============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 28 1.000 -30.100 11.938 46.885 -99.200 -91.000 TYR 32 0.840 -40.070 12.110 41.520 -99.200 -91.000 PHE 37 1.000 -32.891 24.361 41.612 -99.200 -91.000 TYR 40 0.840 -35.013 28.288 46.216 -99.200 -91.000 TRP 56 1.040 -30.213 31.864 36.918 -99.200 -91.000 TRP6 56 1.020 -31.272 32.779 35.005 -99.200 -91.000 TYR 64 0.840 -32.343 21.303 22.139 -99.200 -91.000 TYR 72 0.840 -23.738 30.362 29.234 -99.200 -91.000 PHE 82 1.000 -14.631 16.594 37.003 -99.200 -91.000 TRP 97 1.040 -19.806 21.451 29.178 -99.200 -91.000 TRP6 97 1.020 -21.858 22.300 28.357 -99.200 -91.000 HIS 103 0.900 -18.450 34.134 22.699 -99.200 -91.000 PHE 104 1.000 -22.270 32.852 24.276 -99.200 -91.000 HIS 124 0.900 -22.761 -1.127 37.974 -99.200 -91.000 PHE 152 1.000 -12.607 32.233 43.896 -99.200 -91.000 TYR 154 0.840 -11.237 19.379 41.603 -99.200 -91.000 PHE 169 1.000 -24.554 24.963 45.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcgB1 ALA 3 HA 0.00 -0.08 0.19 -0.75 4.34 3.70 1xcgB1 ALA 3 HB3 -0.00 -0.02 -0.04 -0.04 1.41 1.31 1xcgB1 ILE 4 H 0.00 0.15 0.09 -0.55 8.25 7.95 1xcgB1 ILE 4 HA 0.01 0.14 0.82 -0.75 4.18 4.39 1xcgB1 ILE 4 HB 0.01 0.08 0.28 -0.04 1.89 2.21 1xcgB1 ILE 4 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 1xcgB1 ILE 4 HG13 0.00 -0.09 -0.00 -0.04 1.21 1.08 1xcgB1 ILE 4 HG23 0.01 0.01 -0.12 -0.04 0.93 0.78 1xcgB1 ILE 4 HD13 0.01 0.05 0.04 -0.04 0.88 0.93 1xcgB1 ARG 5 H 0.01 0.25 0.19 -0.55 8.46 8.36 1xcgB1 ARG 5 HA 0.02 0.16 0.80 -0.75 4.34 4.56 1xcgB1 ARG 5 HB2 0.02 0.01 0.16 -0.04 1.90 2.05 1xcgB1 ARG 5 HB3 0.03 0.00 -0.03 -0.04 1.80 1.76 1xcgB1 ARG 5 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.49 1xcgB1 ARG 5 HG3 0.01 0.09 -0.12 -0.04 1.67 1.61 1xcgB1 ARG 5 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1xcgB1 ARG 5 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 1xcgB1 LYS 6 H 0.03 0.79 0.43 -0.55 8.42 9.11 1xcgB1 LYS 6 HA 0.02 0.22 0.90 -0.75 4.32 4.71 1xcgB1 LYS 6 HB2 0.03 -0.08 -0.05 -0.04 1.87 1.73 1xcgB1 LYS 6 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 1xcgB1 LYS 6 HG2 0.01 -0.09 -0.73 -0.04 1.46 0.61 1xcgB1 LYS 6 HG3 0.00 -0.03 -0.23 -0.04 1.46 1.16 1xcgB1 LYS 6 HD2 -0.02 0.14 -0.11 -0.04 1.69 1.66 1xcgB1 LYS 6 HD3 -0.01 -0.02 0.11 -0.04 1.68 1.72 1xcgB1 LYS 6 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1xcgB1 LYS 6 HE3 -0.00 -0.10 -0.12 -0.04 2.99 2.72 1xcgB1 LYS 7 H 0.01 0.25 0.23 -0.55 8.42 8.36 1xcgB1 LYS 7 HA 0.13 0.14 1.11 -0.75 4.32 4.96 1xcgB1 LYS 7 HB2 0.07 -0.01 -0.02 -0.04 1.87 1.86 1xcgB1 LYS 7 HB3 -0.05 0.17 0.20 -0.04 1.79 2.07 1xcgB1 LYS 7 HG2 -0.27 -0.14 -0.34 -0.04 1.46 0.67 1xcgB1 LYS 7 HG3 -0.36 0.00 -0.10 -0.04 1.46 0.97 1xcgB1 LYS 7 HD2 -0.25 -0.06 -0.13 -0.04 1.69 1.22 1xcgB1 LYS 7 HD3 -0.31 0.07 -0.48 -0.04 1.68 0.92 1xcgB1 LYS 7 HE2 -0.98 0.02 -0.14 -0.04 2.99 1.85 1xcgB1 LYS 7 HE3 -2.89 -0.15 -0.10 -0.04 2.99 -0.19 1xcgB1 LEU 8 H 0.19 0.83 0.40 -0.55 8.37 9.24 1xcgB1 LEU 8 HA 0.02 0.38 1.10 -0.75 4.35 5.10 1xcgB1 LEU 8 HB2 0.10 0.00 -0.12 -0.04 1.64 1.58 1xcgB1 LEU 8 HB3 0.20 0.00 0.06 -0.04 1.64 1.87 1xcgB1 LEU 8 HG 0.02 0.13 -0.11 -0.04 1.64 1.64 1xcgB1 LEU 8 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 1xcgB1 LEU 8 HD23 0.16 -0.05 -0.39 -0.04 0.89 0.57 1xcgB1 VAL 9 H 0.00 0.53 0.31 -0.55 8.24 8.52 1xcgB1 VAL 9 HA 0.16 0.17 1.03 -0.75 4.13 4.74 1xcgB1 VAL 9 HB 0.03 0.00 0.05 -0.04 2.12 2.16 1xcgB1 VAL 9 HG13 0.13 -0.02 -0.30 -0.04 0.97 0.74 1xcgB1 VAL 9 HG23 -0.30 0.04 -0.18 -0.04 0.95 0.46 1xcgB1 ILE 10 H 0.11 0.52 0.23 -0.55 8.25 8.57 1xcgB1 ILE 10 HA -0.02 0.22 0.99 -0.75 4.18 4.61 1xcgB1 ILE 10 HB 0.03 -0.02 0.03 -0.04 1.89 1.89 1xcgB1 ILE 10 HG12 -0.09 -0.05 -0.16 -0.04 1.49 1.15 1xcgB1 ILE 10 HG13 -0.08 0.22 0.10 -0.04 1.21 1.41 1xcgB1 ILE 10 HG23 0.01 0.04 0.09 -0.04 0.93 1.03 1xcgB1 ILE 10 HD13 -0.04 -0.05 -0.06 -0.04 0.88 0.70 1xcgB1 VAL 11 H -0.10 0.62 0.31 -0.55 8.24 8.51 1xcgB1 VAL 11 HA -0.30 0.12 0.90 -0.75 4.13 4.10 1xcgB1 VAL 11 HB -0.25 -0.03 0.05 -0.04 2.12 1.86 1xcgB1 VAL 11 HG13 0.13 0.05 -0.30 -0.04 0.97 0.81 1xcgB1 VAL 11 HG23 -0.15 0.00 -0.14 -0.04 0.95 0.62 1xcgB1 GLY 12 H -1.52 0.22 0.16 -0.55 8.43 6.75 1xcgB1 GLY 12 HA2 -1.36 0.08 0.39 -0.51 4.01 2.61 1xcgB1 GLY 12 HA3 -0.45 0.17 0.67 -0.51 4.01 3.89 1xcgB1 ASP 13 H 0.06 0.19 0.16 -0.55 8.40 8.26 1xcgB1 ASP 13 HA 0.40 0.09 0.48 -0.75 4.63 4.85 1xcgB1 ASP 13 HB2 0.16 -0.05 0.08 -0.04 2.71 2.86 1xcgB1 ASP 13 HB3 0.18 0.02 0.10 -0.04 2.70 2.96 1xcgB1 GLY 14 H 0.14 0.15 0.17 -0.55 8.43 8.34 1xcgB1 GLY 14 HA2 0.03 0.02 0.48 -0.51 4.01 4.03 1xcgB1 GLY 14 HA3 0.07 0.08 0.36 -0.51 4.01 4.01 1xcgB1 ALA 15 H 0.02 0.12 0.17 -0.55 8.40 8.17 1xcgB1 ALA 15 HA 0.02 -0.04 0.38 -0.75 4.34 3.93 1xcgB1 ALA 15 HB3 0.03 0.07 0.03 -0.04 1.41 1.50 1xcgB1 CYS 16 H 0.02 0.30 -1.02 -0.55 8.50 7.25 1xcgB1 CYS 16 HA 0.01 0.14 0.61 -0.75 4.58 4.58 1xcgB1 CYS 16 HB2 0.02 -0.11 -0.10 -0.04 2.97 2.74 1xcgB1 CYS 16 HB3 0.04 0.09 -0.12 -0.04 2.97 2.94 1xcgB1 GLY 17 H -0.00 -0.08 -0.52 -0.55 8.43 7.28 1xcgB1 GLY 17 HA2 -0.01 0.03 0.16 -0.51 4.01 3.68 1xcgB1 GLY 17 HA3 -0.01 0.08 0.01 -0.51 4.01 3.58 1xcgB1 LYS 18 H -0.04 0.07 -0.19 -0.55 8.42 7.71 1xcgB1 LYS 18 HA -0.06 0.17 0.31 -0.75 4.32 3.99 1xcgB1 LYS 18 HB2 -0.05 -0.15 0.06 -0.04 1.87 1.70 1xcgB1 LYS 18 HB3 -0.06 0.10 -0.07 -0.04 1.79 1.71 1xcgB1 LYS 18 HG2 -0.10 0.11 -0.20 -0.04 1.46 1.23 1xcgB1 LYS 18 HG3 -0.08 -0.07 -0.23 -0.04 1.46 1.05 1xcgB1 LYS 18 HD2 -0.12 0.12 -0.29 -0.04 1.69 1.36 1xcgB1 LYS 18 HD3 -0.24 0.07 -0.48 -0.04 1.68 0.99 1xcgB1 LYS 18 HE2 -0.08 0.04 -0.27 -0.04 2.99 2.64 1xcgB1 LYS 18 HE3 -0.05 -0.21 -0.11 -0.04 2.99 2.59 1xcgB1 THR 19 H -0.04 0.04 -0.06 -0.55 8.28 7.68 1xcgB1 THR 19 HA -0.12 0.11 0.32 -0.75 4.39 3.94 1xcgB1 THR 19 HB -0.03 -0.06 0.01 -0.04 4.32 4.20 1xcgB1 THR 19 HG23 0.02 0.08 -0.29 -0.04 1.22 0.99 1xcgB1 CYS 20 H -0.05 -0.02 -0.46 -0.55 8.50 7.42 1xcgB1 CYS 20 HA -0.10 0.15 0.31 -0.75 4.58 4.19 1xcgB1 CYS 20 HB2 -0.02 -0.06 0.02 -0.04 2.97 2.86 1xcgB1 CYS 20 HB3 0.03 -0.00 -0.01 -0.04 2.97 2.94 1xcgB1 LEU 21 H -0.03 0.52 -0.08 -0.55 8.37 8.24 1xcgB1 LEU 21 HA 0.03 -0.07 0.45 -0.75 4.35 4.01 1xcgB1 LEU 21 HB2 -0.00 0.00 0.10 -0.04 1.64 1.69 1xcgB1 LEU 21 HB3 -0.00 0.21 0.12 -0.04 1.64 1.92 1xcgB1 LEU 21 HG 0.22 0.06 -0.21 -0.04 1.64 1.68 1xcgB1 LEU 21 HD13 0.10 -0.04 -0.06 -0.04 0.93 0.88 1xcgB1 LEU 21 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.67 1xcgB1 LEU 22 H -0.19 0.44 -0.27 -0.55 8.37 7.80 1xcgB1 LEU 22 HA -0.27 0.04 0.34 -0.75 4.35 3.70 1xcgB1 LEU 22 HB2 -1.01 0.09 0.02 -0.04 1.64 0.70 1xcgB1 LEU 22 HB3 -1.46 0.02 -0.05 -0.04 1.64 0.11 1xcgB1 LEU 22 HG -0.17 0.06 -0.06 -0.04 1.64 1.44 1xcgB1 LEU 22 HD13 -0.29 0.00 -0.23 -0.04 0.93 0.36 1xcgB1 LEU 22 HD23 0.12 0.00 -0.13 -0.04 0.89 0.84 1xcgB1 ILE 23 H -0.20 0.32 -0.26 -0.55 8.25 7.56 1xcgB1 ILE 23 HA 0.05 0.07 0.40 -0.75 4.18 3.95 1xcgB1 ILE 23 HB -0.11 0.04 0.17 -0.04 1.89 1.96 1xcgB1 ILE 23 HG12 0.11 0.00 -0.01 -0.04 1.49 1.56 1xcgB1 ILE 23 HG13 0.08 0.01 -0.04 -0.04 1.21 1.22 1xcgB1 ILE 23 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.71 1xcgB1 ILE 23 HD13 -0.05 -0.04 -0.20 -0.04 0.88 