============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 16 1.040 0.909 9.793 12.933 -99.200 -91.000 TRP6 16 1.020 -0.015 8.637 14.780 -99.200 -91.000 TYR 20 0.840 7.760 -4.003 18.595 -99.200 -91.000 PHE 35 1.000 1.382 -5.072 2.989 -99.200 -91.000 TYR 38 0.840 12.031 1.094 7.988 -99.200 -91.000 PHE 39 1.000 2.577 3.680 8.316 -99.200 -91.000 PHE 44 1.000 -5.500 9.847 10.779 -99.200 -91.000 PHE 53 1.000 -2.438 4.551 5.749 -99.200 -91.000 TYR 54 0.840 1.707 11.646 1.851 -99.200 -91.000 PHE 55 1.000 3.680 3.003 2.530 -99.200 -91.000 TRP 63 1.040 16.206 2.772 1.020 -99.200 -91.000 TRP6 63 1.020 14.737 2.109 2.745 -99.200 -91.000 HIS 67 0.900 -0.610 10.080 -1.491 -99.200 -91.000 TYR 78 0.840 -10.333 4.541 7.990 -99.200 -91.000 TYR 82 0.840 1.847 -0.957 -0.468 -99.200 -91.000 PHE 88 1.000 -6.471 1.287 7.457 -99.200 -91.000 HIS 97 0.900 -2.001 4.326 21.408 -99.200 -91.000 HIS 101 0.900 -6.939 -7.449 11.882 -99.200 -91.000 HIS 108 0.900 0.270 -14.763 -7.593 -99.200 -91.000 PHE 118 1.000 1.800 1.738 11.868 -99.200 -91.000 PHE 131 1.000 14.781 26.182 16.547 -99.200 -91.000 TRP 132 1.040 10.570 28.993 15.027 -99.200 -91.000 TRP6 132 1.020 12.201 29.184 13.321 -99.200 -91.000 PHE 148 1.000 18.412 18.469 10.584 -99.200 -91.000 HIS 154 0.900 15.095 9.762 4.635 -99.200 -91.000 HIS 156 0.900 18.830 5.551 2.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gt1A1 GLN 2 HA -0.00 -0.07 0.13 -0.75 4.36 3.67 1gt1A1 GLN 2 HB2 -0.00 -0.13 0.16 -0.04 2.15 2.13 1gt1A1 GLN 2 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.02 1gt1A1 GLN 2 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 1gt1A1 GLN 2 HG3 -0.00 0.42 0.04 -0.04 2.39 2.80 1gt1A1 GLN 2 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1gt1A1 GLN 2 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1gt1A1 GLU 3 H -0.00 0.03 0.09 -0.55 8.60 8.16 1gt1A1 GLU 3 HA 0.00 0.08 0.60 -0.75 4.29 4.22 1gt1A1 GLU 3 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 1gt1A1 GLU 3 HB3 0.00 -0.04 0.09 -0.04 1.99 2.01 1gt1A1 GLU 3 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.25 1gt1A1 GLU 3 HG3 -0.00 0.11 -0.23 -0.04 2.34 2.18 1gt1A1 GLU 4 H 0.00 0.09 0.15 -0.55 8.60 8.30 1gt1A1 GLU 4 HA -0.00 0.18 0.81 -0.75 4.29 4.52 1gt1A1 GLU 4 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1gt1A1 GLU 4 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 1gt1A1 GLU 4 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.18 1gt1A1 GLU 4 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1gt1A1 GLU 5 H -0.00 0.08 0.12 -0.55 8.60 8.25 1gt1A1 GLU 5 HA -0.01 0.08 0.37 -0.75 4.29 3.98 1gt1A1 GLU 5 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 1gt1A1 GLU 5 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1gt1A1 GLU 5 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1gt1A1 GLU 5 HG3 -0.01 0.07 -0.10 -0.04 2.34 2.27 1gt1A1 ALA 6 H -0.01 0.16 0.15 -0.55 8.40 8.16 1gt1A1 ALA 6 HA 0.00 0.15 0.92 -0.75 4.34 4.65 1gt1A1 ALA 6 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1gt1A1 GLU 7 H 0.01 0.16 0.12 -0.55 8.60 8.33 1gt1A1 GLU 7 HA 0.01 0.03 0.40 -0.75 4.29 3.97 1gt1A1 GLU 7 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 1gt1A1 GLU 7 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 1gt1A1 GLU 7 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1gt1A1 GLU 7 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.16 1gt1A1 GLN 8 H 0.01 0.16 0.19 -0.55 8.47 8.29 1gt1A1 GLN 8 HA 0.01 0.19 0.97 -0.75 4.36 4.78 1gt1A1 GLN 8 HB2 0.02 0.15 0.01 -0.04 2.15 2.29 1gt1A1 GLN 8 HB3 0.02 0.02 0.23 -0.04 2.02 2.26 1gt1A1 GLN 8 HG2 0.05 -0.21 -0.22 -0.04 2.40 1.97 1gt1A1 GLN 8 HG3 0.05 0.04 -0.08 -0.04 2.39 2.36 1gt1A1 GLN 8 HE21 0.17 0.04 -0.09 -0.04 6.97 7.04 1gt1A1 GLN 8 HE22 0.19 -0.09 -0.13 -0.04 7.69 7.62 1gt1A1 ASN 9 H -0.00 0.33 -0.02 -0.55 8.53 8.29 1gt1A1 ASN 9 HA 0.01 0.09 0.89 -0.75 4.76 4.99 1gt1A1 ASN 9 HB2 -0.00 0.07 0.12 -0.04 2.88 3.03 1gt1A1 ASN 9 HB3 0.00 -0.03 0.10 -0.04 2.79 2.82 1gt1A1 ASN 9 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 1gt1A1 ASN 9 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1gt1A1 LEU 10 H -0.00 0.14 -0.04 -0.55 8.37 7.92 1gt1A1 LEU 10 HA -0.16 0.28 0.85 -0.75 4.35 4.57 1gt1A1 LEU 10 HB2 -0.08 -0.01 -0.09 -0.04 1.64 1.42 1gt1A1 LEU 10 HB3 -0.79 0.03 -0.02 -0.04 1.64 0.82 1gt1A1 LEU 10 HG -0.26 0.07 -0.09 -0.04 1.64 1.32 1gt1A1 LEU 10 HD13 -0.03 0.00 -0.37 -0.04 0.93 0.50 1gt1A1 LEU 10 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.65 1gt1A1 SER 11 H 0.03 0.02 0.02 -0.55 8.46 7.98 1gt1A1 SER 11 HA 0.15 0.21 0.39 -0.75 4.49 4.48 1gt1A1 SER 11 HB2 0.07 -0.14 0.17 -0.04 3.95 4.01 1gt1A1 SER 11 HB3 0.04 -0.01 0.10 -0.04 3.93 4.02 1gt1A1 GLU 12 H 0.02 0.06 -0.31 -0.55 8.60 7.83 1gt1A1 GLU 12 HA 0.06 0.13 0.45 -0.75 4.29 4.18 1gt1A1 GLU 12 HB2 0.02 0.01 -0.02 -0.04 2.09 2.06 1gt1A1 GLU 12 HB3 0.03 0.05 0.09 -0.04 1.99 2.12 1gt1A1 GLU 12 HG2 0.02 -0.09 -0.01 -0.04 2.34 2.23 1gt1A1 GLU 12 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1gt1A1 LEU 13 H 0.01 0.43 -0.41 -0.55 8.37 7.85 1gt1A1 LEU 13 HA 0.17 0.11 0.49 -0.75 4.35 4.37 1gt1A1 LEU 13 HB2 -0.37 0.07 0.00 -0.04 1.64 1.30 1gt1A1 LEU 13 HB3 0.31 0.01 0.02 -0.04 1.64 1.92 1gt1A1 LEU 13 HG -0.08 -0.11 -0.06 -0.04 1.64 1.35 1gt1A1 LEU 13 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.55 1gt1A1 LEU 13 HD23 0.09 0.03 -0.16 -0.04 0.89 0.81 1gt1A1 SER 14 H 0.24 0.26 -0.33 -0.55 8.46 8.07 1gt1A1 SER 14 HA 0.43 0.07 0.42 -0.75 4.49 4.65 1gt1A1 SER 14 HB2 0.16 0.03 0.14 -0.04 3.95 4.23 1gt1A1 SER 14 HB3 0.16 -0.02 0.23 -0.04 3.93 4.25 1gt1A1 GLY 15 H 0.28 0.54 0.43 -0.55 8.43 9.14 1gt1A1 GLY 15 HA2 0.11 -0.07 0.34 -0.51 4.01 3.88 1gt1A1 GLY 15 HA3 0.11 0.24 0.85 -0.51 4.01 4.70 1gt1A1 PRO 16 HA 0.16 0.27 0.90 -0.51 4.44 5.26 1gt1A1 PRO 16 HB2 0.02 0.03 0.13 -0.04 2.28 2.41 1gt1A1 PRO 16 HB3 0.03 0.01 0.19 -0.04 2.02 2.21 1gt1A1 PRO 16 HG2 -0.07 0.16 0.33 -0.04 2.03 2.41 1gt1A1 PRO 16 HG3 -0.02 -0.05 0.17 -0.04 2.03 2.08 1gt1A1 PRO 16 HD2 -0.01 0.15 0.33 -0.04 3.68 4.11 1gt1A1 PRO 16 HD3 0.03 0.04 0.23 -0.04 3.65 3.90 1gt1A1 TRP 17 H 0.37 0.40 0.04 -0.55 7.97 8.24 1gt1A1 TRP 17 HA 0.12 0.19 0.92 -0.75 4.62 5.10 1gt1A1 TRP 17 HB2 0.20 -0.11 -0.19 -0.04 3.23 3.09 1gt1A1 TRP 17 HB3 0.23 -0.03 -0.18 -0.04 3.23 3.21 1gt1A1 TRP 17 HD1 0.09 0.18 -0.29 -0.04 7.22 7.16 1gt1A1 TRP 17 HE1 0.17 0.51 -0.08 -0.04 10.20 10.76 1gt1A1 TRP 17 HE3 0.20 -0.04 -0.56 -0.04 7.59 7.14 1gt1A1 TRP 17 HZ2 0.05 0.04 -0.12 -0.04 7.44 7.38 1gt1A1 TRP 17 HZ3 0.12 -0.05 -0.42 -0.04 7.13 6.74 1gt1A1 TRP 17 HH2 0.00 0.08 -0.34 -0.04 7.19 6.89 1gt1A1 ARG 18 H 0.35 0.70 0.31 -0.55 8.46 9.27 1gt1A1 ARG 18 HA 0.33 0.31 0.91 -0.75 4.34 5.14 1gt1A1 ARG 18 HB2 0.11 -0.05 0.01 -0.04 1.90 1.93 1gt1A1 ARG 18 HB3 0.14 0.06 0.06 -0.04 1.80 2.00 1gt1A1 ARG 18 HG2 0.10 -0.07 -0.43 -0.04 1.67 1.23 1gt1A1 ARG 18 HG3 0.06 -0.05 -0.08 -0.04 1.67 1.55 1gt1A1 ARG 18 HD2 0.12 -0.06 0.07 -0.04 3.22 3.31 1gt1A1 ARG 18 HD3 0.18 0.37 0.15 -0.04 3.22 3.87 1gt1A1 THR 19 H 0.23 0.18 0.24 -0.55 8.28 8.38 1gt1A1 THR 19 HA -0.05 0.07 0.74 -0.75 4.39 4.39 1gt1A1 THR 19 HB -0.06 0.02 0.17 -0.04 4.32 4.41 1gt1A1 THR 19 HG23 -0.32 0.01 -0.16 -0.04 1.22 0.71 1gt1A1 VAL 20 H -0.32 0.56 0.47 -0.55 8.24 8.41 1gt1A1 VAL 20 HA -0.18 0.18 0.92 -0.75 4.13 4.30 1gt1A1 VAL 20 HB -0.11 -0.03 0.15 -0.04 2.12 2.09 1gt1A1 VAL 20 HG13 -0.31 -0.01 -0.09 -0.04 0.97 0.52 1gt1A1 VAL 20 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 1gt1A1 TYR 21 H -0.20 0.29 0.40 -0.55 8.29 8.23 1gt1A1 TYR 21 HA -0.13 0.26 0.94 -0.75 4.56 4.88 1gt1A1 TYR 21 HB2 -0.14 -0.10 0.07 -0.04 3.06 2.85 1gt1A1 TYR 21 HB3 -0.11 0.02 -0.07 -0.04 2.98 2.78 1gt1A1 TYR 21 HD2 -0.07 -0.02 -0.01 -0.04 7.15 7.02 1gt1A1 TYR 21 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 1gt1A1 ILE 22 H 0.03 0.32 0.18 -0.55 8.25 8.23 1gt1A1 ILE 22 HA -0.10 0.27 0.96 -0.75 4.18 4.56 1gt1A1 ILE 22 HB -0.05 -0.02 0.11 -0.04 1.89 1.89 1gt1A1 ILE 22 HG12 -0.18 -0.00 0.15 -0.04 1.49 1.41 1gt1A1 ILE 22 HG13 -0.23 -0.10 -0.36 -0.04 1.21 0.49 1gt1A1 ILE 22 HG23 0.00 0.03 -0.06 -0.04 0.93 0.86 1gt1A1 ILE 22 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1gt1A1 GLY 23 H -0.04 0.60 0.36 -0.55 8.43 8.80 1gt1A1 GLY 23 HA2 -0.02 0.19 0.92 -0.51 4.01 4.59 1gt1A1 GLY 23 HA3 -0.04 -0.01 0.33 -0.51 4.01 3.78 1gt1A1 SER 24 H -0.02 0.26 0.16 -0.55 8.46 8.31 1gt1A1 SER 24 HA -0.04 0.32 0.91 -0.75 4.49 4.94 1gt1A1 SER 24 HB2 -0.03 0.11 -0.30 -0.04 3.95 3.68 1gt1A1 SER 24 HB3 -0.01 -0.02 -0.19 -0.04 3.93 3.67 1gt1A1 THR 25 H -0.03 0.44 0.30 -0.55 8.28 8.45 1gt1A1 THR 25 HA -0.02 0.12 0.59 -0.75 4.39 4.34 1gt1A1 THR 25 HB -0.01 0.04 0.16 -0.04 4.32 4.47 1gt1A1 THR 25 HG23 -0.01 0.04 0.09 -0.04 1.22 1.30 1gt1A1 ASN 26 H -0.02 0.08 -0.18 -0.55 8.53 7.87 1gt1A1 ASN 26 HA -0.00 0.26 0.85 -0.75 4.76 5.12 1gt1A1 ASN 26 HB2 -0.01 0.10 0.01 -0.04 2.88 2.94 1gt1A1 ASN 26 HB3 -0.01 -0.05 0.16 -0.04 2.79 2.85 1gt1A1 ASN 26 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1gt1A1 ASN 26 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 1gt1A1 PRO 27 HA 0.01 0.08 0.34 -0.51 4.44 4.36 1gt1A1 PRO 27 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1gt1A1 PRO 27 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1gt1A1 PRO 27 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1gt1A1 PRO 27 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 1gt1A1 PRO 27 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1gt1A1 PRO 27 HD3 -0.00 0.26 0.02 -0.04 3.65 3.89 1gt1A1 GLU 28 H 0.02 0.11 -0.32 -0.55 8.60 7.87 1gt1A1 GLU 28 HA 0.03 0.09 0.34 -0.75 4.29 3.99 1gt1A1 GLU 28 HB2 0.02 0.01 0.06 -0.04 2.09 2.13 1gt1A1 GLU 28 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1gt1A1 GLU 28 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1gt1A1 GLU 28 HG3 0.03 0.04 -0.16 -0.04 2.34 2.21 1gt1A1 LYS 29 H 0.04 0.26 -0.28 -0.55 8.42 7.87 1gt1A1 LYS 29 HA 0.11 0.06 0.36 -0.75 4.32 4.09 1gt1A1 LYS 29 HB2 0.03 0.12 0.00 -0.04 1.87 1.98 1gt1A1 LYS 29 HB3 0.18 -0.03 -0.01 -0.04 1.79 1.89 1gt1A1 LYS 29 HG2 0.03 -0.07 0.01 -0.04 1.46 1.40 1gt1A1 LYS 29 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1gt1A1 LYS 29 HD2 0.20 0.03 -0.01 -0.04 1.69 1.87 1gt1A1 LYS 29 HD3 0.10 0.01 -0.04 -0.04 1.68 1.71 1gt1A1 LYS 29 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.92 1gt1A1 LYS 29 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 1gt1A1 ILE 30 H 0.05 0.30 -0.40 -0.55 8.25 7.65 1gt1A1 ILE 30 HA 0.10 0.15 0.83 -0.75 4.18 4.51 1gt1A1 ILE 30 HB 0.04 0.02 -0.01 -0.04 1.89 1.90 1gt1A1 ILE 30 HG12 0.03 -0.06 -0.07 -0.04 1.49 1.35 1gt1A1 ILE 30 HG13 0.03 0.07 -0.20 -0.04 1.21 1.07 1gt1A1 ILE 30 HG23 0.08 -0.00 -0.38 -0.04 0.93 0.58 1gt1A1 ILE 30 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1gt1A1 GLN 31 H 0.04 0.22 -0.08 -0.55 8.47 8.11 1gt1A1 GLN 31 HA 0.04 0.04 0.49 -0.75 4.36 4.17 1gt1A1 GLN 31 HB2 0.03 0.08 0.05 -0.04 2.15 2.26 1gt1A1 GLN 31 HB3 0.03 -0.04 0.09 -0.04 2.02 2.05 1gt1A1 GLN 31 HG2 0.02 -0.04 0.01 -0.04 2.40 2.36 1gt1A1 GLN 31 HG3 0.03 0.29 -0.01 -0.04 2.39 2.65 1gt1A1 GLN 31 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1gt1A1 GLN 31 HE22 0.02 0.01 -0.08 -0.04 7.69 7.59 1gt1A1 GLU 32 H 0.04 0.07 0.15 -0.55 8.60 8.31 1gt1A1 GLU 32 HA 0.04 0.03 0.42 -0.75 4.29 4.02 1gt1A1 GLU 32 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 1gt1A1 GLU 32 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1gt1A1 GLU 32 HG2 0.08 0.06 0.08 -0.04 2.34 2.52 1gt1A1 GLU 32 HG3 0.05 -0.03 0.14 -0.04 2.34 2.47 1gt1A1 ASN 33 H -0.02 0.14 0.23 -0.55 8.53 8.33 1gt1A1 ASN 33 HA -0.07 0.08 0.36 -0.75 4.76 4.37 1gt1A1 ASN 33 HB2 -0.04 -0.11 -0.19 -0.04 2.88 2.50 1gt1A1 ASN 33 HB3 -0.01 0.23 0.32 -0.04 2.79 3.29 1gt1A1 ASN 33 HD21 -0.03 -0.05 0.08 -0.04 7.03 6.99 1gt1A1 ASN 33 HD22 -0.02 0.06 0.03 -0.04 7.74 7.77 1gt1A1 GLY 34 H 0.03 0.43 -0.12 -0.55 8.43 8.22 1gt1A1 GLY 34 HA2 0.04 0.05 0.51 -0.51 4.01 4.10 1gt1A1 GLY 34 HA3 0.06 0.10 0.06 -0.51 4.01 3.72 1gt1A1 PRO 35 HA -0.01 0.09 0.38 -0.51 4.44 4.38 1gt1A1 PRO 35 HB2 -0.34 0.01 -0.03 -0.04 2.28 1.88 1gt1A1 PRO 35 HB3 -0.11 -0.01 0.09 -0.04 2.02 1.94 1gt1A1 PRO 35 HG2 0.29 0.02 0.07 -0.04 2.03 2.38 1gt1A1 PRO 35 HG3 0.07 -0.02 0.07 -0.04 2.03 2.11 1gt1A1 PRO 35 HD2 0.10 0.10 0.27 -0.04 3.68 4.10 1gt1A1 PRO 35 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1gt1A1 PHE 36 H 0.25 0.60 -0.15 -0.55 8.34 8.48 1gt1A1 PHE 36 HA 0.12 0.22 0.90 -0.75 4.62 5.11 1gt1A1 PHE 36 HB2 0.04 0.04 -0.13 -0.04 3.15 3.05 1gt1A1 PHE 36 HB3 0.02 -0.05 0.06 -0.04 3.06 3.06 1gt1A1 PHE 36 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.13 1gt1A1 PHE 36 HE2 0.03 -0.00 -0.15 -0.04 7.38 7.22 1gt1A1 PHE 36 HZ 0.09 0.12 -0.18 -0.04 7.32 7.30 1gt1A1 ARG 37 H 0.11 0.42 -0.43 -0.55 8.46 8.00 1gt1A1 ARG 37 HA 0.03 0.09 0.57 -0.75 4.34 4.28 1gt1A1 ARG 37 HB2 0.07 0.12 -0.03 -0.04 1.90 2.02 1gt1A1 ARG 37 HB3 0.09 0.05 0.16 -0.04 1.80 2.06 1gt1A1 ARG 37 HG2 0.19 -0.07 0.06 -0.04 1.67 1.81 1gt1A1 ARG 37 HG3 0.03 0.04 -0.00 -0.04 1.67 1.70 1gt1A1 ARG 37 HD2 0.08 -0.17 -0.02 -0.04 3.22 3.06 1gt1A1 ARG 37 HD3 0.18 -0.07 -0.01 -0.04 3.22 3.28 1gt1A1 THR 38 H 0.04 0.44 -0.41 -0.55 8.28 7.81 1gt1A1 THR 38 HA 0.26 0.27 0.72 -0.75 4.39 4.89 1gt1A1 THR 38 HB -0.26 -0.05 -0.24 -0.04 4.32 3.73 1gt1A1 THR 38 HG23 -0.23 -0.04 -0.26 -0.04 1.22 0.65 1gt1A1 TYR 39 H 0.59 0.68 0.32 -0.55 8.29 9.33 1gt1A1 TYR 39 HA 0.26 0.06 0.80 -0.75 4.56 4.93 1gt1A1 TYR 39 HB2 0.30 -0.01 0.28 -0.04 3.06 3.59 1gt1A1 TYR 39 HB3 0.18 0.08 0.12 -0.04 2.98 3.32 1gt1A1 TYR 39 HD2 0.29 0.08 0.07 -0.04 7.15 7.54 1gt1A1 TYR 39 HE2 0.22 -0.01 -0.02 -0.04 6.85 7.00 1gt1A1 PHE 40 H 0.55 0.08 0.15 -0.55 8.34 8.57 1gt1A1 PHE 40 HA 0.30 0.03 0.53 -0.75 4.62 4.72 1gt1A1 PHE 40 HB2 0.33 -0.14 -0.11 -0.04 3.15 3.19 1gt1A1 PHE 40 HB3 0.23 0.09 -0.25 -0.04 3.06 3.09 1gt1A1 PHE 40 HD2 -0.06 -0.02 -0.28 -0.04 7.28 6.87 1gt1A1 PHE 40 HE2 -0.53 -0.00 -0.18 -0.04 7.38 6.62 1gt1A1 PHE 40 HZ -0.46 -0.02 -0.18 -0.04 7.32 6.62 1gt1A1 ARG 41 H 0.22 0.38 0.48 -0.55 8.46 8.99 1gt1A1 ARG 41 HA 0.18 0.25 1.08 -0.75 4.34 5.10 1gt1A1 ARG 41 HB2 0.14 -0.01 0.07 -0.04 1.90 2.05 1gt1A1 ARG 41 HB3 0.07 -0.02 0.05 -0.04 1.80 1.86 1gt1A1 ARG 41 HG2 0.08 0.11 -0.07 -0.04 1.67 1.76 1gt1A1 ARG 41 HG3 0.17 -0.05 -0.15 -0.04 1.67 1.60 1gt1A1 ARG 41 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.19 1gt1A1 ARG 41 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.14 1gt1A1 GLU 42 H 0.16 0.39 0.44 -0.55 8.60 9.05 1gt1A1 GLU 42 HA 0.25 0.19 0.98 -0.75 4.29 4.96 1gt1A1 GLU 42 HB2 0.03 0.06 -0.26 -0.04 2.09 1.88 1gt1A1 GLU 42 HB3 0.05 -0.08 -0.01 -0.04 1.99 1.91 1gt1A1 GLU 42 HG2 -0.05 -0.08 -0.16 -0.04 2.34 2.01 1gt1A1 GLU 42 HG3 0.12 0.10 -0.01 -0.04 2.34 2.51 1gt1A1 LEU 43 H 0.25 0.67 0.36 -0.55 8.37 9.11 1gt1A1 LEU 43 HA -0.32 0.35 1.00 -0.75 4.35 4.62 1gt1A1 LEU 43 HB2 -0.43 0.07 0.01 -0.04 1.64 1.25 1gt1A1 LEU 43 HB3 -0.90 -0.04 -0.07 -0.04 1.64 0.59 1gt1A1 LEU 43 HG -0.24 -0.05 -0.31 -0.04 1.64 0.99 1gt1A1 LEU 43 HD13 -1.31 0.00 -0.19 -0.04 0.93 -0.60 1gt1A1 LEU 43 HD23 -0.78 0.02 -0.05 -0.04 0.89 0.05 1gt1A1 VAL 44 H -0.35 0.49 0.26 -0.55 8.24 8.08 1gt1A1 VAL 44 HA 0.04 0.13 0.97 -0.75 4.13 4.51 1gt1A1 VAL 44 HB 0.02 -0.07 0.12 -0.04 2.12 2.16 1gt1A1 VAL 44 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 1gt1A1 VAL 44 HG23 0.09 0.02 -0.20 -0.04 0.95 0.81 1gt1A1 PHE 45 H 0.24 0.24 0.13 -0.55 8.34 8.40 1gt1A1 PHE 45 HA -0.03 0.27 0.93 -0.75 4.62 5.04 1gt1A1 PHE 45 HB2 0.01 0.05 -0.17 -0.04 3.15 3.00 1gt1A1 PHE 45 HB3 0.01 -0.09 -0.24 -0.04 3.06 2.70 1gt1A1 PHE 45 HD2 -0.03 0.01 -0.23 -0.04 7.28 6.99 1gt1A1 PHE 45 HE2 -0.28 0.08 -0.24 -0.04 7.38 6.90 1gt1A1 PHE 45 HZ -0.52 0.01 -0.18 -0.04 7.32 6.59 1gt1A1 ASP 46 H 0.12 0.72 0.21 -0.55 8.40 8.91 1gt1A1 ASP 46 HA 0.09 0.16 0.94 -0.75 4.63 5.07 1gt1A1 ASP 46 HB2 0.06 0.12 -0.08 -0.04 2.71 2.77 1gt1A1 ASP 46 HB3 0.06 -0.05 0.18 -0.04 2.70 2.86 1gt1A1 ASP 47 H 0.08 0.21 0.12 -0.55 8.40 8.26 1gt1A1 ASP 47 HA 0.08 0.14 0.50 -0.75 4.63 4.60 1gt1A1 ASP 47 HB2 0.05 -0.00 0.14 -0.04 2.71 2.86 1gt1A1 ASP 47 HB3 0.04 0.25 0.19 -0.04 2.70 3.14 1gt1A1 GLU 48 H 0.05 -0.01 -0.16 -0.55 8.60 7.93 1gt1A1 GLU 48 HA 0.03 0.21 0.63 -0.75 4.29 4.40 1gt1A1 GLU 48 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 1gt1A1 GLU 48 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 1gt1A1 GLU 48 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1gt1A1 GLU 48 HG3 0.03 -0.10 -0.02 -0.04 2.34 2.20 1gt1A1 LYS 49 H 0.04 -0.03 -0.09 -0.55 8.42 7.79 1gt1A1 LYS 49 HA 0.02 0.21 0.68 -0.75 4.32 4.48 1gt1A1 LYS 49 HB2 0.04 -0.06 0.02 -0.04 1.87 1.83 1gt1A1 LYS 49 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 1gt1A1 LYS 49 HG2 0.03 -0.12 -0.03 -0.04 1.46 1.30 1gt1A1 LYS 49 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1gt1A1 LYS 49 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1gt1A1 LYS 49 HD3 0.02 0.09 -0.23 -0.04 1.68 1.52 1gt1A1 LYS 49 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.84 1gt1A1 LYS 49 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1gt1A1 GLY 50 H 0.06 0.09 -0.25 -0.55 8.43 7.78 1gt1A1 GLY 50 HA2 0.08 0.02 0.31 -0.51 4.01 3.91 1gt1A1 GLY 50 HA3 0.02 0.09 0.42 -0.51 4.01 4.04 1gt1A1 THR 51 H 0.10 0.16 0.14 -0.55 8.28 8.13 1gt1A1 THR 51 HA 0.17 0.30 1.14 -0.75 4.39 5.25 1gt1A1 THR 51 HB 0.05 0.07 0.11 -0.04 4.32 4.51 1gt1A1 THR 51 HG23 0.05 0.01 -0.23 -0.04 1.22 1.01 1gt1A1 VAL 52 H 0.06 0.57 0.31 -0.55 8.24 8.63 1gt1A1 VAL 52 HA -0.32 0.25 0.94 -0.75 4.13 4.25 1gt1A1 VAL 52 HB -0.20 -0.05 -0.00 -0.04 2.12 1.82 1gt1A1 VAL 52 HG13 -1.30 0.01 -0.25 -0.04 0.97 -0.62 1gt1A1 VAL 52 HG23 -0.17 -0.01 -0.30 -0.04 0.95 0.43 1gt1A1 ASP 53 H -0.29 0.60 0.33 -0.55 8.40 8.49 1gt1A1 ASP 53 HA -0.10 0.24 1.10 -0.75 4.63 5.12 1gt1A1 ASP 53 HB2 0.03 -0.06 0.15 -0.04 2.71 2.79 1gt1A1 ASP 53 HB3 0.01 0.06 -0.03 -0.04 2.70 2.69 1gt1A1 PHE 54 H -0.03 0.85 0.40 -0.55 8.34 9.00 1gt1A1 PHE 54 HA -0.33 0.19 0.92 -0.75 4.62 4.65 1gt1A1 PHE 54 HB2 -0.20 -0.05 0.13 -0.04 3.15 2.98 1gt1A1 PHE 54 HB3 -0.28 0.01 -0.11 -0.04 3.06 2.65 1gt1A1 PHE 54 HD2 -0.56 0.09 -0.15 -0.04 7.28 6.62 1gt1A1 PHE 54 HE2 -0.19 -0.02 -0.20 -0.04 7.38 6.93 1gt1A1 PHE 54 HZ -0.89 -0.02 -0.22 -0.04 7.32 6.14 1gt1A1 TYR 55 H 0.01 0.58 0.34 -0.55 8.29 8.67 1gt1A1 TYR 55 HA -0.08 0.39 1.11 -0.75 4.56 5.22 1gt1A1 TYR 55 HB2 -0.02 -0.08 0.24 -0.04 3.06 3.16 1gt1A1 TYR 55 HB3 -0.03 0.03 0.06 -0.04 2.98 3.00 1gt1A1 TYR 55 HD2 -0.07 0.07 -0.18 -0.04 7.15 6.92 1gt1A1 TYR 55 HE2 -0.29 -0.03 -0.13 -0.04 6.85 6.36 1gt1A1 PHE 56 H -0.38 0.63 0.32 -0.55 8.34 8.34 1gt1A1 PHE 56 HA 0.09 0.17 0.79 -0.75 4.62 4.92 1gt1A1 PHE 56 HB2 0.16 0.07 -0.27 -0.04 3.15 3.06 1gt1A1 PHE 56 HB3 -0.30 -0.07 -0.27 -0.04 3.06 2.38 1gt1A1 PHE 56 HD2 -0.19 -0.01 -0.47 -0.04 7.28 6.57 1gt1A1 PHE 56 HE2 -0.41 0.01 -0.24 -0.04 7.38 6.71 1gt1A1 PHE 56 HZ -1.43 -0.01 -0.20 -0.04 7.32 5.64 1gt1A1 SER 57 H 0.48 0.64 0.30 -0.55 8.46 9.34 1gt1A1 SER 57 HA 0.27 0.33 1.20 -0.75 4.49 5.54 1gt1A1 SER 57 HB2 0.38 -0.01 0.14 -0.04 3.95 4.42 1gt1A1 SER 57 HB3 0.51 -0.01 0.04 -0.04 3.93 4.43 1gt1A1 VAL 58 H 0.35 0.63 0.38 -0.55 8.24 9.04 1gt1A1 VAL 58 HA 0.36 0.23 0.86 -0.75 4.13 4.83 1gt1A1 VAL 58 HB 0.19 -0.06 -0.09 -0.04 2.12 2.11 1gt1A1 VAL 58 HG13 0.11 0.07 -0.14 -0.04 0.97 0.97 1gt1A1 VAL 58 HG23 0.47 0.00 -0.40 -0.04 0.95 0.98 1gt1A1 LYS 59 H -0.25 0.23 0.15 -0.55 8.42 8.00 1gt1A1 LYS 59 HA -0.74 0.22 0.83 -0.75 4.32 3.88 1gt1A1 LYS 59 HB2 -2.04 0.03 0.01 -0.04 1.87 -0.17 1gt1A1 LYS 59 HB3 -0.57 -0.07 0.11 -0.04 1.79 1.22 1gt1A1 LYS 59 HG2 -0.53 -0.14 -0.26 -0.04 1.46 0.49 1gt1A1 LYS 59 HG3 -1.39 0.04 -0.32 -0.04 1.46 -0.25 1gt1A1 LYS 59 HD2 -0.57 0.06 -0.08 -0.04 1.69 1.06 1gt1A1 LYS 59 HD3 -0.31 -0.07 -0.07 -0.04 