============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 5 0.840 18.015 76.534 81.933 -99.200 -91.000 PHE 6 1.000 20.528 67.019 87.001 -99.200 -91.000 TRP 12 1.040 22.576 63.039 92.438 -99.200 -91.000 TRP6 12 1.020 23.096 63.312 90.162 -99.200 -91.000 HIS 16 0.900 31.220 69.305 88.600 -99.200 -91.000 TYR 18 0.840 31.613 62.643 79.996 -99.200 -91.000 TYR 19 0.840 30.596 69.167 77.134 -99.200 -91.000 TYR 20 0.840 29.132 60.411 75.088 -99.200 -91.000 TRP 31 1.040 32.992 60.272 85.249 -99.200 -91.000 TRP6 31 1.020 30.794 60.399 84.383 -99.200 -91.000 HIS 39 0.900 21.154 78.194 92.917 -99.200 -91.000 TYR 40 0.840 17.469 79.692 86.012 -99.200 -91.000 TRP 44 1.040 14.558 73.731 88.127 -99.200 -91.000 TRP6 44 1.020 14.539 72.251 86.300 -99.200 -91.000 TYR 45 0.840 22.557 73.458 91.255 -99.200 -91.000 HIS 47 0.900 28.487 74.515 81.367 -99.200 -91.000 PHE 59 1.000 21.701 66.250 83.400 -99.200 -91.000 TRP 67 1.040 18.796 60.484 85.807 -99.200 -91.000 TRP6 67 1.020 17.331 61.772 87.124 -99.200 -91.000 PHE 75 1.000 18.936 61.447 80.090 -99.200 -91.000 PHE 76 1.000 20.968 63.785 69.602 -99.200 -91.000 TRP 82 1.040 14.205 74.645 80.910 -99.200 -91.000 TRP6 82 1.020 14.621 76.026 82.795 -99.200 -91.000 PHE 83 1.000 16.475 64.272 83.108 -99.200 -91.000 TRP 87 1.040 16.182 65.128 78.537 -99.200 -91.000 TRP6 87 1.020 17.766 66.845 78.926 -99.200 -91.000 HIS 88 0.900 9.664 68.515 81.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c3hG1 GLY 5 HA2 -0.09 -0.04 0.31 -0.51 4.01 3.68 2c3hG1 GLY 5 HA3 -0.08 -0.12 0.15 -0.51 4.01 3.45 2c3hG1 LEU 6 H -0.13 0.50 0.14 -0.55 8.37 8.32 2c3hG1 LEU 6 HA -0.10 0.13 0.83 -0.75 4.35 4.45 2c3hG1 LEU 6 HB2 -0.16 0.07 -0.21 -0.04 1.64 1.30 2c3hG1 LEU 6 HB3 -0.16 -0.09 -0.08 -0.04 1.64 1.26 2c3hG1 LEU 6 HG -0.15 0.00 -0.33 -0.04 1.64 1.12 2c3hG1 LEU 6 HD13 -0.13 0.03 -0.24 -0.04 0.93 0.55 2c3hG1 LEU 6 HD23 -0.24 -0.08 -0.53 -0.04 0.89 -0.00 2c3hG1 THR 7 H -0.09 0.18 0.10 -0.55 8.28 7.92 2c3hG1 THR 7 HA -0.21 0.25 1.02 -0.75 4.39 4.71 2c3hG1 THR 7 HB -0.08 -0.04 0.12 -0.04 4.32 4.28 2c3hG1 THR 7 HG23 -0.48 -0.00 -0.19 -0.04 1.22 0.50 2c3hG1 ILE 8 H -0.25 0.70 0.38 -0.55 8.25 8.53 2c3hG1 ILE 8 HA 0.03 