 2.95 2p6pA1 ASP 320 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.64 2p6pA1 TYR 321 H 0.18 0.42 -0.24 -0.55 8.29 8.10 2p6pA1 TYR 321 HA 0.01 0.03 0.57 -0.75 4.56 4.41 2p6pA1 TYR 321 HB2 0.01 0.10 0.14 -0.04 3.06 3.28 2p6pA1 TYR 321 HB3 0.02 0.07 0.16 -0.04 2.98 3.19 2p6pA1 TYR 321 HD2 0.02 -0.00 -0.13 -0.04 7.15 6.99 2p6pA1 TYR 321 HE2 0.01 0.06 -0.01 -0.04 6.85 6.87 2p6pA1 GLY 322 H 0.15 0.21 -0.27 -0.55 8.43 7.97 2p6pA1 GLY 322 HA2 0.04 0.09 0.29 -0.51 4.01 3.91 2p6pA1 GLY 322 HA3 -0.06 0.15 0.82 -0.51 4.01 4.42 2p6pA1 ALA 323 H 0.24 0.33 0.08 -0.55 8.40 8.50 2p6pA1 ALA 323 HA 0.20 0.25 0.69 -0.75 4.34 4.72 2p6pA1 ALA 323 HB3 0.17 0.00 -0.14 -0.04 1.41 1.40 2p6pA1 ALA 324 H 0.19 0.25 -0.10 -0.55 8.40 8.19 2p6pA1 ALA 324 HA 0.00 0.16 0.82 -0.75 4.34 4.57 2p6pA1 ALA 324 HB3 0.01 -0.01 -0.21 -0.04 1.41 1.16 2p6pA1 ILE 325 H -0.13 0.52 0.37 -0.55 8.25 8.46 2p6pA1 ILE 325 HA -0.01 0.19 0.71 -0.75 4.18 4.32 2p6pA1 ILE 325 HB -0.18 -0.02 0.14 -0.04 1.89 1.79 2p6pA1 ILE 325 HG12 -0.02 0.03 0.08 -0.04 1.49 1.54 2p6pA1 ILE 325 HG13 -0.33 0.05 -0.17 -0.04 1.21 0.72 2p6pA1 ILE 325 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2p6pA1 ILE 325 HD13 -0.20 0.01 0.01 -0.04 0.88 0.65 2p6pA1 ALA 326 H -0.02 0.24 0.08 -0.55 8.40 8.15 2p6pA1 ALA 326 HA -0.07 0.26 1.09 -0.75 4.34 4.87 2p6pA1 ALA 326 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.23 2p6pA1 LEU 327 H -0.08 0.72 0.21 -0.55 8.37 8.68 2p6pA1 LEU 327 HA -0.04 0.12 0.84 -0.75 4.35 4.51 2p6pA1 LEU 327 HB2 -0.11 -0.01 0.07 -0.04 1.64 1.56 2p6pA1 LEU 327 HB3 -0.07 -0.06 -0.26 -0.04 1.64 1.20 2p6pA1 LEU 327 HG -0.11 -0.01 -0.28 -0.04 1.64 1.20 2p6pA1 LEU 327 HD13 -0.13 -0.00 -0.21 -0.04 0.93 0.55 2p6pA1 LEU 327 HD23 -0.06 0.08 -0.15 -0.04 0.89 0.72 2p6pA1 LEU 328 H -0.02 0.17 0.03 -0.55 8.37 7.99 2p6pA1 LEU 328 HA -0.01 0.22 0.60 -0.75 4.35 4.41 2p6pA1 LEU 328 HB2 -0.01 0.00 0.05 -0.04 1.64 1.65 2p6pA1 LEU 328 HB3 0.00 0.06 0.07 -0.04 1.64 1.73 2p6pA1 LEU 328 HG 0.00 -0.00 0.02 -0.04 1.64 1.62 2p6pA1 LEU 328 HD13 -0.01 0.04 -0.25 -0.04 0.93 0.67 2p6pA1 LEU 328 HD23 0.01 0.00 -0.04 -0.04 0.89 0.81 2p6pA1 PRO 329 HA -0.00 -0.02 0.37 -0.51 4.44 4.28 2p6pA1 PRO 329 HB2 0.00 0.04 0.07 -0.04 2.28 2.34 2p6pA1 PRO 329 HB3 0.00 0.02 0.09 -0.04 2.02 2.08 