============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 10 0.900 24.389 -1.972 0.418 -99.200 -91.000 PHE 19 1.000 6.312 -6.957 2.613 -99.200 -91.000 TYR 20 0.840 -0.385 -11.525 6.937 -99.200 -91.000 TYR 26 0.840 11.391 -3.668 8.951 -99.200 -91.000 PHE 29 1.000 9.235 -2.538 3.893 -99.200 -91.000 PHE 32 1.000 -5.531 -4.043 8.521 -99.200 -91.000 TRP 35 1.040 2.564 3.817 9.425 -99.200 -91.000 TRP6 35 1.020 4.134 5.181 10.538 -99.200 -91.000 TRP 44 1.040 -8.084 9.538 1.991 -99.200 -91.000 TRP6 44 1.020 -10.332 9.005 1.514 -99.200 -91.000 HIS 49 0.900 -9.677 3.494 7.192 -99.200 -91.000 TYR 50 0.840 -7.631 7.314 -2.282 -99.200 -91.000 PHE 51 1.000 -7.835 -1.402 -3.329 -99.200 -91.000 PHE 56 1.000 -17.778 -0.311 -1.717 -99.200 -91.000 TYR 61 0.840 -20.880 1.837 2.250 -99.200 -91.000 TRP 89 1.040 -11.546 -2.394 -7.291 -99.200 -91.000 TRP6 89 1.020 -11.048 -0.140 -6.805 -99.200 -91.000 PHE 105 1.000 5.799 3.311 0.858 -99.200 -91.000 HIS 108 0.900 3.395 9.374 7.397 -99.200 -91.000 HIS 126 0.900 1.844 -16.664 3.877 -99.200 -91.000 TYR 132 0.840 -8.970 -7.900 -4.031 -99.200 -91.000 TRP 133 1.040 -4.470 -5.406 -2.507 -99.200 -91.000 TRP6 133 1.020 -3.540 -4.814 -4.596 -99.200 -91.000 HIS 138 0.900 -4.512 -19.785 -2.516 -99.200 -91.000 TYR 147 0.840 5.202 -5.506 -11.256 -99.200 -91.000 HIS 163 0.900 21.028 14.748 -6.036 -99.200 -91.000 HIS 164 0.900 21.250 16.731 -13.273 -99.200 -91.000 HIS 165 0.900 12.983 16.802 -11.273 -99.200 -91.000 HIS 166 0.900 19.697 20.874 -8.433 -99.200 -91.000 HIS 167 0.900 10.511 24.255 -5.973 -99.200 -91.000 HIS 168 0.900 13.527 22.307 -0.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3wA13 MET 1 HA 0.03 0.03 0.20 -0.75 4.52 4.03 2b3wA13 MET 1 HB2 0.04 -0.11 -0.03 -0.04 2.15 2.01 2b3wA13 MET 1 HB3 0.05 0.07 -0.09 -0.04 2.03 2.02 2b3wA13 MET 1 HG2 0.03 0.01 -0.00 -0.04 2.63 2.62 2b3wA13 MET 1 HG3 0.03 0.03 0.03 -0.04 2.56 2.60 2b3wA13 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 2b3wA13 PRO 2 HA 0.04 0.02 0.43 -0.51 4.44 4.41 2b3wA13 PRO 2 HB2 0.03 0.04 0.24 -0.04 2.28 2.56 2b3wA13 PRO 2 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2b3wA13 PRO 2 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2b3wA13 PRO 2 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2b3wA13 PRO 2 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 2b3wA13 PRO 2 HD3 0.03 0.13 0.16 -0.04 3.65 3.93 2b3wA13 VAL 3 H 0.07 0.19 0.38 -0.55 8.24 8.34 2b3wA13 VAL 3 HA 0.17 0.05 0.38 -0.75 4.13 3.98 2b3wA13 VAL 3 HB 0.27 0.32 0.20 -0.04 2.12 2.87 2b3wA13 VAL 3 HG13 0.08 -0.04 -0.46 -0.04 0.97 0.50 2b3wA13 VAL 3 HG23 0.14 -0.01 -0.08 -0.04 0.95 0.97 2b3wA13 ARG 4 H 0.07 0.57 0.23 -0.55 8.46 8.77 2b3wA13 ARG 4 HA 0.05 0.07 0.39 -0.75 4.34 4.10 2b3wA13 ARG 4 HB2 0.08 0.16 0.07 -0.04 1.90 2.17 2b3wA13 ARG 4 HB3 0.05 -0.04 0.16 -0.04 1.80 1.93 2b3wA13 ARG 4 HG2 0.04 0.03 0.04 -0.04 1.67 1.74 2b3wA13 ARG 4 HG3 0.05 -0.04 -0.02 -0.04 1.67 1.62 2b3wA13 ARG 4 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2b3wA13 ARG 4 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2b3wA13 ALA 5 H 0.05 0.17 -0.01 -0.55 8.40 8.07 2b3wA13 ALA 5 HA 0.08 0.19 0.49 -0.75 4.34 4.34 2b3wA13 ALA 5 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 2b3wA13 GLN 6 H 0.08 0.44 0.02 -0.55 8.47 8.46 2b3wA13 GLN 6 HA 0.03 0.11 0.80 -0.75 4.36 4.55 2b3wA13 GLN 6 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 2b3wA13 GLN 6 HB3 0.00 0.02 -0.10 -0.04 2.02 1.90 2b3wA13 GLN 6 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 2b3wA13 GLN 6 HG3 0.01 0.02 -0.02 -0.04 2.39 2.37 2b3wA13 GLN 6 HE21 0.03 -0.07 -0.27 -0.04 6.97 6.62 2b3wA13 GLN 6 HE22 0.03 0.13 -0.36 -0.04 7.69 7.44 2b3wA13 ARG 7 H 0.03 0.15 0.10 -0.55 8.46 8.19 2b3wA13 ARG 7 HA 0.06 0.17 0.78 -0.75 4.34 4.60 2b3wA13 ARG 7 HB2 0.03 -0.03 0.07 -0.04 1.90 1.93 2b3wA13 ARG 7 HB3 0.03 0.02 -0.17 -0.04 1.80 1.64 2b3wA13 ARG 7 HG2 0.03 0.07 -0.03 -0.04 1.67 1.70 2b3wA13 ARG 7 HG3 0.03 0.00 -0.18 -0.04 1.67 1.48 2b3wA13 ARG 7 HD2 0.00 0.03 -0.05 -0.04 3.22 3.15 2b3wA13 ARG 7 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2b3wA13 ILE 8 H 0.06 0.21 0.09 -0.55 8.25 8.06 2b3wA13 ILE 8 HA 0.02 0.05 0.72 -0.75 4.18 4.23 2b3wA13 ILE 8 HB 0.04 0.03 0.04 -0.04 1.89 1.95 2b3wA13 ILE 8 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 2b3wA13 ILE 8 HG13 0.02 0.01 -0.02 -0.04 1.21 1.18 2b3wA13 ILE 8 HG23 0.03 0.03 -0.26 -0.04 0.93 0.69 2b3wA13 ILE 8 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 2b3wA13 GLN 9 H 0.04 0.13 0.07 -0.55 8.47 8.16 2b3wA13 GLN 9 HA 0.09 0.04 0.40 -0.75 4.36 4.13 2b3wA13 GLN 9 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 2b3wA13 GLN 9 HB3 0.05 -0.01 0.24 -0.04 2.02 2.25 2b3wA13 GLN 9 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 2b3wA13 GLN 9 HG3 0.09 0.02 -0.06 -0.04 2.39 2.40 2b3wA13 GLN 9 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 2b3wA13 GLN 9 HE22 0.07 -0.00 -0.01 -0.04 7.69 7.71 2b3wA13 HIS 10 H 0.04 0.34 0.31 -0.55 8.41 8.55 2b3wA13 HIS 10 HA 0.01 0.10 0.44 -0.75 4.63 4.41 2b3wA13 HIS 10 HB2 0.00 0.21 -0.02 -0.04 3.26 3.42 2b3wA13 HIS 10 HB3 0.00 -0.10 0.09 -0.04 3.20 3.14 2b3wA13 HIS 10 HD2 0.00 -0.08 -0.12 -0.04 6.97 6.73 2b3wA13 HIS 10 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2b3wA13 VAL 11 H 0.02 0.30 0.06 -0.55 8.24 8.07 2b3wA13 VAL 11 HA 0.03 0.12 0.49 -0.75 4.13 4.02 2b3wA13 VAL 11 HB 0.01 -0.10 0.13 -0.04 2.12 2.12 2b3wA13 VAL 11 HG13 -0.00 0.04 0.04 -0.04 0.97 1.01 2b3wA13 VAL 11 HG23 0.01 0.05 -0.28 -0.04 0.95 0.69 2b3wA13 MET 12 H 0.11 0.05 -0.78 -0.55 8.47 7.30 2b3wA13 MET 12 HA 0.05 0.02 0.28 -0.75 4.52 4.12 2b3wA13 MET 12 HB2 0.02 0.09 0.16 -0.04 2.15 2.39 2b3wA13 MET 12 HB3 0.02 -0.00 0.10 -0.04 2.03 2.11 2b3wA13 MET 12 HG2 0.02 -0.00 -0.03 -0.04 2.63 2.57 2b3wA13 MET 12 HG3 0.04 0.09 -0.32 -0.04 2.56 2.32 2b3wA13 MET 12 HE3 0.01 0.01 -0.08 -0.04 2.10 2.01 2b3wA13 GLN 13 H 0.02 0.31 0.31 -0.55 8.47 8.56 2b3wA13 GLN 13 HA 0.02 0.06 0.36 -0.75 4.36 4.05 2b3wA13 GLN 13 HB2 0.02 -0.04 0.08 -0.04 2.15 2.16 2b3wA13 GLN 13 HB3 0.02 0.26 -0.02 -0.04 2.02 2.24 2b3wA13 GLN 13 HG2 0.01 -0.05 -0.21 -0.04 2.40 2.11 2b3wA13 GLN 13 HG3 0.01 -0.00 -0.22 -0.04 2.39 2.14 2b3wA13 GLN 13 HE21 0.01 -0.01 -0.11 -0.04 6.97 6.81 2b3wA13 GLN 13 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2b3wA13 ASP 14 H 0.01 0.23 0.09 -0.55 8.40 8.18 2b3wA13 ASP 14 HA 0.01 0.03 0.30 -0.75 4.63 4.22 2b3wA13 ASP 14 HB2 0.01 0.21 -0.14 -0.04 2.71 2.75 2b3wA13 ASP 14 HB3 0.00 -0.03 0.18 -0.04 2.70 2.81 2b3wA13 THR 15 H 0.01 0.02 -0.73 -0.55 8.28 7.04 2b3wA13 THR 15 HA 0.00 0.08 0.59 -0.75 4.39 4.31 2b3wA13 THR 15 HB 0.01 0.03 0.13 -0.04 4.32 4.45 2b3wA13 THR 15 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 2b3wA13 ILE 16 H -0.00 0.22 0.21 -0.55 8.25 8.13 2b3wA13 ILE 16 HA 0.00 0.11 0.96 -0.75 4.18 4.51 2b3wA13 ILE 16 HB -0.01 -0.03 0.16 -0.04 1.89 1.96 2b3wA13 ILE 16 HG12 0.00 -0.03 -0.09 -0.04 1.49 1.33 2b3wA13 ILE 16 HG13 -0.00 0.15 -0.04 -0.04 1.21 1.28 2b3wA13 ILE 16 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 2b3wA13 ILE 16 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2b3wA13 ILE 17 H 0.02 0.65 0.21 -0.55 8.25 8.57 2b3wA13 ILE 17 HA 0.02 