============================================================================= 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 -7.684 -1.389 -17.416 -99.200 -91.000 TYR 34 0.840 -0.805 -2.281 -20.709 -99.200 -91.000 HIS 37 0.900 1.359 7.486 -15.183 -99.200 -91.000 TRP 43 1.040 6.185 7.024 -4.567 -99.200 -91.000 TRP6 43 1.020 5.987 5.542 -6.387 -99.200 -91.000 TRP 46 1.040 12.976 1.175 1.250 -99.200 -91.000 TRP6 46 1.020 14.996 1.571 2.404 -99.200 -91.000 PHE 47 1.000 11.532 -9.333 0.364 -99.200 -91.000 PHE 48 1.000 12.270 -3.835 6.229 -99.200 -91.000 TRP 56 1.040 9.938 -9.313 11.583 -99.200 -91.000 TRP6 56 1.020 8.529 -7.656 10.668 -99.200 -91.000 PHE 66 1.000 13.499 2.381 -9.654 -99.200 -91.000 PHE 72 1.000 7.367 0.239 -7.270 -99.200 -91.000 TRP 73 1.040 4.389 0.174 -12.493 -99.200 -91.000 TRP6 73 1.020 2.645 -0.997 -13.567 -99.200 -91.000 TYR 76 0.840 6.577 -5.343 -7.571 -99.200 -91.000 HIS 78 0.900 13.920 -5.529 -15.925 -99.200 -91.000 TYR 91 0.840 8.073 -6.238 -2.429 -99.200 -91.000 PHE 94 1.000 9.646 2.837 3.160 -99.200 -91.000 TRP 102 1.040 17.124 6.053 11.483 -99.200 -91.000 TRP6 102 1.020 18.382 5.198 13.285 -99.200 -91.000 TRP 113 1.040 -6.129 4.135 6.041 -99.200 -91.000 TRP6 113 1.020 -4.461 4.958 4.602 -99.200 -91.000 PHE 129 1.000 -7.022 -6.945 -0.485 -99.200 -91.000 TRP 130 1.040 1.971 -3.960 -4.481 -99.200 -91.000 TRP6 130 1.020 3.341 -3.052 -2.790 -99.200 -91.000 PHE 142 1.000 -7.705 2.089 -4.787 -99.200 -91.000 TYR 145 0.840 -9.038 14.558 -3.999 -99.200 -91.000 TRP 166 1.040 3.474 3.440 6.167 -99.200 -91.000 TRP6 166 1.020 5.699 4.207 5.999 -99.200 -91.000 HIS 178 0.900 -12.965 10.225 -0.497 -99.200 -91.000 TYR 183 0.840 -6.062 -1.184 1.095 -99.200 -91.000 TYR 197 0.840 -6.861 6.563 11.131 -99.200 -91.000 HIS 200 0.900 3.805 5.216 13.306 -99.200 -91.000 PHE 215 1.000 -10.705 5.127 14.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gpqA10 MET 1 HA -0.00 -0.11 0.17 -0.75 4.52 3.83 2gpqA10 MET 1 HB2 -0.00 0.01 0.07 -0.04 2.15 2.18 2gpqA10 MET 1 HB3 -0.00 -0.02 -0.08 -0.04 2.03 1.89 2gpqA10 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2gpqA10 MET 1 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 2gpqA10 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.04 2gpqA10 ALA 2 H -0.00 0.08 0.02 -0.55 8.40 7.95 2gpqA10 ALA 2 HA -0.00 -0.03 0.39 -0.75 4.34 3.94 2gpqA10 ALA 2 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.35 2gpqA10 THR 3 H -0.00 0.50 0.44 -0.55 8.28 8.67 2gpqA10 THR 3 HA -0.00 0.13 0.91 -0.75 4.39 4.67 2gpqA10 THR 3 HB -0.00 0.02 0.06 -0.04 4.32 4.35 2gpqA10 THR 3 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 2gpqA10 VAL 4 H -0.00 0.17 0.10 -0.55 8.24 7.95 2gpqA10 VAL 4 HA -0.00 0.21 0.91 -0.75 4.13 4.49 2gpqA10 VAL 4 HB -0.00 0.02 -0.10 -0.04 2.12 1.99 2gpqA10 VAL 4 HG13 -0.00 0.04 -0.21 -0.04 0.97 0.75 2gpqA10 VAL 4 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 2gpqA10 GLU 5 H -0.00 0.22 0.08 -0.55 8.60 8.35 2gpqA10 GLU 5 HA -0.00 0.20 0.91 -0.75 4.29 4.64 2gpqA10 GLU 5 HB2 -0.00 0.00 -0.08 -0.04 2.09 1.97 2gpqA10 GLU 5 HB3 -0.00 -0.01 -0.05 -0.04 1.99 1.88 2gpqA10 GLU 5 HG2 -0.00 0.04 0.13 -0.04 2.34 2.46 2gpqA10 GLU 5 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 2gpqA10 PRO 6 HA -0.01 0.06 0.37 -0.51 4.44 4.35 2gpqA10 PRO 6 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 2gpqA10 PRO 6 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2gpqA10 PRO 6 HG2 -0.00 0.03 0.19 -0.04 2.03 2.20 2gpqA10 PRO 6 HG3 -0.01 0.05 0.12 -0.04 2.03 2.14 2gpqA10 PRO 6 HD2 -0.00 0.08 0.26 -0.04 3.68 3.97 2gpqA10 PRO 6 HD3 -0.00 0.19 0.17 -0.04 3.65 3.97 2gpqA10 GLU 7 H -0.00 0.24 0.12 -0.55 8.60 8.41 2gpqA10 GLU 7 HA -0.00 0.08 0.25 -0.75 4.29 3.87 2gpqA10 GLU 7 HB2 -0.01 -0.03 -0.49 -0.04 2.09 1.52 2gpqA10 GLU 7 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.95 2gpqA10 GLU 7 HG2 -0.00 -0.09 0.16 -0.04 2.34 2.36 2gpqA10 GLU 7 HG3 -0.00 0.30 0.30 -0.04 2.34 2.89 2gpqA10 THR 8 H -0.00 0.20 0.11 -0.55 8.28 8.04 2gpqA10 THR 8 HA -0.00 0.16 0.98 -0.75 4.39 4.77 2gpqA10 THR 8 HB -0.00 0.08 -0.03 -0.04 4.32 4.32 2gpqA10 THR 8 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 2gpqA10 THR 9 H -0.00 0.13 0.11 -0.55 8.28 7.97 2gpqA10 THR 9 HA -0.01 0.11 0.57 -0.75 4.39 4.31 2gpqA10 THR 9 HB -0.01 -0.05 0.07 -0.04 4.32 4.30 2gpqA10 THR 9 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 2gpqA10 PRO 10 HA -0.00 0.02 0.33 -0.51 4.44 4.27 2gpqA10 PRO 10 HB2 -0.00 0.01 -0.10 -0.04 2.28 2.15 2gpqA10 PRO 10 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2gpqA10 PRO 10 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2gpqA10 PRO 10 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 2gpqA10 PRO 10 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2gpqA10 PRO 10 HD3 -0.00 0.21 0.29 -0.04 3.65 4.10 2gpqA10 THR 11 H -0.00 0.08 0.12 -0.55 8.28 7.93 2gpqA10 THR 11 HA -0.00 0.21 0.68 -0.75 4.39 4.53 2gpqA10 THR 11 HB -0.00 -0.04 0.11 -0.04 4.32 4.35 2gpqA10 THR 11 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 2gpqA10 PRO 12 HA 0.00 -0.03 0.31 -0.51 4.44 4.21 2gpqA10 PRO 12 HB2 0.00 0.01 0.14 -0.04 2.28 2.39 2gpqA10 PRO 12 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 2gpqA10 PRO 12 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 2gpqA10 PRO 12 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2gpqA10 PRO 12 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 2gpqA10 PRO 12 HD3 -0.00 0.44 0.34 -0.04 3.65 4.38 2gpqA10 ASN 13 H 0.00 0.08 0.13 -0.55 8.53 8.20 2gpqA10 ASN 13 HA 0.00 0.02 0.38 -0.75 4.76 4.41 2gpqA10 ASN 13 HB2 0.00 0.03 -0.33 -0.04 2.88 2.54 2gpqA10 ASN 13 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.67 2gpqA10 ASN 13 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 2gpqA10 ASN 13 HD22 0.00 -0.06 0.03 -0.04 7.74 7.67 2gpqA10 PRO 14 HA 0.00 -0.01 0.37 -0.51 4.44 4.30 2gpqA10 PRO 14 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 2gpqA10 PRO 14 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 2gpqA10 PRO 14 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 2gpqA10 PRO 14 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.09 2gpqA10 PRO 14 HD2 0.00 0.34 0.30 -0.04 3.68 4.27 2gpqA10 PRO 14 HD3 0.00 0.06 0.15 -0.04 3.65 3.81 2gpqA10 PRO 15 HA 0.00 0.05 0.40 -0.51 4.44 4.37 2gpqA10 PRO 15 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 2gpqA10 PRO 15 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2gpqA10 PRO 15 HG2 0.00 0.01 -0.12 -0.04 2.03 1.89 2gpqA10 PRO 15 HG3 0.00 0.04 -0.02 -0.04 2.03 2.00 2gpqA10 PRO 15 HD2 0.00 -0.13 -0.07 -0.04 3.68 3.44 2gpqA10 PRO 15 HD3 0.00 0.11 0.09 -0.04 3.65 3.81 2gpqA10 THR 16 H 0.00 0.02 0.09 -0.55 8.28 7.85 2gpqA10 THR 16 HA 0.00 0.01 0.27 -0.75 4.39 3.92 2gpqA10 THR 16 HB 0.00 0.16 0.12 -0.04 4.32 4.57 2gpqA10 THR 16 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 2gpqA10 THR 17 H 0.00 0.09 0.09 -0.55 8.28 7.92 2gpqA10 THR 17 HA 0.00 -0.00 0.41 -0.75 4.39 4.05 2gpqA10 THR 17 HB 0.00 0.21 0.13 -0.04 4.32 4.62 2gpqA10 THR 17 HG23 0.00 -0.04 -0.02 -0.04 1.22 1.12 2gpqA10 GLU 18 H 0.00 0.64 0.23 -0.55 8.60 8.93 2gpqA10 GLU 18 HA 0.00 0.09 0.37 -0.75 4.29 4.00 2gpqA10 GLU 18 HB2 0.00 0.25 0.03 -0.04 2.09 2.34 2gpqA10 GLU 18 HB3 0.00 -0.14 -0.02 -0.04 1.99 1.79 2gpqA10 GLU 18 HG2 0.00 -0.01 -0.12 -0.04 2.34 2.18 2gpqA10 GLU 18 HG3 0.00 -0.12 -0.31 -0.04 2.34 1.87 2gpqA10 GLU 19 H 0.00 0.14 0.09 -0.55 8.60 8.28 2gpqA10 GLU 19 HA 0.00 0.02 0.43 -0.75 4.29 3.98 2gpqA10 GLU 19 HB2 0.00 0.18 -0.00 -0.04 2.09 2.23 2gpqA10 GLU 19 HB3 0.00 0.10 0.14 -0.04 1.99 2.19 2gpqA10 GLU 19 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2gpqA10 GLU 19 HG3 0.00 0.00 -0.19 -0.04 2.34 2.12 2gpqA10 GLU 20 H 0.00 0.55 0.34 -0.55 8.60 8.94 2gpqA10 GLU 20 HA 0.00 0.03 0.36 -0.75 4.29 3.93 2gpqA10 GLU 20 HB2 0.00 0.16 -0.07 -0.04 2.09 2.14 2gpqA10 GLU 20 HB3 0.00 -0.03 0.06 -0.04 1.99 1.97 2gpqA10 GLU 20 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 2gpqA10 GLU 20 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 2gpqA10 LYS 21 H 0.00 0.25 0.00 -0.55 8.42 8.12 2gpqA10 LYS 21 HA -0.00 0.04 0.55 -0.75 4.32 4.16 2gpqA10 LYS 21 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.78 2gpqA10 LYS 21 HB3 -0.00 0.13 0.04 -0.04 1.79 1.91 2gpqA10 LYS 21 HG2 0.00 -0.00 -0.08 -0.04 1.46 1.34 2gpqA10 LYS 21 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2gpqA10 LYS 21 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.60 2gpqA10 LYS 21 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2gpqA10 LYS 21 HE2 0.00 -0.09 -0.02 -0.04 2.99 2.84 2gpqA10 LYS 21 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2gpqA10 THR 22 H -0.00 0.24 0.16 -0.55 8.28 8.13 2gpqA10 THR 22 HA 0.00 0.19 0.78 -0.75 4.39 4.60 2gpqA10 THR 22 HB 0.00 0.02 0.03 -0.04 4.32 4.33 2gpqA10 THR 22 HG23 0.00 0.08 -0.30 -0.04 1.22 0.97 2gpqA10 GLU 23 H 0.00 0.23 0.01 -0.55 8.60 8.30 2gpqA10 GLU 23 HA 0.01 0.12 0.76 -0.75 4.29 4.43 2gpqA10 GLU 23 HB2 -0.01 -0.02 -0.21 -0.04 2.09 1.82 2gpqA10 GLU 23 HB3 0.00 0.02 0.17 -0.04 1.99 2.15 2gpqA10 GLU 23 