1.68 1.19 1gt1A1 LYS 59 HE2 -0.21 -0.12 -0.12 -0.04 2.99 2.49 1gt1A1 LYS 59 HE3 -0.27 0.10 -0.19 -0.04 2.99 2.58 1gt1A1 ARG 60 H -0.24 0.89 0.27 -0.55 8.46 8.84 1gt1A1 ARG 60 HA -0.11 0.15 0.90 -0.75 4.34 4.54 1gt1A1 ARG 60 HB2 -0.06 0.03 0.07 -0.04 1.90 1.90 1gt1A1 ARG 60 HB3 -0.05 -0.01 -0.03 -0.04 1.80 1.67 1gt1A1 ARG 60 HG2 -0.03 -0.03 -0.57 -0.04 1.67 1.00 1gt1A1 ARG 60 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.44 1gt1A1 ARG 60 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.05 1gt1A1 ARG 60 HD3 -0.04 0.31 -0.21 -0.04 3.22 3.23 1gt1A1 ASP 61 H -0.08 0.21 0.12 -0.55 8.40 8.10 1gt1A1 ASP 61 HA -0.05 0.03 0.34 -0.75 4.63 4.19 1gt1A1 ASP 61 HB2 -0.05 0.20 -0.02 -0.04 2.71 2.80 1gt1A1 ASP 61 HB3 -0.03 0.01 0.19 -0.04 2.70 2.82 1gt1A1 GLY 62 H -0.13 0.04 -0.21 -0.55 8.43 7.58 1gt1A1 GLY 62 HA2 -0.12 -0.02 0.22 -0.51 4.01 3.58 1gt1A1 GLY 62 HA3 -0.06 0.10 0.42 -0.51 4.01 3.95 1gt1A1 LYS 63 H -0.17 0.26 -0.49 -0.55 8.42 7.46 1gt1A1 LYS 63 HA -0.06 0.15 0.90 -0.75 4.32 4.55 1gt1A1 LYS 63 HB2 -0.04 0.08 0.02 -0.04 1.87 1.88 1gt1A1 LYS 63 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 1gt1A1 LYS 63 HG2 -0.04 0.12 -0.40 -0.04 1.46 1.11 1gt1A1 LYS 63 HG3 -0.02 -0.05 -0.06 -0.04 1.46 1.30 1gt1A1 LYS 63 HD2 -0.01 0.18 0.09 -0.04 1.69 1.91 1gt1A1 LYS 63 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 1gt1A1 LYS 63 HE2 0.03 0.00 0.05 -0.04 2.99 3.02 1gt1A1 LYS 63 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1gt1A1 TRP 64 H 0.17 0.16 0.14 -0.55 7.97 7.89 1gt1A1 TRP 64 HA 0.02 0.11 0.76 -0.75 4.62 4.76 1gt1A1 TRP 64 HB2 -0.04 -0.01 0.13 -0.04 3.23 3.27 1gt1A1 TRP 64 HB3 0.06 0.05 -0.07 -0.04 3.23 3.23 1gt1A1 TRP 64 HD1 -0.44 0.00 -0.01 -0.04 7.22 6.73 1gt1A1 TRP 64 HE1 -0.29 0.14 -0.06 -0.04 10.20 9.95 1gt1A1 TRP 64 HE3 0.11 0.04 -0.19 -0.04 7.59 7.52 1gt1A1 TRP 64 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.33 1gt1A1 TRP 64 HZ3 0.16 0.08 -0.24 -0.04 7.13 7.09 1gt1A1 TRP 64 HH2 -0.16 0.01 -0.04 -0.04 7.19 6.96 1gt1A1 LYS 65 H 0.23 0.66 0.41 -0.55 8.42 9.16 1gt1A1 LYS 65 HA 0.12 0.15 0.99 -0.75 4.32 4.83 1gt1A1 LYS 65 HB2 0.06 0.09 0.11 -0.04 1.87 2.10 1gt1A1 LYS 65 HB3 0.06 -0.01 -0.12 -0.04 1.79 1.68 1gt1A1 LYS 65 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 1gt1A1 LYS 65 HG3 0.04 0.00 0.02 -0.04 1.46 1.48 1gt1A1 LYS 65 HD2 0.05 0.18 -0.67 -0.04 1.69 1.21 1gt1A1 LYS 65 HD3 -0.00 0.06 -0.24 -0.04 1.68 1.46 1gt1A1 LYS 65 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.85 1gt1A1 LYS 65 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1gt1A1 ASN 66 H 0.08 0.19 0.18 -0.55 8.53 8.43 1gt1A1 ASN 66 HA 0.08 0.22 0.91 -0.75 4.76 5.21 1gt1A1 ASN 66 HB2 0.05 -0.05 0.15 -0.04 2.88 3.00 1gt1A1 ASN 66 HB3 0.06 0.03 0.00 -0.04 2.79 2.83 1gt1A1 ASN 66 HD21 0.07 0.05 -0.03 -0.04 7.03 7.08 1gt1A1 ASN 66 HD22 0.06 -0.03 0.01 -0.04 7.74 7.73 1gt1A1 VAL 67 H -0.27 0.95 0.41 -0.55 8.24 8.78 1gt1A1 VAL 67 HA -0.17 0.17 1.05 -0.75 4.13 4.43 1gt1A1 VAL 67 HB -1.56 -0.02 -0.07 -0.04 2.12 0.43 1gt1A1 VAL 67 HG13 -0.35 -0.01 -0.18 -0.04 0.97 0.39 1gt1A1 VAL 67 HG23 -0.08 0.02 -0.28 -0.04 0.95 0.56 1gt1A1 HIS 68 H -0.14 0.23 0.17 -0.55 8.41 8.13 1gt1A1 HIS 68 HA -0.50 0.43 1.09 -0.75 4.63 4.90 1gt1A1 HIS 68 HB2 -0.11 0.02 -0.03 -0.04 3.26 3.10 1gt1A1 HIS 68 HB3 -0.12 -0.04 0.14 -0.04 3.20 3.14 1gt1A1 HIS 68 HD2 -1.31 0.23 -0.02 -0.04 6.97 5.81 1gt1A1 HIS 68 HE1 -0.04 -0.03 -0.10 -0.04 7.75 7.54 1gt1A1 VAL 69 H -0.33 0.61 0.30 -0.55 8.24 8.27 1gt1A1 VAL 69 HA -0.30 0.18 0.99 -0.75 4.13 4.25 1gt1A1 VAL 69 HB -0.12 -0.05 0.01 -0.04 2.12 1.91 1gt1A1 VAL 69 HG13 -0.08 0.02 -0.22 -0.04 0.97 0.64 1gt1A1 VAL 69 HG23 -0.18 0.01 -0.22 -0.04 0.95 0.52 1gt1A1 LYS 70 H -0.19 0.21 0.20 -0.55 8.42 8.09 1gt1A1 LYS 70 HA -0.06 0.22 1.11 -0.75 4.32 4.83 1gt1A1 LYS 70 HB2 -0.15 -0.02 0.01 -0.04 1.87 1.67 1gt1A1 LYS 70 HB3 -0.08 -0.02 0.15 -0.04 1.79 1.80 1gt1A1 LYS 70 HG2 0.02 0.06 -0.32 -0.04 1.46 1.18 1gt1A1 LYS 70 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.34 1gt1A1 LYS 70 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1gt1A1 LYS 70 HD3 0.02 0.01 -0.09 -0.04 1.68 1.58 1gt1A1 LYS 70 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 1gt1A1 LYS 70 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.94 1gt1A1 ALA 71 H 0.12 0.70 0.38 -0.55 8.40 9.05 1gt1A1 ALA 71 HA 0.14 0.30 1.04 -0.75 4.34 5.06 1gt1A1 ALA 71 HB3 0.41 -0.03 -0.09 -0.04 1.41 1.66 1gt1A1 THR 72 H 0.10 0.54 0.38 -0.55 8.28 8.74 1gt1A1 THR 72 HA 0.09 0.22 1.13 -0.75 4.39 5.07 1gt1A1 THR 72 HB 0.01 -0.06 0.15 -0.04 4.32 4.38 1gt1A1 THR 72 HG23 -0.01 0.07 0.02 -0.04 1.22 1.26 1gt1A1 LYS 73 H -0.05 0.70 0.38 -0.55 8.42 8.89 1gt1A1 LYS 73 HA -0.74 0.12 0.62 -0.75 4.32 3.57 1gt1A1 LYS 73 HB2 -0.55 -0.06 0.04 -0.04 1.87 1.27 1gt1A1 LYS 73 HB3 -0.20 0.02 0.17 -0.04 1.79 1.74 1gt1A1 LYS 73 HG2 -0.31 0.15 -0.11 -0.04 1.46 1.14 1gt1A1 LYS 73 HG3 -0.76 0.03 -0.08 -0.04 1.46 0.61 1gt1A1 LYS 73 HD2 -0.13 -0.07 -0.05 -0.04 1.69 1.40 1gt1A1 LYS 73 HD3 -0.11 -0.03 -0.03 -0.04 1.68 1.47 1gt1A1 LYS 73 HE2 -0.12 0.07 -0.03 -0.04 2.99 2.87 1gt1A1 LYS 73 HE3 -0.12 0.02 0.00 -0.04 2.99 2.85 1gt1A1 GLN 74 H -0.33 0.67 0.33 -0.55 8.47 8.59 1gt1A1 GLN 74 HA -0.11 0.24 0.93 -0.75 4.36 4.67 1gt1A1 GLN 74 HB2 -0.12 -0.18 0.07 -0.04 2.15 1.88 1gt1A1 GLN 74 HB3 -0.08 -0.08 0.15 -0.04 2.02 1.97 1gt1A1 GLN 74 HG2 -0.09 0.09 -0.12 -0.04 2.40 2.24 1gt1A1 GLN 74 HG3 -0.14 0.13 -0.14 -0.04 2.39 2.19 1gt1A1 GLN 74 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.88 1gt1A1 GLN 74 HE22 -0.05 0.01 0.00 -0.04 7.69 7.61 1gt1A1 ASP 75 H -0.06 0.18 0.17 -0.55 8.40 8.14 1gt1A1 ASP 75 HA -0.06 0.12 0.38 -0.75 4.63 4.31 1gt1A1 ASP 75 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.68 1gt1A1 ASP 75 HB3 -0.03 0.06 0.05 -0.04 2.70 2.73 1gt1A1 ASP 76 H -0.06 -0.01 -0.24 -0.55 8.40 7.54 1gt1A1 ASP 76 HA -0.03 0.11 0.36 -0.75 4.63 4.31 1gt1A1 ASP 76 HB2 -0.04 0.01 0.07 -0.04 2.71 2.71 1gt1A1 ASP 76 HB3 -0.06 -0.11 0.01 -0.04 2.70 2.50 1gt1A1 GLY 77 H -0.12 0.39 -0.41 -0.55 8.43 7.74 1gt1A1 GLY 77 HA2 -0.12 0.05 0.30 -0.51 4.01 3.74 1gt1A1 GLY 77 HA3 -0.05 0.18 0.83 -0.51 4.01 4.46 1gt1A1 THR 78 H -0.12 -0.08 -0.14 -0.55 8.28 7.38 1gt1A1 THR 78 HA -0.06 0.19 0.74 -0.75 4.39 4.51 1gt1A1 THR 78 HB -0.10 0.10 0.06 -0.04 4.32 4.35 1gt1A1 THR 78 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 1gt1A1 TYR 79 H -0.29 0.64 0.37 -0.55 8.29 8.46 1gt1A1 TYR 79 HA -0.22 0.31 0.98 -0.75 4.56 4.88 1gt1A1 TYR 79 HB2 -1.92 -0.05 -0.02 -0.04 3.06 1.03 1gt1A1 TYR 79 HB3 -0.36 -0.01 -0.18 -0.04 2.98 2.39 1gt1A1 TYR 79 