0.24 1.02 -0.75 4.18 4.72 2c3hG1 ILE 8 HB 0.07 0.04 0.02 -0.04 1.89 1.98 2c3hG1 ILE 8 HG12 0.20 -0.01 -0.15 -0.04 1.49 1.49 2c3hG1 ILE 8 HG13 0.06 0.10 -0.34 -0.04 1.21 0.99 2c3hG1 ILE 8 HG23 0.49 -0.01 -0.23 -0.04 0.93 1.13 2c3hG1 ILE 8 HD13 -0.07 0.02 -0.34 -0.04 0.88 0.44 2c3hG1 TYR 9 H 0.11 0.84 0.48 -0.55 8.29 9.17 2c3hG1 TYR 9 HA -0.04 0.39 1.04 -0.75 4.56 5.20 2c3hG1 TYR 9 HB2 -0.73 -0.04 0.21 -0.04 3.06 2.45 2c3hG1 TYR 9 HB3 -0.25 -0.04 -0.00 -0.04 2.98 2.65 2c3hG1 TYR 9 HD2 -1.14 0.11 -0.16 -0.04 7.15 5.92 2c3hG1 TYR 9 HE2 -0.93 0.00 -0.14 -0.04 6.85 5.73 2c3hG1 PHE 10 H 0.42 0.56 0.31 -0.55 8.34 9.07 2c3hG1 PHE 10 HA -0.18 0.19 0.99 -0.75 4.62 4.86 2c3hG1 PHE 10 HB2 -0.47 0.01 -0.21 -0.04 3.15 2.44 2c3hG1 PHE 10 HB3 -0.09 -0.01 -0.03 -0.04 3.06 2.89 2c3hG1 PHE 10 HD2 -0.82 -0.03 -0.08 -0.04 7.28 6.31 2c3hG1 PHE 10 HE2 -0.50 -0.05 -0.10 -0.04 7.38 6.69 2c3hG1 PHE 10 HZ -0.72 -0.07 -0.09 -0.04 7.32 6.40 2c3hG1 LYS 11 H -1.06 0.62 0.27 -0.55 8.42 7.69 2c3hG1 LYS 11 HA -1.03 0.15 0.69 -0.75 4.32 3.38 2c3hG1 LYS 11 HB2 -2.01 -0.02 0.10 -0.04 1.87 -0.11 2c3hG1 LYS 11 HB3 -0.97 -0.02 0.17 -0.04 1.79 0.92 2c3hG1 LYS 11 HG2 -0.93 0.05 -0.09 -0.04 1.46 0.45 2c3hG1 LYS 11 HG3 -1.99 -0.06 -0.06 -0.04 1.46 -0.68 2c3hG1 LYS 11 HD2 -0.51 0.01 -0.02 -0.04 1.69 1.13 2c3hG1 LYS 11 HD3 -0.39 0.01 -0.04 -0.04 1.68 1.21 2c3hG1 LYS 11 HE2 -0.20 -0.01 -0.01 -0.04 2.99 2.73 2c3hG1 LYS 11 HE3 -0.17 0.01 0.02 -0.04 2.99 2.81 2c3hG1 LYS 12 H -0.36 0.64 0.26 -0.55 8.42 8.42 2c3hG1 LYS 12 HA -0.66 0.02 0.42 -0.75 4.32 3.35 2c3hG1 LYS 12 HB2 -0.22 0.01 0.13 -0.04 1.87 1.74 2c3hG1 LYS 12 HB3 -0.04 -0.07 0.12 -0.04 1.79 1.76 2c3hG1 LYS 12 HG2 -0.03 0.28 -0.21 -0.04 1.46 1.46 2c3hG1 LYS 12 HG3 0.08 -0.07 -0.03 -0.04 1.46 1.40 2c3hG1 LYS 12 HD2 0.08 0.23 -0.40 -0.04 1.69 1.56 2c3hG1 LYS 12 HD3 -0.24 -0.11 -0.08 -0.04 1.68 1.20 2c3hG1 LYS 12 HE2 0.12 -0.11 -0.11 -0.04 2.99 2.84 2c3hG1 LYS 12 HE3 0.13 -0.12 -0.09 -0.04 2.99 2.87 2c3hG1 PRO 13 HA -0.25 0.08 0.67 -0.51 4.44 4.43 2c3hG1 PRO 13 HB2 -0.49 -0.11 -0.03 -0.04 2.28 1.61 2c3hG1 PRO 13 HB3 -0.28 0.01 0.10 -0.04 2.02 1.81 2c3hG1 PRO 13 HG2 -1.13 -0.00 0.02 -0.04 2.03 0.87 2c3hG1 PRO 13 HG3 -0.28 0.09 0.05 -0.04 2.03 1.85 2c3hG1 PRO 13 HD2 -1.31 0.05 0.16 -0.04 3.68 2.53 2c3hG1 PRO 13 HD3 -0.89 0.29 0.22 -0.04 3.65 3.23 2c3hG1 ASP 14 H -0.08 0.10 0.14 -0.55 8.40 8.01 2c3hG1 ASP 14 HA -0.00 0.14 0.13 -0.75 4.63 4.14 2c3hG1 ASP 14 HB2 -0.00 -0.06 0.13 -0.04 2.71 2.73 2c3hG1 ASP 14 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 2c3hG1 SER 15 H 0.09 -0.02 -0.21 -0.55 8.46 7.77 2c3hG1 SER 15 HA 0.10 0.09 0.29 -0.75 4.49 4.22 2c3hG1 SER 15 HB2 0.11 -0.00 0.06 -0.04 3.95 4.08 2c3hG1 SER 15 HB3 0.10 -0.04 0.05 -0.04 3.93 4.00 2c3hG1 TRP 16 H 0.38 0.31 -0.36 -0.55 7.97 7.76 2c3hG1 TRP 16 HA 0.03 -0.11 0.36 -0.75 4.62 4.16 2c3hG1 TRP 16 HB2 0.06 0.19 0.01 -0.04 3.23 3.45 2c3hG1 TRP 16 HB3 0.07 0.15 -0.07 -0.04 3.23 3.34 2c3hG1 TRP 16 HD1 0.03 -0.15 -0.16 -0.04 7.22 6.90 2c3hG1 TRP 16 HE1 0.03 -0.01 -0.08 -0.04 10.20 10.10 2c3hG1 TRP 16 HE3 0.21 0.15 -0.24 -0.04 7.59 7.66 2c3hG1 TRP 16 HZ2 0.25 0.04 -0.30 -0.04 7.44 7.38 2c3hG1 TRP 16 HZ3 0.16 0.04 -0.34 -0.04 7.13 6.95 2c3hG1 TRP 16 HH2 0.45 0.03 -0.30 -0.04 7.19 7.33 2c3hG1 GLY 17 H 0.09 -0.08 0.15 -0.55 8.43 8.05 2c3hG1 GLY 17 HA2 0.10 0.13 0.60 -0.51 4.01 4.33 2c3hG1 GLY 17 HA3 0.07 -0.09 0.38 -0.51 4.01 3.86 2c3hG1 THR 18 H 0.09 0.03 0.12 -0.55 8.28 7.97 2c3hG1 THR 18 HA -0.12 0.12 0.44 -0.75 4.39 4.08 2c3hG1 THR 18 HB 0.11 -0.08 0.12 -0.04 4.32 4.43 2c3hG1 THR 18 HG23 0.08 0.04 -0.02 -0.04 1.22 1.28 2c3hG1 PRO 19 HA 0.28 0.23 0.53 -0.51 4.44 4.97 2c3hG1 PRO 19 HB2 0.16 -0.02 -0.05 -0.04 2.28 2.32 2c3hG1 PRO 19 HB3 0.36 -0.00 0.05 -0.04 2.02 2.39 2c3hG1 PRO 19 HG2 -0.25 0.00 0.04 -0.04 2.03 1.78 2c3hG1 PRO 19 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2c3hG1 PRO 19 HD2 -0.73 0.10 0.18 -0.04 3.68 3.19 2c3hG1 PRO 19 HD3 -0.77 0.11 0.22 -0.04 3.65 3.18 2c3hG1 HIS 20 H 0.21 0.87 0.44 -0.55 8.41 9.38 2c3hG1 HIS 20 HA -0.02 0.21 0.79 -0.75 4.63 4.86 2c3hG1 HIS 20 HB2 -0.16 -0.05 -0.15 -0.04 3.26 2.86 2c3hG1 HIS 20 HB3 -0.14 0.02 -0.30 -0.04 3.20 2.74 2c3hG1 HIS 20 HD2 -0.04 0.10 -0.38 -0.04 6.97 6.61 2c3hG1 HIS 20 HE1 -0.03 -0.09 -0.05 -0.04 7.75 7.53 2c3hG1 LEU 21 H -0.02 0.61 0.01 -0.55 8.37 8.42 2c3hG1 LEU 21 HA 0.01 0.22 1.00 -0.75 4.35 4.82 2c3hG1 LEU 