============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 33 0.900 10.337 -1.422 -30.409 -99.200 -91.000 TYR 34 0.840 11.598 4.758 -27.983 -99.200 -91.000 HIS 37 0.900 2.157 7.671 -17.042 -99.200 -91.000 TRP 43 1.040 6.412 6.103 -6.377 -99.200 -91.000 TRP6 43 1.020 5.615 4.017 -7.138 -99.200 -91.000 TRP 46 1.040 13.288 2.179 2.089 -99.200 -91.000 TRP6 46 1.020 14.898 3.006 3.604 -99.200 -91.000 PHE 47 1.000 12.571 -8.484 2.273 -99.200 -91.000 PHE 48 1.000 10.078 -3.861 7.755 -99.200 -91.000 TRP 56 1.040 12.062 -4.143 13.788 -99.200 -91.000 TRP6 56 1.020 11.284 -5.223 15.736 -99.200 -91.000 PHE 66 1.000 9.970 1.342 -7.351 -99.200 -91.000 PHE 72 1.000 5.080 -0.102 -9.996 -99.200 -91.000 TRP 73 1.040 4.423 -0.767 -14.431 -99.200 -91.000 TRP6 73 1.020 3.201 -1.853 -16.131 -99.200 -91.000 TYR 76 0.840 3.695 -5.916 -9.479 -99.200 -91.000 HIS 78 0.900 13.128 -8.067 -12.852 -99.200 -91.000 TYR 91 0.840 6.994 -3.431 -0.637 -99.200 -91.000 PHE 94 1.000 9.998 4.432 3.174 -99.200 -91.000 TRP 102 1.040 18.381 14.884 10.297 -99.200 -91.000 TRP6 102 1.020 19.702 15.127 12.237 -99.200 -91.000 TRP 113 1.040 -6.160 4.396 6.417 -99.200 -91.000 TRP6 113 1.020 -4.634 5.395 4.928 -99.200 -91.000 PHE 129 1.000 -8.824 -7.245 -3.002 -99.200 -91.000 TRP 130 1.040 1.105 -4.838 -5.148 -99.200 -91.000 TRP6 130 1.020 1.881 -4.136 -3.034 -99.200 -91.000 PHE 142 1.000 -5.242 5.104 -2.254 -99.200 -91.000 TYR 145 0.840 -8.123 15.195 -2.226 -99.200 -91.000 TRP 166 1.040 3.616 3.730 6.293 -99.200 -91.000 TRP6 166 1.020 5.841 4.514 6.240 -99.200 -91.000 HIS 178 0.900 -12.552 10.643 -0.601 -99.200 -91.000 TYR 183 0.840 -6.697 -0.265 -0.109 -99.200 -91.000 TYR 197 0.840 -6.256 5.558 11.126 -99.200 -91.000 HIS 200 0.900 4.129 8.711 16.510 -99.200 -91.000 PHE 215 1.000 -10.668 3.382 12.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gpqA1 MET 1 HA -0.00 -0.08 0.21 -0.75 4.52 3.89 2gpqA1 MET 1 HB2 -0.00 -0.03 -0.04 -0.04 2.15 2.04 2gpqA1 MET 1 HB3 -0.00 -0.01 0.04 -0.04 2.03 2.02 2gpqA1 MET 1 HG2 -0.00 -0.01 -0.00 -0.04 2.63 2.58 2gpqA1 MET 1 HG3 -0.00 0.00 0.08 -0.04 2.56 2.60 2gpqA1 MET 1 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.00 2gpqA1 ALA 2 H -0.00 0.15 0.04 -0.55 8.40 8.05 2gpqA1 ALA 2 HA -0.00 0.03 0.44 -0.75 4.34 4.05 2gpqA1 ALA 2 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 2gpqA1 THR 3 H -0.00 0.21 0.10 -0.55 8.28 8.03 2gpqA1 THR 3 HA -0.00 0.17 0.97 -0.75 4.39 4.78 2gpqA1 THR 3 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 2gpqA1 THR 3 HG23 -0.00 0.00 0.08 -0.04 1.22 1.27 2gpqA1 VAL 4 H -0.00 0.20 0.10 -0.55 8.24 7.98 2gpqA1 VAL 4 HA -0.00 0.15 0.83 -0.75 4.13 4.35 2gpqA1 VAL 4 HB -0.00 0.03 -0.02 -0.04 2.12 2.09 2gpqA1 VAL 4 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.84 2gpqA1 VAL 4 HG23 -0.00 -0.01 0.11 -0.04 0.95 1.01 2gpqA1 GLU 5 H -0.00 0.27 0.19 -0.55 8.60 8.51 2gpqA1 GLU 5 HA -0.00 0.21 0.87 -0.75 4.29 4.62 2gpqA1 GLU 5 HB2 -0.00 0.00 -0.06 -0.04 2.09 1.99 2gpqA1 GLU 5 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.97 2gpqA1 GLU 5 HG2 -0.00 0.10 -0.28 -0.04 2.34 2.12 2gpqA1 GLU 5 HG3 -0.00 -0.03 -0.45 -0.04 2.34 1.81 2gpqA1 PRO 6 HA -0.00 0.04 0.44 -0.51 4.44 4.41 2gpqA1 PRO 6 HB2 -0.00 0.02 0.13 -0.04 2.28 2.39 2gpqA1 PRO 6 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2gpqA1 PRO 6 HG2 -0.00 0.03 0.16 -0.04 2.03 2.18 2gpqA1 PRO 6 HG3 -0.00 0.03 0.11 -0.04 2.03 2.12 2gpqA1 PRO 6 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 2gpqA1 PRO 6 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 2gpqA1 GLU 7 H -0.00 0.32 0.26 -0.55 8.60 8.63 2gpqA1 GLU 7 HA -0.00 -0.00 0.44 -0.75 4.29 3.97 2gpqA1 GLU 7 HB2 -0.00 0.19 -0.25 -0.04 2.09 1.98 2gpqA1 GLU 7 HB3 -0.00 -0.02 -0.14 -0.04 1.99 1.79 2gpqA1 GLU 7 HG2 -0.00 -0.02 -0.24 -0.04 2.34 2.04 2gpqA1 GLU 7 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2gpqA1 THR 8 H -0.00 0.17 0.11 -0.55 8.28 8.01 2gpqA1 THR 8 HA -0.00 0.16 0.98 -0.75 4.39 4.77 2gpqA1 THR 8 HB -0.00 0.10 -0.06 -0.04 4.32 4.31 2gpqA1 THR 8 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 2gpqA1 THR 9 H -0.00 0.13 0.13 -0.55 8.28 7.99 2gpqA1 THR 9 HA -0.00 0.11 0.55 -0.75 4.39 4.30 2gpqA1 THR 9 HB -0.00 -0.02 0.08 -0.04 4.32 4.33 2gpqA1 THR 9 HG23 -0.00 0.04 -0.02 -0.04 1.22 1.19 2gpqA1 PRO 10 HA -0.00 -0.01 0.35 -0.51 4.44 4.27 2gpqA1 PRO 10 HB2 -0.00 0.00 0.00 -0.04 2.28 2.24 2gpqA1 PRO 10 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 2gpqA1 PRO 10 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2gpqA1 PRO 10 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 2gpqA1 PRO 10 HD2 -0.00 0.07 0.19 -0.04 3.68 3.89 2gpqA1 PRO 10 HD3 -0.00 0.17 0.26 -0.04 3.65 4.04 2gpqA1 THR 11 H -0.01 0.07 0.15 -0.55 8.28 7.94 2gpqA1 THR 11 HA -0.00 0.14 0.59 -0.75 4.39 4.36 2gpqA1 THR 11 HB -0.01 0.04 0.06 -0.04 4.32 4.37 2gpqA1 THR 11 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 2gpqA1 PRO 12 HA -0.01 -0.01 0.34 -0.51 4.44 4.25 2gpqA1 PRO 12 HB2 -0.00 -0.01 0.00 -0.04 2.28 2.23 2gpqA1 PRO 12 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 2gpqA1 PRO 12 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 2gpqA1 PRO 12 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2gpqA1 PRO 12 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 2gpqA1 PRO 12 HD3 -0.00 0.42 0.37 -0.04 3.65 4.40 2gpqA1 ASN 13 H -0.01 0.15 0.18 -0.55 8.53 8.31 2gpqA1 ASN 13 HA -0.01 0.19 0.84 -0.75 4.76 5.03 2gpqA1 ASN 13 HB2 -0.01 0.03 0.03 -0.04 2.88 2.89 2gpqA1 ASN 13 HB3 -0.01 0.10 -0.11 -0.04 2.79 2.73 2gpqA1 ASN 13 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.83 2gpqA1 ASN 13 HD22 -0.01 0.07 -0.20 -0.04 7.74 7.56 2gpqA1 PRO 14 HA -0.01 0.11 0.48 -0.51 4.44 4.51 2gpqA1 PRO 14 HB2 -0.01 0.07 -0.07 -0.04 2.28 2.23 2gpqA1 PRO 14 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 2gpqA1 PRO 14 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 2gpqA1 PRO 14 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 2gpqA1 PRO 14 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 2gpqA1 PRO 14 HD3 -0.01 0.16 0.14 -0.04 3.65 3.90 2gpqA1 PRO 15 HA -0.01 -0.01 0.46 -0.51 4.44 4.38 2gpqA1 PRO 15 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.25 2gpqA1 PRO 15 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2gpqA1 PRO 15 HG2 -0.01 0.02 0.14 -0.04 2.03 2.15 2gpqA1 PRO 15 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2gpqA1 PRO 15 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2gpqA1 PRO 15 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 2gpqA1 THR 16 H -0.01 0.01 0.17 -0.55 8.28 7.90 2gpqA1 THR 16 HA -0.01 0.14 0.48 -0.75 4.39 4.24 2gpqA1 THR 16 HB -0.02 -0.11 -0.07 -0.04 4.32 4.08 2gpqA1 THR 16 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.06 2gpqA1 THR 17 H -0.01 0.11 0.16 -0.55 8.28 7.99 2gpqA1 THR 17 HA -0.01 0.03 0.29 -0.75 4.39 3.95 2gpqA1 THR 17 HB -0.01 0.27 0.22 -0.04 4.32 4.76 2gpqA1 THR 17 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 2gpqA1 GLU 18 H -0.02 0.05 -0.15 -0.55 8.60 7.93 2gpqA1 GLU 18 HA -0.05 0.29 0.85 -0.75 4.29 4.63 2gpqA1 GLU 18 HB2 -0.05 0.06 -0.21 -0.04 2.09 1.85 2gpqA1 GLU 18 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 2gpqA1 GLU 18 HG2 -0.08 -0.03 0.16 -0.04 2.34 2.35 2gpqA1 GLU 18 HG3 -0.10 0.11 0.14 -0.04 2.34 2.45 2gpqA1 GLU 19 H -0.02 0.07 -0.26 -0.55 8.60 7.84 2gpqA1 GLU 19 HA -0.03 0.28 0.84 -0.75 4.29 4.62 2gpqA1 GLU 19 HB2 -0.02 -0.09 0.03 -0.04 2.09 1.97 2gpqA1 GLU 19 HB3 -0.02 0.07 0.17 -0.04 1.99 2.17 2gpqA1 GLU 19 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 2gpqA1 GLU 19 HG3 -0.03 0.11 -0.01 -0.04 2.34 2.38 2gpqA1 GLU 20 H -0.03 0.18 -0.26 -0.55 8.60 7.95 2gpqA1 GLU 20 HA -0.02 0.06 0.29 -0.75 4.29 3.87 2gpqA1 GLU 20 HB2 -0.03 0.15 -0.31 -0.04 2.09 1.86 2gpqA1 GLU 20 HB3 -0.04 -0.03 0.16 -0.04 1.99 2.04 2gpqA1 GLU 20 HG2 -0.04 0.01 -0.14 -0.04 2.34 2.13 2gpqA1 GLU 20 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.20 2gpqA1 LYS 21 H 0.01 0.23 0.02 -0.55 8.42 8.13 2gpqA1 LYS 21 HA -0.03 0.17 0.78 -0.75 4.32 4.48 2gpqA1 LYS 21 HB2 -0.00 -0.17 -0.25 -0.04 1.87 1.41 2gpqA1 LYS 21 HB3 0.00 0.10 -0.20 -0.04 1.79 1.65 2gpqA1 LYS 21 HG2 -0.02 0.20 0.00 -0.04 1.46 1.61 2gpqA1 LYS 21 HG3 -0.01 -0.10 -0.13 -0.04 1.46 1.18 2gpqA1 LYS 21 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 2gpqA1 LYS 21 HD3 -0.01 0.09 -0.01 -0.04 1.68 1.70 2gpqA1 LYS 21 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2gpqA1 LYS 21 HE3 -0.02 0.01 0.06 -0.04 2.99 3.00 2gpqA1 THR 22 H -0.04 0.17 0.09 -0.55 8.28 7.96 2gpqA1 THR 22 HA -0.09 0.08 0.72 -0.75 4.39 4.34 2gpqA1 THR 22 HB -0.04 0.01 0.19 -0.04 4.32 4.44 2gpqA1 THR 22 HG23 -0.11 -0.00 -0.01 -0.04 1.22 1.05 2gpqA1 GLU 23 H 0.09 0.20 0.12 -0.55 8.60 8.46 2gpqA1 GLU 23 HA 0.05 -0.03 0.32 -0.75 4.29 3.88 2gpqA1 GLU 23 HB2 0.02 -0.04 -0.27 -0.04 2.09 1.76 2gpqA1 GLU 23 HB3 0.00 0.17 0.01 -0.04 1.99 2.14 2gpqA1 GLU 23 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 2gpqA1 GLU 23 