0.55 1xcgB1 VAL 24 H -0.07 0.41 -0.09 -0.55 8.24 7.94 1xcgB1 VAL 24 HA -0.02 0.29 0.33 -0.75 4.13 3.97 1xcgB1 VAL 24 HB 0.06 -0.07 -0.13 -0.04 2.12 1.94 1xcgB1 VAL 24 HG13 0.16 0.06 -0.06 -0.04 0.97 1.10 1xcgB1 VAL 24 HG23 0.04 0.03 0.08 -0.04 0.95 1.07 1xcgB1 ASN 25 H -0.14 0.39 -0.23 -0.55 8.53 8.00 1xcgB1 ASN 25 HA -0.13 -0.03 0.31 -0.75 4.76 4.15 1xcgB1 ASN 25 HB2 -0.60 -0.05 -0.01 -0.04 2.88 2.18 1xcgB1 ASN 25 HB3 -0.69 0.08 0.09 -0.04 2.79 2.22 1xcgB1 ASN 25 HD21 -0.39 0.00 -0.21 -0.04 7.03 6.39 1xcgB1 ASN 25 HD22 -0.53 0.04 -0.14 -0.04 7.74 7.07 1xcgB1 SER 26 H -0.15 0.49 -0.11 -0.55 8.46 8.14 1xcgB1 SER 26 HA 0.04 0.02 0.32 -0.75 4.49 4.12 1xcgB1 SER 26 HB2 0.21 -0.03 0.05 -0.04 3.95 4.13 1xcgB1 SER 26 HB3 0.17 0.01 0.10 -0.04 3.93 4.17 1xcgB1 LYS 27 H -0.05 0.25 -0.48 -0.55 8.42 7.58 1xcgB1 LYS 27 HA -0.03 0.15 0.78 -0.75 4.32 4.47 1xcgB1 LYS 27 HB2 -0.05 0.32 0.17 -0.04 1.87 2.28 1xcgB1 LYS 27 HB3 -0.03 -0.08 0.02 -0.04 1.79 1.65 1xcgB1 LYS 27 HG2 -0.10 -0.02 -0.07 -0.04 1.46 1.23 1xcgB1 LYS 27 HG3 -0.07 -0.06 0.00 -0.04 1.46 1.30 1xcgB1 LYS 27 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.68 1xcgB1 LYS 27 HD3 -0.06 0.04 0.03 -0.04 1.68 1.65 1xcgB1 LYS 27 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.88 1xcgB1 LYS 27 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.86 1xcgB1 ASP 28 H -0.03 0.51 -0.02 -0.55 8.40 8.31 1xcgB1 ASP 28 HA -0.00 -0.04 0.35 -0.75 4.63 4.18 1xcgB1 ASP 28 HB2 0.00 0.03 -0.13 -0.04 2.71 2.57 1xcgB1 ASP 28 HB3 0.00 0.18 0.32 -0.04 2.70 3.16 1xcgB1 GLN 29 H -0.00 0.22 -0.14 -0.55 8.47 8.01 1xcgB1 GLN 29 HA 0.05 0.05 0.65 -0.75 4.36 4.35 1xcgB1 GLN 29 HB2 0.03 0.01 -0.10 -0.04 2.15 2.05 1xcgB1 GLN 29 HB3 0.02 0.08 -0.09 -0.04 2.02 2.00 1xcgB1 GLN 29 HG2 -0.01 0.04 -0.39 -0.04 2.40 2.00 1xcgB1 GLN 29 HG3 -0.01 -0.07 -0.15 -0.04 2.39 2.12 1xcgB1 GLN 29 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 1xcgB1 GLN 29 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 1xcgB1 PHE 30 H 0.17 0.14 0.08 -0.55 8.34 8.17 1xcgB1 PHE 30 HA -0.03 0.08 0.59 -0.75 4.62 4.51 1xcgB1 PHE 30 HB2 -0.02 0.04 0.06 -0.04 3.15 3.19 1xcgB1 PHE 30 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.03 1xcgB1 PHE 30 HD2 -0.02 0.03 -0.21 -0.04 7.28 7.03 1xcgB1 PHE 30 HE2 -0.03 -0.09 -0.14 -0.04 7.38 7.08 1xcgB1 PHE 30 HZ -0.03 -0.08 -0.06 -0.04 7.32 7.11 1xcgB1 PRO 31 HA -0.16 -0.01 0.36 -0.51 4.44 4.12 1xcgB1 PRO 31 HB2 -0.34 0.09 -0.18 -0.04 2.28 1.82 1xcgB1 PRO 31 HB3 -0.25 0.06 0.14 -0.04 2.02 1.93 1xcgB1 PRO 31 HG2 -1.04 -0.03 0.06 -0.04 2.03 0.97 1xcgB1 PRO 31 HG3 -0.47 0.01 0.10 -0.04 2.03 1.63 1xcgB1 PRO 31 HD2 -1.27 0.02 0.17 -0.04 3.68 2.56 1xcgB1 PRO 31 HD3 -0.36 0.20 0.15 -0.04 3.65 3.60 1xcgB1 GLU 32 H -0.03 0.10 0.19 -0.55 8.60 8.32 1xcgB1 GLU 32 HA 0.12 0.10 0.33 -0.75 4.29 4.08 1xcgB1 GLU 32 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 1xcgB1 GLU 32 HB3 0.03 -0.07 0.15 -0.04 1.99 2.06 1xcgB1 GLU 32 HG2 0.09 0.03 0.02 -0.04 2.34 2.45 1xcgB1 GLU 32 HG3 0.05 0.00 0.03 -0.04 2.34 2.38 1xcgB1 VAL 33 H 0.03 0.07 0.08 -0.55 8.24 7.86 1xcgB1 VAL 33 HA 0.05 0.13 0.35 -0.75 4.13 3.90 1xcgB1 VAL 33 HB 0.05 0.03 0.00 -0.04 2.12 2.16 1xcgB1 VAL 33 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 1xcgB1 VAL 33 HG23 0.03 -0.00 0.06 -0.04 0.95 0.99 1xcgB1 TYR 34 H 0.05 0.08 -0.29 -0.55 8.29 7.58 1xcgB1 TYR 34 HA -0.03 0.13 0.61 -0.75 4.56 4.51 1xcgB1 TYR 34 HB2 -0.02 0.09 -0.19 -0.04 3.06 2.89 1xcgB1 TYR 34 HB3 -0.04 -0.05 -0.07 -0.04 2.98 2.78 1xcgB1 TYR 34 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 1xcgB1 TYR 34 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.66 1xcgB1 VAL 35 H -0.44 0.16 0.01 -0.55 8.24 7.42 1xcgB1 VAL 35 HA -0.40 0.19 0.79 -0.75 4.13 3.96 1xcgB1 VAL 35 HB -0.27 -0.05 0.11 -0.04 2.12 1.87 1xcgB1 VAL 35 HG13 -0.23 0.01 -0.11 -0.04 0.97 0.60 1xcgB1 VAL 35 HG23 -0.26 0.02 -0.05 -0.04 0.95 0.62 1xcgB1 PRO 36 HA -0.19 0.01 0.45 -0.51 4.44 4.20 1xcgB1 PRO 36 HB2 -0.05 0.04 -0.09 -0.04 2.28 2.14 1xcgB1 PRO 36 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1xcgB1 PRO 36 HG2 -0.06 0.07 0.06 -0.04 2.03 2.06 1xcgB1 PRO 36 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 1xcgB1 PRO 36 HD2 -0.22 0.04 0.19 -0.04 3.68 3.65 1xcgB1 PRO 36 HD3 -0.26 0.47 0.37 -0.04 3.65 4.19 1xcgB1 THR 37 H 0.01 0.14 0.17 -0.55 8.28 8.05 1xcgB1 THR 37 HA -0.02 0.07 0.65 -0.75 4.39 4.34 1xcgB1 THR 37 HB 0.04 0.01 0.12 -0.04 4.32 4.45 1xcgB1 THR 37 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 1xcgB1 VAL 38 H 0.02 0.06 -0.04 -0.55 8.24 7.73 1xcgB1 VAL 38 HA 0.04 0.16 0.64 -0.75 4.13 4.22 1xcgB1 VAL 38 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1xcgB1 VAL 38 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 1xcgB1 VAL 38 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.83 1xcgB1 PHE 39 H 0.14 0.21 0.10 -0.55 8.34 8.24 1xcgB1 PHE 39 HA -0.07 0.20 0.82 -0.75 4.62 4.81 1xcgB1 PHE 39 HB2 -0.05 0.01 -0.07 -0.04 3.15 3.00 1xcgB1 PHE 39 HB3 -0.02 -0.11 0.12 -0.04 3.06 3.00 1xcgB1 PHE 39 HD2 -0.06 -0.09 -0.19 -0.04 7.28 6.90 1xcgB1 PHE 39 HE2 -0.06 0.07 -0.17 -0.04 7.38 7.17 1xcgB1 PHE 39 HZ 0.07 0.01 -0.06 -0.04 7.32 7.30 1xcgB1 GLU 40 H -0.37 0.16 -0.02 -0.55 8.60 7.83 1xcgB1 GLU 40 HA -0.16 0.06 0.69 -0.75 4.29 4.12 1xcgB1 GLU 40 HB2 -0.26 -0.00 0.06 -0.04 2.09 1.85 1xcgB1 GLU 40 HB3 -0.20 0.14 -0.01 -0.04 1.99 1.87 1xcgB1 GLU 40 HG2 -0.12 0.02 0.01 -0.04 2.34 2.21 1xcgB1 GLU 40 HG3 -0.12 -0.09 -0.07 -0.04 2.34 2.02 1xcgB1 ASN 41 H -0.24 0.07 0.19 -0.55 8.53 8.00 1xcgB1 ASN 41 HA -0.29 0.28 0.62 -0.75 4.76 4.62 1xcgB1 ASN 41 HB2 -0.38 -0.08 0.16 -0.04 2.88 2.53 1xcgB1 ASN 41 HB3 -0.51 0.03 -0.01 -0.04 2.79 2.25 1xcgB1 ASN 41 HD21 -2.90 0.06 0.01 -0.04 7.03 4.16 1xcgB1 ASN 41 HD22 -1.24 -0.01 -0.01 -0.04 7.74 6.44 1xcgB1 TYR 42 H -0.00 0.42 0.38 -0.55 8.29 8.54 1xcgB1 TYR 42 HA -0.16 0.12 0.97 -0.75 4.56 4.74 1xcgB1 TYR 42 HB2 -0.44 0.18 -0.18 -0.04 3.06 2.58 1xcgB1 TYR 42 HB3 -0.21 -0.06 0.06 -0.04 2.98 2.74 1xcgB1 TYR 42 HD2 -0.03 -0.03 -0.09 -0.04 7.15 6.97 1xcgB1 TYR 42 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 1xcgB1 VAL 43 H -0.76 0.19 0.16 -0.55 8.24 7.28 1xcgB1 VAL 43 HA -0.16 0.23 0.76 -0.75 4.13 4.20 1xcgB1 VAL 43 HB -0.30 -0.03 0.14 -0.04 2.12 1.89 1xcgB1 VAL 43 HG13 -0.10 0.00 -0.26 -0.04 0.97 0.56 1xcgB1 VAL 43 HG23 -0.10 0.00 -0.11 -0.04 0.95 0.70 1xcgB1 ALA 44 H -0.07 0.87 0.40 -0.55 8.40 9.05 1xcgB1 ALA 44 HA -0.09 0.12 0.89 -0.75 4.34 4.51 1xcgB1 ALA 44 HB3 0.07 0.00 0.02 -0.04 1.41 1.47 1xcgB1 ASP 45 H -0.01 0.17 0.18 -0.55 8.40 8.20 1xcgB1 ASP 45 HA -0.01 0.27 0.98 -0.75 4.63 5.12 1xcgB1 ASP 45 HB2 0.00 -0.01 0.20 -0.04 2.71 2.85 1xcgB1 ASP 45 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.63 1xcgB1 ILE 46 H 0.02 0.68 0.33 -0.55 8.25 8.73 1xcgB1 ILE 46 HA 0.03 0.11 0.91 -0.75 4.18 4.47 1xcgB1 ILE 46 HB 0.04 0.01 -0.27 -0.04 1.89 1.63 1xcgB1 ILE 46 HG12 0.05 0.02 -0.34 -0.04 1.49 1.18 1xcgB1 ILE 46 HG13 0.05 -0.04 -0.01 -0.04 1.21 1.17 1xcgB1 ILE 46 HG23 0.05 0.03 -0.06 -0.04 0.93 0.91 1xcgB1 ILE 46 HD13 0.11 -0.01 -0.29 -0.04 0.88 0.65 1xcgB1 GLU 47 H 0.03 0.15 0.13 -0.55 8.60 8.36 1xcgB1 GLU 47 HA 0.02 0.46 1.09 -0.75 