21 HB2 0.09 -0.05 -0.21 -0.04 1.64 1.43 2c3hG1 LEU 21 HB3 -0.06 -0.00 0.01 -0.04 1.64 1.55 2c3hG1 LEU 21 HG 0.10 0.05 -0.36 -0.04 1.64 1.39 2c3hG1 LEU 21 HD13 -0.15 0.02 -0.17 -0.04 0.93 0.59 2c3hG1 LEU 21 HD23 0.08 -0.02 -0.19 -0.04 0.89 0.72 2c3hG1 TYR 22 H 0.07 0.53 0.21 -0.55 8.29 8.56 2c3hG1 TYR 22 HA -0.13 0.10 0.73 -0.75 4.56 4.50 2c3hG1 TYR 22 HB2 -0.29 0.04 -0.03 -0.04 3.06 2.74 2c3hG1 TYR 22 HB3 0.04 -0.00 0.04 -0.04 2.98 3.01 2c3hG1 TYR 22 HD2 0.17 0.01 -0.23 -0.04 7.15 7.06 2c3hG1 TYR 22 HE2 0.03 -0.04 -0.19 -0.04 6.85 6.61 2c3hG1 TYR 23 H -0.97 0.31 0.19 -0.55 8.29 7.26 2c3hG1 TYR 23 HA -0.16 0.25 0.89 -0.75 4.56 4.79 2c3hG1 TYR 23 HB2 -0.15 0.05 0.03 -0.04 3.06 2.95 2c3hG1 TYR 23 HB3 -0.13 0.03 -0.22 -0.04 2.98 2.62 2c3hG1 TYR 23 HD2 -0.10 0.03 -0.29 -0.04 7.15 6.75 2c3hG1 TYR 23 HE2 -0.04 0.10 0.04 -0.04 6.85 6.91 2c3hG1 TYR 24 H -0.18 0.69 0.31 -0.55 8.29 8.57 2c3hG1 TYR 24 HA -0.09 0.12 0.58 -0.75 4.56 4.41 2c3hG1 TYR 24 HB2 -0.02 -0.13 0.18 -0.04 3.06 3.05 2c3hG1 TYR 24 HB3 -0.18 0.11 -0.08 -0.04 2.98 2.79 2c3hG1 TYR 24 HD2 -0.01 -0.04 -0.17 -0.04 7.15 6.89 2c3hG1 TYR 24 HE2 0.10 0.01 -0.15 -0.04 6.85 6.77 2c3hG1 ASP 25 H 0.18 0.12 0.14 -0.55 8.40 8.29 2c3hG1 ASP 25 HA 0.04 0.03 0.32 -0.75 4.63 4.27 2c3hG1 ASP 25 HB2 -0.25 0.01 -0.02 -0.04 2.71 2.41 2c3hG1 ASP 25 HB3 -0.02 0.04 0.16 -0.04 2.70 2.84 2c3hG1 THR 26 H 0.04 -0.04 -0.22 -0.55 8.28 7.51 2c3hG1 THR 26 HA -0.04 0.28 0.46 -0.75 4.39 4.34 2c3hG1 THR 26 HB -0.01 0.15 -0.01 -0.04 4.32 4.42 2c3hG1 THR 26 HG23 0.14 -0.01 -0.16 -0.04 1.22 1.15 2c3hG1 ASN 27 H -0.04 0.40 0.20 -0.55 8.53 8.54 2c3hG1 ASN 27 HA -0.00 -0.12 0.42 -0.75 4.76 4.31 2c3hG1 ASN 27 HB2 0.02 0.12 -0.21 -0.04 2.88 2.77 2c3hG1 ASN 27 HB3 0.00 -0.07 0.11 -0.04 2.79 2.79 2c3hG1 ASN 27 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 2c3hG1 ASN 27 HD22 0.03 0.01 -0.05 -0.04 7.74 7.68 2c3hG1 PRO 28 HA -0.00 0.01 0.36 -0.51 4.44 4.30 2c3hG1 PRO 28 HB2 -0.00 0.18 -0.03 -0.04 2.28 2.38 2c3hG1 PRO 28 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 2c3hG1 PRO 28 HG2 -0.02 0.39 0.17 -0.04 2.03 2.53 2c3hG1 PRO 28 HG3 -0.01 -0.02 0.11 -0.04 2.03 2.06 2c3hG1 PRO 28 HD2 -0.03 0.07 0.64 -0.04 3.68 4.32 2c3hG1 PRO 28 HD3 -0.02 0.04 0.10 -0.04 3.65 3.73 2c3hG1 LYS 29 H 0.01 0.05 0.07 -0.55 8.42 7.99 2c3hG1 LYS 29 HA 0.02 0.05 0.42 -0.75 4.32 4.06 2c3hG1 LYS 29 HB2 0.02 -0.01 0.13 -0.04 1.87 1.96 2c3hG1 LYS 29 HB3 0.01 -0.04 0.06 -0.04 1.79 1.79 2c3hG1 LYS 29 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.38 2c3hG1 LYS 29 HG3 0.02 0.07 -0.13 -0.04 1.46 1.38 2c3hG1 LYS 29 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 2c3hG1 LYS 29 HD3 0.04 0.01 0.10 -0.04 1.68 1.78 2c3hG1 LYS 29 HE2 0.03 0.12 0.03 -0.04 2.99 3.13 2c3hG1 LYS 29 HE3 0.03 -0.05 0.03 -0.04 2.99 2.96 2c3hG1 VAL 30 H 0.04 0.28 0.20 -0.55 8.24 8.21 2c3hG1 VAL 30 HA 0.02 0.06 0.60 -0.75 4.13 4.06 2c3hG1 VAL 30 HB 0.01 0.15 -0.26 -0.04 2.12 1.97 2c3hG1 VAL 30 HG13 0.08 0.03 -0.13 -0.04 0.97 0.92 2c3hG1 VAL 30 HG23 0.00 0.04 0.03 -0.04 0.95 0.99 2c3hG1 ASP 31 H 0.05 0.10 0.12 -0.55 8.40 8.12 2c3hG1 ASP 31 HA 0.04 0.04 0.58 -0.75 4.63 4.53 2c3hG1 ASP 31 HB2 0.06 0.01 0.09 -0.04 2.71 2.83 2c3hG1 ASP 31 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 2c3hG1 GLU 32 H 0.01 0.11 0.12 -0.55 8.60 8.30 2c3hG1 GLU 32 HA -0.13 0.27 0.93 -0.75 4.29 4.60 2c3hG1 GLU 32 HB2 -0.00 -0.10 0.18 -0.04 2.09 2.13 2c3hG1 GLU 32 HB3 -0.11 0.13 0.10 -0.04 1.99 2.07 2c3hG1 GLU 32 HG2 0.08 0.12 -0.10 -0.04 2.34 2.40 2c3hG1 GLU 32 HG3 0.08 0.12 -0.41 -0.04 2.34 2.09 2c3hG1 PRO 33 HA -0.03 -0.06 0.44 -0.51 4.44 4.28 2c3hG1 PRO 33 HB2 -0.13 0.06 -0.14 -0.04 2.28 2.03 2c3hG1 PRO 33 HB3 -0.03 0.06 -0.10 -0.04 2.02 1.90 2c3hG1 PRO 33 HG2 -0.07 0.10 0.07 -0.04 2.03 2.08 2c3hG1 PRO 33 HG3 -0.02 -0.04 -0.02 -0.04 2.03 1.91 2c3hG1 PRO 33 HD2 -0.87 0.14 0.22 -0.04 3.68 3.13 2c3hG1 PRO 33 HD3 -0.16 0.25 0.10 -0.04 3.65 3.79 2c3hG1 THR 34 H 0.03 0.05 0.14 -0.55 8.28 7.95 2c3hG1 THR 34 HA 0.18 0.11 0.52 -0.75 4.39 4.45 2c3hG1 THR 34 HB 0.04 0.03 0.19 -0.04 4.32 4.55 2c3hG1 THR 34 HG23 0.05 -0.11 -0.08 -0.04 1.22 1.05 2c3hG1 TRP 35 H 0.25 0.13 0.12 -0.55 7.97 7.93 2c3hG1 TRP 35 HA -0.31 0.13 0.33 -0.75 4.62 4.02 2c3hG1 TRP 35 HB2 -0.37 0.01 0.11 -0.04 3.23 2.94 2c3hG1 TRP 35 HB3 -0.17 -0.07 0.11 -0.04 3.23 3.05 2c3hG1 TRP 35 HD1 -0.16 -0.04 -0.11 -0.04 7.22 6.87 2c3hG1 TRP 