2p6pA1 PRO 329 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 2p6pA1 PRO 329 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 2p6pA1 PRO 329 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 2p6pA1 PRO 329 HD3 0.01 0.28 0.21 -0.04 3.65 4.11 2p6pA1 GLY 330 H -0.00 0.09 0.15 -0.55 8.43 8.12 2p6pA1 GLY 330 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 2p6pA1 GLY 330 HA3 -0.00 0.18 0.60 -0.51 4.01 4.28 2p6pA1 GLU 331 H -0.01 0.66 -0.29 -0.55 8.60 8.41 2p6pA1 GLU 331 HA -0.01 0.17 0.83 -0.75 4.29 4.52 2p6pA1 GLU 331 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 2p6pA1 GLU 331 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.04 2p6pA1 GLU 331 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 2p6pA1 GLU 331 HG3 -0.01 0.10 -0.17 -0.04 2.34 2.22 2p6pA1 ASP 332 H -0.02 0.02 -0.21 -0.55 8.40 7.65 2p6pA1 ASP 332 HA -0.06 0.20 0.47 -0.75 4.63 4.48 2p6pA1 ASP 332 HB2 -0.09 0.00 0.05 -0.04 2.71 2.62 2p6pA1 ASP 332 HB3 -0.07 0.13 -0.12 -0.04 2.70 2.60 2p6pA1 SER 333 H -0.03 0.34 -0.26 -0.55 8.46 7.97 2p6pA1 SER 333 HA -0.00 0.13 0.48 -0.75 4.49 4.35 2p6pA1 SER 333 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2p6pA1 SER 333 HB3 -0.01 0.15 -0.01 -0.04 3.93 4.02 2p6pA1 THR 334 H 0.02 0.19 0.14 -0.55 8.28 8.07 2p6pA1 THR 334 HA 0.03 0.09 0.44 -0.75 4.39 4.20 2p6pA1 THR 334 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 2p6pA1 THR 334 HG23 0.03 0.02 -0.09 -0.04 1.22 1.15 2p6pA1 GLU 335 H 0.00 0.09 -0.15 -0.55 8.60 7.99 2p6pA1 GLU 335 HA -0.00 0.11 0.37 -0.75 4.29 4.01 2p6pA1 GLU 335 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 2p6pA1 GLU 335 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.01 2p6pA1 GLU 335 HG2 0.01 0.08 0.00 -0.04 2.34 2.39 2p6pA1 GLU 335 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 2p6pA1 ALA 336 H -0.02 -0.01 -0.25 -0.55 8.40 7.58 2p6pA1 ALA 336 HA -0.03 0.07 0.43 -0.75 4.34 4.05 2p6pA1 ALA 336 HB3 -0.04 0.00 0.14 -0.04 1.41 1.47 2p6pA1 ILE 337 H -0.05 0.61 -0.24 -0.55 8.25 8.02 2p6pA1 ILE 337 HA -0.13 0.03 0.32 -0.75 4.18 3.65 2p6pA1 ILE 337 HB -0.04 0.13 0.08 -0.04 1.89 2.02 2p6pA1 ILE 337 HG12 -0.28 -0.02 -0.09 -0.04 1.49 1.06 2p6pA1 ILE 337 HG13 -0.13 -0.03 -0.15 -0.04 1.21 0.85 2p6pA1 ILE 337 