4.29 5.11 1xcgB1 GLU 47 HB2 0.02 -0.02 -0.08 -0.04 2.09 1.96 1xcgB1 GLU 47 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1xcgB1 GLU 47 HG2 0.02 -0.07 -0.29 -0.04 2.34 1.95 1xcgB1 GLU 47 HG3 0.01 0.03 -0.42 -0.04 2.34 1.92 1xcgB1 VAL 48 H 0.02 0.64 0.25 -0.55 8.24 8.60 1xcgB1 VAL 48 HA 0.03 0.08 0.68 -0.75 4.13 4.16 1xcgB1 VAL 48 HB 0.03 -0.01 -0.01 -0.04 2.12 2.09 1xcgB1 VAL 48 HG13 0.04 0.02 -0.14 -0.04 0.97 0.85 1xcgB1 VAL 48 HG23 0.03 0.03 -0.16 -0.04 0.95 0.80 1xcgB1 ASP 49 H 0.03 0.14 0.10 -0.55 8.40 8.12 1xcgB1 ASP 49 HA 0.02 0.01 0.31 -0.75 4.63 4.21 1xcgB1 ASP 49 HB2 0.02 0.15 -0.12 -0.04 2.71 2.72 1xcgB1 ASP 49 HB3 0.02 0.03 0.18 -0.04 2.70 2.89 1xcgB1 GLY 50 H 0.02 -0.02 -0.35 -0.55 8.43 7.53 1xcgB1 GLY 50 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 1xcgB1 GLY 50 HA3 0.01 0.12 0.62 -0.51 4.01 4.26 1xcgB1 LYS 51 H 0.02 0.63 -0.06 -0.55 8.42 8.45 1xcgB1 LYS 51 HA 0.01 0.17 1.00 -0.75 4.32 4.75 1xcgB1 LYS 51 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 1xcgB1 LYS 51 HB3 0.01 0.07 -0.10 -0.04 1.79 1.73 1xcgB1 LYS 51 HG2 0.01 0.01 -0.12 -0.04 1.46 1.31 1xcgB1 LYS 51 HG3 0.01 0.02 -0.18 -0.04 1.46 1.27 1xcgB1 LYS 51 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1xcgB1 LYS 51 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1xcgB1 LYS 51 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1xcgB1 LYS 51 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1xcgB1 GLN 52 H 0.01 0.15 0.14 -0.55 8.47 8.22 1xcgB1 GLN 52 HA 0.01 0.08 0.68 -0.75 4.36 4.38 1xcgB1 GLN 52 HB2 0.00 -0.00 0.09 -0.04 2.15 2.20 1xcgB1 GLN 52 HB3 0.00 0.01 -0.00 -0.04 2.02 1.99 1xcgB1 GLN 52 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1xcgB1 GLN 52 HG3 0.01 0.02 0.03 -0.04 2.39 2.40 1xcgB1 GLN 52 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1xcgB1 GLN 52 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 1xcgB1 VAL 53 H 0.01 0.48 0.31 -0.55 8.24 8.49 1xcgB1 VAL 53 HA 0.01 0.26 0.99 -0.75 4.13 4.64 1xcgB1 VAL 53 HB 0.02 -0.02 0.08 -0.04 2.12 2.17 1xcgB1 VAL 53 HG13 0.02 -0.00 -0.32 -0.04 0.97 0.63 1xcgB1 VAL 53 HG23 0.01 0.01 -0.29 -0.04 0.95 0.64 1xcgB1 GLU 54 H 0.00 0.61 0.21 -0.55 8.60 8.88 1xcgB1 GLU 54 HA -0.02 0.14 0.82 -0.75 4.29 4.48 1xcgB1 GLU 54 HB2 -0.00 0.00 0.13 -0.04 2.09 2.19 1xcgB1 GLU 54 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.88 1xcgB1 GLU 54 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.18 1xcgB1 GLU 54 HG3 -0.01 0.01 -0.09 -0.04 2.34 2.20 1xcgB1 LEU 55 H 0.01 0.81 0.22 -0.55 8.37 8.86 1xcgB1 LEU 55 HA 0.06 0.22 0.82 -0.75 4.35 4.70 1xcgB1 LEU 55 HB2 0.06 0.04 0.01 -0.04 1.64 1.71 1xcgB1 LEU 55 HB3 0.09 -0.12 0.07 -0.04 1.64 1.64 1xcgB1 LEU 55 HG 0.09 -0.00 -0.14 -0.04 1.64 1.54 1xcgB1 LEU 55 HD13 0.23 -0.03 -0.18 -0.04 0.93 0.91 1xcgB1 LEU 55 HD23 0.09 0.03 -0.24 -0.04 0.89 0.73 1xcgB1 ALA 56 H 0.12 0.86 0.40 -0.55 8.40 9.23 1xcgB1 ALA 56 HA 0.08 0.10 0.67 -0.75 4.34 4.43 1xcgB1 ALA 56 HB3 0.26 -0.01 0.07 -0.04 1.41 1.68 1xcgB1 LEU 57 H 0.19 0.98 0.50 -0.55 8.37 9.49 1xcgB1 LEU 57 HA 0.36 0.17 0.92 -0.75 4.35 5.05 1xcgB1 LEU 57 HB2 0.55 -0.02 0.18 -0.04 1.64 2.31 1xcgB1 LEU 57 HB3 0.27 -0.08 -0.02 -0.04 1.64 1.77 1xcgB1 LEU 57 HG 0.20 0.17 0.04 -0.04 1.64 2.02 1xcgB1 LEU 57 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.02 1xcgB1 LEU 57 HD23 0.25 -0.01 -0.18 -0.04 0.89 0.91 1xcgB1 TRP 58 H 0.50 0.54 0.32 -0.55 7.97 8.77 1xcgB1 TRP 58 HA 0.16 0.07 1.00 -0.75 4.62 5.10 1xcgB1 TRP 58 HB2 0.07 0.02 0.30 -0.04 3.23 3.58 1xcgB1 TRP 58 HB3 0.06 0.05 0.01 -0.04 3.23 3.31 1xcgB1 TRP 58 HD1 0.08 0.08 -0.36 -0.04 7.22 6.97 1xcgB1 TRP 58 HE1 0.04 -0.04 -0.13 -0.04 10.20 10.03 1xcgB1 TRP 58 HE3 0.01 -0.03 0.01 -0.04 7.59 7.55 1xcgB1 TRP 58 HZ2 0.02 -0.02 -0.06 -0.04 7.44 7.33 1xcgB1 TRP 58 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 1xcgB1 TRP 58 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1xcgB1 ASP 59 H 0.26 0.19 0.14 -0.55 8.40 8.45 1xcgB1 ASP 59 HA 0.10 0.07 0.76 -0.75 4.63 4.80 1xcgB1 ASP 59 HB2 0.23 0.08 0.07 -0.04 2.71 3.05 1xcgB1 ASP 59 HB3 0.16 0.12 0.10 -0.04 2.70 3.04 1xcgB1 THR 60 H 0.04 0.04 0.18 -0.55 8.28 7.98 1xcgB1 THR 60 HA 0.08 0.29 0.78 -0.75 4.39 4.78 1xcgB1 THR 60 HB 0.02 -0.09 0.14 -0.04 4.32 4.35 1xcgB1 THR 60 HG23 0.05 0.04 -0.19 -0.04 1.22 1.08 1xcgB1 ALA 61 H 0.04 0.01 0.08 -0.55 8.40 7.98 1xcgB1 ALA 61 HA 0.03 -0.05 0.57 -0.75 4.34 4.14 1xcgB1 ALA 61 HB3 0.03 -0.00 0.15 -0.04 1.41 1.54 1xcgB1 GLY 62 H 0.08 0.02 0.26 -0.55 8.43 8.24 1xcgB1 GLY 62 HA2 0.11 -0.02 0.38 -0.51 4.01 3.97 1xcgB1 GLY 62 HA3 0.09 0.29 0.82 -0.51 4.01 4.70 1xcgB1 GLN 63 H 0.11 0.52 0.04 -0.55 8.47 8.60 1xcgB1 GLN 63 HA 0.28 0.16 0.63 -0.75 4.36 4.68 1xcgB1 GLN 63 HB2 0.10 0.16 0.09 -0.04 2.15 2.46 1xcgB1 GLN 63 HB3 0.12 -0.02 0.11 -0.04 2.02 2.18 1xcgB1 GLN 63 HG2 0.09 -0.01 -0.15 -0.04 2.40 2.29 1xcgB1 GLN 63 HG3 0.09 -0.02 -0.29 -0.04 2.39 2.12 1xcgB1 GLN 63 HE21 0.11 0.12 0.05 -0.04 6.97 7.20 1xcgB1 GLN 63 HE22 0.08 -0.04 -0.06 -0.04 7.69 7.62 1xcgB1 GLU 64 H 0.13 -0.02 -0.16 -0.55 8.60 8.00 1xcgB1 GLU 64 HA 0.35 0.18 0.20 -0.75 4.29 4.26 1xcgB1 GLU 64 HB2 0.11 -0.05 0.09 -0.04 2.09 2.20 1xcgB1 GLU 64 HB3 0.24 0.05 0.06 -0.04 1.99 2.29 1xcgB1 GLU 64 HG2 0.21 -0.15 0.09 -0.04 2.34 2.44 1xcgB1 GLU 64 HG3 0.26 0.20 0.03 -0.04 2.34 2.79 1xcgB1 ASP 65 H -0.17 0.06 -0.23 -0.55 8.40 7.51 1xcgB1 ASP 65 HA -0.18 0.21 0.73 -0.75 4.63 4.64 1xcgB1 ASP 65 HB2 -0.87 0.02 0.02 -0.04 2.71 1.84 1xcgB1 ASP 65 HB3 -0.45 0.04 0.11 -0.04 2.70 2.36 1xcgB1 TYR 66 H -0.06 0.30 -0.36 -0.55 8.29 7.63 1xcgB1 TYR 66 HA 0.02 0.16 0.84 -0.75 4.56 4.83 1xcgB1 TYR 66 HB2 0.03 0.04 0.21 -0.04 3.06 3.29 1xcgB1 TYR 66 HB3 0.02 -0.02 0.10 -0.04 2.98 3.04 1xcgB1 TYR 66 HD2 0.03 0.05 0.03 -0.04 7.15 7.21 1xcgB1 TYR 66 HE2 0.03 0.06 0.01 -0.04 6.85 6.90 1xcgB1 ASP 67 H 0.05 0.29 0.11 -0.55 8.40 8.29 1xcgB1 ASP 67 HA 0.05 0.11 0.19 -0.75 4.63 4.23 1xcgB1 ASP 67 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 1xcgB1 ASP 67 HB3 0.04 0.06 0.08 -0.04 2.70 2.83 1xcgB1 ARG 68 H 0.09 -0.02 -0.35 -0.55 8.46 7.62 1xcgB1 ARG 68 HA 0.03 0.30 1.01 -0.75 4.34 4.92 1xcgB1 ARG 68 HB2 0.05 -0.05 0.02 -0.04 1.90 1.88 1xcgB1 ARG 68 HB3 0.04 0.05 0.10 -0.04 1.80 1.94 1xcgB1 ARG 68 HG2 0.05 -0.09 -0.21 -0.04 1.67 1.38 1xcgB1 ARG 68 HG3 0.05 0.01 -0.03 -0.04 1.67 1.65 1xcgB1 ARG 68 HD2 0.08 0.18 0.00 -0.04 3.22 3.45 1xcgB1 ARG 68 HD3 0.08 -0.01 -0.06 -0.04 3.22 3.19 1xcgB1 LEU 69 H 0.09 0.15 -0.07 -0.55 8.37 7.99 1xcgB1 LEU 69 HA -0.00 0.18 0.82 -0.75 4.35 4.60 1xcgB1 LEU 69 HB2 0.10 0.04 0.14 -0.04 1.64 1.89 1xcgB1 LEU 69 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 1xcgB1 LEU 69 HG 0.05 -0.11 -0.01 -0.04 1.64 1.52 1xcgB1 LEU 69 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.75 1xcgB1 LEU 69 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 1xcgB1 ARG 70 H 0.02 0.31 -0.01 -0.55 8.46 8.23 1xcgB1 ARG 70 HA -0.09 0.01 0.33 -0.75 4.34 3.83 1xcgB1 ARG 70 HB2 0.03 0.07 0.06 -0.04 1.90 2.02 1xcgB1 ARG 70 HB3 -0.07 0.01 -0.14 -0.04 1.80 1.56 1xcgB1 ARG 70 HG2 0.07 -0.10 0.01 -0.04 1.67 1.61 1xcgB1 ARG 70 HG3 0.13 0.26 0.07 -0.04 1.67 2.10 1xcgB1 ARG 70 HD2 0.43 -0.04 -0.09 -0.04 3.22 