HD2 -0.22 0.00 -0.27 -0.04 7.15 6.62 1gt1A1 TYR 79 HE2 0.04 0.01 -0.19 -0.04 6.85 6.66 1gt1A1 VAL 80 H -0.01 0.59 0.35 -0.55 8.24 8.61 1gt1A1 VAL 80 HA 0.02 0.38 1.23 -0.75 4.13 5.00 1gt1A1 VAL 80 HB 0.01 0.02 0.15 -0.04 2.12 2.25 1gt1A1 VAL 80 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1gt1A1 VAL 80 HG23 -0.01 0.03 0.05 -0.04 0.95 0.98 1gt1A1 ALA 81 H 0.08 0.53 0.37 -0.55 8.40 8.83 1gt1A1 ALA 81 HA 0.06 0.14 0.72 -0.75 4.34 4.50 1gt1A1 ALA 81 HB3 0.10 0.00 -0.19 -0.04 1.41 1.28 1gt1A1 ASP 82 H 0.04 0.22 0.20 -0.55 8.40 8.31 1gt1A1 ASP 82 HA 0.05 0.25 1.03 -0.75 4.63 5.21 1gt1A1 ASP 82 HB2 0.02 -0.01 0.22 -0.04 2.71 2.90 1gt1A1 ASP 82 HB3 0.02 -0.01 0.05 -0.04 2.70 2.71 1gt1A1 TYR 83 H 0.09 0.64 0.04 -0.55 8.29 8.51 1gt1A1 TYR 83 HA -0.04 0.01 0.44 -0.75 4.56 4.22 1gt1A1 TYR 83 HB2 -0.04 0.12 -0.15 -0.04 3.06 2.95 1gt1A1 TYR 83 HB3 -0.02 -0.02 -0.21 -0.04 2.98 2.69 1gt1A1 TYR 83 HD2 -0.20 -0.01 -0.13 -0.04 7.15 6.77 1gt1A1 TYR 83 HE2 -0.54 0.04 -0.16 -0.04 6.85 6.15 1gt1A1 GLU 84 H -0.37 0.14 0.08 -0.55 8.60 7.91 1gt1A1 GLU 84 HA -0.26 -0.01 0.32 -0.75 4.29 3.59 1gt1A1 GLU 84 HB2 -0.65 0.18 -0.26 -0.04 2.09 1.32 1gt1A1 GLU 84 HB3 -0.22 -0.05 0.18 -0.04 1.99 1.86 1gt1A1 GLU 84 HG2 -1.39 -0.02 -0.11 -0.04 2.34 0.78 1gt1A1 GLU 84 HG3 -0.69 0.04 -0.06 -0.04 2.34 1.59 1gt1A1 GLY 85 H -0.07 0.03 -0.20 -0.55 8.43 7.64 1gt1A1 GLY 85 HA2 -0.03 -0.04 0.27 -0.51 4.01 3.70 1gt1A1 GLY 85 HA3 0.01 0.32 0.90 -0.51 4.01 4.72 1gt1A1 GLN 86 H 0.02 0.47 0.31 -0.55 8.47 8.73 1gt1A1 GLN 86 HA 0.04 0.15 0.94 -0.75 4.36 4.73 1gt1A1 GLN 86 HB2 0.01 -0.00 0.15 -0.04 2.15 2.26 1gt1A1 GLN 86 HB3 0.02 0.03 0.05 -0.04 2.02 2.07 1gt1A1 GLN 86 HG2 0.01 0.02 -0.03 -0.04 2.40 2.35 1gt1A1 GLN 86 HG3 0.00 -0.06 -0.07 -0.04 2.39 2.21 1gt1A1 GLN 86 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 1gt1A1 GLN 86 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.60 1gt1A1 ASN 87 H 0.07 0.42 0.38 -0.55 8.53 8.85 1gt1A1 ASN 87 HA 0.06 0.42 1.19 -0.75 4.76 5.67 1gt1A1 ASN 87 HB2 0.15 -0.06 0.01 -0.04 2.88 2.93 1gt1A1 ASN 87 HB3 0.15 -0.05 -0.09 -0.04 2.79 2.76 1gt1A1 ASN 87 HD21 0.24 0.41 -0.26 -0.04 7.03 7.38 1gt1A1 ASN 87 HD22 0.15 0.20 -0.18 -0.04 7.74 7.86 1gt1A1 VAL 88 H 0.04 0.56 0.33 -0.55 8.24 8.62 1gt1A1 VAL 88 HA -0.00 0.30 1.04 -0.75 4.13 4.72 1gt1A1 VAL 88 HB -0.02 -0.04 0.20 -0.04 2.12 2.22 1gt1A1 VAL 88 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 1gt1A1 VAL 88 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1gt1A1 PHE 89 H -0.13 0.63 0.32 -0.55 8.34 8.61 1gt1A1 PHE 89 HA -0.07 0.31 1.32 -0.75 4.62 5.43 1gt1A1 PHE 89 HB2 0.02 0.08 -0.01 -0.04 3.15 3.20 1gt1A1 PHE 89 HB3 -0.01 -0.08 -0.16 -0.04 3.06 2.77 1gt1A1 PHE 89 HD2 0.04 0.01 -0.39 -0.04 7.28 6.89 1gt1A1 PHE 89 HE2 -0.03 -0.01 -0.26 -0.04 7.38 7.04 1gt1A1 PHE 89 HZ -0.21 -0.00 -0.21 -0.04 7.32 6.86 1gt1A1 LYS 90 H 0.26 0.74 0.43 -0.55 8.42 9.28 1gt1A1 LYS 90 HA 0.16 0.16 0.97 -0.75 4.32 4.86 1gt1A1 LYS 90 HB2 0.17 -0.05 -0.01 -0.04 1.87 1.94 1gt1A1 LYS 90 HB3 0.11 0.09 -0.02 -0.04 1.79 1.94 1gt1A1 LYS 90 HG2 0.06 0.03 -0.12 -0.04 1.46 1.38 1gt1A1 LYS 90 HG3 0.02 0.02 -0.43 -0.04 1.46 1.03 1gt1A1 LYS 90 HD2 -0.01 0.09 0.13 -0.04 1.69 1.86 1gt1A1 LYS 90 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1gt1A1 LYS 90 HE2 -0.07 -0.03 -0.35 -0.04 2.99 2.50 1gt1A1 LYS 90 HE3 -0.30 0.02 -0.09 -0.04 2.99 2.57 1gt1A1 ILE 91 H 0.23 0.26 0.12 -0.55 8.25 8.31 1gt1A1 ILE 91 HA 0.19 0.10 0.78 -0.75 4.18 4.50 1gt1A1 ILE 91 HB 0.17 0.04 0.13 -0.04 1.89 2.19 1gt1A1 ILE 91 HG12 0.16 0.01 -0.12 -0.04 1.49 1.51 1gt1A1 ILE 91 HG13 0.31 -0.05 -0.13 -0.04 1.21 1.30 1gt1A1 ILE 91 HG23 0.07 0.00 -0.23 -0.04 0.93 0.73 1gt1A1 ILE 91 HD13 0.10 0.01 -0.10 -0.04 0.88 0.84 1gt1A1 VAL 92 H 0.14 0.47 0.39 -0.55 8.24 8.69 1gt1A1 VAL 92 HA 0.10 0.12 0.62 -0.75 4.13 4.21 1gt1A1 VAL 92 HB 0.10 0.02 0.02 -0.04 2.12 2.23 1gt1A1 VAL 92 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.93 1gt1A1 VAL 92 HG23 0.13 0.00 -0.07 -0.04 0.95 0.97 1gt1A1 SER 93 H 0.11 0.39 0.23 -0.55 8.46 8.65 1gt1A1 SER 93 HA 0.09 0.17 0.72 -0.75 4.49 4.71 1gt1A1 SER 93 HB2 0.14 0.07 -0.16 -0.04 3.95 3.96 1gt1A1 SER 93 HB3 0.26 -0.09 0.06 -0.04 3.93 4.12 1gt1A1 LEU 94 H 0.01 0.27 0.12 -0.55 8.37 8.23 1gt1A1 LEU 94 HA -0.23 0.28 0.94 -0.75 4.35 4.58 1gt1A1 LEU 94 HB2 -0.02 -0.02 -0.24 -0.04 1.64 1.32 1gt1A1 LEU 94 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.57 1gt1A1 LEU 94 HG -0.07 0.04 -0.18 -0.04 1.64 1.39 1gt1A1 LEU 94 HD13 -0.07 0.06 0.06 -0.04 0.93 0.94 1gt1A1 LEU 94 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.56 1gt1A1 SER 95 H -0.23 0.69 0.35 -0.55 8.46 8.73 1gt1A1 SER 95 HA -0.00 0.21 0.77 -0.75 4.49 4.71 1gt1A1 SER 95 HB2 0.07 -0.02 0.21 -0.04 3.95 4.17 1gt1A1 SER 95 HB3 0.09 0.08 -0.11 -0.04 3.93 3.95 1gt1A1 ARG 96 H 0.04 0.15 0.17 -0.55 8.46 8.27 1gt1A1 ARG 96 HA 0.05 0.15 0.41 -0.75 4.34 4.20 1gt1A1 ARG 96 HB2 0.02 -0.04 0.12 -0.04 1.90 1.95 1gt1A1 ARG 96 HB3 -0.01 0.05 0.08 -0.04 1.80 1.89 1gt1A1 ARG 96 HG2 0.02 -0.04 0.05 -0.04 1.67 1.65 1gt1A1 ARG 96 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 1gt1A1 ARG 96 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1gt1A1 ARG 96 HD3 0.03 0.07 -0.02 -0.04 3.22 3.25 1gt1A1 THR 97 H 0.07 -0.14 -0.37 -0.55 8.28 7.29 1gt1A1 THR 97 HA -0.17 0.33 1.14 -0.75 4.39 4.93 1gt1A1 THR 97 HB -0.00 0.05 0.09 -0.04 4.32 4.41 1gt1A1 THR 97 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.03 1gt1A1 HIS 98 H 0.09 -0.03 0.05 -0.55 8.41 7.97 1gt1A1 HIS 98 HA 0.37 0.37 1.09 -0.75 4.63 5.70 1gt1A1 HIS 98 HB2 0.16 0.08 0.10 -0.04 3.26 3.56 1gt1A1 HIS 98 HB3 0.10 -0.03 -0.18 -0.04 3.20 3.05 1gt1A1 HIS 98 HD2 0.12 0.04 -0.36 -0.04 6.97 6.73 1gt1A1 HIS 98 HE1 0.06 0.02 -0.16 -0.04 7.75 7.63 1gt1A1 LEU 99 H 0.45 0.59 0.36 -0.55 8.37 9.23 1gt1A1 LEU 99 HA 0.02 0.25 0.96 -0.75 4.35 4.83 1gt1A1 LEU 99 HB2 -0.15 0.06 -0.07 -0.04 1.64 1.44 1gt1A1 LEU 99 HB3 0.13 -0.03 0.02 -0.04 1.64 1.72 1gt1A1 LEU 99 HG 0.18 -0.06 -0.42 -0.04 1.64 1.31 1gt1A1 LEU 99 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 1gt1A1 LEU 99 HD23 -0.34 -0.01 -0.17 -0.04 0.89 0.33 1gt1A1 VAL 100 H 0.15 0.74 0.38 -0.55 8.24 8.96 1gt1A1 VAL 100 HA 0.16 0.37 1.18 -0.75 4.13 5.08 1gt1A1 VAL 100 HB 0.17 -0.11 0.23 -0.04 2.12 2.37 1gt1A1 VAL 100 HG13 0.08 0.01 -0.02 -0.04 0.97 0.99 1gt1A1 VAL 100 HG23 0.23 -0.01 -0.07 -0.04 0.95 1.07 1gt1A1 ALA 101 H 0.16 0.59 0.36 -0.55 8.40 8.97 1gt1A1 ALA 101 HA 0.18 0.12 1.23 -0.75 4.34 5.12 1gt1A1 ALA 101 HB3 0.15 0.00 -0.10 -0.04 1.41 1.42 1gt1A1 HIS 102 H 0.26 0.66 0.41 -0.55 8.41 9.19 