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.59 2p6pA1 ILE 337 HD13 -0.14 -0.02 -0.21 -0.04 0.88 0.47 2p6pA1 ALA 338 H -0.04 0.48 -0.07 -0.55 8.40 8.21 2p6pA1 ALA 338 HA -0.11 0.04 0.44 -0.75 4.34 3.96 2p6pA1 ALA 338 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2p6pA1 ASP 339 H -0.05 0.70 -0.05 -0.55 8.40 8.44 2p6pA1 ASP 339 HA -0.06 0.01 0.34 -0.75 4.63 4.17 2p6pA1 ASP 339 HB2 -0.04 0.07 0.13 -0.04 2.71 2.83 2p6pA1 ASP 339 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 2p6pA1 SER 340 H -0.10 0.55 -0.28 -0.55 8.46 8.09 2p6pA1 SER 340 HA -0.13 0.02 0.47 -0.75 4.49 4.10 2p6pA1 SER 340 HB2 -0.14 0.05 0.11 -0.04 3.95 3.93 2p6pA1 SER 340 HB3 -0.16 -0.07 -0.02 -0.04 3.93 3.65 2p6pA1 CYS 341 H -0.17 0.61 -0.02 -0.55 8.50 8.37 2p6pA1 CYS 341 HA -0.20 0.01 0.42 -0.75 4.58 4.06 2p6pA1 CYS 341 HB2 -0.25 0.09 0.08 -0.04 2.97 2.85 2p6pA1 CYS 341 HB3 -0.24 -0.01 -0.07 -0.04 2.97 2.61 2p6pA1 GLN 342 H -0.30 0.57 -0.22 -0.55 8.47 7.98 2p6pA1 GLN 342 HA -0.94 0.03 0.34 -0.75 4.36 3.04 2p6pA1 GLN 342 HB2 -0.35 -0.01 0.04 -0.04 2.15 1.79 2p6pA1 GLN 342 HB3 -0.13 0.13 0.14 -0.04 2.02 2.12 2p6pA1 GLN 342 HG2 0.16 -0.00 -0.26 -0.04 2.40 2.26 2p6pA1 GLN 342 HG3 0.42 0.00 -0.02 -0.04 2.39 2.76 2p6pA1 GLN 342 HE21 0.15 -0.05 -0.04 -0.04 6.97 6.98 2p6pA1 GLN 342 HE22 0.06 0.03 -0.07 -0.04 7.69 7.66 2p6pA1 GLU 343 H -0.13 0.47 -0.19 -0.55 8.60 8.20 2p6pA1 GLU 343 HA 0.06 0.02 0.42 -0.75 4.29 4.03 2p6pA1 GLU 343 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 2p6pA1 GLU 343 HB3 -0.08 0.12 0.19 -0.04 1.99 2.17 2p6pA1 GLU 343 HG2 -0.04 0.04 -0.16 -0.04 2.34 2.14 2p6pA1 GLU 343 HG3 0.26 -0.07 0.01 -0.04 2.34 2.50 2p6pA1 LEU 344 H -0.24 0.61 -0.01 -0.55 8.37 8.18 2p6pA1 LEU 344 HA -0.37 0.01 0.51 -0.75 4.35 3.76 2p6pA1 LEU 344 HB2 -0.20 0.06 0.05 -0.04 1.64 1.50 2p6pA1 LEU 344 HB3 -0.17 0.03 -0.11 -0.04 1.64 1.35 2p6pA1 LEU 344 HG -0.48 0.03 0.01 -0.04 1.64 1.16 2p6pA1 LEU 344 HD13 -0.21 -0.06 -0.28 -0.04 0.93 0.34 2p6pA1 LEU 344 HD23 -0.59 -0.04 -0.10 -0.04 0.89 0.12 2p6pA1 GLN 345 H -0.11 0.39 -0.38 -0.55 8.47 7.82 2p6pA1 GLN 345 HA 0.03 0.08 0.46 -0.75 4.36 4.18 2p6pA1 GLN 345 HB2 -0.23 0.38 0.13 -0.04 2.15 2.39 2p6pA1 GLN 345 HB3 0.06 0.05 -0.07 -0.04 2.02 2.01 2p6pA1 GLN 345 HG2 0.02 -0.05 -0.06 -0.04 2.40 2.27 2p6pA1 GLN 345 