3.48 1xcgB1 ARG 70 HD3 0.44 -0.08 -0.16 -0.04 3.22 3.38 1xcgB1 PRO 71 HA -0.60 0.08 0.32 -0.51 4.44 3.73 1xcgB1 PRO 71 HB2 -0.34 0.06 -0.11 -0.04 2.28 1.85 1xcgB1 PRO 71 HB3 -1.47 0.06 0.05 -0.04 2.02 0.62 1xcgB1 PRO 71 HG2 -0.16 0.05 0.07 -0.04 2.03 1.96 1xcgB1 PRO 71 HG3 -0.43 0.04 0.05 -0.04 2.03 1.65 1xcgB1 PRO 71 HD2 -0.11 0.11 -0.62 -0.04 3.68 3.02 1xcgB1 PRO 71 HD3 -0.08 0.09 -0.09 -0.04 3.65 3.52 1xcgB1 LEU 72 H -0.17 0.24 -0.65 -0.55 8.37 7.24 1xcgB1 LEU 72 HA -0.07 0.03 0.37 -0.75 4.35 3.94 1xcgB1 LEU 72 HB2 -0.03 0.15 0.07 -0.04 1.64 1.79 1xcgB1 LEU 72 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 1xcgB1 LEU 72 HG -0.05 0.08 0.05 -0.04 1.64 1.68 1xcgB1 LEU 72 HD13 0.00 -0.03 0.07 -0.04 0.93 0.93 1xcgB1 LEU 72 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1xcgB1 SER 73 H -0.30 0.49 -0.34 -0.55 8.46 7.77 1xcgB1 SER 73 HA -0.06 0.07 0.47 -0.75 4.49 4.21 1xcgB1 SER 73 HB2 -0.29 0.05 -0.02 -0.04 3.95 3.64 1xcgB1 SER 73 HB3 0.04 -0.06 0.04 -0.04 3.93 3.91 1xcgB1 TYR 74 H -0.22 0.42 -0.34 -0.55 8.29 7.60 1xcgB1 TYR 74 HA -0.17 0.01 0.23 -0.75 4.56 3.88 1xcgB1 TYR 74 HB2 -0.15 0.20 0.13 -0.04 3.06 3.20 1xcgB1 TYR 74 HB3 0.01 0.05 -0.11 -0.04 2.98 2.89 1xcgB1 TYR 74 HD2 -0.29 0.03 -0.12 -0.04 7.15 6.74 1xcgB1 TYR 74 HE2 0.05 -0.05 -0.19 -0.04 6.85 6.62 1xcgB1 PRO 75 HA 0.01 0.04 0.46 -0.51 4.44 4.45 1xcgB1 PRO 75 HB2 -0.03 0.00 -0.01 -0.04 2.28 2.20 1xcgB1 PRO 75 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1xcgB1 PRO 75 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1xcgB1 PRO 75 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1xcgB1 PRO 75 HD2 -0.09 0.23 -0.20 -0.04 3.68 3.58 1xcgB1 PRO 75 HD3 -0.02 0.28 0.09 -0.04 3.65 3.96 1xcgB1 ASP 76 H -0.02 0.14 0.21 -0.55 8.40 8.18 1xcgB1 ASP 76 HA -0.03 0.03 0.33 -0.75 4.63 4.20 1xcgB1 ASP 76 HB2 -0.06 0.19 0.00 -0.04 2.71 2.80 1xcgB1 ASP 76 HB3 -0.02 -0.04 0.16 -0.04 2.70 2.75 1xcgB1 THR 77 H -0.08 0.26 -0.21 -0.55 8.28 7.70 1xcgB1 THR 77 HA -0.15 -0.04 0.41 -0.75 4.39 3.86 1xcgB1 THR 77 HB -0.06 0.02 0.02 -0.04 4.32 4.25 1xcgB1 THR 77 HG23 -0.08 -0.08 -0.18 -0.04 1.22 0.84 1xcgB1 ASP 78 H -0.06 0.43 0.40 -0.55 8.40 8.63 1xcgB1 ASP 78 HA -0.05 0.20 0.82 -0.75 4.63 4.85 1xcgB1 ASP 78 HB2 -0.02 0.01 0.24 -0.04 2.71 2.89 1xcgB1 ASP 78 HB3 -0.04 0.07 0.16 -0.04 2.70 2.86 1xcgB1 VAL 79 H -0.05 0.25 0.27 -0.55 8.24 8.16 1xcgB1 VAL 79 HA -0.07 0.31 0.48 -0.75 4.13 4.09 1xcgB1 VAL 79 HB -0.10 0.17 -0.13 -0.04 2.12 2.01 1xcgB1 VAL 79 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.68 1xcgB1 VAL 79 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.62 1xcgB1 ILE 80 H -0.05 0.70 0.24 -0.55 8.25 8.59 1xcgB1 ILE 80 HA -0.02 0.23 1.02 -0.75 4.18 4.66 1xcgB1 ILE 80 HB -0.02 0.08 0.14 -0.04 1.89 2.06 1xcgB1 ILE 80 HG12 -0.04 -0.05 -0.29 -0.04 1.49 1.07 1xcgB1 ILE 80 HG13 -0.06 0.11 -0.08 -0.04 1.21 1.14 1xcgB1 ILE 80 HG23 0.00 -0.04 -0.21 -0.04 0.93 0.65 1xcgB1 ILE 80 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.76 1xcgB1 LEU 81 H -0.03 0.43 0.14 -0.55 8.37 8.36 1xcgB1 LEU 81 HA -0.08 0.19 0.87 -0.75 4.35 4.58 1xcgB1 LEU 81 HB2 -0.08 0.01 0.10 -0.04 1.64 1.63 1xcgB1 LEU 81 HB3 -0.12 -0.08 0.05 -0.04 1.64 1.44 1xcgB1 LEU 81 HG -0.27 0.04 -0.15 -0.04 1.64 1.22 1xcgB1 LEU 81 HD13 -0.48 -0.03 -0.15 -0.04 0.93 0.22 1xcgB1 LEU 81 HD23 -0.30 0.02 -0.15 -0.04 0.89 0.42 1xcgB1 MET 82 H -0.00 0.51 0.11 -0.55 8.47 8.54 1xcgB1 MET 82 HA -0.07 0.16 0.86 -0.75 4.52 4.72 1xcgB1 MET 82 HB2 0.05 0.06 0.02 -0.04 2.15 2.24 1xcgB1 MET 82 HB3 0.09 -0.09 0.07 -0.04 2.03 2.06 1xcgB1 MET 82 HG2 0.05 -0.00 -0.11 -0.04 2.63 2.53 1xcgB1 MET 82 HG3 0.06 0.00 -0.10 -0.04 2.56 2.48 1xcgB1 MET 82 HE3 0.11 0.08 -0.19 -0.04 2.10 2.06 1xcgB1 CYS 83 H -0.13 0.80 0.46 -0.55 8.50 9.09 1xcgB1 CYS 83 HA -0.02 0.31 1.08 -0.75 4.58 5.19 1xcgB1 CYS 83 HB2 -0.11 -0.07 0.03 -0.04 2.97 2.77 1xcgB1 CYS 83 HB3 -0.10 0.00 0.03 -0.04 2.97 2.86 1xcgB1 PHE 84 H -0.17 0.62 0.44 -0.55 8.34 8.68 1xcgB1 PHE 84 HA 0.03 0.06 0.37 -0.75 4.62 4.33 1xcgB1 PHE 84 HB2 0.06 -0.15 -0.16 -0.04 3.15 2.86 1xcgB1 PHE 84 HB3 0.07 0.17 -0.10 -0.04 3.06 3.17 1xcgB1 PHE 84 HD2 0.07 0.06 -0.30 -0.04 7.28 7.07 1xcgB1 PHE 84 HE2 0.20 0.02 -0.22 -0.04 7.38 7.33 1xcgB1 PHE 84 HZ 0.26 -0.03 -0.08 -0.04 7.32 7.43 1xcgB1 SER 85 H 0.22 0.20 0.12 -0.55 8.46 8.44 1xcgB1 SER 85 HA -0.13 0.19 1.00 -0.75 4.49 4.79 1xcgB1 SER 85 HB2 0.01 0.03 -0.03 -0.04 3.95 3.91 1xcgB1 SER 85 HB3 0.06 0.01 0.10 -0.04 3.93 4.05 1xcgB1 ILE 86 H -0.10 0.68 0.12 -0.55 8.25 8.39 1xcgB1 ILE 86 HA 0.23 0.02 0.31 -0.75 4.18 3.99 1xcgB1 ILE 86 HB -0.01 0.13 -0.08 -0.04 1.89 1.89 1xcgB1 ILE 86 HG12 0.17 0.05 -0.04 -0.04 1.49 1.63 1xcgB1 ILE 86 HG13 -0.16 -0.11 -0.05 -0.04 1.21 0.86 1xcgB1 ILE 86 HG23 0.06 0.04 -0.09 -0.04 0.93 0.90 1xcgB1 ILE 86 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 1xcgB1 ASP 87 H 0.03 0.06 -0.32 -0.55 8.40 7.63 1xcgB1 ASP 87 HA 0.04 0.18 0.62 -0.75 4.63 4.71 1xcgB1 ASP 87 HB2 0.01 0.04 0.14 -0.04 2.71 2.87 1xcgB1 ASP 87 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 1xcgB1 SER 88 H 0.11 0.57 -0.50 -0.55 8.46 8.09 1xcgB1 SER 88 HA 0.05 0.22 0.70 -0.75 4.49 4.71 1xcgB1 SER 88 HB2 0.05 0.16 -0.04 -0.04 3.95 4.08 1xcgB1 SER 88 HB3 0.08 -0.04 0.08 -0.04 3.93 4.01 1xcgB1 PRO 89 HA 0.05 0.01 0.43 -0.51 4.44 4.42 1xcgB1 PRO 89 HB2 0.01 0.08 0.01 -0.04 2.28 2.33 1xcgB1 PRO 89 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 1xcgB1 PRO 89 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1xcgB1 PRO 89 HG3 0.02 0.10 0.04 -0.04 2.03 2.15 1xcgB1 PRO 89 HD2 0.04 0.15 0.03 -0.04 3.68 3.86 1xcgB1 PRO 89 HD3 0.05 0.21 -0.10 -0.04 3.65 3.77 1xcgB1 ASP 90 H 0.04 0.09 -0.47 -0.55 8.40 7.52 1xcgB1 ASP 90 HA 0.03 0.14 0.58 -0.75 4.63 4.62 1xcgB1 ASP 90 HB2 0.05 -0.06 0.07 -0.04 2.71 2.73 1xcgB1 ASP 90 HB3 0.05 0.03 -0.03 -0.04 2.70 2.71 1xcgB1 SER 91 H 0.10 0.26 0.03 -0.55 8.46 8.30 1xcgB1 SER 91 HA 0.17 0.03 0.40 -0.75 4.49 4.33 1xcgB1 SER 91 HB2 0.20 -0.02 0.19 -0.04 3.95 4.27 1xcgB1 SER 91 HB3 0.14 0.02 0.21 -0.04 3.93 4.25 1xcgB1 LEU 92 H 0.07 0.21 -0.37 -0.55 8.37 7.73 1xcgB1 LEU 92 HA -0.20 0.06 0.45 -0.75 4.35 3.91 1xcgB1 LEU 92 HB2 -0.34 -0.07 0.01 -0.04 1.64 1.20 1xcgB1 LEU 92 HB3 -0.12 0.14 0.11 -0.04 1.64 1.72 1xcgB1 LEU 92 HG -0.27 0.06 -0.18 -0.04 1.64 1.21 1xcgB1 LEU 92 HD13 -1.18 -0.01 -0.03 -0.04 0.93 -0.33 1xcgB1 LEU 92 HD23 -0.22 0.01 -0.09 -0.04 0.89 0.54 1xcgB1 GLU 93 H -0.01 0.46 -0.01 -0.55 8.60 8.49 1xcgB1 GLU 93 HA -0.04 0.06 0.49 -0.75 4.29 4.05 1xcgB1 GLU 93 HB2 -0.02 0.05 0.19 -0.04 2.09 2.27 1xcgB1 GLU 93 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 1xcgB1 GLU 93 HG2 -0.02 0.00 0.04 -0.04 2.34 2.32 1xcgB1 GLU 93 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1xcgB1 ASN 94 H 0.06 0.39 -0.38 -0.55 8.53 8.04 1xcgB1 ASN 94 HA -0.01 0.03 0.49 -0.75 4.76 4.51 1xcgB1 ASN 94 HB2 0.15 0.12 0.12 -0.04 2.88 3.22 1xcgB1 ASN 94 HB3 0.26 -0.06 0.02 -0.04 2.79 2.97 1xcgB1 ASN 94 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 1xcgB1 ASN 94 HD22 0.20 -0.07 0.02 -0.04 7.74 7.84 1xcgB1 ILE 95 H 0.08 0.42 -0.37 -0.55 8.25 7.83 1xcgB1 ILE 95 HA 0.31 -0.05 0.49 -0.75 4.18 4.18 1xcgB1 ILE 95 HB -0.01 0.24 