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 2gpqA1 SER 24 H 0.01 -0.00 -0.01 -0.55 8.46 7.91 2gpqA1 SER 24 HA -0.00 0.20 0.61 -0.75 4.49 4.55 2gpqA1 SER 24 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.92 2gpqA1 SER 24 HB3 0.00 0.11 -0.15 -0.04 3.93 3.86 2gpqA1 ASN 25 H -0.00 0.17 0.01 -0.55 8.53 8.16 2gpqA1 ASN 25 HA -0.02 -0.02 0.46 -0.75 4.76 4.43 2gpqA1 ASN 25 HB2 -0.01 0.00 0.03 -0.04 2.88 2.86 2gpqA1 ASN 25 HB3 -0.01 0.24 0.12 -0.04 2.79 3.10 2gpqA1 ASN 25 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 2gpqA1 ASN 25 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 2gpqA1 GLN 26 H -0.04 0.11 0.10 -0.55 8.47 8.09 2gpqA1 GLN 26 HA -0.03 0.23 0.63 -0.75 4.36 4.44 2gpqA1 GLN 26 HB2 -0.02 -0.09 -0.04 -0.04 2.15 1.96 2gpqA1 GLN 26 HB3 -0.03 0.01 0.21 -0.04 2.02 2.17 2gpqA1 GLN 26 HG2 -0.00 0.05 -0.19 -0.04 2.40 2.22 2gpqA1 GLN 26 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.35 2gpqA1 GLN 26 HE21 -0.01 -0.05 0.09 -0.04 6.97 6.95 2gpqA1 GLN 26 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2gpqA1 GLU 27 H -0.06 0.08 0.08 -0.55 8.60 8.15 2gpqA1 GLU 27 HA -0.30 0.22 0.90 -0.75 4.29 4.36 2gpqA1 GLU 27 HB2 -0.07 0.03 0.05 -0.04 2.09 2.06 2gpqA1 GLU 27 HB3 -0.16 -0.03 0.13 -0.04 1.99 1.89 2gpqA1 GLU 27 HG2 -0.08 0.06 0.01 -0.04 2.34 2.28 2gpqA1 GLU 27 HG3 -0.19 0.09 -0.02 -0.04 2.34 2.18 2gpqA1 VAL 28 H -0.30 0.15 0.13 -0.55 8.24 7.67 2gpqA1 VAL 28 HA 0.36 0.02 0.27 -0.75 4.13 4.02 2gpqA1 VAL 28 HB 0.09 -0.04 0.00 -0.04 2.12 2.14 2gpqA1 VAL 28 HG13 0.01 0.01 -0.20 -0.04 0.97 0.76 2gpqA1 VAL 28 HG23 0.04 0.00 0.05 -0.04 0.95 1.01 2gpqA1 ALA 29 H 0.13 -0.02 -0.34 -0.55 8.40 7.62 2gpqA1 ALA 29 HA 0.03 0.23 0.84 -0.75 4.34 4.68 2gpqA1 ALA 29 HB3 0.00 0.01 -0.12 -0.04 1.41 1.26 2gpqA1 ASN 30 H 0.15 0.10 0.04 -0.55 8.53 8.28 2gpqA1 ASN 30 HA 0.01 0.21 0.52 -0.75 4.76 4.75 2gpqA1 ASN 30 HB2 0.02 -0.01 -0.11 -0.04 2.88 2.75 2gpqA1 ASN 30 HB3 0.00 -0.09 0.05 -0.04 2.79 2.71 2gpqA1 ASN 30 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 2gpqA1 ASN 30 HD22 0.01 -0.06 -0.15 -0.04 7.74 7.50 2gpqA1 PRO 31 HA -0.17 0.08 0.33 -0.51 4.44 4.16 2gpqA1 PRO 31 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 2gpqA1 PRO 31 HB3 -0.05 0.05 0.11 -0.04 2.02 2.08 2gpqA1 PRO 31 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 2gpqA1 PRO 31 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 2gpqA1 PRO 31 HD2 -0.01 0.14 0.22 -0.04 3.68 3.98 2gpqA1 PRO 31 HD3 -0.04 0.17 0.13 -0.04 3.65 3.87 2gpqA1 GLU 32 H -0.00 0.05 -0.64 -0.55 8.60 7.46 2gpqA1 GLU 32 HA -0.00 0.08 0.46 -0.75 4.29 4.07 2gpqA1 GLU 32 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 2gpqA1 GLU 32 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2gpqA1 GLU 32 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 2gpqA1 GLU 32 HG3 -0.02 0.03 0.10 -0.04 2.34 2.41 2gpqA1 HIS 33 H -0.33 0.56 0.19 -0.55 8.41 8.28 2gpqA1 HIS 33 HA -0.22 0.15 0.71 -0.75 4.63 4.52 2gpqA1 HIS 33 HB2 -0.66 0.09 0.13 -0.04 3.26 2.79 2gpqA1 HIS 33 HB3 -0.47 -0.01 0.22 -0.04 3.20 2.90 2gpqA1 HIS 33 HD2 -0.11 0.03 0.07 -0.04 6.97 6.91 2gpqA1 HIS 33 HE1 -0.07 -0.24 0.00 -0.04 7.75 7.40 2gpqA1 TYR 34 H -0.04 0.01 -0.59 -0.55 8.29 7.12 2gpqA1 TYR 34 HA -0.02 0.07 0.26 -0.75 4.56 4.11 2gpqA1 TYR 34 HB2 0.00 -0.04 0.17 -0.04 3.06 3.14 2gpqA1 TYR 34 HB3 0.01 0.18 0.30 -0.04 2.98 3.43 2gpqA1 TYR 34 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 2gpqA1 TYR 34 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2gpqA1 ILE 35 H 0.03 0.22 0.01 -0.55 8.25 7.97 2gpqA1 ILE 35 HA 0.06 0.19 0.88 -0.75 4.18 4.55 2gpqA1 ILE 35 HB -0.05 0.03 0.15 -0.04 1.89 1.98 2gpqA1 ILE 35 HG12 0.06 -0.20 -0.15 -0.04 1.49 1.16 2gpqA1 ILE 35 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.19 2gpqA1 ILE 35 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.66 2gpqA1 ILE 35 HD13 0.06 0.03 -0.04 -0.04 0.88 0.89 2gpqA1 LYS 36 H 0.00 0.30 0.12 -0.55 8.42 8.30 2gpqA1 LYS 36 HA -0.09 0.10 0.96 -0.75 4.32 4.54 2gpqA1 LYS 36 HB2 -0.01 0.06 0.02 -0.04 1.87 1.90 2gpqA1 LYS 36 HB3 -0.02 -0.10 -0.01 -0.04 1.79 1.61 2gpqA1 LYS 36 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.31 2gpqA1 LYS 36 HG3 -0.02 0.05 -0.43 -0.04 1.46 1.02 2gpqA1 LYS 36 HD2 0.05 -0.04 -0.68 -0.04 1.69 0.98 2gpqA1 LYS 36 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 2gpqA1 LYS 36 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.86 2gpqA1 LYS 36 HE3 0.06 0.06 -0.06 -0.04 2.99 3.01 2gpqA1 HIS 37 H -0.03 0.00 0.15 -0.55 8.41 7.99 2gpqA1 HIS 37 HA -0.04 0.27 0.69 -0.75 4.63 4.79 2gpqA1 HIS 37 HB2 -0.15 0.01 0.09 -0.04 3.26 3.18 2gpqA1 HIS 37 HB3 -0.03 -0.17 0.09 -0.04 3.20 3.05 2gpqA1 HIS 37 HD2 0.04 -0.03 -0.04 -0.04 6.97 6.89 2gpqA1 HIS 37 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2gpqA1 PRO 38 HA -0.01 0.06 0.64 -0.51 4.44 4.62 2gpqA1 PRO 38 HB2 -0.03 0.10 0.03 -0.04 2.28 2.34 2gpqA1 PRO 38 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2gpqA1 PRO 38 HG2 -0.10 0.03 0.18 -0.04 2.03 2.10 2gpqA1 PRO 38 HG3 -0.01 0.05 0.13 -0.04 2.03 2.16 2gpqA1 PRO 38 HD2 -0.13 0.06 0.23 -0.04 3.68 3.80 2gpqA1 PRO 38 HD3 0.08 0.29 0.34 -0.04 3.65 4.32 2gpqA1 LEU 39 H 0.03 0.27 0.31 -0.55 8.37 8.42 2gpqA1 LEU 39 HA 0.03 0.10 0.64 -0.75 4.35 4.36 2gpqA1 LEU 39 HB2 0.17 0.18 -0.04 -0.04 1.64 1.92 2gpqA1 LEU 39 HB3 0.36 -0.03 0.07 -0.04 1.64 1.99 2gpqA1 LEU 39 HG 0.17 -0.11 -0.12 -0.04 1.64 1.53 2gpqA1 LEU 39 HD13 0.25 -0.03 -0.41 -0.04 0.93 0.70 2gpqA1 LEU 39 HD23 0.44 0.03 -0.06 -0.04 0.89 1.26 2gpqA1 GLN 40 H 0.07 0.15 0.18 -0.55 8.47 8.32 2gpqA1 GLN 40 HA 0.03 0.08 0.42 -0.75 4.36 4.13 2gpqA1 GLN 40 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 2gpqA1 GLN 40 HB3 0.02 -0.01 0.11 -0.04 2.02 2.11 2gpqA1 GLN 40 HG2 0.02 0.03 0.16 -0.04 2.40 2.57 2gpqA1 GLN 40 HG3 0.01 0.00 0.08 -0.04 2.39 2.44 2gpqA1 GLN 40 HE21 -0.04 0.03 0.02 -0.04 6.97 6.94 2gpqA1 GLN 40 HE22 -0.03 0.01 0.07 -0.04 7.69 7.70 2gpqA1 ASN 41 H 0.18 0.05 -0.16 -0.55 8.53 8.05 2gpqA1 ASN 41 HA 0.11 0.21 0.80 -0.75 4.76 5.13 2gpqA1 ASN 41 HB2 0.10 0.01 -0.15 -0.04 2.88 2.80 2gpqA1 ASN 41 HB3 0.21 0.03 -0.09 -0.04 2.79 2.91 2gpqA1 ASN 41 HD21 0.07 0.22 0.18 -0.04 7.03 7.46 2gpqA1 ASN 41 HD22 0.07 -0.04 0.10 -0.04 7.74 7.83 2gpqA1 ARG 42 H 0.17 0.15 0.18 -0.55 8.46 8.40 2gpqA1 ARG 42 HA 0.05 0.20 1.13 -0.75 4.34 4.97 2gpqA1 ARG 42 HB2 0.01 0.00 -0.15 -0.04 1.90 1.72 2gpqA1 ARG 42 HB3 0.05 0.05 -0.01 -0.04 1.80 1.85 2gpqA1 ARG 42 HG2 0.10 -0.00 0.19 -0.04 1.67 1.91 2gpqA1 ARG 42 HG3 0.11 -0.18 0.08 -0.04 1.67 1.64 2gpqA1 ARG 42 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.22 2gpqA1 ARG 42 HD3 0.04 0.02 -0.07 -0.04 3.22 3.16 2gpqA1 TRP 43 H -0.37 0.62 0.37 -0.55 7.97 8.04 2gpqA1 TRP 43 HA 0.05 0.15 1.11 -0.75 4.62 5.18 2gpqA1 TRP 43 HB2 0.08 0.03 -0.14 -0.04 3.23 3.16 2gpqA1 TRP 43 HB3 0.04 0.03 -0.22 -0.04 3.23 3.04 2gpqA1 TRP 43 HD1 0.07 -0.11 -0.46 -0.04 7.22 6.68 2gpqA1 TRP 43 HE1 0.07 -0.02 -0.08 -0.04 10.20 10.13 2gpqA1 TRP 43 HE3 0.30 0.04 -0.11 -0.04 7.59 7.78 2gpqA1 TRP 43 HZ2 0.05 -0.05 -0.11 -0.04 7.44 7.30 2gpqA1 TRP 43 HZ3 -0.67 0.01 -0.07 -0.04 7.13 6.36 2gpqA1 TRP 43 HH2 -1.00 -0.01 -0.09 -0.04 7.19 6.05 2gpqA1 ALA 44 H 0.17 0.59 0.34 -0.55 8.40 8.95 2gpqA1 ALA 44 HA -0.38 -0.05 1.05 -0.75 4.34 4.21 2gpqA1 ALA 44 HB3 0.13 0.01 0.01 -0.04 1.41 1.52 2gpqA1 LEU 45 H -0.20 0.82 0.55 -0.55 8.37 9.00 2gpqA1 LEU 45 HA 0.34 0.39 1.31 -0.75 4.35 5.63 2gpqA1 LEU 45 HB2 0.49 0.03 0.05 -0.04 1.64 2.18 2gpqA1 LEU 45 HB3 0.22 -0.06 0.06 -0.04 1.64 1.83 2gpqA1 LEU 45 HG 0.09 -0.25 0.27 -0.04 1.64 1.71 2gpqA1 LEU 45 HD13 0.15 -0.01 -0.26 -0.04 0.93 0.78 2gpqA1 LEU 45 HD23 0.28 -0.00 -0.09 -0.04 0.89 1.03 2gpqA1 TRP 46 H 0.60 0.84 0.47 -0.55 7.97 9.33 2gpqA1 TRP 46 HA 0.21 0.04 1.05 -0.75 4.62 5.17 2gpqA1 TRP 46 HB2 0.34 -0.10 0.09 -0.04 3.23 3.51 2gpqA1 TRP 46 HB3 0.32 0.08 0.00 -0.04 3.23 3.60 2gpqA1 TRP 46 HD1 -0.28 0.00 -0.39 -0.04 7.22 6.51 2gpqA1 TRP 46 HE1 0.10 -0.01 -0.20 -0.04 10.20 10.05 2gpqA1 TRP 46 HE3 0.26 0.03 -0.16 -0.04 7.59 7.67 2gpqA1 TRP 46 HZ2 0.30 0.07 -0.14 -0.04 7.44 7.63 2gpqA1 TRP 46 HZ3 0.16 0.02 -0.13 -0.04 7.13 7.14 2gpqA1 TRP 46 HH2 0.16 0.00 -0.14 -0.04 7.19 7.17 2gpqA1 PHE 47 H 0.50 0.81 0.47 -0.55 8.34 9.57 2gpqA1 PHE 47 HA 0.30 0.20 1.30 -0.75 4.62 5.67 2gpqA1 PHE 47 HB2 0.16 -0.05 -0.05 -0.04 3.15 3.16 2gpqA1 PHE 47 HB3 0.14 -0.02 0.06 -0.04 3.06 3.20 2gpqA1 PHE 47 HD2 0.10 -0.05 -0.08 -0.04 7.28 7.20 2gpqA1 PHE 47 HE2 0.04 0.12 -0.01 -0.04 7.38 7.49 2gpqA1 PHE 47 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 2gpqA1 PHE 48 H -0.43 0.56 0.25 -0.55 8.34 8.18 2gpqA1 PHE 48 HA 0.04 0.29 1.14 -0.75 4.62 5.34 2gpqA1 PHE 48 HB2 0.17 0.06 -0.12 -0.04 3.15 3.21 2gpqA1 PHE 48 HB3 0.21 -0.06 -0.11 -0.04 3.06 3.06 2gpqA1 PHE 48 HD2 0.14 -0.03 -0.26 -0.04 7.28 7.09 2gpqA1 PHE 48 HE2 -0.04 -0.03 -0.21 -0.04 7.38 7.06 2gpqA1 PHE 48 HZ -0.07 -0.01 -0.17 -0.04 7.32 7.03 2gpqA1 LYS 49 H 0.09 0.44 0.24 -0.55 8.42 8.64 2gpqA1 LYS 49 HA -0.15 0.24 1.12 -0.75 4.32 4.78 2gpqA1 LYS 49 HB2 0.02 0.16 -0.10 -0.04 