HG3 0.14 -0.02 0.02 -0.04 2.39 2.49 2p6pA1 GLN 345 HE21 -0.01 -0.07 -0.28 -0.04 6.97 6.58 2p6pA1 GLN 345 HE22 0.04 0.04 -0.10 -0.04 7.69 7.63 2p6pA1 ALA 346 H 0.10 0.16 -0.30 -0.55 8.40 7.81 2p6pA1 ALA 346 HA 0.19 0.16 0.72 -0.75 4.34 4.66 2p6pA1 ALA 346 HB3 0.32 -0.02 0.05 -0.04 1.41 1.72 2p6pA1 LYS 347 H 0.17 0.51 0.06 -0.55 8.42 8.61 2p6pA1 LYS 347 HA 0.10 0.12 1.01 -0.75 4.32 4.79 2p6pA1 LYS 347 HB2 0.35 0.07 0.22 -0.04 1.87 2.47 2p6pA1 LYS 347 HB3 0.09 -0.11 0.12 -0.04 1.79 1.84 2p6pA1 LYS 347 HG2 0.13 0.02 -0.22 -0.04 1.46 1.36 2p6pA1 LYS 347 HG3 0.19 0.04 0.10 -0.04 1.46 1.76 2p6pA1 LYS 347 HD2 0.13 -0.02 0.02 -0.04 1.69 1.78 2p6pA1 LYS 347 HD3 0.07 -0.03 0.04 -0.04 1.68 1.72 2p6pA1 LYS 347 HE2 0.09 0.04 -0.03 -0.04 2.99 3.05 2p6pA1 LYS 347 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.01 2p6pA1 ASP 348 H 0.06 0.19 0.12 -0.55 8.40 8.22 2p6pA1 ASP 348 HA 0.09 0.20 0.38 -0.75 4.63 4.55 2p6pA1 ASP 348 HB2 0.04 0.02 0.16 -0.04 2.71 2.88 2p6pA1 ASP 348 HB3 0.05 0.09 0.08 -0.04 2.70 2.88 2p6pA1 THR 349 H -0.04 0.07 -0.30 -0.55 8.28 7.46 2p6pA1 THR 349 HA -0.07 0.05 0.51 -0.75 4.39 4.12 2p6pA1 THR 349 HB -0.14 -0.03 0.10 -0.04 4.32 4.21 2p6pA1 THR 349 HG23 -0.54 0.01 -0.02 -0.04 1.22 0.63 2p6pA1 TYR 350 H -0.05 0.26 -0.13 -0.55 8.29 7.82 2p6pA1 TYR 350 HA 0.03 0.36 0.62 -0.75 4.56 4.82 2p6pA1 TYR 350 HB2 0.02 0.15 0.16 -0.04 3.06 3.34 2p6pA1 TYR 350 HB3 0.02 -0.01 -0.03 -0.04 2.98 2.91 2p6pA1 TYR 350 HD2 0.01 0.18 -0.04 -0.04 7.15 7.26 2p6pA1 TYR 350 HE2 0.00 0.02 -0.08 -0.04 6.85 6.75 2p6pA1 ALA 351 H 0.14 0.14 -0.09 -0.55 8.40 8.05 2p6pA1 ALA 351 HA 0.09 0.16 0.54 -0.75 4.34 4.37 2p6pA1 ALA 351 HB3 0.07 0.04 0.16 -0.04 1.41 1.64 2p6pA1 ARG 352 H 0.04 0.59 -0.00 -0.55 8.46 8.54 2p6pA1 ARG 352 HA 0.03 0.01 0.49 -0.75 4.34 4.12 2p6pA1 ARG 352 HB2 0.01 0.03 0.15 -0.04 1.90 2.04 2p6pA1 ARG 352 HB3 -0.01 0.14 0.17 -0.04 1.80 2.05 2p6pA1 ARG 352 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.51 2p6pA1 ARG 352 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2p6pA1 ARG 352 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2p6pA1 ARG 352 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 2p6pA1 ARG 353 H 0.04 0.53 -0.21 -0.55 8.46 8.27 2p6pA1 ARG 353 HA 0.12 -0.03 0.43 -0.75 4.34 4.11 