0.08 0.64 -0.75 4.18 4.18 2b3wA13 ILE 17 HB 0.07 0.00 0.13 -0.04 1.89 2.06 2b3wA13 ILE 17 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.32 2b3wA13 ILE 17 HG13 0.01 0.05 -0.16 -0.04 1.21 1.06 2b3wA13 ILE 17 HG23 0.11 -0.01 -0.17 -0.04 0.93 0.82 2b3wA13 ILE 17 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 2b3wA13 ASN 18 H -0.00 0.24 0.15 -0.55 8.53 8.38 2b3wA13 ASN 18 HA -0.24 0.29 0.92 -0.75 4.76 4.98 2b3wA13 ASN 18 HB2 -0.04 0.03 0.16 -0.04 2.88 2.98 2b3wA13 ASN 18 HB3 -0.07 -0.08 -0.08 -0.04 2.79 2.51 2b3wA13 ASN 18 HD21 -0.09 0.00 -0.11 -0.04 7.03 6.79 2b3wA13 ASN 18 HD22 -0.14 -0.05 -0.11 -0.04 7.74 7.41 2b3wA13 PHE 19 H -0.75 0.78 0.32 -0.55 8.34 8.14 2b3wA13 PHE 19 HA 0.11 0.17 0.89 -0.75 4.62 5.03 2b3wA13 PHE 19 HB2 0.11 -0.04 -0.05 -0.04 3.15 3.13 2b3wA13 PHE 19 HB3 0.02 0.07 -0.08 -0.04 3.06 3.02 2b3wA13 PHE 19 HD2 -0.00 -0.06 -0.14 -0.04 7.28 7.03 2b3wA13 PHE 19 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 2b3wA13 PHE 19 HZ 0.10 0.00 -0.15 -0.04 7.32 7.23 2b3wA13 TYR 20 H 0.28 0.32 0.05 -0.55 8.29 8.39 2b3wA13 TYR 20 HA 0.19 -0.00 0.35 -0.75 4.56 4.34 2b3wA13 TYR 20 HB2 0.10 -0.25 0.02 -0.04 3.06 2.88 2b3wA13 TYR 20 HB3 0.12 0.09 0.18 -0.04 2.98 3.32 2b3wA13 TYR 20 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 2b3wA13 TYR 20 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2b3wA13 SER 21 H -0.02 0.13 -0.14 -0.55 8.46 7.88 2b3wA13 SER 21 HA -0.12 -0.02 0.38 -0.75 4.49 3.97 2b3wA13 SER 21 HB2 0.11 -0.02 -0.18 -0.04 3.95 3.82 2b3wA13 SER 21 HB3 0.06 -0.02 -0.02 -0.04 3.93 3.91 2b3wA13 THR 22 H -0.03 0.13 0.09 -0.55 8.28 7.92 2b3wA13 THR 22 HA 0.10 0.16 0.52 -0.75 4.39 4.42 2b3wA13 THR 22 HB 0.12 0.11 -0.23 -0.04 4.32 4.28 2b3wA13 THR 22 HG23 0.16 0.04 -0.26 -0.04 1.22 1.12 2b3wA13 SER 23 H 0.05 0.04 0.02 -0.55 8.46 8.03 2b3wA13 SER 23 HA 0.04 0.07 0.35 -0.75 4.49 4.20 2b3wA13 SER 23 HB2 0.08 -0.09 0.19 -0.04 3.95 4.09 2b3wA13 SER 23 HB3 0.05 0.10 0.08 -0.04 3.93 4.12 2b3wA13 ASP 24 H 0.08 -0.07 0.36 -0.55 8.40 8.22 2b3wA13 ASP 24 HA 0.00 0.07 0.24 -0.75 4.63 4.19 2b3wA13 ASP 24 HB2 -0.04 0.21 -0.13 -0.04 2.71 2.71 2b3wA13 ASP 24 HB3 -0.02 -0.04 -0.09 -0.04 2.70 2.51 2b3wA13 ASP 25 H 0.14 -0.02 0.20 -0.55 8.40 8.17 2b3wA13 ASP 25 HA 0.22 0.33 0.99 -0.75 4.63 5.42 2b3wA13 ASP 25 HB2 0.16 0.24 0.17 -0.04 2.71 3.23 2b3wA13 ASP 25 HB3 0.11 0.09 -0.05 -0.04 2.70 2.80 2b3wA13 TYR 26 H 0.24 0.14 0.23 -0.55 8.29 8.35 2b3wA13 TYR 26 HA 0.08 0.23 0.50 -0.75 4.56 4.62 2b3wA13 TYR 26 HB2 0.07 0.07 0.16 -0.04 3.06 3.32 2b3wA13 TYR 26 HB3 0.09 -0.02 0.08 -0.04 2.98 3.09 2b3wA13 TYR 26 HD2 0.08 0.02 0.03 -0.04 7.15 7.24 2b3wA13 TYR 26 HE2 0.02 0.04 0.02 -0.04 6.85 6.90 2b3wA13 GLY 27 H 0.17 -0.02 -0.22 -0.55 8.43 7.81 2b3wA13 GLY 27 HA2 0.14 0.09 0.49 -0.51 4.01 4.22 2b3wA13 GLY 27 HA3 0.12 0.13 0.59 -0.51 4.01 4.34 2b3wA13 ASP 28 H -0.03 0.22 -0.77 -0.55 8.40 7.26 2b3wA13 ASP 28 HA -0.05 0.01 0.23 -0.75 4.63 4.06 2b3wA13 ASP 28 HB2 -0.29 0.12 0.03 -0.04 2.71 2.53 2b3wA13 ASP 28 HB3 -0.50 0.03 -0.03 -0.04 2.70 2.15 2b3wA13 PHE 29 H -0.14 0.18 -0.53 -0.55 8.34 7.29 2b3wA13 PHE 29 HA -0.26 0.10 0.37 -0.75 4.62 4.07 2b3wA13 PHE 29 HB2 -0.88 -0.02 -0.00 -0.04 3.15 2.20 2b3wA13 PHE 29 HB3 -1.92 -0.05 -0.05 -0.04 3.06 0.99 2b3wA13 PHE 29 HD2 -0.55 0.06 0.02 -0.04 7.28 6.77 2b3wA13 PHE 29 HE2 -0.52 0.03 -0.01 -0.04 7.38 6.83 2b3wA13 PHE 29 HZ -0.22 0.25 -0.12 -0.04 7.32 7.18 2b3wA13 SER 30 H 0.05 0.46 -0.28 -0.55 8.46 8.14 2b3wA13 SER 30 HA 0.32 0.06 0.59 -0.75 4.49 4.71 2b3wA13 SER 30 HB2 0.27 -0.04 -0.04 -0.04 3.95 4.11 2b3wA13 SER 30 HB3 0.14 0.16 -0.02 -0.04 3.93 4.16 2b3wA13 ASN 31 H 0.12 0.11 0.15 -0.55 8.53 8.36 2b3wA13 ASN 31 HA -0.05 0.22 0.30 -0.75 4.76 4.48 2b3wA13 ASN 31 HB2 -0.15 0.03 0.16 -0.04 2.88 2.88 2b3wA13 ASN 31 HB3 -0.03 -0.04 0.01 -0.04 2.79 2.69 2b3wA13 ASN 31 HD21 -0.28 -0.02 -0.08 -0.04 7.03 6.60 2b3wA13 ASN 31 HD22 -0.35 0.02 -0.09 -0.04 7.74 7.29 2b3wA13 PHE 32 H 0.21 0.00 -0.38 -0.55 8.34 7.62 2b3wA13 PHE 32 HA 0.00 0.04 0.18 -0.75 4.62 4.09 2b3wA13 PHE 32 HB2 0.02 -0.05 0.02 -0.04 3.15 3.11 2b3wA13 PHE 32 HB3 -0.00 -0.02 -0.05 -0.04 3.06 2.95 2b3wA13 PHE 32 HD2 -0.00 -0.02 -0.02 -0.04 7.28 7.19 2b3wA13 PHE 32 HE2 -0.01 0.03 -0.10 -0.04 7.38 7.26 2b3wA13 PHE 32 HZ 0.00 -0.09 0.01 -0.04 7.32 7.20 2b3wA13 ALA 33 H 0.07 0.36 -1.06 -0.55 8.40 7.22 2b3wA13 ALA 33 HA 0.09 -0.03 0.47 -0.75 4.34 4.12 2b3wA13 ALA 33 HB3 0.18 0.06 -0.02 -0.04 1.41 1.59 2b3wA13 ALA 34 H -0.08 0.16 0.10 -0.55 8.40 8.03 2b3wA13 ALA 34 HA -0.06 0.04 0.15 -0.75 4.34 3.71 2b3wA13 ALA 34 HB3 -0.17 0.02 0.16 -0.04 1.41 1.38 2b3wA13 TRP 35 H 0.24 0.76 0.18 -0.55 7.97 8.60 2b3wA13 TRP 35 HA -0.12 0.19 0.86 -0.75 4.62 4.79 2b3wA13 TRP 35 HB2 -0.21 0.00 0.10 -0.04 3.23 3.07 2b3wA13 TRP 35 HB3 -0.40 0.07 -0.02 -0.04 3.23 2.85 2b3wA13 TRP 35 HD1 -0.17 -0.06 -0.39 -0.04 7.22 6.57 2b3wA13 TRP 35 HE1 -0.13 -0.08 -0.19 -0.04 10.20 9.75 2b3wA13 TRP 35 HE3 -0.91 0.04 0.02 -0.04 7.59 6.70 2b3wA13 TRP 35 HZ2 -0.10 0.05 -0.02 -0.04 7.44 7.33 2b3wA13 TRP 35 HZ3 -0.21 -0.02 0.02 -0.04 7.13 6.87 2b3wA13 TRP 35 HH2 -0.10 0.08 0.05 -0.04 7.19 7.19 2b3wA13 PRO 36 HA 0.11 0.11 0.40 -0.51 4.44 4.55 2b3wA13 PRO 36 HB2 0.09 0.00 -0.09 -0.04 2.28 2.24 2b3wA13 PRO 36 HB3 0.03 0.02 -0.01 -0.04 2.02 2.01 2b3wA13 PRO 36 HG2 0.22 0.01 0.10 -0.04 2.03 2.32 2b3wA13 PRO 36 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2b3wA13 PRO 36 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 2b3wA13 PRO 36 HD3 -0.08 0.23 0.17 -0.04 3.65 3.92 2b3wA13 ILE 37 H 0.17 0.64 0.41 -0.55 8.25 8.92 2b3wA13 ILE 37 HA 0.08 0.21 0.91 -0.75 4.18 4.63 2b3wA13 ILE 37 HB 0.01 -0.01 -0.13 -0.04 1.89 1.71 2b3wA13 ILE 37 HG12 0.19 0.18 0.19 -0.04 1.49 2.00 2b3wA13 ILE 37 HG13 0.23 -0.11 0.06 -0.04 1.21 1.35 2b3wA13 ILE 37 HG23 0.03 0.08 -0.10 -0.04 0.93 0.89 2b3wA13 ILE 37 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 2b3wA13 LYS 38 H 0.00 0.25 0.07 -0.55 8.42 8.18 2b3wA13 LYS 38 HA 0.08 0.27 0.84 -0.75 4.32 4.76 2b3wA13 LYS 38 HB2 -0.02 0.02 -0.03 -0.04 1.87 1.81 2b3wA13 LYS 38 HB3 -0.02 0.01 0.16 -0.04 1.79 1.90 2b3wA13 LYS 38 HG2 -0.02 0.01 -0.10 -0.04 1.46 1.32 2b3wA13 LYS 38 HG3 0.01 -0.10 -0.28 -0.04 1.46 1.05 2b3wA13 LYS 38 HD2 -0.00 0.10 -0.57 -0.04 1.69 1.17 2b3wA13 LYS 38 HD3 -0.02 -0.00 -0.21 -0.04 1.68 1.40 2b3wA13 LYS 38 HE2 -0.01 -0.08 -0.46 -0.04 2.99 2.40 2b3wA13 LYS 38 HE3 -0.04 0.02 -0.27 -0.04 2.99 2.66 2b3wA13 VAL 39 H 0.32 0.83 0.27 -0.55 8.24 9.10 2b3wA13 VAL 39 HA -0.02 0.17 0.98 -0.75 4.13 4.50 2b3wA13 VAL 39 HB -0.38 0.03 0.03 -0.04 2.12 1.76 2b3wA13 VAL 39 HG13 -0.65 0.01 -0.09 -0.04 0.97 0.20 2b3wA13 VAL 39 HG23 -0.24 0.02 -0.27 -0.04 0.95 0.42 2b3wA13 ASP 40 H 0.03 0.24 0.12 -0.55 8.40 8.24 2b3wA13 ASP 40 HA 0.08 0.05 0.31 -0.75 4.63 4.31 2b3wA13 ASP 40 HB2 0.31 0.18 -0.16 -0.04 2.71 3.01 2b3wA13 ASP 40 HB3 0.17 0.01 0.14 -0.04 2.70 2.99 2b3wA13 GLY 41 H 0.10 0.01 -0.95 -0.55 8.43 7.04 2b3wA13 GLY 41 HA2 0.03 -0.01 0.16 -0.51 4.01 3.68 2b3wA13 GLY 41 HA3 0.04 0.22 0.84 -0.51 4.01 4.60 2b3wA13 LYS 42 H 0.15 0.47 -0.09 -0.55 8.42 8.40 2b3wA13 LYS 42 HA -0.13 0.20 0.94 -0.75 4.32 4.57 2b3wA13 LYS 42 HB2 -0.15 0.05 -0.03 -0.04 1.87 1.70 2b3wA13 LYS 42 HB3 -0.63 0.06 -0.03 -0.04 