1gt1A1 HIS 102 HA 0.05 0.29 1.09 -0.75 4.63 5.31 1gt1A1 HIS 102 HB2 0.06 -0.01 0.02 -0.04 3.26 3.28 1gt1A1 HIS 102 HB3 0.09 -0.03 0.20 -0.04 3.20 3.42 1gt1A1 HIS 102 HD2 0.01 0.21 0.11 -0.04 6.97 7.26 1gt1A1 HIS 102 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 1gt1A1 ASN 103 H 0.12 0.73 0.38 -0.55 8.53 9.22 1gt1A1 ASN 103 HA -0.01 0.24 1.18 -0.75 4.76 5.42 1gt1A1 ASN 103 HB2 0.02 -0.03 -0.19 -0.04 2.88 2.64 1gt1A1 ASN 103 HB3 -0.04 -0.02 0.00 -0.04 2.79 2.68 1gt1A1 ASN 103 HD21 0.03 0.04 -0.30 -0.04 7.03 6.76 1gt1A1 ASN 103 HD22 -0.22 -0.04 -0.27 -0.04 7.74 7.17 1gt1A1 ILE 104 H -0.07 0.62 0.34 -0.55 8.25 8.60 1gt1A1 ILE 104 HA -0.07 0.21 1.13 -0.75 4.18 4.69 1gt1A1 ILE 104 HB -0.06 -0.01 0.24 -0.04 1.89 2.01 1gt1A1 ILE 104 HG12 -0.05 -0.01 -0.03 -0.04 1.49 1.36 1gt1A1 ILE 104 HG13 -0.36 -0.03 -0.17 -0.04 1.21 0.60 1gt1A1 ILE 104 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1gt1A1 ILE 104 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.76 1gt1A1 ASN 105 H -0.09 0.71 0.39 -0.55 8.53 9.00 1gt1A1 ASN 105 HA 0.01 0.38 1.11 -0.75 4.76 5.50 1gt1A1 ASN 105 HB2 -0.16 -0.02 -0.10 -0.04 2.88 2.56 1gt1A1 ASN 105 HB3 -0.23 -0.06 0.09 -0.04 2.79 2.56 1gt1A1 ASN 105 HD21 0.21 0.29 -0.28 -0.04 7.03 7.20 1gt1A1 ASN 105 HD22 0.28 -0.03 -0.25 -0.04 7.74 7.69 1gt1A1 VAL 106 H 0.02 0.58 0.29 -0.55 8.24 8.58 1gt1A1 VAL 106 HA 0.00 0.35 0.89 -0.75 4.13 4.62 1gt1A1 VAL 106 HB 0.01 -0.07 0.18 -0.04 2.12 2.19 1gt1A1 VAL 106 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 1gt1A1 VAL 106 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.71 1gt1A1 ASP 107 H 0.02 0.44 0.16 -0.55 8.40 8.47 1gt1A1 ASP 107 HA -0.01 0.27 0.71 -0.75 4.63 4.84 1gt1A1 ASP 107 HB2 -0.04 -0.09 0.18 -0.04 2.71 2.73 1gt1A1 ASP 107 HB3 0.03 0.14 0.11 -0.04 2.70 2.94 1gt1A1 LYS 108 H -0.14 0.20 0.12 -0.55 8.42 8.05 1gt1A1 LYS 108 HA -0.10 0.12 0.36 -0.75 4.32 3.94 1gt1A1 LYS 108 HB2 -0.22 0.05 0.13 -0.04 1.87 1.78 1gt1A1 LYS 108 HB3 -0.16 0.01 0.12 -0.04 1.79 1.71 1gt1A1 LYS 108 HG2 -0.29 -0.05 0.08 -0.04 1.46 1.15 1gt1A1 LYS 108 HG3 -1.02 0.03 -0.13 -0.04 1.46 0.30 1gt1A1 LYS 108 HD2 -0.20 0.03 -0.01 -0.04 1.69 1.46 1gt1A1 LYS 108 HD3 -0.15 -0.00 0.01 -0.04 1.68 1.51 1gt1A1 LYS 108 HE2 -0.10 -0.00 -0.00 -0.04 2.99 2.84 1gt1A1 LYS 108 HE3 -0.12 0.00 -0.03 -0.04 2.99 2.80 1gt1A1 HIS 109 H -0.07 -0.05 -0.64 -0.55 8.41 7.11 1gt1A1 HIS 109 HA -0.00 0.28 0.89 -0.75 4.63 5.05 1gt1A1 HIS 109 HB2 0.00 -0.08 0.01 -0.04 3.26 3.16 1gt1A1 HIS 109 HB3 -0.00 0.05 0.15 -0.04 3.20 3.36 1gt1A1 HIS 109 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1gt1A1 HIS 109 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 1gt1A1 GLY 110 H 0.02 0.59 -0.14 -0.55 8.43 8.34 1gt1A1 GLY 110 HA2 0.02 0.05 0.25 -0.51 4.01 3.83 1gt1A1 GLY 110 HA3 0.03 0.11 0.44 -0.51 4.01 4.09 1gt1A1 GLN 111 H 0.06 -0.10 -0.42 -0.55 8.47 7.46 1gt1A1 GLN 111 HA 0.03 0.11 0.50 -0.75 4.36 4.24 1gt1A1 GLN 111 HB2 0.05 -0.10 0.04 -0.04 2.15 2.09 1gt1A1 GLN 111 HB3 0.03 0.08 -0.00 -0.04 2.02 2.08 1gt1A1 GLN 111 HG2 0.05 0.11 -0.07 -0.04 2.40 2.45 1gt1A1 GLN 111 HG3 0.12 -0.14 -0.12 -0.04 2.39 2.21 1gt1A1 GLN 111 HE21 0.10 0.03 -0.02 -0.04 6.97 7.04 1gt1A1 GLN 111 HE22 0.22 -0.12 -0.02 -0.04 7.69 7.72 1gt1A1 THR 112 H 0.01 0.15 0.24 -0.55 8.28 8.13 1gt1A1 THR 112 HA -0.00 0.33 0.97 -0.75 4.39 4.94 1gt1A1 THR 112 HB 0.00 -0.05 0.15 -0.04 4.32 4.39 1gt1A1 THR 112 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1gt1A1 THR 113 H -0.04 0.75 0.39 -0.55 8.28 8.84 1gt1A1 THR 113 HA -0.03 0.11 0.94 -0.75 4.39 4.65 1gt1A1 THR 113 HB -0.14 0.02 0.10 -0.04 4.32 4.25 1gt1A1 THR 113 HG23 -0.11 -0.02 -0.07 -0.04 1.22 0.98 1gt1A1 GLU 114 H -0.02 0.09 0.23 -0.55 8.60 8.36 1gt1A1 GLU 114 HA -0.00 0.37 1.19 -0.75 4.29 5.09 1gt1A1 GLU 114 HB2 0.04 -0.07 0.14 -0.04 2.09 2.16 1gt1A1 GLU 114 HB3 0.19 0.07 0.06 -0.04 1.99 2.27 1gt1A1 GLU 114 HG2 0.05 0.05 -0.08 -0.04 2.34 2.32 1gt1A1 GLU 114 HG3 0.03 -0.04 -0.07 -0.04 2.34 2.23 1gt1A1 LEU 115 H 0.02 0.74 0.44 -0.55 8.37 9.03 1gt1A1 LEU 115 HA -0.03 0.26 1.11 -0.75 4.35 4.93 1gt1A1 LEU 115 HB2 -0.10 -0.08 0.05 -0.04 1.64 1.47 1gt1A1 LEU 115 HB3 -0.06 0.14 0.12 -0.04 1.64 1.79 1gt1A1 LEU 115 HG -0.17 -0.07 -0.32 -0.04 1.64 1.04 1gt1A1 LEU 115 HD13 -0.54 0.01 -0.20 -0.04 0.93 0.16 1gt1A1 LEU 115 HD23 -0.20 0.01 -0.12 -0.04 0.89 0.54 1gt1A1 THR 116 H -0.01 0.42 0.35 -0.55 8.28 8.49 1gt1A1 THR 116 HA 0.07 0.32 1.12 -0.75 4.39 5.15 1gt1A1 THR 116 HB -0.02 0.03 0.09 -0.04 4.32 4.38 1gt1A1 THR 116 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.02 1gt1A1 GLU 117 H 0.04 0.49 0.40 -0.55 8.60 8.98 1gt1A1 LEU 118 H -0.46 0.64 0.43 -0.55 8.37 8.44 1gt1A1 LEU 118 HA -0.03 0.30 1.14 -0.75 4.35 5.01 1gt1A1 LEU 118 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 1gt1A1 LEU 118 HB3 -0.00 -0.13 0.25 -0.04 1.64 1.72 1gt1A1 LEU 118 HG 0.03 -0.00 -0.22 -0.04 1.64 1.40 1gt1A1 LEU 118 HD13 0.13 0.04 0.04 -0.04 0.93 1.09 1gt1A1 LEU 118 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.92 1gt1A1 PHE 119 H 0.24 0.66 0.42 -0.55 8.34 9.11 1gt1A1 PHE 119 HA 0.06 0.20 1.14 -0.75 4.62 5.27 1gt1A1 PHE 119 HB2 0.13 -0.06 0.01 -0.04 3.15 3.19 1gt1A1 PHE 119 HB3 0.23 0.08 -0.04 -0.04 3.06 3.29 1gt1A1 PHE 119 HD2 -0.35 0.05 -0.22 -0.04 7.28 6.72 1gt1A1 PHE 119 HE2 -0.77 0.01 -0.14 -0.04 7.38 6.44 1gt1A1 PHE 119 HZ -0.41 0.03 -0.12 -0.04 7.32 6.77 1gt1A1 VAL 120 H 0.31 0.62 0.34 -0.55 8.24 8.97 1gt1A1 VAL 120 HA 0.21 0.27 1.18 -0.75 4.13 5.03 1gt1A1 VAL 120 HB 0.08 -0.08 -0.04 -0.04 2.12 2.03 1gt1A1 VAL 120 HG13 0.04 0.01 -0.08 -0.04 0.97 0.89 1gt1A1 VAL 120 HG23 -0.02 0.06 0.05 -0.04 0.95 1.00 1gt1A1 LYS 121 H -0.45 0.60 0.28 -0.55 8.42 8.29 1gt1A1 LYS 121 HA -0.98 0.18 0.91 -0.75 4.32 3.68 1gt1A1 LYS 121 HB2 -2.87 -0.06 -0.09 -0.04 1.87 -1.19 1gt1A1 LYS 121 HB3 -0.77 -0.02 0.13 -0.04 1.79 1.09 1gt1A1 LYS 121 HG2 -0.51 -0.08 -0.39 -0.04 1.46 0.43 1gt1A1 LYS 121 HG3 -1.20 0.15 -0.09 -0.04 1.46 0.28 1gt1A1 LYS 121 HD2 -0.26 0.03 -0.07 -0.04 1.69 1.34 1gt1A1 LYS 121 HD3 -0.28 0.05 0.00 -0.04 1.68 1.41 1gt1A1 LYS 121 HE2 -0.13 -0.14 -0.07 -0.04 2.99 2.61 1gt1A1 LYS 121 HE3 -0.05 0.02 -0.25 -0.04 2.99 2.67 1gt1A1 LEU 122 H -0.32 0.73 0.21 -0.55 8.37 8.44 1gt1A1 LEU 122 HA -0.13 0.06 0.78 -0.75 4.35 4.31 1gt1A1 LEU 122 HB2 -0.09 0.06 0.17 -0.04 1.64 1.75 1gt1A1 LEU 122 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.48 1gt1A1 LEU 122 HG -0.06 -0.02 -0.05 -0.04 1.64 1.47 1gt1A1 LEU 122 HD13 -0.03 -0.01 -0.32 -0.04 0.93 0.52 1gt1A1 LEU 122 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1gt1A1 ASN 123 H -0.13 0.20 0.07 -0.55 8.53 8.12 1gt1A1 ASN 123 HA -0.10 0.18 0.76 -0.75 4.76 4.84 1gt1A1 ASN 123 HB2 -0.08 -0.03 0.13 -0.04 2.88 2.85 1gt1A1 ASN 123 HB3 -0.06 -0.08 -0.06 -0.04 2.79 2.55 1gt1A1 ASN 123 HD21 -0.17 0.33 0.07 -0.04 7.03 7.22 1gt1A1 ASN 123 HD22 -0.12 -0.07 0.02 -0.04 7.74 7.53 1gt1A1 VAL 124 H -0.04 0.29 0.16 -0.55 8.24 8.10 1gt1A1 VAL 124 HA -0.04 0.13 0.92 -0.75 4.13 4.38 1gt1A1 VAL 124 HB -0.01 0.01 0.17 -0.04 2.12 2.25 1gt1A1 VAL 124 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 1gt1A1 VAL 124 HG23 -0.05 0.04 -0.11 -0.04 0.95 0.78 1gt1A1 GLU 125 H -0.02 0.17 0.09 -0.55 8.60 8.29 1gt1A1 GLU 125 HA 0.00 0.18 0.62 -0.75 4.29 4.34 1gt1A1 GLU 125 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.17 1gt1A1 GLU 125 HB3 0.01 -0.14 0.08 -0.04 1.99 1.90 1gt1A1 GLU 125 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1gt1A1 GLU 125 HG3 -0.02 0.09 -0.03 -0.04 2.34 2.33 1gt1A1 ASP 126 H 0.02 0.22 0.21 -0.55 8.40 8.31 1gt1A1 ASP 126 HA 0.06 0.13 0.46 -0.75 4.63 4.53 1gt1A1 ASP 126 HB2 0.03 -0.02 0.17 -0.04 2.71 2.86 1gt1A1 ASP 126 HB3 0.05 0.04 -0.00 -0.04 2.70 2.74 1gt1A1 GLU 127 H 0.03 0.11 -0.08 -0.55 8.60 8.10 1gt1A1 GLU 127 HA 0.04 0.12 0.44 -0.75 4.29 4.14 1gt1A1 GLU 127 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1gt1A1 GLU 127 HB3 0.02 0.07 -0.07 -0.04 1.99 1.97 1gt1A1 GLU 127 HG2 0.02 0.04 0.05 -0.04 2.34 2.42 1gt1A1 GLU 127 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1gt1A1 ASP 128 H 0.02 0.10 -0.32 -0.55 8.40 7.66 1gt1A1 ASP 128 HA 0.03 0.11 0.55 -0.75 4.63 4.56 1gt1A1 ASP 128 HB2 -0.00 0.08 0.10 -0.04 2.71 2.85 1gt1A1 ASP 128 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 1gt1A1 LEU 129 H 0.06 0.44 -0.09 -0.55 8.37 8.22 1gt1A1 LEU 129 HA 0.04 0.05 0.45 -0.75 4.35 4.14 1gt1A1 LEU 129 HB2 0.13 0.05 0.18 -0.04 1.64 1.96 1gt1A1 LEU 129 HB3 0.31 -0.01 -0.03 -0.04 1.64 1.87 1gt1A1 LEU 129 HG 0.04 0.03 -0.07 -0.04 1.64 1.59 1gt1A1 LEU 129 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.93 1gt1A1 LEU 129 HD23 0.06 -0.00 0.00 -0.04 0.89 0.91 1gt1A1 GLU 130 H 0.13 0.54 -0.18 -0.55 8.60 8.54 1gt1A1 GLU 130 HA 0.26 0.03 0.43 -0.75 4.29 4.26 1gt1A1 GLU 130 HB2 0.08 0.11 0.16 -0.04 2.09 2.40 1gt1A1 GLU 130 HB3 0.09 -0.02 0.00 -0.04 1.99 2.02 1gt1A1 GLU 130 HG2 0.10 -0.02 0.03 -0.04 2.34 2.41 1gt1A1 GLU 130 HG3 0.12 0.05 0.07 -0.04 2.34 2.53 1gt1A1 LYS 131 H 0.08 0.32 -0.29 -0.55 8.42 7.98 1gt1A1 LYS 131 HA 0.05 0.02 0.44 -0.75 4.32 4.07 1gt1A1 LYS 131 HB2 0.04 0.10 0.19 -0.04 1.87 2.16 1gt1A1 LYS 131 HB3 0.05 0.11 0.15 -0.04 1.79 2.06 1gt1A1 LYS 131 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 1gt1A1 LYS 131 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1gt1A1 LYS 131 HD2 0.02 -0.03 0.08 -0.04 1.69 1.72 1gt1A1 LYS 131 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 1gt1A1 LYS 131 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 1gt1A1 LYS 131 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1gt1A1 PHE 132 H 0.13 0.49 -0.16 -0.55 8.34 8.24 1gt1A1 PHE 132 HA -0.13 0.03 0.44 -0.75 4.62 4.21 1gt1A1 PHE 132 HB2 -0.20 -0.01 0.11 -0.04 3.15 3.01 1gt1A1 PHE 132 HB3 -0.32 0.11 0.20 -0.04 3.06 3.00 1gt1A1 PHE 132 HD2 -0.94 0.02 -0.05 -0.04 7.28 6.26 1gt1A1 PHE 132 HE2 -1.06 0.01 -0.05 -0.04 7.38 6.24 1gt1A1 PHE 132 HZ -0.36 0.02 -0.04 -0.04 7.32 6.90 1gt1A1 TRP 133 H 0.16 0.58 -0.09 -0.55 7.97 8.08 1gt1A1 TRP 133 HA -0.23 0.04 0.45 -0.75 4.62 4.13 1gt1A1 TRP 133 HB2 0.05 0.06 0.15 -0.04 3.23 3.45 1gt1A1 TRP 133 HB3 0.00 -0.03 0.01 -0.04 3.23 3.17 1gt1A1 TRP 133 HD1 0.12 0.00 -0.11 -0.04 7.22 7.19 1gt1A1 TRP 133 HE1 0.11 -0.03 -0.02 -0.04 10.20 10.22 1gt1A1 TRP 133 HE3 -0.05 -0.02 0.03 -0.04 7.59 7.51 1gt1A1 TRP 133 HZ2 0.13 -0.01 -0.04 -0.04 7.44 7.48 1gt1A1 TRP 133 HZ3 0.06 0.01 -0.07 -0.04 7.13 7.09 1gt1A1 TRP 133 HH2 0.14 0.08 -0.02 -0.04 7.19 7.34 1gt1A1 LYS 134 H 0.11 0.56 -0.18 -0.55 8.42 8.36 1gt1A1 LYS 134 HA 0.06 0.03 0.44 -0.75 4.32 4.10 1gt1A1 LYS 134 HB2 0.06 0.01 0.12 -0.04 1.87 2.02 1gt1A1 LYS 134 HB3 0.03 0.08 0.18 -0.04 1.79 2.04 1gt1A1 LYS 134 HG2 0.00 -0.01 -0.24 -0.04 1.46 1.18 1gt1A1 LYS 134 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1gt1A1 LYS 134 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1gt1A1 LYS 134 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1gt1A1 LYS 134 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1gt1A1 LYS 134 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1gt1A1 LEU 135 H -0.07 0.59 -0.07 -0.55 8.37 8.27 1gt1A1 LEU 135 HA -0.06 -0.00 0.40 -0.75 4.35 3.93 1gt1A1 LEU 135 HB2 -0.06 0.01 0.14 -0.04 1.64 1.68 1gt1A1 LEU 135 HB3 -0.19 0.12 0.19 -0.04 1.64 1.72 1gt1A1 LEU 135 HG -0.12 0.01 -0.21 -0.04 1.64 1.28 1gt1A1 LEU 135 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 1gt1A1 LEU 135 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 1gt1A1 THR 136 H -0.34 0.60 -0.20 -0.55 8.28 7.78 1gt1A1 THR 136 HA -0.21 -0.00 0.37 -0.75 4.39 3.79 1gt1A1 THR 136 HB -0.26 0.08 0.13 -0.04 4.32 4.22 1gt1A1 THR 136 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.98 1gt1A1 GLU 137 H -0.00 0.48 -0.23 -0.55 8.60 8.30 1gt1A1 GLU 137 HA 0.03 0.05 0.48 -0.75 4.29 4.10 1gt1A1 GLU 137 HB2 0.07 0.02 0.14 -0.04 2.09 2.28 1gt1A1 GLU 137 HB3 0.03 0.11 0.21 -0.04 1.99 2.30 1gt1A1 GLU 137 HG2 0.01 0.00 -0.14 -0.04 2.34 2.17 1gt1A1 GLU 137 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 1gt1A1 ASP 138 H -0.02 0.61 -0.08 -0.55 8.40 8.36 1gt1A1 ASP 138 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 1gt1A1 ASP 138 HB2 -0.03 0.15 0.18 -0.04 2.71 2.96 1gt1A1 ASP 138 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.60 1gt1A1 LYS 139 H -0.04 0.39 -0.34 -0.55 8.42 7.88 1gt1A1 LYS 139 HA -0.02 0.09 0.64 -0.75 4.32 4.28 1gt1A1 LYS 139 HB2 -0.04 0.04 0.06 -0.04 1.87 1.89 1gt1A1 LYS 139 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.82 1gt1A1 LYS 139 HG2 -0.05 0.22 0.05 -0.04 1.46 1.63 1gt1A1 LYS 139 HG3 -0.05 -0.07 -0.01 -0.04 1.46 1.29 1gt1A1 LYS 139 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1gt1A1 LYS 139 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1gt1A1 LYS 139 HE2 -0.02 0.13 -0.20 -0.04 2.99 2.86 1gt1A1 LYS 139 HE3 -0.02 -0.03 -0.16 -0.04 2.99 2.73 1gt1A1 GLY 140 H -0.01 0.42 -0.59 -0.55 8.43 7.71 1gt1A1 GLY 140 HA2 0.00 0.04 0.27 -0.51 4.01 3.82 1gt1A1 GLY 140 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1gt1A1 ILE 141 H 0.00 0.49 -0.10 -0.55 8.25 8.09 1gt1A1 ILE 141 HA 0.02 0.07 0.70 -0.75 4.18 4.22 1gt1A1 ILE 141 HB -0.01 0.04 0.05 -0.04 1.89 1.93 1gt1A1 ILE 141 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 