============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 2 1.000 -14.322 42.131 76.822 -99.200 -91.000 PHE 9 1.000 -28.189 57.538 69.939 -99.200 -91.000 TYR 17 0.840 -32.563 65.672 65.973 -99.200 -91.000 PHE 26 1.000 -26.227 47.923 56.416 -99.200 -91.000 HIS 27 0.900 -20.462 53.425 62.712 -99.200 -91.000 TYR 28 0.840 -25.524 49.148 68.769 -99.200 -91.000 HIS 31 0.900 -18.932 48.496 59.570 -99.200 -91.000 HIS 32 0.900 -20.175 49.016 69.328 -99.200 -91.000 TYR 35 0.840 -14.555 46.896 64.688 -99.200 -91.000 TYR 61 0.840 -0.026 51.847 71.888 -99.200 -91.000 PHE 70 1.000 -4.471 48.907 70.385 -99.200 -91.000 TRP 77 1.040 -13.130 52.829 75.733 -99.200 -91.000 TRP6 77 1.020 -12.648 54.952 74.883 -99.200 -91.000 HIS 79 0.900 -16.907 51.579 66.210 -99.200 -91.000 PHE 81 1.000 -15.231 58.920 74.640 -99.200 -91.000 PHE 82 1.000 -19.595 58.346 66.121 -99.200 -91.000 TRP 83 1.040 -22.402 53.501 69.147 -99.200 -91.000 TRP6 83 1.020 -22.683 54.128 66.894 -99.200 -91.000 PHE 106 1.000 -9.385 73.736 71.591 -99.200 -91.000 TYR 109 0.840 -18.462 75.228 70.212 -99.200 -91.000 PHE 112 1.000 -14.000 71.632 69.950 -99.200 -91.000 PHE 116 1.000 -14.150 67.183 66.902 -99.200 -91.000 PHE 124 1.000 -4.661 59.582 52.530 -99.200 -91.000 TRP 128 1.040 -11.646 55.992 65.724 -99.200 -91.000 TRP6 128 1.020 -13.922 55.635 66.284 -99.200 -91.000 TRP 130 1.040 -9.651 60.573 69.326 -99.200 -91.000 TRP6 130 1.020 -11.055 58.943 70.312 -99.200 -91.000 HIS 152 0.900 -1.539 58.205 71.127 -99.200 -91.000 TRP 163 1.040 -12.334 53.512 61.216 -99.200 -91.000 TRP6 163 1.020 -11.711 51.338 60.514 -99.200 -91.000 HIS 165 0.900 -17.166 51.916 59.842 -99.200 -91.000 TYR 167 0.840 -17.264 59.786 56.004 -99.200 -91.000 TYR 168 0.840 -18.936 56.520 50.489 -99.200 -91.000 TYR 171 0.840 -23.680 63.506 56.126 -99.200 -91.000 PHE 178 1.000 -19.698 61.805 59.917 -99.200 -91.000 PHE 182 1.000 -19.586 64.911 66.508 -99.200 -91.000 TRP 189 1.040 -21.604 70.702 73.229 -99.200 -91.000 TRP6 189 1.020 -19.309 70.419 72.856 -99.200 -91.000 PHE 191 1.000 -19.562 60.297 76.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1my6B1 ALA 1 HA -0.10 -0.02 0.16 -0.75 4.34 3.63 1my6B1 ALA 1 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 1my6B1 PHE 2 H 0.10 0.03 0.07 -0.55 8.34 7.99 1my6B1 PHE 2 HA 0.03 0.07 0.58 -0.75 4.62 4.55 1my6B1 PHE 2 HB2 0.04 -0.03 0.06 -0.04 3.15 3.18 1my6B1 PHE 2 HB3 0.05 -0.02 -0.07 -0.04 3.06 2.97 1my6B1 PHE 2 HD2 0.05 -0.05 -0.01 -0.04 7.28 7.23 1my6B1 PHE 2 HE2 0.05 -0.07 -0.07 -0.04 7.38 7.24 1my6B1 PHE 2 HZ 0.04 0.07 -0.08 -0.04 7.32 7.31 1my6B1 VAL 3 H 0.15 0.17 0.17 -0.55 8.24 8.18 1my6B1 VAL 3 HA 0.05 0.13 0.86 -0.75 4.13 4.42 1my6B1 VAL 3 HB 0.04 -0.04 0.02 -0.04 2.12 2.11 1my6B1 VAL 3 HG13 0.02 0.04 -0.14 -0.04 0.97 0.84 1my6B1 VAL 3 HG23 0.02 0.07 -0.16 -0.04 0.95 0.83 1my6B1 GLN 4 H -0.02 0.13 0.07 -0.55 8.47 8.11 1my6B1 GLN 4 HA -0.06 -0.01 0.35 -0.75 4.36 3.88 1my6B1 GLN 4 HB2 -0.20 -0.03 0.08 -0.04 2.15 1.96 1my6B1 GLN 4 HB3 -0.13 -0.01 0.06 -0.04 2.02 1.90 1my6B1 GLN 4 HG2 -0.28 0.24 -0.21 -0.04 2.40 2.11 1my6B1 GLN 4 HG3 -0.83 -0.05 -0.05 -0.04 2.39 1.42 1my6B1 GLN 4 HE21 -1.24 0.36 0.01 -0.04 6.97 6.05 1my6B1 GLN 4 HE22 -1.40 -0.05 -0.06 -0.04 7.69 6.14 1my6B1 GLU 5 H 0.09 0.04 0.19 -0.55 8.60 8.38 1my6B1 GLU 5 HA 0.06 0.10 0.50 -0.75 4.29 4.20 1my6B1 GLU 5 HB2 0.17 -0.10 0.16 -0.04 2.09 2.28 1my6B1 GLU 5 HB3 0.08 0.14 0.02 -0.04 1.99 2.19 1my6B1 GLU 5 HG2 0.07 0.04 0.07 -0.04 2.34 2.47 1my6B1 GLU 5 HG3 0.11 -0.02 0.10 -0.04 2.34 2.49 1my6B1 PRO 6 HA -0.00 -0.04 0.55 -0.51 4.44 4.44 1my6B1 PRO 6 HB2 -0.09 0.06 -0.04 -0.04 2.28 2.18 1my6B1 PRO 6 HB3 -0.09 -0.02 0.09 -0.04 2.02 1.96 1my6B1 PRO 6 HG2 -0.03 0.00 0.06 -0.04 2.03 2.03 1my6B1 PRO 6 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 1my6B1 PRO 6 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 1my6B1 PRO 6 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 1my6B1 LEU 7 H -0.57 0.02 0.14 -0.55 8.37 7.43 1my6B1 LEU 7 HA -0.63 0.11 0.52 -0.75 4.35 3.59 1my6B1 LEU 7 HB2 -1.32 -0.06 0.17 -0.04 1.64 0.40 1my6B1 LEU 7 HB3 -0.72 0.11 0.10 -0.04 1.64 1.09 1my6B1 LEU 7 HG -1.50 0.01 0.01 -0.04 1.64 0.12 1my6B1 LEU 7 HD13 -1.45 0.00 0.04 -0.04 0.93 -0.52 1my6B1 LEU 7 HD23 -0.62 0.00 -0.07 -0.04 0.89 0.16 1my6B1 PRO 8 HA -0.22 0.12 0.50 -0.51 4.44 4.34 1my6B1 PRO 8 HB2 -0.07 0.03 0.11 -0.04 2.28 2.31 1my6B1 PRO 8 HB3 -0.15 0.00 0.09 -0.04 2.02 1.92 1my6B1 PRO 8 HG2 -0.25 0.17 -0.05 -0.04 2.03 1.86 1my6B1 PRO 8 HG3 -0.17 0.01 -0.13 -0.04 2.03 1.70 1my6B1 PRO 8 HD2 -0.96 0.03 0.14 -0.04 3.68 2.85 1my6B1 PRO 8 HD3 -0.27 0.16 0.16 -0.04 3.65 3.65 1my6B1 PHE 9 H -0.92 0.18 -0.48 -0.55 8.34 6.57 1my6B1 PHE 9 HA -0.09 0.08 0.49 -0.75 4.62 4.35 1my6B1 PHE 9 HB2 -0.08 -0.06 0.07 -0.04 3.15 3.03 1my6B1 PHE 9 HB3 -0.09 0.13 0.02 -0.04 3.06 3.08 1my6B1 PHE 9 HD2 -0.12 0.14 -0.32 -0.04 7.28 6.94 1my6B1 PHE 9 HE2 -0.12 0.20 -0.07 -0.04 7.38 7.34 1my6B1 PHE 9 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 1my6B1 ASP 10 H 0.07 0.12 0.12 -0.55 8.40 8.17 1my6B1 ASP 10 HA -0.07 0.17 0.62 -0.75 4.63 4.61 1my6B1 ASP 10 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 1my6B1 ASP 10 HB3 0.03 -0.04 0.12 -0.04 2.70 2.77 1my6B1 PRO 11 HA -0.00 0.14 0.31 -0.51 4.44 4.38 1my6B1 PRO 11 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.20 1my6B1 PRO 11 HB3 -0.19 0.07 0.08 -0.04 2.02 1.94 1my6B1 PRO 11 HG2 -0.06 -0.01 0.06 -0.04 2.03 1.99 1my6B1 PRO 11 HG3 -0.12 0.09 0.08 -0.04 2.03 2.04 1my6B1 PRO 11 HD2 -0.07 0.07 0.24 -0.04 3.68 3.87 1my6B1 PRO 11 HD3 -0.18 0.24 0.24 -0.04 3.65 3.91 1my6B1 GLY 12 H 0.01 0.11 -0.40 -0.55 8.43 7.60 1my6B1 GLY 12 HA2 0.03 0.08 0.79 -0.51 4.01 4.40 1my6B1 GLY 12 HA3 0.02 0.05 0.30 -0.51 4.01 3.86 1my6B1 ALA 13 H 0.07 0.57 -0.20 -0.55 8.40 8.30 1my6B1 ALA 13 HA 0.04 0.08 0.25 -0.75 4.34 3.96 1my6B1 ALA 13 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1my6B1 LEU 14 H 0.01 0.13 -0.36 -0.55 8.37 7.60 1my6B1 LEU 14 HA 0.12 0.20 0.81 -0.75 4.35 4.72 1my6B1 LEU 14 HB2 0.05 0.14 -0.07 -0.04 1.64 1.71 1my6B1 LEU 14 HB3 0.04 -0.02 0.02 -0.04 1.64 1.63 1my6B1 LEU 14 HG -0.33 -0.05 -0.14 -0.04 1.64 1.08 1my6B1 LEU 14 HD13 -0.15 0.02 -0.12 -0.04 0.93 0.64 1my6B1 LEU 14 HD23 -0.64 0.04 -0.34 -0.04 0.89 -0.10 1my6B1 GLU 15 H 0.04 0.30 -0.32 -0.55 8.60 8.07 1my6B1 GLU 15 HA 0.04 0.04 0.13 -0.75 4.29 3.74 1my6B1 GLU 15 HB2 0.02 -0.13 0.17 -0.04 2.09 2.11 1my6B1 GLU 15 HB3 -0.01 0.16 0.14 -0.04 1.99 2.24 1my6B1 GLU 15 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1my6B1 GLU 15 HG3 -0.02 0.04 -0.10 -0.04 2.34 2.22 1my6B1 PRO 16 HA -0.20 0.08 0.54 -0.51 4.44 4.36 1my6B1 PRO 16 HB2 -0.99 0.07 -0.01 -0.04 2.28 1.31 1my6B1 PRO 16 HB3 -0.32 0.01 0.12 -0.04 2.02 1.78 1my6B1 PRO 16 HG2 -0.16 0.07 0.04 -0.04 2.03 1.94 1my6B1 PRO 16 HG3 -0.13 -0.01 0.03 -0.04 2.03 1.88 1my6B1 PRO 16 HD2 -0.04 0.29 -0.19 -0.04 3.68 3.69 1my6B1 PRO 16 HD3 -0.04 0.06 0.05 -0.04 3.65 3.69 1my6B1 TYR 17 H -0.04 0.36 -0.67 -0.55 8.29 7.39 1my6B1 TYR 17 HA 0.00 0.14 0.64 -0.75 4.56 4.59 1my6B1 TYR 17 HB2 -0.06 0.02 0.13 -0.04 3.06 3.11 1my6B1 TYR 17 HB3 -0.05 0.14 0.16 -0.04 2.98 3.19 1my6B1 TYR 17 HD2 -0.06 0.11 0.11 -0.04 7.15 7.27 1my6B1 TYR 17 HE2 -0.04 0.06 0.06 -0.04 6.85 6.89 1my6B1 GLY 18 H 0.05 0.28 -0.22 -0.55 8.43 7.99 1my6B1 GLY 18 HA2 0.12 -0.02 0.24 -0.51 4.01 3.83 1my6B1 GLY 18 HA3 0.22 0.12 0.46 -0.51 4.01 4.31 1my6B1 MET 19 H 0.14 0.48 -0.25 -0.55 8.47 8.30 1my6B1 MET 19 HA 0.28 0.11 0.76 -0.75 4.52 4.91 1my6B1 MET 19 HB2 0.30 0.11 -0.16 -0.04 2.15 2.36 1my6B1 MET 19 HB3 0.18 -0.06 -0.04 -0.04 2.03 2.08 1my6B1 MET 19 HG2 0.30 -0.05 -0.18 -0.04 2.63 2.66 1my6B1 MET 19 HG3 0.41 0.04 0.06 -0.04 2.56 3.03 1my6B1 MET 19 HE3 0.59 0.02 -0.03 -0.04 2.10 