35 HE1 -0.16 0.05 -0.08 -0.04 10.20 9.96 2c3hG1 TRP 35 HE3 -1.79 -0.03 -0.06 -0.04 7.59 5.66 2c3hG1 TRP 35 HZ2 -0.15 0.05 -0.14 -0.04 7.44 7.16 2c3hG1 TRP 35 HZ3 -0.32 -0.01 -0.15 -0.04 7.13 6.61 2c3hG1 TRP 35 HH2 -0.09 0.08 -0.17 -0.04 7.19 6.97 2c3hG1 SER 36 H 0.08 0.00 -0.19 -0.55 8.46 7.81 2c3hG1 SER 36 HA -0.27 0.23 0.45 -0.75 4.49 4.15 2c3hG1 SER 36 HB2 -0.07 0.06 0.07 -0.04 3.95 3.96 2c3hG1 SER 36 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 2c3hG1 GLU 37 H -0.01 0.09 -0.50 -0.55 8.60 7.64 2c3hG1 GLU 37 HA -0.03 0.19 0.65 -0.75 4.29 4.35 2c3hG1 GLU 37 HB2 0.01 -0.10 0.03 -0.04 2.09 1.98 2c3hG1 GLU 37 HB3 0.00 0.02 0.13 -0.04 1.99 2.10 2c3hG1 GLU 37 HG2 0.00 0.05 -0.04 -0.04 2.34 2.32 2c3hG1 GLU 37 HG3 0.00 -0.10 -0.10 -0.04 2.34 2.10 2c3hG1 ALA 38 H -0.08 0.24 -0.46 -0.55 8.40 7.54 2c3hG1 ALA 38 HA -0.04 0.03 0.39 -0.75 4.34 3.96 2c3hG1 ALA 38 HB3 -0.04 0.02 -0.26 -0.04 1.41 1.08 2c3hG1 PRO 39 HA 0.02 0.00 0.39 -0.51 4.44 4.35 2c3hG1 PRO 39 HB2 -0.30 0.08 -0.01 -0.04 2.28 2.01 2c3hG1 PRO 39 HB3 0.01 -0.02 0.15 -0.04 2.02 2.11 2c3hG1 PRO 39 HG2 -0.31 0.03 0.12 -0.04 2.03 1.82 2c3hG1 PRO 39 HG3 0.06 -0.01 0.10 -0.04 2.03 2.15 2c3hG1 PRO 39 HD2 -0.04 0.30 0.30 -0.04 3.68 4.20 2c3hG1 PRO 39 HD3 -0.01 0.09 0.25 -0.04 3.65 3.93 2c3hG1 GLU 40 H -0.09 0.05 0.17 -0.55 8.60 8.19 2c3hG1 GLU 40 HA -0.96 0.20 0.70 -0.75 4.29 3.47 2c3hG1 GLU 40 HB2 -0.19 -0.01 0.11 -0.04 2.09 1.95 2c3hG1 GLU 40 HB3 -0.07 -0.08 0.06 -0.04 1.99 1.86 2c3hG1 GLU 40 HG2 -0.04 0.12 -0.25 -0.04 2.34 2.13 2c3hG1 GLU 40 HG3 -0.29 0.08 -0.02 -0.04 2.34 2.07 2c3hG1 MET 41 H -0.15 0.67 0.23 -0.55 8.47 8.67 2c3hG1 MET 41 HA 0.12 0.10 0.58 -0.75 4.52 4.56 2c3hG1 MET 41 HB2 0.15 0.03 0.02 -0.04 2.15 2.31 2c3hG1 MET 41 HB3 0.24 -0.07 -0.19 -0.04 2.03 1.97 2c3hG1 MET 41 HG2 0.08 -0.00 -0.30 -0.04 2.63 2.37 2c3hG1 MET 41 HG3 0.02 0.04 -0.40 -0.04 2.56 2.18 2c3hG1 MET 41 HE3 0.27 -0.03 -0.38 -0.04 2.10 1.93 2c3hG1 GLU 42 H 0.17 0.39 0.34 -0.55 8.60 8.95 2c3hG1 GLU 42 HA 0.16 -0.02 0.42 -0.75 4.29 4.10 2c3hG1 GLU 42 HB2 0.10 -0.03 0.11 -0.04 2.09 2.23 2c3hG1 GLU 42 HB3 0.10 0.09 0.03 -0.04 1.99 2.17 2c3hG1 GLU 42 HG2 0.09 -0.03 0.08 -0.04 2.34 2.43 2c3hG1 