1.87 1.90 2gpqA1 LYS 49 HB3 -0.26 -0.10 -0.04 -0.04 1.79 1.36 2gpqA1 LYS 49 HG2 0.20 0.04 0.13 -0.04 1.46 1.78 2gpqA1 LYS 49 HG3 0.13 -0.07 -0.07 -0.04 1.46 1.42 2gpqA1 LYS 49 HD2 0.45 0.00 -0.07 -0.04 1.69 2.03 2gpqA1 LYS 49 HD3 0.28 -0.01 -0.03 -0.04 1.68 1.88 2gpqA1 LYS 49 HE2 0.12 0.06 -0.19 -0.04 2.99 2.93 2gpqA1 LYS 49 HE3 0.16 0.01 -0.11 -0.04 2.99 3.00 2gpqA1 ASN 50 H 0.09 0.40 0.22 -0.55 8.53 8.68 2gpqA1 ASN 50 HA 0.22 0.09 0.73 -0.75 4.76 5.05 2gpqA1 ASN 50 HB2 0.30 0.07 -0.01 -0.04 2.88 3.19 2gpqA1 ASN 50 HB3 0.51 -0.15 0.02 -0.04 2.79 3.12 2gpqA1 ASN 50 HD21 0.04 -0.08 0.13 -0.04 7.03 7.08 2gpqA1 ASN 50 HD22 0.09 0.05 0.41 -0.04 7.74 8.25 2gpqA1 ASP 51 H 0.12 0.18 0.12 -0.55 8.40 8.26 2gpqA1 ASP 51 HA 0.07 0.20 0.79 -0.75 4.63 4.95 2gpqA1 ASP 51 HB2 0.07 -0.02 0.07 -0.04 2.71 2.79 2gpqA1 ASP 51 HB3 0.06 0.00 -0.08 -0.04 2.70 2.64 2gpqA1 LYS 52 H 0.05 0.19 0.10 -0.55 8.42 8.20 2gpqA1 LYS 52 HA 0.06 0.09 0.40 -0.75 4.32 4.11 2gpqA1 LYS 52 HB2 0.04 -0.00 0.20 -0.04 1.87 2.06 2gpqA1 LYS 52 HB3 0.03 0.03 0.22 -0.04 1.79 2.03 2gpqA1 LYS 52 HG2 0.03 0.00 0.05 -0.04 1.46 1.50 2gpqA1 LYS 52 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 2gpqA1 LYS 52 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 2gpqA1 LYS 52 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 2gpqA1 LYS 52 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2gpqA1 LYS 52 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 2gpqA1 SER 53 H 0.05 0.77 0.35 -0.55 8.46 9.08 2gpqA1 SER 53 HA 0.02 0.02 0.36 -0.75 4.49 4.13 2gpqA1 SER 53 HB2 0.02 -0.03 -0.07 -0.04 3.95 3.82 2gpqA1 SER 53 HB3 0.02 0.12 0.24 -0.04 3.93 4.27 2gpqA1 LYS 54 H 0.04 0.25 0.13 -0.55 8.42 8.28 2gpqA1 LYS 54 HA -0.01 0.20 0.97 -0.75 4.32 4.72 2gpqA1 LYS 54 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 2gpqA1 LYS 54 HB3 0.00 -0.02 0.12 -0.04 1.79 1.85 2gpqA1 LYS 54 HG2 0.01 0.06 -0.12 -0.04 1.46 1.37 2gpqA1 LYS 54 HG3 0.02 -0.13 -0.28 -0.04 1.46 1.03 2gpqA1 LYS 54 HD2 0.04 0.05 -0.04 -0.04 1.69 1.69 2gpqA1 LYS 54 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 2gpqA1 LYS 54 HE2 0.04 0.03 -0.06 -0.04 2.99 2.97 2gpqA1 LYS 54 HE3 0.04 -0.07 -0.10 -0.04 2.99 2.82 2gpqA1 THR 55 H -0.08 0.13 0.17 -0.55 8.28 7.96 2gpqA1 THR 55 HA -0.13 0.21 0.72 -0.75 4.39 4.44 2gpqA1 THR 55 HB -0.85 -0.04 0.13 -0.04 4.32 3.52 2gpqA1 THR 55 HG23 -0.23 0.05 0.00 -0.04 1.22 1.00 2gpqA1 TRP 56 H -0.19 0.20 0.14 -0.55 7.97 7.57 2gpqA1 TRP 56 HA 0.11 0.25 0.27 -0.75 4.62 4.50 2gpqA1 TRP 56 HB2 0.21 0.06 -0.18 -0.04 3.23 3.28 2gpqA1 TRP 56 HB3 0.14 0.05 -0.04 -0.04 3.23 3.34 2gpqA1 TRP 56 HD1 -0.15 0.05 -0.27 -0.04 7.22 6.81 2gpqA1 TRP 56 HE1 -0.10 0.04 -0.06 -0.04 10.20 10.05 2gpqA1 TRP 56 HE3 0.04 0.03 0.06 -0.04 7.59 7.68 2gpqA1 TRP 56 HZ2 -0.04 0.03 -0.03 -0.04 7.44 7.37 2gpqA1 TRP 56 HZ3 0.01 0.05 -0.00 -0.04 7.13 7.14 2gpqA1 TRP 56 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 2gpqA1 GLN 57 H -1.00 0.06 -0.13 -0.55 8.47 6.85 2gpqA1 GLN 57 HA 0.03 0.11 0.29 -0.75 4.36 4.03 2gpqA1 GLN 57 HB2 -0.33 -0.03 -0.02 -0.04 2.15 1.73 2gpqA1 GLN 57 HB3 -0.12 0.08 0.01 -0.04 2.02 1.95 2gpqA1 GLN 57 HG2 -0.06 0.06 -0.01 -0.04 2.40 2.35 2gpqA1 GLN 57 HG3 -1.07 -0.11 0.03 -0.04 2.39 1.19 2gpqA1 GLN 57 HE21 -1.37 -0.12 0.02 -0.04 6.97 5.46 2gpqA1 GLN 57 HE22 -0.45 0.05 -0.01 -0.04 7.69 7.25 2gpqA1 ALA 58 H -0.12 0.03 -0.63 -0.55 8.40 7.13 2gpqA1 ALA 58 HA 0.00 0.17 0.67 -0.75 4.34 4.43 2gpqA1 ALA 58 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 2gpqA1 ASN 59 H 0.08 0.15 -0.21 -0.55 8.53 8.01 2gpqA1 ASN 59 HA 0.12 0.15 0.71 -0.75 4.76 4.99 2gpqA1 ASN 59 HB2 0.11 -0.08 0.11 -0.04 2.88 2.97 2gpqA1 ASN 59 HB3 0.20 0.05 0.22 -0.04 2.79 3.22 2gpqA1 ASN 59 HD21 0.18 -0.03 0.08 -0.04 7.03 7.22 2gpqA1 ASN 59 HD22 0.18 0.05 0.16 -0.04 7.74 8.09 2gpqA1 LEU 60 H 0.15 0.13 -0.76 -0.55 8.37 7.34 2gpqA1 LEU 60 HA 0.34 -0.01 0.58 -0.75 4.35 4.51 2gpqA1 LEU 60 HB2 0.19 0.12 0.01 -0.04 1.64 1.92 2gpqA1 LEU 60 HB3 0.23 -0.02 0.03 -0.04 1.64 1.83 2gpqA1 LEU 60 HG 0.28 -0.04 -0.11 -0.04 1.64 1.72 2gpqA1 LEU 60 HD13 0.27 -0.01 -0.08 -0.04 0.93 1.06 2gpqA1 LEU 60 HD23 0.59 0.00 -0.23 -0.04 0.89 1.22 2gpqA1 ARG 61 H 0.36 0.49 0.39 -0.55 8.46 9.15 2gpqA1 ARG 61 HA 0.14 0.12 0.97 -0.75 4.34 4.82 2gpqA1 ARG 61 HB2 0.38 0.14 0.18 -0.04 1.90 2.55 2gpqA1 ARG 61 HB3 0.19 -0.00 -0.00 -0.04 1.80 1.94 2gpqA1 ARG 61 HG2 0.13 0.08 -0.09 -0.04 1.67 1.74 2gpqA1 ARG 61 HG3 0.18 0.01 -0.11 -0.04 1.67 1.70 2gpqA1 ARG 61 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.24 2gpqA1 ARG 61 HD3 0.07 0.03 0.03 -0.04 3.22 3.31 2gpqA1 LEU 62 H 0.02 0.19 0.18 -0.55 8.37 8.21 2gpqA1 LEU 62 HA -0.04 0.00 0.98 -0.75 4.35 4.54 2gpqA1 LEU 62 HB2 -0.24 0.00 0.08 -0.04 1.64 1.44 2gpqA1 LEU 62 HB3 -0.22 0.04 -0.08 -0.04 1.64 1.34 2gpqA1 LEU 62 HG -0.71 -0.01 -0.08 -0.04 1.64 0.80 2gpqA1 LEU 62 HD13 -0.60 -0.05 -0.05 -0.04 0.93 0.19 2gpqA1 LEU 62 HD23 -1.66 -0.01 -0.13 -0.04 0.89 -0.95 2gpqA1 ILE 63 H 0.01 0.34 0.35 -0.55 8.25 8.40 2gpqA1 ILE 63 HA -0.01 0.19 0.83 -0.75 4.18 4.43 2gpqA1 ILE 63 HB 0.07 0.01 0.13 -0.04 1.89 2.06 2gpqA1 ILE 63 HG12 -0.03 0.05 -0.14 -0.04 1.49 1.33 2gpqA1 ILE 63 HG13 0.21 -0.06 -0.12 -0.04 1.21 1.20 2gpqA1 ILE 63 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2gpqA1 ILE 63 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.71 2gpqA1 SER 64 H -0.04 0.46 0.36 -0.55 8.46 8.69 2gpqA1 SER 64 HA -0.09 0.06 0.38 -0.75 4.49 4.08 2gpqA1 SER 64 HB2 0.07 -0.01 0.01 -0.04 3.95 3.98 2gpqA1 SER 64 HB3 0.03 0.12 0.24 -0.04 3.93 4.27 2gpqA1 LYS 65 H -0.16 0.27 0.22 -0.55 8.42 8.19 2gpqA1 LYS 65 HA -0.95 0.14 1.03 -0.75 4.32 3.79 2gpqA1 LYS 65 HB2 -0.22 0.01 -0.03 -0.04 1.87 1.59 2gpqA1 LYS 65 HB3 -0.19 0.01 -0.08 -0.04 1.79 1.48 2gpqA1 LYS 65 HG2 -0.12 -0.00 -0.20 -0.04 1.46 1.09 2gpqA1 LYS 65 HG3 -0.07 0.02 -0.10 -0.04 1.46 1.26 2gpqA1 LYS 65 HD2 -0.09 0.06 -0.06 -0.04 1.69 1.56 2gpqA1 LYS 65 HD3 -0.14 -0.14 -0.04 -0.04 1.68 1.32 2gpqA1 LYS 65 HE2 -0.06 0.06 0.01 -0.04 2.99 2.95 2gpqA1 LYS 65 HE3 -0.06 -0.03 0.06 -0.04 2.99 2.93 2gpqA1 PHE 66 H -0.77 0.73 0.25 -0.55 8.34 8.00 2gpqA1 PHE 66 HA -0.13 0.11 0.74 -0.75 4.62 4.59 2gpqA1 PHE 66 HB2 -0.38 -0.06 0.06 -0.04 3.15 2.73 2gpqA1 PHE 66 HB3 -0.11 0.02 0.07 -0.04 3.06 3.00 2gpqA1 PHE 66 HD2 -0.68 0.04 -0.16 -0.04 7.28 6.43 2gpqA1 PHE 66 HE2 0.16 0.03 -0.14 -0.04 7.38 7.39 2gpqA1 PHE 66 HZ 0.23 0.04 -0.10 -0.04 7.32 7.46 2gpqA1 ASP 67 H -0.01 0.18 0.19 -0.55 8.40 8.21 2gpqA1 ASP 67 HA -0.11 0.23 1.01 -0.75 4.63 5.00 2gpqA1 ASP 67 HB2 -0.01 -0.04 -0.05 -0.04 2.71 2.57 2gpqA1 ASP 67 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 2gpqA1 THR 68 H -0.07 0.12 0.06 -0.55 8.28 7.83 2gpqA1 THR 68 HA 0.03 0.21 0.79 -0.75 4.39 4.66 2gpqA1 THR 68 HB -0.01 -0.19 0.01 -0.04 4.32 4.09 2gpqA1 THR 68 HG23 0.00 0.05 0.03 -0.04 1.22 1.26 2gpqA1 VAL 69 H 0.09 0.54 0.23 -0.55 8.24 8.55 2gpqA1 VAL 69 HA 0.43 0.10 0.40 -0.75 4.13 4.31 2gpqA1 VAL 69 HB 0.23 0.08 0.13 -0.04 2.12 2.52 2gpqA1 VAL 69 HG13 -0.32 -0.05 -0.01 -0.04 0.97 0.55 2gpqA1 VAL 69 HG23 0.53 0.03 0.01 -0.04 0.95 1.47 2gpqA1 GLU 70 H -0.10 0.08 -0.08 -0.55 8.60 7.96 2gpqA1 GLU 70 HA -0.27 0.15 0.40 -0.75 4.29 3.81 2gpqA1 GLU 70 HB2 -0.15 0.00 0.22 -0.04 2.09 2.12 2gpqA1 GLU 70 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.89 2gpqA1 GLU 70 HG2 -0.04 0.02 -0.10 -0.04 2.34 2.18 2gpqA1 GLU 70 HG3 -0.03 0.01 -0.14 -0.04 2.34 2.13 2gpqA1 ASP 71 H -0.03 0.13 -0.57 -0.55 8.40 7.38 2gpqA1 ASP 71 HA 0.03 0.14 0.51 -0.75 4.63 4.56 2gpqA1 ASP 71 HB2 0.07 0.00 0.30 -0.04 2.71 3.04 2gpqA1 ASP 71 HB3 0.15 0.12 0.11 -0.04 2.70 3.04 2gpqA1 PHE 72 H -0.19 0.34 0.11 -0.55 8.34 8.05 2gpqA1 PHE 72 HA -1.34 0.05 0.28 -0.75 4.62 2.86 2gpqA1 PHE 72 HB2 -2.72 0.04 0.04 -0.04 3.15 0.47 2gpqA1 PHE 72 HB3 -1.20 -0.00 0.10 -0.04 3.06 1.91 2gpqA1 PHE 72 HD2 -0.03 -0.07 -0.04 -0.04 7.28 7.10 2gpqA1 PHE 72 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.30 2gpqA1 PHE 72 HZ -0.24 0.02 -0.07 -0.04 7.32 6.99 2gpqA1 TRP 73 H -0.23 0.41 -0.62 -0.55 7.97 6.98 2gpqA1 TRP 73 HA -0.83 0.01 0.41 -0.75 4.62 3.46 2gpqA1 TRP 73 HB2 -0.33 0.06 0.16 -0.04 3.23 3.08 2gpqA1 TRP 73 HB3 -0.25 0.00 -0.03 -0.04 3.23 2.90 2gpqA1 TRP 73 HD1 -1.17 0.00 0.03 -0.04 7.22 6.04 2gpqA1 TRP 73 HE1 0.05 -0.02 -0.04 -0.04 10.20 10.15 2gpqA1 TRP 73 HE3 -0.11 0.02 -0.03 -0.04 7.59 7.43 2gpqA1 TRP 73 HZ2 -0.00 0.00 -0.02 -0.04 7.44 7.37 2gpqA1 TRP 73 HZ3 -0.04 0.02 -0.01 -0.04 7.13 7.06 2gpqA1 TRP 73 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.13 2gpqA1 ALA 74 H -0.01 0.46 -0.09 -0.55 8.40 8.22 2gpqA1 ALA 74 HA -0.11 0.02 0.41 -0.75 4.34 3.90 2gpqA1 ALA 74 HB3 0.02 0.03 0.15 -0.04 1.41 1.56 2gpqA1 LEU 75 H -0.04 0.33 -0.46 -0.55 8.37 7.65 2gpqA1 LEU 75 HA 0.09 0.11 0.50 -0.75 4.35 4.30 2gpqA1 LEU 75 HB2 0.15 0.01 0.02 -0.04 1.64 1.78 2gpqA1 LEU 75 HB3 0.24 -0.00 -0.12 -0.04 1.64 1.71 2gpqA1 LEU 75 HG 0.35 -0.05 -0.14 -0.04 1.64 1.76 2gpqA1 LEU 75 HD13 0.14 0.00 -0.07 -0.04 0.93 0.97 2gpqA1 LEU 75 HD23 0.19 -0.00 -0.12 -0.04 0.89 0.92 