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 2gpqA10 GLU 23 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.23 2gpqA10 SER 24 H 0.01 0.18 -0.10 -0.55 8.46 8.00 2gpqA10 SER 24 HA 0.00 0.06 0.45 -0.75 4.49 4.24 2gpqA10 SER 24 HB2 -0.01 0.01 0.02 -0.04 3.95 3.92 2gpqA10 SER 24 HB3 -0.01 0.16 0.19 -0.04 3.93 4.23 2gpqA10 ASN 25 H 0.01 0.29 0.16 -0.55 8.53 8.44 2gpqA10 ASN 25 HA 0.01 0.08 0.42 -0.75 4.76 4.52 2gpqA10 ASN 25 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 2gpqA10 ASN 25 HB3 0.01 0.22 0.02 -0.04 2.79 3.01 2gpqA10 ASN 25 HD21 0.02 -0.22 -0.51 -0.04 7.03 6.28 2gpqA10 ASN 25 HD22 0.04 0.04 -0.12 -0.04 7.74 7.66 2gpqA10 GLN 26 H 0.02 0.30 0.21 -0.55 8.47 8.45 2gpqA10 GLN 26 HA 0.03 0.13 0.49 -0.75 4.36 4.26 2gpqA10 GLN 26 HB2 0.02 0.00 -0.18 -0.04 2.15 1.95 2gpqA10 GLN 26 HB3 0.03 -0.18 0.13 -0.04 2.02 1.95 2gpqA10 GLN 26 HG2 0.04 0.21 0.29 -0.04 2.40 2.89 2gpqA10 GLN 26 HG3 0.03 0.01 -0.08 -0.04 2.39 2.31 2gpqA10 GLN 26 HE21 0.05 -0.01 0.11 -0.04 6.97 7.08 2gpqA10 GLN 26 HE22 0.05 0.16 0.08 -0.04 7.69 7.94 2gpqA10 GLU 27 H 0.02 0.16 0.09 -0.55 8.60 8.33 2gpqA10 GLU 27 HA 0.01 0.24 0.83 -0.75 4.29 4.62 2gpqA10 GLU 27 HB2 -0.00 0.04 0.17 -0.04 2.09 2.26 2gpqA10 GLU 27 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 2gpqA10 GLU 27 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 2gpqA10 GLU 27 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 2gpqA10 VAL 28 H 0.02 0.01 -0.06 -0.55 8.24 7.65 2gpqA10 VAL 28 HA -0.01 0.03 0.33 -0.75 4.13 3.73 2gpqA10 VAL 28 HB 0.05 -0.01 0.08 -0.04 2.12 2.20 2gpqA10 VAL 28 HG13 0.04 0.01 -0.12 -0.04 0.97 0.86 2gpqA10 VAL 28 HG23 0.11 0.01 0.01 -0.04 0.95 1.04 2gpqA10 ALA 29 H -0.16 0.05 0.07 -0.55 8.40 7.81 2gpqA10 ALA 29 HA -0.20 -0.01 0.34 -0.75 4.34 3.71 2gpqA10 ALA 29 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2gpqA10 ASN 30 H -0.18 0.04 -0.08 -0.55 8.53 7.76 2gpqA10 ASN 30 HA -0.05 0.06 0.41 -0.75 4.76 4.43 2gpqA10 ASN 30 HB2 -0.05 0.08 -0.40 -0.04 2.88 2.47 2gpqA10 ASN 30 HB3 -0.05 -0.06 -0.05 -0.04 2.79 2.59 2gpqA10 ASN 30 HD21 -0.02 -0.03 0.06 -0.04 7.03 7.00 2gpqA10 ASN 30 HD22 -0.03 -0.10 0.07 -0.04 7.74 7.64 2gpqA10 PRO 31 HA -0.08 0.16 0.49 -0.51 4.44 4.50 2gpqA10 PRO 31 HB2 -0.08 -0.01 0.20 -0.04 2.28 2.35 2gpqA10 PRO 31 HB3 -0.05 0.07 0.07 -0.04 2.02 2.07 2gpqA10 PRO 31 HG2 -0.10 -0.01 -0.05 -0.04 2.03 1.84 2gpqA10 PRO 31 HG3 -0.05 0.11 0.01 -0.04 2.03 2.07 2gpqA10 PRO 31 HD2 -0.15 -0.09 0.00 -0.04 3.68 3.40 2gpqA10 PRO 31 HD3 -0.07 0.25 0.03 -0.04 3.65 3.82 2gpqA10 GLU 32 H -0.09 0.49 -0.56 -0.55 8.60 7.89 2gpqA10 GLU 32 HA -0.04 0.07 0.31 -0.75 4.29 3.89 2gpqA10 GLU 32 HB2 -0.21 0.10 0.00 -0.04 2.09 1.94 2gpqA10 GLU 32 HB3 -0.23 0.00 0.04 -0.04 1.99 1.76 2gpqA10 GLU 32 HG2 -0.12 0.03 -0.01 -0.04 2.34 2.20 2gpqA10 GLU 32 HG3 -0.11 0.02 -0.10 -0.04 2.34 2.11 2gpqA10 HIS 33 H -0.06 0.26 0.36 -0.55 8.41 8.43 2gpqA10 HIS 33 HA 0.07 0.01 0.26 -0.75 4.63 4.21 2gpqA10 HIS 33 HB2 0.23 0.01 -0.38 -0.04 3.26 3.09 2gpqA10 HIS 33 HB3 0.21 -0.01 -0.04 -0.04 3.20 3.31 2gpqA10 HIS 33 HD2 0.07 0.00 0.09 -0.04 6.97 7.09 2gpqA10 HIS 33 HE1 0.04 -0.02 0.02 -0.04 7.75 7.74 2gpqA10 TYR 34 H -0.07 0.04 0.04 -0.55 8.29 7.75 2gpqA10 TYR 34 HA -0.13 0.21 0.73 -0.75 4.56 4.61 2gpqA10 TYR 34 HB2 0.03 0.01 0.08 -0.04 3.06 3.13 2gpqA10 TYR 34 HB3 0.14 0.09 -0.12 -0.04 2.98 3.05 2gpqA10 TYR 34 HD2 0.06 -0.06 -0.09 -0.04 7.15 7.03 2gpqA10 TYR 34 HE2 0.03 0.02 -0.05 -0.04 6.85 6.81 2gpqA10 ILE 35 H -0.32 0.23 0.03 -0.55 8.25 7.65 2gpqA10 ILE 35 HA -0.40 0.15 0.89 -0.75 4.18 4.06 2gpqA10 ILE 35 HB -0.29 0.01 0.02 -0.04 1.89 1.59 2gpqA10 ILE 35 HG12 -0.33 0.02 -0.27 -0.04 1.49 0.87 2gpqA10 ILE 35 HG13 -0.28 -0.05 0.04 -0.04 1.21 0.89 2gpqA10 ILE 35 HG23 -0.48 0.00 -0.00 -0.04 0.93 0.40 2gpqA10 ILE 35 HD13 -0.14 -0.00 -0.04 -0.04 0.88 0.66 2gpqA10 LYS 36 H -0.34 0.18 0.12 -0.55 8.42 7.84 2gpqA10 LYS 36 HA -0.53 0.10 0.67 -0.75 4.32 3.81 2gpqA10 LYS 36 HB2 -0.17 0.02 0.13 -0.04 1.87 1.80 2gpqA10 LYS 36 HB3 -0.22 -0.10 0.02 -0.04 1.79 1.46 2gpqA10 LYS 36 HG2 -0.21 0.01 0.11 -0.04 1.46 1.33 2gpqA10 LYS 36 HG3 -0.12 0.03 0.02 -0.04 1.46 1.35 2gpqA10 LYS 36 HD2 -0.31 0.01 -0.15 -0.04 1.69 1.20 2gpqA10 LYS 36 HD3 -0.55 -0.08 -0.64 -0.04 1.68 0.36 2gpqA10 LYS 36 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.92 2gpqA10 LYS 36 HE3 -0.04 0.01 -0.16 -0.04 2.99 2.76 2gpqA10 HIS 37 H -0.17 0.21 0.20 -0.55 8.41 8.11 2gpqA10 HIS 37 HA -0.09 0.18 0.78 -0.75 4.63 4.75 2gpqA10 HIS 37 HB2 -0.07 0.13 0.08 -0.04 3.26 3.37 2gpqA10 HIS 37 HB3 -0.09 0.03 -0.10 -0.04 3.20 2.99 2gpqA10 HIS 37 HD2 -0.09 -0.02 -0.08 -0.04 6.97 6.74 2gpqA10 HIS 37 HE1 -0.08 0.00 0.03 -0.04 7.75 7.66 2gpqA10 PRO 38 HA -0.03 -0.13 0.69 -0.51 4.44 4.46 2gpqA10 PRO 38 HB2 -0.05 0.21 0.12 -0.04 2.28 2.52 2gpqA10 PRO 38 HB3 -0.03 -0.03 0.19 -0.04 2.02 2.11 2gpqA10 PRO 38 HG2 -0.04 0.08 0.07 -0.04 2.03 2.10 2gpqA10 PRO 38 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 2gpqA10 PRO 38 HD2 0.04 0.14 0.25 -0.04 3.68 4.06 2gpqA10 PRO 38 HD3 0.01 0.12 0.21 -0.04 3.65 3.95 2gpqA10 LEU 39 H -0.10 0.39 0.37 -0.55 8.37 8.49 2gpqA10 LEU 39 HA -0.07 0.26 0.98 -0.75 4.35 4.77 2gpqA10 LEU 39 HB2 -0.20 0.21 0.07 -0.04 1.64 1.69 2gpqA10 LEU 39 HB3 0.08 0.04 0.22 -0.04 1.64 1.94 2gpqA10 LEU 39 HG -0.01 -0.22 -0.21 -0.04 1.64 1.16 2gpqA10 LEU 39 HD13 -0.59 -0.03 -0.35 -0.04 0.93 -0.08 2gpqA10 LEU 39 HD23 0.38 0.04 -0.05 -0.04 0.89 1.22 2gpqA10 GLN 40 H 0.00 0.20 0.22 -0.55 8.47 8.35 2gpqA10 GLN 40 HA -0.03 0.13 0.61 -0.75 4.36 4.32 2gpqA10 GLN 40 HB2 0.03 0.02 0.11 -0.04 2.15 2.26 2gpqA10 GLN 40 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 2gpqA10 GLN 40 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.34 2gpqA10 GLN 40 HG3 -0.00 0.03 0.07 -0.04 2.39 2.45 2gpqA10 GLN 40 HE21 -0.03 0.03 -0.07 -0.04 6.97 6.86 2gpqA10 GLN 40 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.61 2gpqA10 ASN 41 H -0.04 0.04 -0.08 -0.55 8.53 7.91 2gpqA10 ASN 41 HA -0.04 0.21 0.82 -0.75 4.76 4.99 2gpqA10 ASN 41 HB2 0.16 0.03 -0.03 -0.04 2.88 2.99 2gpqA10 ASN 41 HB3 0.07 -0.09 0.12 -0.04 2.79 2.85 2gpqA10 ASN 41 HD21 0.05 -0.08 0.11 -0.04 7.03 7.07 2gpqA10 ASN 41 HD22 0.05 0.00 0.02 -0.04 7.74 7.77 2gpqA10 ARG 42 H -0.09 0.19 0.17 -0.55 8.46 8.18 2gpqA10 ARG 42 HA -0.61 0.19 1.11 -0.75 4.34 4.27 2gpqA10 ARG 42 HB2 -0.14 0.07 -0.08 -0.04 1.90 1.69 2gpqA10 ARG 42 HB3 -0.07 -0.05 0.12 -0.04 1.80 1.76 2gpqA10 ARG 42 HG2 -0.07 -0.09 -0.37 -0.04 1.67 1.11 2gpqA10 ARG 42 HG3 -0.15 -0.05 -0.69 -0.04 1.67 0.74 2gpqA10 ARG 42 HD2 -0.03 0.02 -0.08 -0.04 3.22 3.09 2gpqA10 ARG 42 HD3 -0.03 -0.01 -0.15 -0.04 3.22 2.99 2gpqA10 TRP 43 H -0.82 0.55 0.35 -0.55 7.97 7.50 2gpqA10 TRP 43 HA 0.06 -0.08 1.08 -0.75 4.62 4.93 2gpqA10 TRP 43 HB2 -0.12 0.04 -0.24 -0.04 3.23 2.87 2gpqA10 TRP 43 HB3 -0.02 -0.07 -0.63 -0.04 3.23 2.47 2gpqA10 TRP 43 HD1 -0.03 0.03 -0.30 -0.04 7.22 6.87 2gpqA10 TRP 43 HE1 -0.03 0.05 -0.14 -0.04 10.20 10.04 2gpqA10 TRP 43 HE3 -0.33 0.01 -0.07 -0.04 7.59 7.16 2gpqA10 TRP 43 HZ2 0.02 0.06 -0.04 -0.04 7.44 7.45 2gpqA10 TRP 43 HZ3 -0.05 -0.05 -0.09 -0.04 7.13 6.90 2gpqA10 TRP 43 HH2 0.23 -0.03 -0.14 -0.04 7.19 7.22 2gpqA10 ALA 44 H 0.33 0.45 0.30 -0.55 8.40 8.93 2gpqA10 ALA 44 HA 0.09 0.05 1.18 -0.75 4.34 4.91 2gpqA10 ALA 44 HB3 0.14 0.00 -0.07 -0.04 1.41 1.44 2gpqA10 LEU 45 H 0.11 0.71 0.47 -0.55 8.37 9.12 2gpqA10 LEU 45 HA 0.19 0.35 1.19 -0.75 4.35 5.33 2gpqA10 LEU 45 HB2 0.28 -0.03 0.08 -0.04 1.64 1.93 2gpqA10 LEU 45 HB3 0.45 -0.05 0.24 -0.04 1.64 2.24 2gpqA10 LEU 45 HG 0.48 0.09 -0.16 -0.04 1.64 2.01 2gpqA10 LEU 45 HD13 0.20 -0.01 -0.06 -0.04 0.93 1.02 2gpqA10 LEU 45 HD23 0.36 -0.01 -0.05 -0.04 0.89 1.15 2gpqA10 TRP 46 H 0.51 0.91 0.50 -0.55 7.97 9.33 2gpqA10 TRP 46 HA 0.30 -0.08 1.19 -0.75 4.62 5.27 2gpqA10 TRP 46 HB2 0.45 -0.04 0.03 -0.04 3.23 3.62 2gpqA10 TRP 46 HB3 0.54 0.15 -0.03 -0.04 3.23 3.86 2gpqA10 TRP 46 HD1 -0.35 0.15 -0.26 -0.04 7.22 6.71 2gpqA10 TRP 46 HE1 0.21 -0.03 -0.17 -0.04 10.20 10.17 2gpqA10 TRP 46 HE3 0.31 0.05 -0.40 -0.04 7.59 7.50 2gpqA10 TRP 46 HZ2 0.25 0.08 -0.05 -0.04 7.44 7.69 2gpqA10 TRP 46 HZ3 0.17 0.05 -0.14 -0.04 7.13 7.17 2gpqA10 TRP 46 HH2 0.16 0.01 -0.04 -0.04 7.19 7.28 2gpqA10 PHE 47 H 0.50 0.84 0.45 -0.55 8.34 9.58 2gpqA10 PHE 47 HA 0.30 0.31 1.21 -0.75 4.62 5.68 2gpqA10 PHE 47 HB2 0.07 -0.07 -0.04 -0.04 3.15 3.07 2gpqA10 PHE 47 HB3 0.07 -0.02 0.07 -0.04 3.06 3.13 2gpqA10 PHE 47 HD2 -0.53 -0.02 -0.09 -0.04 7.28 6.61 2gpqA10 PHE 47 HE2 -0.21 -0.02 -0.07 -0.04 7.38 7.04 2gpqA10 PHE 47 HZ -0.10 0.01 -0.01 -0.04 7.32 7.18 2gpqA10 PHE 48 H -0.31 0.86 0.39 -0.55 8.34 8.72 2gpqA10 PHE 48 HA 0.01 0.27 1.09 -0.75 4.62 5.24 2gpqA10 PHE 48 HB2 0.13 -0.08 0.01 -0.04 3.15 3.17 2gpqA10 PHE 48 HB3 0.28 0.01 -0.17 -0.04 3.06 3.14 2gpqA10 PHE 48 HD2 0.16 -0.01 -0.46 -0.04 7.28 6.93 2gpqA10 PHE 48 HE2 0.25 0.12 -0.16 -0.04 7.38 7.54 2gpqA10 PHE 48 HZ 0.13 -0.03 -0.12 -0.04 7.32 7.27 2gpqA10 LYS 49 H -0.01 0.34 0.22 -0.55 8.42 8.42 2gpqA10 LYS 49 HA -0.06 0.36 1.11 -0.75 4.32 4.97 2gpqA10 LYS 49 HB2 0.19 -0.07 -0.06 -0.04 1.87 1.89 2gpqA10 LYS 49 HB3 0.12 -0.02 -0.05 -0.04 1.79 1.79 2gpqA10 