2.64 1my6B1 SER 20 H 0.15 0.12 0.03 -0.55 8.46 8.21 1my6B1 SER 20 HA 0.07 0.14 0.27 -0.75 4.49 4.21 1my6B1 SER 20 HB2 0.06 -0.05 0.13 -0.04 3.95 4.05 1my6B1 SER 20 HB3 0.04 0.18 0.06 -0.04 3.93 4.17 1my6B1 ALA 21 H 0.06 0.19 0.22 -0.55 8.40 8.31 1my6B1 ALA 21 HA 0.06 0.38 0.60 -0.75 4.34 4.63 1my6B1 ALA 21 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1my6B1 LYS 22 H 0.09 0.11 -0.08 -0.55 8.42 7.98 1my6B1 LYS 22 HA 0.15 0.09 0.44 -0.75 4.32 4.24 1my6B1 LYS 22 HB2 0.12 0.04 0.09 -0.04 1.87 2.08 1my6B1 LYS 22 HB3 0.13 -0.01 0.02 -0.04 1.79 1.88 1my6B1 LYS 22 HG2 0.37 -0.03 -0.14 -0.04 1.46 1.62 1my6B1 LYS 22 HG3 0.34 0.02 0.03 -0.04 1.46 1.81 1my6B1 LYS 22 HD2 0.10 0.03 0.00 -0.04 1.69 1.78 1my6B1 LYS 22 HD3 0.07 0.02 -0.03 -0.04 1.68 1.70 1my6B1 LYS 22 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.83 1my6B1 LYS 22 HE3 0.22 0.01 -0.01 -0.04 2.99 3.17 1my6B1 THR 23 H 0.17 0.07 -0.38 -0.55 8.28 7.59 1my6B1 THR 23 HA 0.28 0.02 0.42 -0.75 4.39 4.35 1my6B1 THR 23 HB 0.23 0.16 0.07 -0.04 4.32 4.75 1my6B1 THR 23 HG23 0.38 0.05 -0.11 -0.04 1.22 1.50 1my6B1 LEU 24 H 0.18 0.49 -0.14 -0.55 8.37 8.35 1my6B1 LEU 24 HA 0.18 0.01 0.54 -0.75 4.35 4.32 1my6B1 LEU 24 HB2 0.05 0.19 0.22 -0.04 1.64 2.06 1my6B1 LEU 24 HB3 -0.08 -0.08 0.01 -0.04 1.64 1.45 1my6B1 LEU 24 HG 0.05 0.02 0.05 -0.04 1.64 1.72 1my6B1 LEU 24 HD13 -0.24 -0.01 0.00 -0.04 0.93 0.64 1my6B1 LEU 24 HD23 0.20 0.01 -0.11 -0.04 0.89 0.95 1my6B1 GLU 25 H 0.09 0.61 -0.12 -0.55 8.60 8.63 1my6B1 GLU 25 HA -0.03 0.02 0.54 -0.75 4.29 4.07 1my6B1 GLU 25 HB2 -0.05 0.01 0.12 -0.04 2.09 2.12 1my6B1 GLU 25 HB3 -0.06 0.11 0.23 -0.04 1.99 2.23 1my6B1 GLU 25 HG2 -0.60 -0.01 -0.25 -0.04 2.34 1.44 1my6B1 GLU 25 HG3 -0.21 -0.01 0.02 -0.04 2.34 2.11 1my6B1 PHE 26 H 0.29 0.55 -0.09 -0.55 8.34 8.54 1my6B1 PHE 26 HA 0.09 0.06 0.46 -0.75 4.62 4.47 1my6B1 PHE 26 HB2 0.14 0.10 0.18 -0.04 3.15 3.53 1my6B1 PHE 26 HB3 0.17 -0.05 0.04 -0.04 3.06 3.18 1my6B1 PHE 26 HD2 0.05 0.12 0.04 -0.04 7.28 7.44 1my6B1 PHE 26 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1my6B1 PHE 26 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1my6B1 HIS 27 H 0.45 0.82 0.05 -0.55 8.41 9.17 1my6B1 HIS 27 HA 0.25 -0.04 0.23 -0.75 4.63 4.33 1my6B1 HIS 27 HB2 0.40 0.14 0.13 -0.04 3.26 3.90 1my6B1 HIS 27 HB3 0.64 -0.00 0.09 -0.04 3.20 3.89 1my6B1 HIS 27 HD2 0.09 -0.11 0.06 -0.04 6.97 6.98 1my6B1 HIS 27 HE1 0.10 0.02 -0.01 -0.04 7.75 7.82 1my6B1 TYR 28 H 0.31 0.47 0.04 -0.55 8.29 8.56 1my6B1 TYR 28 HA 0.30 0.04 0.65 -0.75 4.56 4.79 1my6B1 TYR 28 HB2 -0.86 -0.04 0.12 -0.04 3.06 2.24 1my6B1 TYR 28 HB3 -0.26 0.22 0.20 -0.04 2.98 3.10 1my6B1 TYR 28 HD2 -0.44 0.01 -0.08 -0.04 7.15 6.59 1my6B1 TYR 28 HE2 -0.14 0.09 -0.06 -0.04 6.85 6.70 1my6B1 GLY 29 H 0.11 0.37 -0.13 -0.55 8.43 8.24 1my6B1 GLY 29 HA2 -0.07 -0.01 0.23 -0.51 4.01 3.65 1my6B1 GLY 29 HA3 -0.04 0.15 0.41 -0.51 4.01 4.02 1my6B1 LYS 30 H 0.04 0.30 -0.21 -0.55 8.42 8.00 1my6B1 LYS 30 HA -0.10 0.18 0.91 -0.75 4.32 4.56 1my6B1 LYS 30 HB2 -0.02 0.09 0.19 -0.04 1.87 2.09 1my6B1 LYS 30 HB3 -0.12 -0.05 0.01 -0.04 1.79 1.59 1my6B1 LYS 30 HG2 -0.13 0.03 -0.11 -0.04 1.46 1.21 1my6B1 LYS 30 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.35 1my6B1 LYS 30 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 1my6B1 LYS 30 HD3 -0.10 0.08 -0.16 -0.04 1.68 1.46 1my6B1 LYS 30 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1my6B1 LYS 30 HE3 -0.10 0.01 -0.05 -0.04 2.99 2.80 1my6B1 HIS 31 H 0.16 0.60 0.19 -0.55 8.41 8.81 1my6B1 HIS 31 HA -0.28 0.02 0.37 -0.75 4.63 3.99 1my6B1 HIS 31 HB2 -0.00 0.21 0.27 -0.04 3.26 3.70 1my6B1 HIS 31 HB3 -0.30 -0.04 0.01 -0.04 3.20 2.82 1my6B1 HIS 31 HD2 0.00 0.13 -0.29 -0.04 6.97 6.77 1my6B1 HIS 31 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1my6B1 HIS 32 H 0.20 0.59 0.08 -0.55 8.41 8.73 1my6B1 HIS 32 HA 0.05 -0.00 0.40 -0.75 4.63 4.33 1my6B1 HIS 32 HB2 0.19 0.05 0.20 -0.04 3.26 3.66 1my6B1 HIS 32 HB3 -0.14 0.23 0.21 -0.04 3.20 3.45 1my6B1 HIS 32 HD2 0.12 -0.11 0.09 -0.04 6.97 7.03 1my6B1 HIS 32 HE1 0.46 0.05 -0.05 -0.04 7.75 8.16 1my6B1 LYS 33 H -0.13 0.34 -0.38 -0.55 8.42 7.70 1my6B1 LYS 33 HA -0.18 0.00 0.45 -0.75 4.32 3.83 1my6B1 LYS 33 HB2 -0.25 0.07 0.07 -0.04 1.87 1.72 1my6B1 LYS 33 HB3 -0.14 0.17 -0.00 -0.04 1.79 1.77 1my6B1 LYS 33 HG2 -0.11 0.05 0.04 -0.04 1.46 1.40 1my6B1 LYS 33 HG3 -0.09 -0.05 -0.14 -0.04 1.46 1.13 1my6B1 LYS 33 HD2 -0.09 -0.11 0.12 -0.04 1.69 1.57 1my6B1 LYS 33 HD3 -0.16 0.01 0.06 -0.04 1.68 1.54 1my6B1 LYS 33 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 1my6B1 LYS 33 HE3 -0.07 0.03 0.02 -0.04 2.99 2.93 1my6B1 GLY 34 H -0.14 0.51 -0.36 -0.55 8.43 7.89 1my6B1 GLY 34 HA2 -0.11 -0.02 0.46 -0.51 4.01 3.84 1my6B1 GLY 34 HA3 -0.23 0.10 0.34 -0.51 4.01 3.71 1my6B1 TYR 35 H -0.08 0.48 -0.15 -0.55 8.29 7.99 1my6B1 TYR 35 HA 0.01 -0.03 0.45 -0.75 4.56 4.24 1my6B1 TYR 35 HB2 0.07 0.21 0.13 -0.04 3.06 3.42 1my6B1 TYR 35 HB3 0.04 0.02 0.02 -0.04 2.98 3.02 1my6B1 TYR 35 HD2 -0.08 -0.02 -0.05 -0.04 7.15 6.96 1my6B1 TYR 35 HE2 -0.10 -0.05 -0.08 -0.04 6.85 6.58 1my6B1 VAL 36 H 0.10 0.52 -0.17 -0.55 8.24 8.14 1my6B1 VAL 36 HA 0.04 -0.01 0.47 -0.75 4.13 3.87 1my6B1 VAL 36 HB -0.03 0.19 0.16 -0.04 2.12 2.41 1my6B1 VAL 36 HG13 0.05 -0.05 -0.21 -0.04 0.97 0.72 1my6B1 VAL 36 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 1my6B1 ASP 37 H -0.00 0.62 -0.11 -0.55 8.40 8.36 1my6B1 ASP 37 HA 0.02 0.03 0.36 -0.75 4.63 4.29 1my6B1 ASP 37 HB2 -0.02 0.12 0.22 -0.04 2.71 2.98 1my6B1 ASP 37 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 1my6B1 ASN 38 H 0.02 0.65 -0.04 -0.55 8.53 8.62 1my6B1 ASN 38 HA 0.04 0.00 0.60 -0.75 4.76 4.65 1my6B1 ASN 38 HB2 0.08 0.08 0.16 -0.04 2.88 3.16 1my6B1 ASN 38 HB3 0.07 -0.06 0.05 -0.04 2.79 2.80 1my6B1 ASN 38 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.93 1my6B1 ASN 38 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 1my6B1 LEU 39 H 0.04 0.68 -0.19 -0.55 8.37 8.36 1my6B1 LEU 39 HA -0.00 -0.05 0.27 -0.75 4.35 3.81 1my6B1 LEU 39 HB2 -0.08 -0.00 -0.03 -0.04 1.64 1.49 1my6B1 LEU 39 HB3 -0.08 0.16 0.17 -0.04 1.64 1.84 1my6B1 LEU 39 HG -0.31 0.00 -0.26 -0.04 1.64 1.04 1my6B1 LEU 39 HD13 -0.18 -0.03 -0.01 -0.04 0.93 0.67 1my6B1 LEU 39 HD23 -0.92 -0.00 -0.05 -0.04 0.89 -0.13 1my6B1 ASN 40 H 0.07 0.68 -0.16 -0.55 8.53 8.57 1my6B1 ASN 40 HA 0.21 -0.04 0.41 -0.75 4.76 4.58 1my6B1 ASN 40 HB2 0.08 0.16 0.22 -0.04 2.88 3.30 1my6B1 ASN 40 HB3 0.08 -0.04 0.07 -0.04 2.79 2.86 1my6B1 ASN 40 HD21 0.15 0.55 0.09 -0.04 7.03 7.78 1my6B1 ASN 40 HD22 0.08 -0.07 -0.05 -0.04 7.74 7.66 1my6B1 LYS 41 H 0.05 0.60 -0.08 -0.55 8.42 8.44 1my6B1 LYS 41 HA 0.04 -0.01 0.35 -0.75 4.32 3.95 1my6B1 LYS 41 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 1my6B1 LYS 41 HB3 0.04 0.12 0.16 -0.04 1.79 2.08 1my6B1 LYS 41 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.37 1my6B1 LYS 41 HG3 0.03 -0.02 -0.13 -0.04 1.46 1.30 1my6B1 LYS 41 HD2 0.02 0.02 0.05 -0.04 1.69 1.74 1my6B1 LYS 41 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 1my6B1 LYS 41 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 1my6B1 LYS 41 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1my6B1 LEU 42 H 0.06 0.49 -0.28 -0.55 8.37 8.08 1my6B1 LEU 42 HA 0.05 0.07 0.47 -0.75 4.35 4.19 1my6B1 LEU 42 HB2 0.05 0.11 0.03 -0.04 1.64 1.79 1my6B1 LEU 42 HB3 0.05 -0.11 0.09 -0.04 1.64 1.62 1my6B1 LEU 42 HG 0.05 0.17 -0.00 -0.04 1.64 1.81 1my6B1 LEU 42 HD13 0.06 -0.04 -0.21 -0.04 0.93 0.70 1my6B1 LEU 42 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1my6B1 THR 43 H 0.09 0.34 -0.21 -0.55 8.28 7.95 1my6B1 THR 43 HA 0.08 0.18 1.20 -0.75 4.39 5.10 1my6B1 THR 43 HB 0.18 -0.14 -0.20 -0.04 4.32 4.13 1my6B1 THR 43 HG23 0.10 -0.00 -0.16 -0.04 1.22 1.12 1my6B1 GLN 44 H 0.08 0.64 0.17 -0.55 8.47 