1.79 1.14 2b3wA13 LYS 42 HG2 -0.15 0.04 -0.05 -0.04 1.46 1.25 2b3wA13 LYS 42 HG3 -0.03 -0.02 -0.34 -0.04 1.46 1.03 2b3wA13 LYS 42 HD2 -0.07 -0.01 -0.10 -0.04 1.69 1.47 2b3wA13 LYS 42 HD3 -0.35 0.03 -0.06 -0.04 1.68 1.26 2b3wA13 LYS 42 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.81 2b3wA13 LYS 42 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.84 2b3wA13 THR 43 H -0.27 0.17 0.12 -0.55 8.28 7.75 2b3wA13 THR 43 HA -0.03 0.29 0.89 -0.75 4.39 4.79 2b3wA13 THR 43 HB -0.14 0.00 0.11 -0.04 4.32 4.25 2b3wA13 THR 43 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.92 2b3wA13 TRP 44 H 0.25 0.82 0.39 -0.55 7.97 8.88 2b3wA13 TRP 44 HA -0.01 0.30 0.92 -0.75 4.62 5.08 2b3wA13 TRP 44 HB2 0.06 -0.08 0.13 -0.04 3.23 3.30 2b3wA13 TRP 44 HB3 0.16 -0.00 -0.04 -0.04 3.23 3.30 2b3wA13 TRP 44 HD1 -0.06 0.05 0.06 -0.04 7.22 7.23 2b3wA13 TRP 44 HE1 0.02 0.30 0.05 -0.04 10.20 10.53 2b3wA13 TRP 44 HE3 0.17 0.02 -0.31 -0.04 7.59 7.42 2b3wA13 TRP 44 HZ2 0.22 -0.01 -0.11 -0.04 7.44 7.50 2b3wA13 TRP 44 HZ3 0.09 0.10 -0.13 -0.04 7.13 7.14 2b3wA13 TRP 44 HH2 0.10 -0.03 -0.14 -0.04 7.19 7.08 2b3wA13 PRO 45 HA 0.05 0.05 0.25 -0.51 4.44 4.28 2b3wA13 PRO 45 HB2 -0.07 0.06 0.23 -0.04 2.28 2.45 2b3wA13 PRO 45 HB3 -0.07 0.00 0.11 -0.04 2.02 2.02 2b3wA13 PRO 45 HG2 -0.46 0.20 0.06 -0.04 2.03 1.79 2b3wA13 PRO 45 HG3 -0.17 0.02 0.03 -0.04 2.03 1.86 2b3wA13 PRO 45 HD2 -0.32 0.10 0.10 -0.04 3.68 3.52 2b3wA13 PRO 45 HD3 -0.13 0.27 0.29 -0.04 3.65 4.04 2b3wA13 THR 46 H 0.23 0.50 -0.52 -0.55 8.28 7.94 2b3wA13 THR 46 HA 0.09 0.28 0.28 -0.75 4.39 4.29 2b3wA13 THR 46 HB 0.00 0.29 0.24 -0.04 4.32 4.81 2b3wA13 THR 46 HG23 -0.08 -0.10 -0.18 -0.04 1.22 0.82 2b3wA13 SER 47 H 0.02 0.38 0.14 -0.55 8.46 8.46 2b3wA13 SER 47 HA 0.07 0.09 0.34 -0.75 4.49 4.23 2b3wA13 SER 47 HB2 -0.05 0.01 0.09 -0.04 3.95 3.96 2b3wA13 SER 47 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.86 2b3wA13 GLU 48 H 0.01 0.18 -0.24 -0.55 8.60 8.00 2b3wA13 GLU 48 HA 0.14 0.02 0.27 -0.75 4.29 3.97 2b3wA13 GLU 48 HB2 -0.15 0.05 -0.03 -0.04 2.09 1.92 2b3wA13 GLU 48 HB3 0.00 0.07 -0.07 -0.04 1.99 1.94 2b3wA13 GLU 48 HG2 0.30 0.01 -0.10 -0.04 2.34 2.51 2b3wA13 GLU 48 HG3 0.17 0.00 -0.07 -0.04 2.34 2.40 2b3wA13 HIS 49 H 0.10 0.24 -0.52 -0.55 8.41 7.69 2b3wA13 HIS 49 HA 0.17 0.07 0.23 -0.75 4.63 4.34 2b3wA13 HIS 49 HB2 0.29 0.07 -0.11 -0.04 3.26 3.48 2b3wA13 HIS 49 HB3 0.43 0.07 -0.09 -0.04 3.20 3.57 2b3wA13 HIS 49 HD2 0.10 0.27 0.06 -0.04 6.97 7.35 2b3wA13 HIS 49 HE1 -0.03 0.15 -0.08 -0.04 7.75 7.75 2b3wA13 TYR 50 H 0.25 0.28 -0.27 -0.55 8.29 8.00 2b3wA13 TYR 50 HA -0.85 0.12 0.45 -0.75 4.56 3.53 2b3wA13 TYR 50 HB2 -0.70 0.03 0.03 -0.04 3.06 2.38 2b3wA13 TYR 50 HB3 -0.22 0.02 0.09 -0.04 2.98 2.84 2b3wA13 TYR 50 HD2 -1.72 0.02 -0.09 -0.04 7.15 5.31 2b3wA13 TYR 50 HE2 -0.22 0.02 -0.08 -0.04 6.85 6.53 2b3wA13 PHE 51 H 0.25 0.72 -0.01 -0.55 8.34 8.74 2b3wA13 PHE 51 HA 0.08 0.02 0.29 -0.75 4.62 4.26 2b3wA13 PHE 51 HB2 0.15 0.01 0.00 -0.04 3.15 3.27 2b3wA13 PHE 51 HB3 0.13 -0.01 0.05 -0.04 3.06 3.19 2b3wA13 PHE 51 HD2 0.25 0.01 -0.18 -0.04 7.28 7.31 2b3wA13 PHE 51 HE2 0.41 0.07 -0.05 -0.04 7.38 7.77 2b3wA13 PHE 51 HZ 0.68 -0.02 -0.06 -0.04 7.32 7.87 2b3wA13 GLN 52 H 0.19 0.67 -0.14 -0.55 8.47 8.65 2b3wA13 GLN 52 HA -0.15 0.02 0.29 -0.75 4.36 3.76 2b3wA13 GLN 52 HB2 0.13 0.00 0.03 -0.04 2.15 2.28 2b3wA13 GLN 52 HB3 0.10 0.08 -0.05 -0.04 2.02 2.11 2b3wA13 GLN 52 HG2 0.11 -0.11 -0.57 -0.04 2.40 1.79 2b3wA13 GLN 52 HG3 0.22 0.02 -0.20 -0.04 2.39 2.39 2b3wA13 GLN 52 HE21 0.04 0.02 -0.08 -0.04 6.97 6.90 2b3wA13 GLN 52 HE22 0.17 -0.03 -0.07 -0.04 7.69 7.72 2b3wA13 ALA 53 H -0.01 0.35 -0.44 -0.55 8.40 7.75 2b3wA13 ALA 53 HA 0.13 -0.00 0.38 -0.75 4.34 4.09 2b3wA13 ALA 53 HB3 0.10 0.01 0.11 -0.04 1.41 1.60 2b3wA13 GLN 54 H -0.34 0.50 -0.28 -0.55 8.47 7.79 2b3wA13 GLN 54 HA -0.19 0.07 0.49 -0.75 4.36 3.98 2b3wA13 GLN 54 HB2 -0.70 0.06 0.07 -0.04 2.15 1.54 2b3wA13 GLN 54 HB3 -0.16 0.02 0.03 -0.04 2.02 1.87 2b3wA13 GLN 54 HG2 -0.09 -0.08 -0.01 -0.04 2.40 2.18 2b3wA13 GLN 54 HG3 0.08 -0.01 0.05 -0.04 2.39 2.47 2b3wA13 GLN 54 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2b3wA13 GLN 54 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 2b3wA13 LYS 55 H -0.64 0.26 -0.52 -0.55 8.42 6.96 2b3wA13 LYS 55 HA -2.62 -0.06 0.39 -0.75 4.32 1.28 2b3wA13 LYS 55 HB2 -1.49 0.07 0.10 -0.04 1.87 0.51 2b3wA13 LYS 55 HB3 -1.32 0.20 0.08 -0.04 1.79 0.70 2b3wA13 LYS 55 HG2 -1.38 -0.03 -0.00 -0.04 1.46 0.00 2b3wA13 LYS 55 HG3 -3.02 -0.11 0.09 -0.04 1.46 -1.62 2b3wA13 LYS 55 HD2 -0.68 -0.05 -0.05 -0.04 1.69 0.86 2b3wA13 LYS 55 HD3 -0.71 0.10 -0.02 -0.04 1.68 1.01 2b3wA13 LYS 55 HE2 -0.43 0.05 0.00 -0.04 2.99 2.57 2b3wA13 LYS 55 HE3 -0.58 -0.10 -0.01 -0.04 2.99 2.26 2b3wA13 PHE 56 H -0.28 0.24 -0.59 -0.55 8.34 7.15 2b3wA13 PHE 56 HA -0.17 0.18 0.70 -0.75 4.62 4.58 2b3wA13 PHE 56 HB2 -0.02 0.12 -0.04 -0.04 3.15 3.17 2b3wA13 PHE 56 HB3 0.01 -0.27 0.12 -0.04 3.06 2.88 2b3wA13 PHE 56 HD2 -0.07 0.08 -0.06 -0.04 7.28 7.19 2b3wA13 PHE 56 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.19 2b3wA13 PHE 56 HZ 0.01 -0.04 0.10 -0.04 7.32 7.35 2b3wA13 LEU 57 H 0.18 0.05 0.16 -0.55 8.37 8.22 2b3wA13 LEU 57 HA 0.05 0.26 0.83 -0.75 4.35 4.74 2b3wA13 LEU 57 HB2 0.05 -0.02 0.09 -0.04 1.64 1.72 2b3wA13 LEU 57 HB3 0.04 -0.02 0.02 -0.04 1.64 1.63 2b3wA13 LEU 57 HG 0.03 0.06 -0.14 -0.04 1.64 1.55 2b3wA13 LEU 57 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.71 2b3wA13 LEU 57 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2b3wA13 ASP 58 H 0.08 0.03 0.14 -0.55 8.40 8.10 2b3wA13 ASP 58 HA 0.04 0.11 0.68 -0.75 4.63 4.70 2b3wA13 ASP 58 HB2 0.01 -0.10 0.08 -0.04 2.71 2.65 2b3wA13 ASP 58 HB3 -0.01 0.10 0.13 -0.04 2.70 2.88 2b3wA13 GLU 59 H 0.05 0.25 0.26 -0.55 8.60 8.62 2b3wA13 GLU 59 HA 0.09 0.17 0.25 -0.75 4.29 4.04 2b3wA13 GLU 59 HB2 0.06 0.12 0.14 -0.04 2.09 2.37 2b3wA13 GLU 59 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 2b3wA13 GLU 59 HG2 0.07 -0.03 -0.15 -0.04 2.34 2.18 2b3wA13 GLU 59 HG3 0.09 0.05 0.03 -0.04 2.34 2.46 2b3wA13 LYS 60 H 0.05 0.08 -0.18 -0.55 8.42 7.82 2b3wA13 LYS 60 HA 0.05 0.12 0.40 -0.75 4.32 4.13 2b3wA13 LYS 60 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 2b3wA13 LYS 60 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 2b3wA13 LYS 60 HG2 0.03 0.02 0.04 -0.04 1.46 1.52 2b3wA13 LYS 60 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 2b3wA13 LYS 60 HD2 0.05 0.00 -0.13 -0.04 1.69 1.57 2b3wA13 LYS 60 HD3 0.10 -0.01 -0.51 -0.04 1.68 1.22 2b3wA13 LYS 60 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 2b3wA13 LYS 60 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 2b3wA13 TYR 61 H 0.14 0.19 -0.38 -0.55 8.29 7.69 2b3wA13 TYR 61 HA -0.05 0.08 0.45 -0.75 4.56 4.29 2b3wA13 TYR 61 HB2 -0.12 -0.08 0.08 -0.04 3.06 2.89 2b3wA13 TYR 61 HB3 -0.16 0.12 0.01 -0.04 2.98 2.91 2b3wA13 TYR 61 HD2 -0.56 -0.00 -0.05 -0.04 7.15 6.49 2b3wA13 TYR 61 HE2 -0.40 0.04 -0.09 -0.04 6.85 6.36 2b3wA13 ARG 62 H 0.13 0.30 -0.15 -0.55 8.46 8.18 2b3wA13 ARG 62 HA 0.11 0.07 0.50 -0.75 4.34 4.26 2b3wA13 ARG 62 HB2 0.12 0.15 0.02 -0.04 1.90 2.15 2b3wA13 ARG 62 HB3 0.13 0.08 0.13 -0.04 1.80 2.10 2b3wA13 ARG 62 HG2 0.34 -0.03 -0.34 -0.04 1.67 1.60 2b3wA13 ARG 62 