LYS 49 HG2 0.06 0.30 0.19 -0.04 1.46 1.97 2gpqA10 LYS 49 HG3 0.29 -0.08 -0.02 -0.04 1.46 1.61 2gpqA10 LYS 49 HD2 0.09 -0.08 -0.13 -0.04 1.69 1.53 2gpqA10 LYS 49 HD3 0.06 0.06 0.09 -0.04 1.68 1.85 2gpqA10 LYS 49 HE2 0.09 -0.07 -0.02 -0.04 2.99 2.95 2gpqA10 LYS 49 HE3 0.05 -0.03 0.02 -0.04 2.99 2.99 2gpqA10 ASN 50 H 0.05 0.41 0.24 -0.55 8.53 8.69 2gpqA10 ASN 50 HA 0.23 -0.01 0.54 -0.75 4.76 4.77 2gpqA10 ASN 50 HB2 0.06 -0.04 0.12 -0.04 2.88 2.97 2gpqA10 ASN 50 HB3 0.03 0.01 0.17 -0.04 2.79 2.96 2gpqA10 ASN 50 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.90 2gpqA10 ASN 50 HD22 0.07 -0.00 -0.05 -0.04 7.74 7.71 2gpqA10 ASP 51 H 0.12 0.13 -0.02 -0.55 8.40 8.08 2gpqA10 ASP 51 HA 0.06 0.17 0.80 -0.75 4.63 4.90 2gpqA10 ASP 51 HB2 0.06 -0.01 -0.01 -0.04 2.71 2.71 2gpqA10 ASP 51 HB3 0.05 0.08 -0.09 -0.04 2.70 2.69 2gpqA10 LYS 52 H 0.04 0.15 0.11 -0.55 8.42 8.16 2gpqA10 LYS 52 HA 0.03 0.00 0.41 -0.75 4.32 4.01 2gpqA10 LYS 52 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 2gpqA10 LYS 52 HB3 0.02 0.03 0.06 -0.04 1.79 1.87 2gpqA10 LYS 52 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 2gpqA10 LYS 52 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2gpqA10 LYS 52 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 2gpqA10 LYS 52 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2gpqA10 LYS 52 HE2 0.02 0.02 -0.20 -0.04 2.99 2.79 2gpqA10 LYS 52 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 2gpqA10 SER 53 H 0.04 0.12 0.23 -0.55 8.46 8.29 2gpqA10 SER 53 HA 0.03 -0.01 0.34 -0.75 4.49 4.10 2gpqA10 SER 53 HB2 0.02 -0.06 -0.06 -0.04 3.95 3.81 2gpqA10 SER 53 HB3 0.02 0.23 -0.00 -0.04 3.93 4.14 2gpqA10 LYS 54 H 0.06 0.44 -0.22 -0.55 8.42 8.15 2gpqA10 LYS 54 HA 0.04 0.14 0.78 -0.75 4.32 4.54 2gpqA10 LYS 54 HB2 0.06 -0.08 -0.19 -0.04 1.87 1.62 2gpqA10 LYS 54 HB3 0.05 -0.03 0.03 -0.04 1.79 1.79 2gpqA10 LYS 54 HG2 0.03 0.18 -0.70 -0.04 1.46 0.94 2gpqA10 LYS 54 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.23 2gpqA10 LYS 54 HD2 0.03 -0.07 0.02 -0.04 1.69 1.62 2gpqA10 LYS 54 HD3 0.03 0.15 0.05 -0.04 1.68 1.86 2gpqA10 LYS 54 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 2gpqA10 LYS 54 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2gpqA10 THR 55 H 0.04 0.18 0.12 -0.55 8.28 8.07 2gpqA10 THR 55 HA 0.12 0.15 0.76 -0.75 4.39 4.67 2gpqA10 THR 55 HB -0.04 -0.08 0.07 -0.04 4.32 4.22 2gpqA10 THR 55 HG23 -0.12 -0.01 0.02 -0.04 1.22 1.07 2gpqA10 TRP 56 H 0.37 0.18 0.17 -0.55 7.97 8.15 2gpqA10 TRP 56 HA 0.05 0.32 0.38 -0.75 4.62 4.62 2gpqA10 TRP 56 HB2 0.06 0.09 -0.29 -0.04 3.23 3.05 2gpqA10 TRP 56 HB3 0.03 -0.01 0.02 -0.04 3.23 3.23 2gpqA10 TRP 56 HD1 0.03 0.03 0.11 -0.04 7.22 7.35 2gpqA10 TRP 56 HE1 0.01 0.04 -0.01 -0.04 10.20 10.20 2gpqA10 TRP 56 HE3 0.10 0.06 -0.37 -0.04 7.59 7.34 2gpqA10 TRP 56 HZ2 -0.02 0.02 -0.07 -0.04 7.44 7.33 2gpqA10 TRP 56 HZ3 -0.08 0.03 -0.17 -0.04 7.13 6.87 2gpqA10 TRP 56 HH2 -0.05 0.01 -0.11 -0.04 7.19 7.00 2gpqA10 GLN 57 H -1.46 0.04 -0.06 -0.55 8.47 6.45 2gpqA10 GLN 57 HA -0.43 0.14 0.25 -0.75 4.36 3.56 2gpqA10 GLN 57 HB2 -0.59 0.07 -0.05 -0.04 2.15 1.54 2gpqA10 GLN 57 HB3 -1.83 0.00 0.01 -0.04 2.02 0.16 2gpqA10 GLN 57 HG2 -0.58 -0.24 -0.01 -0.04 2.40 1.53 2gpqA10 GLN 57 HG3 -0.33 0.09 -0.20 -0.04 2.39 1.91 2gpqA10 GLN 57 HE21 -0.17 0.02 -0.05 -0.04 6.97 6.73 2gpqA10 GLN 57 HE22 -0.30 0.04 -0.08 -0.04 7.69 7.31 2gpqA10 ALA 58 H -0.18 -0.09 -0.59 -0.55 8.40 6.99 2gpqA10 ALA 58 HA -0.01 0.11 0.44 -0.75 4.34 4.13 2gpqA10 ALA 58 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2gpqA10 ASN 59 H 0.00 0.21 -0.39 -0.55 8.53 7.81 2gpqA10 ASN 59 HA -0.03 0.06 0.53 -0.75 4.76 4.57 2gpqA10 ASN 59 HB2 0.05 0.12 0.31 -0.04 2.88 3.32 2gpqA10 ASN 59 HB3 -0.01 -0.05 0.19 -0.04 2.79 2.88 2gpqA10 ASN 59 HD21 0.04 -0.15 -0.00 -0.04 7.03 6.88 2gpqA10 ASN 59 HD22 0.04 0.77 0.20 -0.04 7.74 8.70 2gpqA10 LEU 60 H -0.08 0.48 -0.07 -0.55 8.37 8.16 2gpqA10 LEU 60 HA -1.78 0.07 0.50 -0.75 4.35 2.38 2gpqA10 LEU 60 HB2 0.15 -0.05 0.12 -0.04 1.64 1.82 2gpqA10 LEU 60 HB3 0.25 -0.05 -0.05 -0.04 1.64 1.75 2gpqA10 LEU 60 HG 0.22 0.19 -0.16 -0.04 1.64 1.84 2gpqA10 LEU 60 HD13 0.12 -0.03 0.13 -0.04 0.93 1.11 2gpqA10 LEU 60 HD23 0.37 -0.04 -0.03 -0.04 0.89 1.15 2gpqA10 ARG 61 H -0.53 0.44 0.33 -0.55 8.46 8.14 2gpqA10 ARG 61 HA 0.03 0.12 0.98 -0.75 4.34 4.71 2gpqA10 ARG 61 HB2 0.14 0.16 0.21 -0.04 1.90 2.37 2gpqA10 ARG 61 HB3 0.06 -0.03 0.03 -0.04 1.80 1.82 2gpqA10 ARG 61 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.50 2gpqA10 ARG 61 HG3 -0.09 0.09 -0.33 -0.04 1.67 1.30 2gpqA10 ARG 61 HD2 0.05 -0.02 0.07 -0.04 3.22 3.28 2gpqA10 ARG 61 HD3 0.21 -0.05 -0.03 -0.04 3.22 3.32 2gpqA10 LEU 62 H -0.08 0.20 0.15 -0.55 8.37 8.10 2gpqA10 LEU 62 HA -0.38 0.04 0.94 -0.75 4.35 4.20 2gpqA10 LEU 62 HB2 -2.12 0.02 -0.04 -0.04 1.64 -0.54 2gpqA10 LEU 62 HB3 -0.57 0.02 0.10 -0.04 1.64 1.15 2gpqA10 LEU 62 HG -1.09 0.01 -0.15 -0.04 1.64 0.37 2gpqA10 LEU 62 HD13 -1.04 -0.00 -0.12 -0.04 0.93 -0.27 2gpqA10 LEU 62 HD23 -0.33 -0.02 -0.52 -0.04 0.89 -0.02 2gpqA10 ILE 63 H -0.09 0.46 0.49 -0.55 8.25 8.57 2gpqA10 ILE 63 HA 0.01 0.10 0.62 -0.75 4.18 4.16 2gpqA10 ILE 63 HB 0.21 0.05 0.22 -0.04 1.89 2.33 2gpqA10 ILE 63 HG12 0.33 -0.03 -0.04 -0.04 1.49 1.71 2gpqA10 ILE 63 HG13 0.47 -0.03 -0.12 -0.04 1.21 1.48 2gpqA10 ILE 63 HG23 0.13 -0.02 -0.07 -0.04 0.93 0.93 2gpqA10 ILE 63 HD13 0.11 0.00 -0.11 -0.04 0.88 0.84 2gpqA10 SER 64 H -0.07 0.42 0.30 -0.55 8.46 8.56 2gpqA10 SER 64 HA -0.20 0.08 0.36 -0.75 4.49 3.97 2gpqA10 SER 64 HB2 0.30 -0.07 -0.26 -0.04 3.95 3.88 2gpqA10 SER 64 HB3 -0.31 -0.02 0.02 -0.04 3.93 3.58 2gpqA10 LYS 65 H -0.60 0.25 0.18 -0.55 8.42 7.69 2gpqA10 LYS 65 HA -0.17 0.11 1.08 -0.75 4.32 4.58 2gpqA10 LYS 65 HB2 -0.06 -0.03 -0.03 -0.04 1.87 1.70 2gpqA10 LYS 65 HB3 -0.12 0.04 -0.07 -0.04 1.79 1.60 2gpqA10 LYS 65 HG2 -0.11 0.06 -0.02 -0.04 1.46 1.34 2gpqA10 LYS 65 HG3 -0.31 -0.02 0.10 -0.04 1.46 1.19 2gpqA10 LYS 65 HD2 -0.15 -0.02 -0.57 -0.04 1.69 0.91 2gpqA10 LYS 65 HD3 -0.05 -0.01 -0.15 -0.04 1.68 1.43 2gpqA10 LYS 65 HE2 -0.11 0.02 -0.04 -0.04 2.99 2.82 2gpqA10 LYS 65 HE3 -0.06 -0.04 -0.10 -0.04 2.99 2.75 2gpqA10 PHE 66 H -0.02 0.51 0.11 -0.55 8.34 8.38 2gpqA10 PHE 66 HA -0.02 0.15 0.64 -0.75 4.62 4.63 2gpqA10 PHE 66 HB2 0.13 0.04 0.04 -0.04 3.15 3.32 2gpqA10 PHE 66 HB3 0.04 -0.13 0.18 -0.04 3.06 3.10 2gpqA10 PHE 66 HD2 0.23 -0.02 -0.07 -0.04 7.28 7.37 2gpqA10 PHE 66 HE2 0.16 0.02 -0.11 -0.04 7.38 7.41 2gpqA10 PHE 66 HZ 0.11 0.05 -0.08 -0.04 7.32 7.36 2gpqA10 ASP 67 H 0.05 0.19 0.16 -0.55 8.40 8.25 2gpqA10 ASP 67 HA -0.51 0.21 1.09 -0.75 4.63 4.66 2gpqA10 ASP 67 HB2 -0.17 0.16 0.08 -0.04 2.71 2.73 2gpqA10 ASP 67 HB3 -0.13 -0.06 -0.04 -0.04 2.70 2.43 2gpqA10 THR 68 H -0.10 0.14 -0.01 -0.55 8.28 7.76 2gpqA10 THR 68 HA -0.07 0.13 0.78 -0.75 4.39 4.47 2gpqA10 THR 68 HB -0.01 0.01 -0.07 -0.04 4.32 4.21 2gpqA10 THR 68 HG23 -0.03 0.06 -0.04 -0.04 1.22 1.16 2gpqA10 VAL 69 H 0.08 0.66 0.26 -0.55 8.24 8.70 2gpqA10 VAL 69 HA 0.42 0.05 0.38 -0.75 4.13 4.23 2gpqA10 VAL 69 HB 0.22 0.29 0.24 -0.04 2.12 2.83 2gpqA10 VAL 69 HG13 -0.65 0.02 -0.03 -0.04 0.97 0.27 2gpqA10 VAL 69 HG23 0.33 0.02 -0.03 -0.04 0.95 1.24 2gpqA10 GLU 70 H -0.03 0.15 -0.34 -0.55 8.60 7.84 2gpqA10 GLU 70 HA -0.12 0.14 0.38 -0.75 4.29 3.93 2gpqA10 GLU 70 HB2 -0.10 -0.01 -0.14 -0.04 2.09 1.80 2gpqA10 GLU 70 HB3 -0.04 -0.01 -0.12 -0.04 1.99 1.77 2gpqA10 GLU 70 HG2 -0.05 0.00 0.03 -0.04 2.34 2.28 2gpqA10 GLU 70 HG3 -0.08 0.04 0.00 -0.04 2.34 2.26 2gpqA10 ASP 71 H -0.00 0.12 -0.45 -0.55 8.40 7.52 2gpqA10 ASP 71 HA -0.24 0.17 0.55 -0.75 4.63 4.36 2gpqA10 ASP 71 HB2 0.04 -0.02 0.24 -0.04 2.71 2.92 2gpqA10 ASP 71 HB3 -0.38 0.07 0.03 -0.04 2.70 2.38 2gpqA10 PHE 72 H 0.18 0.42 0.10 -0.55 8.34 8.49 2gpqA10 PHE 72 HA 0.06 0.04 0.27 -0.75 4.62 4.24 2gpqA10 PHE 72 HB2 0.57 0.02 0.07 -0.04 3.15 3.76 2gpqA10 PHE 72 HB3 0.55 0.04 0.02 -0.04 3.06 3.63 2gpqA10 PHE 72 HD2 0.54 -0.02 -0.03 -0.04 7.28 7.73 2gpqA10 PHE 72 HE2 0.14 0.00 -0.05 -0.04 7.38 7.43 2gpqA10 PHE 72 HZ 0.24 0.01 -0.07 -0.04 7.32 7.45 2gpqA10 TRP 73 H 0.32 0.23 -0.80 -0.55 7.97 7.18 2gpqA10 TRP 73 HA -0.29 0.04 0.50 -0.75 4.62 4.12 2gpqA10 TRP 73 HB2 -0.07 0.16 0.12 -0.04 3.23 3.39 2gpqA10 TRP 73 HB3 -0.09 -0.03 -0.08 -0.04 3.23 2.99 2gpqA10 TRP 73 HD1 0.10 -0.13 -0.04 -0.04 7.22 7.11 2gpqA10 TRP 73 HE1 0.10 -0.04 -0.07 -0.04 10.20 10.15 2gpqA10 TRP 73 HE3 -0.02 -0.01 -0.08 -0.04 7.59 7.44 2gpqA10 TRP 73 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.39 2gpqA10 TRP 73 HZ3 0.04 0.01 -0.05 -0.04 7.13 7.09 2gpqA10 TRP 73 HH2 0.04 0.05 -0.00 -0.04 7.19 7.24 2gpqA10 ALA 74 H -0.02 0.33 -0.19 -0.55 8.40 7.98 2gpqA10 ALA 74 HA -0.17 0.01 0.37 -0.75 4.34 3.80 2gpqA10 ALA 74 HB3 -0.14 0.05 0.17 -0.04 1.41 1.44 2gpqA10 LEU 75 H -0.18 0.34 -0.48 -0.55 8.37 7.50 2gpqA10 LEU 75 HA 0.07 0.12 0.52 -0.75 4.35 4.31 2gpqA10 LEU 75 HB2 0.16 -0.01 -0.03 -0.04 1.64 1.72 2gpqA10 LEU 75 HB3 0.20 0.06 0.01 -0.04 1.64 1.88 2gpqA10 LEU 75 HG 0.15 -0.01 -0.20 -0.04 1.64 1.54 2gpqA10 LEU 75 HD13 0.29 0.01 -0.07 -0.04 0.93 1.12 2gpqA10 LEU 75 HD23 0.41 -0.01 -0.19 -0.04 0.89 1.06 2gpqA10 TYR 76 H -0.06 0.40 -0.08 -0.55 8.29 8.00 2gpqA10 TYR 76 HA -0.12 0.02 0.36 -0.75 4.56 4.06 2gpqA10 TYR 76 HB2 -0.67 0.21 0.19 -0.04 3.06 2.75 2gpqA10 TYR 76 HB3 -0.50 0.03 0.00 -0.04 2.98 2.48 2gpqA10 TYR 76 HD2 -0.27 0.01 -0.07 -0.04 7.15 6.78 2gpqA10 TYR 76 HE2 -0.54 -0.01 -0.05 -0.04 6.85 6.21 2gpqA10 ASN 77 H -0.09 0.67 -0.30 -0.55 8.53 8.26 2gpqA10 ASN 77 HA -0.06 0.02 0.46 -0.75 4.76 4.44 2gpqA10 ASN 77 HB2 -0.14 0.16 0.05 -0.04 2.88 2.91 2gpqA10 ASN 77 HB3 -0.09 -0.03 -0.02 -0.04 2.79 2.61 2gpqA10 ASN 77 HD21 0.12 -0.02 -0.04 -0.04 7.03 7.05 2gpqA10 ASN 77 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 2gpqA10 HIS 78 H -0.07 0.29 -0.54 -0.55 8.41 7.54 2gpqA10 HIS 78 HA -0.03 0.09 0.62 -0.75 4.63 4.57 2gpqA10 HIS 78 HB2 -0.01 0.12 0.19 -0.04 3.26 3.53 2gpqA10 HIS 78 HB3 -0.01 -0.07 0.19 -0.04 3.20 3.26 2gpqA10 HIS 78 HD2 -0.00 0.01 -0.05 -0.04 6.97 6.88 2gpqA10 HIS 78 HE1 0.01 -0.07 0.01 -0.04 7.75 7.65 2gpqA10 ILE 79 H -0.06 0.26 -0.72 -0.55 8.25 7.18 2gpqA10 ILE 79 HA -0.06 0.20 0.75 -0.75 4.18 4.31 2gpqA10 ILE 79 HB -0.17 -0.16 0.17 -0.04 1.89 1.69 2gpqA10 ILE 79 HG12 -0.19 0.22 0.05 -0.04 1.49 1.53 2gpqA10 ILE 79 HG13 -0.39 0.18 -0.06 -0.04 1.21 0.90 2gpqA10 ILE 79 HG23 -0.04 0.07 -0.15 -0.04 0.93 0.77 2gpqA10 ILE 79 HD13 -0.47 -0.04 -0.03 -0.04 0.88 0.30 2gpqA10 GLN 80 H -0.06 0.28 -0.20 -0.55 8.47 7.95 2gpqA10 GLN 80 HA -0.11 -0.05 0.45 -0.75 4.36 3.90 2gpqA10 GLN 80 HB2 -0.04 0.17 0.19 -0.04 2.15 2.43 2gpqA10 GLN 80 HB3 -0.03 0.00 0.19 -0.04 2.02 2.14 2gpqA10 GLN 80 HG2 -0.04 -0.03 -0.05 -0.04 2.40 2.24 2gpqA10 GLN 80 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.32 2gpqA10 GLN 80 HE21 -0.03 0.03 0.06 -0.04 6.97 6.98 2gpqA10 GLN 80 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 2gpqA10 LEU 81 H -0.10 -0.04 0.35 -0.55 8.37 8.03 2gpqA10 LEU 81 HA -0.05 0.06 0.38 -0.75 4.35 3.99 2gpqA10 LEU 81 HB2 -0.06 0.12 -0.60 -0.04 1.64 1.06 2gpqA10 LEU 81 HB3 -0.07 -0.02 -0.10 -0.04 1.64 1.41 2gpqA10 LEU 81 HG -0.04 -0.06 0.08 -0.04 1.64 1.58 2gpqA10 LEU 81 HD13 -0.03 -0.01 0.11 -0.04 0.93 0.96 2gpqA10 LEU 81 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2gpqA10 SER 82 H -0.12 0.41 0.24 -0.55 8.46 8.44 2gpqA10 SER 82 HA -0.08 0.22 0.90 -0.75 4.49 4.77 2gpqA10 SER 82 HB2 -0.15 0.04 0.06 -0.04 3.95 3.86 2gpqA10 SER 82 HB3 -0.26 0.05 0.00 -0.04 3.93 3.69 2gpqA10 SER 83 H -0.16 0.09 0.17 -0.55 8.46 8.02 2gpqA10 SER 83 HA 0.03 0.11 0.37 -0.75 4.49 4.24 2gpqA10 SER 83 HB2 -0.14 0.02 -0.08 -0.04 3.95 3.71 2gpqA10 SER 83 HB3 -0.73 0.03 0.07 -0.04 3.93 3.26 2gpqA10 ASN 84 H -0.05 0.02 -0.75 -0.55 8.53 7.20 2gpqA10 ASN 84 HA 0.00 0.06 0.22 -0.75 4.76 4.28 2gpqA10 ASN 84 HB2 -0.02 0.03 -0.17 -0.04 2.88 2.68 2gpqA10 ASN 84 HB3 -0.01 0.01 -0.08 -0.04 2.79 2.68 2gpqA10 ASN 84 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.94 2gpqA10 ASN 84 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.62 2gpqA10 LEU 85 H -0.00 0.33 -0.62 -0.55 8.37 7.53 2gpqA10 LEU 85 HA 0.04 -0.00 0.25 -0.75 4.35 3.88 2gpqA10 LEU 85 HB2 0.03 0.13 0.34 -0.04 1.64 2.10 2gpqA10 LEU 85 HB3 0.04 -0.05 0.01 -0.04 1.64 1.59 2gpqA10 LEU 85 HG 0.11 0.14 -0.27 -0.04 1.64 1.57 2gpqA10 LEU 85 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.68 2gpqA10 LEU 85 HD23 0.07 -0.04 -0.08 -0.04 0.89 0.79 2gpqA10 MET 86 H 0.02 0.08 0.05 -0.55 8.47 8.07 2gpqA10 MET 86 HA -0.01 0.13 0.48 -0.75 4.52 4.37 2gpqA10 MET 86 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 2gpqA10 MET 86 HB3 0.00 0.10 0.05 -0.04 2.03 2.14 2gpqA10 MET 86 HG2 -0.01 0.00 0.05 -0.04 2.63 2.63 2gpqA10 MET 86 HG3 -0.01 -0.02 -0.08 -0.04 2.56 2.41 2gpqA10 MET 86 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.05 2gpqA10 PRO 87 HA -0.04 -0.01 0.44 -0.51 4.44 4.32 2gpqA10 PRO 87 HB2 -0.02 0.04 0.09 -0.04 2.28 2.35 2gpqA10 PRO 87 HB3 -0.03 -0.09 0.18 -0.04 2.02 2.03 2gpqA10 PRO 87 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 2gpqA10 PRO 87 HG3 -0.02 0.13 0.14 -0.04 2.03 2.23 2gpqA10 PRO 87 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 2gpqA10 PRO 87 HD3 -0.01 0.17 0.20 -0.04 3.65 3.96 2gpqA10 GLY 88 H -0.09 0.19 0.38 -0.55 8.43 8.36 2gpqA10 GLY 88 HA2 -0.13 -0.04 0.45 -0.51 4.01 3.78 2gpqA10 GLY 88 HA3 -0.04 0.08 0.61 -0.51 4.01 4.15 2gpqA10 CYS 89 H -0.06 0.21 0.00 -0.55 8.50 8.11 2gpqA10 CYS 89 HA -0.20 0.21 1.05 -0.75 4.58 4.88 2gpqA10 CYS 89 HB2 0.03 0.09 -0.00 -0.04 2.97 3.05 2gpqA10 CYS 89 HB3 0.21 -0.07 0.06 -0.04 2.97 3.12 2gpqA10 ASP 90 H -0.75 0.24 0.31 -0.55 8.40 7.66 2gpqA10 ASP 90 HA -0.01 0.32 1.02 -0.75 4.63 5.20 2gpqA10 ASP 90 HB2 -0.00 -0.07 -0.01 -0.04 2.71 2.58 2gpqA10 ASP 90 HB3 0.12 0.11 0.13 -0.04 2.70 3.02 2gpqA10 TYR 91 H 0.21 0.47 0.42 -0.55 8.29 8.85 2gpqA10 TYR 91 HA 0.30 0.35 1.20 -0.75 4.56 5.66 2gpqA10 TYR 91 HB2 -0.05 0.00 0.11 -0.04 3.06 3.07 2gpqA10 TYR 91 HB3 -0.05 -0.04 -0.01 -0.04 2.98 2.84 2gpqA10 TYR 91 HD2 0.05 0.15 0.07 -0.04 7.15 7.38 2gpqA10 TYR 91 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 2gpqA10 SER 92 H 0.63 0.42 0.37 -0.55 8.46 9.33 2gpqA10 SER 92 HA 0.40 0.13 0.64 -0.75 4.49 4.90 2gpqA10 SER 92 HB2 0.22 -0.12 0.01 -0.04 3.95 4.03 2gpqA10 SER 92 HB3 0.61 0.19 0.27 -0.04 3.93 4.96 2gpqA10 LEU 93 H -0.00 0.26 0.23 -0.55 8.37 8.31 2gpqA10 LEU 93 HA -0.23 0.40 1.10 -0.75 4.35 4.87 2gpqA10 LEU 93 HB2 -0.04 -0.00 -0.12 -0.04 1.64 1.44 2gpqA10 LEU 93 HB3 -0.36 -0.05 0.09 -0.04 1.64 1.28 2gpqA10 LEU 93 HG -0.34 0.09 -0.24 -0.04 1.64 1.10 2gpqA10 LEU 93 HD13 -0.95 -0.01 -0.13 -0.04 0.93 -0.19 2gpqA10 LEU 93 HD23 -1.06 -0.01 -0.32 -0.04 0.89 -0.54 2gpqA10 PHE 94 H -0.51 0.52 0.26 -0.55 8.34 8.06 2gpqA10 PHE 94 HA -0.24 0.32 0.90 -0.75 4.62 4.84 2gpqA10 PHE 94 HB2 -0.05 -0.01 0.18 -0.04 3.15 3.23 2gpqA10 PHE 94 HB3 -0.68 -0.07 0.28 -0.04 3.06 2.55 2gpqA10 PHE 94 HD2 -0.12 -0.01 -0.18 -0.04 7.28 6.94 2gpqA10 PHE 94 HE2 -0.94 0.06 -0.14 -0.04 7.38 6.33 2gpqA10 PHE 94 HZ -0.45 0.02 -0.15 -0.04 7.32 6.70 2gpqA10 LYS 95 H 0.22 0.41 0.33 -0.55 8.42 8.82 2gpqA10 LYS 95 HA 0.29 0.30 0.75 -0.75 4.32 4.91 2gpqA10 LYS 95 HB2 0.17 0.10 0.25 -0.04 1.87 2.35 2gpqA10 LYS 95 HB3 0.17 -0.07 0.19 -0.04 1.79 2.04 2gpqA10 LYS 95 HG2 0.13 -0.19 0.01 -0.04 1.46 1.36 2gpqA10 LYS 95 HG3 0.13 0.19 0.27 -0.04 1.46 2.01 2gpqA10 LYS 95 HD2 0.09 -0.00 0.12 -0.04 1.69 1.86 2gpqA10 LYS 95 HD3 0.10 0.02 0.09 -0.04 1.68 1.86 2gpqA10 LYS 95 HE2 0.06 0.04 0.05 -0.04 2.99 3.09 2gpqA10 LYS 95 HE3 0.08 -0.02 0.02 -0.04 2.99 3.02 2gpqA10 ASP 96 H 0.18 0.48 0.32 -0.55 8.40 8.83 2gpqA10 ASP 96 HA 0.36 0.07 0.40 -0.75 4.63 4.70 2gpqA10 ASP 96 HB2 0.11 0.04 0.03 -0.04 2.71 2.85 2gpqA10 ASP 96 HB3 0.09 -0.06 -0.01 -0.04 2.70 2.67 2gpqA10 GLY 97 H 0.16 0.01 -0.51 -0.55 8.43 7.55 2gpqA10 GLY 97 HA2 0.14 0.16 0.55 -0.51 4.01 4.35 2gpqA10 GLY 97 HA3 0.11 -0.03 0.27 -0.51 4.01 3.85 2gpqA10 ILE 98 H 0.24 0.70 -0.36 -0.55 8.25 8.28 2gpqA10 ILE 98 HA 0.07 -0.06 0.61 -0.75 4.18 4.05 2gpqA10 ILE 98 HB 0.17 0.12 0.02 -0.04 1.89 2.16 2gpqA10 ILE 98 HG12 0.13 -0.09 0.03 -0.04 1.49 1.52 2gpqA10 ILE 98 HG13 0.24 0.03 0.22 -0.04 1.21 1.66 2gpqA10 ILE 98 HG23 -0.25 -0.02 -0.14 -0.04 0.93 0.48 2gpqA10 ILE 98 HD13 0.13 0.02 0.03 -0.04 0.88 1.01 2gpqA10 GLU 99 H 0.01 0.07 0.23 -0.55 8.60 8.36 2gpqA10 GLU 99 HA 0.06 0.35 0.78 -0.75 4.29 4.72 2gpqA10 GLU 99 HB2 0.32 -0.46 0.04 -0.04 2.09 1.94 2gpqA10 GLU 99 HB3 0.32 0.16 0.02 -0.04 1.99 2.45 2gpqA10 GLU 99 HG2 0.13 0.28 -0.81 -0.04 2.34 1.89 2gpqA10 GLU 99 HG3 0.13 -0.13 -0.06 -0.04 2.34 2.23 2gpqA10 PRO 100 HA -0.16 0.08 0.30 -0.51 4.44 4.16 2gpqA10 PRO 100 HB2 0.41 0.06 0.18 -0.04 2.28 2.89 2gpqA10 PRO 100 HB3 0.06 0.07 0.07 -0.04 2.02 2.17 2gpqA10 PRO 100 HG2 0.37 0.08 0.05 -0.04 2.03 2.49 2gpqA10 PRO 100 HG3 0.08 0.07 0.00 -0.04 2.03 2.14 2gpqA10 PRO 100 HD2 0.53 0.10 0.05 -0.04 3.68 4.32 2gpqA10 PRO 100 HD3 0.10 0.19 0.15 -0.04 3.65 4.05 2gpqA10 MET 101 H -0.20 0.67 0.17 -0.55 8.47 8.56 2gpqA10 MET 101 HA -0.31 -0.09 0.24 -0.75 4.52 3.61 2gpqA10 MET 101 HB2 -0.43 -0.04 -0.35 -0.04 2.15 1.30 2gpqA10 MET 101 HB3 -0.73 0.15 0.34 -0.04 2.03 1.76 2gpqA10 MET 101 HG2 -0.35 0.03 0.00 -0.04 2.63 2.27 2gpqA10 MET 101 HG3 -0.29 -0.09 -0.01 -0.04 2.56 2.13 2gpqA10 MET 101 HE3 -0.23 0.01 -0.03 -0.04 2.10 1.81 2gpqA10 TRP 102 H 0.00 -0.15 -0.13 -0.55 7.97 7.15 2gpqA10 TRP 102 HA -0.04 0.29 0.74 -0.75 4.62 4.85 2gpqA10 TRP 102 HB2 -0.02 -0.20 0.03 -0.04 3.23 3.01 2gpqA10 TRP 102 HB3 -0.01 0.08 -0.02 -0.04 3.23 3.23 2gpqA10 TRP 102 HD1 -0.05 -0.26 -0.48 -0.04 7.22 6.39 2gpqA10 TRP 102 HE1 -0.04 -0.02 -0.08 -0.04 10.20 10.02 2gpqA10 TRP 102 HE3 -0.02 -0.05 0.01 -0.04 7.59 7.49 2gpqA10 TRP 102 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2gpqA10 TRP 102 HZ3 -0.02 -0.03 0.00 -0.04 7.13 7.04 2gpqA10 TRP 102 HH2 -0.02 -0.03 -0.00 -0.04 7.19 7.10 2gpqA10 GLU 103 H 0.26 0.03 0.15 -0.55 8.60 8.50 2gpqA10 GLU 103 HA 0.08 0.31 0.97 -0.75 4.29 4.90 2gpqA10 GLU 103 HB2 0.07 0.05 0.07 -0.04 2.09 2.24 2gpqA10 GLU 103 HB3 0.10 0.07 -0.00 -0.04 1.99 2.12 2gpqA10 GLU 103 HG2 0.15 -0.10 0.08 -0.04 2.34 2.42 2gpqA10 GLU 103 HG3 0.10 0.07 -0.03 -0.04 2.34 2.43 2gpqA10 ASP 104 H 0.10 -0.05 0.16 -0.55 8.40 8.06 2gpqA10 ASP 104 HA 0.03 