8.82 1my6B1 GLN 44 HA 0.05 0.06 0.50 -0.75 4.36 4.21 1my6B1 GLN 44 HB2 0.05 0.09 0.13 -0.04 2.15 2.37 1my6B1 GLN 44 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 1my6B1 GLN 44 HG2 0.11 0.06 0.22 -0.04 2.40 2.74 1my6B1 GLN 44 HG3 0.05 -0.01 0.08 -0.04 2.39 2.47 1my6B1 GLN 44 HE21 -0.09 0.17 0.04 -0.04 6.97 7.05 1my6B1 GLN 44 HE22 0.24 -0.04 0.00 -0.04 7.69 7.85 1my6B1 ASP 45 H 0.04 0.11 -0.39 -0.55 8.40 7.62 1my6B1 ASP 45 HA 0.02 0.10 0.59 -0.75 4.63 4.59 1my6B1 ASP 45 HB2 0.03 -0.04 0.02 -0.04 2.71 2.67 1my6B1 ASP 45 HB3 0.02 -0.01 0.08 -0.04 2.70 2.76 1my6B1 THR 46 H 0.04 0.46 -0.36 -0.55 8.28 7.87 1my6B1 THR 46 HA 0.03 0.23 0.30 -0.75 4.39 4.19 1my6B1 THR 46 HB 0.04 -0.11 0.09 -0.04 4.32 4.30 1my6B1 THR 46 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 1my6B1 GLU 47 H 0.03 0.17 0.12 -0.55 8.60 8.37 1my6B1 GLU 47 HA 0.02 0.11 0.50 -0.75 4.29 4.17 1my6B1 GLU 47 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 1my6B1 GLU 47 HB3 0.03 0.02 -0.05 -0.04 1.99 1.95 1my6B1 GLU 47 HG2 0.02 0.02 0.11 -0.04 2.34 2.45 1my6B1 GLU 47 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 1my6B1 LEU 48 H 0.06 0.09 -0.34 -0.55 8.37 7.63 1my6B1 LEU 48 HA 0.07 0.12 0.46 -0.75 4.35 4.25 1my6B1 LEU 48 HB2 0.10 0.06 0.01 -0.04 1.64 1.77 1my6B1 LEU 48 HB3 0.13 -0.00 0.08 -0.04 1.64 1.81 1my6B1 LEU 48 HG 0.06 -0.07 -0.05 -0.04 1.64 1.53 1my6B1 LEU 48 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1my6B1 LEU 48 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 1my6B1 ALA 49 H 0.05 0.42 -0.39 -0.55 8.40 7.93 1my6B1 ALA 49 HA 0.07 0.01 0.24 -0.75 4.34 3.91 1my6B1 ALA 49 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1my6B1 ASP 50 H -0.01 0.15 -0.33 -0.55 8.40 7.67 1my6B1 ASP 50 HA -0.13 0.23 0.59 -0.75 4.63 4.57 1my6B1 ASP 50 HB2 -0.04 -0.01 0.09 -0.04 2.71 2.71 1my6B1 ASP 50 HB3 -0.03 -0.01 -0.03 -0.04 2.70 2.59 1my6B1 LYS 51 H 0.04 0.37 -0.44 -0.55 8.42 7.85 1my6B1 LYS 51 HA 0.05 0.04 0.41 -0.75 4.32 4.06 1my6B1 LYS 51 HB2 0.15 0.13 0.05 -0.04 1.87 2.15 1my6B1 LYS 51 HB3 0.09 -0.07 0.01 -0.04 1.79 1.77 1my6B1 LYS 51 HG2 0.05 0.02 -0.02 -0.04 1.46 1.47 1my6B1 LYS 51 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.39 1my6B1 LYS 51 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 1my6B1 LYS 51 HD3 0.03 0.03 -0.16 -0.04 1.68 1.54 1my6B1 LYS 51 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 1my6B1 LYS 51 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.91 1my6B1 SER 52 H 0.07 0.10 0.17 -0.55 8.46 8.26 1my6B1 SER 52 HA 0.18 0.18 0.64 -0.75 4.49 4.74 1my6B1 SER 52 HB2 0.13 -0.01 0.14 -0.04 3.95 4.17 1my6B1 SER 52 HB3 0.09 0.15 0.17 -0.04 3.93 4.29 1my6B1 LEU 53 H 0.26 0.23 0.15 -0.55 8.37 8.47 1my6B1 LEU 53 HA 0.06 0.12 0.38 -0.75 4.35 4.16 1my6B1 LEU 53 HB2 0.30 -0.01 0.17 -0.04 1.64 2.05 1my6B1 LEU 53 HB3 0.25 0.03 -0.13 -0.04 1.64 1.75 1my6B1 LEU 53 HG 0.14 0.09 0.03 -0.04 1.64 1.86 1my6B1 LEU 53 HD13 -0.20 0.00 0.03 -0.04 0.93 0.72 1my6B1 LEU 53 HD23 0.24 0.01 -0.04 -0.04 0.89 1.06 1my6B1 GLU 54 H 0.09 0.10 -0.19 -0.55 8.60 8.05 1my6B1 GLU 54 HA -0.32 0.08 0.35 -0.75 4.29 3.64 1my6B1 GLU 54 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 1my6B1 GLU 54 HB3 -0.14 0.08 -0.03 -0.04 1.99 1.86 1my6B1 GLU 54 HG2 -0.09 0.09 0.01 -0.04 2.34 2.31 1my6B1 GLU 54 HG3 -0.51 -0.00 0.01 -0.04 2.34 1.79 1my6B1 ASP 55 H 0.02 0.07 -0.37 -0.55 8.40 7.57 1my6B1 ASP 55 HA -0.02 0.10 0.44 -0.75 4.63 4.39 1my6B1 ASP 55 HB2 0.04 0.01 0.11 -0.04 2.71 2.84 1my6B1 ASP 55 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1my6B1 VAL 56 H 0.05 0.54 -0.15 -0.55 8.24 8.13 1my6B1 VAL 56 HA 0.05 0.01 0.39 -0.75 4.13 3.83 1my6B1 VAL 56 HB -0.01 0.07 0.10 -0.04 2.12 2.23 1my6B1 VAL 56 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 1my6B1 VAL 56 HG23 0.17 0.04 -0.06 -0.04 0.95 1.05 1my6B1 ILE 57 H -0.08 0.62 -0.21 -0.55 8.25 8.03 1my6B1 ILE 57 HA -0.05 -0.02 0.25 -0.75 4.18 3.61 1my6B1 ILE 57 HB -0.26 0.12 0.11 -0.04 1.89 1.82 1my6B1 ILE 57 HG12 -0.42 -0.06 -0.12 -0.04 1.49 0.85 1my6B1 ILE 57 HG13 -0.21 0.02 -0.10 -0.04 1.21 0.88 1my6B1 ILE 57 HG23 -0.26 -0.02 -0.21 -0.04 0.93 0.41 1my6B1 ILE 57 HD13 -0.37 -0.00 -0.22 -0.04 0.88 0.25 1my6B1 ARG 58 H -0.07 0.53 -0.10 -0.55 8.46 8.26 1my6B1 ARG 58 HA -0.01 0.03 0.49 -0.75 4.34 4.09 1my6B1 ARG 58 HB2 -0.06 0.05 0.13 -0.04 1.90 1.99 1my6B1 ARG 58 HB3 -0.04 -0.01 0.00 -0.04 1.80 1.71 1my6B1 ARG 58 HG2 -0.15 0.03 0.02 -0.04 1.67 1.53 1my6B1 ARG 58 HG3 -0.19 -0.05 0.00 -0.04 1.67 1.40 1my6B1 ARG 58 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.07 1my6B1 ARG 58 HD3 -0.14 0.05 0.03 -0.04 3.22 3.12 1my6B1 THR 59 H 0.03 0.46 -0.29 -0.55 8.28 7.93 1my6B1 THR 59 HA 0.03 0.05 0.45 -0.75 4.39 4.17 1my6B1 THR 59 HB 0.04 0.07 0.17 -0.04 4.32 4.56 1my6B1 THR 59 HG23 0.03 -0.04 -0.09 -0.04 1.22 1.08 1my6B1 THR 60 H 0.12 0.56 -0.09 -0.55 8.28 8.32 1my6B1 THR 60 HA 0.06 0.11 0.60 -0.75 4.39 4.41 1my6B1 THR 60 HB 0.14 -0.09 0.12 -0.04 4.32 4.45 1my6B1 THR 60 HG23 0.08 -0.00 -0.03 -0.04 1.22 1.23 1my6B1 TYR 61 H 0.23 0.40 -0.23 -0.55 8.29 8.14 1my6B1 TYR 61 HA -0.67 -0.11 0.51 -0.75 4.56 3.53 1my6B1 TYR 61 HB2 -0.02 0.12 0.15 -0.04 3.06 3.27 1my6B1 TYR 61 HB3 -0.11 0.13 0.11 -0.04 2.98 3.07 1my6B1 TYR 61 HD2 -0.63 -0.00 0.01 -0.04 7.15 6.48 1my6B1 TYR 61 HE2 -0.21 -0.01 0.01 -0.04 6.85 6.59 1my6B1 GLY 62 H -0.65 0.07 0.17 -0.55 8.43 7.48 1my6B1 GLY 62 HA2 -0.47 -0.04 0.31 -0.51 4.01 3.30 1my6B1 GLY 62 HA3 -0.43 0.15 0.41 -0.51 4.01 3.63 1my6B1 ASP 63 H -0.14 0.53 -0.38 -0.55 8.40 7.87 1my6B1 ASP 63 HA -0.06 0.09 0.58 -0.75 4.63 4.48 1my6B1 ASP 63 HB2 -0.03 0.24 0.02 -0.04 2.71 2.90 1my6B1 ASP 63 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 1my6B1 ALA 64 H -0.05 0.26 0.21 -0.55 8.40 8.27 1my6B1 ALA 64 HA -0.04 0.07 0.24 -0.75 4.34 3.85 1my6B1 ALA 64 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1my6B1 ALA 65 H -0.01 0.07 -0.41 -0.55 8.40 7.51 1my6B1 ALA 65 HA 0.01 0.19 0.76 -0.75 4.34 4.54 1my6B1 ALA 65 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1my6B1 LYS 66 H 0.01 0.49 -0.18 -0.55 8.42 8.18 1my6B1 LYS 66 HA 0.05 0.18 0.87 -0.75 4.32 4.66 1my6B1 LYS 66 HB2 0.05 0.15 0.14 -0.04 1.87 2.17 1my6B1 LYS 66 HB3 0.07 -0.06 0.17 -0.04 1.79 1.93 1my6B1 LYS 66 HG2 0.03 -0.10 -0.51 -0.04 1.46 0.84 1my6B1 LYS 66 HG3 0.03 0.05 -0.06 -0.04 1.46 1.44 1my6B1 LYS 66 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1my6B1 LYS 66 HD3 0.04 0.05 -0.05 -0.04 1.68 1.68 1my6B1 LYS 66 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.92 1my6B1 LYS 66 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 1my6B1 VAL 67 H 0.04 0.25 -0.17 -0.55 8.24 7.81 1my6B1 VAL 67 HA 0.11 0.10 0.33 -0.75 4.13 3.92 1my6B1 VAL 67 HB 0.09 -0.01 0.02 -0.04 2.12 2.17 1my6B1 VAL 67 HG13 -0.00 0.04 -0.01 -0.04 0.97 0.96 1my6B1 VAL 67 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 1my6B1 GLY 68 H 0.08 0.16 -0.16 -0.55 8.43 7.97 1my6B1 GLY 68 HA2 0.11 0.05 0.38 -0.51 4.01 4.04 1my6B1 GLY 68 HA3 0.08 0.10 0.24 -0.51 4.01 3.92 1my6B1 ILE 69 H 0.08 0.12 -0.24 -0.55 8.25 7.66 1my6B1 ILE 69 HA 0.04 0.07 0.43 -0.75 4.18 3.96 1my6B1 ILE 69 HB 0.08 0.08 0.11 -0.04 1.89 2.12 1my6B1 ILE 69 HG12 0.05 0.07 -0.08 -0.04 1.49 1.49 1my6B1 ILE 69 HG13 0.06 -0.11 0.01 -0.04 1.21 1.13 1my6B1 ILE 69 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 1my6B1 ILE 69 HD13 0.05 0.02 0.04 -0.04 0.88 0.95 1my6B1 PHE 70 H 0.21 0.59 -0.10 -0.55 8.34 8.49 1my6B1 PHE 70 HA 0.01 0.01 0.28 -0.75 4.62 4.17 1my6B1 PHE 70 HB2 0.04 0.09 -0.09 -0.04 3.15 3.14 1my6B1 PHE 70 HB3 0.05 0.06 0.12 -0.04 3.06 3.25 1my6B1 PHE 70 HD2 0.06 0.06 -0.15 -0.04 7.28 7.21 1my6B1 PHE 70 HE2 0.02 0.02 -0.10 -0.04 7.38 7.27 1my6B1 PHE 70 HZ -0.08 -0.05 -0.06 -0.04 7.32 7.09 1my6B1 ASN 71 H 0.20 0.69 -0.11 -0.55 8.53 8.76 1my6B1 ASN 71 HA 0.03 -0.03 0.27 -0.75 4.76 4.27 1my6B1 ASN 71 HB2 0.16 0.10 0.13 -0.04 2.88 3.24 1my6B1 ASN 71 HB3 0.18 -0.05 -0.05 -0.04 2.79 2.83 1my6B1 ASN 71 HD21 0.19 -0.03 -0.04 -0.04 7.03 7.12 1my6B1 ASN 71 HD22 0.19 -0.00 -0.07 -0.04 7.74 7.81 1my6B1 ASN 72 H 0.03 0.55 -0.20 -0.55 8.53 8.37 1my6B1 ASN 72 HA 0.02 0.00 0.55 -0.75 4.76 4.58 1my6B1 ASN 72 HB2 0.03 0.13 0.12 -0.04 2.88 3.11 1my6B1 ASN 72 HB3 0.06 0.07 0.04 -0.04 2.79 2.92 1my6B1 ASN 72 HD21 0.12 -0.09 -0.02 -0.04 7.03 6.99 1my6B1 ASN 72 HD22 0.09 0.38 -0.02 -0.04 7.74 8.15 1my6B1 ALA 73 H -0.12 0.72 -0.05 -0.55 8.40 8.40 1my6B1 ALA 73 HA -0.17 0.02 0.44 -0.75 4.34 3.87 1my6B1 ALA 73 HB3 -0.18 0.01 0.03 -0.04 1.41 1.23 1my6B1 ALA 74 H -0.42 0.76 -0.08 -0.55 8.40 8.11 1my6B1 ALA 74 HA -0.27 -0.04 0.43 -0.75 4.34 3.70 1my6B1 ALA 74 HB3 -0.64 0.06 0.07 -0.04 1.41 0.86 1my6B1 GLN 75 H -0.23 0.55 -0.21 -0.55 8.47 8.03 1my6B1 GLN 75 HA -0.14 0.01 0.42 -0.75 4.36 3.90 1my6B1 GLN 75 HB2 -0.90 0.10 0.18 -0.04 2.15 1.49 1my6B1 GLN 75 HB3 -1.17 -0.08 0.03 -0.04 2.02 0.75 1my6B1 GLN 75 HG2 -0.16 0.10 0.09 -0.04 2.40 2.39 1my6B1 GLN 75 HG3 -0.67 -0.07 -0.01 -0.04 2.39 1.60 1my6B1 GLN 75 HE21 -0.89 -0.03 -0.06 -0.04 6.97 5.95 1my6B1 GLN 75 HE22 -0.69 -0.03 -0.05 -0.04 7.69 6.87 1my6B1 VAL 76 H -0.07 0.69 -0.13 -0.55 8.24 8.19 1my6B1 VAL 76 HA 0.22 0.00 0.46 -0.75 4.13 4.06 1my6B1 VAL 76 HB 0.01 0.10 0.15 -0.04 2.12 2.34 1my6B1 VAL 76 HG13 0.19 -0.02 -0.09 -0.04 0.97 1.00 1my6B1 VAL 76 HG23 0.08 0.07 -0.13 -0.04 0.95 0.93 1my6B1 TRP 77 H 0.14 0.54 -0.22 -0.55 7.97 7.89 1my6B1 TRP 77 HA 0.03 -0.01 0.27 -0.75 4.62 4.16 1my6B1 TRP 77 HB2 -0.09 -0.03 0.04 -0.04 3.23 3.12 1my6B1 TRP 77 HB3 -0.18 0.14 0.13 -0.04 3.23 3.28 1my6B1 TRP 77 HD1 0.02 -0.10 -0.03 -0.04 7.22 7.07 1my6B1 TRP 77 HE1 0.04 0.01 -0.02 -0.04 10.20 10.19 1my6B1 TRP 77 HE3 -0.24 0.12 -0.31 -0.04 7.59 7.12 1my6B1 TRP 77 HZ2 -0.16 0.06 -0.04 -0.04 7.44 7.27 1my6B1 TRP 77 HZ3 -0.36 -0.01 -0.11 -0.04 7.13 6.61 1my6B1 TRP 77 HH2 -1.13 0.03 -0.08 -0.04 7.19 5.97 1my6B1 ASN 78 H 0.02 0.67 -0.07 -0.55 8.53 8.60 1my6B1 ASN 78 HA -0.18 -0.01 0.25 -0.75 4.76 4.06 1my6B1 ASN 78 HB2 -0.71 0.02 0.07 -0.04 2.88 2.23 1my6B1 ASN 78 HB3 -2.45 -0.07 -0.06 -0.04 2.79 0.16 1my6B1 ASN 78 HD21 -0.25 0.35 -0.22 -0.04 7.03 6.87 1my6B1 ASN 78 HD22 -0.36 -0.12 -0.15 -0.04 7.74 7.07 1my6B1 HIS 79 H -0.14 0.62 -0.18 -0.55 8.41 8.16 1my6B1 HIS 79 HA -0.30 -0.01 0.47 -0.75 4.63 4.04 1my6B1 HIS 79 HB2 -0.87 0.15 0.17 -0.04 3.26 2.68 1my6B1 HIS 79 HB3 -0.61 -0.05 0.02 -0.04 3.20 2.52 1my6B1 HIS 79 HD2 -0.34 -0.02 -0.02 -0.04 6.97 6.55 1my6B1 HIS 79 HE1 -0.06 -0.05 -0.03 -0.04 7.75 7.57 1my6B1 THR 80 H -0.12 0.51 -0.07 -0.55 8.28 8.06 1my6B1 THR 80 HA 0.31 0.02 0.49 -0.75 4.39 4.46 1my6B1 THR 80 HB -0.14 0.11 0.16 -0.04 4.32 4.42 1my6B1 THR 80 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 1my6B1 PHE 81 H -0.34 0.59 -0.19 -0.55 8.34 7.85 1my6B1 PHE 81 HA -0.19 0.02 0.41 -0.75 4.62 4.10 1my6B1 PHE 81 HB2 -1.35 0.09 0.06 -0.04 3.15 1.91 1my6B1 PHE 81 HB3 -0.36 0.08 0.03 -0.04 3.06 2.76 1my6B1 PHE 81 HD2 -0.00 -0.01 -0.17 -0.04 7.28 7.07 1my6B1 PHE 81 HE2 0.31 -0.06 -0.29 -0.04 7.38 7.29 1my6B1 PHE 81 HZ 0.15 0.07 -0.67 -0.04 7.32 6.83 1my6B1 PHE 82 H -0.12 0.43 -0.25 -0.55 8.34 7.85 1my6B1 PHE 82 HA -0.08 0.04 0.43 -0.75 4.62 4.25 1my6B1 PHE 82 HB2 -0.06 0.02 0.07 -0.04 3.15 3.14 1my6B1 PHE 82 HB3 -0.83 0.13 0.19 -0.04 3.06 2.51 1my6B1 PHE 82 HD2 -0.60 0.09 -0.02 -0.04 7.28 6.71 1my6B1 PHE 82 HE2 0.08 0.04 0.04 -0.04 7.38 7.50 1my6B1 PHE 82 HZ 0.33 0.07 0.02 -0.04 7.32 7.69 1my6B1 TRP 83 H -0.51 0.59 0.02 -0.55 7.97 7.52 1my6B1 TRP 83 HA -0.18 -0.01 0.38 -0.75 4.62 4.06 1my6B1 TRP 83 HB2 -0.15 0.10 0.12 -0.04 3.23 3.26 1my6B1 TRP 83 HB3 -0.25 -0.07 0.10 -0.04 3.23 2.97 1my6B1 TRP 83 HD1 0.21 0.01 -0.08 -0.04 7.22 7.32 1my6B1 TRP 83 HE1 0.58 -0.07 -0.11 -0.04 10.20 10.56 1my6B1 TRP 83 HE3 -0.06 0.05 -0.04 -0.04 7.59 7.50 1my6B1 TRP 83 HZ2 0.03 0.01 -0.22 -0.04 7.44 7.21 1my6B1 TRP 83 HZ3 0.16 0.01 -0.06 -0.04 7.13 7.19 1my6B1 TRP 83 HH2 -0.18 -0.07 -0.10 -0.04 7.19 6.79 1my6B1 ASN 84 H -0.24 0.42 -0.25 -0.55 8.53 7.91 1my6B1 ASN 84 HA -0.37 0.07 0.53 -0.75 4.76 4.24 1my6B1 ASN 84 HB2 -1.11 0.11 0.13 -0.04 2.88 1.96 1my6B1 ASN 84 HB3 -2.39 -0.08 0.08 -0.04 2.79 0.35 1my6B1 ASN 84 HD21 -0.16 -0.02 0.02 -0.04 7.03 6.83 1my6B1 ASN 84 HD22 -0.31 0.03 0.09 -0.04 7.74 7.51 1my6B1 SER 85 H -0.31 0.30 -0.36 -0.55 8.46 7.54 1my6B1 SER 85 HA -0.05 -0.02 0.64 -0.75 4.49 4.31 1my6B1 SER 85 HB2 0.14 0.20 0.23 -0.04 3.95 4.48 1my6B1 SER 85 HB3 0.21 -0.13 0.26 -0.04 3.93 4.23 1my6B1 LEU 86 H -0.11 0.40 -0.50 -0.55 8.37 7.62 1my6B1 LEU 86 HA -0.24 0.25 0.89 -0.75 4.35 4.50 1my6B1 LEU 86 HB2 0.08 0.09 0.04 -0.04 1.64 1.81 1my6B1 LEU 86 HB3 -0.20 -0.07 -0.01 -0.04 1.64 1.32 1my6B1 LEU 86 HG -0.37 0.26 -0.06 -0.04 1.64 1.44 1my6B1 LEU 86 HD13 -0.13 -0.06 -0.07 -0.04 0.93 0.63 1my6B1 LEU 86 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.75 1my6B1 LYS 87 H -0.30 0.55 0.27 -0.55 8.42 8.38 1my6B1 LYS 87 HA -0.37 0.07 0.25 -0.75 4.32 3.51 1my6B1 LYS 87 HB2 -0.16 0.02 0.09 -0.04 1.87 1.77 1my6B1 LYS 87 HB3 -0.13 0.05 -0.00 -0.04 1.79 1.66 1my6B1 LYS 87 HG2 -0.23 -0.02 -0.22 -0.04 1.46 0.95 1my6B1 LYS 87 HG3 -0.26 0.09 -0.64 -0.04 1.46 0.62 1my6B1 LYS 87 HD2 -0.11 0.01 -0.07 -0.04 1.69 1.49 1my6B1 LYS 87 HD3 -0.10 -0.18 -0.06 -0.04 1.68 1.29 1my6B1 LYS 87 HE2 -0.11 -0.05 -0.04 -0.04 2.99 2.75 1my6B1 LYS 87 HE3 -0.13 0.30 -0.23 -0.04 2.99 2.89 1my6B1 PRO 88 HA -0.68 0.04 0.71 -0.51 4.44 4.01 1my6B1 PRO 88 HB2 -0.25 0.01 0.03 -0.04 2.28 2.03 1my6B1 PRO 88 HB3 -0.13 0.19 0.14 -0.04 2.02 2.18 1my6B1 PRO 88 HG2 -0.11 0.01 0.10 -0.04 2.03 1.99 1my6B1 PRO 88 HG3 -0.19 -0.07 0.01 -0.04 2.03 1.74 1my6B1 PRO 88 HD2 -0.20 0.14 0.19 -0.04 3.68 3.77 1my6B1 PRO 88 HD3 -0.67 0.09 0.03 -0.04 3.65 3.06 1my6B1 GLY 89 H -2.02 0.13 0.25 -0.55 8.43 6.25 1my6B1 GLY 89 HA2 -0.50 0.01 0.39 -0.51 4.01 3.40 1my6B1 GLY 89 HA3 -0.38 -0.05 0.38 -0.51 4.01 3.45 1my6B1 GLY 90 H -0.37 0.33 -0.11 -0.55 8.43 7.73 1my6B1 GLY 90 HA2 -0.18 0.02 0.46 -0.51 4.01 3.80 1my6B1 GLY 90 HA3 -0.27 0.01 -0.09 -0.51 4.01 3.16 1my6B1 GLY 91 H -0.25 0.32 -0.05 -0.55 8.43 7.91 1my6B1 GLY 91 HA2 -0.01 0.19 0.24 -0.51 4.01 3.92 1my6B1 GLY 91 HA3 0.00 0.27 0.31 -0.51 4.01 4.07 1my6B1 GLY 92 H 0.09 0.13 0.18 -0.55 8.43 8.28 1my6B1 GLY 92 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 1my6B1 GLY 92 HA3 0.06 0.07 0.53 -0.51 4.01 4.16 1my6B1 VAL 93 H -0.12 0.10 0.16 -0.55 8.24 7.83 1my6B1 VAL 93 HA -0.89 0.20 0.82 -0.75 4.13 3.51 1my6B1 VAL 93 HB -0.56 0.03 0.09 -0.04 2.12 1.64 1my6B1 VAL 93 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 1my6B1 VAL 93 HG23 -0.19 -0.00 -0.01 -0.04 0.95 0.70 1my6B1 PRO 94 HA -0.82 0.07 0.60 -0.51 4.44 3.79 1my6B1 PRO 94 HB2 -0.71 -0.05 -0.12 -0.04 2.28 1.35 1my6B1 PRO 94 HB3 -1.92 0.06 0.04 -0.04 2.02 0.16 1my6B1 PRO 94 HG2 -0.80 -0.03 -0.01 -0.04 2.03 1.15 1my6B1 PRO 94 HG3 -1.37 0.06 -0.01 -0.04 2.03 0.66 1my6B1 PRO 94 HD2 -1.73 0.01 0.22 -0.04 3.68 2.15 1my6B1 PRO 94 HD3 -2.27 0.24 0.15 -0.04 3.65 1.73 1my6B1 THR 95 H -0.26 0.15 0.17 -0.55 8.28 7.79 1my6B1 THR 95 HA -0.18 0.20 0.73 -0.75 4.39 4.38 1my6B1 THR 95 HB -0.09 -0.07 0.15 -0.04 4.32 4.27 1my6B1 THR 95 HG23 -0.14 0.06 -0.17 -0.04 1.22 0.93 1my6B1 GLY 96 H -0.08 0.19 0.13 -0.55 8.43 8.12 1my6B1 GLY 96 HA2 -0.04 0.11 0.34 -0.51 4.01 3.91 1my6B1 GLY 96 HA3 -0.05 0.05 0.21 -0.51 4.01 3.71 1my6B1 ASP 97 H -0.03 0.18 0.19 -0.55 8.40 8.20 1my6B1 ASP 97 HA -0.02 0.08 0.45 -0.75 4.63 4.38 1my6B1 ASP 97 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1my6B1 ASP 97 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1my6B1 VAL 98 H -0.04 0.15 -0.01 -0.55 8.24 7.79 