HG3 0.14 -0.05 -0.14 -0.04 1.67 1.57 2b3wA13 ARG 62 HD2 0.20 -0.03 -0.15 -0.04 3.22 3.20 2b3wA13 ARG 62 HD3 0.08 0.08 -0.13 -0.04 3.22 3.21 2b3wA13 GLU 63 H 0.08 0.55 -0.23 -0.55 8.60 8.45 2b3wA13 GLU 63 HA 0.05 0.07 0.37 -0.75 4.29 4.02 2b3wA13 GLU 63 HB2 0.05 0.05 0.08 -0.04 2.09 2.23 2b3wA13 GLU 63 HB3 0.02 0.08 0.04 -0.04 1.99 2.10 2b3wA13 GLU 63 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2b3wA13 GLU 63 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.23 2b3wA13 GLU 64 H 0.00 0.29 -0.37 -0.55 8.60 7.98 2b3wA13 GLU 64 HA -0.03 0.05 0.52 -0.75 4.29 4.07 2b3wA13 GLU 64 HB2 0.01 0.07 0.13 -0.04 2.09 2.27 2b3wA13 GLU 64 HB3 -0.21 0.12 0.13 -0.04 1.99 1.98 2b3wA13 GLU 64 HG2 -0.09 -0.02 -0.09 -0.04 2.34 2.11 2b3wA13 GLU 64 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 2b3wA13 ILE 65 H -0.07 0.51 -0.27 -0.55 8.25 7.87 2b3wA13 ILE 65 HA -0.00 -0.01 0.46 -0.75 4.18 3.88 2b3wA13 ILE 65 HB 0.11 0.15 0.14 -0.04 1.89 2.25 2b3wA13 ILE 65 HG12 -0.24 -0.08 -0.07 -0.04 1.49 1.05 2b3wA13 ILE 65 HG13 -0.44 0.30 0.03 -0.04 1.21 1.06 2b3wA13 ILE 65 HG23 0.18 -0.04 -0.06 -0.04 0.93 0.97 2b3wA13 ILE 65 HD13 0.05 -0.04 -0.26 -0.04 0.88 0.58 2b3wA13 ARG 66 H 0.09 0.28 -0.38 -0.55 8.46 7.90 2b3wA13 ARG 66 HA 0.06 0.10 0.71 -0.75 4.34 4.46 2b3wA13 ARG 66 HB2 -0.13 -0.02 0.02 -0.04 1.90 1.73 2b3wA13 ARG 66 HB3 -0.20 0.09 0.04 -0.04 1.80 1.68 2b3wA13 ARG 66 HG2 -0.38 0.03 0.05 -0.04 1.67 1.33 2b3wA13 ARG 66 HG3 -0.84 -0.05 0.02 -0.04 1.67 0.75 2b3wA13 ARG 66 HD2 -0.77 0.01 -0.04 -0.04 3.22 2.38 2b3wA13 ARG 66 HD3 -1.30 -0.06 -0.09 -0.04 3.22 1.73 2b3wA13 ARG 67 H -0.03 0.09 -0.53 -0.55 8.46 7.43 2b3wA13 ARG 67 HA -0.09 0.03 0.40 -0.75 4.34 3.92 2b3wA13 ARG 67 HB2 -0.05 0.13 0.17 -0.04 1.90 2.11 2b3wA13 ARG 67 HB3 -0.04 0.13 0.17 -0.04 1.80 2.02 2b3wA13 ARG 67 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.52 2b3wA13 ARG 67 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.61 2b3wA13 ARG 67 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.13 2b3wA13 ARG 67 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2b3wA13 VAL 68 H -0.01 0.27 -0.31 -0.55 8.24 7.65 2b3wA13 VAL 68 HA -0.00 -0.03 0.56 -0.75 4.13 3.90 2b3wA13 VAL 68 HB 0.02 0.03 0.04 -0.04 2.12 2.17 2b3wA13 VAL 68 HG13 0.20 0.01 -0.04 -0.04 0.97 1.09 2b3wA13 VAL 68 HG23 0.08 -0.07 -0.06 -0.04 0.95 0.85 2b3wA13 SER 69 H -0.00 0.07 0.18 -0.55 8.46 8.16 2b3wA13 SER 69 HA -0.11 0.22 0.52 -0.75 4.49 4.37 2b3wA13 SER 69 HB2 -0.04 0.08 0.11 -0.04 3.95 4.05 2b3wA13 SER 69 HB3 -0.00 -0.10 0.13 -0.04 3.93 3.92 2b3wA13 SER 70 H 0.08 -0.00 -0.04 -0.55 8.46 7.95 2b3wA13 SER 70 HA 0.07 0.19 0.48 -0.75 4.49 4.47 2b3wA13 SER 70 HB2 0.07 -0.04 0.12 -0.04 3.95 4.06 2b3wA13 SER 70 HB3 0.07 -0.07 0.07 -0.04 3.93 3.95 2b3wA13 PRO 71 HA -0.62 0.18 0.34 -0.51 4.44 3.83 2b3wA13 PRO 71 HB2 -0.49 -0.05 0.01 -0.04 2.28 1.72 2b3wA13 PRO 71 HB3 -0.46 -0.02 0.05 -0.04 2.02 1.55 2b3wA13 PRO 71 HG2 -0.49 0.02 0.14 -0.04 2.03 1.65 2b3wA13 PRO 71 HG3 -0.09 0.32 0.16 -0.04 2.03 2.38 2b3wA13 PRO 71 HD2 -0.02 -0.05 0.26 -0.04 3.68 3.83 2b3wA13 PRO 71 HD3 0.03 0.42 0.41 -0.04 3.65 4.47 2b3wA13 MET 72 H 0.16 0.18 -0.11 -0.55 8.47 8.15 2b3wA13 MET 72 HA 0.23 0.07 0.28 -0.75 4.52 4.35 2b3wA13 MET 72 HB2 0.31 0.03 0.08 -0.04 2.15 2.53 2b3wA13 MET 72 HB3 0.13 0.01 0.02 -0.04 2.03 2.15 2b3wA13 MET 72 HG2 0.06 0.04 -0.04 -0.04 2.63 2.65 2b3wA13 MET 72 HG3 0.07 0.01 -0.14 -0.04 2.56 2.46 2b3wA13 MET 72 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 2b3wA13 VAL 73 H 0.08 0.09 -0.35 -0.55 8.24 7.51 2b3wA13 VAL 73 HA 0.06 0.05 0.30 -0.75 4.13 3.78 2b3wA13 VAL 73 HB 0.07 0.16 0.02 -0.04 2.12 2.33 2b3wA13 VAL 73 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 2b3wA13 VAL 73 HG23 0.05 -0.02 0.01 -0.04 0.95 0.95 2b3wA13 ALA 74 H 0.05 0.27 -0.46 -0.55 8.40 7.72 2b3wA13 ALA 74 HA 0.03 0.07 0.31 -0.75 4.34 3.99 2b3wA13 ALA 74 HB3 0.04 0.07 0.01 -0.04 1.41 1.49 2b3wA13 ALA 75 H 0.06 0.38 -0.09 -0.55 8.40 8.20 2b3wA13 ALA 75 HA 0.08 0.08 0.32 -0.75 4.34 4.07 2b3wA13 ALA 75 HB3 0.08 0.00 0.01 -0.04 1.41 1.47 2b3wA13 ARG 76 H 0.07 0.55 -0.30 -0.55 8.46 8.22 2b3wA13 ARG 76 HA 0.05 0.01 0.35 -0.75 4.34 3.99 2b3wA13 ARG 76 HB2 0.05 0.05 0.04 -0.04 1.90 2.00 2b3wA13 ARG 76 HB3 0.05 0.10 0.14 -0.04 1.80 2.05 2b3wA13 ARG 76 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.64 2b3wA13 ARG 76 HG3 0.04 -0.05 -0.05 -0.04 1.67 1.56 2b3wA13 ARG 76 HD2 0.04 -0.01 -0.45 -0.04 3.22 2.77 2b3wA13 ARG 76 HD3 0.04 -0.03 -0.10 -0.04 3.22 3.08 2b3wA13 MET 77 H 0.07 0.63 -0.16 -0.55 8.47 8.46 2b3wA13 MET 77 HA 0.07 0.03 0.45 -0.75 4.52 4.32 2b3wA13 MET 77 HB2 0.12 -0.07 0.07 -0.04 2.15 2.23 2b3wA13 MET 77 HB3 0.06 -0.03 0.08 -0.04 2.03 2.10 2b3wA13 MET 77 HG2 0.03 0.25 0.20 -0.04 2.63 3.07 2b3wA13 MET 77 HG3 0.04 0.00 -0.19 -0.04 2.56 2.37 2b3wA13 MET 77 HE3 -0.25 -0.01 -0.13 -0.04 2.10 1.66 2b3wA13 GLY 78 H 0.13 0.35 -0.41 -0.55 8.43 7.96 2b3wA13 GLY 78 HA2 0.44 0.11 0.74 -0.51 4.01 4.79 2b3wA13 GLY 78 HA3 0.41 0.02 0.28 -0.51 4.01 4.20 2b3wA13 ARG 79 H 0.10 0.25 -0.46 -0.55 8.46 7.79 2b3wA13 ARG 79 HA 0.05 0.08 0.70 -0.75 4.34 4.41 2b3wA13 ARG 79 HB2 0.05 0.23 0.11 -0.04 1.90 2.24 2b3wA13 ARG 79 HB3 0.05 0.04 0.05 -0.04 1.80 1.90 2b3wA13 ARG 79 HG2 0.04 -0.03 0.08 -0.04 1.67 1.72 2b3wA13 ARG 79 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 2b3wA13 ARG 79 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 2b3wA13 ARG 79 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.19 2b3wA13 ASP 80 H 0.09 0.10 -0.43 -0.55 8.40 7.61 2b3wA13 ASP 80 HA 0.04 0.08 0.42 -0.75 4.63 4.42 2b3wA13 ASP 80 HB2 0.05 0.10 0.10 -0.04 2.71 2.91 2b3wA13 ASP 80 HB3 0.04 0.08 0.02 -0.04 2.70 2.80 2b3wA13 ARG 81 H 0.03 0.11 0.16 -0.55 8.46 8.20 2b3wA13 ARG 81 HA 0.04 0.28 0.54 -0.75 4.34 4.44 2b3wA13 ARG 81 HB2 0.02 -0.00 0.10 -0.04 1.90 1.98 2b3wA13 ARG 81 HB3 0.01 -0.01 0.00 -0.04 1.80 1.76 2b3wA13 ARG 81 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 2b3wA13 ARG 81 HG3 0.02 0.00 0.09 -0.04 1.67 1.74 2b3wA13 ARG 81 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 2b3wA13 ARG 81 HD3 0.03 0.11 0.03 -0.04 3.22 3.34 2b3wA13 SER 82 H 0.01 0.02 -0.17 -0.55 8.46 7.77 2b3wA13 SER 82 HA -0.02 0.09 0.40 -0.75 4.49 4.21 2b3wA13 SER 82 HB2 -0.04 0.04 -0.02 -0.04 3.95 3.90 2b3wA13 SER 82 HB3 -0.05 0.01 0.10 -0.04 3.93 3.95 2b3wA13 LYS 83 H 0.03 0.14 -0.73 -0.55 8.42 7.30 2b3wA13 LYS 83 HA -0.06 0.18 0.91 -0.75 4.32 4.59 2b3wA13 LYS 83 HB2 0.20 0.12 -0.01 -0.04 1.87 2.14 2b3wA13 LYS 83 HB3 0.17 0.01 -0.10 -0.04 1.79 1.83 2b3wA13 LYS 83 HG2 -0.14 -0.10 -0.23 -0.04 1.46 0.96 2b3wA13 LYS 83 HG3 -0.34 0.04 -0.06 -0.04 1.46 1.06 2b3wA13 LYS 83 HD2 -0.29 0.15 -0.08 -0.04 1.69 1.43 2b3wA13 LYS 83 HD3 -0.77 -0.05 -0.07 -0.04 1.68 0.75 2b3wA13 LYS 83 HE2 -0.87 -0.03 -0.02 -0.04 2.99 2.03 2b3wA13 LYS 83 HE3 -0.21 0.10 0.03 -0.04 2.99 2.87 2b3wA13 PRO 84 HA 0.03 0.06 0.57 -0.51 4.44 4.59 2b3wA13 PRO 84 HB2 0.03 0.02 0.01 -0.04 2.28 2.29 2b3wA13 PRO 84 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2b3wA13 PRO 84 HG2 0.03 -0.08 0.16 -0.04 2.03 2.10 2b3wA13 PRO 84 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2b3wA13 PRO 84 HD2 -0.04 0.03 0.26 -0.04 3.68 3.90 2b3wA13 PRO 84 HD3 -0.02 