0.28 0.83 -0.75 4.63 5.02 2gpqA10 ASP 104 HB2 0.06 -0.03 0.32 -0.04 2.71 3.02 2gpqA10 ASP 104 HB3 0.02 -0.04 0.34 -0.04 2.70 2.98 2gpqA10 GLU 105 H -0.01 0.24 -0.68 -0.55 8.60 7.60 2gpqA10 GLU 105 HA -0.14 0.05 0.34 -0.75 4.29 3.79 2gpqA10 GLU 105 HB2 -0.10 0.02 -0.12 -0.04 2.09 1.85 2gpqA10 GLU 105 HB3 -0.05 0.09 -0.10 -0.04 1.99 1.88 2gpqA10 GLU 105 HG2 -0.15 -0.06 0.03 -0.04 2.34 2.11 2gpqA10 GLU 105 HG3 -0.13 0.09 -0.08 -0.04 2.34 2.18 2gpqA10 LYS 106 H -0.02 0.12 -0.53 -0.55 8.42 7.45 2gpqA10 LYS 106 HA -0.03 0.09 0.34 -0.75 4.32 3.97 2gpqA10 LYS 106 HB2 0.01 0.05 0.02 -0.04 1.87 1.91 2gpqA10 LYS 106 HB3 0.00 0.04 0.07 -0.04 1.79 1.87 2gpqA10 LYS 106 HG2 0.02 -0.11 -0.02 -0.04 1.46 1.31 2gpqA10 LYS 106 HG3 0.03 0.04 -0.01 -0.04 1.46 1.48 2gpqA10 LYS 106 HD2 0.01 0.03 0.06 -0.04 1.69 1.76 2gpqA10 LYS 106 HD3 0.02 -0.08 0.16 -0.04 1.68 1.73 2gpqA10 LYS 106 HE2 0.04 0.11 0.09 -0.04 2.99 3.19 2gpqA10 LYS 106 HE3 0.04 -0.03 0.04 -0.04 2.99 2.99 2gpqA10 ASN 107 H -0.01 0.45 -0.29 -0.55 8.53 8.12 2gpqA10 ASN 107 HA 0.06 0.13 0.56 -0.75 4.76 4.76 2gpqA10 ASN 107 HB2 0.05 0.14 0.18 -0.04 2.88 3.21 2gpqA10 ASN 107 HB3 0.25 -0.00 -0.03 -0.04 2.79 2.96 2gpqA10 ASN 107 HD21 0.10 0.03 0.11 -0.04 7.03 7.22 2gpqA10 ASN 107 HD22 0.08 -0.00 0.06 -0.04 7.74 7.83 2gpqA10 LYS 108 H -0.15 0.16 -0.12 -0.55 8.42 7.76 2gpqA10 LYS 108 HA -0.62 0.06 0.35 -0.75 4.32 3.37 2gpqA10 LYS 108 HB2 -0.44 -0.07 0.08 -0.04 1.87 1.40 2gpqA10 LYS 108 HB3 -0.33 0.12 0.09 -0.04 1.79 1.63 2gpqA10 LYS 108 HG2 -1.86 -0.02 0.05 -0.04 1.46 -0.41 2gpqA10 LYS 108 HG3 -0.55 -0.01 -0.03 -0.04 1.46 0.83 2gpqA10 LYS 108 HD2 -0.33 0.04 -0.46 -0.04 1.69 0.91 2gpqA10 LYS 108 HD3 -0.20 -0.02 -0.08 -0.04 1.68 1.34 2gpqA10 LYS 108 HE2 -0.19 0.02 -0.08 -0.04 2.99 2.70 2gpqA10 LYS 108 HE3 -0.26 -0.06 -0.05 -0.04 2.99 2.58 2gpqA10 ARG 109 H -0.12 0.25 -0.57 -0.55 8.46 7.46 2gpqA10 ARG 109 HA -0.06 0.00 0.41 -0.75 4.34 3.93 2gpqA10 ARG 109 HB2 -0.06 -0.03 0.05 -0.04 1.90 1.82 2gpqA10 ARG 109 HB3 -0.03 0.25 0.11 -0.04 1.80 2.09 2gpqA10 ARG 109 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.61 2gpqA10 ARG 109 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 2gpqA10 ARG 109 HD2 -0.01 -0.02 0.10 -0.04 3.22 3.24 2gpqA10 ARG 109 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 2gpqA10 GLY 110 H -0.04 0.33 -0.55 -0.55 8.43 7.63 2gpqA10 GLY 110 HA2 0.02 -0.34 0.44 -0.51 4.01 3.61 2gpqA10 GLY 110 HA3 0.03 0.39 0.41 -0.51 4.01 4.33 2gpqA10 GLY 111 H -0.04 0.30 0.22 -0.55 8.43 8.36 2gpqA10 GLY 111 HA2 -0.08 0.17 0.92 -0.51 4.01 4.51 2gpqA10 GLY 111 HA3 -0.20 -0.04 0.36 -0.51 4.01 3.62 2gpqA10 ARG 112 H -0.61 0.30 0.29 -0.55 8.46 7.88 2gpqA10 ARG 112 HA -0.89 0.09 0.85 -0.75 4.34 3.64 2gpqA10 ARG 112 HB2 0.00 0.01 -0.06 -0.04 1.90 1.82 2gpqA10 ARG 112 HB3 0.12 -0.03 0.01 -0.04 1.80 1.85 2gpqA10 ARG 112 HG2 -0.22 -0.02 -0.21 -0.04 1.67 1.17 2gpqA10 ARG 112 HG3 -0.23 -0.07 -0.09 -0.04 1.67 1.23 2gpqA10 ARG 112 HD2 -0.25 -0.02 -0.24 -0.04 3.22 2.68 2gpqA10 ARG 112 HD3 -0.20 0.01 -0.23 -0.04 3.22 2.76 2gpqA10 TRP 113 H 0.07 0.48 0.44 -0.55 7.97 8.42 2gpqA10 TRP 113 HA -0.25 0.39 1.19 -0.75 4.62 5.20 2gpqA10 TRP 113 HB2 -0.27 -0.06 0.06 -0.04 3.23 2.92 2gpqA10 TRP 113 HB3 -0.19 0.10 0.07 -0.04 3.23 3.16 2gpqA10 TRP 113 HD1 -0.14 0.08 -0.05 -0.04 7.22 7.07 2gpqA10 TRP 113 HE1 -0.02 0.49 0.10 -0.04 10.20 10.73 2gpqA10 TRP 113 HE3 -0.14 -0.06 0.26 -0.04 7.59 7.60 2gpqA10 TRP 113 HZ2 -0.02 -0.05 0.11 -0.04 7.44 7.44 2gpqA10 TRP 113 HZ3 -0.08 -0.08 -0.29 -0.04 7.13 6.65 2gpqA10 TRP 113 HH2 -0.04 -0.06 -0.20 -0.04 7.19 6.85 2gpqA10 LEU 114 H 0.05 0.52 0.28 -0.55 8.37 8.68 2gpqA10 LEU 114 HA 0.06 0.24 1.09 -0.75 4.35 4.98 2gpqA10 LEU 114 HB2 -0.00 -0.00 -0.11 -0.04 1.64 1.49 2gpqA10 LEU 114 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 2gpqA10 LEU 114 HG 0.04 0.04 -0.01 -0.04 1.64 1.67 2gpqA10 LEU 114 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.78 2gpqA10 LEU 114 HD23 0.03 0.01 -0.31 -0.04 0.89 0.57 2gpqA10 ILE 115 H 0.07 0.52 0.33 -0.55 8.25 8.62 2gpqA10 ILE 115 HA 0.09 0.13 0.93 -0.75 4.18 4.57 2gpqA10 ILE 115 HB 0.26 -0.04 0.02 -0.04 1.89 2.09 2gpqA10 ILE 115 HG12 0.08 0.03 -0.13 -0.04 1.49 1.42 2gpqA10 ILE 115 HG13 -0.03 -0.06 -0.63 -0.04 1.21 0.44 2gpqA10 ILE 115 HG23 0.34 0.02 -0.10 -0.04 0.93 1.14 2gpqA10 ILE 115 HD13 -0.47 0.00 -0.08 -0.04 0.88 0.29 2gpqA10 THR 116 H 0.07 0.17 0.08 -0.55 8.28 8.06 2gpqA10 THR 116 HA 0.01 0.20 1.01 -0.75 4.39 4.86 2gpqA10 THR 116 HB 0.00 0.06 0.01 -0.04 4.32 4.35 2gpqA10 THR 116 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.05 2gpqA10 LEU 117 H -0.04 0.61 0.38 -0.55 8.37 8.77 2gpqA10 LEU 117 HA -0.23 0.08 0.71 -0.75 4.35 4.16 2gpqA10 LEU 117 HB2 -0.34 -0.03 -0.10 -0.04 1.64 1.12 2gpqA10 LEU 117 HB3 -0.16 0.01 -0.08 -0.04 1.64 1.38 2gpqA10 LEU 117 HG -0.38 -0.12 -0.01 -0.04 1.64 1.09 2gpqA10 LEU 117 HD13 -1.66 0.01 -0.18 -0.04 0.93 -0.94 2gpqA10 LEU 117 HD23 -0.16 -0.03 -0.22 -0.04 0.89 0.45 2gpqA10 ASN 118 H -0.15 0.17 0.15 -0.55 8.53 8.15 2gpqA10 ASN 118 HA -0.05 0.22 0.90 -0.75 4.76 5.07 2gpqA10 ASN 118 HB2 -0.05 -0.07 0.17 -0.04 2.88 2.89 2gpqA10 ASN 118 HB3 -0.03 0.01 0.13 -0.04 2.79 2.85 2gpqA10 ASN 118 HD21 -0.03 0.03 0.02 -0.04 7.03 7.01 2gpqA10 ASN 118 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.70 2gpqA10 LYS 119 H -0.04 0.39 0.17 -0.55 8.42 8.39 2gpqA10 LYS 119 HA -0.04 0.08 0.34 -0.75 4.32 3.95 2gpqA10 LYS 119 HB2 -0.02 0.06 0.03 -0.04 1.87 1.89 2gpqA10 LYS 119 HB3 -0.03 0.03 -0.14 -0.04 1.79 1.61 2gpqA10 LYS 119 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 2gpqA10 LYS 119 HG3 -0.03 -0.16 0.10 -0.04 1.46 1.34 2gpqA10 LYS 119 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2gpqA10 LYS 119 HD3 -0.02 -0.03 -0.49 -0.04 1.68 1.10 2gpqA10 LYS 119 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2gpqA10 LYS 119 HE3 -0.02 0.13 -0.00 -0.04 2.99 3.06 2gpqA10 GLN 120 H -0.03 0.09 -0.29 -0.55 8.47 7.69 2gpqA10 GLN 120 HA -0.01 0.12 0.40 -0.75 4.36 4.10 2gpqA10 GLN 120 HB2 -0.01 0.06 0.00 -0.04 2.15 2.16 2gpqA10 GLN 120 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 2gpqA10 GLN 120 HG2 -0.02 0.05 0.06 -0.04 2.40 2.45 2gpqA10 GLN 120 HG3 -0.03 -0.23 -0.02 -0.04 2.39 2.07 2gpqA10 GLN 120 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.92 2gpqA10 GLN 120 HE22 -0.00 0.06 0.01 -0.04 7.69 7.71 2gpqA10 GLN 121 H -0.03 0.25 -0.28 -0.55 8.47 7.87 2gpqA10 GLN 121 HA -0.00 0.21 0.83 -0.75 4.36 4.65 2gpqA10 GLN 121 HB2 -0.03 0.05 0.10 -0.04 2.15 2.23 2gpqA10 GLN 121 HB3 0.01 -0.04 0.20 -0.04 2.02 2.15 2gpqA10 GLN 121 HG2 -0.01 -0.07 -0.08 -0.04 2.40 2.21 2gpqA10 GLN 121 HG3 0.01 0.07 0.02 -0.04 2.39 2.45 2gpqA10 GLN 121 HE21 0.00 0.04 -0.04 -0.04 6.97 6.93 2gpqA10 GLN 121 HE22 -0.00 -0.06 -0.17 -0.04 7.69 7.42 2gpqA10 ARG 122 H -0.02 0.49 -0.52 -0.55 8.46 7.85 2gpqA10 ARG 122 HA -0.03 -0.12 0.40 -0.75 4.34 3.84 2gpqA10 ARG 122 HB2 -0.01 0.07 0.04 -0.04 1.90 1.96 2gpqA10 ARG 122 HB3 -0.03 -0.05 0.17 -0.04 1.80 1.86 2gpqA10 ARG 122 HG2 -0.01 0.04 0.11 -0.04 1.67 1.76 2gpqA10 ARG 122 HG3 -0.01 -0.02 -0.14 -0.04 1.67 1.47 2gpqA10 ARG 122 HD2 -0.02 0.00 0.11 -0.04 3.22 3.28 2gpqA10 ARG 122 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2gpqA10 ARG 123 H -0.00 0.20 -0.28 -0.55 8.46 7.83 2gpqA10 ARG 123 HA 0.01 0.09 0.33 -0.75 4.34 4.02 2gpqA10 ARG 123 HB2 0.01 -0.07 0.08 -0.04 1.90 1.87 2gpqA10 ARG 123 HB3 0.00 0.05 0.01 -0.04 1.80 1.83 2gpqA10 ARG 123 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 2gpqA10 ARG 123 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 2gpqA10 ARG 123 HD2 -0.00 0.03 0.07 -0.04 3.22 3.28 2gpqA10 ARG 123 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 2gpqA10 SER 124 H 0.02 0.10 -0.10 -0.55 8.46 7.92 2gpqA10 SER 124 HA 0.03 0.18 0.74 -0.75 4.49 4.69 2gpqA10 SER 124 HB2 0.03 0.05 -0.01 -0.04 3.95 3.97 2gpqA10 SER 124 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 2gpqA10 ASP 125 H 0.04 0.65 0.07 -0.55 8.40 8.61 2gpqA10 ASP 125 HA 0.20 0.18 0.68 -0.75 4.63 4.93 2gpqA10 ASP 125 HB2 0.03 0.01 0.15 -0.04 2.71 2.87 2gpqA10 ASP 125 HB3 -0.07 -0.10 -0.09 -0.04 2.70 2.41 2gpqA10 LEU 126 H 0.01 0.17 0.14 -0.55 8.37 8.15 2gpqA10 LEU 126 HA 0.05 -0.02 0.34 -0.75 4.35 3.98 2gpqA10 LEU 126 HB2 -0.02 -0.13 0.11 -0.04 1.64 1.56 2gpqA10 LEU 126 HB3 0.03 0.32 0.19 -0.04 1.64 2.14 2gpqA10 LEU 126 HG 0.08 0.01 -0.19 -0.04 1.64 1.49 2gpqA10 LEU 126 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.85 2gpqA10 LEU 126 HD23 0.01 0.02 0.03 -0.04 0.89 0.92 2gpqA10 ASP 127 H 0.08 0.42 -0.33 -0.55 8.40 8.03 2gpqA10 ASP 127 HA 0.11 0.04 0.37 -0.75 4.63 4.40 2gpqA10 ASP 127 HB2 0.05 0.29 0.13 -0.04 2.71 3.14 2gpqA10 ASP 127 HB3 0.06 0.02 -0.02 -0.04 2.70 2.71 2gpqA10 ARG 128 H 0.13 0.26 -0.41 -0.55 8.46 7.88 2gpqA10 ARG 128 HA 0.08 0.01 0.51 -0.75 4.34 4.19 2gpqA10 ARG 128 HB2 0.09 0.38 0.22 -0.04 1.90 2.56 2gpqA10 ARG 128 HB3 0.04 0.02 -0.01 -0.04 1.80 1.81 2gpqA10 ARG 128 HG2 0.04 -0.07 0.00 -0.04 1.67 1.60 2gpqA10 ARG 128 HG3 0.03 0.05 0.06 -0.04 1.67 1.76 2gpqA10 ARG 128 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 2gpqA10 ARG 