0.20 -0.04 1.89 2.29 1xcgB1 ILE 95 HG12 0.15 0.01 -0.12 -0.04 1.49 1.49 1xcgB1 ILE 95 HG13 0.23 -0.06 -0.05 -0.04 1.21 1.29 1xcgB1 ILE 95 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.79 1xcgB1 ILE 95 HD13 0.22 0.02 -0.17 -0.04 0.88 0.91 1xcgB1 PRO 96 HA 0.02 0.07 0.40 -0.51 4.44 4.42 1xcgB1 PRO 96 HB2 -0.02 0.04 -0.05 -0.04 2.28 2.21 1xcgB1 PRO 96 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1xcgB1 PRO 96 HG2 -0.02 0.20 0.13 -0.04 2.03 2.30 1xcgB1 PRO 96 HG3 -0.04 -0.02 0.08 -0.04 2.03 2.01 1xcgB1 PRO 96 HD2 -0.01 0.16 0.00 -0.04 3.68 3.79 1xcgB1 PRO 96 HD3 -0.03 0.07 0.14 -0.04 3.65 3.78 1xcgB1 GLU 97 H -0.01 0.19 -0.42 -0.55 8.60 7.81 1xcgB1 GLU 97 HA -0.05 0.11 0.40 -0.75 4.29 4.00 1xcgB1 GLU 97 HB2 -0.04 0.03 0.05 -0.04 2.09 2.08 1xcgB1 GLU 97 HB3 -0.05 -0.06 0.09 -0.04 1.99 1.93 1xcgB1 GLU 97 HG2 -0.06 -0.06 -0.06 -0.04 2.34 2.12 1xcgB1 GLU 97 HG3 -0.09 0.01 -0.21 -0.04 2.34 2.02 1xcgB1 LYS 98 H -0.14 0.53 0.08 -0.55 8.42 8.34 1xcgB1 LYS 98 HA -0.25 0.23 1.06 -0.75 4.32 4.60 1xcgB1 LYS 98 HB2 -0.41 -0.05 0.02 -0.04 1.87 1.40 1xcgB1 LYS 98 HB3 -0.89 0.00 0.19 -0.04 1.79 1.05 1xcgB1 LYS 98 HG2 -1.89 -0.03 -0.15 -0.04 1.46 -0.65 1xcgB1 LYS 98 HG3 -0.60 0.03 0.02 -0.04 1.46 0.86 1xcgB1 LYS 98 HD2 -0.39 0.01 0.01 -0.04 1.69 1.28 1xcgB1 LYS 98 HD3 -0.56 -0.07 0.00 -0.04 1.68 1.01 1xcgB1 LYS 98 HE2 -1.45 -0.03 -0.04 -0.04 2.99 1.43 1xcgB1 LYS 98 HE3 -0.41 0.02 -0.00 -0.04 2.99 2.56 1xcgB1 TRP 99 H -0.05 0.44 0.26 -0.55 7.97 8.07 1xcgB1 TRP 99 HA 0.06 0.04 0.12 -0.75 4.62 4.09 1xcgB1 TRP 99 HB2 0.05 0.07 0.10 -0.04 3.23 3.41 1xcgB1 TRP 99 HB3 0.06 -0.02 0.01 -0.04 3.23 3.23 1xcgB1 TRP 99 HD1 0.05 0.08 -0.16 -0.04 7.22 7.15 1xcgB1 TRP 99 HE1 0.05 -0.09 -0.09 -0.04 10.20 10.02 1xcgB1 TRP 99 HE3 0.13 0.06 -0.06 -0.04 7.59 7.67 1xcgB1 TRP 99 HZ2 0.04 -0.11 -0.17 -0.04 7.44 7.16 1xcgB1 TRP 99 HZ3 0.13 0.07 -0.07 -0.04 7.13 7.21 1xcgB1 TRP 99 HH2 0.05 -0.01 -0.04 -0.04 7.19 7.15 1xcgB1 THR 100 H 0.11 0.48 -0.05 -0.55 8.28 8.28 1xcgB1 THR 100 HA 0.11 0.11 0.71 -0.75 4.39 4.57 1xcgB1 THR 100 HB 0.06 0.04 0.03 -0.04 4.32 4.41 1xcgB1 THR 100 HG23 0.09 0.08 -0.19 -0.04 1.22 1.16 1xcgB1 PRO 101 HA 0.01 0.07 0.42 -0.51 4.44 4.42 1xcgB1 PRO 101 HB2 -0.03 0.01 -0.04 -0.04 2.28 2.18 1xcgB1 PRO 101 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1xcgB1 PRO 101 HG2 -0.05 0.15 -0.12 -0.04 2.03 1.97 1xcgB1 PRO 101 HG3 -0.03 0.13 -0.00 -0.04 2.03 2.08 1xcgB1 PRO 101 HD2 0.02 -0.17 -0.35 -0.04 3.68 3.14 1xcgB1 PRO 101 HD3 0.01 0.26 0.06 -0.04 3.65 3.93 1xcgB1 GLU 102 H 0.05 0.32 -0.42 -0.55 8.60 8.01 1xcgB1 GLU 102 HA 0.10 0.05 0.42 -0.75 4.29 4.10 1xcgB1 GLU 102 HB2 0.09 0.01 0.04 -0.04 2.09 2.20 1xcgB1 GLU 102 HB3 0.20 0.06 0.04 -0.04 1.99 2.25 1xcgB1 GLU 102 HG2 0.40 0.03 -0.30 -0.04 2.34 2.43 1xcgB1 GLU 102 HG3 0.56 -0.02 -0.02 -0.04 2.34 2.82 1xcgB1 VAL 103 H 0.11 0.44 -0.12 -0.55 8.24 8.12 1xcgB1 VAL 103 HA -0.22 0.01 0.40 -0.75 4.13 3.57 1xcgB1 VAL 103 HB 0.07 0.12 0.22 -0.04 2.12 2.49 1xcgB1 VAL 103 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.76 1xcgB1 VAL 103 HG23 0.03 -0.04 -0.02 -0.04 0.95 0.88 1xcgB1 LYS 104 H 0.02 0.73 -0.15 -0.55 8.42 8.47 1xcgB1 LYS 104 HA -0.02 0.11 0.33 -0.75 4.32 3.99 1xcgB1 LYS 104 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 1xcgB1 LYS 104 HB3 -0.01 -0.07 -0.01 -0.04 1.79 1.66 1xcgB1 LYS 104 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1xcgB1 LYS 104 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1xcgB1 LYS 104 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.51 1xcgB1 LYS 104 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 1xcgB1 LYS 104 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1xcgB1 LYS 104 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1xcgB1 HIS 105 H 0.05 0.32 -0.37 -0.55 8.41 7.87 1xcgB1 HIS 105 HA -0.15 0.04 0.54 -0.75 4.63 4.31 1xcgB1 HIS 105 HB2 -0.18 -0.02 0.10 -0.04 3.26 3.11 1xcgB1 HIS 105 HB3 -0.29 0.05 0.18 -0.04 3.20 3.10 1xcgB1 HIS 105 HD2 -0.18 -0.03 0.02 -0.04 6.97 6.73 1xcgB1 HIS 105 HE1 -0.47 -0.04 -0.04 -0.04 7.75 7.16 1xcgB1 PHE 106 H 0.08 0.46 -0.07 -0.55 8.34 8.26 1xcgB1 PHE 106 HA -0.02 0.10 0.62 -0.75 4.62 4.56 1xcgB1 PHE 106 HB2 -0.18 0.07 0.06 -0.04 3.15 3.06 1xcgB1 PHE 106 HB3 0.12 -0.03 0.04 -0.04 3.06 3.15 1xcgB1 PHE 106 HD2 0.18 0.08 0.03 -0.04 7.28 7.53 1xcgB1 PHE 106 HE2 0.14 -0.04 -0.00 -0.04 7.38 7.45 1xcgB1 PHE 106 HZ 0.08 -0.04 0.00 -0.04 7.32 7.32 1xcgB1 CYS 107 H -0.04 0.40 -0.31 -0.55 8.50 8.00 1xcgB1 CYS 107 HA -0.02 0.16 0.76 -0.75 4.58 4.73 1xcgB1 CYS 107 HB2 -0.08 0.01 0.17 -0.04 2.97 3.03 1xcgB1 CYS 107 HB3 -0.05 0.02 0.07 -0.04 2.97 2.96 1xcgB1 PRO 108 HA -0.04 0.05 0.44 -0.51 4.44 4.39 1xcgB1 PRO 108 HB2 -0.05 -0.05 -0.01 -0.04 2.28 2.14 1xcgB1 PRO 108 HB3 -0.08 0.06 0.12 -0.04 2.02 2.08 1xcgB1 PRO 108 HG2 -0.05 -0.02 0.02 -0.04 2.03 1.94 1xcgB1 PRO 108 HG3 -0.09 -0.00 0.02 -0.04 2.03 1.92 1xcgB1 PRO 108 HD2 -0.04 0.15 -0.23 -0.04 3.68 3.53 1xcgB1 PRO 108 HD3 -0.11 0.28 -0.36 -0.04 3.65 3.42 1xcgB1 ASN 109 H -0.02 0.08 0.18 -0.55 8.53 8.22 1xcgB1 ASN 109 HA -0.01 -0.03 0.30 -0.75 4.76 4.27 1xcgB1 ASN 109 HB2 -0.02 0.16 0.01 -0.04 2.88 3.00 1xcgB1 ASN 109 HB3 -0.01 -0.04 0.15 -0.04 2.79 2.85 1xcgB1 ASN 109 HD21 -0.02 -0.06 -0.12 -0.04 7.03 6.79 1xcgB1 ASN 109 HD22 -0.02 0.18 -0.31 -0.04 7.74 7.55 1xcgB1 VAL 110 H -0.03 0.37 -0.39 -0.55 8.24 7.65 1xcgB1 VAL 110 HA -0.04 0.21 0.73 -0.75 4.13 4.28 1xcgB1 VAL 110 HB -0.04 0.05 0.02 -0.04 2.12 2.10 1xcgB1 VAL 110 HG13 -0.05 0.02 -0.41 -0.04 0.97 0.48 1xcgB1 VAL 110 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.76 1xcgB1 PRO 111 HA 0.02 -0.00 0.40 -0.51 4.44 4.35 1xcgB1 PRO 111 HB2 -0.26 -0.13 -0.06 -0.04 2.28 1.79 1xcgB1 PRO 111 HB3 -0.18 0.02 0.13 -0.04 2.02 1.95 1xcgB1 PRO 111 HG2 -0.14 -0.04 0.14 -0.04 2.03 1.95 1xcgB1 PRO 111 HG3 -0.21 0.33 0.01 -0.04 2.03 2.12 1xcgB1 PRO 111 HD2 -0.07 0.19 0.27 -0.04 3.68 4.03 1xcgB1 PRO 111 HD3 -0.06 0.17 0.24 -0.04 3.65 3.96 1xcgB1 ILE 112 H 0.06 0.16 0.28 -0.55 8.25 8.21 1xcgB1 ILE 112 HA 0.00 0.26 0.98 -0.75 4.18 4.66 1xcgB1 ILE 112 HB 0.06 -0.01 0.11 -0.04 1.89 2.00 1xcgB1 ILE 112 HG12 0.02 -0.07 -0.05 -0.04 1.49 1.34 1xcgB1 ILE 112 HG13 0.01 0.27 -0.28 -0.04 1.21 1.17 1xcgB1 ILE 112 HG23 0.06 -0.05 -0.21 -0.04 0.93 0.68 1xcgB1 ILE 112 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 1xcgB1 ILE 113 H 0.00 0.64 0.33 -0.55 8.25 8.67 1xcgB1 ILE 113 HA 0.11 0.17 1.07 -0.75 4.18 4.77 1xcgB1 ILE 113 HB 0.07 0.03 -0.01 -0.04 1.89 1.94 1xcgB1 ILE 113 HG12 -0.10 -0.02 -0.07 -0.04 1.49 1.26 1xcgB1 ILE 113 HG13 -0.04 -0.05 -0.50 -0.04 1.21 0.57 1xcgB1 ILE 113 HG23 0.00 0.03 -0.21 -0.04 0.93 0.70 1xcgB1 ILE 113 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.52 1xcgB1 LEU 114 H 0.14 0.50 0.28 -0.55 8.37 8.75 1xcgB1 LEU 114 HA 0.14 0.29 0.91 -0.75 4.35 4.94 1xcgB1 LEU 114 HB2 0.19 0.03 0.04 -0.04 1.64 1.86 1xcgB1 LEU 114 HB3 0.44 -0.08 0.19 -0.04 1.64 2.15 1xcgB1 LEU 114 HG 0.61 -0.06 -0.25 -0.04 1.64 1.90 1xcgB1 LEU 114 HD13 0.22 0.06 -0.07 -0.04 0.93 1.10 1xcgB1 LEU 114 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1xcgB1 VAL 115 H 0.06 0.78 0.28 -0.55 8.24 8.81 1xcgB1 VAL 115 HA -0.18 