2p6pA1 ARG 353 HB2 0.11 0.17 -0.26 -0.04 1.90 1.87 2p6pA1 ARG 353 HB3 0.18 -0.07 -0.20 -0.04 1.80 1.67 2p6pA1 ARG 353 HG2 -0.05 -0.11 0.05 -0.04 1.67 1.52 2p6pA1 ARG 353 HG3 -0.09 0.12 0.01 -0.04 1.67 1.67 2p6pA1 ARG 353 HD2 -0.17 -0.09 0.06 -0.04 3.22 2.98 2p6pA1 ARG 353 HD3 -0.26 0.39 0.14 -0.04 3.22 3.45 2p6pA1 ALA 354 H 0.11 0.68 -0.08 -0.55 8.40 8.57 2p6pA1 ALA 354 HA 0.08 -0.07 0.50 -0.75 4.34 4.10 2p6pA1 ALA 354 HB3 0.08 0.06 -0.21 -0.04 1.41 1.30 2p6pA1 GLN 355 H 0.07 0.68 -0.11 -0.55 8.47 8.55 2p6pA1 GLN 355 HA 0.04 0.04 0.61 -0.75 4.36 4.30 2p6pA1 GLN 355 HB2 0.05 0.10 0.20 -0.04 2.15 2.46 2p6pA1 GLN 355 HB3 0.04 -0.11 0.01 -0.04 2.02 1.92 2p6pA1 GLN 355 HG2 0.03 -0.04 0.08 -0.04 2.40 2.44 2p6pA1 GLN 355 HG3 0.04 0.22 0.15 -0.04 2.39 2.77 2p6pA1 GLN 355 HE21 0.04 -0.11 -0.03 -0.04 6.97 6.82 2p6pA1 GLN 355 HE22 0.04 0.15 0.04 -0.04 7.69 7.88 2p6pA1 ASP 356 H 0.08 0.64 0.01 -0.55 8.40 8.59 2p6pA1 ASP 356 HA 0.07 -0.02 0.49 -0.75 4.63 4.42 2p6pA1 ASP 356 HB2 0.22 0.15 0.21 -0.04 2.71 3.24 2p6pA1 ASP 356 HB3 0.20 -0.08 -0.03 -0.04 2.70 2.76 2p6pA1 LEU 357 H 0.10 0.64 -0.18 -0.55 8.37 8.38 2p6pA1 LEU 357 HA -0.05 -0.05 0.53 -0.75 4.35 4.01 2p6pA1 LEU 357 HB2 -0.06 0.23 0.19 -0.04 1.64 1.97 2p6pA1 LEU 357 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.54 2p6pA1 LEU 357 HG -0.23 -0.07 -0.01 -0.04 1.64 1.29 2p6pA1 LEU 357 HD13 -0.61 -0.02 -0.04 -0.04 0.93 0.22 2p6pA1 LEU 357 HD23 -0.47 0.00 -0.04 -0.04 0.89 0.35 2p6pA1 SER 358 H 0.03 0.56 -0.05 -0.55 8.46 8.45 2p6pA1 SER 358 HA 0.02 0.01 0.56 -0.75 4.49 4.32 2p6pA1 SER 358 HB2 0.03 0.08 0.17 -0.04 3.95 4.20 2p6pA1 SER 358 HB3 0.03 0.07 0.24 -0.04 3.93 4.22 2p6pA1 ARG 359 H 0.03 0.64 -0.11 -0.55 8.46 8.47 2p6pA1 ARG 359 HA 0.02 0.03 0.48 -0.75 4.34 4.11 2p6pA1 ARG 359 HB2 0.03 0.14 0.18 -0.04 1.90 2.21 2p6pA1 ARG 359 HB3 0.02 -0.08 0.00 -0.04 1.80 1.71 2p6pA1 ARG 359 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 2p6pA1 ARG 359 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 2p6pA1 ARG 359 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 2p6pA1 ARG 359 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 2p6pA1 GLU 360 H 0.02 0.38 -0.29 -0.55 8.60 8.16 2p6pA1 GLU 360 HA 0.01 0.02 0.48 -0.75 4.29 4.05 2p6pA1 GLU 360 