128 HD3 0.03 -0.07 0.02 -0.04 3.22 3.16 2gpqA10 PHE 129 H 0.34 0.66 -0.20 -0.55 8.34 8.59 2gpqA10 PHE 129 HA -0.05 0.07 0.37 -0.75 4.62 4.26 2gpqA10 PHE 129 HB2 0.09 0.15 0.12 -0.04 3.15 3.47 2gpqA10 PHE 129 HB3 0.15 -0.07 -0.11 -0.04 3.06 3.00 2gpqA10 PHE 129 HD2 0.10 0.07 -0.06 -0.04 7.28 7.35 2gpqA10 PHE 129 HE2 0.09 -0.01 -0.08 -0.04 7.38 7.34 2gpqA10 PHE 129 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 2gpqA10 TRP 130 H 0.43 0.51 -0.17 -0.55 7.97 8.19 2gpqA10 TRP 130 HA 0.12 0.04 0.46 -0.75 4.62 4.48 2gpqA10 TRP 130 HB2 0.13 -0.02 0.01 -0.04 3.23 3.31 2gpqA10 TRP 130 HB3 0.08 0.18 0.11 -0.04 3.23 3.56 2gpqA10 TRP 130 HD1 -0.15 0.05 -0.23 -0.04 7.22 6.85 2gpqA10 TRP 130 HE1 -0.56 -0.00 -0.13 -0.04 10.20 9.47 2gpqA10 TRP 130 HE3 0.13 0.00 -0.08 -0.04 7.59 7.60 2gpqA10 TRP 130 HZ2 -0.01 0.01 -0.10 -0.04 7.44 7.30 2gpqA10 TRP 130 HZ3 0.12 -0.03 -0.21 -0.04 7.13 6.96 2gpqA10 TRP 130 HH2 -0.04 -0.04 -0.21 -0.04 7.19 6.87 2gpqA10 LEU 131 H 0.35 0.45 -0.08 -0.55 8.37 8.55 2gpqA10 LEU 131 HA 0.02 -0.04 0.32 -0.75 4.35 3.90 2gpqA10 LEU 131 HB2 0.13 0.21 0.19 -0.04 1.64 2.13 2gpqA10 LEU 131 HB3 0.08 -0.01 0.12 -0.04 1.64 1.79 2gpqA10 LEU 131 HG -0.06 -0.07 0.02 -0.04 1.64 1.49 2gpqA10 LEU 131 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2gpqA10 LEU 131 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.73 2gpqA10 GLU 132 H 0.04 0.53 -0.29 -0.55 8.60 8.34 2gpqA10 GLU 132 HA 0.01 -0.01 0.34 -0.75 4.29 3.88 2gpqA10 GLU 132 HB2 -0.01 0.19 0.12 -0.04 2.09 2.34 2gpqA10 GLU 132 HB3 0.26 -0.07 -0.05 -0.04 1.99 2.09 2gpqA10 GLU 132 HG2 0.04 -0.14 0.09 -0.04 2.34 2.29 2gpqA10 GLU 132 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2gpqA10 THR 133 H -0.07 0.43 -0.30 -0.55 8.28 7.79 2gpqA10 THR 133 HA -0.05 -0.03 0.35 -0.75 4.39 3.91 2gpqA10 THR 133 HB -0.15 0.05 0.17 -0.04 4.32 4.35 2gpqA10 THR 133 HG23 0.10 -0.05 -0.12 -0.04 1.22 1.12 2gpqA10 LEU 134 H -0.48 1.01 -0.10 -0.55 8.37 8.26 2gpqA10 LEU 134 HA -0.57 -0.03 0.34 -0.75 4.35 3.33 2gpqA10 LEU 134 HB2 -0.49 0.19 0.11 -0.04 1.64 1.40 2gpqA10 LEU 134 HB3 -0.25 -0.05 -0.08 -0.04 1.64 1.21 2gpqA10 LEU 134 HG -1.13 -0.01 -0.12 -0.04 1.64 0.34 2gpqA10 LEU 134 HD13 -0.55 -0.02 -0.08 -0.04 0.93 0.24 2gpqA10 LEU 134 HD23 -2.42 -0.03 -0.09 -0.04 0.89 -1.70 2gpqA10 LEU 135 H -0.15 0.72 -0.08 -0.55 8.37 8.31 2gpqA10 LEU 135 HA 0.06 -0.05 0.27 -0.75 4.35 3.88 2gpqA10 LEU 135 HB2 0.04 0.21 0.12 -0.04 1.64 1.97 2gpqA10 LEU 135 HB3 -0.08 0.03 -0.11 -0.04 1.64 1.44 2gpqA10 LEU 135 HG 0.07 0.15 0.01 -0.04 1.64 1.83 2gpqA10 LEU 135 HD13 0.34 -0.02 0.02 -0.04 0.93 1.22 2gpqA10 LEU 135 HD23 0.16 -0.00 0.01 -0.04 0.89 1.02 2gpqA10 CYS 136 H -0.45 0.47 -0.67 -0.55 8.50 7.29 2gpqA10 CYS 136 HA -0.44 -0.15 0.35 -0.75 4.58 3.59 2gpqA10 CYS 136 HB2 -1.49 -0.22 -0.05 -0.04 2.97 1.17 2gpqA10 CYS 136 HB3 -1.83 0.34 0.05 -0.04 2.97 1.49 2gpqA10 LEU 137 H -0.33 0.57 -0.05 -0.55 8.37 8.02 2gpqA10 LEU 137 HA -0.15 0.04 0.56 -0.75 4.35 4.06 2gpqA10 LEU 137 HB2 -0.23 -0.07 0.05 -0.04 1.64 1.35 2gpqA10 LEU 137 HB3 -0.27 0.03 0.08 -0.04 1.64 1.44 2gpqA10 LEU 137 HG -0.45 0.16 0.14 -0.04 1.64 1.45 2gpqA10 LEU 137 HD13 -0.74 -0.00 -0.35 -0.04 0.93 -0.21 2gpqA10 LEU 137 HD23 -0.55 -0.02 -0.10 -0.04 0.89 0.18 2gpqA10 ILE 138 H -0.19 0.83 0.03 -0.55 8.25 8.37 2gpqA10 ILE 138 HA 0.28 0.06 0.56 -0.75 4.18 4.32 2gpqA10 ILE 138 HB 0.75 -0.10 -0.04 -0.04 1.89 2.46 2gpqA10 ILE 138 HG12 0.06 0.12 -0.12 -0.04 1.49 1.51 2gpqA10 ILE 138 HG13 0.25 0.08 -0.16 -0.04 1.21 1.34 2gpqA10 ILE 138 HG23 -0.76 0.04 -0.08 -0.04 0.93 0.09 2gpqA10 ILE 138 HD13 0.54 -0.03 -0.17 -0.04 0.88 1.19 2gpqA10 GLY 139 H 0.02 0.32 -0.13 -0.55 8.43 8.10 2gpqA10 GLY 139 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 2gpqA10 GLY 139 HA3 0.06 -0.02 0.36 -0.51 4.01 3.90 2gpqA10 GLU 140 H -0.05 0.04 0.05 -0.55 8.60 8.09 2gpqA10 GLU 140 HA -0.01 0.01 0.40 -0.75 4.29 3.93 2gpqA10 GLU 140 HB2 -0.03 0.18 -0.25 -0.04 2.09 1.95 2gpqA10 GLU 140 HB3 -0.20 -0.14 -0.70 -0.04 1.99 0.90 2gpqA10 GLU 140 HG2 -0.06 -0.01 -0.21 -0.04 2.34 2.01 2gpqA10 GLU 140 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 2gpqA10 SER 141 H -0.16 0.26 0.27 -0.55 8.46 8.29 2gpqA10 SER 141 HA -0.14 0.20 0.44 -0.75 4.49 4.23 2gpqA10 SER 141 HB2 0.00 0.19 -0.23 -0.04 3.95 3.87 2gpqA10 SER 141 HB3 0.03 -0.15 -0.04 -0.04 3.93 3.73 2gpqA10 PHE 142 H -0.13 0.15 -0.01 -0.55 8.34 7.80 2gpqA10 PHE 142 HA -0.08 0.22 0.45 -0.75 4.62 4.45 2gpqA10 PHE 142 HB2 -0.17 -0.08 0.12 -0.04 3.15 2.98 2gpqA10 PHE 142 HB3 -0.15 0.04 0.18 -0.04 3.06 3.08 2gpqA10 PHE 142 HD2 -0.15 -0.02 -0.08 -0.04 7.28 7.00 2gpqA10 PHE 142 HE2 -0.21 -0.01 -0.12 -0.04 7.38 7.00 2gpqA10 PHE 142 HZ -0.26 -0.08 -0.50 -0.04 7.32 6.44 2gpqA10 ASP 143 H 0.04 0.97 -0.55 -0.55 8.40 8.31 2gpqA10 ASP 143 HA 0.06 0.09 0.35 -0.75 4.63 4.38 2gpqA10 ASP 143 HB2 0.03 0.05 -0.38 -0.04 2.71 2.36 2gpqA10 ASP 143 HB3 -0.01 -0.04 0.27 -0.04 2.70 2.87 2gpqA10 ASP 144 H -0.28 0.62 0.11 -0.55 8.40 8.30 2gpqA10 ASP 144 HA -0.52 0.08 0.26 -0.75 4.63 3.69 2gpqA10 ASP 144 HB2 -0.80 -0.04 -0.01 -0.04 2.71 1.83 2gpqA10 ASP 144 HB3 -2.07 0.13 -0.00 -0.04 2.70 0.72 2gpqA10 TYR 145 H -0.08 -0.07 -1.35 -0.55 8.29 6.25 2gpqA10 TYR 145 HA -0.04 -0.02 0.12 -0.75 4.56 3.88 2gpqA10 TYR 145 HB2 -0.00 -0.07 0.16 -0.04 3.06 3.11 2gpqA10 TYR 145 HB3 -0.01 0.12 -0.04 -0.04 2.98 3.02 2gpqA10 TYR 145 HD2 0.03 -0.03 -0.09 -0.04 7.15 7.02 2gpqA10 TYR 145 HE2 0.07 -0.09 -0.05 -0.04 6.85 6.74 2gpqA10 SER 146 H -0.16 -0.01 -0.61 -0.55 8.46 7.14 2gpqA10 SER 146 HA 0.03 0.08 0.41 -0.75 4.49 4.26 2gpqA10 SER 146 HB2 -0.07 0.07 0.09 -0.04 3.95 4.00 2gpqA10 SER 146 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.98 2gpqA10 ASP 147 H 0.13 0.39 0.28 -0.55 8.40 8.65 2gpqA10 ASP 147 HA 0.04 0.21 0.68 -0.75 4.63 4.80 2gpqA10 ASP 147 HB2 0.09 -0.03 0.18 -0.04 2.71 2.91 2gpqA10 ASP 147 HB3 0.07 0.03 0.19 -0.04 2.70 2.95 2gpqA10 ASP 148 H 0.09 0.22 -0.68 -0.55 8.40 7.49 2gpqA10 ASP 148 HA 0.07 0.24 0.74 -0.75 4.63 4.93 2gpqA10 ASP 148 HB2 0.11 0.03 -0.01 -0.04 2.71 2.79 2gpqA10 ASP 148 HB3 0.11 0.00 -0.04 -0.04 2.70 2.73 2gpqA10 VAL 149 H 0.05 0.15 -0.16 -0.55 8.24 7.74 2gpqA10 VAL 149 HA 0.03 0.18 0.37 -0.75 4.13 3.95 2gpqA10 VAL 149 HB -0.14 0.05 0.11 -0.04 2.12 2.09 2gpqA10 VAL 149 HG13 -0.23 0.03 -0.10 -0.04 0.97 0.62 2gpqA10 VAL 149 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 2gpqA10 CYS 150 H -0.04 0.40 0.61 -0.55 8.50 8.91 2gpqA10 CYS 150 HA -0.01 0.05 0.57 -0.75 4.58 4.43 2gpqA10 CYS 150 HB2 0.07 -0.10 0.09 -0.04 2.97 2.98 2gpqA10 CYS 150 HB3 0.05 -0.06 0.13 -0.04 2.97 3.06 2gpqA10 GLY 151 H -0.60 0.41 0.17 -0.55 8.43 7.86 2gpqA10 GLY 151 HA2 -0.73 0.32 0.73 -0.51 4.01 3.82 2gpqA10 GLY 151 HA3 -2.91 -0.02 0.25 -0.51 4.01 0.82 2gpqA10 ALA 152 H -0.43 0.22 0.10 -0.55 8.40 7.74 2gpqA10 ALA 152 HA -0.16 0.14 1.07 -0.75 4.34 4.63 2gpqA10 ALA 152 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 2gpqA10 VAL 153 H 0.47 0.94 0.34 -0.55 8.24 9.44 2gpqA10 VAL 153 HA 0.42 0.30 1.05 -0.75 4.13 5.15 2gpqA10 VAL 153 HB 0.32 -0.05 0.03 -0.04 2.12 2.38 2gpqA10 VAL 153 HG13 0.16 -0.00 -0.22 -0.04 0.97 0.87 2gpqA10 VAL 153 HG23 0.50 0.05 -0.37 -0.04 0.95 1.09 2gpqA10 VAL 154 H 0.35 1.06 0.38 -0.55 8.24 9.48 2gpqA10 VAL 154 HA 0.24 0.12 1.18 -0.75 4.13 4.91 2gpqA10 VAL 154 HB 0.27 -0.17 0.27 -0.04 2.12 2.45 2gpqA10 VAL 154 HG13 0.24 -0.02 -0.01 -0.04 0.97 1.14 2gpqA10 VAL 154 HG23 0.63 0.00 -0.09 -0.04 0.95 1.45 2gpqA10 ASN 155 H 0.11 0.24 0.11 -0.55 8.53 8.44 2gpqA10 ASN 155 HA -0.04 0.21 1.05 -0.75 4.76 5.24 2gpqA10 ASN 155 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.87 2gpqA10 ASN 155 HB3 -0.22 0.00 -0.04 -0.04 2.79 2.49 2gpqA10 ASN 155 HD21 0.09 0.00 -0.10 -0.04 7.03 6.98 2gpqA10 ASN 155 HD22 0.15 0.01 -0.20 -0.04 7.74 7.66 2gpqA10 VAL 156 H -0.09 0.57 0.29 -0.55 8.24 8.46 2gpqA10 VAL 156 HA -0.04 0.02 1.14 -0.75 4.13 4.50 2gpqA10 VAL 156 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 2gpqA10 VAL 156 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.72 2gpqA10 VAL 156 HG23 0.01 0.06 -0.12 -0.04 0.95 0.86 2gpqA10 ARG 157 H -0.07 0.63 0.28 -0.55 8.46 8.75 2gpqA10 ARG 157 HA -0.14 0.06 0.83 -0.75 4.34 4.33 2gpqA10 ARG 157 HB2 -0.08 0.11 0.17 -0.04 1.90 2.06 2gpqA10 ARG 157 HB3 -0.08 -0.07 0.13 -0.04 1.80 1.74 2gpqA10 ARG 157 HG2 -0.11 0.01 -0.01 -0.04 1.67 1.52 2gpqA10 ARG 157 HG3 -0.15 -0.02 0.01 -0.04 1.67 1.48 2gpqA10 ARG 157 HD2 -0.32 0.02 -0.19 -0.04 3.22 2.69 2gpqA10 ARG 157 HD3 -0.18 0.00 -0.30 -0.04 3.22 2.70 2gpqA10 ALA 158 H -0.08 0.17 0.19 -0.55 8.40 8.13 2gpqA10 ALA 158 HA -0.04 0.03 0.41 -0.75 4.34 3.98 2gpqA10 ALA 158 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 2gpqA10 LYS 159 H -0.04 0.12 0.25 -0.55 8.42 8.20 2gpqA10 LYS 159 HA -0.03 0.07 0.61 -0.75 4.32 4.22 2gpqA10 LYS 159 HB2 -0.02 -0.03 0.15 -0.04 1.87 1.93 2gpqA10 LYS 159 HB3 -0.03 0.04 0.11 -0.04 1.79 1.88 2gpqA10 LYS 159 HG2 -0.02 0.01 0.09 -0.04 1.46 1.51 2gpqA10 LYS 159 HG3 -0.02 -0.05 0.24 -0.04 1.46 1.59 2gpqA10 LYS 159 HD2 -0.02 -0.04 0.11 -0.04 1.69 1.71 2gpqA10 LYS 159 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 