2gpqA1 TYR 76 H -0.01 0.59 -0.05 -0.55 8.29 8.27 2gpqA1 TYR 76 HA 0.03 -0.04 0.42 -0.75 4.56 4.22 2gpqA1 TYR 76 HB2 -0.16 0.07 0.14 -0.04 3.06 3.06 2gpqA1 TYR 76 HB3 -0.37 0.14 0.18 -0.04 2.98 2.89 2gpqA1 TYR 76 HD2 -0.07 0.00 -0.00 -0.04 7.15 7.04 2gpqA1 TYR 76 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 2gpqA1 ASN 77 H -0.19 0.46 -0.23 -0.55 8.53 8.02 2gpqA1 ASN 77 HA -0.27 0.13 0.49 -0.75 4.76 4.35 2gpqA1 ASN 77 HB2 -0.33 0.08 0.09 -0.04 2.88 2.67 2gpqA1 ASN 77 HB3 -0.20 0.02 0.09 -0.04 2.79 2.66 2gpqA1 ASN 77 HD21 -0.10 0.06 -0.00 -0.04 7.03 6.94 2gpqA1 ASN 77 HD22 -0.08 -0.05 0.00 -0.04 7.74 7.57 2gpqA1 HIS 78 H -0.15 0.21 -0.74 -0.55 8.41 7.18 2gpqA1 HIS 78 HA -0.06 0.14 0.79 -0.75 4.63 4.74 2gpqA1 HIS 78 HB2 -0.01 0.04 0.09 -0.04 3.26 3.34 2gpqA1 HIS 78 HB3 -0.03 -0.06 0.06 -0.04 3.20 3.13 2gpqA1 HIS 78 HD2 -0.04 0.12 -0.21 -0.04 6.97 6.80 2gpqA1 HIS 78 HE1 0.00 -0.11 0.02 -0.04 7.75 7.62 2gpqA1 ILE 79 H -0.05 0.23 -0.07 -0.55 8.25 7.82 2gpqA1 ILE 79 HA -0.06 0.14 0.84 -0.75 4.18 4.35 2gpqA1 ILE 79 HB 0.01 0.02 -0.08 -0.04 1.89 1.80 2gpqA1 ILE 79 HG12 -0.11 -0.08 -0.18 -0.04 1.49 1.08 2gpqA1 ILE 79 HG13 -0.09 -0.00 -0.02 -0.04 1.21 1.06 2gpqA1 ILE 79 HG23 0.07 -0.04 -0.05 -0.04 0.93 0.87 2gpqA1 ILE 79 HD13 -0.18 -0.00 -0.12 -0.04 0.88 0.54 2gpqA1 GLN 80 H -0.24 0.63 0.16 -0.55 8.47 8.48 2gpqA1 GLN 80 HA -0.26 -0.05 0.68 -0.75 4.36 3.99 2gpqA1 GLN 80 HB2 -0.77 -0.09 0.13 -0.04 2.15 1.38 2gpqA1 GLN 80 HB3 -1.01 0.18 0.24 -0.04 2.02 1.39 2gpqA1 GLN 80 HG2 -0.32 -0.08 -0.05 -0.04 2.40 1.91 2gpqA1 GLN 80 HG3 -0.43 -0.03 -0.02 -0.04 2.39 1.87 2gpqA1 GLN 80 HE21 -1.27 0.00 -0.02 -0.04 6.97 5.64 2gpqA1 GLN 80 HE22 -0.30 0.00 -0.01 -0.04 7.69 7.34 2gpqA1 LEU 81 H -0.15 -0.02 0.16 -0.55 8.37 7.82 2gpqA1 LEU 81 HA -0.12 0.05 0.24 -0.75 4.35 3.77 2gpqA1 LEU 81 HB2 -0.08 0.02 0.13 -0.04 1.64 1.67 2gpqA1 LEU 81 HB3 -0.12 0.21 0.35 -0.04 1.64 2.03 2gpqA1 LEU 81 HG -0.13 0.07 -1.13 -0.04 1.64 0.41 2gpqA1 LEU 81 HD13 -0.07 -0.01 -0.52 -0.04 0.93 0.29 2gpqA1 LEU 81 HD23 -0.04 0.07 -0.15 -0.04 0.89 0.73 2gpqA1 SER 82 H -0.10 0.02 0.17 -0.55 8.46 8.00 2gpqA1 SER 82 HA -0.05 -0.04 0.32 -0.75 4.49 3.97 2gpqA1 SER 82 HB2 -0.04 -0.04 -0.11 -0.04 3.95 3.72 2gpqA1 SER 82 HB3 -0.04 0.30 0.03 -0.04 3.93 4.17 2gpqA1 SER 83 H -0.08 0.06 -0.32 -0.55 8.46 7.58 2gpqA1 SER 83 HA -0.05 0.17 0.41 -0.75 4.49 4.26 2gpqA1 SER 83 HB2 -0.08 0.02 -0.05 -0.04 3.95 3.80 2gpqA1 SER 83 HB3 -0.06 0.06 -0.07 -0.04 3.93 3.82 2gpqA1 ASN 84 H -0.06 0.04 -0.09 -0.55 8.53 7.87 2gpqA1 ASN 84 HA -0.05 0.22 0.62 -0.75 4.76 4.79 2gpqA1 ASN 84 HB2 -0.44 -0.01 0.15 -0.04 2.88 2.54 2gpqA1 ASN 84 HB3 -0.30 0.12 -0.10 -0.04 2.79 2.47 2gpqA1 ASN 84 HD21 0.18 -0.01 -0.09 -0.04 7.03 7.07 2gpqA1 ASN 84 HD22 -0.02 -0.01 -0.11 -0.04 7.74 7.56 2gpqA1 LEU 85 H -0.01 0.13 -0.27 -0.55 8.37 7.68 2gpqA1 LEU 85 HA 0.08 0.22 0.70 -0.75 4.35 4.60 2gpqA1 LEU 85 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.64 2gpqA1 LEU 85 HB3 -0.01 0.06 0.16 -0.04 1.64 1.81 2gpqA1 LEU 85 HG -0.05 -0.11 -0.03 -0.04 1.64 1.41 2gpqA1 LEU 85 HD13 -0.10 -0.04 0.02 -0.04 0.93 0.77 2gpqA1 LEU 85 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.78 2gpqA1 MET 86 H 0.09 0.11 -0.69 -0.55 8.47 7.43 2gpqA1 MET 86 HA 0.03 0.14 0.52 -0.75 4.52 4.46 2gpqA1 MET 86 HB2 0.08 -0.02 -0.05 -0.04 2.15 2.12 2gpqA1 MET 86 HB3 0.05 0.08 0.03 -0.04 2.03 2.15 2gpqA1 MET 86 HG2 0.02 -0.04 -0.12 -0.04 2.63 2.45 2gpqA1 MET 86 HG3 0.03 0.01 -0.03 -0.04 2.56 2.53 2gpqA1 MET 86 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 2gpqA1 PRO 87 HA 0.02 -0.06 0.62 -0.51 4.44 4.50 2gpqA1 PRO 87 HB2 0.03 0.05 0.09 -0.04 2.28 2.40 2gpqA1 PRO 87 HB3 0.02 -0.08 0.21 -0.04 2.02 2.14 2gpqA1 PRO 87 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 2gpqA1 PRO 87 HG3 0.02 0.03 0.17 -0.04 2.03 2.21 2gpqA1 PRO 87 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 2gpqA1 PRO 87 HD3 0.02 0.18 0.25 -0.04 3.65 4.06 2gpqA1 GLY 88 H 0.00 0.07 0.34 -0.55 8.43 8.30 2gpqA1 GLY 88 HA2 -0.00 -0.05 0.38 -0.51 4.01 3.82 2gpqA1 GLY 88 HA3 0.03 0.17 0.57 -0.51 4.01 4.27 2gpqA1 CYS 89 H -0.02 0.27 -0.07 -0.55 8.50 8.13 2gpqA1 CYS 89 HA -0.25 0.08 0.80 -0.75 4.58 4.46 2gpqA1 CYS 89 HB2 0.07 0.09 0.10 -0.04 2.97 3.19 2gpqA1 CYS 89 HB3 0.19 0.04 0.06 -0.04 2.97 3.21 2gpqA1 ASP 90 H -0.89 0.30 0.21 -0.55 8.40 7.47 2gpqA1 ASP 90 HA -0.29 0.35 0.97 -0.75 4.63 4.91 2gpqA1 ASP 90 HB2 -0.67 -0.05 -0.22 -0.04 2.71 1.73 2gpqA1 ASP 90 HB3 -2.69 -0.01 0.04 -0.04 2.70 -0.00 2gpqA1 TYR 91 H -0.10 0.40 0.35 -0.55 8.29 8.39 2gpqA1 TYR 91 HA 0.15 0.15 1.05 -0.75 4.56 5.16 2gpqA1 TYR 91 HB2 0.34 0.08 0.18 -0.04 3.06 3.63 2gpqA1 TYR 91 HB3 0.20 -0.04 -0.13 -0.04 2.98 2.97 2gpqA1 TYR 91 HD2 0.22 0.10 -0.01 -0.04 7.15 7.41 2gpqA1 TYR 91 HE2 0.30 -0.02 -0.16 -0.04 6.85 6.93 2gpqA1 SER 92 H 0.53 0.61 0.41 -0.55 8.46 9.47 2gpqA1 SER 92 HA 0.04 0.37 1.23 -0.75 4.49 5.38 2gpqA1 SER 92 HB2 0.65 -0.02 -0.11 -0.04 3.95 4.43 2gpqA1 SER 92 HB3 0.61 -0.02 -0.11 -0.04 3.93 4.36 2gpqA1 LEU 93 H -0.05 0.51 0.30 -0.55 8.37 8.58 2gpqA1 LEU 93 HA -0.00 0.43 1.17 -0.75 4.35 5.19 2gpqA1 LEU 93 HB2 0.50 0.00 -0.06 -0.04 1.64 2.04 2gpqA1 LEU 93 HB3 0.06 -0.06 0.25 -0.04 1.64 1.85 2gpqA1 LEU 93 HG 0.60 -0.04 -0.08 -0.04 1.64 2.08 2gpqA1 LEU 93 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 2gpqA1 LEU 93 HD23 0.53 0.02 -0.29 -0.04 0.89 1.11 2gpqA1 PHE 94 H -0.66 0.44 0.25 -0.55 8.34 7.82 2gpqA1 PHE 94 HA -0.20 0.34 1.15 -0.75 4.62 5.15 2gpqA1 PHE 94 HB2 -0.20 -0.03 0.16 -0.04 3.15 3.05 2gpqA1 PHE 94 HB3 -0.71 -0.08 -0.16 -0.04 3.06 2.07 2gpqA1 PHE 94 HD2 -0.20 0.06 -0.29 -0.04 7.28 6.80 2gpqA1 PHE 94 HE2 -0.25 -0.00 -0.17 -0.04 7.38 6.92 2gpqA1 PHE 94 HZ -2.28 -0.00 -0.15 -0.04 7.32 4.85 2gpqA1 LYS 95 H 0.15 0.43 0.34 -0.55 8.42 8.79 2gpqA1 LYS 95 HA 0.24 0.24 0.72 -0.75 4.32 4.77 2gpqA1 LYS 95 HB2 0.13 -0.07 0.19 -0.04 1.87 2.08 2gpqA1 LYS 95 HB3 0.10 0.16 0.22 -0.04 1.79 2.24 2gpqA1 LYS 95 HG2 0.06 0.10 0.23 -0.04 1.46 1.82 2gpqA1 LYS 95 HG3 0.12 -0.22 0.06 -0.04 1.46 1.38 2gpqA1 LYS 95 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 2gpqA1 LYS 95 HD3 0.04 0.13 0.08 -0.04 1.68 1.89 2gpqA1 LYS 95 HE2 0.04 -0.09 -0.07 -0.04 2.99 2.83 2gpqA1 LYS 95 HE3 0.04 0.02 -0.05 -0.04 2.99 2.97 2gpqA1 ASP 96 H 0.20 0.60 0.39 -0.55 8.40 9.05 2gpqA1 ASP 96 HA 0.32 0.07 0.39 -0.75 4.63 4.65 2gpqA1 ASP 96 HB2 0.12 -0.00 0.07 -0.04 2.71 2.85 2gpqA1 ASP 96 HB3 0.13 0.04 0.04 -0.04 2.70 2.86 2gpqA1 GLY 97 H 0.15 0.01 -0.44 -0.55 8.43 7.61 2gpqA1 GLY 97 HA2 0.12 0.08 0.38 -0.51 4.01 4.07 2gpqA1 GLY 97 HA3 0.10 -0.03 0.26 -0.51 4.01 3.83 2gpqA1 ILE 98 H 0.19 0.48 -0.49 -0.55 8.25 7.89 2gpqA1 ILE 98 HA 0.02 -0.11 0.38 -0.75 4.18 3.72 2gpqA1 ILE 98 HB 0.17 0.09 -0.02 -0.04 1.89 2.09 2gpqA1 ILE 98 HG12 0.08 0.12 0.14 -0.04 1.49 1.78 2gpqA1 ILE 98 HG13 -0.47 -0.05 -0.00 -0.04 1.21 0.65 2gpqA1 ILE 98 HG23 -0.44 -0.05 -0.12 -0.04 0.93 0.27 2gpqA1 ILE 98 HD13 -0.11 -0.04 0.08 -0.04 0.88 0.77 2gpqA1 GLU 99 H 0.00 0.06 0.24 -0.55 8.60 8.35 2gpqA1 GLU 99 HA 0.14 0.35 0.80 -0.75 4.29 4.83 2gpqA1 GLU 99 HB2 0.15 -0.15 0.08 -0.04 2.09 2.12 2gpqA1 GLU 99 HB3 0.22 -0.17 -0.02 -0.04 1.99 1.97 2gpqA1 GLU 99 HG2 0.11 0.02 0.05 -0.04 2.34 2.48 2gpqA1 GLU 99 HG3 0.13 0.27 0.07 -0.04 2.34 2.77 2gpqA1 PRO 100 HA 0.03 0.10 0.34 -0.51 4.44 4.40 2gpqA1 PRO 100 HB2 0.08 0.07 0.17 -0.04 2.28 2.57 2gpqA1 PRO 100 HB3 0.13 0.06 0.08 -0.04 2.02 2.25 2gpqA1 PRO 100 HG2 0.06 0.03 0.02 -0.04 2.03 2.09 2gpqA1 PRO 100 HG3 0.07 0.09 0.06 -0.04 2.03 2.21 2gpqA1 PRO 100 HD2 0.10 0.06 0.15 -0.04 3.68 3.95 2gpqA1 PRO 100 HD3 0.16 0.21 0.12 -0.04 3.65 4.11 2gpqA1 MET 101 H 0.00 0.66 0.22 -0.55 8.47 8.80 2gpqA1 MET 101 HA -0.00 -0.07 0.22 -0.75 4.52 3.91 2gpqA1 MET 101 HB2 0.05 0.23 0.09 -0.04 2.15 2.48 2gpqA1 MET 101 HB3 0.00 -0.01 0.13 -0.04 2.03 2.12 2gpqA1 MET 101 HG2 -0.06 0.00 -0.02 -0.04 2.63 2.51 2gpqA1 MET 101 HG3 -0.05 -0.07 -0.14 -0.04 2.56 2.27 2gpqA1 MET 101 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 2gpqA1 TRP 102 H 0.18 -0.15 -0.26 -0.55 7.97 7.19 2gpqA1 TRP 102 HA -0.01 0.32 0.88 -0.75 4.62 5.05 2gpqA1 TRP 102 HB2 0.01 0.17 -0.21 -0.04 3.23 3.15 2gpqA1 TRP 102 HB3 0.01 -0.20 0.01 -0.04 3.23 3.01 2gpqA1 TRP 102 HD1 0.01 -0.07 -0.08 -0.04 7.22 7.04 2gpqA1 TRP 102 HE1 0.01 0.01 -0.05 -0.04 10.20 10.12 2gpqA1 TRP 102 HE3 0.00 0.09 0.03 -0.04 7.59 7.67 2gpqA1 TRP 102 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.38 2gpqA1 TRP 102 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 2gpqA1 TRP 102 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15 2gpqA1 GLU 103 H 0.28 0.02 0.14 -0.55 8.60 8.49 2gpqA1 GLU 103 HA -0.17 0.30 0.95 -0.75 4.29 4.62 2gpqA1 GLU 103 HB2 0.30 0.03 0.01 -0.04 2.09 2.39 2gpqA1 GLU 103 HB3 0.14 0.06 0.02 -0.04 1.99 2.16 2gpqA1 GLU 103 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 2gpqA1 GLU 103 HG3 -0.06 0.02 0.14 -0.04 2.34 2.40 2gpqA1 ASP 104 H 0.08 -0.06 0.12 -0.55 8.40 7.99 2gpqA1 ASP 104 HA -0.01 0.27 0.77 -0.75 4.63 4.91 2gpqA1 ASP 104 HB2 