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 2p6pA1 GLU 360 HB3 -0.02 0.15 0.21 -0.04 1.99 2.29 2p6pA1 GLU 360 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.11 2p6pA1 GLU 360 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 2p6pA1 ILE 361 H 0.00 0.61 -0.03 -0.55 8.25 8.28 2p6pA1 ILE 361 HA 0.01 -0.04 0.49 -0.75 4.18 3.88 2p6pA1 ILE 361 HB 0.02 0.19 0.24 -0.04 1.89 2.29 2p6pA1 ILE 361 HG12 0.02 -0.08 0.07 -0.04 1.49 1.45 2p6pA1 ILE 361 HG13 -0.01 0.09 0.09 -0.04 1.21 1.34 2p6pA1 ILE 361 HG23 0.05 -0.05 -0.01 -0.04 0.93 0.88 2p6pA1 ILE 361 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.71 2p6pA1 SER 362 H 0.01 0.62 -0.13 -0.55 8.46 8.41 2p6pA1 SER 362 HA 0.00 0.03 0.45 -0.75 4.49 4.22 2p6pA1 SER 362 HB2 0.00 -0.09 0.13 -0.04 3.95 3.95 2p6pA1 SER 362 HB3 0.01 0.13 0.14 -0.04 3.93 4.17 2p6pA1 GLY 363 H 0.01 0.29 -0.48 -0.55 8.43 7.70 2p6pA1 GLY 363 HA2 0.00 0.04 0.73 -0.51 4.01 4.27 2p6pA1 GLY 363 HA3 0.01 -0.06 0.30 -0.51 4.01 3.75 2p6pA1 MET 364 H 0.00 0.44 -0.27 -0.55 8.47 8.10 2p6pA1 MET 364 HA -0.00 0.05 0.52 -0.75 4.52 4.34 2p6pA1 MET 364 HB2 0.01 0.11 0.06 -0.04 2.15 2.29 2p6pA1 MET 364 HB3 -0.00 -0.09 -0.21 -0.04 2.03 1.69 2p6pA1 MET 364 HG2 -0.01 -0.07 -0.06 -0.04 2.63 2.45 2p6pA1 MET 364 HG3 -0.00 0.22 0.03 -0.04 2.56 2.77 2p6pA1 MET 364 HE3 -0.02 -0.01 -0.35 -0.04 2.10 1.68 2p6pA1 PRO 365 HA -0.00 0.04 0.41 -0.51 4.44 4.38 2p6pA1 PRO 365 HB2 -0.01 0.10 0.01 -0.04 2.28 2.34 2p6pA1 PRO 365 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 2p6pA1 PRO 365 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 2p6pA1 PRO 365 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 2p6pA1 PRO 365 HD2 -0.01 0.03 -0.25 -0.04 3.68 3.41 2p6pA1 PRO 365 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 2p6pA1 LEU 366 H 0.00 0.09 0.17 -0.55 8.37 8.08 2p6pA1 LEU 366 HA -0.00 0.22 0.42 -0.75 4.35 4.23 2p6pA1 LEU 366 HB2 0.00 -0.10 0.15 -0.04 1.64 1.65 2p6pA1 LEU 366 HB3 0.00 -0.08 0.08 -0.04 1.64 1.60 2p6pA1 LEU 366 HG -0.00 0.06 0.09 -0.04 1.64 1.74 2p6pA1 LEU 366 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 2p6pA1 LEU 366 HD23 -0.01 0.04 -0.00 -0.04 0.89 0.88 2p6pA1 PRO 367 HA 0.02 0.07 0.41 -0.51 4.44 4.44 2p6pA1 PRO 367 HB2 0.01 0.04 -0.06 -0.04 2.28 2.22 2p6pA1 PRO 367 HB3 