0.23 0.12 -0.04 3.65 3.93 2b3wA13 LEU 85 H 0.02 0.12 0.19 -0.55 8.37 8.16 2b3wA13 LEU 85 HA -0.13 0.20 0.66 -0.75 4.35 4.32 2b3wA13 LEU 85 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 2b3wA13 LEU 85 HB3 -0.18 -0.01 0.10 -0.04 1.64 1.51 2b3wA13 LEU 85 HG 0.00 0.09 0.06 -0.04 1.64 1.76 2b3wA13 LEU 85 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2b3wA13 LEU 85 HD23 -0.17 0.03 -0.13 -0.04 0.89 0.57 2b3wA13 ARG 86 H -0.19 0.41 0.21 -0.55 8.46 8.34 2b3wA13 ARG 86 HA 0.04 0.03 0.52 -0.75 4.34 4.17 2b3wA13 ARG 86 HB2 0.24 -0.04 0.15 -0.04 1.90 2.21 2b3wA13 ARG 86 HB3 0.15 -0.13 -0.02 -0.04 1.80 1.76 2b3wA13 ARG 86 HG2 0.02 -0.08 -0.07 -0.04 1.67 1.51 2b3wA13 ARG 86 HG3 -0.14 0.40 0.02 -0.04 1.67 1.91 2b3wA13 ARG 86 HD2 0.30 -0.02 0.00 -0.04 3.22 3.46 2b3wA13 ARG 86 HD3 0.16 -0.15 -0.04 -0.04 3.22 3.15 2b3wA13 LYS 87 H 0.05 0.18 0.20 -0.55 8.42 8.30 2b3wA13 LYS 87 HA 0.05 0.14 0.32 -0.75 4.32 4.07 2b3wA13 LYS 87 HB2 0.04 0.04 0.19 -0.04 1.87 2.10 2b3wA13 LYS 87 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 2b3wA13 LYS 87 HG2 0.03 0.05 0.08 -0.04 1.46 1.57 2b3wA13 LYS 87 HG3 0.02 0.01 0.04 -0.04 1.46 1.50 2b3wA13 LYS 87 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.58 2b3wA13 LYS 87 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 2b3wA13 LYS 87 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2b3wA13 LYS 87 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2b3wA13 ASN 88 H 0.08 0.11 -0.20 -0.55 8.53 7.97 2b3wA13 ASN 88 HA 0.04 0.21 0.75 -0.75 4.76 5.01 2b3wA13 ASN 88 HB2 0.04 0.04 0.06 -0.04 2.88 2.97 2b3wA13 ASN 88 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 2b3wA13 ASN 88 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 2b3wA13 ASN 88 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 2b3wA13 TRP 89 H 0.22 0.65 -0.59 -0.55 7.97 7.70 2b3wA13 TRP 89 HA -0.05 0.06 0.37 -0.75 4.62 4.24 2b3wA13 TRP 89 HB2 -0.09 0.03 0.17 -0.04 3.23 3.30 2b3wA13 TRP 89 HB3 -0.05 0.06 0.11 -0.04 3.23 3.31 2b3wA13 TRP 89 HD1 0.05 0.01 -0.13 -0.04 7.22 7.11 2b3wA13 TRP 89 HE1 0.05 -0.01 -0.08 -0.04 10.20 10.12 2b3wA13 TRP 89 HE3 -0.14 -0.03 0.00 -0.04 7.59 7.38 2b3wA13 TRP 89 HZ2 -2.41 -0.05 -0.07 -0.04 7.44 4.87 2b3wA13 TRP 89 HZ3 -0.23 0.11 -0.20 -0.04 7.13 6.77 2b3wA13 TRP 89 HH2 -0.58 -0.00 -0.11 -0.04 7.19 6.46 2b3wA13 GLU 90 H 0.10 0.26 -0.15 -0.55 8.60 8.26 2b3wA13 GLU 90 HA -0.20 0.07 0.36 -0.75 4.29 3.76 2b3wA13 GLU 90 HB2 -0.01 0.04 0.07 -0.04 2.09 2.14 2b3wA13 GLU 90 HB3 -0.09 0.02 0.03 -0.04 1.99 1.91 2b3wA13 GLU 90 HG2 0.10 0.02 0.04 -0.04 2.34 2.46 2b3wA13 GLU 90 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 2b3wA13 SER 91 H -0.08 0.19 -0.66 -0.55 8.46 7.36 2b3wA13 SER 91 HA -0.08 0.11 0.63 -0.75 4.49 4.40 2b3wA13 SER 91 HB2 -0.04 0.19 0.14 -0.04 3.95 4.19 2b3wA13 SER 91 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.90 2b3wA13 VAL 92 H -0.23 0.43 -0.02 -0.55 8.24 7.87 2b3wA13 VAL 92 HA -0.14 0.12 0.67 -0.75 4.13 4.03 2b3wA13 VAL 92 HB -0.15 -0.05 0.14 -0.04 2.12 2.02 2b3wA13 VAL 92 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.88 2b3wA13 VAL 92 HG23 -0.31 0.03 -0.04 -0.04 0.95 0.60 2b3wA13 LYS 93 H -0.45 0.25 -0.41 -0.55 8.42 7.26 2b3wA13 LYS 93 HA -1.00 0.07 0.34 -0.75 4.32 2.98 2b3wA13 LYS 93 HB2 -0.59 0.11 0.06 -0.04 1.87 1.40 2b3wA13 LYS 93 HB3 -0.19 0.02 0.09 -0.04 1.79 1.68 2b3wA13 LYS 93 HG2 0.63 -0.08 -0.15 -0.04 1.46 1.82 2b3wA13 LYS 93 HG3 0.32 0.02 -0.04 -0.04 1.46 1.72 2b3wA13 LYS 93 HD2 -0.14 -0.05 -0.09 -0.04 1.69 1.37 2b3wA13 LYS 93 HD3 -1.30 0.01 -0.05 -0.04 1.68 0.30 2b3wA13 LYS 93 HE2 -0.59 0.00 0.04 -0.04 2.99 2.40 2b3wA13 LYS 93 HE3 -0.37 -0.00 0.01 -0.04 2.99 2.60 2b3wA13 GLU 94 H -0.02 0.27 -0.14 -0.55 8.60 8.16 2b3wA13 GLU 94 HA 0.33 0.05 0.36 -0.75 4.29 4.28 2b3wA13 GLU 94 HB2 0.06 0.08 0.03 -0.04 2.09 2.23 2b3wA13 GLU 94 HB3 0.14 0.02 0.04 -0.04 1.99 2.14 2b3wA13 GLU 94 HG2 0.16 0.01 0.03 -0.04 2.34 2.50 2b3wA13 GLU 94 HG3 0.30 -0.03 0.00 -0.04 2.34 2.57 2b3wA13 GLN 95 H -0.04 0.13 -0.61 -0.55 8.47 7.41 2b3wA13 GLN 95 HA 0.02 0.07 0.42 -0.75 4.36 4.12 2b3wA13 GLN 95 HB2 -0.03 0.01 0.09 -0.04 2.15 2.18 2b3wA13 GLN 95 HB3 -0.06 0.15 0.17 -0.04 2.02 2.23 2b3wA13 GLN 95 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 2b3wA13 GLN 95 HG3 -0.00 0.01 0.01 -0.04 2.39 2.37 2b3wA13 GLN 95 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 2b3wA13 GLN 95 HE22 0.02 0.01 -0.04 -0.04 7.69 7.65 2b3wA13 VAL 96 H -0.08 0.69 0.05 -0.55 8.24 8.35 2b3wA13 VAL 96 HA 0.10 0.04 0.41 -0.75 4.13 3.93 2b3wA13 VAL 96 HB -0.05 0.08 0.11 -0.04 2.12 2.21 2b3wA13 VAL 96 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.98 2b3wA13 VAL 96 HG23 -0.08 0.07 0.03 -0.04 0.95 0.92 2b3wA13 MET 97 H 0.23 0.57 -0.21 -0.55 8.47 8.51 2b3wA13 MET 97 HA 0.17 -0.00 0.42 -0.75 4.52 4.35 2b3wA13 MET 97 HB2 0.34 0.09 0.08 -0.04 2.15 2.61 2b3wA13 MET 97 HB3 0.10 0.07 0.09 -0.04 2.03 2.26 2b3wA13 MET 97 HG2 -0.92 -0.02 -0.03 -0.04 2.63 1.62 2b3wA13 MET 97 HG3 -0.30 -0.01 -0.09 -0.04 2.56 2.11 2b3wA13 MET 97 HE3 -0.12 -0.01 0.05 -0.04 2.10 1.98 2b3wA13 ARG 98 H 0.07 0.51 -0.26 -0.55 8.46 8.23 2b3wA13 ARG 98 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 2b3wA13 ARG 98 HB2 0.03 0.08 0.18 -0.04 1.90 2.16 2b3wA13 ARG 98 HB3 0.03 0.14 0.20 -0.04 1.80 2.13 2b3wA13 ARG 98 HG2 0.01 -0.01 -0.14 -0.04 1.67 1.49 2b3wA13 ARG 98 HG3 0.00 -0.04 0.06 -0.04 1.67 1.64 2b3wA13 ARG 98 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2b3wA13 ARG 98 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2b3wA13 LYS 99 H 0.06 0.51 -0.23 -0.55 8.42 8.20 2b3wA13 LYS 99 HA 0.01 0.04 0.45 -0.75 4.32 4.06 2b3wA13 LYS 99 HB2 0.06 0.04 0.11 -0.04 1.87 2.04 2b3wA13 LYS 99 HB3 0.13 0.11 0.17 -0.04 1.79 2.16 2b3wA13 LYS 99 HG2 -0.05 -0.03 -0.19 -0.04 1.46 1.15 2b3wA13 LYS 99 HG3 0.01 -0.02 0.02 -0.04 1.46 1.44 2b3wA13 LYS 99 HD2 0.09 0.00 -0.02 -0.04 1.69 1.72 2b3wA13 LYS 99 HD3 0.23 0.02 -0.03 -0.04 1.68 1.86 2b3wA13 LYS 99 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2b3wA13 LYS 99 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.98 2b3wA13 ALA 100 H 0.09 0.62 -0.06 -0.55 8.40 8.50 2b3wA13 ALA 100 HA -0.19 0.02 0.35 -0.75 4.34 3.76 2b3wA13 ALA 100 HB3 0.12 0.00 0.10 -0.04 1.41 1.60 2b3wA13 LEU 101 H -0.02 0.68 -0.10 -0.55 8.37 8.39 2b3wA13 LEU 101 HA -0.13 0.02 0.38 -0.75 4.35 3.86 2b3wA13 LEU 101 HB2 0.00 0.13 0.13 -0.04 1.64 1.86 2b3wA13 LEU 101 HB3 0.13 -0.02 -0.01 -0.04 1.64 1.70 2b3wA13 LEU 101 HG -0.12 0.01 0.08 -0.04 1.64 1.57 2b3wA13 LEU 101 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.68 2b3wA13 LEU 101 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 2b3wA13 ARG 102 H 0.01 0.48 -0.28 -0.55 8.46 8.12 2b3wA13 ARG 102 HA 0.12 0.03 0.46 -0.75 4.34 4.19 2b3wA13 ARG 102 HB2 0.02 0.06 0.15 -0.04 1.90 2.08 2b3wA13 ARG 102 HB3 -0.00 0.09 0.13 -0.04 1.80 1.98 2b3wA13 ARG 102 HG2 -0.00 -0.01 -0.11 -0.04 1.67 1.50 2b3wA13 ARG 102 HG3 0.02 -0.04 0.08 -0.04 1.67 1.68 2b3wA13 ARG 102 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2b3wA13 ARG 102 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2b3wA13 ALA 103 H -0.05 0.44 -0.24 -0.55 8.40 8.01 2b3wA13 ALA 103 HA -0.05 0.04 0.42 -0.75 4.34 4.00 2b3wA13 ALA 