2gpqA10 LYS 159 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.97 2gpqA10 LYS 159 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 2gpqA10 GLY 160 H -0.04 0.64 -0.51 -0.55 8.43 7.97 2gpqA10 GLY 160 HA2 -0.04 -0.12 0.78 -0.51 4.01 4.12 2gpqA10 GLY 160 HA3 -0.04 0.03 0.32 -0.51 4.01 3.81 2gpqA10 ASP 161 H -0.05 0.21 0.05 -0.55 8.40 8.06 2gpqA10 ASP 161 HA -0.03 0.04 0.83 -0.75 4.63 4.73 2gpqA10 ASP 161 HB2 -0.06 -0.10 -0.12 -0.04 2.71 2.38 2gpqA10 ASP 161 HB3 -0.00 0.10 -0.04 -0.04 2.70 2.71 2gpqA10 LYS 162 H 0.01 0.35 0.20 -0.55 8.42 8.43 2gpqA10 LYS 162 HA 0.04 0.10 1.15 -0.75 4.32 4.86 2gpqA10 LYS 162 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 2gpqA10 LYS 162 HB3 0.04 -0.15 0.17 -0.04 1.79 1.81 2gpqA10 LYS 162 HG2 0.06 -0.01 0.11 -0.04 1.46 1.57 2gpqA10 LYS 162 HG3 0.03 -0.01 0.20 -0.04 1.46 1.64 2gpqA10 LYS 162 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2gpqA10 LYS 162 HD3 0.02 -0.05 -0.09 -0.04 1.68 1.53 2gpqA10 LYS 162 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2gpqA10 LYS 162 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2gpqA10 ILE 163 H 0.13 0.44 0.30 -0.55 8.25 8.57 2gpqA10 ILE 163 HA 0.25 0.13 1.05 -0.75 4.18 4.85 2gpqA10 ILE 163 HB 0.39 -0.02 0.01 -0.04 1.89 2.22 2gpqA10 ILE 163 HG12 0.38 0.04 -0.17 -0.04 1.49 1.71 2gpqA10 ILE 163 HG13 0.21 -0.13 -0.72 -0.04 1.21 0.53 2gpqA10 ILE 163 HG23 0.39 0.02 -0.16 -0.04 0.93 1.15 2gpqA10 ILE 163 HD13 0.41 0.01 -0.20 -0.04 0.88 1.06 2gpqA10 ALA 164 H 0.25 0.41 0.24 -0.55 8.40 8.76 2gpqA10 ALA 164 HA 0.14 0.33 1.14 -0.75 4.34 5.19 2gpqA10 ALA 164 HB3 0.18 0.04 0.07 -0.04 1.41 1.66 2gpqA10 ILE 165 H 0.34 0.45 0.37 -0.55 8.25 8.86 2gpqA10 ILE 165 HA 0.15 0.17 1.17 -0.75 4.18 4.91 2gpqA10 ILE 165 HB 0.65 -0.06 0.08 -0.04 1.89 2.52 2gpqA10 ILE 165 HG12 -0.00 0.03 -0.11 -0.04 1.49 1.38 2gpqA10 ILE 165 HG13 0.08 0.07 -0.41 -0.04 1.21 0.91 2gpqA10 ILE 165 HG23 0.11 0.02 -0.02 -0.04 0.93 1.01 2gpqA10 ILE 165 HD13 -0.19 -0.00 -0.16 -0.04 0.88 0.48 2gpqA10 TRP 166 H -0.33 0.97 0.50 -0.55 7.97 8.57 2gpqA10 TRP 166 HA -0.35 0.19 1.46 -0.75 4.62 5.18 2gpqA10 TRP 166 HB2 -0.07 -0.03 -0.03 -0.04 3.23 3.07 2gpqA10 TRP 166 HB3 -0.09 0.05 0.00 -0.04 3.23 3.16 2gpqA10 TRP 166 HD1 0.03 -0.17 -0.52 -0.04 7.22 6.52 2gpqA10 TRP 166 HE1 0.11 -0.06 -0.50 -0.04 10.20 9.72 2gpqA10 TRP 166 HE3 -0.08 0.08 -0.20 -0.04 7.59 7.35 2gpqA10 TRP 166 HZ2 0.21 0.11 -0.28 -0.04 7.44 7.44 2gpqA10 TRP 166 HZ3 -0.25 -0.04 -0.17 -0.04 7.13 6.63 2gpqA10 TRP 166 HH2 -1.11 0.02 -0.16 -0.04 7.19 5.89 2gpqA10 THR 167 H -0.22 0.59 0.24 -0.55 8.28 8.34 2gpqA10 THR 167 HA 0.04 0.16 0.47 -0.75 4.39 4.30 2gpqA10 THR 167 HB 0.02 -0.07 -0.10 -0.04 4.32 4.13 2gpqA10 THR 167 HG23 -0.14 0.01 -0.19 -0.04 1.22 0.85 2gpqA10 THR 168 H 0.05 0.48 0.36 -0.55 8.28 8.62 2gpqA10 THR 168 HA 0.07 0.12 0.60 -0.75 4.39 4.43 2gpqA10 THR 168 HB 0.05 -0.08 0.16 -0.04 4.32 4.41 2gpqA10 THR 168 HG23 0.06 -0.00 0.04 -0.04 1.22 1.27 2gpqA10 GLU 169 H 0.05 0.08 0.00 -0.55 8.60 8.18 2gpqA10 GLU 169 HA 0.03 0.31 0.97 -0.75 4.29 4.85 2gpqA10 GLU 169 HB2 0.05 -0.01 0.17 -0.04 2.09 2.27 2gpqA10 GLU 169 HB3 0.04 -0.08 0.08 -0.04 1.99 1.99 2gpqA10 GLU 169 HG2 0.04 0.06 -0.23 -0.04 2.34 2.17 2gpqA10 GLU 169 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 2gpqA10 CYS 170 H 0.03 0.41 -0.01 -0.55 8.50 8.38 2gpqA10 CYS 170 HA 0.02 -0.01 0.19 -0.75 4.58 4.04 2gpqA10 CYS 170 HB2 0.03 0.13 -0.02 -0.04 2.97 3.07 2gpqA10 CYS 170 HB3 0.04 0.05 -0.08 -0.04 2.97 2.95 2gpqA10 GLU 171 H 0.04 0.02 -0.77 -0.55 8.60 7.34 2gpqA10 GLU 171 HA 0.04 0.13 0.43 -0.75 4.29 4.14 2gpqA10 GLU 171 HB2 0.04 -0.03 0.01 -0.04 2.09 2.06 2gpqA10 GLU 171 HB3 0.04 0.03 0.02 -0.04 1.99 2.03 2gpqA10 GLU 171 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2gpqA10 GLU 171 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2gpqA10 ASN 172 H 0.06 0.85 -0.26 -0.55 8.53 8.63 2gpqA10 ASN 172 HA 0.08 0.16 0.62 -0.75 4.76 4.86 2gpqA10 ASN 172 HB2 0.09 0.06 0.20 -0.04 2.88 3.18 2gpqA10 ASN 172 HB3 0.10 -0.11 0.21 -0.04 2.79 2.95 2gpqA10 ASN 172 HD21 0.08 -0.08 0.06 -0.04 7.03 7.05 2gpqA10 ASN 172 HD22 0.07 0.07 0.04 -0.04 7.74 7.87 2gpqA10 ARG 173 H 0.08 0.65 -0.49 -0.55 8.46 8.14 2gpqA10 ARG 173 HA 0.18 0.02 0.34 -0.75 4.34 4.13 2gpqA10 ARG 173 HB2 0.07 0.04 0.06 -0.04 1.90 2.03 2gpqA10 ARG 173 HB3 0.09 0.01 0.07 -0.04 1.80 1.93 2gpqA10 ARG 173 HG2 0.02 0.03 0.04 -0.04 1.67 1.73 2gpqA10 ARG 173 HG3 0.09 0.12 0.05 -0.04 1.67 1.89 2gpqA10 ARG 173 HD2 0.05 0.00 0.11 -0.04 3.22 3.34 2gpqA10 ARG 173 HD3 0.04 -0.02 0.11 -0.04 3.22 3.31 2gpqA10 GLU 174 H 0.09 0.14 -0.43 -0.55 8.60 7.85 2gpqA10 GLU 174 HA 0.09 0.13 0.43 -0.75 4.29 4.19 2gpqA10 GLU 174 HB2 0.07 0.05 0.08 -0.04 2.09 2.25 2gpqA10 GLU 174 HB3 0.09 -0.02 0.04 -0.04 1.99 2.05 2gpqA10 GLU 174 HG2 0.06 -0.01 0.08 -0.04 2.34 2.42 2gpqA10 GLU 174 HG3 0.06 0.05 0.01 -0.04 2.34 2.42 2gpqA10 ALA 175 H 0.12 0.29 -0.17 -0.55 8.40 8.09 2gpqA10 ALA 175 HA 0.06 0.18 0.66 -0.75 4.34 4.48 2gpqA10 ALA 175 HB3 0.10 -0.01 0.05 -0.04 1.41 1.51 2gpqA10 VAL 176 H 0.20 0.77 0.08 -0.55 8.24 8.74 2gpqA10 VAL 176 HA 0.67 0.03 0.35 -0.75 4.13 4.43 2gpqA10 VAL 176 HB 0.29 0.01 0.05 -0.04 2.12 2.42 2gpqA10 VAL 176 HG13 -0.27 -0.00 -0.12 -0.04 0.97 0.54 2gpqA10 VAL 176 HG23 0.09 -0.03 -0.26 -0.04 0.95 0.70 2gpqA10 THR 177 H 0.29 0.71 -0.04 -0.55 8.28 8.69 2gpqA10 THR 177 HA 0.41 0.06 0.50 -0.75 4.39 4.61 2gpqA10 THR 177 HB 0.19 -0.00 0.02 -0.04 4.32 4.48 2gpqA10 THR 177 HG23 0.22 -0.06 0.05 -0.04 1.22 1.40 2gpqA10 HIS 178 H 0.22 0.33 -0.17 -0.55 8.41 8.25 2gpqA10 HIS 178 HA 0.02 0.05 0.37 -0.75 4.63 4.31 2gpqA10 HIS 178 HB2 0.00 0.08 0.26 -0.04 3.26 3.57 2gpqA10 HIS 178 HB3 -0.03 -0.02 0.24 -0.04 3.20 3.34 2gpqA10 HIS 178 HD2 -0.03 -0.02 0.14 -0.04 6.97 7.02 2gpqA10 HIS 178 HE1 -0.07 0.04 -0.03 -0.04 7.75 7.64 2gpqA10 ILE 179 H 0.11 0.40 -0.49 -0.55 8.25 7.72 2gpqA10 ILE 179 HA -0.16 0.06 0.62 -0.75 4.18 3.95 2gpqA10 ILE 179 HB -0.03 0.06 0.17 -0.04 1.89 2.04 2gpqA10 ILE 179 HG12 -0.08 -0.07 0.05 -0.04 1.49 1.35 2gpqA10 ILE 179 HG13 -0.07 0.06 0.01 -0.04 1.21 1.17 2gpqA10 ILE 179 HG23 -0.10 -0.03 0.01 -0.04 0.93 0.77 2gpqA10 ILE 179 HD13 -0.21 -0.03 -0.08 -0.04 0.88 0.52 2gpqA10 GLY 180 H 0.09 0.64 -0.07 -0.55 8.43 8.54 2gpqA10 GLY 180 HA2 -1.57 -0.06 0.41 -0.51 4.01 2.29 2gpqA10 GLY 180 HA3 -0.23 0.12 0.42 -0.51 4.01 3.80 2gpqA10 ARG 181 H 0.02 0.90 -0.28 -0.55 8.46 8.54 2gpqA10 ARG 181 HA -0.01 -0.01 0.56 -0.75 4.34 4.13 2gpqA10 ARG 181 HB2 0.08 0.24 0.09 -0.04 1.90 2.27 2gpqA10 ARG 181 HB3 0.04 0.00 -0.01 -0.04 1.80 1.79 2gpqA10 ARG 181 HG2 0.07 -0.06 0.03 -0.04 1.67 1.66 2gpqA10 ARG 181 HG3 0.09 -0.02 -0.02 -0.04 1.67 1.68 2gpqA10 ARG 181 HD2 0.04 0.03 0.01 -0.04 3.22 3.25 2gpqA10 ARG 181 HD3 0.03 -0.04 0.07 -0.04 3.22 3.23 2gpqA10 VAL 182 H -0.09 0.22 -0.37 -0.55 8.24 7.46 2gpqA10 VAL 182 HA -0.15 0.04 0.55 -0.75 4.13 3.82 2gpqA10 VAL 182 HB -0.14 0.29 0.40 -0.04 2.12 2.62 2gpqA10 VAL 182 HG13 -0.13 -0.01 0.03 -0.04 0.97 0.81 2gpqA10 VAL 182 HG23 -0.14 -0.01 0.15 -0.04 0.95 0.91 2gpqA10 TYR 183 H -0.20 1.00 0.07 -0.55 8.29 8.60 2gpqA10 TYR 183 HA -0.52 0.03 0.34 -0.75 4.56 3.65 2gpqA10 TYR 183 HB2 -0.44 -0.04 0.05 -0.04 3.06 2.59 2gpqA10 TYR 183 HB3 -0.47 0.10 0.14 -0.04 2.98 2.71 2gpqA10 TYR 183 HD2 -0.17 0.01 -0.28 -0.04 7.15 6.66 2gpqA10 TYR 183 HE2 0.05 -0.04 -0.10 -0.04 6.85 6.73 2gpqA10 LYS 184 H -0.05 0.40 -0.24 -0.55 8.42 7.97 2gpqA10 LYS 184 HA 0.01 0.06 0.55 -0.75 4.32 4.19 2gpqA10 LYS 184 HB2 0.05 -0.08 0.23 -0.04 1.87 2.02 2gpqA10 LYS 184 HB3 -0.01 0.06 0.28 -0.04 1.79 2.07 2gpqA10 LYS 184 HG2 0.03 -0.03 0.09 -0.04 1.46 1.50 2gpqA10 LYS 184 HG3 0.05 -0.15 0.34 -0.04 1.46 1.66 2gpqA10 LYS 184 HD2 -0.01 0.08 -0.20 -0.04 1.69 1.51 2gpqA10 LYS 184 HD3 0.02 0.02 -0.10 -0.04 1.68 1.57 2gpqA10 LYS 184 HE2 0.03 -0.19 0.12 -0.04 2.99 2.91 2gpqA10 LYS 184 HE3 0.01 0.04 0.13 -0.04 2.99 3.13 2gpqA10 GLU 185 H -0.09 0.64 0.14 -0.55 8.60 8.75 2gpqA10 GLU 185 HA -0.07 -0.01 0.42 -0.75 4.29 3.88 2gpqA10 GLU 185 HB2 -0.04 0.01 0.24 -0.04 2.09 2.26 2gpqA10 GLU 185 HB3 -0.09 -0.01 0.13 -0.04 1.99 1.98 2gpqA10 GLU 185 HG2 -0.04 0.02 0.03 -0.04 2.34 2.32 2gpqA10 GLU 185 HG3 -0.05 -0.02 0.12 -0.04 2.34 2.34 2gpqA10 ARG 186 H -0.29 0.56 -0.35 -0.55 8.46 7.83 2gpqA10 ARG 186 HA -0.24 0.06 0.62 -0.75 4.34 4.03 2gpqA10 ARG 186 HB2 -0.45 -0.09 0.14 -0.04 1.90 1.46 2gpqA10 ARG 186 HB3 -0.94 0.03 -0.01 -0.04 1.80 0.85 2gpqA10 ARG 186 HG2 -0.62 -0.04 -0.06 -0.04 1.67 0.92 2gpqA10 ARG 186 HG3 -0.26 -0.01 0.09 -0.04 1.67 1.45 2gpqA10 ARG 186 HD2 -0.28 0.02 0.00 -0.04 3.22 2.92 2gpqA10 ARG 186 HD3 -0.07 -0.08 -0.04 -0.04 3.22 2.99 2gpqA10 LEU 187 H -0.37 0.24 -0.39 -0.55 8.37 7.30 2gpqA10 LEU 187 HA -0.51 0.02 0.48 -0.75 4.35 3.58 2gpqA10 LEU 187 HB2 -0.46 0.27 0.41 -0.04 1.64 1.82 2gpqA10 LEU 187 HB3 -0.41 -0.14 -0.01 -0.04 1.64 1.04 2gpqA10 LEU 187 HG -1.76 -0.15 0.01 -0.04 1.64 -0.29 2gpqA10 LEU 187 HD13 -1.37 -0.03 0.03 -0.04 0.93 -0.48 2gpqA10 LEU 187 HD23 -1.35 -0.04 0.05 -0.04 0.89 -0.50 2gpqA10 GLY 188 H -0.16 0.29 -0.32 -0.55 8.43 7.69 2gpqA10 GLY 188 HA2 -0.07 0.08 0.17 -0.51 4.01 3.69 2gpqA10 GLY 