0.02 -0.03 -0.22 -0.04 2.02 1.75 2p6pA1 PRO 367 HG2 -0.01 0.02 0.00 -0.04 2.03 2.01 2p6pA1 PRO 367 HG3 0.01 0.13 0.02 -0.04 2.03 2.15 2p6pA1 PRO 367 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 2p6pA1 PRO 367 HD3 -0.00 0.30 0.18 -0.04 3.65 4.08 2p6pA1 ALA 368 H 0.01 0.15 -0.27 -0.55 8.40 7.75 2p6pA1 ALA 368 HA 0.04 0.11 0.28 -0.75 4.34 4.01 2p6pA1 ALA 368 HB3 0.02 0.03 0.00 -0.04 1.41 1.41 2p6pA1 THR 369 H 0.01 0.31 -0.35 -0.55 8.28 7.71 2p6pA1 THR 369 HA 0.02 0.09 0.59 -0.75 4.39 4.34 2p6pA1 THR 369 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 2p6pA1 THR 369 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 2p6pA1 VAL 370 H 0.02 0.35 -0.21 -0.55 8.24 7.85 2p6pA1 VAL 370 HA 0.01 0.03 0.54 -0.75 4.13 3.96 2p6pA1 VAL 370 HB 0.03 0.12 0.06 -0.04 2.12 2.29 2p6pA1 VAL 370 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2p6pA1 VAL 370 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 2p6pA1 VAL 371 H 0.04 0.36 -0.31 -0.55 8.24 7.78 2p6pA1 VAL 371 HA 0.05 0.02 0.39 -0.75 4.13 3.84 2p6pA1 VAL 371 HB 0.08 0.19 0.01 -0.04 2.12 2.36 2p6pA1 VAL 371 HG13 0.16 0.01 -0.09 -0.04 0.97 1.00 2p6pA1 VAL 371 HG23 0.09 0.05 -0.20 -0.04 0.95 0.85 2p6pA1 THR 372 H 0.03 0.27 -0.46 -0.55 8.28 7.57 2p6pA1 THR 372 HA 0.03 0.06 0.38 -0.75 4.39 4.11 2p6pA1 THR 372 HB 0.01 0.13 0.13 -0.04 4.32 4.55 2p6pA1 THR 372 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.16 2p6pA1 ALA 373 H 0.00 0.23 -0.24 -0.55 8.40 7.85 2p6pA1 ALA 373 HA -0.02 0.00 0.30 -0.75 4.34 3.87 2p6pA1 ALA 373 HB3 -0.01 0.04 0.07 -0.04 1.41 1.48 2p6pA1 LEU 374 H -0.01 0.45 -0.30 -0.55 8.37 7.96 2p6pA1 LEU 374 HA -0.05 -0.01 0.30 -0.75 4.35 3.83 2p6pA1 LEU 374 HB2 -0.06 0.15 0.03 -0.04 1.64 1.72 2p6pA1 LEU 374 HB3 -0.09 -0.04 -0.09 -0.04 1.64 1.38 2p6pA1 LEU 374 HG 0.00 0.19 -0.04 -0.04 1.64 1.75 2p6pA1 LEU 374 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 2p6pA1 LEU 374 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 2p6pA1 GLU 375 H -0.03 0.53 -0.18 -0.55 8.60 8.37 2p6pA1 GLU 375 HA -0.04 0.04 0.40 -0.75 4.29 3.93 2p6pA1 GLU 375 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 2p6pA1 GLU 375 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 2p6pA1 GLU 375 HG2 0.08 0.01 -0.02 -0.04 2.34 2.37 2p6pA1 GLU 375 HG3 