103 HB3 -0.09 0.05 0.06 -0.04 1.41 1.38 2b3wA13 LYS 104 H -0.13 0.35 -0.38 -0.55 8.42 7.71 2b3wA13 LYS 104 HA -0.09 0.03 0.40 -0.75 4.32 3.90 2b3wA13 LYS 104 HB2 -0.24 -0.00 0.12 -0.04 1.87 1.71 2b3wA13 LYS 104 HB3 -0.61 0.23 0.22 -0.04 1.79 1.59 2b3wA13 LYS 104 HG2 -0.90 -0.01 -0.15 -0.04 1.46 0.36 2b3wA13 LYS 104 HG3 -0.26 0.00 0.03 -0.04 1.46 1.19 2b3wA13 LYS 104 HD2 -0.23 -0.10 0.06 -0.04 1.69 1.39 2b3wA13 LYS 104 HD3 -0.55 -0.01 0.03 -0.04 1.68 1.11 2b3wA13 LYS 104 HE2 -0.25 -0.03 0.07 -0.04 2.99 2.73 2b3wA13 LYS 104 HE3 -0.20 0.02 0.10 -0.04 2.99 2.87 2b3wA13 PHE 105 H -0.14 0.44 -0.10 -0.55 8.34 7.99 2b3wA13 PHE 105 HA -0.14 0.07 0.44 -0.75 4.62 4.23 2b3wA13 PHE 105 HB2 -0.11 0.06 0.09 -0.04 3.15 3.15 2b3wA13 PHE 105 HB3 -0.13 -0.06 -0.01 -0.04 3.06 2.82 2b3wA13 PHE 105 HD2 -0.20 -0.00 -0.29 -0.04 7.28 6.75 2b3wA13 PHE 105 HE2 -0.33 -0.04 -0.07 -0.04 7.38 6.89 2b3wA13 PHE 105 HZ -0.29 0.02 -0.05 -0.04 7.32 6.96 2b3wA13 GLU 106 H 0.03 0.61 -0.07 -0.55 8.60 8.63 2b3wA13 GLU 106 HA -0.00 0.05 0.42 -0.75 4.29 4.01 2b3wA13 GLU 106 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 2b3wA13 GLU 106 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 2b3wA13 GLU 106 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.27 2b3wA13 GLU 106 HG3 0.01 0.08 0.07 -0.04 2.34 2.46 2b3wA13 GLN 107 H -0.06 0.25 -0.50 -0.55 8.47 7.61 2b3wA13 GLN 107 HA -0.11 0.10 0.76 -0.75 4.36 4.35 2b3wA13 GLN 107 HB2 -0.12 0.47 0.26 -0.04 2.15 2.72 2b3wA13 GLN 107 HB3 -0.39 -0.01 0.04 -0.04 2.02 1.61 2b3wA13 GLN 107 HG2 -0.10 -0.22 0.12 -0.04 2.40 2.16 2b3wA13 GLN 107 HG3 -0.14 -0.03 0.09 -0.04 2.39 2.27 2b3wA13 GLN 107 HE21 -0.07 0.53 0.15 -0.04 6.97 7.54 2b3wA13 GLN 107 HE22 -0.05 -0.07 -0.04 -0.04 7.69 7.49 2b3wA13 HIS 108 H -0.06 0.41 -0.08 -0.55 8.41 8.13 2b3wA13 HIS 108 HA -0.03 0.12 0.90 -0.75 4.63 4.86 2b3wA13 HIS 108 HB2 -0.25 0.11 0.26 -0.04 3.26 3.34 2b3wA13 HIS 108 HB3 -0.18 -0.15 0.10 -0.04 3.20 2.93 2b3wA13 HIS 108 HD2 -0.07 0.13 0.09 -0.04 6.97 7.07 2b3wA13 HIS 108 HE1 0.19 -0.03 0.01 -0.04 7.75 7.87 2b3wA13 ALA 109 H -0.00 0.28 0.10 -0.55 8.40 8.24 2b3wA13 ALA 109 HA -0.01 0.20 0.27 -0.75 4.34 4.05 2b3wA13 ALA 109 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 2b3wA13 GLU 110 H -0.01 0.10 -0.21 -0.55 8.60 7.94 2b3wA13 GLU 110 HA -0.04 0.11 0.45 -0.75 4.29 4.06 2b3wA13 GLU 110 HB2 -0.05 0.04 -0.04 -0.04 2.09 1.99 2b3wA13 GLU 110 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 2b3wA13 GLU 110 HG2 -0.16 -0.03 -0.05 -0.04 2.34 2.05 2b3wA13 GLU 110 HG3 -0.01 0.08 -0.06 -0.04 2.34 2.30 2b3wA13 LEU 111 H -0.14 0.18 -0.28 -0.55 8.37 7.58 2b3wA13 LEU 111 HA -0.29 0.07 0.49 -0.75 4.35 3.87 2b3wA13 LEU 111 HB2 -0.20 0.24 0.11 -0.04 1.64 1.75 2b3wA13 LEU 111 HB3 -0.35 -0.02 -0.00 -0.04 1.64 1.22 2b3wA13 LEU 111 HG -0.61 -0.09 0.03 -0.04 1.64 0.93 2b3wA13 LEU 111 HD13 -1.32 0.04 -0.00 -0.04 0.93 -0.39 2b3wA13 LEU 111 HD23 -1.07 -0.01 -0.08 -0.04 0.89 -0.31 2b3wA13 ARG 112 H -0.01 0.48 -0.10 -0.55 8.46 8.29 2b3wA13 ARG 112 HA -0.05 -0.02 0.46 -0.75 4.34 3.97 2b3wA13 ARG 112 HB2 0.03 0.36 0.06 -0.04 1.90 2.31 2b3wA13 ARG 112 HB3 -0.02 0.12 0.20 -0.04 1.80 2.07 2b3wA13 ARG 112 HG2 -0.05 -0.02 -0.31 -0.04 1.67 1.24 2b3wA13 ARG 112 HG3 -0.06 -0.08 -0.05 -0.04 1.67 1.43 2b3wA13 ARG 112 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2b3wA13 ARG 112 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 2b3wA13 ALA 113 H -0.06 0.56 -0.16 -0.55 8.40 8.20 2b3wA13 ALA 113 HA -0.06 0.03 0.37 -0.75 4.34 3.93 2b3wA13 ALA 113 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 2b3wA13 LEU 114 H -0.11 0.37 -0.36 -0.55 8.37 7.72 2b3wA13 LEU 114 HA -0.03 0.02 0.37 -0.75 4.35 3.96 2b3wA13 LEU 114 HB2 -0.15 0.07 0.12 -0.04 1.64 1.63 2b3wA13 LEU 114 HB3 -0.31 0.12 0.15 -0.04 1.64 1.57 2b3wA13 LEU 114 HG -0.31 -0.02 -0.17 -0.04 1.64 1.10 2b3wA13 LEU 114 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 2b3wA13 LEU 114 HD23 -0.49 -0.01 -0.03 -0.04 0.89 0.32 2b3wA13 LEU 115 H -0.25 0.58 -0.22 -0.55 8.37 7.93 2b3wA13 LEU 115 HA -0.16 -0.01 0.40 -0.75 4.35 3.82 2b3wA13 LEU 115 HB2 -1.04 -0.00 0.09 -0.04 1.64 0.65 2b3wA13 LEU 115 HB3 -0.55 0.15 0.22 -0.04 1.64 1.42 2b3wA13 LEU 115 HG -0.36 -0.00 -0.24 -0.04 1.64 1.00 2b3wA13 LEU 115 HD13 -0.26 -0.00 -0.00 -0.04 0.93 0.63 2b3wA13 LEU 115 HD23 -1.21 -0.00 -0.03 -0.04 0.89 -0.38 2b3wA13 LEU 116 H -0.17 0.62 -0.02 -0.55 8.37 8.27 2b3wA13 LEU 116 HA -0.10 -0.00 0.36 -0.75 4.35 3.86 2b3wA13 LEU 116 HB2 -0.08 0.11 0.09 -0.04 1.64 1.71 2b3wA13 LEU 116 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.57 2b3wA13 LEU 116 HG -0.10 -0.02 0.04 -0.04 1.64 1.51 2b3wA13 LEU 116 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.69 2b3wA13 LEU 116 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2b3wA13 ALA 117 H -0.05 0.29 -0.74 -0.55 8.40 7.36 2b3wA13 ALA 117 HA -0.06 0.04 0.49 -0.75 4.34 4.05 2b3wA13 ALA 117 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2b3wA13 THR 118 H 0.01 0.47 -0.32 -0.55 8.28 7.89 2b3wA13 THR 118 HA -0.01 0.08 0.70 -0.75 4.39 4.41 2b3wA13 THR 118 HB -0.05 -0.12 0.04 -0.04 4.32 4.15 2b3wA13 THR 118 HG23 -0.10 0.03 0.01 -0.04 1.22 1.12 2b3wA13 ALA 119 H -0.03 0.22 -0.25 -0.55 8.40 7.79 2b3wA13 ALA 119 HA -0.02 -0.02 0.50 -0.75 4.34 4.05 2b3wA13 ALA 119 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2b3wA13 PRO 120 HA -0.01 0.05 0.34 -0.51 4.44 4.32 2b3wA13 PRO 120 HB2 0.01 -0.02 0.20 -0.04 2.28 2.42 2b3wA13 PRO 120 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2b3wA13 PRO 120 HG2 0.01 -0.08 0.02 -0.04 2.03 1.95 2b3wA13 PRO 120 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2b3wA13 PRO 120 HD2 0.01 0.04 -0.00 -0.04 3.68 3.69 2b3wA13 PRO 120 HD3 0.01 0.15 0.27 -0.04 3.65 4.04 2b3wA13 ALA 121 H -0.00 0.71 0.26 -0.55 8.40 8.82 2b3wA13 ALA 121 HA 0.01 -0.04 0.50 -0.75 4.34 4.06 2b3wA13 ALA 121 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2b3wA13 LYS 122 H 0.01 0.38 0.21 -0.55 8.42 8.47 2b3wA13 LYS 122 HA 0.03 0.11 0.60 -0.75 4.32 4.31 2b3wA13 LYS 122 HB2 0.02 0.04 0.02 -0.04 1.87 1.91 2b3wA13 LYS 122 HB3 0.01 -0.10 0.10 -0.04 1.79 1.77 2b3wA13 LYS 122 HG2 0.03 0.03 -0.32 -0.04 1.46 1.15 2b3wA13 LYS 122 HG3 0.05 0.02 -0.04 -0.04 1.46 1.44 2b3wA13 LYS 122 HD2 0.02 0.03 -0.05 -0.04 1.69 1.64 2b3wA13 LYS 122 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.51 2b3wA13 LYS 122 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2b3wA13 LYS 122 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 2b3wA13 LEU 123 H 0.07 0.19 0.17 -0.55 8.37 8.24 2b3wA13 LEU 123 HA 0.19 0.20 0.76 -0.75 4.35 4.75 2b3wA13 LEU 123 HB2 0.18 0.02 0.22 -0.04 1.64 2.02 2b3wA13 LEU 123 HB3 0.53 -0.01 0.05 -0.04 1.64 2.17 2b3wA13 LEU 123 HG 0.07 0.08 0.01 -0.04 1.64 1.76 2b3wA13 LEU 123 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.93 2b3wA13 LEU 123 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 2b3wA13 VAL 124 H -0.28 0.71 0.37 -0.55 8.24 8.49 2b3wA13 VAL 124 HA -0.14 0.03 0.82 -0.75 4.13 4.09 2b3wA13 VAL 124 HB -0.16 0.03 -0.10 -0.04 2.12 1.86 2b3wA13 VAL 124 HG13 -0.09 -0.03 -0.16 -0.04 0.97 0.65 2b3wA13 VAL 124 HG23 -0.03 0.01 -0.34 -0.04 0.95 0.54 2b3wA13 GLU 125 H -0.15 0.12 0.23 -0.55 8.60 8.25 2b3wA13 