0.04 0.05 0.21 -0.04 2.71 2.97 2gpqA1 ASP 104 HB3 -0.03 -0.00 0.27 -0.04 2.70 2.89 2gpqA1 GLU 105 H -0.05 0.23 -0.74 -0.55 8.60 7.49 2gpqA1 GLU 105 HA -0.09 0.06 0.32 -0.75 4.29 3.83 2gpqA1 GLU 105 HB2 -0.10 0.10 -0.12 -0.04 2.09 1.93 2gpqA1 GLU 105 HB3 -0.11 0.05 -0.07 -0.04 1.99 1.81 2gpqA1 GLU 105 HG2 -0.06 -0.00 -0.07 -0.04 2.34 2.16 2gpqA1 GLU 105 HG3 -0.05 -0.17 -0.45 -0.04 2.34 1.63 2gpqA1 LYS 106 H -0.07 0.14 -0.56 -0.55 8.42 7.38 2gpqA1 LYS 106 HA -0.10 0.05 0.36 -0.75 4.32 3.88 2gpqA1 LYS 106 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 2gpqA1 LYS 106 HB3 -0.04 0.13 0.03 -0.04 1.79 1.87 2gpqA1 LYS 106 HG2 -0.06 -0.01 0.05 -0.04 1.46 1.40 2gpqA1 LYS 106 HG3 -0.05 0.03 0.04 -0.04 1.46 1.44 2gpqA1 LYS 106 HD2 -0.03 0.02 0.01 -0.04 1.69 1.66 2gpqA1 LYS 106 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 2gpqA1 LYS 106 HE2 -0.04 0.01 0.01 -0.04 2.99 2.94 2gpqA1 LYS 106 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 2gpqA1 ASN 107 H -0.05 0.50 -0.36 -0.55 8.53 8.06 2gpqA1 ASN 107 HA 0.06 0.10 0.46 -0.75 4.76 4.63 2gpqA1 ASN 107 HB2 0.36 -0.02 0.03 -0.04 2.88 3.22 2gpqA1 ASN 107 HB3 0.03 -0.01 0.14 -0.04 2.79 2.91 2gpqA1 ASN 107 HD21 -0.09 -0.08 0.13 -0.04 7.03 6.94 2gpqA1 ASN 107 HD22 -0.14 -0.09 0.01 -0.04 7.74 7.48 2gpqA1 LYS 108 H -0.16 0.35 -0.21 -0.55 8.42 7.85 2gpqA1 LYS 108 HA -0.29 0.11 0.54 -0.75 4.32 3.92 2gpqA1 LYS 108 HB2 -0.21 -0.07 0.12 -0.04 1.87 1.67 2gpqA1 LYS 108 HB3 -0.36 0.04 -0.03 -0.04 1.79 1.40 2gpqA1 LYS 108 HG2 -0.15 -0.01 -0.01 -0.04 1.46 1.25 2gpqA1 LYS 108 HG3 -0.15 0.01 0.02 -0.04 1.46 1.30 2gpqA1 LYS 108 HD2 -0.37 0.04 -0.04 -0.04 1.69 1.28 2gpqA1 LYS 108 HD3 -0.31 -0.05 -0.09 -0.04 1.68 1.18 2gpqA1 LYS 108 HE2 -0.17 0.00 -0.05 -0.04 2.99 2.72 2gpqA1 LYS 108 HE3 -0.23 0.00 -0.06 -0.04 2.99 2.66 2gpqA1 ARG 109 H -0.28 0.23 -0.14 -0.55 8.46 7.72 2gpqA1 ARG 109 HA -0.82 0.06 0.56 -0.75 4.34 3.38 2gpqA1 ARG 109 HB2 -0.18 -0.01 0.13 -0.04 1.90 1.81 2gpqA1 ARG 109 HB3 -0.12 -0.06 0.08 -0.04 1.80 1.66 2gpqA1 ARG 109 HG2 -0.38 0.03 -0.03 -0.04 1.67 1.25 2gpqA1 ARG 109 HG3 -0.22 -0.00 -0.08 -0.04 1.67 1.33 2gpqA1 ARG 109 HD2 -0.07 -0.00 -0.04 -0.04 3.22 3.07 2gpqA1 ARG 109 HD3 -0.07 -0.03 -0.00 -0.04 3.22 3.08 2gpqA1 GLY 110 H -0.13 0.22 -0.44 -0.55 8.43 7.53 2gpqA1 GLY 110 HA2 -0.05 -0.35 0.44 -0.51 4.01 3.54 2gpqA1 GLY 110 HA3 -0.04 0.38 0.39 -0.51 4.01 4.23 2gpqA1 GLY 111 H -0.08 0.31 0.23 -0.55 8.43 8.34 2gpqA1 GLY 111 HA2 -0.23 0.17 0.93 -0.51 4.01 4.37 2gpqA1 GLY 111 HA3 -0.18 -0.04 0.40 -0.51 4.01 3.68 2gpqA1 ARG 112 H -0.53 0.42 0.33 -0.55 8.46 8.13 2gpqA1 ARG 112 HA -0.73 0.16 0.84 -0.75 4.34 3.85 2gpqA1 ARG 112 HB2 0.10 0.05 -0.21 -0.04 1.90 1.80 2gpqA1 ARG 112 HB3 0.01 0.04 -0.15 -0.04 1.80 1.66 2gpqA1 ARG 112 HG2 -0.28 0.12 0.04 -0.04 1.67 1.52 2gpqA1 ARG 112 HG3 -0.12 -0.02 -0.26 -0.04 1.67 1.23 2gpqA1 ARG 112 HD2 -0.33 -0.03 -0.17 -0.04 3.22 2.65 2gpqA1 ARG 112 HD3 -0.38 0.02 -0.21 -0.04 3.22 2.61 2gpqA1 TRP 113 H 0.17 0.49 0.41 -0.55 7.97 8.50 2gpqA1 TRP 113 HA 0.18 0.12 1.09 -0.75 4.62 5.25 2gpqA1 TRP 113 HB2 0.04 -0.01 0.04 -0.04 3.23 3.25 2gpqA1 TRP 113 HB3 0.10 0.06 0.03 -0.04 3.23 3.38 2gpqA1 TRP 113 HD1 -0.11 0.01 -0.03 -0.04 7.22 7.05 2gpqA1 TRP 113 HE1 -0.21 0.47 0.16 -0.04 10.20 10.57 2gpqA1 TRP 113 HE3 -0.08 -0.08 0.25 -0.04 7.59 7.65 2gpqA1 TRP 113 HZ2 -0.11 -0.01 -0.05 -0.04 7.44 7.22 2gpqA1 TRP 113 HZ3 -0.23 -0.05 -0.21 -0.04 7.13 6.59 2gpqA1 TRP 113 HH2 -0.22 -0.04 -0.21 -0.04 7.19 6.68 2gpqA1 LEU 114 H 0.21 0.75 0.28 -0.55 8.37 9.06 2gpqA1 LEU 114 HA 0.16 0.19 1.14 -0.75 4.35 5.09 2gpqA1 LEU 114 HB2 0.03 -0.05 -0.04 -0.04 1.64 1.54 2gpqA1 LEU 114 HB3 0.05 -0.03 0.19 -0.04 1.64 1.82 2gpqA1 LEU 114 HG 0.07 0.05 -0.01 -0.04 1.64 1.71 2gpqA1 LEU 114 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2gpqA1 LEU 114 HD23 0.05 -0.02 -0.29 -0.04 0.89 0.59 2gpqA1 ILE 115 H 0.16 0.72 0.39 -0.55 8.25 8.97 2gpqA1 ILE 115 HA 0.13 0.15 0.98 -0.75 4.18 4.68 2gpqA1 ILE 115 HB 0.20 -0.07 0.02 -0.04 1.89 2.01 2gpqA1 ILE 115 HG12 0.35 0.01 -0.14 -0.04 1.49 1.67 2gpqA1 ILE 115 HG13 0.22 -0.10 -0.45 -0.04 1.21 0.84 2gpqA1 ILE 115 HG23 0.10 0.01 -0.11 -0.04 0.93 0.89 2gpqA1 ILE 115 HD13 0.19 -0.01 -0.09 -0.04 0.88 0.93 2gpqA1 THR 116 H 0.09 0.20 0.09 -0.55 8.28 8.11 2gpqA1 THR 116 HA 0.08 0.17 1.02 -0.75 4.39 4.91 2gpqA1 THR 116 HB 0.06 0.02 0.03 -0.04 4.32 4.38 2gpqA1 THR 116 HG23 0.05 0.05 -0.03 -0.04 1.22 1.25 2gpqA1 LEU 117 H 0.11 0.52 0.40 -0.55 8.37 8.85 2gpqA1 LEU 117 HA 0.14 0.08 0.77 -0.75 4.35 4.59 2gpqA1 LEU 117 HB2 0.19 -0.06 -0.12 -0.04 1.64 1.60 2gpqA1 LEU 117 HB3 0.12 -0.04 -0.08 -0.04 1.64 1.61 2gpqA1 LEU 117 HG 0.16 -0.08 -0.08 -0.04 1.64 1.60 2gpqA1 LEU 117 HD13 0.40 0.01 -0.19 -0.04 0.93 1.11 2gpqA1 LEU 117 HD23 0.15 -0.02 -0.17 -0.04 0.89 0.80 2gpqA1 ASN 118 H 0.10 0.18 0.15 -0.55 8.53 8.42 2gpqA1 ASN 118 HA 0.05 0.19 1.06 -0.75 4.76 5.30 2gpqA1 ASN 118 HB2 0.06 0.04 0.16 -0.04 2.88 3.10 2gpqA1 ASN 118 HB3 0.04 -0.13 0.06 -0.04 2.79 2.72 2gpqA1 ASN 118 HD21 0.03 -0.08 0.06 -0.04 7.03 7.00 2gpqA1 ASN 118 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 2gpqA1 LYS 119 H 0.03 0.38 0.25 -0.55 8.42 8.52 2gpqA1 LYS 119 HA 0.01 0.02 0.39 -0.75 4.32 3.99 2gpqA1 LYS 119 HB2 0.01 0.30 0.26 -0.04 1.87 2.40 2gpqA1 LYS 119 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 2gpqA1 LYS 119 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.31 2gpqA1 LYS 119 HG3 -0.01 -0.05 0.11 -0.04 1.46 1.47 2gpqA1 LYS 119 HD2 -0.00 0.09 0.08 -0.04 1.69 1.82 2gpqA1 LYS 119 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2gpqA1 LYS 119 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 2gpqA1 LYS 119 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 2gpqA1 GLN 120 H 0.02 0.02 -0.49 -0.55 8.47 7.48 2gpqA1 GLN 120 HA 0.00 0.12 0.39 -0.75 4.36 4.13 2gpqA1 GLN 120 HB2 0.01 0.07 0.04 -0.04 2.15 2.23 2gpqA1 GLN 120 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2gpqA1 GLN 120 HG2 0.03 -0.15 0.02 -0.04 2.40 2.25 2gpqA1 GLN 120 HG3 0.02 0.07 -0.08 -0.04 2.39 2.36 2gpqA1 GLN 120 HE21 0.02 -0.08 0.02 -0.04 6.97 6.90 2gpqA1 GLN 120 HE22 0.02 0.06 0.01 -0.04 7.69 7.75 2gpqA1 GLN 121 H 0.02 0.30 -0.12 -0.55 8.47 8.12 2gpqA1 GLN 121 HA -0.02 0.23 0.86 -0.75 4.36 4.68 2gpqA1 GLN 121 HB2 -0.03 -0.12 0.24 -0.04 2.15 2.20 2gpqA1 GLN 121 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 2gpqA1 GLN 121 HG2 0.04 0.18 0.10 -0.04 2.40 2.69 2gpqA1 GLN 121 HG3 0.07 0.00 0.05 -0.04 2.39 2.47 2gpqA1 GLN 121 HE21 0.04 -0.00 0.03 -0.04 6.97 7.01 2gpqA1 GLN 121 HE22 0.05 0.05 0.01 -0.04 7.69 7.76 2gpqA1 ARG 122 H -0.01 0.44 -0.54 -0.55 8.46 7.81 2gpqA1 ARG 122 HA -0.02 -0.15 0.35 -0.75 4.34 3.77 2gpqA1 ARG 122 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.84 2gpqA1 ARG 122 HB3 -0.00 -0.05 0.14 -0.04 1.80 1.85 2gpqA1 ARG 122 HG2 -0.02 0.04 0.11 -0.04 1.67 1.76 2gpqA1 ARG 122 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 2gpqA1 ARG 122 HD2 -0.03 -0.04 -0.22 -0.04 3.22 2.89 2gpqA1 ARG 122 HD3 -0.03 -0.05 -0.27 -0.04 3.22 2.82 2gpqA1 ARG 123 H -0.03 0.19 -0.42 -0.55 8.46 7.65 2gpqA1 ARG 123 HA -0.04 0.10 0.32 -0.75 4.34 3.97 2gpqA1 ARG 123 HB2 -0.03 0.07 0.09 -0.04 1.90 1.98 2gpqA1 ARG 123 HB3 -0.04 -0.09 0.09 -0.04 1.80 1.73 2gpqA1 ARG 123 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.57 2gpqA1 ARG 123 HG3 -0.03 0.02 -0.21 -0.04 1.67 1.41 2gpqA1 ARG 123 HD2 -0.03 0.01 0.01 -0.04 3.22 3.18 2gpqA1 ARG 123 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 2gpqA1 SER 124 H -0.08 0.12 -0.07 -0.55 8.46 7.88 2gpqA1 SER 124 HA -0.09 0.20 0.78 -0.75 4.49 4.62 2gpqA1 SER 124 HB2 -0.10 0.04 0.03 -0.04 3.95 3.87 2gpqA1 SER 124 HB3 -0.06 0.02 0.05 -0.04 3.93 3.90 2gpqA1 ASP 125 H -0.21 0.49 0.18 -0.55 8.40 8.31 2gpqA1 ASP 125 HA -1.53 0.10 0.49 -0.75 4.63 2.93 2gpqA1 ASP 125 HB2 -0.14 0.05 -0.02 -0.04 2.71 2.57 2gpqA1 ASP 125 HB3 -0.19 -0.01 -0.05 -0.04 2.70 2.42 2gpqA1 LEU 126 H -0.10 0.19 -0.02 -0.55 8.37 7.89 2gpqA1 LEU 126 HA 0.16 0.03 0.36 -0.75 4.35 4.14 2gpqA1 LEU 126 HB2 0.04 -0.08 0.03 -0.04 1.64 1.59 2gpqA1 LEU 126 HB3 -0.01 0.27 0.20 -0.04 1.64 2.06 2gpqA1 LEU 126 HG -0.03 -0.02 -0.07 -0.04 1.64 1.48 2gpqA1 LEU 126 HD13 -0.03 0.03 -0.29 -0.04 0.93 0.60 2gpqA1 LEU 126 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 2gpqA1 ASP 127 H -0.04 0.35 -0.45 -0.55 8.40 7.70 2gpqA1 ASP 127 HA 0.14 0.04 0.46 -0.75 4.63 4.52 2gpqA1 ASP 127 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 2gpqA1 ASP 127 HB3 -0.02 0.11 0.15 -0.04 2.70 2.90 2gpqA1 ARG 128 H -0.11 0.45 -0.25 -0.55 8.46 7.99 2gpqA1 ARG 128 HA 0.05 0.06 0.59 -0.75 4.34 4.28 2gpqA1 ARG 128 HB2 -0.29 0.09 0.24 -0.04 1.90 1.91 2gpqA1 ARG 128 HB3 0.02 -0.06 0.01 -0.04 1.80 1.73 2gpqA1 ARG 128 HG2 -0.07 0.02 0.14 -0.04 1.67 1.72 2gpqA1 ARG 128 HG3 -0.08 -0.07 0.05 -0.04 1.67 1.53 2gpqA1 ARG 128 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2gpqA1 ARG 128 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2gpqA1 PHE 129 H -0.19 0.69 0.12 -0.55 8.34 8.41 2gpqA1 PHE 129 HA 