188 HA3 -0.06 0.12 0.60 -0.51 4.01 4.16 2gpqA10 LEU 189 H -0.04 0.20 -0.00 -0.55 8.37 7.99 2gpqA10 LEU 189 HA 0.08 -0.03 0.29 -0.75 4.35 3.94 2gpqA10 LEU 189 HB2 0.04 -0.31 -0.02 -0.04 1.64 1.32 2gpqA10 LEU 189 HB3 0.05 0.12 0.12 -0.04 1.64 1.89 2gpqA10 LEU 189 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 2gpqA10 LEU 189 HD13 0.02 0.00 -0.19 -0.04 0.93 0.72 2gpqA10 LEU 189 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2gpqA10 PRO 190 HA 0.02 0.10 0.44 -0.51 4.44 4.48 2gpqA10 PRO 190 HB2 0.03 -0.06 0.09 -0.04 2.28 2.29 2gpqA10 PRO 190 HB3 0.02 -0.01 0.12 -0.04 2.02 2.12 2gpqA10 PRO 190 HG2 0.05 -0.11 0.10 -0.04 2.03 2.04 2gpqA10 PRO 190 HG3 0.04 0.13 0.13 -0.04 2.03 2.30 2gpqA10 PRO 190 HD2 0.08 -0.09 0.19 -0.04 3.68 3.82 2gpqA10 PRO 190 HD3 0.08 0.19 -0.12 -0.04 3.65 3.76 2gpqA10 PRO 191 HA 0.02 0.16 0.59 -0.51 4.44 4.69 2gpqA10 PRO 191 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 2gpqA10 PRO 191 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2gpqA10 PRO 191 HG2 0.03 -0.10 0.10 -0.04 2.03 2.02 2gpqA10 PRO 191 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2gpqA10 PRO 191 HD2 0.05 -0.04 -0.01 -0.04 3.68 3.63 2gpqA10 PRO 191 HD3 0.04 0.14 0.19 -0.04 3.65 3.98 2gpqA10 LYS 192 H 0.03 -0.01 0.02 -0.55 8.42 7.91 2gpqA10 LYS 192 HA 0.03 0.17 0.21 -0.75 4.32 3.97 2gpqA10 LYS 192 HB2 0.02 0.16 -0.41 -0.04 1.87 1.59 2gpqA10 LYS 192 HB3 0.03 -0.08 0.08 -0.04 1.79 1.77 2gpqA10 LYS 192 HG2 0.03 -0.08 0.08 -0.04 1.46 1.44 2gpqA10 LYS 192 HG3 0.02 0.06 0.10 -0.04 1.46 1.61 2gpqA10 LYS 192 HD2 0.02 -0.06 0.01 -0.04 1.69 1.61 2gpqA10 LYS 192 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 2gpqA10 LYS 192 HE2 0.02 0.39 0.18 -0.04 2.99 3.54 2gpqA10 LYS 192 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 2gpqA10 ILE 193 H 0.05 0.10 0.04 -0.55 8.25 7.89 2gpqA10 ILE 193 HA 0.05 0.09 0.57 -0.75 4.18 4.14 2gpqA10 ILE 193 HB 0.12 0.01 0.22 -0.04 1.89 2.21 2gpqA10 ILE 193 HG12 0.06 -0.17 0.13 -0.04 1.49 1.47 2gpqA10 ILE 193 HG13 0.09 0.06 0.09 -0.04 1.21 1.41 2gpqA10 ILE 193 HG23 0.12 0.01 -0.06 -0.04 0.93 0.97 2gpqA10 ILE 193 HD13 0.04 0.03 0.01 -0.04 0.88 0.91 2gpqA10 VAL 194 H 0.05 0.31 0.25 -0.55 8.24 8.30 2gpqA10 VAL 194 HA 0.05 0.14 0.76 -0.75 4.13 4.32 2gpqA10 VAL 194 HB 0.05 -0.19 -0.03 -0.04 2.12 1.90 2gpqA10 VAL 194 HG13 0.04 0.06 -0.12 -0.04 0.97 0.91 2gpqA10 VAL 194 HG23 0.04 0.02 0.07 -0.04 0.95 1.04 2gpqA10 ILE 195 H 0.05 0.19 0.18 -0.55 8.25 8.12 2gpqA10 ILE 195 HA 0.06 0.15 0.44 -0.75 4.18 4.08 2gpqA10 ILE 195 HB 0.06 -0.00 0.03 -0.04 1.89 1.94 2gpqA10 ILE 195 HG12 -0.02 0.16 0.18 -0.04 1.49 1.77 2gpqA10 ILE 195 HG13 0.05 -0.17 0.18 -0.04 1.21 1.23 2gpqA10 ILE 195 HG23 -0.03 0.01 0.01 -0.04 0.93 0.87 2gpqA10 ILE 195 HD13 0.08 -0.04 -0.12 -0.04 0.88 0.75 2gpqA10 GLY 196 H 0.04 0.47 0.46 -0.55 8.43 8.86 2gpqA10 GLY 196 HA2 -0.03 0.03 0.68 -0.51 4.01 4.18 2gpqA10 GLY 196 HA3 -0.00 0.02 0.39 -0.51 4.01 3.90 2gpqA10 TYR 197 H -0.16 0.76 0.43 -0.55 8.29 8.77 2gpqA10 TYR 197 HA -0.22 0.20 1.02 -0.75 4.56 4.81 2gpqA10 TYR 197 HB2 -0.92 0.13 0.18 -0.04 3.06 2.41 2gpqA10 TYR 197 HB3 -0.63 -0.28 0.27 -0.04 2.98 2.30 2gpqA10 TYR 197 HD2 -0.13 -0.05 -0.12 -0.04 7.15 6.81 2gpqA10 TYR 197 HE2 -0.02 -0.05 -0.10 -0.04 6.85 6.65 2gpqA10 GLN 198 H -0.41 0.94 0.41 -0.55 8.47 8.86 2gpqA10 GLN 198 HA -0.07 0.11 0.95 -0.75 4.36 4.60 2gpqA10 GLN 198 HB2 -0.12 -0.01 -0.17 -0.04 2.15 1.81 2gpqA10 GLN 198 HB3 -0.20 0.04 -0.00 -0.04 2.02 1.82 2gpqA10 GLN 198 HG2 -0.19 0.00 -0.15 -0.04 2.40 2.02 2gpqA10 GLN 198 HG3 -0.35 -0.03 -0.31 -0.04 2.39 1.65 2gpqA10 GLN 198 HE21 -0.08 0.03 -0.06 -0.04 6.97 6.81 2gpqA10 GLN 198 HE22 -0.09 -0.01 -0.09 -0.04 7.69 7.45 2gpqA10 SER 199 H -0.01 0.20 0.08 -0.55 8.46 8.18 2gpqA10 SER 199 HA -0.08 0.23 1.10 -0.75 4.49 4.98 2gpqA10 SER 199 HB2 0.06 -0.08 0.06 -0.04 3.95 3.96 2gpqA10 SER 199 HB3 0.07 0.15 0.12 -0.04 3.93 4.23 2gpqA10 HIS 200 H 0.05 0.45 0.15 -0.55 8.41 8.52 2gpqA10 HIS 200 HA -0.09 0.05 0.41 -0.75 4.63 4.24 2gpqA10 HIS 200 HB2 -0.10 0.27 0.12 -0.04 3.26 3.51 2gpqA10 HIS 200 HB3 -0.12 -0.09 0.05 -0.04 3.20 3.00 2gpqA10 HIS 200 HD2 -0.17 0.04 -0.11 -0.04 6.97 6.69 2gpqA10 HIS 200 HE1 -0.38 -0.03 -0.10 -0.04 7.75 7.20 2gpqA10 ALA 201 H 0.04 0.11 -0.38 -0.55 8.40 7.62 2gpqA10 ALA 201 HA 0.01 0.09 0.32 -0.75 4.34 4.00 2gpqA10 ALA 201 HB3 0.02 0.00 0.02 -0.04 1.41 1.40 2gpqA10 ASP 202 H -0.01 0.25 -0.48 -0.55 8.40 7.61 2gpqA10 ASP 202 HA -0.01 0.05 0.40 -0.75 4.63 4.32 2gpqA10 ASP 202 HB2 -0.00 -0.09 0.07 -0.04 2.71 2.65 2gpqA10 ASP 202 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 2gpqA10 THR 203 H -0.03 0.13 -0.20 -0.55 8.28 7.63 2gpqA10 THR 203 HA -0.04 0.01 0.37 -0.75 4.39 3.98 2gpqA10 THR 203 HB -0.02 0.01 -0.03 -0.04 4.32 4.24 2gpqA10 THR 203 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.13 2gpqA10 ALA 204 H -0.02 0.17 -0.53 -0.55 8.40 7.47 2gpqA10 ALA 204 HA -0.03 0.01 0.32 -0.75 4.34 3.89 2gpqA10 ALA 204 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2gpqA10 THR 205 H -0.02 0.06 0.15 -0.55 8.28 7.92 2gpqA10 THR 205 HA -0.02 0.14 0.52 -0.75 4.39 4.28 2gpqA10 THR 205 HB -0.02 0.01 -0.02 -0.04 4.32 4.26 2gpqA10 THR 205 HG23 -0.02 0.00 0.06 -0.04 1.22 1.22 2gpqA10 LYS 206 H -0.02 0.12 -0.02 -0.55 8.42 7.95 2gpqA10 LYS 206 HA -0.01 0.10 0.38 -0.75 4.32 4.03 2gpqA10 LYS 206 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 2gpqA10 LYS 206 HB3 -0.01 0.19 0.09 -0.04 1.79 2.02 2gpqA10 LYS 206 HG2 -0.01 -0.17 -0.19 -0.04 1.46 1.04 2gpqA10 LYS 206 HG3 -0.01 0.06 -0.14 -0.04 1.46 1.33 2gpqA10 LYS 206 HD2 -0.01 0.07 -0.16 -0.04 1.69 1.55 2gpqA10 LYS 206 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 2gpqA10 LYS 206 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2gpqA10 LYS 206 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 2gpqA10 SER 207 H -0.01 0.12 0.13 -0.55 8.46 8.15 2gpqA10 SER 207 HA -0.01 0.25 0.86 -0.75 4.49 4.84 2gpqA10 SER 207 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 2gpqA10 SER 207 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.87 2gpqA10 GLY 208 H -0.01 0.11 0.05 -0.55 8.43 8.04 2gpqA10 GLY 208 HA2 -0.01 0.26 0.88 -0.51 4.01 4.63 2gpqA10 GLY 208 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2gpqA10 SER 209 H -0.02 0.22 -0.20 -0.55 8.46 7.91 2gpqA10 SER 209 HA -0.02 0.13 0.31 -0.75 4.49 4.15 2gpqA10 SER 209 HB2 -0.03 0.01 0.11 -0.04 3.95 3.99 2gpqA10 SER 209 HB3 -0.02 0.20 -0.29 -0.04 3.93 3.78 2gpqA10 THR 210 H -0.04 0.23 0.03 -0.55 8.28 7.96 2gpqA10 THR 210 HA -0.03 0.13 0.92 -0.75 4.39 4.66 2gpqA10 THR 210 HB -0.04 0.04 0.03 -0.04 4.32 4.30 2gpqA10 THR 210 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.06 2gpqA10 THR 211 H -0.04 0.16 0.06 -0.55 8.28 7.91 2gpqA10 THR 211 HA -0.05 0.00 0.33 -0.75 4.39 3.92 2gpqA10 THR 211 HB -0.13 0.13 0.24 -0.04 4.32 4.52 2gpqA10 THR 211 HG23 -0.09 0.01 -0.06 -0.04 1.22 1.04 2gpqA10 LYS 212 H -0.04 0.02 0.01 -0.55 8.42 7.86 2gpqA10 LYS 212 HA -0.15 0.29 0.81 -0.75 4.32 4.52 2gpqA10 LYS 212 HB2 -0.05 -0.00 -0.23 -0.04 1.87 1.55 2gpqA10 LYS 212 HB3 -0.02 -0.05 -0.06 -0.04 1.79 1.62 2gpqA10 LYS 212 HG2 -0.03 -0.01 -0.15 -0.04 1.46 1.23 2gpqA10 LYS 212 HG3 -0.06 0.05 -0.02 -0.04 1.46 1.40 2gpqA10 LYS 212 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.58 2gpqA10 LYS 212 HD3 -0.00 -0.06 -0.11 -0.04 1.68 1.46 2gpqA10 LYS 212 HE2 0.03 -0.04 -0.10 -0.04 2.99 2.85 2gpqA10 LYS 212 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 2gpqA10 ASN 213 H 0.03 0.04 0.08 -0.55 8.53 8.14 2gpqA10 ASN 213 HA 0.35 0.16 0.79 -0.75 4.76 5.31 2gpqA10 ASN 213 HB2 0.16 -0.13 0.06 -0.04 2.88 2.93 2gpqA10 ASN 213 HB3 0.13 0.04 -0.15 -0.04 2.79 2.77 2gpqA10 ASN 213 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.88 2gpqA10 ASN 213 HD22 0.01 0.05 -0.07 -0.04 7.74 7.69 2gpqA10 ARG 214 H 0.35 0.12 0.19 -0.55 8.46 8.56 2gpqA10 ARG 214 HA 0.10 0.10 0.41 -0.75 4.34 4.19 2gpqA10 ARG 214 HB2 0.06 0.05 0.40 -0.04 1.90 2.37 2gpqA10 ARG 214 HB3 0.09 -0.01 0.25 -0.04 1.80 2.08 2gpqA10 ARG 214 HG2 0.07 -0.01 0.10 -0.04 1.67 1.79 2gpqA10 ARG 214 HG3 0.03 -0.01 0.10 -0.04 1.67 1.75 2gpqA10 ARG 214 HD2 0.05 -0.02 0.11 -0.04 3.22 3.32 2gpqA10 ARG 214 HD3 0.04 -0.01 0.07 -0.04 3.22 3.27 2gpqA10 PHE 215 H 0.06 0.20 0.35 -0.55 8.34 8.40 2gpqA10 PHE 215 HA 0.03 0.15 0.65 -0.75 4.62 4.70 2gpqA10 PHE 215 HB2 0.02 0.08 0.06 -0.04 3.15 3.27 2gpqA10 PHE 215 HB3 0.00 0.12 -0.22 -0.04 3.06 2.93 2gpqA10 PHE 215 HD2 -0.00 -0.09 -0.24 -0.04 7.28 6.91 2gpqA10 PHE 215 HE2 -0.19 0.12 -0.05 -0.04 7.38 7.21 2gpqA10 PHE 215 HZ -0.46 0.00 -0.02 -0.04 7.32 6.79 2gpqA10 VAL 216 H 0.14 0.24 0.19 -0.55 8.24 8.26 2gpqA10 VAL 216 HA -0.06 0.20 0.96 -0.75 4.13 4.48 2gpqA10 VAL 216 HB 0.03 0.13 -0.05 -0.04 2.12 2.20 2gpqA10 VAL 216 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2gpqA10 VAL 216 HG23 0.06 0.01 0.01 -0.04 0.95 0.98 2gpqA10 VAL 217 H 0.04 0.31 -0.16 -0.55 8.24 7.88 2gpqA10 VAL 217 HA 0.10 0.13 0.23 -0.75 4.13 3.84 2gpqA10 VAL 217 HB 0.05 -0.07 0.06 -0.04 2.12 2.12 2gpqA10 VAL 217 HG13 0.06 0.02 0.03 -0.04 0.97 1.03 2gpqA10 VAL 217 HG23 0.08 0.05 -0.01 -0.04 0.95 1.02