GLU 125 HA -0.38 0.50 1.08 -0.75 4.29 4.73 2b3wA13 GLU 125 HB2 0.06 0.08 0.10 -0.04 2.09 2.28 2b3wA13 GLU 125 HB3 0.09 0.02 0.22 -0.04 1.99 2.27 2b3wA13 GLU 125 HG2 0.30 -0.15 -0.14 -0.04 2.34 2.31 2b3wA13 GLU 125 HG3 0.34 0.23 0.17 -0.04 2.34 3.04 2b3wA13 HIS 126 H 0.13 0.40 -0.05 -0.55 8.41 8.34 2b3wA13 HIS 126 HA -0.14 0.05 0.85 -0.75 4.63 4.64 2b3wA13 HIS 126 HB2 -0.09 0.08 -0.12 -0.04 3.26 3.09 2b3wA13 HIS 126 HB3 -0.08 0.06 0.07 -0.04 3.20 3.21 2b3wA13 HIS 126 HD2 -0.08 0.06 0.02 -0.04 6.97 6.93 2b3wA13 HIS 126 HE1 -0.08 0.06 -0.10 -0.04 7.75 7.59 2b3wA13 THR 127 H -0.12 0.08 -0.12 -0.55 8.28 7.58 2b3wA13 THR 127 HA -0.58 0.13 0.57 -0.75 4.39 3.76 2b3wA13 THR 127 HB -0.04 0.15 0.33 -0.04 4.32 4.72 2b3wA13 THR 127 HG23 0.12 -0.02 0.01 -0.04 1.22 1.28 2b3wA13 GLU 128 H -0.88 0.39 0.20 -0.55 8.60 7.75 2b3wA13 GLU 128 HA -0.32 0.05 0.10 -0.75 4.29 3.37 2b3wA13 GLU 128 HB2 -0.88 0.01 0.02 -0.04 2.09 1.20 2b3wA13 GLU 128 HB3 -0.34 0.01 0.05 -0.04 1.99 1.67 2b3wA13 GLU 128 HG2 -0.10 0.03 0.08 -0.04 2.34 2.32 2b3wA13 GLU 128 HG3 -0.07 0.02 0.01 -0.04 2.34 2.26 2b3wA13 ASN 129 H -0.18 -0.06 -0.18 -0.55 8.53 7.56 2b3wA13 ASN 129 HA -0.03 0.19 0.39 -0.75 4.76 4.56 2b3wA13 ASN 129 HB2 -0.00 0.06 0.04 -0.04 2.88 2.94 2b3wA13 ASN 129 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 2b3wA13 ASN 129 HD21 -0.01 0.06 -0.07 -0.04 7.03 6.96 2b3wA13 ASN 129 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.57 2b3wA13 ASP 130 H -0.05 0.04 -0.37 -0.55 8.40 7.48 2b3wA13 ASP 130 HA 0.04 0.22 0.54 -0.75 4.63 4.68 2b3wA13 ASP 130 HB2 0.03 0.14 -0.25 -0.04 2.71 2.59 2b3wA13 ASP 130 HB3 0.05 -0.14 -0.12 -0.04 2.70 2.45 2b3wA13 ALA 131 H 0.07 0.27 0.04 -0.55 8.40 8.23 2b3wA13 ALA 131 HA -0.03 -0.04 0.88 -0.75 4.34 4.40 2b3wA13 ALA 131 HB3 0.03 0.09 0.13 -0.04 1.41 1.62 2b3wA13 TYR 132 H 0.09 -0.08 0.10 -0.55 8.29 7.86 2b3wA13 TYR 132 HA -0.19 0.20 0.73 -0.75 4.56 4.54 2b3wA13 TYR 132 HB2 -0.05 -0.01 -0.34 -0.04 3.06 2.62 2b3wA13 TYR 132 HB3 -0.09 -0.05 -0.09 -0.04 2.98 2.70 2b3wA13 TYR 132 HD2 -0.65 -0.00 -0.12 -0.04 7.15 6.34 2b3wA13 TYR 132 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 2b3wA13 TRP 133 H 0.23 -0.10 0.18 -0.55 7.97 7.74 2b3wA13 TRP 133 HA 0.08 0.28 1.00 -0.75 4.62 5.22 2b3wA13 TRP 133 HB2 0.08 -0.06 0.07 -0.04 3.23 3.29 2b3wA13 TRP 133 HB3 0.07 -0.06 0.28 -0.04 3.23 3.47 2b3wA13 TRP 133 HD1 -0.08 -0.03 -0.10 -0.04 7.22 6.97 2b3wA13 TRP 133 HE1 -0.96 0.03 -0.09 -0.04 10.20 9.14 2b3wA13 TRP 133 HE3 0.05 -0.11 0.12 -0.04 7.59 7.62 2b3wA13 TRP 133 HZ2 0.01 0.04 -0.10 -0.04 7.44 7.36 2b3wA13 TRP 133 HZ3 0.05 -0.07 -0.27 -0.04 7.13 6.80 2b3wA13 TRP 133 HH2 0.06 -0.04 -0.19 -0.04 7.19 6.98 2b3wA13 GLY 134 H 0.11 0.68 -0.02 -0.55 8.43 8.65 2b3wA13 GLY 134 HA2 0.10 0.10 0.72 -0.51 4.01 4.42 2b3wA13 GLY 134 HA3 0.07 -0.20 0.37 -0.51 4.01 3.74 2b3wA13 ASP 135 H -0.02 0.06 0.25 -0.55 8.40 8.14 2b3wA13 ASP 135 HA -0.07 0.35 0.87 -0.75 4.63 5.03 2b3wA13 ASP 135 HB2 -0.04 0.04 0.19 -0.04 2.71 2.85 2b3wA13 ASP 135 HB3 -0.01 0.16 0.06 -0.04 2.70 2.88 2b3wA13 GLY 136 H -0.10 -0.01 0.08 -0.55 8.43 7.85 2b3wA13 GLY 136 HA2 -0.11 0.38 0.15 -0.51 4.01 3.91 2b3wA13 GLY 136 HA3 -0.33 0.11 0.15 -0.51 4.01 3.44 2b3wA13 GLY 137 H -0.13 -0.20 -0.74 -0.55 8.43 6.81 2b3wA13 GLY 137 HA2 0.08 -0.05 0.12 -0.51 4.01 3.64 2b3wA13 GLY 137 HA3 -0.02 0.28 0.58 -0.51 4.01 4.34 2b3wA13 HIS 138 H -0.28 0.20 -0.40 -0.55 8.41 7.38 2b3wA13 HIS 138 HA 0.01 0.13 0.45 -0.75 4.63 4.46 2b3wA13 HIS 138 HB2 -0.00 -0.02 0.15 -0.04 3.26 3.35 2b3wA13 HIS 138 HB3 0.00 0.18 -0.15 -0.04 3.20 3.19 2b3wA13 HIS 138 HD2 -0.01 -0.13 -0.03 -0.04 6.97 6.75 2b3wA13 HIS 138 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.60 2b3wA13 GLY 139 H -0.10 -0.06 0.04 -0.55 8.43 7.76 2b3wA13 GLY 139 HA2 -0.05 -0.04 0.45 -0.51 4.01 3.86 2b3wA13 GLY 139 HA3 -0.02 0.19 0.51 -0.51 4.01 4.18 2b3wA13 LYS 140 H -0.02 0.56 -0.52 -0.55 8.42 7.89 2b3wA13 LYS 140 HA -0.03 0.02 0.41 -0.75 4.32 3.97 2b3wA13 LYS 140 HB2 0.32 0.06 0.13 -0.04 1.87 2.33 2b3wA13 LYS 140 HB3 0.07 -0.00 0.14 -0.04 1.79 1.96 2b3wA13 LYS 140 HG2 0.11 0.11 0.11 -0.04 1.46 1.75 2b3wA13 LYS 140 HG3 0.08 0.02 0.06 -0.04 1.46 1.59 2b3wA13 LYS 140 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2b3wA13 LYS 140 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 2b3wA13 LYS 140 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 2b3wA13 LYS 140 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2b3wA13 GLY 141 H -0.12 0.62 -0.26 -0.55 8.43 8.13 2b3wA13 GLY 141 HA2 -0.11 0.30 0.58 -0.51 4.01 4.27 2b3wA13 GLY 141 HA3 -0.14 -0.26 -0.66 -0.51 4.01 2.44 2b3wA13 LYS 142 H -0.07 0.11 -0.07 -0.55 8.42 7.83 2b3wA13 LYS 142 HA -0.07 0.02 0.36 -0.75 4.32 3.88 2b3wA13 LYS 142 HB2 -0.20 0.23 -0.11 -0.04 1.87 1.75 2b3wA13 LYS 142 HB3 -0.21 -0.07 0.12 -0.04 1.79 1.60 2b3wA13 LYS 142 HG2 -0.22 -0.01 -0.04 -0.04 1.46 1.15 2b3wA13 LYS 142 HG3 -0.19 -0.04 -0.41 -0.04 1.46 0.77 2b3wA13 LYS 142 HD2 -0.61 -0.01 0.00 -0.04 1.69 1.03 2b3wA13 LYS 142 HD3 -0.65 -0.01 0.05 -0.04 1.68 1.03 2b3wA13 LYS 142 HE2 -0.29 0.02 -0.05 -0.04 2.99 2.63 2b3wA13 LYS 142 HE3 -0.65 0.02 0.03 -0.04 2.99 2.35 2b3wA13 ASN 143 H -0.00 0.16 0.15 -0.55 8.53 8.30 2b3wA13 ASN 143 HA 0.09 0.09 0.43 -0.75 4.76 4.61 2b3wA13 ASN 143 HB2 0.01 0.09 0.14 -0.04 2.88 3.07 2b3wA13 ASN 143 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 2b3wA13 ASN 143 HD21 0.04 0.08 0.01 -0.04 7.03 7.12 2b3wA13 ASN 143 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 2b3wA13 ARG 144 H 0.12 0.08 -0.96 -0.55 8.46 7.14 2b3wA13 ARG 144 HA 0.23 0.06 0.29 -0.75 4.34 4.16 2b3wA13 ARG 144 HB2 0.19 0.09 0.02 -0.04 1.90 2.16 2b3wA13 ARG 144 HB3 0.32 0.02 0.04 -0.04 1.80 2.14 2b3wA13 ARG 144 HG2 0.03 0.07 0.02 -0.04 1.67 1.75 2b3wA13 ARG 144 HG3 0.03 0.02 0.02 -0.04 1.67 1.70 2b3wA13 ARG 144 HD2 -0.01 -0.09 -0.02 -0.04 3.22 3.06 2b3wA13 ARG 144 HD3 -0.05 0.09 0.01 -0.04 3.22 3.22 2b3wA13 LEU 145 H 0.45 0.25 -0.45 -0.55 8.37 8.07 2b3wA13 LEU 145 HA -0.02 0.09 0.58 -0.75 4.35 4.25 2b3wA13 LEU 145 HB2 0.44 0.00 0.19 -0.04 1.64 2.23 2b3wA13 LEU 145 HB3 0.21 0.02 0.16 -0.04 1.64 1.99 2b3wA13 LEU 145 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 2b3wA13 LEU 145 HD13 -0.79 -0.00 0.07 -0.04 0.93 0.17 2b3wA13 LEU 145 HD23 0.01 -0.03 0.13 -0.04 0.89 0.96 2b3wA13 GLY 146 H 0.16 0.15 0.01 -0.55 8.43 8.20 2b3wA13 GLY 146 HA2 0.17 0.01 0.38 -0.51 4.01 4.06 2b3wA13 GLY 146 HA3 0.10 0.33 0.41 -0.51 4.01 4.34 2b3wA13 TYR 147 H 0.23 0.37 -0.19 -0.55 8.29 8.15 2b3wA13 TYR 147 HA 0.04 0.08 0.49 -0.75 4.56 4.41 2b3wA13 TYR 147 HB2 0.04 0.01 0.04 -0.04 3.06 3.11 2b3wA13 TYR 147 HB3 0.07 0.01 0.11 -0.04 2.98 3.13 2b3wA13 TYR 147 HD2 0.04 0.02 -0.03 -0.04 7.15 7.14 2b3wA13 TYR 147 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 2b3wA13 LEU 148 H 0.17 0.59 -0.16 -0.55 8.37 8.43 2b3wA13 LEU 148 HA -0.09 -0.01 0.45 -0.75 4.35 3.94 2b3wA13 LEU 148 HB2 0.13 0.19 0.25 -0.04 1.64 2.17 2b3wA13 LEU 148 HB3 -0.03 0.07 0.18 -0.04 1.64 1.82 2b3wA13 LEU 148 HG 0.01 -0.04 -0.01 -0.04 1.64 1.57 2b3wA13 LEU 148 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 2b3wA13 LEU 148 HD23 0.05 -0.01 0.07 -0.04 0.89 0.96 2b3wA13 LEU 149 H 0.02 0.71 -0.08 -0.55 8.37 8.47 