0.03 0.03 0.37 -0.75 4.62 4.30 2gpqA1 PHE 129 HB2 0.16 0.04 0.04 -0.04 3.15 3.36 2gpqA1 PHE 129 HB3 0.11 -0.07 -0.02 -0.04 3.06 3.03 2gpqA1 PHE 129 HD2 0.03 -0.08 -0.11 -0.04 7.28 7.08 2gpqA1 PHE 129 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.33 2gpqA1 PHE 129 HZ -0.01 0.05 0.04 -0.04 7.32 7.36 2gpqA1 TRP 130 H 0.40 0.33 -0.47 -0.55 7.97 7.69 2gpqA1 TRP 130 HA 0.18 0.03 0.47 -0.75 4.62 4.54 2gpqA1 TRP 130 HB2 0.17 -0.03 0.08 -0.04 3.23 3.40 2gpqA1 TRP 130 HB3 0.15 0.17 0.15 -0.04 3.23 3.65 2gpqA1 TRP 130 HD1 0.16 0.05 -0.19 -0.04 7.22 7.20 2gpqA1 TRP 130 HE1 0.15 -0.01 -0.09 -0.04 10.20 10.21 2gpqA1 TRP 130 HE3 0.18 -0.01 -0.09 -0.04 7.59 7.63 2gpqA1 TRP 130 HZ2 0.41 0.00 -0.09 -0.04 7.44 7.73 2gpqA1 TRP 130 HZ3 0.15 -0.01 -0.10 -0.04 7.13 7.13 2gpqA1 TRP 130 HH2 0.40 0.03 -0.09 -0.04 7.19 7.49 2gpqA1 LEU 131 H 0.29 0.42 -0.21 -0.55 8.37 8.33 2gpqA1 LEU 131 HA -0.03 -0.03 0.34 -0.75 4.35 3.87 2gpqA1 LEU 131 HB2 0.14 0.20 0.23 -0.04 1.64 2.16 2gpqA1 LEU 131 HB3 0.08 0.06 0.16 -0.04 1.64 1.90 2gpqA1 LEU 131 HG 0.02 -0.07 -0.10 -0.04 1.64 1.45 2gpqA1 LEU 131 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.85 2gpqA1 LEU 131 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 2gpqA1 GLU 132 H 0.07 0.56 -0.43 -0.55 8.60 8.25 2gpqA1 GLU 132 HA -0.04 -0.00 0.34 -0.75 4.29 3.83 2gpqA1 GLU 132 HB2 0.07 0.24 0.07 -0.04 2.09 2.43 2gpqA1 GLU 132 HB3 0.05 0.06 -0.02 -0.04 1.99 2.04 2gpqA1 GLU 132 HG2 -0.04 -0.00 -0.10 -0.04 2.34 2.15 2gpqA1 GLU 132 HG3 -0.08 -0.09 -0.04 -0.04 2.34 2.09 2gpqA1 THR 133 H -0.04 0.43 -0.27 -0.55 8.28 7.85 2gpqA1 THR 133 HA -0.13 -0.01 0.34 -0.75 4.39 3.84 2gpqA1 THR 133 HB -0.46 -0.05 -0.06 -0.04 4.32 3.72 2gpqA1 THR 133 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 2gpqA1 LEU 134 H -0.55 0.65 -0.11 -0.55 8.37 7.81 2gpqA1 LEU 134 HA -0.57 0.01 0.32 -0.75 4.35 3.35 2gpqA1 LEU 134 HB2 -0.29 0.15 0.12 -0.04 1.64 1.58 2gpqA1 LEU 134 HB3 -0.34 -0.05 -0.05 -0.04 1.64 1.16 2gpqA1 LEU 134 HG -1.16 0.05 -0.02 -0.04 1.64 0.48 2gpqA1 LEU 134 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 2gpqA1 LEU 134 HD23 -0.51 -0.02 -0.04 -0.04 0.89 0.28 2gpqA1 LEU 135 H -0.14 0.52 -0.16 -0.55 8.37 8.04 2gpqA1 LEU 135 HA -0.00 -0.03 0.39 -0.75 4.35 3.95 2gpqA1 LEU 135 HB2 -0.04 0.16 0.08 -0.04 1.64 1.80 2gpqA1 LEU 135 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 2gpqA1 LEU 135 HG 0.13 -0.01 -0.00 -0.04 1.64 1.72 2gpqA1 LEU 135 HD13 0.26 -0.02 -0.01 -0.04 0.93 1.12 2gpqA1 LEU 135 HD23 0.15 0.02 0.02 -0.04 0.89 1.03 2gpqA1 CYS 136 H -0.26 0.45 -0.47 -0.55 8.50 7.66 2gpqA1 CYS 136 HA -0.39 -0.14 0.49 -0.75 4.58 3.79 2gpqA1 CYS 136 HB2 -0.51 0.03 0.17 -0.04 2.97 2.63 2gpqA1 CYS 136 HB3 -1.76 -0.14 0.02 -0.04 2.97 1.06 2gpqA1 LEU 137 H -0.31 0.84 -0.06 -0.55 8.37 8.30 2gpqA1 LEU 137 HA 0.13 -0.03 0.39 -0.75 4.35 4.09 2gpqA1 LEU 137 HB2 -0.31 0.12 0.08 -0.04 1.64 1.48 2gpqA1 LEU 137 HB3 -0.59 0.01 0.04 -0.04 1.64 1.05 2gpqA1 LEU 137 HG -0.16 -0.06 -0.02 -0.04 1.64 1.36 2gpqA1 LEU 137 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.38 2gpqA1 LEU 137 HD23 -0.39 0.00 -0.17 -0.04 0.89 0.29 2gpqA1 ILE 138 H -0.31 0.38 -0.19 -0.55 8.25 7.58 2gpqA1 ILE 138 HA -0.18 0.07 0.52 -0.75 4.18 3.83 2gpqA1 ILE 138 HB 0.07 -0.11 -0.01 -0.04 1.89 1.81 2gpqA1 ILE 138 HG12 -0.09 0.16 0.15 -0.04 1.49 1.67 2gpqA1 ILE 138 HG13 0.03 0.10 -0.06 -0.04 1.21 1.23 2gpqA1 ILE 138 HG23 -0.31 -0.02 -0.07 -0.04 0.93 0.49 2gpqA1 ILE 138 HD13 0.31 -0.05 -0.06 -0.04 0.88 1.04 2gpqA1 GLY 139 H -0.10 0.57 -0.20 -0.55 8.43 8.15 2gpqA1 GLY 139 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.83 2gpqA1 GLY 139 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 2gpqA1 GLU 140 H -0.14 0.27 0.06 -0.55 8.60 8.24 2gpqA1 GLU 140 HA -0.10 -0.04 0.37 -0.75 4.29 3.76 2gpqA1 GLU 140 HB2 -0.15 0.20 -0.86 -0.04 2.09 1.24 2gpqA1 GLU 140 HB3 -0.20 -0.03 -0.16 -0.04 1.99 1.57 2gpqA1 GLU 140 HG2 -0.06 -0.12 0.18 -0.04 2.34 2.30 2gpqA1 GLU 140 HG3 -0.04 0.17 0.15 -0.04 2.34 2.59 2gpqA1 SER 141 H -0.14 0.18 0.09 -0.55 8.46 8.05 2gpqA1 SER 141 HA -0.13 0.05 0.39 -0.75 4.49 4.05 2gpqA1 SER 141 HB2 -0.27 0.01 -0.12 -0.04 3.95 3.52 2gpqA1 SER 141 HB3 -0.90 0.19 0.17 -0.04 3.93 3.34 2gpqA1 PHE 142 H -0.71 0.93 0.39 -0.55 8.34 8.41 2gpqA1 PHE 142 HA -0.17 0.04 0.49 -0.75 4.62 4.22 2gpqA1 PHE 142 HB2 -0.09 0.23 0.04 -0.04 3.15 3.29 2gpqA1 PHE 142 HB3 -0.09 -0.14 0.08 -0.04 3.06 2.88 2gpqA1 PHE 142 HD2 -0.18 0.01 -0.15 -0.04 7.28 6.92 2gpqA1 PHE 142 HE2 -0.19 -0.01 -0.07 -0.04 7.38 7.08 2gpqA1 PHE 142 HZ -0.41 -0.03 -0.06 -0.04 7.32 6.78 2gpqA1 ASP 143 H -0.05 -0.03 -0.73 -0.55 8.40 7.05 2gpqA1 ASP 143 HA 0.02 0.05 0.16 -0.75 4.63 4.10 2gpqA1 ASP 143 HB2 0.10 0.12 -0.37 -0.04 2.71 2.53 2gpqA1 ASP 143 HB3 0.30 -0.09 0.08 -0.04 2.70 2.95 2gpqA1 ASP 144 H 0.04 0.14 0.14 -0.55 8.40 8.18 2gpqA1 ASP 144 HA -0.01 0.16 0.39 -0.75 4.63 4.41 2gpqA1 ASP 144 HB2 -0.21 -0.01 0.06 -0.04 2.71 2.51 2gpqA1 ASP 144 HB3 -0.09 0.04 0.10 -0.04 2.70 2.71 2gpqA1 TYR 145 H 0.16 0.10 -0.31 -0.55 8.29 7.69 2gpqA1 TYR 145 HA 0.03 -0.01 0.36 -0.75 4.56 4.18 2gpqA1 TYR 145 HB2 0.03 0.42 0.08 -0.04 3.06 3.55 2gpqA1 TYR 145 HB3 0.04 -0.13 0.04 -0.04 2.98 2.89 2gpqA1 TYR 145 HD2 0.04 -0.01 -0.01 -0.04 7.15 7.13 2gpqA1 TYR 145 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.85 2gpqA1 SER 146 H 0.14 0.65 -0.62 -0.55 8.46 8.08 2gpqA1 SER 146 HA 0.07 -0.11 0.36 -0.75 4.49 4.06 2gpqA1 SER 146 HB2 0.11 -0.06 0.16 -0.04 3.95 4.12 2gpqA1 SER 146 HB3 0.15 0.05 -0.02 -0.04 3.93 4.07 2gpqA1 ASP 147 H 0.02 0.59 -0.44 -0.55 8.40 8.03 2gpqA1 ASP 147 HA -0.01 0.04 0.31 -0.75 4.63 4.23 2gpqA1 ASP 147 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 2gpqA1 ASP 147 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.60 2gpqA1 ASP 148 H 0.04 0.46 -0.44 -0.55 8.40 7.91 2gpqA1 ASP 148 HA 0.01 0.06 0.55 -0.75 4.63 4.50 2gpqA1 ASP 148 HB2 0.04 -0.22 0.14 -0.04 2.71 2.63 2gpqA1 ASP 148 HB3 0.06 0.05 0.14 -0.04 2.70 2.90 2gpqA1 VAL 149 H 0.01 0.29 -0.04 -0.55 8.24 7.94 2gpqA1 VAL 149 HA -0.03 -0.15 0.52 -0.75 4.13 3.72 2gpqA1 VAL 149 HB -0.09 0.18 0.17 -0.04 2.12 2.34 2gpqA1 VAL 149 HG13 -0.11 -0.04 -0.14 -0.04 0.97 0.64 2gpqA1 VAL 149 HG23 -0.03 -0.04 0.07 -0.04 0.95 0.91 2gpqA1 CYS 150 H -0.09 0.13 0.46 -0.55 8.50 8.46 2gpqA1 CYS 150 HA -0.09 0.05 0.54 -0.75 4.58 4.32 2gpqA1 CYS 150 HB2 -0.02 -0.04 0.08 -0.04 2.97 2.96 2gpqA1 CYS 150 HB3 -0.09 0.07 0.06 -0.04 2.97 2.97 2gpqA1 GLY 151 H -0.63 0.42 0.22 -0.55 8.43 7.89 2gpqA1 GLY 151 HA2 -0.40 0.24 0.55 -0.51 4.01 3.88 2gpqA1 GLY 151 HA3 -0.78 -0.07 0.38 -0.51 4.01 3.02 2gpqA1 ALA 152 H -0.34 0.46 0.34 -0.55 8.40 8.31 2gpqA1 ALA 152 HA -0.11 0.05 1.17 -0.75 4.34 4.70 2gpqA1 ALA 152 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.34 2gpqA1 VAL 153 H 0.51 0.36 0.29 -0.55 8.24 8.84 2gpqA1 VAL 153 HA 0.14 0.32 1.21 -0.75 4.13 5.04 2gpqA1 VAL 153 HB 0.27 -0.03 0.05 -0.04 2.12 2.37 2gpqA1 VAL 153 HG13 0.27 -0.00 -0.23 -0.04 0.97 0.96 2gpqA1 VAL 153 HG23 0.55 -0.02 -0.20 -0.04 0.95 1.23 2gpqA1 VAL 154 H -0.10 0.94 0.47 -0.55 8.24 9.00 2gpqA1 VAL 154 HA 0.11 0.22 1.24 -0.75 4.13 4.95 2gpqA1 VAL 154 HB 0.15 -0.06 0.20 -0.04 2.12 2.38 2gpqA1 VAL 154 HG13 0.14 -0.04 -0.05 -0.04 0.97 0.97 2gpqA1 VAL 154 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 2gpqA1 ASN 155 H 0.05 0.30 0.15 -0.55 8.53 8.49 2gpqA1 ASN 155 HA -0.08 0.32 1.16 -0.75 4.76 5.41 2gpqA1 ASN 155 HB2 -0.03 -0.03 -0.02 -0.04 2.88 2.75 2gpqA1 ASN 155 HB3 -0.08 0.04 -0.00 -0.04 2.79 2.70 2gpqA1 ASN 155 HD21 0.02 -0.01 0.03 -0.04 7.03 7.02 2gpqA1 ASN 155 HD22 0.03 0.01 -0.09 -0.04 7.74 7.64 2gpqA1 VAL 156 H -0.03 0.58 0.22 -0.55 8.24 8.47 2gpqA1 VAL 156 HA 0.02 0.17 1.10 -0.75 4.13 4.67 2gpqA1 VAL 156 HB 0.01 0.09 0.01 -0.04 2.12 2.20 2gpqA1 VAL 156 HG13 0.01 0.05 -0.63 -0.04 0.97 0.36 2gpqA1 VAL 156 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.74 2gpqA1 ARG 157 H 0.01 0.45 0.18 -0.55 8.46 8.55 2gpqA1 ARG 157 HA 0.00 -0.03 0.55 -0.75 4.34 4.11 2gpqA1 ARG 157 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 2gpqA1 ARG 157 HB3 0.00 0.02 0.10 -0.04 1.80 1.88 2gpqA1 ARG 157 HG2 0.02 0.14 0.14 -0.04 1.67 1.93 2gpqA1 ARG 157 HG3 0.02 -0.19 0.33 -0.04 1.67 1.79 2gpqA1 ARG 157 HD2 0.02 0.01 0.05 -0.04 3.22 3.26 2gpqA1 ARG 157 HD3 0.01 -0.04 0.08 -0.04 3.22 3.23 2gpqA1 ALA 158 H 0.01 0.09 0.36 -0.55 8.40 8.31 2gpqA1 ALA 158 HA 0.02 0.02 0.45 -0.75 4.34 4.07 2gpqA1 ALA 158 HB3 0.01 0.04 0.00 -0.04 1.41 1.43 2gpqA1 LYS 159 H 0.01 0.22 0.46 -0.55 8.42 8.56 2gpqA1 LYS 159 HA 0.01 0.26 0.85 -0.75 4.32 4.68 2gpqA1 LYS 159 HB2 0.01 0.03 0.02 -0.04 1.87 1.89 2gpqA1 LYS 159 HB3 0.01 -0.00 0.10 -0.04 1.79 1.86 2gpqA1 LYS 159 HG2 0.01 -0.02 0.17 -0.04 1.46 1.58 2gpqA1 LYS 159 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 2gpqA1 LYS 159 HD2 0.02 -0.07 -0.16 -0.04 1.69 1.43 2gpqA1 LYS 159 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.56 2gpqA1 LYS 159 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 2gpqA1 LYS 159 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2gpqA1 