1my6B1 VAL 98 HA -0.02 0.10 0.40 -0.75 4.13 3.86 1my6B1 VAL 98 HB -0.10 0.05 0.08 -0.04 2.12 2.11 1my6B1 VAL 98 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.67 1my6B1 VAL 98 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1my6B1 ALA 99 H -0.15 0.41 -0.53 -0.55 8.40 7.59 1my6B1 ALA 99 HA -0.22 0.02 0.26 -0.75 4.34 3.63 1my6B1 ALA 99 HB3 -0.19 0.03 -0.37 -0.04 1.41 0.84 1my6B1 ALA 100 H -0.06 0.49 -0.22 -0.55 8.40 8.06 1my6B1 ALA 100 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1my6B1 ALA 100 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1my6B1 ARG 101 H -0.01 0.55 -0.22 -0.55 8.46 8.23 1my6B1 ARG 101 HA 0.02 0.05 0.46 -0.75 4.34 4.12 1my6B1 ARG 101 HB2 0.02 0.12 0.11 -0.04 1.90 2.11 1my6B1 ARG 101 HB3 0.04 -0.05 0.02 -0.04 1.80 1.77 1my6B1 ARG 101 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 1my6B1 ARG 101 HG3 0.01 0.07 0.03 -0.04 1.67 1.73 1my6B1 ARG 101 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 1my6B1 ARG 101 HD3 0.01 0.06 0.00 -0.04 3.22 3.26 1my6B1 ILE 102 H 0.01 0.53 -0.19 -0.55 8.25 8.06 1my6B1 ILE 102 HA 0.40 0.04 0.53 -0.75 4.18 4.40 1my6B1 ILE 102 HB -0.06 0.11 0.10 -0.04 1.89 2.00 1my6B1 ILE 102 HG12 -0.08 -0.04 -0.02 -0.04 1.49 1.32 1my6B1 ILE 102 HG13 -0.04 0.09 -0.01 -0.04 1.21 1.21 1my6B1 ILE 102 HG23 0.09 -0.03 -0.23 -0.04 0.93 0.71 1my6B1 ILE 102 HD13 -0.50 -0.02 -0.10 -0.04 0.88 0.22 1my6B1 ASN 103 H 0.05 0.58 -0.22 -0.55 8.53 8.39 1my6B1 ASN 103 HA 0.11 -0.12 -0.02 -0.75 4.76 3.97 1my6B1 ASN 103 HB2 0.02 0.14 0.10 -0.04 2.88 3.10 1my6B1 ASN 103 HB3 0.04 0.03 -0.09 -0.04 2.79 2.72 1my6B1 ASN 103 HD21 -0.02 -0.08 -0.05 -0.04 7.03 6.84 1my6B1 ASN 103 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 1my6B1 SER 104 H 0.04 0.49 -0.21 -0.55 8.46 8.24 1my6B1 SER 104 HA 0.02 0.02 0.48 -0.75 4.49 4.25 1my6B1 SER 104 HB2 0.01 0.07 0.16 -0.04 3.95 4.16 1my6B1 SER 104 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1my6B1 ALA 105 H 0.04 0.29 -0.31 -0.55 8.40 7.87 1my6B1 ALA 105 HA -0.13 0.12 0.50 -0.75 4.34 4.07 1my6B1 ALA 105 HB3 -0.31 -0.01 0.14 -0.04 1.41 1.19 1my6B1 PHE 106 H 0.20 0.62 0.10 -0.55 8.34 8.72 1my6B1 PHE 106 HA 0.07 0.20 0.79 -0.75 4.62 4.93 1my6B1 PHE 106 HB2 0.13 0.08 0.01 -0.04 3.15 3.34 1my6B1 PHE 106 HB3 0.12 -0.15 -0.03 -0.04 3.06 2.97 1my6B1 PHE 106 HD2 0.13 0.06 0.04 -0.04 7.28 7.46 1my6B1 PHE 106 HE2 0.18 -0.04 -0.07 -0.04 7.38 7.42 1my6B1 PHE 106 HZ 0.32 -0.09 -0.29 -0.04 7.32 7.22 1my6B1 GLY 107 H 0.13 0.41 -0.19 -0.55 8.43 8.23 1my6B1 GLY 107 HA2 0.07 0.13 0.39 -0.51 4.01 4.09 1my6B1 GLY 107 HA3 0.09 0.07 0.65 -0.51 4.01 4.31 1my6B1 SER 108 H 0.17 0.34 -0.42 -0.55 8.46 8.01 1my6B1 SER 108 HA 0.09 0.14 0.45 -0.75 4.49 4.41 1my6B1 SER 108 HB2 0.07 -0.08 0.13 -0.04 3.95 4.03 1my6B1 SER 108 HB3 0.06 0.26 -0.16 -0.04 3.93 4.05 1my6B1 TYR 109 H 0.15 0.23 0.12 -0.55 8.29 8.24 1my6B1 TYR 109 HA 0.00 0.11 0.47 -0.75 4.56 4.39 1my6B1 TYR 109 HB2 -0.13 0.07 0.11 -0.04 3.06 3.07 1my6B1 TYR 109 HB3 -0.04 -0.01 0.12 -0.04 2.98 3.01 1my6B1 TYR 109 HD2 -0.14 -0.03 -0.02 -0.04 7.15 6.92 1my6B1 TYR 109 HE2 0.08 0.04 -0.06 -0.04 6.85 6.87 1my6B1 ASP 110 H 0.05 0.11 -0.07 -0.55 8.40 7.95 1my6B1 ASP 110 HA -0.19 0.11 0.40 -0.75 4.63 4.20 1my6B1 ASP 110 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 1my6B1 ASP 110 HB3 -0.02 0.06 -0.04 -0.04 2.70 2.66 1my6B1 GLU 111 H 0.03 0.07 -0.44 -0.55 8.60 7.71 1my6B1 GLU 111 HA 0.00 0.07 0.51 -0.75 4.29 4.12 1my6B1 GLU 111 HB2 0.13 0.01 0.08 -0.04 2.09 2.27 1my6B1 GLU 111 HB3 0.14 0.09 0.08 -0.04 1.99 2.27 1my6B1 GLU 111 HG2 0.05 0.00 0.03 -0.04 2.34 2.38 1my6B1 GLU 111 HG3 0.04 -0.14 -0.05 -0.04 2.34 2.15 1my6B1 PHE 112 H 0.04 0.39 -0.10 -0.55 8.34 8.11 1my6B1 PHE 112 HA -0.80 0.03 0.50 -0.75 4.62 3.60 1my6B1 PHE 112 HB2 -0.97 -0.01 0.09 -0.04 3.15 2.22 1my6B1 PHE 112 HB3 -0.36 0.10 0.18 -0.04 3.06 2.94 1my6B1 PHE 112 HD2 -0.81 0.04 -0.07 -0.04 7.28 6.40 1my6B1 PHE 112 HE2 0.12 0.03 -0.09 -0.04 7.38 7.40 1my6B1 PHE 112 HZ -0.47 0.01 -0.11 -0.04 7.32 6.71 1my6B1 LYS 113 H -0.30 0.46 -0.28 -0.55 8.42 7.75 1my6B1 LYS 113 HA -0.55 0.01 0.31 -0.75 4.32 3.34 1my6B1 LYS 113 HB2 -0.25 0.10 0.18 -0.04 1.87 1.86 1my6B1 LYS 113 HB3 -0.15 -0.03 -0.02 -0.04 1.79 1.56 1my6B1 LYS 113 HG2 -0.17 -0.02 0.00 -0.04 1.46 1.23 1my6B1 LYS 113 HG3 -1.02 0.07 -0.02 -0.04 1.46 0.45 1my6B1 LYS 113 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1my6B1 LYS 113 HD3 0.10 0.08 -0.05 -0.04 1.68 1.77 1my6B1 LYS 113 HE2 -0.14 -0.06 -0.10 -0.04 2.99 2.65 1my6B1 LYS 113 HE3 -0.13 -0.01 -0.00 -0.04 2.99 2.81 1my6B1 ALA 114 H -0.15 0.50 -0.13 -0.55 8.40 8.08 1my6B1 ALA 114 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 1my6B1 ALA 114 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1my6B1 GLN 115 H -0.12 0.55 -0.13 -0.55 8.47 8.23 1my6B1 GLN 115 HA 0.00 0.02 0.46 -0.75 4.36 4.08 1my6B1 GLN 115 HB2 0.04 0.08 0.21 -0.04 2.15 2.44 1my6B1 GLN 115 HB3 0.18 -0.05 0.05 -0.04 2.02 2.16 1my6B1 GLN 115 HG2 0.10 -0.04 0.04 -0.04 2.40 2.46 1my6B1 GLN 115 HG3 0.10 0.04 0.05 -0.04 2.39 2.54 1my6B1 GLN 115 HE21 0.18 0.06 0.03 -0.04 6.97 7.20 1my6B1 GLN 115 HE22 0.16 -0.02 0.02 -0.04 7.69 7.80 1my6B1 PHE 116 H -0.37 0.77 -0.02 -0.55 8.34 8.17 1my6B1 PHE 116 HA -0.15 -0.00 0.36 -0.75 4.62 4.08 1my6B1 PHE 116 HB2 -1.19 0.03 0.05 -0.04 3.15 2.00 1my6B1 PHE 116 HB3 -0.56 0.08 0.09 -0.04 3.06 2.62 1my6B1 PHE 116 HD2 0.02 0.04 -0.19 -0.04 7.28 7.11 1my6B1 PHE 116 HE2 -0.01 -0.02 -0.28 -0.04 7.38 7.03 1my6B1 PHE 116 HZ -0.12 -0.01 -0.32 -0.04 7.32 6.83 1my6B1 LYS 117 H -0.08 0.66 -0.13 -0.55 8.42 8.32 1my6B1 LYS 117 HA -0.14 -0.01 0.38 -0.75 4.32 3.79 1my6B1 LYS 117 HB2 -0.03 0.04 0.07 -0.04 1.87 1.91 1my6B1 LYS 117 HB3 -0.06 0.09 0.09 -0.04 1.79 1.86 1my6B1 LYS 117 HG2 -0.07 -0.02 -0.18 -0.04 1.46 1.15 1my6B1 LYS 117 HG3 -0.08 -0.05 0.00 -0.04 1.46 1.29 1my6B1 LYS 117 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1my6B1 LYS 117 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.56 1my6B1 LYS 117 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1my6B1 LYS 117 HE3 -0.06 0.02 0.04 -0.04 2.99 2.95 1my6B1 ASN 118 H -0.08 0.64 -0.15 -0.55 8.53 8.40 1my6B1 ASN 118 HA -0.06 -0.02 0.42 -0.75 4.76 4.35 1my6B1 ASN 118 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1my6B1 ASN 118 HB3 -0.03 0.10 0.15 -0.04 2.79 2.97 1my6B1 ASN 118 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 1my6B1 ASN 118 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 1my6B1 ALA 119 H -0.11 0.54 -0.26 -0.55 8.40 8.03 1my6B1 ALA 119 HA -0.05 -0.01 0.26 -0.75 4.34 3.79 1my6B1 ALA 119 HB3 -0.09 0.02 -0.04 -0.04 1.41 1.26 1my6B1 ALA 120 H -0.33 0.59 -0.07 -0.55 8.40 8.05 1my6B1 ALA 120 HA -0.24 -0.01 0.35 -0.75 4.34 3.68 1my6B1 ALA 120 HB3 -0.41 -0.01 0.02 -0.04 1.41 0.98 1my6B1 ALA 121 H -0.13 0.51 -0.37 -0.55 8.40 7.87 1my6B1 ALA 121 HA -0.10 0.01 0.38 -0.75 4.34 3.88 1my6B1 ALA 121 HB3 -0.07 -0.03 0.04 -0.04 1.41 1.31 1my6B1 THR 122 H -0.06 0.39 -0.24 -0.55 8.28 7.82 1my6B1 THR 122 HA 0.01 0.12 0.62 -0.75 4.39 4.39 1my6B1 THR 122 HB 0.00 -0.10 0.09 -0.04 4.32 4.27 1my6B1 THR 122 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1my6B1 GLN 123 H -0.04 0.32 -0.28 -0.55 8.47 7.92 1my6B1 GLN 123 HA 0.03 -0.05 0.50 -0.75 4.36 4.09 1my6B1 GLN 123 HB2 -0.01 0.05 0.00 -0.04 2.15 2.16 1my6B1 GLN 123 HB3 -0.06 0.05 -0.05 -0.04 2.02 1.91 1my6B1 GLN 123 HG2 0.01 -0.02 -0.16 -0.04 2.40 2.20 1my6B1 GLN 123 HG3 -0.06 0.02 -0.56 -0.04 2.39 1.75 1my6B1 GLN 123 HE21 0.06 -0.09 -0.14 -0.04 6.97 6.77 1my6B1 GLN 123 HE22 0.00 0.14 -0.24 -0.04 7.69 7.55 1my6B1 PHE 124 H 0.15 0.09 0.12 -0.55 8.34 8.15 1my6B1 PHE 124 HA -0.06 0.10 0.48 -0.75 4.62 4.39 1my6B1 PHE 124 HB2 -0.04 0.11 0.07 -0.04 3.15 3.25 1my6B1 PHE 124 HB3 -0.04 -0.06 0.13 -0.04 3.06 