0.00 0.15 0.03 -0.04 2.34 2.48 2p6pA1 GLN 376 H -0.06 0.57 -0.15 -0.55 8.47 8.28 2p6pA1 GLN 376 HA -0.20 0.01 0.36 -0.75 4.36 3.78 2p6pA1 GLN 376 HB2 -0.09 0.07 0.12 -0.04 2.15 2.21 2p6pA1 GLN 376 HB3 -0.23 -0.05 -0.00 -0.04 2.02 1.70 2p6pA1 GLN 376 HG2 -0.05 -0.04 -0.00 -0.04 2.40 2.27 2p6pA1 GLN 376 HG3 -0.05 0.08 0.00 -0.04 2.39 2.38 2p6pA1 GLN 376 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.86 2p6pA1 GLN 376 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.61 2p6pA1 LEU 377 H -0.09 0.61 -0.13 -0.55 8.37 8.21 2p6pA1 LEU 377 HA -0.01 -0.01 0.40 -0.75 4.35 3.97 2p6pA1 LEU 377 HB2 -0.04 0.18 0.13 -0.04 1.64 1.87 2p6pA1 LEU 377 HB3 -0.05 0.09 0.01 -0.04 1.64 1.65 2p6pA1 LEU 377 HG -0.00 -0.00 -0.11 -0.04 1.64 1.48 2p6pA1 LEU 377 HD13 -0.09 -0.02 -0.24 -0.04 0.93 0.53 2p6pA1 LEU 377 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 2p6pA1 ALA 378 H -0.01 0.50 -0.17 -0.55 8.40 8.17 2p6pA1 ALA 378 HA 0.10 0.06 0.52 -0.75 4.34 4.27 2p6pA1 ALA 378 HB3 0.12 0.02 0.05 -0.04 1.41 1.55 2p6pA1 HIS 379 H 0.09 0.49 -0.16 -0.55 8.41 8.28 2p6pA1 HIS 379 HA 0.10 0.06 0.43 -0.75 4.63 4.47 2p6pA1 HIS 379 HB2 0.02 -0.01 0.10 -0.04 3.26 3.34 2p6pA1 HIS 379 HB3 -0.07 0.06 0.16 -0.04 3.20 3.30 2p6pA1 HIS 379 HD2 0.06 -0.00 0.02 -0.04 6.97 7.00 2p6pA1 HIS 379 HE1 0.11 -0.07 -0.06 -0.04 7.75 7.69 2p6pA1 HIS 380 H 0.02 0.45 -0.20 -0.55 8.41 8.14 2p6pA1 HIS 380 HA -0.06 -0.00 0.42 -0.75 4.63 4.24 2p6pA1 HIS 380 HB2 0.08 0.09 0.12 -0.04 3.26 3.50 2p6pA1 HIS 380 HB3 -0.01 -0.08 0.02 -0.04 3.20 3.08 2p6pA1 HIS 380 HD2 0.40 -0.04 -0.14 -0.04 6.97 7.15 2p6pA1 HIS 380 HE1 0.05 -0.08 -0.05 -0.04 7.75 7.63 2p6pA1 HIS 381 H 0.21 0.41 -0.10 -0.55 8.41 8.39 2p6pA1 HIS 381 HA -0.09 -0.01 0.61 -0.75 4.63 4.39 2p6pA1 HIS 381 HB2 -0.29 0.08 0.23 -0.04 3.26 3.24 2p6pA1 HIS 381 HB3 -0.43 0.02 0.02 -0.04 3.20 2.77 2p6pA1 HIS 381 HD2 -0.11 0.06 -0.06 -0.04 6.97 6.82 2p6pA1 HIS 381 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.65 2p6pA1 HIS 382 H 0.04 0.70 -0.10 -0.55 8.41 8.51 2p6pA1 HIS 382 HA 0.02 0.12 0.42 -0.75 4.63 4.43 2p6pA1 HIS 382 HB2 0.01 0.05 0.12 -0.04 3.26 3.40 2p6pA1 HIS 382 HB3 0.00 -0.09 0.09 -0.04 3.20 3.16 2p6pA1 HIS 382 HD2 0.02 0.15 0.19 -0.04 6.97 7.29 2p6pA1 HIS 382 HE1 0.00 0.02 0.10 -0.04 7.75 7.83