2b3wA13 LEU 149 HA -0.03 0.01 0.39 -0.75 4.35 3.97 2b3wA13 LEU 149 HB2 0.10 0.12 0.18 -0.04 1.64 1.99 2b3wA13 LEU 149 HB3 0.05 0.00 0.02 -0.04 1.64 1.67 2b3wA13 LEU 149 HG 0.05 0.11 0.06 -0.04 1.64 1.82 2b3wA13 LEU 149 HD13 0.28 -0.02 -0.03 -0.04 0.93 1.11 2b3wA13 LEU 149 HD23 0.11 -0.01 0.01 -0.04 0.89 0.95 2b3wA13 MET 150 H -0.05 0.45 -0.25 -0.55 8.47 8.07 2b3wA13 MET 150 HA -0.07 0.09 0.49 -0.75 4.52 4.27 2b3wA13 MET 150 HB2 -0.10 0.06 0.23 -0.04 2.15 2.30 2b3wA13 MET 150 HB3 -0.06 -0.03 0.04 -0.04 2.03 1.94 2b3wA13 MET 150 HG2 0.01 0.09 0.08 -0.04 2.63 2.77 2b3wA13 MET 150 HG3 0.04 0.18 0.19 -0.04 2.56 2.92 2b3wA13 MET 150 HE3 0.11 0.02 -0.12 -0.04 2.10 2.06 2b3wA13 GLU 151 H -0.31 0.77 0.05 -0.55 8.60 8.56 2b3wA13 GLU 151 HA -0.20 0.03 0.47 -0.75 4.29 3.84 2b3wA13 GLU 151 HB2 -0.81 0.02 0.12 -0.04 2.09 1.39 2b3wA13 GLU 151 HB3 -0.32 0.03 0.16 -0.04 1.99 1.82 2b3wA13 GLU 151 HG2 -0.11 -0.01 -0.11 -0.04 2.34 2.07 2b3wA13 GLU 151 HG3 -0.14 -0.02 0.07 -0.04 2.34 2.20 2b3wA13 LEU 152 H -0.13 0.82 -0.06 -0.55 8.37 8.46 2b3wA13 LEU 152 HA -0.06 -0.00 0.54 -0.75 4.35 4.07 2b3wA13 LEU 152 HB2 -0.04 -0.00 0.12 -0.04 1.64 1.67 2b3wA13 LEU 152 HB3 -0.07 0.11 0.11 -0.04 1.64 1.75 2b3wA13 LEU 152 HG -0.05 -0.02 -0.14 -0.04 1.64 1.39 2b3wA13 LEU 152 HD13 -0.01 -0.02 0.08 -0.04 0.93 0.93 2b3wA13 LEU 152 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 2b3wA13 ARG 153 H -0.12 0.45 -0.32 -0.55 8.46 7.91 2b3wA13 ARG 153 HA -0.16 -0.00 0.44 -0.75 4.34 3.86 2b3wA13 ARG 153 HB2 -0.17 0.08 0.12 -0.04 1.90 1.89 2b3wA13 ARG 153 HB3 -0.10 0.16 0.21 -0.04 1.80 2.02 2b3wA13 ARG 153 HG2 -0.08 -0.03 -0.18 -0.04 1.67 1.33 2b3wA13 ARG 153 HG3 -0.14 -0.06 -0.04 -0.04 1.67 1.39 2b3wA13 ARG 153 HD2 -0.07 -0.03 0.04 -0.04 3.22 3.13 2b3wA13 ARG 153 HD3 -0.09 0.13 -0.13 -0.04 3.22 3.09 2b3wA13 GLU 154 H -0.09 0.46 -0.29 -0.55 8.60 8.13 2b3wA13 GLU 154 HA -0.05 0.02 0.51 -0.75 4.29 4.03 2b3wA13 GLU 154 HB2 -0.06 0.26 0.23 -0.04 2.09 2.48 2b3wA13 GLU 154 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.90 2b3wA13 GLU 154 HG2 -0.08 0.35 0.15 -0.04 2.34 2.71 2b3wA13 GLU 154 HG3 -0.06 -0.07 0.06 -0.04 2.34 2.23 2b3wA13 GLN 155 H -0.06 0.44 -0.13 -0.55 8.47 8.18 2b3wA13 GLN 155 HA -0.02 -0.01 0.43 -0.75 4.36 4.00 2b3wA13 GLN 155 HB2 -0.03 -0.01 0.14 -0.04 2.15 2.21 2b3wA13 GLN 155 HB3 -0.04 0.16 0.23 -0.04 2.02 2.32 2b3wA13 GLN 155 HG2 -0.03 0.03 -0.21 -0.04 2.40 2.15 2b3wA13 GLN 155 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 2b3wA13 GLN 155 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2b3wA13 GLN 155 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2b3wA13 LEU 156 H -0.06 0.71 -0.06 -0.55 8.37 8.41 2b3wA13 LEU 156 HA -0.04 0.00 0.37 -0.75 4.35 3.93 2b3wA13 LEU 156 HB2 -0.10 0.07 0.12 -0.04 1.64 1.68 2b3wA13 LEU 156 HB3 -0.07 -0.03 0.02 -0.04 1.64 1.52 2b3wA13 LEU 156 HG -0.06 0.23 0.04 -0.04 1.64 1.80 2b3wA13 LEU 156 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.67 2b3wA13 LEU 156 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2b3wA13 ALA 157 H -0.05 0.46 -0.40 -0.55 8.40 7.87 2b3wA13 ALA 157 HA -0.03 0.06 0.51 -0.75 4.34 4.12 2b3wA13 ALA 157 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 2b3wA13 ILE 158 H -0.01 0.76 0.12 -0.55 8.25 8.57 2b3wA13 ILE 158 HA 0.02 0.01 0.24 -0.75 4.18 3.69 2b3wA13 ILE 158 HB 0.00 0.05 0.14 -0.04 1.89 2.05 2b3wA13 ILE 158 HG12 0.01 -0.05 0.06 -0.04 1.49 1.47 2b3wA13 ILE 158 HG13 -0.01 0.26 0.20 -0.04 1.21 1.62 2b3wA13 ILE 158 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.84 2b3wA13 ILE 158 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 2b3wA13 GLU 159 H -0.00 0.49 -0.22 -0.55 8.60 8.32 2b3wA13 GLU 159 HA 0.05 0.00 0.44 -0.75 4.29 4.03 2b3wA13 GLU 159 HB2 -0.03 0.14 0.07 -0.04 2.09 2.23 2b3wA13 GLU 159 HB3 -0.08 -0.05 0.04 -0.04 1.99 1.86 2b3wA13 GLU 159 HG2 -0.01 0.13 0.12 -0.04 2.34 2.54 2b3wA13 GLU 159 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 2b3wA13 LYS 160 H 0.01 0.39 -0.29 -0.55 8.42 7.97 2b3wA13 LYS 160 HA 0.03 0.07 0.78 -0.75 4.32 4.46 2b3wA13 LYS 160 HB2 0.00 0.20 0.19 -0.04 1.87 2.23 2b3wA13 LYS 160 HB3 0.02 -0.05 0.10 -0.04 1.79 1.82 2b3wA13 LYS 160 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.38 2b3wA13 LYS 160 HG3 -0.03 -0.08 -0.08 -0.04 1.46 1.23 2b3wA13 LYS 160 HD2 -0.03 0.27 0.09 -0.04 1.69 1.97 2b3wA13 LYS 160 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 2b3wA13 LYS 160 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2b3wA13 LYS 160 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 2b3wA13 LEU 161 H 0.04 0.50 -0.00 -0.55 8.37 8.36 2b3wA13 LEU 161 HA 0.07 0.06 0.52 -0.75 4.35 4.25 2b3wA13 LEU 161 HB2 0.02 0.04 -0.10 -0.04 1.64 1.57 2b3wA13 LEU 161 HB3 0.04 0.00 0.04 -0.04 1.64 1.68 2b3wA13 LEU 161 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 2b3wA13 LEU 161 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2b3wA13 LEU 161 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2b3wA13 GLU 162 H 0.09 0.53 -0.16 -0.55 8.60 8.51 2b3wA13 GLU 162 HA 0.12 0.01 0.46 -0.75 4.29 4.13 2b3wA13 GLU 162 HB2 0.13 0.21 0.20 -0.04 2.09 2.58 2b3wA13 GLU 162 HB3 0.23 0.00 0.09 -0.04 1.99 2.27 2b3wA13 GLU 162 HG2 0.08 0.00 0.07 -0.04 2.34 2.45 2b3wA13 GLU 162 HG3 0.08 0.00 0.03 -0.04 2.34 2.42 2b3wA13 HIS 163 H 0.15 0.22 -0.30 -0.55 8.41 7.93 2b3wA13 HIS 163 HA 0.04 0.10 0.27 -0.75 4.63 4.29 2b3wA13 HIS 163 HB2 -0.01 0.17 -0.45 -0.04 3.26 2.93 2b3wA13 HIS 163 HB3 -0.11 0.07 -0.11 -0.04 3.20 3.00 2b3wA13 HIS 163 HD2 0.01 0.10 0.05 -0.04 6.97 7.09 2b3wA13 HIS 163 HE1 0.03 -0.06 0.01 -0.04 7.75 7.69 2b3wA13 HIS 164 H 0.08 0.21 -0.99 -0.55 8.41 7.17 2b3wA13 HIS 164 HA -0.37 0.11 0.48 -0.75 4.63 4.10 2b3wA13 HIS 164 HB2 -0.20 -0.05 -0.02 -0.04 3.26 2.95 2b3wA13 HIS 164 HB3 -0.23 -0.05 0.03 -0.04 3.20 2.91 2b3wA13 HIS 164 HD2 -0.02 0.14 0.10 -0.04 6.97 7.15 2b3wA13 HIS 164 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 2b3wA13 HIS 165 H -0.05 -0.01 -0.33 -0.55 8.41 7.48 2b3wA13 HIS 165 HA -0.08 0.00 0.48 -0.75 4.63 4.28 2b3wA13 HIS 165 HB2 -0.04 0.03 0.09 -0.04 3.26 3.31 2b3wA13 HIS 165 HB3 -0.00 0.00 -0.04 -0.04 3.20 3.11 2b3wA13 HIS 165 HD2 0.00 0.10 0.09 -0.04 6.97 7.12 2b3wA13 HIS 165 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 2b3wA13 HIS 166 H 0.00 0.19 0.25 -0.55 8.41 8.31 2b3wA13 HIS 166 HA 0.06 0.16 0.94 -0.75 4.63 5.03 2b3wA13 HIS 166 HB2 0.02 -0.01 0.18 -0.04 3.26 3.40 2b3wA13 HIS 166 HB3 0.02 -0.09 0.03 -0.04 3.20 3.12 2b3wA13 HIS 166 HD2 -0.04 0.07 -0.16 -0.04 6.97 6.79 2b3wA13 HIS 166 HE1 0.05 -0.08 0.03 -0.04 7.75 7.70 2b3wA13 HIS 167 H 0.19 0.20 0.10 -0.55 8.41 8.36 2b3wA13 HIS 167 HA -0.03 0.18 0.71 -0.75 4.63 4.74 2b3wA13 HIS 167 HB2 -0.02 0.00 -0.25 -0.04 3.26 2.95 2b3wA13 HIS 167 HB3 -0.20 0.03 0.00 -0.04 3.20 2.99 2b3wA13 HIS 167 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.89 2b3wA13 HIS 167 HE1 -0.06 -0.02 0.03 -0.04 7.75 7.66 2b3wA13 HIS 168 H 0.12 0.09 0.01 -0.55 8.41 8.08 2b3wA13 HIS 168 HA 0.05 0.24 0.56 -0.75 4.63 4.73 2b3wA13 HIS 168 HB2 0.03 0.00 0.04 -0.04 3.26 3.29 2b3wA13 HIS 168 HB3 0.02 0.02 0.07 -0.04 3.20 3.27 2b3wA13 HIS 168 HD2 0.04 -0.03 -0.14 -0.04 6.97 6.81 2b3wA13 HIS 168 HE1 0.01 -0.02 0.00 -0.04 7.75 7.71