3.06 1my6B1 PHE 124 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.18 1my6B1 PHE 124 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 1my6B1 PHE 124 HZ -0.03 -0.03 -0.00 -0.04 7.32 7.22 1my6B1 GLY 125 H -0.66 0.13 0.16 -0.55 8.43 7.51 1my6B1 GLY 125 HA2 -0.50 -0.04 0.36 -0.51 4.01 3.31 1my6B1 GLY 125 HA3 -0.36 0.10 0.83 -0.51 4.01 4.07 1my6B1 SER 126 H -0.45 0.10 0.19 -0.55 8.46 7.75 1my6B1 SER 126 HA -0.72 0.16 0.56 -0.75 4.49 3.73 1my6B1 SER 126 HB2 -1.28 -0.04 0.14 -0.04 3.95 2.73 1my6B1 SER 126 HB3 -3.23 0.01 0.11 -0.04 3.93 0.78 1my6B1 GLY 127 H -0.53 0.21 0.03 -0.55 8.43 7.60 1my6B1 GLY 127 HA2 0.20 0.13 0.21 -0.51 4.01 4.04 1my6B1 GLY 127 HA3 0.03 0.32 0.77 -0.51 4.01 4.62 1my6B1 TRP 128 H 0.27 0.68 0.33 -0.55 7.97 8.70 1my6B1 TRP 128 HA -0.25 0.13 1.00 -0.75 4.62 4.76 1my6B1 TRP 128 HB2 0.30 -0.02 -0.08 -0.04 3.23 3.40 1my6B1 TRP 128 HB3 -0.91 0.06 -0.01 -0.04 3.23 2.34 1my6B1 TRP 128 HD1 0.34 0.03 -0.34 -0.04 7.22 7.21 1my6B1 TRP 128 HE1 0.30 0.11 -0.01 -0.04 10.20 10.57 1my6B1 TRP 128 HE3 -0.67 0.06 -0.30 -0.04 7.59 6.64 1my6B1 TRP 128 HZ2 -0.58 -0.02 -0.06 -0.04 7.44 6.73 1my6B1 TRP 128 HZ3 -0.73 0.01 -0.15 -0.04 7.13 6.22 1my6B1 TRP 128 HH2 -1.43 -0.02 -0.21 -0.04 7.19 5.49 1my6B1 ALA 129 H -0.36 0.47 0.36 -0.55 8.40 8.32 1my6B1 ALA 129 HA -0.06 0.23 0.91 -0.75 4.34 4.67 1my6B1 ALA 129 HB3 -0.48 0.01 0.04 -0.04 1.41 0.94 1my6B1 TRP 130 H 0.25 0.64 0.36 -0.55 7.97 8.67 1my6B1 TRP 130 HA 0.40 0.35 1.13 -0.75 4.62 5.75 1my6B1 TRP 130 HB2 0.18 -0.10 -0.18 -0.04 3.23 3.08 1my6B1 TRP 130 HB3 0.22 0.07 -0.09 -0.04 3.23 3.38 1my6B1 TRP 130 HD1 0.12 0.01 -0.52 -0.04 7.22 6.79 1my6B1 TRP 130 HE1 0.19 0.05 -0.29 -0.04 10.20 10.11 1my6B1 TRP 130 HE3 0.20 0.09 -0.11 -0.04 7.59 7.72 1my6B1 TRP 130 HZ2 -0.45 0.19 -0.08 -0.04 7.44 7.05 1my6B1 TRP 130 HZ3 -0.16 0.01 -0.15 -0.04 7.13 6.80 1my6B1 TRP 130 HH2 -0.38 -0.00 -0.09 -0.04 7.19 6.68 1my6B1 LEU 131 H 0.61 0.41 0.32 -0.55 8.37 9.17 1my6B1 LEU 131 HA 0.53 0.26 0.91 -0.75 4.35 5.29 1my6B1 LEU 131 HB2 0.51 0.00 0.05 -0.04 1.64 2.17 1my6B1 LEU 131 HB3 0.37 -0.08 0.12 -0.04 1.64 2.01 1my6B1 LEU 131 HG 0.27 0.02 -0.22 -0.04 1.64 1.68 1my6B1 LEU 131 HD13 0.46 0.05 -0.02 -0.04 0.93 1.37 1my6B1 LEU 131 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 1my6B1 VAL 132 H 0.32 0.70 0.32 -0.55 8.24 9.03 1my6B1 VAL 132 HA 0.20 0.17 1.03 -0.75 4.13 4.78 1my6B1 VAL 132 HB 0.05 0.07 -0.15 -0.04 2.12 2.05 1my6B1 VAL 132 HG13 0.13 -0.03 -0.39 -0.04 0.97 0.64 1my6B1 VAL 132 HG23 0.10 0.02 -0.35 -0.04 0.95 0.68 1my6B1 LEU 133 H 0.09 0.65 0.27 -0.55 8.37 8.84 1my6B1 LEU 133 HA 0.07 0.26 0.84 -0.75 4.35 4.76 1my6B1 LEU 133 HB2 0.07 -0.01 -0.05 -0.04 1.64 1.61 1my6B1 LEU 133 HB3 0.05 0.03 0.12 -0.04 1.64 1.80 1my6B1 LEU 133 HG 0.03 -0.08 -0.33 -0.04 1.64 1.21 1my6B1 LEU 133 HD13 0.03 0.03 -0.29 -0.04 0.93 0.66 1my6B1 LEU 133 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 1my6B1 GLU 134 H 0.03 0.75 0.18 -0.55 8.60 9.01 1my6B1 GLU 134 HA 0.00 0.07 0.59 -0.75 4.29 4.19 1my6B1 GLU 134 HB2 0.01 -0.01 -0.26 -0.04 2.09 1.79 1my6B1 GLU 134 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 1my6B1 GLU 134 HG2 -0.00 -0.07 -0.05 -0.04 2.34 2.17 1my6B1 GLU 134 HG3 -0.01 0.29 0.13 -0.04 2.34 2.70 1my6B1 ALA 135 H -0.00 0.21 0.14 -0.55 8.40 8.20 1my6B1 ALA 135 HA -0.00 0.03 0.34 -0.75 4.34 3.96 1my6B1 ALA 135 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1my6B1 GLY 136 H 0.01 0.02 -0.33 -0.55 8.43 7.58 1my6B1 GLY 136 HA2 0.01 -0.01 0.24 -0.51 4.01 3.73 1my6B1 GLY 136 HA3 0.00 0.08 0.30 -0.51 4.01 3.88 1my6B1 THR 137 H 0.00 0.51 -0.38 -0.55 8.28 7.87 1my6B1 THR 137 HA 0.00 0.16 0.97 -0.75 4.39 4.76 1my6B1 THR 137 HB -0.04 0.01 0.14 -0.04 4.32 4.38 1my6B1 THR 137 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 1my6B1 LEU 138 H 0.01 0.14 0.16 -0.55 8.37 8.13 1my6B1 LEU 138 HA 0.10 0.34 1.11 -0.75 4.35 5.15 1my6B1 LEU 138 HB2 0.16 -0.02 0.01 -0.04 1.64 1.75 1my6B1 LEU 138 HB3 0.31 -0.01 0.02 -0.04 1.64 1.92 1my6B1 LEU 138 HG 0.08 -0.00 -0.06 -0.04 1.64 1.61 1my6B1 LEU 138 HD13 0.13 -0.02 -0.23 -0.04 0.93 0.77 1my6B1 LEU 138 HD23 0.10 -0.00 -0.21 -0.04 0.89 0.73 1my6B1 LYS 139 H 0.22 0.55 0.37 -0.55 8.42 9.01 1my6B1 LYS 139 HA 0.10 0.08 0.47 -0.75 4.32 4.22 1my6B1 LYS 139 HB2 0.09 0.02 0.11 -0.04 1.87 2.05 1my6B1 LYS 139 HB3 0.01 0.12 -0.14 -0.04 1.79 1.74 1my6B1 LYS 139 HG2 0.09 -0.02 -0.22 -0.04 1.46 1.27 1my6B1 LYS 139 HG3 0.13 -0.03 -0.43 -0.04 1.46 1.09 1my6B1 LYS 139 HD2 0.04 0.04 -0.12 -0.04 1.69 1.61 1my6B1 LYS 139 HD3 0.02 0.02 -0.14 -0.04 1.68 1.54 1my6B1 LYS 139 HE2 0.02 0.00 -0.19 -0.04 2.99 2.78 1my6B1 LYS 139 HE3 0.03 -0.05 -0.22 -0.04 2.99 2.71 1my6B1 VAL 140 H 0.39 0.16 0.16 -0.55 8.24 8.40 1my6B1 VAL 140 HA 0.43 0.33 1.09 -0.75 4.13 5.23 1my6B1 VAL 140 HB 0.29 -0.04 0.04 -0.04 2.12 2.37 1my6B1 VAL 140 HG13 0.12 0.04 -0.15 -0.04 0.97 0.94 1my6B1 VAL 140 HG23 0.43 -0.02 -0.07 -0.04 0.95 1.25 1my6B1 THR 141 H 0.34 0.52 0.30 -0.55 8.28 8.89 1my6B1 THR 141 HA 0.14 0.19 0.72 -0.75 4.39 4.69 1my6B1 THR 141 HB 0.10 0.05 0.03 -0.04 4.32 4.46 1my6B1 THR 141 HG23 0.09 0.01 -0.33 -0.04 1.22 0.95 1my6B1 LYS 142 H 0.13 0.27 0.17 -0.55 8.42 8.44 1my6B1 LYS 142 HA 0.28 0.21 0.74 -0.75 4.32 4.80 1my6B1 LYS 142 HB2 0.08 0.08 0.06 -0.04 1.87 2.04 1my6B1 LYS 142 HB3 0.02 0.00 0.01 -0.04 1.79 1.79 1my6B1 LYS 142 HG2 0.05 -0.08 -0.04 -0.04 1.46 1.36 1my6B1 LYS 142 HG3 0.07 -0.03 -0.05 -0.04 1.46 1.40 1my6B1 LYS 142 HD2 0.03 -0.01 -0.14 -0.04 1.69 1.53 1my6B1 LYS 142 HD3 -0.00 0.09 -0.03 -0.04 1.68 1.69 1my6B1 LYS 142 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 1my6B1 LYS 142 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 1my6B1 THR 143 H 0.39 0.74 0.30 -0.55 8.28 9.16 1my6B1 THR 143 HA 0.22 0.16 0.87 -0.75 4.39 4.89 1my6B1 THR 143 HB 0.33 -0.07 -0.19 -0.04 4.32 4.35 1my6B1 THR 143 HG23 0.18 -0.04 -0.50 -0.04 1.22 0.82 1my6B1 ALA 144 H 0.22 0.12 0.12 -0.55 8.40 8.31 1my6B1 ALA 144 HA 0.11 0.28 0.83 -0.75 4.34 4.81 1my6B1 ALA 144 HB3 0.10 0.00 0.06 -0.04 1.41 1.53 1my6B1 ASN 145 H 0.00 0.73 0.15 -0.55 8.53 8.87 1my6B1 ASN 145 HA 0.14 -0.03 0.22 -0.75 4.76 4.34 1my6B1 ASN 145 HB2 0.25 0.00 0.04 -0.04 2.88 3.13 1my6B1 ASN 145 HB3 0.33 0.00 0.11 -0.04 2.79 3.20 1my6B1 ASN 145 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 1my6B1 ASN 145 HD22 0.10 0.00 -0.05 -0.04 7.74 7.75 1my6B1 ALA 146 H 0.41 0.08 0.23 -0.55 8.40 8.56 1my6B1 ALA 146 HA 0.50 0.19 0.68 -0.75 4.34 4.96 1my6B1 ALA 146 HB3 0.16 -0.03 0.05 -0.04 1.41 1.55 1my6B1 GLU 147 H 0.35 0.40 0.02 -0.55 8.60 8.82 1my6B1 GLU 147 HA 0.20 0.00 0.44 -0.75 4.29 4.17 1my6B1 GLU 147 HB2 0.26 0.01 0.08 -0.04 2.09 2.40 1my6B1 GLU 147 HB3 0.16 0.02 0.03 -0.04 1.99 2.16 1my6B1 GLU 147 HG2 0.34 -0.02 0.02 -0.04 2.34 2.64 1my6B1 GLU 147 HG3 0.29 -0.01 0.09 -0.04 2.34 2.67 1my6B1 ASN 148 H -0.18 0.19 0.18 -0.55 8.53 8.17 1my6B1 ASN 148 HA -0.55 0.18 0.45 -0.75 4.76 4.09 1my6B1 ASN 148 HB2 -1.06 0.03 0.06 -0.04 2.88 1.86 1my6B1 ASN 148 HB3 -0.24 0.21 -0.30 -0.04 2.79 2.41 1my6B1 ASN 148 HD21 -0.52 -0.04 -0.04 -0.04 7.03 6.39 1my6B1 ASN 148 HD22 -0.21 0.15 -0.08 -0.04 7.74 7.56 1my6B1 PRO 149 HA -0.25 0.11 0.30 -0.51 4.44 4.08 1my6B1 PRO 149 HB2 -0.43 0.13 -0.22 -0.04 2.28 1.72 1my6B1 PRO 149 HB3 -0.29 0.04 -0.15 -0.04 2.02 1.59 1my6B1 PRO 149 HG2 -0.75 0.06 -0.11 -0.04 2.03 1.19 1my6B1 PRO 149 HG3 -1.06 0.05 -0.17 -0.04 2.03 0.81 1my6B1 PRO 149 HD2 -1.62 0.13 0.07 -0.04 3.68 2.23 1my6B1 PRO 149 HD3 -3.38 0.16 0.05 -0.04 3.65 0.44 1my6B1 LEU 150 H -0.67 0.07 -0.40 -0.55 8.37 6.82 1my6B1 LEU 150 HA -0.38 0.23 0.34 -0.75 4.35 3.79 1my6B1 LEU 150 HB2 -0.61 -0.03 -0.06 -0.04 1.64 0.91 1my6B1 LEU 150 HB3 -0.46 0.03 0.03 -0.04 1.64 1.20 1my6B1 LEU 150 HG -1.10 -0.05 0.00 -0.04 1.64 0.45 1my6B1 LEU 