1gt1A1 ILE 141 HG13 -0.01 0.09 -0.23 -0.04 1.21 1.01 1gt1A1 ILE 141 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.75 1gt1A1 ILE 141 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1gt1A1 ASP 142 H 0.04 0.14 0.15 -0.55 8.40 8.19 1gt1A1 ASP 142 HA 0.05 0.11 0.49 -0.75 4.63 4.52 1gt1A1 ASP 142 HB2 0.03 0.12 0.11 -0.04 2.71 2.93 1gt1A1 ASP 142 HB3 0.04 -0.01 0.11 -0.04 2.70 2.80 1gt1A1 LYS 143 H 0.06 0.18 0.15 -0.55 8.42 8.26 1gt1A1 LYS 143 HA 0.30 0.12 0.29 -0.75 4.32 4.28 1gt1A1 LYS 143 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 1gt1A1 LYS 143 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 1gt1A1 LYS 143 HG2 -0.20 0.03 0.04 -0.04 1.46 1.29 1gt1A1 LYS 143 HG3 -0.04 0.03 0.07 -0.04 1.46 1.47 1gt1A1 LYS 143 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.51 1gt1A1 LYS 143 HD3 -0.25 0.00 0.00 -0.04 1.68 1.39 1gt1A1 LYS 143 HE2 -0.31 0.02 0.01 -0.04 2.99 2.67 1gt1A1 LYS 143 HE3 -0.35 -0.01 -0.00 -0.04 2.99 2.59 1gt1A1 LYS 144 H 0.06 0.00 -0.40 -0.55 8.42 7.53 1gt1A1 LYS 144 HA 0.06 0.12 0.47 -0.75 4.32 4.21 1gt1A1 LYS 144 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 1gt1A1 LYS 144 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.74 1gt1A1 LYS 144 HG2 0.03 0.04 -0.01 -0.04 1.46 1.47 1gt1A1 LYS 144 HG3 0.02 0.01 0.08 -0.04 1.46 1.52 1gt1A1 LYS 144 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1gt1A1 LYS 144 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1gt1A1 LYS 144 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1gt1A1 LYS 144 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1gt1A1 ASN 145 H 0.09 0.66 -0.39 -0.55 8.53 8.34 1gt1A1 ASN 145 HA 0.05 0.16 0.76 -0.75 4.76 4.99 1gt1A1 ASN 145 HB2 0.06 0.05 0.12 -0.04 2.88 3.08 1gt1A1 ASN 145 HB3 0.05 -0.01 0.19 -0.04 2.79 2.97 1gt1A1 ASN 145 HD21 0.03 0.01 0.01 -0.04 7.03 7.03 1gt1A1 ASN 145 HD22 0.03 -0.12 0.10 -0.04 7.74 7.72 1gt1A1 VAL 146 H 0.13 0.34 -0.54 -0.55 8.24 7.63 1gt1A1 VAL 146 HA 0.14 0.11 0.81 -0.75 4.13 4.44 1gt1A1 VAL 146 HB 0.35 0.13 0.07 -0.04 2.12 2.63 1gt1A1 VAL 146 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 1gt1A1 VAL 146 HG23 0.25 0.00 -0.22 -0.04 0.95 0.94 1gt1A1 VAL 147 H 0.14 0.17 0.08 -0.55 8.24 8.08 1gt1A1 VAL 147 HA -0.01 0.19 0.89 -0.75 4.13 4.44 1gt1A1 VAL 147 HB 0.07 -0.02 0.04 -0.04 2.12 2.16 1gt1A1 VAL 147 HG13 -0.58 -0.01 -0.22 -0.04 0.97 0.12 1gt1A1 VAL 147 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 1gt1A1 ASN 148 H -0.06 0.22 0.11 -0.55 8.53 8.25 1gt1A1 ASN 148 HA 0.06 0.08 0.70 -0.75 4.76 4.85 1gt1A1 ASN 148 HB2 0.04 0.06 0.05 -0.04 2.88 3.00 1gt1A1 ASN 148 HB3 -0.02 0.09 0.14 -0.04 2.79 2.95 1gt1A1 ASN 148 HD21 0.03 0.01 -0.00 -0.04 7.03 7.02 1gt1A1 ASN 148 HD22 0.05 0.05 0.00 -0.04 7.74 7.81 1gt1A1 PHE 149 H 0.28 0.18 0.12 -0.55 8.34 8.36 1gt1A1 PHE 149 HA -0.03 0.23 0.70 -0.75 4.62 4.76 1gt1A1 PHE 149 HB2 -0.07 -0.02 0.03 -0.04 3.15 3.05 1gt1A1 PHE 149 HB3 -0.05 0.05 0.06 -0.04 3.06 3.08 1gt1A1 PHE 149 HD2 -0.05 0.05 -0.05 -0.04 7.28 7.19 1gt1A1 PHE 149 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.28 1gt1A1 PHE 149 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1gt1A1 LEU 150 H 0.06 -0.02 -0.09 -0.55 8.37 7.76 1gt1A1 LEU 150 HA 0.02 0.20 0.59 -0.75 4.35 4.41 1gt1A1 LEU 150 HB2 0.01 -0.10 0.10 -0.04 1.64 1.61 1gt1A1 LEU 150 HB3 0.00 0.04 -0.05 -0.04 1.64 1.58 1gt1A1 LEU 150 HG -0.00 0.07 0.06 -0.04 1.64 1.72 1gt1A1 LEU 150 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1gt1A1 LEU 150 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 1gt1A1 GLU 151 H -0.00 0.01 -0.30 -0.55 8.60 7.77 1gt1A1 GLU 151 HA -0.02 0.26 0.76 -0.75 4.29 4.54 1gt1A1 GLU 151 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.13 1gt1A1 GLU 151 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 1gt1A1 GLU 151 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.22 1gt1A1 GLU 151 HG3 -0.02 0.14 -0.17 -0.04 2.34 2.24 1gt1A1 ASN 152 H 0.00 0.37 -0.32 -0.55 8.53 8.03 1gt1A1 ASN 152 HA -0.05 0.12 0.89 -0.75 4.76 4.97 1gt1A1 ASN 152 HB2 -0.12 0.08 -0.09 -0.04 2.88 2.71 1gt1A1 ASN 152 HB3 -0.05 0.08 -0.15 -0.04 2.79 2.63 1gt1A1 ASN 152 HD21 -0.14 -0.03 0.04 -0.04 7.03 6.86 1gt1A1 ASN 152 HD22 -0.10 0.09 -0.18 -0.04 7.74 7.51 1gt1A1 GLU 153 H -0.05 0.11 0.09 -0.55 8.60 8.20 1gt1A1 GLU 153 HA -0.00 0.13 0.43 -0.75 4.29 4.10 1gt1A1 GLU 153 HB2 -0.05 0.02 0.01 -0.04 2.09 2.03 1gt1A1 GLU 153 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 1gt1A1 GLU 153 HG2 -0.06 -0.01 0.12 -0.04 2.34 2.35 1gt1A1 GLU 153 HG3 -0.07 -0.02 0.04 -0.04 2.34 2.24 1gt1A1 ASN 154 H -0.09 0.03 -0.06 -0.55 8.53 7.86 1gt1A1 ASN 154 HA -0.22 0.13 0.62 -0.75 4.76 4.53 1gt1A1 ASN 154 HB2 -0.09 -0.05 0.07 -0.04 2.88 2.77 1gt1A1 ASN 154 HB3 -0.10 -0.01 0.16 -0.04 2.79 2.79 1gt1A1 ASN 154 HD21 -0.06 -0.00 -0.05 -0.04 7.03 6.88 1gt1A1 ASN 154 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.60 1gt1A1 HIS 155 H -0.61 0.33 0.17 -0.55 8.41 7.75 1gt1A1 HIS 155 HA -0.12 0.12 0.75 -0.75 4.63 4.63 1gt1A1 HIS 155 HB2 -0.12 0.02 0.05 -0.04 3.26 3.17 1gt1A1 HIS 155 HB3 -0.09 0.02 -0.25 -0.04 3.20 2.83 1gt1A1 HIS 155 HD2 -0.08 0.26 -0.04 -0.04 6.97 7.06 1gt1A1 HIS 155 HE1 -0.32 -0.10 -0.03 -0.04 7.75 7.25 1gt1A1 PRO 156 HA -0.26 0.01 0.40 -0.51 4.44 4.08 1gt1A1 PRO 156 HB2 -0.08 0.03 -0.07 -0.04 2.28 2.12 1gt1A1 PRO 156 HB3 -0.07 0.01 0.07 -0.04 2.02 1.98 1gt1A1 PRO 156 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 1gt1A1 PRO 156 HG3 -0.04 0.02 0.05 -0.04 2.03 2.01 1gt1A1 PRO 156 HD2 -0.01 0.13 0.15 -0.04 3.68 3.91 1gt1A1 PRO 156 HD3 0.01 0.13 0.21 -0.04 3.65 3.96 1gt1A1 HIS 157 H -0.16 0.11 0.16 -0.55 8.41 7.98 1gt1A1 HIS 157 HA -0.51 0.25 0.88 -0.75 4.63 4.49 1gt1A1 HIS 157 HB2 -0.05 -0.05 0.13 -0.04 3.26 3.25 1gt1A1 HIS 157 HB3 -0.16 0.09 0.02 -0.04 3.20 3.11 1gt1A1 HIS 157 HD2 -0.04 -0.05 0.02 -0.04 6.97 6.86 1gt1A1 HIS 157 HE1 -0.40 -0.01 -0.01 -0.04 7.75 7.29 1gt1A1 PRO 158 HA -0.02 0.07 0.40 -0.51 4.44 4.38 1gt1A1 PRO 158 HB2 -0.41 -0.01 -0.03 -0.04 2.28 1.79 1gt1A1 PRO 158 HB3 -0.10 0.03 0.09 -0.04 2.02 2.00 1gt1A1 PRO 158 HG2 -0.99 0.04 0.06 -0.04 2.03 1.09 1gt1A1 PRO 158 HG3 -0.30 0.06 0.01 -0.04 2.03 1.77 1gt1A1 PRO 158 HD2 -0.78 0.06 0.17 -0.04 3.68 3.08 1gt1A1 PRO 158 HD3 -0.49 0.32 0.26 -0.04 3.65 3.70 1gt1A1 GLU 159 H 0.31 0.22 -0.46 -0.55 8.60 8.13 1gt1A1 GLU 159 HA 0.17 0.16 0.23 -0.75 4.29 4.09 1gt1A1 GLU 159 HB2 0.18 -0.03 0.04 -0.04 2.09 2.23 1gt1A1 GLU 159 HB3 0.21 0.20 -0.05 -0.04 1.99 2.31 1gt1A1 GLU 159 HG2 0.42 -0.03 -0.30 -0.04 2.34 2.39 1gt1A1 GLU 159 HG3 0.41 -0.03 -0.05 -0.04 2.34 2.62