GLY 160 H 0.02 0.55 0.17 -0.55 8.43 8.62 2gpqA1 GLY 160 HA2 0.03 -0.09 0.86 -0.51 4.01 4.30 2gpqA1 GLY 160 HA3 0.03 0.03 0.41 -0.51 4.01 3.97 2gpqA1 ASP 161 H 0.04 0.07 0.13 -0.55 8.40 8.10 2gpqA1 ASP 161 HA 0.04 0.06 0.64 -0.75 4.63 4.61 2gpqA1 ASP 161 HB2 0.02 0.04 -0.08 -0.04 2.71 2.65 2gpqA1 ASP 161 HB3 0.06 -0.12 -0.10 -0.04 2.70 2.51 2gpqA1 LYS 162 H 0.06 0.28 0.05 -0.55 8.42 8.25 2gpqA1 LYS 162 HA 0.11 0.04 1.11 -0.75 4.32 4.82 2gpqA1 LYS 162 HB2 0.05 -0.07 0.25 -0.04 1.87 2.06 2gpqA1 LYS 162 HB3 0.07 0.09 0.21 -0.04 1.79 2.11 2gpqA1 LYS 162 HG2 0.05 -0.11 -0.58 -0.04 1.46 0.77 2gpqA1 LYS 162 HG3 0.03 0.02 0.08 -0.04 1.46 1.54 2gpqA1 LYS 162 HD2 0.04 0.03 0.00 -0.04 1.69 1.72 2gpqA1 LYS 162 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.61 2gpqA1 LYS 162 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 2gpqA1 LYS 162 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 2gpqA1 ILE 163 H 0.16 0.40 0.27 -0.55 8.25 8.53 2gpqA1 ILE 163 HA 0.21 0.21 1.12 -0.75 4.18 4.96 2gpqA1 ILE 163 HB 0.27 -0.04 0.01 -0.04 1.89 2.09 2gpqA1 ILE 163 HG12 0.55 0.06 -0.18 -0.04 1.49 1.87 2gpqA1 ILE 163 HG13 0.27 -0.15 -0.65 -0.04 1.21 0.64 2gpqA1 ILE 163 HG23 0.29 0.02 -0.16 -0.04 0.93 1.04 2gpqA1 ILE 163 HD13 0.49 -0.00 -0.19 -0.04 0.88 1.14 2gpqA1 ALA 164 H 0.18 0.68 0.37 -0.55 8.40 9.09 2gpqA1 ALA 164 HA 0.21 0.32 1.16 -0.75 4.34 5.27 2gpqA1 ALA 164 HB3 0.17 -0.00 0.06 -0.04 1.41 1.59 2gpqA1 ILE 165 H 0.37 0.47 0.37 -0.55 8.25 8.91 2gpqA1 ILE 165 HA 0.08 0.19 1.24 -0.75 4.18 4.94 2gpqA1 ILE 165 HB 0.54 -0.07 0.11 -0.04 1.89 2.43 2gpqA1 ILE 165 HG12 -0.13 0.05 -0.13 -0.04 1.49 1.24 2gpqA1 ILE 165 HG13 0.02 -0.12 -0.64 -0.04 1.21 0.43 2gpqA1 ILE 165 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.84 2gpqA1 ILE 165 HD13 -0.50 0.01 -0.10 -0.04 0.88 0.24 2gpqA1 TRP 166 H -0.37 1.01 0.52 -0.55 7.97 8.59 2gpqA1 TRP 166 HA -0.32 0.21 1.45 -0.75 4.62 5.20 2gpqA1 TRP 166 HB2 -0.13 0.01 0.00 -0.04 3.23 3.07 2gpqA1 TRP 166 HB3 -0.17 0.04 0.01 -0.04 3.23 3.07 2gpqA1 TRP 166 HD1 -0.02 -0.15 -0.34 -0.04 7.22 6.66 2gpqA1 TRP 166 HE1 0.04 -0.11 -0.16 -0.04 10.20 9.92 2gpqA1 TRP 166 HE3 -0.14 0.11 -0.07 -0.04 7.59 7.45 2gpqA1 TRP 166 HZ2 0.22 -0.03 -0.25 -0.04 7.44 7.33 2gpqA1 TRP 166 HZ3 -0.41 -0.04 -0.13 -0.04 7.13 6.50 2gpqA1 TRP 166 HH2 -0.63 -0.00 -0.18 -0.04 7.19 6.34 2gpqA1 THR 167 H -0.18 0.74 0.35 -0.55 8.28 8.63 2gpqA1 THR 167 HA -0.02 0.07 0.67 -0.75 4.39 4.35 2gpqA1 THR 167 HB -0.12 -0.09 -0.07 -0.04 4.32 4.00 2gpqA1 THR 167 HG23 0.02 -0.04 -0.21 -0.04 1.22 0.95 2gpqA1 THR 168 H -0.00 0.43 0.11 -0.55 8.28 8.27 2gpqA1 THR 168 HA 0.01 0.09 0.52 -0.75 4.39 4.26 2gpqA1 THR 168 HB -0.01 0.24 0.25 -0.04 4.32 4.76 2gpqA1 THR 168 HG23 0.01 -0.08 0.15 -0.04 1.22 1.26 2gpqA1 GLU 169 H 0.00 0.10 -0.05 -0.55 8.60 8.11 2gpqA1 GLU 169 HA -0.01 0.29 0.97 -0.75 4.29 4.79 2gpqA1 GLU 169 HB2 0.01 -0.09 0.09 -0.04 2.09 2.05 2gpqA1 GLU 169 HB3 0.00 0.14 0.01 -0.04 1.99 2.10 2gpqA1 GLU 169 HG2 0.02 0.07 0.09 -0.04 2.34 2.47 2gpqA1 GLU 169 HG3 0.03 -0.10 0.22 -0.04 2.34 2.45 2gpqA1 CYS 170 H -0.02 0.40 -0.01 -0.55 8.50 8.32 2gpqA1 CYS 170 HA -0.01 0.02 0.22 -0.75 4.58 4.05 2gpqA1 CYS 170 HB2 -0.03 0.12 -0.03 -0.04 2.97 2.98 2gpqA1 CYS 170 HB3 -0.00 0.05 -0.05 -0.04 2.97 2.93 2gpqA1 GLU 171 H 0.01 0.01 -0.74 -0.55 8.60 7.34 2gpqA1 GLU 171 HA 0.03 0.13 0.45 -0.75 4.29 4.14 2gpqA1 GLU 171 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 2gpqA1 GLU 171 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 2gpqA1 GLU 171 HG2 0.02 -0.03 -0.09 -0.04 2.34 2.20 2gpqA1 GLU 171 HG3 0.02 0.03 -0.09 -0.04 2.34 2.26 2gpqA1 ASN 172 H 0.03 0.79 -0.21 -0.55 8.53 8.59 2gpqA1 ASN 172 HA 0.05 0.10 0.54 -0.75 4.76 4.71 2gpqA1 ASN 172 HB2 0.05 0.04 0.18 -0.04 2.88 3.11 2gpqA1 ASN 172 HB3 0.06 0.03 0.24 -0.04 2.79 3.08 2gpqA1 ASN 172 HD21 0.07 0.05 0.08 -0.04 7.03 7.19 2gpqA1 ASN 172 HD22 0.14 0.05 0.06 -0.04 7.74 7.94 2gpqA1 ARG 173 H 0.04 0.84 0.00 -0.55 8.46 8.79 2gpqA1 ARG 173 HA 0.06 0.05 0.32 -0.75 4.34 4.02 2gpqA1 ARG 173 HB2 0.04 0.13 0.14 -0.04 1.90 2.17 2gpqA1 ARG 173 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 2gpqA1 ARG 173 HG2 0.02 -0.09 -0.04 -0.04 1.67 1.52 2gpqA1 ARG 173 HG3 0.04 0.02 0.08 -0.04 1.67 1.76 2gpqA1 ARG 173 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2gpqA1 ARG 173 HD3 0.02 0.04 0.04 -0.04 3.22 3.28 2gpqA1 GLU 174 H 0.06 0.10 -0.53 -0.55 8.60 7.67 2gpqA1 GLU 174 HA 0.01 0.08 0.38 -0.75 4.29 4.01 2gpqA1 GLU 174 HB2 0.09 -0.04 0.07 -0.04 2.09 2.17 2gpqA1 GLU 174 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 2gpqA1 GLU 174 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 2gpqA1 GLU 174 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2gpqA1 ALA 175 H 0.10 0.41 -0.11 -0.55 8.40 8.25 2gpqA1 ALA 175 HA 0.05 0.11 0.64 -0.75 4.34 4.39 2gpqA1 ALA 175 HB3 0.14 0.02 0.03 -0.04 1.41 1.57 2gpqA1 VAL 176 H 0.15 0.49 -0.04 -0.55 8.24 8.29 2gpqA1 VAL 176 HA 0.62 0.04 0.30 -0.75 4.13 4.33 2gpqA1 VAL 176 HB 0.08 -0.02 0.11 -0.04 2.12 2.25 2gpqA1 VAL 176 HG13 -0.12 0.00 -0.10 -0.04 0.97 0.71 2gpqA1 VAL 176 HG23 0.06 -0.02 -0.25 -0.04 0.95 0.69 2gpqA1 THR 177 H 0.11 0.72 -0.02 -0.55 8.28 8.54 2gpqA1 THR 177 HA 0.09 0.09 0.57 -0.75 4.39 4.39 2gpqA1 THR 177 HB -0.00 -0.00 -0.03 -0.04 4.32 4.25 2gpqA1 THR 177 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 2gpqA1 HIS 178 H 0.09 0.35 -0.08 -0.55 8.41 8.23 2gpqA1 HIS 178 HA -0.07 0.03 0.43 -0.75 4.63 4.26 2gpqA1 HIS 178 HB2 -0.12 0.02 0.27 -0.04 3.26 3.39 2gpqA1 HIS 178 HB3 -0.14 0.02 0.23 -0.04 3.20 3.26 2gpqA1 HIS 178 HD2 -0.44 -0.03 0.00 -0.04 6.97 6.46 2gpqA1 HIS 178 HE1 -0.06 -0.00 0.01 -0.04 7.75 7.66 2gpqA1 ILE 179 H -0.03 0.37 -0.12 -0.55 8.25 7.92 2gpqA1 ILE 179 HA -0.15 0.10 0.55 -0.75 4.18 3.93 2gpqA1 ILE 179 HB -0.70 -0.03 0.06 -0.04 1.89 1.18 2gpqA1 ILE 179 HG12 -0.18 -0.11 -0.10 -0.04 1.49 1.06 2gpqA1 ILE 179 HG13 -0.62 0.12 -0.08 -0.04 1.21 0.59 2gpqA1 ILE 179 HG23 -0.08 -0.04 0.09 -0.04 0.93 0.86 2gpqA1 ILE 179 HD13 -1.90 -0.03 -0.21 -0.04 0.88 -1.30 2gpqA1 GLY 180 H -0.25 0.28 -0.40 -0.55 8.43 7.51 2gpqA1 GLY 180 HA2 -1.46 0.04 0.57 -0.51 4.01 2.65 2gpqA1 GLY 180 HA3 -0.96 0.23 0.38 -0.51 4.01 3.15 2gpqA1 ARG 181 H -0.10 0.80 -0.03 -0.55 8.46 8.58 2gpqA1 ARG 181 HA -0.04 0.06 0.61 -0.75 4.34 4.21 2gpqA1 ARG 181 HB2 -0.02 -0.01 0.17 -0.04 1.90 2.00 2gpqA1 ARG 181 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 2gpqA1 ARG 181 HG2 -0.04 0.00 -0.03 -0.04 1.67 1.57 2gpqA1 ARG 181 HG3 -0.04 -0.05 0.10 -0.04 1.67 1.64 2gpqA1 ARG 181 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.11 2gpqA1 ARG 181 HD3 -0.08 -0.02 -0.00 -0.04 3.22 3.08 2gpqA1 VAL 182 H -0.05 0.38 -0.22 -0.55 8.24 7.80 2gpqA1 VAL 182 HA -0.02 0.06 0.55 -0.75 4.13 3.97 2gpqA1 VAL 182 HB -0.02 0.16 0.19 -0.04 2.12 2.41 2gpqA1 VAL 182 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.85 2gpqA1 VAL 182 HG23 0.12 -0.03 0.09 -0.04 0.95 1.09 2gpqA1 TYR 183 H -0.03 0.31 -0.36 -0.55 8.29 7.66 2gpqA1 TYR 183 HA -0.06 0.07 0.41 -0.75 4.56 4.23 2gpqA1 TYR 183 HB2 -0.02 0.09 0.13 -0.04 3.06 3.22 2gpqA1 TYR 183 HB3 -0.37 0.03 0.15 -0.04 2.98 2.75 2gpqA1 TYR 183 HD2 -0.02 0.00 -0.14 -0.04 7.15 6.95 2gpqA1 TYR 183 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.71 2gpqA1 LYS 184 H -0.05 0.39 -0.28 -0.55 8.42 7.93 2gpqA1 LYS 184 HA -0.16 0.06 0.46 -0.75 4.32 3.93 2gpqA1 LYS 184 HB2 0.01 -0.08 0.10 -0.04 1.87 1.85 2gpqA1 LYS 184 HB3 0.03 0.06 0.14 -0.04 1.79 1.97 2gpqA1 LYS 184 HG2 0.01 0.09 0.16 -0.04 1.46 1.68 2gpqA1 LYS 184 HG3 -0.04 -0.03 0.19 -0.04 1.46 1.53 2gpqA1 LYS 184 HD2 0.00 -0.07 -0.08 -0.04 1.69 1.50 2gpqA1 LYS 184 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 2gpqA1 LYS 184 HE2 -0.03 0.18 0.16 -0.04 2.99 3.25 2gpqA1 LYS 184 HE3 -0.04 -0.04 -0.12 -0.04 2.99 2.75 2gpqA1 GLU 185 H -0.08 0.38 -0.35 -0.55 8.60 8.01 2gpqA1 GLU 185 HA -0.06 0.03 0.56 -0.75 4.29 4.06 2gpqA1 GLU 185 HB2 -0.04 0.03 0.19 -0.04 2.09 2.23 2gpqA1 GLU 185 HB3 -0.05 -0.02 0.24 -0.04 1.99 2.13 2gpqA1 GLU 185 HG2 -0.04 -0.01 -0.11 -0.04 2.34 2.15 2gpqA1 GLU 185 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 2gpqA1 ARG 186 H -0.10 0.66 -0.05 -0.55 8.46 8.42 2gpqA1 ARG 186 HA -0.07 0.02 0.41 -0.75 4.34 3.95 2gpqA1 ARG 186 HB2 -0.07 -0.01 0.18 -0.04 1.90 1.96 2gpqA1 ARG 186 HB3 -0.14 0.01 0.09 -0.04 1.80 1.72 2gpqA1 ARG 186 HG2 -0.05 -0.02 0.08 -0.04 1.67 1.64 2gpqA1 ARG 186 HG3 -0.06 -0.07 0.01 -0.04 1.67 1.51 2gpqA1 ARG 186 HD2 -0.09 -0.04 -0.11 -0.04 3.22 2.94 2gpqA1 ARG 186 HD3 -0.11 0.08 -0.40 -0.04 3.22 2.74 2gpqA1 LEU 187 H -0.29 0.28 -0.50 -0.55 8.37 7.31 2gpqA1 LEU 187 HA -0.42 0.02 0.43 -0.75 4.35 3.63 2gpqA1 LEU 187 HB2 -0.53 0.10 0.18 -0.04 1.64 1.34 2gpqA1 LEU 187 HB3 -0.75 -0.10 -0.06 -0.04 1.64 0.69 2gpqA1 LEU 187 HG -1.59 -0.06 -0.03 -0.04 1.64 -0.08 2gpqA1 LEU 187 HD13 -1.01 -0.03 -0.01 -0.04 0.93 -0.16 2gpqA1 LEU 187 HD23 -0.55 -0.02 -0.04 -0.04 0.89 0.24 2gpqA1 GLY 188 H -0.17 0.17 -0.51 -0.55 8.43 7.37 2gpqA1 GLY 188 HA2 -0.07 0.05 