150 HD13 -1.57 -0.00 -0.03 -0.04 0.93 -0.71 1my6B1 LEU 150 HD23 -0.46 0.04 0.03 -0.04 0.89 0.46 1my6B1 VAL 151 H -0.52 0.28 -0.31 -0.55 8.24 7.15 1my6B1 VAL 151 HA -0.46 0.21 0.77 -0.75 4.13 3.89 1my6B1 VAL 151 HB -1.86 0.03 0.16 -0.04 2.12 0.41 1my6B1 VAL 151 HG13 -0.40 -0.01 -0.08 -0.04 0.97 0.43 1my6B1 VAL 151 HG23 -1.08 0.03 -0.05 -0.04 0.95 -0.19 1my6B1 HIS 152 H -0.30 0.40 -0.42 -0.55 8.41 7.55 1my6B1 HIS 152 HA -0.13 0.19 0.78 -0.75 4.63 4.71 1my6B1 HIS 152 HB2 -0.19 0.02 0.02 -0.04 3.26 3.06 1my6B1 HIS 152 HB3 -0.10 0.01 0.10 -0.04 3.20 3.16 1my6B1 HIS 152 HD2 -0.04 0.04 -0.03 -0.04 6.97 6.89 1my6B1 HIS 152 HE1 -0.03 -0.07 -0.12 -0.04 7.75 7.49 1my6B1 GLY 153 H -0.14 0.19 -0.23 -0.55 8.43 7.70 1my6B1 GLY 153 HA2 -0.08 0.03 0.27 -0.51 4.01 3.72 1my6B1 GLY 153 HA3 -0.04 0.01 0.37 -0.51 4.01 3.83 1my6B1 GLN 154 H -0.12 0.33 -0.14 -0.55 8.47 8.00 1my6B1 GLN 154 HA -0.04 0.20 0.87 -0.75 4.36 4.64 1my6B1 GLN 154 HB2 -0.12 -0.08 -0.12 -0.04 2.15 1.80 1my6B1 GLN 154 HB3 -0.05 -0.02 -0.18 -0.04 2.02 1.73 1my6B1 GLN 154 HG2 -0.01 -0.01 -0.19 -0.04 2.40 2.14 1my6B1 GLN 154 HG3 -0.02 0.23 -0.48 -0.04 2.39 2.07 1my6B1 GLN 154 HE21 -0.08 -0.05 -0.12 -0.04 6.97 6.68 1my6B1 GLN 154 HE22 -0.03 0.04 -0.13 -0.04 7.69 7.54 1my6B1 VAL 155 H -0.01 0.70 0.25 -0.55 8.24 8.62 1my6B1 VAL 155 HA -0.06 0.16 0.76 -0.75 4.13 4.24 1my6B1 VAL 155 HB 0.02 -0.08 0.18 -0.04 2.12 2.20 1my6B1 VAL 155 HG13 0.05 0.02 -0.16 -0.04 0.97 0.84 1my6B1 VAL 155 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 1my6B1 PRO 156 HA 0.14 0.08 0.62 -0.51 4.44 4.76 1my6B1 PRO 156 HB2 -0.23 0.05 -0.09 -0.04 2.28 1.97 1my6B1 PRO 156 HB3 -0.33 -0.05 0.01 -0.04 2.02 1.61 1my6B1 PRO 156 HG2 -0.02 0.07 0.05 -0.04 2.03 2.09 1my6B1 PRO 156 HG3 -0.35 -0.06 0.01 -0.04 2.03 1.60 1my6B1 PRO 156 HD2 -0.06 0.11 0.20 -0.04 3.68 3.89 1my6B1 PRO 156 HD3 -0.24 0.24 0.06 -0.04 3.65 3.67 1my6B1 LEU 157 H 0.38 0.59 0.43 -0.55 8.37 9.23 1my6B1 LEU 157 HA 0.25 0.19 0.89 -0.75 4.35 4.92 1my6B1 LEU 157 HB2 0.26 -0.00 -0.09 -0.04 1.64 1.76 1my6B1 LEU 157 HB3 0.16 -0.04 -0.01 -0.04 1.64 1.70 1my6B1 LEU 157 HG 0.17 0.02 -0.23 -0.04 1.64 1.56 1my6B1 LEU 157 HD13 0.13 -0.02 -0.23 -0.04 0.93 0.77 1my6B1 LEU 157 HD23 0.09 0.06 -0.34 -0.04 0.89 0.67 1my6B1 LEU 158 H 0.60 0.31 0.34 -0.55 8.37 9.07 1my6B1 LEU 158 HA 0.31 0.17 0.58 -0.75 4.35 4.66 1my6B1 LEU 158 HB2 0.15 0.07 -0.11 -0.04 1.64 1.71 1my6B1 LEU 158 HB3 0.30 -0.15 0.02 -0.04 1.64 1.77 1my6B1 LEU 158 HG 0.30 0.05 -0.17 -0.04 1.64 1.78 1my6B1 LEU 158 HD13 0.00 0.01 0.13 -0.04 0.93 1.03 1my6B1 LEU 158 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.57 1my6B1 THR 159 H 0.36 0.33 0.19 -0.55 8.28 8.61 1my6B1 THR 159 HA 0.06 0.31 0.92 -0.75 4.39 4.93 1my6B1 THR 159 HB -0.04 -0.06 -0.23 -0.04 4.32 3.94 1my6B1 THR 159 HG23 0.16 -0.00 -0.29 -0.04 1.22 1.05 1my6B1 ILE 160 H -0.24 0.53 0.29 -0.55 8.25 8.28 1my6B1 ILE 160 HA -0.20 0.16 0.57 -0.75 4.18 3.96 1my6B1 ILE 160 HB -0.96 0.04 0.01 -0.04 1.89 0.94 1my6B1 ILE 160 HG12 -0.31 0.08 -0.31 -0.04 1.49 0.91 1my6B1 ILE 160 HG13 -0.41 0.00 0.05 -0.04 1.21 0.81 1my6B1 ILE 160 HG23 -0.46 -0.01 -0.01 -0.04 0.93 0.41 1my6B1 ILE 160 HD13 -0.93 -0.01 -0.07 -0.04 0.88 -0.17 1my6B1 ASP 161 H -1.42 0.18 0.08 -0.55 8.40 6.70 1my6B1 ASP 161 HA -1.40 0.11 0.83 -0.75 4.63 3.42 1my6B1 ASP 161 HB2 -1.60 0.04 0.09 -0.04 2.71 1.20 1my6B1 ASP 161 HB3 -1.00 0.02 0.17 -0.04 2.70 1.85 1my6B1 VAL 162 H -0.59 0.58 0.42 -0.55 8.24 8.10 1my6B1 VAL 162 HA 0.04 0.20 0.84 -0.75 4.13 4.46 1my6B1 VAL 162 HB -0.05 0.04 0.14 -0.04 2.12 2.21 1my6B1 VAL 162 HG13 -0.14 0.02 -0.19 -0.04 0.97 0.62 1my6B1 VAL 162 HG23 -0.19 0.00 -0.25 -0.04 0.95 0.47 1my6B1 TRP 163 H -0.27 0.13 0.12 -0.55 7.97 7.40 1my6B1 TRP 163 HA -0.40 0.06 0.74 -0.75 4.62 4.26 1my6B1 TRP 163 HB2 -1.01 0.01 0.08 -0.04 3.23 2.26 1my6B1 TRP 163 HB3 -0.86 -0.11 0.04 -0.04 3.23 2.25 1my6B1 TRP 163 HD1 -1.03 0.21 0.18 -0.04 7.22 6.54 1my6B1 TRP 163 HE1 0.12 0.51 -0.02 -0.04 10.20 10.77 1my6B1 TRP 163 HE3 0.01 -0.08 0.02 -0.04 7.59 7.50 1my6B1 TRP 163 HZ2 0.21 -0.05 -0.20 -0.04 7.44 7.36 1my6B1 TRP 163 HZ3 0.18 0.01 -0.00 -0.04 7.13 7.28 1my6B1 TRP 163 HH2 0.21 0.01 -0.04 -0.04 7.19 7.33 1my6B1 GLU 164 H -0.30 0.15 0.15 -0.55 8.60 8.05 1my6B1 GLU 164 HA -1.19 0.18 0.22 -0.75 4.29 2.74 1my6B1 GLU 164 HB2 -0.29 -0.05 0.13 -0.04 2.09 1.84 1my6B1 GLU 164 HB3 -0.40 -0.02 0.01 -0.04 1.99 1.54 1my6B1 GLU 164 HG2 -0.20 0.07 0.02 -0.04 2.34 2.20 1my6B1 GLU 164 HG3 -0.24 0.08 0.07 -0.04 2.34 2.22 1my6B1 HIS 165 H -0.31 0.08 -0.21 -0.55 8.41 7.42 1my6B1 HIS 165 HA -0.22 0.02 0.45 -0.75 4.63 4.12 1my6B1 HIS 165 HB2 -0.46 0.02 0.05 -0.04 3.26 2.83 1my6B1 HIS 165 HB3 -0.23 0.00 0.07 -0.04 3.20 3.00 1my6B1 HIS 165 HD2 -1.45 0.06 -0.40 -0.04 6.97 5.13 1my6B1 HIS 165 HE1 -0.63 0.04 -0.03 -0.04 7.75 7.09 1my6B1 ALA 166 H -0.58 0.48 -0.48 -0.55 8.40 7.28 1my6B1 ALA 166 HA -0.15 0.01 0.35 -0.75 4.34 3.79 1my6B1 ALA 166 HB3 -0.08 0.03 -0.00 -0.04 1.41 1.31 1my6B1 TYR 167 H -0.54 0.33 -0.27 -0.55 8.29 7.26 1my6B1 TYR 167 HA -0.17 0.20 0.99 -0.75 4.56 4.83 1my6B1 TYR 167 HB2 -0.41 -0.07 0.03 -0.04 3.06 2.56 1my6B1 TYR 167 HB3 -2.36 0.10 -0.16 -0.04 2.98 0.52 1my6B1 TYR 167 HD2 -0.41 0.02 -0.25 -0.04 7.15 6.46 1my6B1 TYR 167 HE2 -0.08 0.13 -0.16 -0.04 6.85 6.70 1my6B1 TYR 168 H -0.16 0.35 0.10 -0.55 8.29 8.04 1my6B1 TYR 168 HA -0.04 0.17 0.11 -0.75 4.56 4.04 1my6B1 TYR 168 HB2 -0.31 0.19 0.02 -0.04 3.06 2.92 1my6B1 TYR 168 HB3 -0.13 -0.02 -0.02 -0.04 2.98 2.76 1my6B1 TYR 168 HD2 -0.15 0.06 -0.10 -0.04 7.15 6.92 1my6B1 TYR 168 HE2 -0.01 0.04 -0.16 -0.04 6.85 6.68 1my6B1 LEU 169 H 0.04 0.14 -0.16 -0.55 8.37 7.84 1my6B1 LEU 169 HA -0.01 0.11 0.40 -0.75 4.35 4.10 1my6B1 LEU 169 HB2 0.06 -0.02 -0.01 -0.04 1.64 1.63 1my6B1 LEU 169 HB3 0.02 0.00 0.03 -0.04 1.64 1.65 1my6B1 LEU 169 HG 0.00 -0.02 0.02 -0.04 1.64 1.59 1my6B1 LEU 169 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1my6B1 LEU 169 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1my6B1 ASP 170 H 0.03 0.18 -0.35 -0.55 8.40 7.71 1my6B1 ASP 170 HA -0.15 0.16 0.81 -0.75 4.63 4.70 1my6B1 ASP 170 HB2 0.05 0.13 0.06 -0.04 2.71 2.91 1my6B1 ASP 170 HB3 -0.38 0.08 0.04 -0.04 2.70 2.39 1my6B1 TYR 171 H 0.06 0.44 0.12 -0.55 8.29 8.36 1my6B1 TYR 171 HA -0.02 0.17 0.80 -0.75 4.56 4.75 1my6B1 TYR 171 HB2 0.08 0.10 -0.09 -0.04 3.06 3.10 1my6B1 TYR 171 HB3 0.02 -0.06 0.02 -0.04 2.98 2.92 1my6B1 TYR 171 HD2 0.09 -0.02 -0.00 -0.04 7.15 7.18 1my6B1 TYR 171 HE2 0.21 0.06 0.00 -0.04 6.85 7.08 1my6B1 GLN 172 H -0.25 0.32 0.04 -0.55 8.47 8.04 1my6B1 GLN 172 HA -1.72 0.08 0.41 -0.75 4.36 2.37 1my6B1 GLN 172 HB2 -0.19 0.07 0.01 -0.04 2.15 1.99 1my6B1 GLN 172 HB3 -0.39 -0.07 0.22 -0.04 2.02 1.73 1my6B1 GLN 172 HG2 -0.16 -0.03 0.00 -0.04 2.40 2.17 1my6B1 GLN 172 HG3 -0.44 0.09 0.08 -0.04 2.39 2.08 1my6B1 GLN 172 HE21 -0.12 0.07 -0.22 -0.04 6.97 6.67 1my6B1 GLN 172 HE22 -0.15 0.10 -0.02 -0.04 7.69 7.58 1my6B1 ASN 173 H -0.09 0.12 0.21 -0.55 8.53 8.22 1my6B1 ASN 173 HA 0.26 0.08 0.43 -0.75 4.76 4.77 1my6B1 ASN 173 HB2 0.10 0.02 0.16 -0.04 2.88 3.11 1my6B1 ASN 173 HB3 0.13 -0.02 0.14 -0.04 2.79 3.00 1my6B1 ASN 173 HD21 0.03 0.00 -0.06 -0.04 7.03 6.96 1my6B1 ASN 173 HD22 0.04 -0.00 -0.07 -0.04 7.74 7.67 1my6B1 ARG 174 H 0.05 0.67 -0.40 -0.55 8.46 8.23 1my6B1 ARG 174 HA 0.01 0.07 0.46 -0.75 4.34 4.13 1my6B1 ARG 174 HB2 0.15 0.15 0.22 -0.04 1.90 2.37 1my6B1 ARG 174 HB3 0.07 -0.15 0.17 -0.04 1.80 1.85 1my6B1 ARG 174 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.64 1my6B1 ARG 174 HG3 0.03 0.00 0.06 -0.04 1.67 1.73 1my6B1 ARG 174 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 1my6B1 ARG 174 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 1my6B1 ARG 175 H -0.09 0.55 -0.01 -0.55 8.46 8.36 1my6B1 ARG 175 HA -0.68 