0.33 1.01 -0.75 4.13 4.53 1xcgB1 VAL 115 HB -0.14 -0.07 -0.06 -0.04 2.12 1.82 1xcgB1 VAL 115 HG13 -0.18 -0.04 -0.33 -0.04 0.97 0.38 1xcgB1 VAL 115 HG23 -0.14 0.05 -0.30 -0.04 0.95 0.52 1xcgB1 GLY 116 H -0.34 0.61 0.31 -0.55 8.43 8.47 1xcgB1 GLY 116 HA2 -1.45 0.15 0.83 -0.51 4.01 3.03 1xcgB1 GLY 116 HA3 -0.67 -0.01 0.38 -0.51 4.01 3.20 1xcgB1 ASN 117 H -0.37 0.66 0.25 -0.55 8.53 8.53 1xcgB1 ASN 117 HA -0.14 0.15 0.82 -0.75 4.76 4.84 1xcgB1 ASN 117 HB2 -0.13 0.11 0.02 -0.04 2.88 2.84 1xcgB1 ASN 117 HB3 -0.10 0.10 0.04 -0.04 2.79 2.79 1xcgB1 ASN 117 HD21 -0.01 -0.10 -0.00 -0.04 7.03 6.88 1xcgB1 ASN 117 HD22 -0.04 0.26 -0.06 -0.04 7.74 7.86 1xcgB1 LYS 118 H -0.06 0.02 0.20 -0.55 8.42 8.03 1xcgB1 LYS 118 HA -0.04 -0.09 0.42 -0.75 4.32 3.85 1xcgB1 LYS 118 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.97 1xcgB1 LYS 118 HB3 -0.02 0.04 0.13 -0.04 1.79 1.90 1xcgB1 LYS 118 HG2 -0.02 -0.05 -0.06 -0.04 1.46 1.28 1xcgB1 LYS 118 HG3 -0.03 0.03 -0.30 -0.04 1.46 1.11 1xcgB1 LYS 118 HD2 0.01 0.06 -0.06 -0.04 1.69 1.66 1xcgB1 LYS 118 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1xcgB1 LYS 118 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1xcgB1 LYS 118 HE3 0.00 -0.06 -0.13 -0.04 2.99 2.76 1xcgB1 LYS 119 H -0.06 0.57 0.05 -0.55 8.42 8.42 1xcgB1 LYS 119 HA -0.02 0.14 0.39 -0.75 4.32 4.08 1xcgB1 LYS 119 HB2 -0.03 0.06 0.03 -0.04 1.87 1.89 1xcgB1 LYS 119 HB3 -0.06 0.16 -0.02 -0.04 1.79 1.83 1xcgB1 LYS 119 HG2 -0.04 -0.12 -0.29 -0.04 1.46 0.97 1xcgB1 LYS 119 HG3 -0.02 0.01 -0.28 -0.04 1.46 1.12 1xcgB1 LYS 119 HD2 -0.05 0.02 -0.26 -0.04 1.69 1.36 1xcgB1 LYS 119 HD3 -0.04 -0.01 -0.26 -0.04 1.68 1.32 1xcgB1 LYS 119 HE2 -0.02 0.01 -0.11 -0.04 2.99 2.82 1xcgB1 LYS 119 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 1xcgB1 ASP 120 H -0.04 -0.02 -0.30 -0.55 8.40 7.49 1xcgB1 ASP 120 HA -0.02 0.15 0.37 -0.75 4.63 4.37 1xcgB1 ASP 120 HB2 -0.04 0.10 0.15 -0.04 2.71 2.87 1xcgB1 ASP 120 HB3 -0.05 -0.03 0.07 -0.04 2.70 2.66 1xcgB1 LEU 121 H -0.01 0.31 -1.05 -0.55 8.37 7.07 1xcgB1 LEU 121 HA 0.01 0.07 0.82 -0.75 4.35 4.49 1xcgB1 LEU 121 HB2 -0.00 0.20 0.01 -0.04 1.64 1.80 1xcgB1 LEU 121 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 1xcgB1 LEU 121 HG 0.02 -0.02 0.07 -0.04 1.64 1.67 1xcgB1 LEU 121 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1xcgB1 LEU 121 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1xcgB1 ARG 122 H 0.00 0.37 0.05 -0.55 8.46 8.33 1xcgB1 ARG 122 HA 0.02 0.14 0.62 -0.75 4.34 4.37 1xcgB1 ARG 122 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1xcgB1 ARG 122 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1xcgB1 ARG 122 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.58 1xcgB1 ARG 122 HG3 0.03 0.04 0.07 -0.04 1.67 1.76 1xcgB1 ARG 122 HD2 0.04 -0.07 0.01 -0.04 3.22 3.16 1xcgB1 ARG 122 HD3 0.05 0.24 -0.05 -0.04 3.22 3.41 1xcgB1 ASN 123 H 0.01 -0.03 -0.22 -0.55 8.53 7.74 1xcgB1 ASN 123 HA 0.01 0.29 0.76 -0.75 4.76 5.07 1xcgB1 ASN 123 HB2 0.00 -0.03 -0.03 -0.04 2.88 2.77 1xcgB1 ASN 123 HB3 0.01 0.02 0.09 -0.04 2.79 2.86 1xcgB1 ASN 123 HD21 0.01 0.04 -0.10 -0.04 7.03 6.94 1xcgB1 ASN 123 HD22 0.00 -0.05 -0.09 -0.04 7.74 7.56 1xcgB1 ASP 124 H 0.01 -0.00 -0.26 -0.55 8.40 7.60 1xcgB1 ASP 124 HA 0.02 0.09 0.63 -0.75 4.63 4.62 1xcgB1 ASP 124 HB2 0.02 0.12 0.21 -0.04 2.71 3.02 1xcgB1 ASP 124 HB3 0.02 0.04 0.14 -0.04 2.70 2.86 1xcgB1 GLU 125 H 0.04 0.16 0.20 -0.55 8.60 8.46 1xcgB1 GLU 125 HA 0.02 0.17 0.43 -0.75 4.29 4.16 1xcgB1 GLU 125 HB2 0.03 0.06 0.17 -0.04 2.09 2.30 1xcgB1 GLU 125 HB3 0.04 -0.02 0.08 -0.04 1.99 2.06 1xcgB1 GLU 125 HG2 0.02 -0.01 0.04 -0.04 2.34 2.36 1xcgB1 GLU 125 HG3 0.02 0.06 0.03 -0.04 2.34 2.40 1xcgB1 HIS 126 H 0.13 0.08 0.04 -0.55 8.41 8.11 1xcgB1 HIS 126 HA 0.01 0.11 0.43 -0.75 4.63 4.42 1xcgB1 HIS 126 HB2 0.00 0.04 0.12 -0.04 3.26 3.39 1xcgB1 HIS 126 HB3 0.00 -0.07 0.08 -0.04 3.20 3.17 1xcgB1 HIS 126 HD2 0.01 0.02 0.04 -0.04 6.97 6.99 1xcgB1 HIS 126 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1xcgB1 THR 127 H 0.04 -0.01 -0.36 -0.55 8.28 7.39 1xcgB1 THR 127 HA -0.15 0.05 0.45 -0.75 4.39 3.99 1xcgB1 THR 127 HB 0.00 0.09 0.08 -0.04 4.32 4.45 1xcgB1 THR 127 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.17 1xcgB1 ARG 128 H -0.01 0.46 -0.16 -0.55 8.46 8.20 1xcgB1 ARG 128 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1xcgB1 ARG 128 HB2 0.00 0.11 0.10 -0.04 1.90 2.07 1xcgB1 ARG 128 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 1xcgB1 ARG 128 HG2 0.00 -0.02 -0.08 -0.04 1.67 1.53 1xcgB1 ARG 128 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1xcgB1 ARG 128 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1xcgB1 ARG 128 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1xcgB1 ARG 129 H -0.03 0.45 -0.23 -0.55 8.46 8.10 1xcgB1 ARG 129 HA -0.01 0.04 0.41 -0.75 4.34 4.02 1xcgB1 ARG 129 HB2 -0.03 0.10 0.15 -0.04 1.90 2.08 1xcgB1 ARG 129 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 1xcgB1 ARG 129 HG2 0.01 -0.00 0.02 -0.04 1.67 1.65 1xcgB1 ARG 129 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 1xcgB1 ARG 129 HD2 0.03 0.00 -0.01 -0.04 3.22 3.19 1xcgB1 ARG 129 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 1xcgB1 GLU 130 H -0.12 0.40 -0.04 -0.55 8.60 8.29 1xcgB1 GLU 130 HA -0.05 -0.00 0.34 -0.75 4.29 3.82 1xcgB1 GLU 130 HB2 -0.12 0.13 0.17 -0.04 2.09 2.24 1xcgB1 GLU 130 HB3 -0.08 -0.06 0.06 -0.04 1.99 1.88 1xcgB1 GLU 130 HG2 -0.38 0.33 0.18 -0.04 2.34 2.43 1xcgB1 GLU 130 HG3 -0.31 -0.08 0.04 -0.04 2.34 1.95 1xcgB1 LEU 131 H -0.04 0.39 -0.31 -0.55 8.37 7.87 1xcgB1 LEU 131 HA -0.01 0.00 0.45 -0.75 4.35 4.04 1xcgB1 LEU 131 HB2 -0.01 0.14 -0.02 -0.04 1.64 1.71 1xcgB1 LEU 131 HB3 -0.00 -0.03 -0.66 -0.04 1.64 0.91 1xcgB1 LEU 131 HG 0.01 -0.09 -0.25 -0.04 1.64 1.27 1xcgB1 LEU 131 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1xcgB1 LEU 131 HD23 -0.01 0.08 -0.07 -0.04 0.89 0.86 1xcgB1 ALA 132 H -0.01 0.48 0.01 -0.55 8.40 8.33 1xcgB1 ALA 132 HA -0.00 0.07 0.47 -0.75 4.34 4.12 1xcgB1 ALA 132 HB3 -0.00 0.01 0.16 -0.04 1.41 1.53 1xcgB1 LYS 133 H -0.01 0.30 -0.63 -0.55 8.42 7.52 1xcgB1 LYS 133 HA -0.00 0.02 0.59 -0.75 4.32 4.18 1xcgB1 LYS 133 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1xcgB1 LYS 133 HB3 -0.01 0.08 0.18 -0.04 1.79 2.00 1xcgB1 LYS 133 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 1xcgB1 LYS 133 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.39 1xcgB1 LYS 133 HD2 -0.00 0.04 -0.20 -0.04 1.69 1.49 1xcgB1 LYS 133 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.50 1xcgB1 LYS 133 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1xcgB1 LYS 133 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1xcgB1 MET 134 H -0.00 0.27 0.02 -0.55 8.47 8.21 1xcgB1 MET 134 HA -0.00 0.12 0.53 -0.75 4.52 4.41 1xcgB1 MET 134 HB2 -0.00 0.00 0.16 -0.04 2.15 2.28 1xcgB1 MET 134 HB3 0.00 -0.03 0.17 -0.04 2.03 2.12 1xcgB1 MET 134 HG2 0.00 -0.03 0.06 -0.04 2.63 2.62 1xcgB1 MET 134 HG3 0.00 0.05 0.03 -0.04 2.56 2.59 1xcgB1 MET 134 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 1xcgB1 LYS 135 H -0.00 0.33 -0.87 -0.55 8.42 7.33 1xcgB1 LYS 135 HA -0.00 0.06 0.26 -0.75 4.32 3.88 1xcgB1 LYS 135 HB2 -0.00 0.02 -0.23 -0.04 1.87 1.61 1xcgB1 LYS 135 HB3 -0.00 -0.05 0.26 -0.04 1.79 1.95 1xcgB1 LYS 135 HG2 -0.00 0.09 0.05 -0.04 1.46 1.56 1xcgB1 LYS 135 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 1xcgB1 LYS 135 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1xcgB1 LYS 135 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 1xcgB1 LYS 135 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1xcgB1 LYS 135 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1xcgB1 GLN 136 H -0.00 0.55 -0.25 -0.55 8.47 8.23 1xcgB1 GLN 136 HA 0.00 0.17 0.77 -0.75 4.36 4.54 1xcgB1 GLN 136 HB2 0.00 -0.01 -0.05 -0.04 2.15 2.05 1xcgB1 GLN 136 HB3 0.01 -0.11 0.04 -0.04 2.02 1.92 1xcgB1 GLN 136 HG2 0.00 0.00 -0.06 -0.04 2.40 2.30 1xcgB1 GLN 136 HG3 0.00 0.31 -0.38 -0.04 2.39 2.29 1xcgB1 GLN 136 HE21 0.01 -0.13 -0.06 -0.04 6.97 6.75 1xcgB1 GLN 136 HE22 0.01 0.06 -0.08 -0.04 7.69 7.64 1xcgB1 GLU 137 H 0.01 0.26 0.11 -0.55 8.60 8.44 1xcgB1 GLU 137 HA 0.01 0.10 0.41 -0.75 4.29 4.05 1xcgB1 GLU 137 HB2 0.01 0.05 0.08 -0.04 2.09 2.18 1xcgB1 GLU 137 HB3 0.01 0.12 -0.05 -0.04 1.99 2.02 1xcgB1 GLU 137 HG2 0.01 -0.02 -0.21 -0.04 2.34 2.07 1xcgB1 GLU 137 HG3 0.01 -0.01 -0.13 -0.04 2.34 2.17 1xcgB1 PRO 138 HA 0.05 0.14 0.53 -0.51 4.44 4.64 1xcgB1 PRO 138 HB2 0.03 0.01 0.09 -0.04 2.28 2.37 1xcgB1 PRO 138 HB3 0.03 -0.03 0.04 -0.04 2.02 2.03 1xcgB1 PRO 138 HG2 0.01 0.15 0.11 -0.04 2.03 2.26 1xcgB1 PRO 138 HG3 0.01 0.01 0.06 -0.04 2.03 2.08 1xcgB1 PRO 138 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1xcgB1 PRO 138 HD3 0.01 0.11 0.12 -0.04 3.65 3.84 1xcgB1 VAL 139 H 0.10 0.48 0.33 -0.55 8.24 8.60 1xcgB1 VAL 139 HA 0.06 0.03 0.44 -0.75 4.13 3.90 1xcgB1 VAL 139 HB 0.28 -0.10 0.12 -0.04 2.12 2.39 1xcgB1 VAL 139 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 1xcgB1 VAL 139 HG23 0.13 0.04 0.04 -0.04 0.95 1.12 1xcgB1 LYS 140 H 0.04 0.08 0.22 -0.55 8.42 8.21 1xcgB1 LYS 140 HA 0.05 0.24 0.63 -0.75 4.32 4.49 1xcgB1 LYS 140 HB2 0.01 -0.08 0.16 -0.04 1.87 1.92 1xcgB1 LYS 140 HB3 0.02 -0.06 0.10 -0.04 1.79 1.82 1xcgB1 LYS 140 HG2 0.02 0.04 0.04 -0.04 1.46 1.53 1xcgB1 LYS 140 HG3 0.02 0.16 0.03 -0.04 1.46 1.64 1xcgB1 LYS 140 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1xcgB1 LYS 140 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1xcgB1 LYS 140 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 1xcgB1 LYS 140 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1xcgB1 PRO 141 HA 0.21 0.08 0.38 -0.51 4.44 4.59 1xcgB1 PRO 141 HB2 0.07 0.03 0.06 -0.04 2.28 2.39 1xcgB1 PRO 141 HB3 0.13 0.07 0.07 -0.04 2.02 2.24 1xcgB1 PRO 141 HG2 0.05 0.08 0.09 -0.04 2.03 2.21 1xcgB1 PRO 141 HG3 0.08 0.06 0.10 -0.04 2.03 2.22 1xcgB1 PRO 141 HD2 0.04 0.10 0.22 -0.04 3.68 4.01 1xcgB1 PRO 141 HD3 0.06 0.24 0.25 -0.04 3.65 4.16 1xcgB1 GLU 142 H 0.02 0.16 -0.18 -0.55 8.60 8.06 1xcgB1 GLU 142 HA -0.03 0.10 0.39 -0.75 4.29 3.99 1xcgB1 GLU 142 HB2 -0.02 0.04 -0.07 -0.04 2.09 2.00 1xcgB1 GLU 142 HB3 -0.02 0.07 0.05 -0.04 1.99 2.05 1xcgB1 GLU 142 HG2 0.00 0.08 0.01 -0.04 2.34 2.40 1xcgB1 GLU 142 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1xcgB1 GLU 143 H -0.02 0.19 -0.34 -0.55 8.60 7.89 1xcgB1 GLU 143 HA -0.08 0.10 0.48 -0.75 4.29 4.04 1xcgB1 GLU 143 HB2 -0.02 0.08 0.15 -0.04 2.09 2.26 1xcgB1 GLU 143 HB3 -0.07 0.04 0.05 -0.04 1.99 1.97 1xcgB1 GLU 143 HG2 -0.03 0.07 0.03 -0.04 2.34 2.36 1xcgB1 GLU 143 HG3 -0.01 -0.09 0.08 -0.04 2.34 2.27 1xcgB1 GLY 144 H -0.05 0.41 -0.12 -0.55 8.43 8.12 1xcgB1 GLY 144 HA2 -0.27 0.04 0.39 -0.51 4.01 3.65 1xcgB1 GLY 144 HA3 -0.14 0.05 0.22 -0.51 4.01 3.63 1xcgB1 ARG 145 H -0.42 0.48 -0.14 -0.55 8.46 7.84 1xcgB1 ARG 145 HA -0.55 0.04 0.47 -0.75 4.34 3.55 1xcgB1 ARG 145 HB2 -0.10 0.01 0.05 -0.04 1.90 1.81 1xcgB1 ARG 145 HB3 -0.12 0.00 0.12 -0.04 1.80 1.76 1xcgB1 ARG 145 HG2 -0.04 0.01 -0.11 -0.04 1.67 1.49 1xcgB1 ARG 145 HG3 -0.06 -0.01 -0.02 -0.04 1.67 1.54 1xcgB1 ARG 145 HD2 0.09 -0.03 -0.03 -0.04 3.22 3.21 1xcgB1 ARG 145 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 1xcgB1 ASP 146 H -0.16 0.62 -0.14 -0.55 8.40 8.18 1xcgB1 ASP 146 HA -0.08 0.03 0.51 -0.75 4.63 4.34 1xcgB1 ASP 146 HB2 -0.09 0.07 0.23 -0.04 2.71 2.88 1xcgB1 ASP 146 HB3 -0.07 -0.02 0.02 -0.04 2.70 2.59 1xcgB1 MET 147 H -0.18 0.58 -0.12 -0.55 8.47 8.20 1xcgB1 MET 147 HA -0.09 0.03 0.45 -0.75 4.52 4.16 1xcgB1 MET 147 HB2 -0.20 0.05 0.12 -0.04 2.15 2.08 1xcgB1 MET 147 HB3 -0.19 0.08 0.07 -0.04 2.03 1.95 1xcgB1 MET 147 HG2 -0.18 -0.01 0.01 -0.04 2.63 2.41 1xcgB1 MET 147 HG3 -0.07 -0.01 -0.09 -0.04 2.56 2.35 1xcgB1 MET 147 HE3 -0.11 -0.01 -0.02 -0.04 2.10 1.92 1xcgB1 ALA 148 H -0.19 0.38 -0.37 -0.55 8.40 7.67 1xcgB1 ALA 148 HA 0.02 -0.02 0.31 -0.75 4.34 3.90 1xcgB1 ALA 148 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1xcgB1 ASN 149 H -0.06 0.44 -0.17 -0.55 8.53 8.19 1xcgB1 ASN 149 HA -0.01 0.08 0.49 -0.75 4.76 4.56 1xcgB1 ASN 149 HB2 -0.04 0.06 0.15 -0.04 2.88 3.00 1xcgB1 ASN 149 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.73 1xcgB1 ASN 149 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.84 1xcgB1 ASN 149 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62 1xcgB1 ARG 150 H -0.04 0.48 -0.11 -0.55 8.46 8.23 1xcgB1 ARG 150 HA -0.02 0.04 0.48 -0.75 4.34 4.08 1xcgB1 ARG 150 HB2 -0.04 0.00 0.12 -0.04 1.90 1.94 1xcgB1 ARG 150 HB3 -0.03 0.04 0.10 -0.04 1.80 1.87 1xcgB1 ARG 150 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.64 1xcgB1 ARG 150 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.61 1xcgB1 ARG 150 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1xcgB1 ARG 150 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1xcgB1 ILE 151 H -0.01 0.49 -0.14 -0.55 8.25 8.03 1xcgB1 ILE 151 HA 0.01 0.15 0.68 -0.75 4.18 4.26 1xcgB1 ILE 151 HB 0.03 -0.02 0.04 -0.04 1.89 1.91 1xcgB1 ILE 151 HG12 0.03 0.13 -0.00 -0.04 1.49 1.61 1xcgB1 ILE 151 HG13 0.04 0.02 -0.28 -0.04 1.21 0.95 1xcgB1 ILE 151 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1xcgB1 ILE 151 HD13 0.07 -0.04 -0.14 -0.04 0.88 0.73 1xcgB1 GLY 152 H 0.01 0.24 -0.55 -0.55 8.43 7.59 1xcgB1 GLY 152 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1xcgB1 GLY 152 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 1xcgB1 ALA 153 H 0.04 0.41 -0.01 -0.55 8.40 8.29 1xcgB1 ALA 153 HA 0.09 0.09 0.55 -0.75 4.34 4.31 1xcgB1 ALA 153 HB3 0.09 -0.04 0.05 -0.04 1.41 1.48 1xcgB1 PHE 154 H 0.22 0.71 0.41 -0.55 8.34 9.13 1xcgB1 PHE 154 HA 0.01 0.09 0.51 -0.75 4.62 4.48 1xcgB1 PHE 154 HB2 0.00 -0.03 0.14 -0.04 3.15 3.23 1xcgB1 PHE 154 HB3 0.00 -0.03 0.02 -0.04 3.06 3.01 1xcgB1 PHE 154 HD2 0.00 0.00 -0.07 -0.04 7.28 7.17 1xcgB1 PHE 154 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 1xcgB1 PHE 154 HZ 0.00 -0.02 -0.14 -0.04 7.32 7.13 1xcgB1 GLY 155 H 0.16 0.23 0.06 -0.55 8.43 8.33 1xcgB1 GLY 155 HA2 0.01 0.10 0.50 -0.51 4.01 4.11 1xcgB1 GLY 155 HA3 0.05 0.04 0.18 -0.51 4.01 3.77 1xcgB1 TYR 156 H 0.14 0.21 0.16 -0.55 8.29 8.24 1xcgB1 TYR 156 HA 0.05 0.26 1.08 -0.75 4.56 5.19 1xcgB1 TYR 156 HB2 0.04 0.03 -0.00 -0.04 3.06 3.08 1xcgB1 TYR 156 HB3 0.02 -0.03 0.08 -0.04 2.98 3.00 1xcgB1 TYR 156 HD2 0.08 0.02 -0.06 -0.04 7.15 7.15 1xcgB1 TYR 156 HE2 0.25 -0.05 -0.13 -0.04 6.85 6.88 1xcgB1 MET 157 H -0.54 0.75 0.37 -0.55 8.47 8.50 1xcgB1 MET 157 HA -0.31 0.11 0.83 -0.75 4.52 4.40 1xcgB1 MET 157 HB2 -0.12 0.06 -0.33 -0.04 2.15 1.71 1xcgB1 MET 157 HB3 -0.19 0.00 -0.10 -0.04 2.03 1.71 1xcgB1 MET 157 HG2 -0.12 -0.05 -0.14 -0.04 2.63 2.28 1xcgB1 MET 157 HG3 -0.16 0.01 -0.04 -0.04 2.56 2.32 1xcgB1 MET 157 HE3 -0.08 0.02 0.10 -0.04 2.10 2.11 1xcgB1 GLU 158 H -0.23 0.25 0.20 -0.55 8.60 8.27 1xcgB1 GLU 158 HA -0.26 0.22 0.92 -0.75 4.29 4.42 1xcgB1 GLU 158 HB2 -0.11 -0.02 0.07 -0.04 2.09 1.98 1xcgB1 GLU 158 HB3 -0.10 -0.01 0.07 -0.04 1.99 1.91 1xcgB1 GLU 158 HG2 -0.19 0.05 0.00 -0.04 2.34 2.16 1xcgB1 GLU 158 HG3 -0.28 -0.02 -0.25 -0.04 2.34 1.76 1xcgB1 CYS 159 H -0.14 0.58 0.31 -0.55 8.50 8.70 1xcgB1 CYS 159 HA -0.06 0.26 0.66 -0.75 4.58 4.68 1xcgB1 CYS 159 HB2 -0.03 -0.02 -0.16 -0.04 2.97 2.72 1xcgB1 CYS 159 HB3 -0.06 0.15 -0.36 -0.04 2.97 2.66 1xcgB1 SER 160 H -0.04 0.75 0.10 -0.55 8.46 8.73 1xcgB1 SER 160 HA -0.05 -0.09 0.85 -0.75 4.49 4.45 1xcgB1 SER 160 HB2 -0.05 -0.21 0.11 -0.04 3.95 3.76 1xcgB1 SER 160 HB3 -0.05 0.18 0.07 -0.04 3.93 4.10 1xcgB1 ALA 161 H -0.02 0.11 0.08 -0.55 8.40 8.03 1xcgB1 ALA 161 HA 0.06 0.15 0.39 -0.75 4.34 4.18 1xcgB1 ALA 161 HB3 0.12 0.05 -0.03 -0.04 1.41 1.50 1xcgB1 LYS 162 H -0.14 -0.05 -0.15 -0.55 8.42 7.52 1xcgB1 LYS 162 HA -1.48 0.17 0.34 -0.75 4.32 2.60 1xcgB1 LYS 162 HB2 -0.23 -0.07 0.09 -0.04 1.87 1.61 1xcgB1 LYS 162 HB3 -0.23 -0.07 0.03 -0.04 1.79 1.48 1xcgB1 LYS 162 HG2 -0.30 0.05 -0.10 -0.04 1.46 1.06 1xcgB1 LYS 162 HG3 -0.61 0.08 0.02 -0.04 1.46 0.91 1xcgB1 LYS 162 HD2 -0.11 -0.03 -0.01 -0.04 1.69 1.49 1xcgB1 LYS 162 HD3 -0.12 0.07 -0.01 -0.04 1.68 1.58 1xcgB1 LYS 162 HE2 -0.10 -0.12 0.01 -0.04 2.99 2.73 1xcgB1 LYS 162 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1xcgB1 THR 163 H -0.16 -0.05 -0.20 -0.55 8.28 7.32 1xcgB1 THR 163 HA -0.14 0.26 0.63 -0.75 4.39 4.39 1xcgB1 THR 163 HB -0.06 0.10 0.14 -0.04 4.32 4.45 1xcgB1 THR 163 HG23 -0.10 -0.01 -0.01 -0.04 1.22 1.06 1xcgB1 LYS 164 H -0.06 0.22 -0.33 -0.55 8.42 7.70 1xcgB1 LYS 164 HA 0.02 0.02 0.26 -0.75 4.32 3.88 1xcgB1 LYS 164 HB2 -0.00 0.50 0.41 -0.04 1.87 2.73 1xcgB1 LYS 164 HB3 0.02 -0.10 0.10 -0.04 1.79 1.76 1xcgB1 LYS 164 HG2 0.07 -0.02 -0.11 -0.04 1.46 1.36 1xcgB1 LYS 164 HG3 0.05 0.04 -0.23 -0.04 1.46 1.28 1xcgB1 LYS 164 HD2 0.03 -0.06 -0.12 -0.04 1.69 1.50 1xcgB1 LYS 164 HD3 0.05 -0.04 -0.29 -0.04 1.68 1.35 1xcgB1 LYS 164 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1xcgB1 LYS 164 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1xcgB1 ASP 165 H -0.03 0.03 -0.57 -0.55 8.40 7.28 1xcgB1 ASP 165 HA -0.01 0.07 0.38 -0.75 4.63 4.32 1xcgB1 ASP 165 HB2 -0.03 0.10 0.05 -0.04 2.71 2.80 1xcgB1 ASP 165 HB3 -0.03 -0.14 0.12 -0.04 2.70 2.61 1xcgB1 GLY 166 H 0.00 0.19 0.27 -0.55 8.43 8.35 1xcgB1 GLY 166 HA2 -0.01 0.03 0.36 -0.51 4.01 3.89 1xcgB1 GLY 166 HA3 -0.03 0.28 0.66 -0.51 4.01 4.41 1xcgB1 VAL 167 H 0.02 0.55 -0.19 -0.55 8.24 8.07 1xcgB1 VAL 167 HA 0.10 0.06 0.23 -0.75 4.13 3.76 1xcgB1 VAL 167 HB 0.05 0.14 0.10 -0.04 2.12 2.37 1xcgB1 VAL 167 HG13 0.10 0.02 -0.21 -0.04 0.97 0.83 1xcgB1 VAL 167 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.72 1xcgB1 ARG 168 H 0.06 0.18 0.03 -0.55 8.46 8.18 1xcgB1 ARG 168 HA 0.10 0.14 0.41 -0.75 4.34 4.23 1xcgB1 ARG 168 HB2 0.04 0.05 0.14 -0.04 1.90 2.08 1xcgB1 ARG 168 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 1xcgB1 ARG 168 HG2 0.05 -0.02 0.00 -0.04 1.67 1.67 1xcgB1 ARG 168 HG3 0.03 0.09 0.06 -0.04 1.67 1.81 1xcgB1 ARG 168 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1xcgB1 ARG 168 HD3 0.03 0.06 0.01 -0.04 3.22 3.28 1xcgB1 GLU 169 H 0.04 -0.00 -0.45 -0.55 8.60 7.64 1xcgB1 GLU 169 HA 0.04 0.08 0.32 -0.75 4.29 3.97 1xcgB1 GLU 169 HB2 -0.00 0.04 0.05 -0.04 2.09 2.14 1xcgB1 GLU 169 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 1xcgB1 GLU 169 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1xcgB1 GLU 169 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 1xcgB1 VAL 170 H 0.02 0.55 -0.16 -0.55 8.24 8.11 1xcgB1 VAL 170 HA -0.10 0.00 0.36 -0.75 4.13 3.64 1xcgB1 VAL 170 HB 0.03 0.24 0.15 -0.04 2.12 2.49 1xcgB1 VAL 170 HG13 -0.58 -0.02 -0.26 -0.04 0.97 0.08 1xcgB1 VAL 170 HG23 -0.10 0.04 -0.13 -0.04 0.95 0.72 1xcgB1 PHE 171 H 0.25 0.39 -0.29 -0.55 8.34 8.14 1xcgB1 PHE 171 HA 0.00 0.06 0.31 -0.75 4.62 4.24 1xcgB1 PHE 171 HB2 0.01 0.07 0.04 -0.04 3.15 3.23 1xcgB1 PHE 171 HB3 0.02 0.03 -0.09 -0.04 3.06 2.98 1xcgB1 PHE 171 HD2 0.01 0.16 -0.08 -0.04 7.28 7.32 1xcgB1 PHE 171 HE2 -0.02 -0.02 -0.14 -0.04 7.38 7.16 1xcgB1 PHE 171 HZ -0.08 -0.06 -0.22 -0.04 7.32 6.93 1xcgB1 GLU 172 H 0.13 0.57 0.01 -0.55 8.60 8.77 1xcgB1 GLU 172 HA 0.07 0.05 0.45 -0.75 4.29 4.11 1xcgB1 GLU 172 HB2 0.05 0.00 0.14 -0.04 2.09 2.25 1xcgB1 GLU 172 HB3 0.05 -0.03 0.01 -0.04 1.99 1.97 1xcgB1 GLU 172 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 1xcgB1 GLU 172 HG3 0.08 0.11 0.05 -0.04 2.34 2.53 1xcgB1 MET 173 H 0.02 0.70 -0.28 -0.55 8.47 8.36 1xcgB1 MET 173 HA 0.09 -0.01 0.20 -0.75 4.52 4.03 1xcgB1 MET 173 HB2 0.04 -0.04 0.01 -0.04 2.15 2.12 1xcgB1 MET 173 HB3 -0.01 0.15 0.04 -0.04 2.03 2.17 1xcgB1 MET 173 HG2 0.15 0.02 -0.36 -0.04 2.63 2.39 1xcgB1 MET 173 HG3 0.21 -0.02 -0.06 -0.04 2.56 2.65 1xcgB1 MET 173 HE3 0.01 0.02 -0.11 -0.04 2.10 1.98 1xcgB1 ALA 174 H -0.04 0.28 -0.36 -0.55 8.40 7.73 1xcgB1 ALA 174 HA -0.09 0.03 0.28 -0.75 4.34 3.80 1xcgB1 ALA 174 HB3 -0.13 0.01 -0.04 -0.04 1.41 1.21 1xcgB1 THR 175 H 0.03 0.66 -0.18 -0.55 8.28 8.24 1xcgB1 THR 175 HA 0.00 0.04 0.36 -0.75 4.39 4.03 1xcgB1 THR 175 HB 0.04 0.06 0.05 -0.04 4.32 4.42 1xcgB1 THR 175 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.03 1xcgB1 ARG 176 H 0.01 0.47 -0.20 -0.55 8.46 8.19 1xcgB1 ARG 176 HA 0.01 0.02 0.34 -0.75 4.34 3.96 1xcgB1 ARG 176 HB2 0.14 0.09 0.06 -0.04 1.90 2.15 1xcgB1 ARG 176 HB3 0.14 -0.02 -0.05 -0.04 1.80 1.83 1xcgB1 ARG 176 HG2 0.06 -0.05 -0.05 -0.04 1.67 1.59 1xcgB1 ARG 176 HG3 0.06 0.10 -0.02 -0.04 1.67 1.76 1xcgB1 ARG 176 HD2 0.13 0.04 -0.05 -0.04 3.22 3.30 1xcgB1 ARG 176 HD3 0.08 -0.04 -0.05 -0.04 3.22 3.17 1xcgB1 ALA 177 H -0.23 0.45 -0.23 -0.55 8.40 7.85 1xcgB1 ALA 177 HA -1.27 -0.02 0.43 -0.75 4.34 2.73 1xcgB1 ALA 177 HB3 -0.75 0.02 0.04 -0.04 1.41 0.68 1xcgB1 ALA 178 H -0.16 0.42 -0.22 -0.55 8.40 7.90 1xcgB1 ALA 178 HA -0.11 0.27 0.45 -0.75 4.34 4.20 1xcgB1 ALA 178 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.28 1xcgB1 LEU 179 H -0.08 0.28 -0.46 -0.55 8.37 7.57 1xcgB1 LEU 179 HA -0.02 0.07 0.50 -0.75 4.35 4.14 1xcgB1 LEU 179 HB2 -0.01 0.05 0.08 -0.04 1.64 1.73 1xcgB1 LEU 179 HB3 0.00 -0.10 0.03 -0.04 1.64 1.52 1xcgB1 LEU 179 HG -0.01 0.15 -0.07 -0.04 1.64 1.67 1xcgB1 LEU 179 HD13 0.01 -0.05 -0.12 -0.04 0.93 0.73 1xcgB1 LEU 179 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1xcgB1 GLN 180 H -0.09 0.31 -0.32 -0.55 8.47 7.82 1xcgB1 GLN 180 HA 0.03 -0.06 0.03 -0.75 4.36 3.61 1xcgB1 GLN 180 HB2 0.00 -0.03 0.11 -0.04 2.15 2.20 1xcgB1 GLN 180 HB3 -0.07 0.23 0.14 -0.04 2.02 2.28 1xcgB1 GLN 180 HG2 0.07 -0.02 0.07 -0.04 2.40 2.47 1xcgB1 GLN 180 HG3 0.18 -0.09 0.04 -0.04 2.39 2.48 1xcgB1 GLN 180 HE21 0.20 -0.00 0.03 -0.04 6.97 7.15 1xcgB1 GLN 180 HE22 0.17 -0.06 0.03 -0.04 7.69 7.78