0.29 -0.51 4.01 3.77 2gpqA1 GLY 188 HA3 -0.07 0.09 0.60 -0.51 4.01 4.13 2gpqA1 LEU 189 H -0.11 0.64 0.23 -0.55 8.37 8.58 2gpqA1 LEU 189 HA -0.04 -0.12 0.74 -0.75 4.35 4.18 2gpqA1 LEU 189 HB2 -0.02 -0.05 0.14 -0.04 1.64 1.66 2gpqA1 LEU 189 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.55 2gpqA1 LEU 189 HG -0.19 0.20 0.15 -0.04 1.64 1.76 2gpqA1 LEU 189 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 2gpqA1 LEU 189 HD23 -0.21 -0.00 -0.25 -0.04 0.89 0.39 2gpqA1 PRO 190 HA 0.02 0.05 0.37 -0.51 4.44 4.36 2gpqA1 PRO 190 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 2gpqA1 PRO 190 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 2gpqA1 PRO 190 HG2 -0.03 0.03 0.03 -0.04 2.03 2.01 2gpqA1 PRO 190 HG3 -0.01 -0.06 0.03 -0.04 2.03 1.95 2gpqA1 PRO 190 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 2gpqA1 PRO 190 HD3 -0.03 0.01 0.07 -0.04 3.65 3.66 2gpqA1 PRO 191 HA 0.00 0.10 0.55 -0.51 4.44 4.58 2gpqA1 PRO 191 HB2 0.00 0.01 0.15 -0.04 2.28 2.40 2gpqA1 PRO 191 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.97 2gpqA1 PRO 191 HG2 -0.01 0.12 -0.12 -0.04 2.03 1.97 2gpqA1 PRO 191 HG3 -0.01 -0.01 -0.04 -0.04 2.03 1.93 2gpqA1 PRO 191 HD2 -0.02 0.17 -1.08 -0.04 3.68 2.70 2gpqA1 PRO 191 HD3 -0.02 0.03 -0.10 -0.04 3.65 3.51 2gpqA1 LYS 192 H 0.01 0.67 -0.60 -0.55 8.42 7.95 2gpqA1 LYS 192 HA 0.02 -0.04 0.41 -0.75 4.32 3.95 2gpqA1 LYS 192 HB2 0.02 0.17 -0.32 -0.04 1.87 1.70 2gpqA1 LYS 192 HB3 0.02 -0.05 0.12 -0.04 1.79 1.83 2gpqA1 LYS 192 HG2 0.03 -0.05 0.12 -0.04 1.46 1.52 2gpqA1 LYS 192 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 2gpqA1 LYS 192 HD2 0.05 -0.04 -0.00 -0.04 1.69 1.66 2gpqA1 LYS 192 HD3 0.04 0.03 -0.18 -0.04 1.68 1.53 2gpqA1 LYS 192 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2gpqA1 LYS 192 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2gpqA1 ILE 193 H 0.01 0.20 0.29 -0.55 8.25 8.20 2gpqA1 ILE 193 HA 0.04 0.04 0.73 -0.75 4.18 4.23 2gpqA1 ILE 193 HB -0.01 -0.09 0.12 -0.04 1.89 1.87 2gpqA1 ILE 193 HG12 0.06 -0.00 0.02 -0.04 1.49 1.52 2gpqA1 ILE 193 HG13 0.02 0.09 0.08 -0.04 1.21 1.36 2gpqA1 ILE 193 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.90 2gpqA1 ILE 193 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 2gpqA1 VAL 194 H 0.05 0.15 0.19 -0.55 8.24 8.07 2gpqA1 VAL 194 HA 0.06 -0.02 0.65 -0.75 4.13 4.07 2gpqA1 VAL 194 HB 0.05 -0.04 0.10 -0.04 2.12 2.18 2gpqA1 VAL 194 HG13 0.06 -0.04 -0.40 -0.04 0.97 0.55 2gpqA1 VAL 194 HG23 0.04 0.06 -0.00 -0.04 0.95 1.00 2gpqA1 ILE 195 H 0.10 -0.11 0.17 -0.55 8.25 7.86 2gpqA1 ILE 195 HA 0.11 0.40 1.10 -0.75 4.18 5.05 2gpqA1 ILE 195 HB 0.10 0.00 0.01 -0.04 1.89 1.97 2gpqA1 ILE 195 HG12 0.25 -0.06 -0.26 -0.04 1.49 1.39 2gpqA1 ILE 195 HG13 0.19 0.10 -0.39 -0.04 1.21 1.07 2gpqA1 ILE 195 HG23 0.16 -0.06 0.16 -0.04 0.93 1.15 2gpqA1 ILE 195 HD13 0.16 -0.01 -0.06 -0.04 0.88 0.93 2gpqA1 GLY 196 H 0.08 0.32 0.19 -0.55 8.43 8.48 2gpqA1 GLY 196 HA2 0.03 0.20 0.52 -0.51 4.01 4.25 2gpqA1 GLY 196 HA3 0.01 0.00 0.25 -0.51 4.01 3.77 2gpqA1 TYR 197 H -0.27 0.42 0.35 -0.55 8.29 8.24 2gpqA1 TYR 197 HA -0.20 0.18 1.13 -0.75 4.56 4.91 2gpqA1 TYR 197 HB2 -0.51 0.09 0.10 -0.04 3.06 2.70 2gpqA1 TYR 197 HB3 -1.90 -0.24 0.28 -0.04 2.98 1.08 2gpqA1 TYR 197 HD2 -0.47 -0.08 -0.20 -0.04 7.15 6.36 2gpqA1 TYR 197 HE2 -0.48 0.10 -0.06 -0.04 6.85 6.37 2gpqA1 GLN 198 H -0.48 0.66 0.34 -0.55 8.47 8.45 2gpqA1 GLN 198 HA -0.43 0.11 0.94 -0.75 4.36 4.22 2gpqA1 GLN 198 HB2 -0.26 0.04 -0.10 -0.04 2.15 1.78 2gpqA1 GLN 198 HB3 -0.22 0.01 -0.12 -0.04 2.02 1.64 2gpqA1 GLN 198 HG2 -0.17 0.01 -0.11 -0.04 2.40 2.09 2gpqA1 GLN 198 HG3 -0.29 0.11 0.13 -0.04 2.39 2.30 2gpqA1 GLN 198 HE21 -0.13 0.01 -0.16 -0.04 6.97 6.64 2gpqA1 GLN 198 HE22 -0.22 -0.00 -0.14 -0.04 7.69 7.29 2gpqA1 SER 199 H -0.40 0.21 0.12 -0.55 8.46 7.84 2gpqA1 SER 199 HA -0.37 0.19 1.09 -0.75 4.49 4.65 2gpqA1 SER 199 HB2 -0.40 0.05 0.03 -0.04 3.95 3.60 2gpqA1 SER 199 HB3 -0.20 -0.00 0.09 -0.04 3.93 3.78 2gpqA1 HIS 200 H -0.07 0.58 0.28 -0.55 8.41 8.65 2gpqA1 HIS 200 HA -0.16 0.05 0.42 -0.75 4.63 4.19 2gpqA1 HIS 200 HB2 -0.15 0.27 0.15 -0.04 3.26 3.49 2gpqA1 HIS 200 HB3 -0.11 0.12 0.17 -0.04 3.20 3.33 2gpqA1 HIS 200 HD2 -0.08 -0.03 -0.09 -0.04 6.97 6.74 2gpqA1 HIS 200 HE1 -0.10 -0.05 -0.06 -0.04 7.75 7.50 2gpqA1 ALA 201 H -0.04 0.13 -0.17 -0.55 8.40 7.77 2gpqA1 ALA 201 HA -0.06 0.09 0.35 -0.75 4.34 3.97 2gpqA1 ALA 201 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 2gpqA1 ASP 202 H -0.14 0.32 -0.63 -0.55 8.40 7.40 2gpqA1 ASP 202 HA -0.09 0.03 0.37 -0.75 4.63 4.18 2gpqA1 ASP 202 HB2 -0.16 0.08 0.17 -0.04 2.71 2.76 2gpqA1 ASP 202 HB3 -0.15 0.03 -0.02 -0.04 2.70 2.52 2gpqA1 THR 203 H -0.25 0.56 -0.31 -0.55 8.28 7.73 2gpqA1 THR 203 HA -0.15 0.01 0.37 -0.75 4.39 3.86 2gpqA1 THR 203 HB -0.40 -0.01 0.14 -0.04 4.32 4.01 2gpqA1 THR 203 HG23 -0.47 -0.05 -0.01 -0.04 1.22 0.64 2gpqA1 ALA 204 H -0.13 0.37 -0.43 -0.55 8.40 7.66 2gpqA1 ALA 204 HA -0.07 0.14 0.70 -0.75 4.34 4.36 2gpqA1 ALA 204 HB3 -0.05 -0.03 0.12 -0.04 1.41 1.41 2gpqA1 THR 205 H -0.07 0.32 -0.68 -0.55 8.28 7.30 2gpqA1 THR 205 HA -0.04 0.04 0.54 -0.75 4.39 4.18 2gpqA1 THR 205 HB -0.04 -0.08 0.11 -0.04 4.32 4.27 2gpqA1 THR 205 HG23 -0.02 -0.00 0.05 -0.04 1.22 1.20 2gpqA1 LYS 206 H -0.06 0.12 0.26 -0.55 8.42 8.18 2gpqA1 LYS 206 HA -0.06 -0.06 0.35 -0.75 4.32 3.80 2gpqA1 LYS 206 HB2 -0.05 -0.21 0.18 -0.04 1.87 1.74 2gpqA1 LYS 206 HB3 -0.07 0.07 -0.01 -0.04 1.79 1.75 2gpqA1 LYS 206 HG2 -0.05 0.03 -0.55 -0.04 1.46 0.85 2gpqA1 LYS 206 HG3 -0.04 0.09 -0.12 -0.04 1.46 1.35 2gpqA1 LYS 206 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 2gpqA1 LYS 206 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.55 2gpqA1 LYS 206 HE2 -0.04 -0.06 0.04 -0.04 2.99 2.89 2gpqA1 LYS 206 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 2gpqA1 SER 207 H -0.03 -0.03 0.13 -0.55 8.46 7.98 2gpqA1 SER 207 HA -0.02 -0.15 0.45 -0.75 4.49 4.02 2gpqA1 SER 207 HB2 -0.02 0.22 0.22 -0.04 3.95 4.33 2gpqA1 SER 207 HB3 -0.01 -0.09 0.07 -0.04 3.93 3.86 2gpqA1 GLY 208 H -0.01 -0.03 0.09 -0.55 8.43 7.94 2gpqA1 GLY 208 HA2 -0.00 -0.05 0.37 -0.51 4.01 3.81 2gpqA1 GLY 208 HA3 -0.00 0.12 0.34 -0.51 4.01 3.96 2gpqA1 SER 209 H 0.01 0.06 0.14 -0.55 8.46 8.13 2gpqA1 SER 209 HA 0.02 0.13 0.67 -0.75 4.49 4.56 2gpqA1 SER 209 HB2 0.04 -0.05 0.10 -0.04 3.95 4.00 2gpqA1 SER 209 HB3 0.04 0.01 -0.03 -0.04 3.93 3.91 2gpqA1 THR 210 H 0.03 0.12 0.09 -0.55 8.28 7.97 2gpqA1 THR 210 HA 0.02 0.22 0.93 -0.75 4.39 4.80 2gpqA1 THR 210 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 2gpqA1 THR 210 HG23 -0.00 0.05 -0.15 -0.04 1.22 1.07 2gpqA1 THR 211 H 0.03 0.11 0.09 -0.55 8.28 7.97 2gpqA1 THR 211 HA 0.05 0.27 0.84 -0.75 4.39 4.79 2gpqA1 THR 211 HB 0.03 0.07 -0.03 -0.04 4.32 4.34 2gpqA1 THR 211 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 2gpqA1 LYS 212 H 0.09 0.15 0.06 -0.55 8.42 8.16 2gpqA1 LYS 212 HA 0.27 0.08 0.37 -0.75 4.32 4.28 2gpqA1 LYS 212 HB2 0.13 -0.01 0.20 -0.04 1.87 2.15 2gpqA1 LYS 212 HB3 0.22 0.00 0.10 -0.04 1.79 2.08 2gpqA1 LYS 212 HG2 0.00 0.04 -0.00 -0.04 1.46 1.47 2gpqA1 LYS 212 HG3 0.04 -0.00 0.06 -0.04 1.46 1.52 2gpqA1 LYS 212 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 2gpqA1 LYS 212 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 2gpqA1 LYS 212 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2gpqA1 LYS 212 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 2gpqA1 ASN 213 H 0.28 0.54 0.18 -0.55 8.53 8.98 2gpqA1 ASN 213 HA 0.11 -0.01 0.36 -0.75 4.76 4.46 2gpqA1 ASN 213 HB2 -0.13 -0.10 0.08 -0.04 2.88 2.68 2gpqA1 ASN 213 HB3 0.06 0.17 0.06 -0.04 2.79 3.04 2gpqA1 ASN 213 HD21 -0.02 -0.06 -0.14 -0.04 7.03 6.77 2gpqA1 ASN 213 HD22 0.00 0.02 -0.15 -0.04 7.74 7.57 2gpqA1 ARG 214 H -0.24 0.00 0.22 -0.55 8.46 7.89 2gpqA1 ARG 214 HA -0.17 0.19 0.43 -0.75 4.34 4.04 2gpqA1 ARG 214 HB2 -0.08 0.05 0.43 -0.04 1.90 2.26 2gpqA1 ARG 214 HB3 0.01 -0.01 0.26 -0.04 1.80 2.01 2gpqA1 ARG 214 HG2 0.00 -0.05 0.11 -0.04 1.67 1.69 2gpqA1 ARG 214 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 2gpqA1 ARG 214 HD2 -0.06 0.04 0.05 -0.04 3.22 3.21 2gpqA1 ARG 214 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 2gpqA1 PHE 215 H -0.54 0.09 0.34 -0.55 8.34 7.68 2gpqA1 PHE 215 HA 0.05 0.24 0.97 -0.75 4.62 5.12 2gpqA1 PHE 215 HB2 0.06 0.08 -0.03 -0.04 3.15 3.22 2gpqA1 PHE 215 HB3 0.07 0.06 -0.09 -0.04 3.06 3.06 2gpqA1 PHE 215 HD2 0.12 0.02 -0.13 -0.04 7.28 7.25 2gpqA1 PHE 215 HE2 0.12 0.04 -0.11 -0.04 7.38 7.39 2gpqA1 PHE 215 HZ -0.26 0.03 -0.07 -0.04 7.32 6.97 2gpqA1 VAL 216 H 0.17 0.27 0.11 -0.55 8.24 8.24 2gpqA1 VAL 216 HA 0.16 0.31 0.50 -0.75 4.13 4.34 2gpqA1 VAL 216 HB 0.07 0.07 -0.08 -0.04 2.12 2.14 2gpqA1 VAL 216 HG13 0.06 -0.05 -0.35 -0.04 0.97 0.60 2gpqA1 VAL 216 HG23 0.03 0.00 -0.23 -0.04 0.95 0.71 2gpqA1 VAL 217 H 0.15 0.09 -0.02 -0.55 8.24 7.91 2gpqA1 VAL 217 HA 0.07 0.18 0.26 -0.75 4.13 3.88 2gpqA1 VAL 217 HB 0.10 -0.08 -0.29 -0.04 2.12 1.81 2gpqA1 VAL 217 HG13 0.03 0.05 0.07 -0.04 0.97 1.08 2gpqA1 VAL 217 HG23 0.05 0.01 0.07 -0.04 0.95 1.05