0.00 0.28 -0.75 4.34 3.19 1my6B1 ARG 175 HB2 -0.29 0.03 0.08 -0.04 1.90 1.68 1my6B1 ARG 175 HB3 -0.17 0.07 0.09 -0.04 1.80 1.75 1my6B1 ARG 175 HG2 -0.28 -0.12 -0.11 -0.04 1.67 1.12 1my6B1 ARG 175 HG3 -0.91 -0.04 -0.01 -0.04 1.67 0.67 1my6B1 ARG 175 HD2 -0.12 0.04 0.02 -0.04 3.22 3.12 1my6B1 ARG 175 HD3 -0.13 0.07 -0.03 -0.04 3.22 3.09 1my6B1 PRO 176 HA -0.10 0.08 0.56 -0.51 4.44 4.46 1my6B1 PRO 176 HB2 -0.04 0.00 0.01 -0.04 2.28 2.21 1my6B1 PRO 176 HB3 -0.05 0.05 0.06 -0.04 2.02 2.04 1my6B1 PRO 176 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1my6B1 PRO 176 HG3 -0.05 0.11 0.06 -0.04 2.03 2.10 1my6B1 PRO 176 HD2 -0.05 0.03 0.01 -0.04 3.68 3.62 1my6B1 PRO 176 HD3 -0.08 0.18 0.16 -0.04 3.65 3.86 1my6B1 ASP 177 H -0.06 0.20 -0.26 -0.55 8.40 7.73 1my6B1 ASP 177 HA -0.03 0.03 0.45 -0.75 4.63 4.32 1my6B1 ASP 177 HB2 0.08 0.14 0.12 -0.04 2.71 3.01 1my6B1 ASP 177 HB3 0.13 0.02 0.00 -0.04 2.70 2.81 1my6B1 PHE 178 H -0.27 0.44 -0.09 -0.55 8.34 7.87 1my6B1 PHE 178 HA -1.11 0.05 0.57 -0.75 4.62 3.38 1my6B1 PHE 178 HB2 -0.90 -0.04 0.05 -0.04 3.15 2.22 1my6B1 PHE 178 HB3 -0.63 0.13 0.15 -0.04 3.06 2.66 1my6B1 PHE 178 HD2 -0.32 0.03 -0.02 -0.04 7.28 6.93 1my6B1 PHE 178 HE2 0.09 0.09 -0.04 -0.04 7.38 7.49 1my6B1 PHE 178 HZ 0.17 -0.02 -0.03 -0.04 7.32 7.40 1my6B1 ILE 179 H -0.23 0.61 -0.13 -0.55 8.25 7.95 1my6B1 ILE 179 HA -0.44 0.03 0.41 -0.75 4.18 3.43 1my6B1 ILE 179 HB -0.14 0.09 0.14 -0.04 1.89 1.95 1my6B1 ILE 179 HG12 -0.27 -0.05 -0.07 -0.04 1.49 1.05 1my6B1 ILE 179 HG13 -0.23 0.04 -0.03 -0.04 1.21 0.95 1my6B1 ILE 179 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.70 1my6B1 ILE 179 HD13 -0.16 0.02 -0.25 -0.04 0.88 0.45 1my6B1 ASP 180 H -0.10 0.57 -0.08 -0.55 8.40 8.24 1my6B1 ASP 180 HA 0.01 -0.01 0.38 -0.75 4.63 4.25 1my6B1 ASP 180 HB2 -0.02 0.11 0.19 -0.04 2.71 2.95 1my6B1 ASP 180 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.60 1my6B1 ASN 181 H -0.08 0.64 -0.15 -0.55 8.53 8.40 1my6B1 ASN 181 HA 0.06 -0.02 0.42 -0.75 4.76 4.46 1my6B1 ASN 181 HB2 0.13 -0.00 0.15 -0.04 2.88 3.12 1my6B1 ASN 181 HB3 -0.00 0.12 0.19 -0.04 2.79 3.06 1my6B1 ASN 181 HD21 0.20 0.41 0.19 -0.04 7.03 7.79 1my6B1 ASN 181 HD22 0.19 -0.03 -0.18 -0.04 7.74 7.68 1my6B1 PHE 182 H -0.05 0.50 -0.23 -0.55 8.34 8.01 1my6B1 PHE 182 HA -0.09 0.00 0.42 -0.75 4.62 4.20 1my6B1 PHE 182 HB2 -0.36 0.03 0.10 -0.04 3.15 2.88 1my6B1 PHE 182 HB3 -0.24 0.16 0.21 -0.04 3.06 3.14 1my6B1 PHE 182 HD2 0.01 0.02 -0.07 -0.04 7.28 7.19 1my6B1 PHE 182 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 1my6B1 PHE 182 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1my6B1 LEU 183 H 0.16 0.53 -0.05 -0.55 8.37 8.46 1my6B1 LEU 183 HA -0.07 -0.02 0.49 -0.75 4.35 3.98 1my6B1 LEU 183 HB2 0.09 0.09 0.14 -0.04 1.64 1.93 1my6B1 LEU 183 HB3 0.15 -0.06 0.03 -0.04 1.64 1.73 1my6B1 LEU 183 HG 0.33 0.10 0.06 -0.04 1.64 2.09 1my6B1 LEU 183 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 1my6B1 LEU 183 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.96 1my6B1 ASN 184 H 0.03 0.56 -0.20 -0.55 8.53 8.37 1my6B1 ASN 184 HA 0.07 0.04 0.62 -0.75 4.76 4.74 1my6B1 ASN 184 HB2 0.05 0.11 0.14 -0.04 2.88 3.13 1my6B1 ASN 184 HB3 0.05 -0.05 0.05 -0.04 2.79 2.80 1my6B1 ASN 184 HD21 0.04 -0.09 -0.03 -0.04 7.03 6.91 1my6B1 ASN 184 HD22 0.04 0.00 -0.09 -0.04 7.74 7.66 1my6B1 GLN 185 H -0.03 0.40 -0.01 -0.55 8.47 8.28 1my6B1 GLN 185 HA 0.02 0.28 0.88 -0.75 4.36 4.78 1my6B1 GLN 185 HB2 0.09 0.22 0.05 -0.04 2.15 2.47 1my6B1 GLN 185 HB3 0.21 -0.13 0.13 -0.04 2.02 2.19 1my6B1 GLN 185 HG2 0.09 0.05 -0.28 -0.04 2.40 2.22 1my6B1 GLN 185 HG3 0.08 -0.04 -0.09 -0.04 2.39 2.29 1my6B1 GLN 185 HE21 0.05 0.01 -0.09 -0.04 6.97 6.90 1my6B1 GLN 185 HE22 0.11 0.04 -0.19 -0.04 7.69 7.61 1my6B1 LEU 186 H -0.21 0.33 0.19 -0.55 8.37 8.14 1my6B1 LEU 186 HA -0.26 0.26 1.21 -0.75 4.35 4.81 1my6B1 LEU 186 HB2 -0.24 0.01 0.19 -0.04 1.64 1.56 1my6B1 LEU 186 HB3 -0.20 -0.08 0.09 -0.04 1.64 1.41 1my6B1 LEU 186 HG 0.02 0.12 -0.21 -0.04 1.64 1.53 1my6B1 LEU 186 HD13 0.15 -0.03 -0.15 -0.04 0.93 0.86 1my6B1 LEU 186 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1my6B1 VAL 187 H -0.60 0.36 0.27 -0.55 8.24 7.72 1my6B1 VAL 187 HA -0.90 0.26 0.39 -0.75 4.13 3.13 1my6B1 VAL 187 HB -1.14 -0.00 0.06 -0.04 2.12 1.00 1my6B1 VAL 187 HG13 -0.40 0.02 0.12 -0.04 0.97 0.67 1my6B1 VAL 187 HG23 -1.34 -0.03 -0.13 -0.04 0.95 -0.60 1my6B1 ASN 188 H -0.48 0.45 0.20 -0.55 8.53 8.16 1my6B1 ASN 188 HA -0.28 0.15 0.77 -0.75 4.76 4.64 1my6B1 ASN 188 HB2 -0.21 0.10 -0.48 -0.04 2.88 2.25 1my6B1 ASN 188 HB3 -0.14 0.06 0.13 -0.04 2.79 2.79 1my6B1 ASN 188 HD21 -0.04 -0.12 0.02 -0.04 7.03 6.85 1my6B1 ASN 188 HD22 -0.12 0.43 0.02 -0.04 7.74 8.02 1my6B1 TRP 189 H -0.28 0.39 0.05 -0.55 7.97 7.58 1my6B1 TRP 189 HA -0.05 0.05 0.38 -0.75 4.62 4.25 1my6B1 TRP 189 HB2 -0.09 0.09 0.03 -0.04 3.23 3.21 1my6B1 TRP 189 HB3 -0.09 -0.13 0.05 -0.04 3.23 3.01 1my6B1 TRP 189 HD1 -0.13 0.22 -0.21 -0.04 7.22 7.05 1my6B1 TRP 189 HE1 -0.15 0.40 -0.26 -0.04 10.20 10.15 1my6B1 TRP 189 HE3 -0.10 -0.09 0.01 -0.04 7.59 7.36 1my6B1 TRP 189 HZ2 0.24 0.06 -0.03 -0.04 7.44 7.67 1my6B1 TRP 189 HZ3 -0.21 -0.02 -0.08 -0.04 7.13 6.78 1my6B1 TRP 189 HH2 -0.17 -0.02 -0.07 -0.04 7.19 6.89 1my6B1 ASP 190 H 0.08 0.18 -0.22 -0.55 8.40 7.89 1my6B1 ASP 190 HA 0.09 0.01 0.45 -0.75 4.63 4.43 1my6B1 ASP 190 HB2 0.04 0.07 0.04 -0.04 2.71 2.82 1my6B1 ASP 190 HB3 0.06 0.03 -0.04 -0.04 2.70 2.71 1my6B1 PHE 191 H 0.14 0.27 -0.20 -0.55 8.34 8.00 1my6B1 PHE 191 HA -0.02 0.03 0.56 -0.75 4.62 4.43 1my6B1 PHE 191 HB2 -0.10 0.13 0.18 -0.04 3.15 3.31 1my6B1 PHE 191 HB3 -0.14 0.12 0.19 -0.04 3.06 3.19 1my6B1 PHE 191 HD2 -0.18 -0.04 -0.03 -0.04 7.28 6.99 1my6B1 PHE 191 HE2 -0.86 -0.02 -0.05 -0.04 7.38 6.41 1my6B1 PHE 191 HZ -0.48 -0.06 -0.04 -0.04 7.32 6.70 1my6B1 VAL 192 H 0.09 0.31 -0.09 -0.55 8.24 8.01 1my6B1 VAL 192 HA -0.07 0.28 0.47 -0.75 4.13 4.05 1my6B1 VAL 192 HB 0.33 0.07 0.16 -0.04 2.12 2.64 1my6B1 VAL 192 HG13 0.23 -0.04 -0.13 -0.04 0.97 0.99 1my6B1 VAL 192 HG23 -0.02 0.08 0.03 -0.04 0.95 1.00 1my6B1 ALA 193 H 0.10 0.52 -0.15 -0.55 8.40 8.32 1my6B1 ALA 193 HA 0.04 -0.07 0.41 -0.75 4.34 3.96 1my6B1 ALA 193 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1my6B1 LYS 194 H 0.02 0.53 -0.15 -0.55 8.42 8.26 1my6B1 LYS 194 HA 0.02 -0.03 0.49 -0.75 4.32 4.05 1my6B1 LYS 194 HB2 0.06 0.03 0.17 -0.04 1.87 2.09 1my6B1 LYS 194 HB3 -0.02 0.17 0.22 -0.04 1.79 2.12 1my6B1 LYS 194 HG2 0.04 0.00 -0.13 -0.04 1.46 1.33 1my6B1 LYS 194 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 1my6B1 LYS 194 HD2 0.10 -0.02 0.01 -0.04 1.69 1.74 1my6B1 LYS 194 HD3 0.18 0.04 0.01 -0.04 1.68 1.86 1my6B1 LYS 194 HE2 0.10 -0.00 -0.02 -0.04 2.99 3.02 1my6B1 LYS 194 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 1my6B1 ASN 195 H -0.18 0.71 -0.04 -0.55 8.53 8.47 1my6B1 ASN 195 HA -0.04 -0.02 0.33 -0.75 4.76 4.28 1my6B1 ASN 195 HB2 -0.11 0.07 0.22 -0.04 2.88 3.02 1my6B1 ASN 195 HB3 0.03 0.07 0.09 -0.04 2.79 2.94 1my6B1 ASN 195 HD21 -2.60 -0.11 -0.11 -0.04 7.03 4.16 1my6B1 ASN 195 HD22 -0.52 0.30 0.01 -0.04 7.74 7.50 1my6B1 LEU 196 H 0.00 0.48 -0.19 -0.55 8.37 8.11 1my6B1 LEU 196 HA 0.04 0.04 0.44 -0.75 4.35 4.11 1my6B1 LEU 196 HB2 0.05 0.02 0.05 -0.04 1.64 1.71 1my6B1 LEU 196 HB3 0.03 0.03 0.11 -0.04 1.64 1.77 1my6B1 LEU 196 HG 0.02 0.01 -0.24 -0.04 1.64 1.38 1my6B1 LEU 196 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1my6B1 LEU 196 HD23 0.02 -0.04 -0.17 -0.04 0.89 0.66 1my6B1 ALA 197 H 0.01 0.58 -0.10 -0.55 8.40 8.34 1my6B1 ALA 197 HA 0.02 -0.03 0.39 -0.75 4.34 3.96 1my6B1 ALA 197 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 1my6B1 ALA 198 H 0.02 0.42 -0.44 -0.55 8.40 7.85 1my6B1 ALA 198 HA 0.03 0.07 0.44 -0.75 4.34 4.11 1my6B1 ALA 198 HB3 0.04 0.00 0.04 -0.04 1.41 1.46