GLU 42 HG3 0.11 0.05 0.16 -0.04 2.34 2.62 2c3hG1 HIS 43 H 0.21 0.07 0.21 -0.55 8.41 8.35 2c3hG1 HIS 43 HA -0.66 0.10 0.65 -0.75 4.63 3.96 2c3hG1 HIS 43 HB2 -0.12 0.01 0.14 -0.04 3.26 3.26 2c3hG1 HIS 43 HB3 -0.05 -0.05 0.13 -0.04 3.20 3.19 2c3hG1 HIS 43 HD2 -1.00 0.05 -0.03 -0.04 6.97 5.94 2c3hG1 HIS 43 HE1 -0.05 -0.13 -0.08 -0.04 7.75 7.44 2c3hG1 TYR 44 H -0.57 0.57 0.35 -0.55 8.29 8.09 2c3hG1 TYR 44 HA -0.13 0.14 0.83 -0.75 4.56 4.65 2c3hG1 TYR 44 HB2 0.05 -0.01 -0.23 -0.04 3.06 2.82 2c3hG1 TYR 44 HB3 0.08 0.03 -0.24 -0.04 2.98 2.80 2c3hG1 TYR 44 HD2 0.14 0.01 -0.11 -0.04 7.15 7.16 2c3hG1 TYR 44 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 2c3hG1 GLU 45 H -0.08 0.45 0.13 -0.55 8.60 8.55 2c3hG1 GLU 45 HA -0.15 0.02 0.35 -0.75 4.29 3.76 2c3hG1 GLU 45 HB2 -0.40 0.26 0.04 -0.04 2.09 1.94 2c3hG1 GLU 45 HB3 -0.02 -0.06 -0.05 -0.04 1.99 1.81 2c3hG1 GLU 45 HG2 0.05 -0.04 -0.17 -0.04 2.34 2.13 2c3hG1 GLU 45 HG3 -0.04 0.00 0.08 -0.04 2.34 2.34 2c3hG1 GLY 46 H 0.18 0.15 0.12 -0.55 8.43 8.33 2c3hG1 GLY 46 HA2 0.14 0.05 0.36 -0.51 4.01 4.05 2c3hG1 GLY 46 HA3 0.17 0.03 0.53 -0.51 4.01 4.23 2c3hG1 ASP 47 H 0.08 0.12 0.22 -0.55 8.40 8.28 2c3hG1 ASP 47 HA 0.18 0.17 0.59 -0.75 4.63 4.81 2c3hG1 ASP 47 HB2 -0.28 -0.03 0.09 -0.04 2.71 2.45 2c3hG1 ASP 47 HB3 -0.19 0.15 0.18 -0.04 2.70 2.80 2c3hG1 TRP 48 H 0.28 0.42 -0.31 -0.55 7.97 7.81 2c3hG1 TRP 48 HA 0.16 0.20 0.55 -0.75 4.62 4.79 2c3hG1 TRP 48 HB2 0.28 0.10 0.17 -0.04 3.23 3.74 2c3hG1 TRP 48 HB3 0.29 0.02 -0.05 -0.04 3.23 3.46 2c3hG1 TRP 48 HD1 0.10 0.05 0.06 -0.04 7.22 7.39 2c3hG1 TRP 48 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.11 2c3hG1 TRP 48 HE3 0.22 0.04 -0.30 -0.04 7.59 7.51 2c3hG1 TRP 48 HZ2 -0.08 0.01 -0.08 -0.04 7.44 7.25 2c3hG1 TRP 48 HZ3 0.24 0.01 -0.38 -0.04 7.13 6.96 2c3hG1 TRP 48 HH2 0.07 -0.02 -0.39 -0.04 7.19 6.80 2c3hG1 TYR 49 H 0.49 0.53 0.44 -0.55 8.29 9.19 2c3hG1 TYR 49 HA 0.19 0.11 0.90 -0.75 4.56 5.01 2c3hG1 TYR 49 HB2 0.22 -0.02 0.07 -0.04 3.06 3.29 2c3hG1 TYR 49 HB3 0.16 0.05 -0.12 -0.04 2.98 3.03 2c3hG1 TYR 49 HD2 0.13 0.23 -0.24 -0.04 7.15 7.22 2c3hG1 TYR 49 HE2 0.15 -0.03 -0.04 -0.04 6.85 6.89 2c3hG1 THR 50 H 0.20 0.67 0.20 -0.55 8.28 8.81 2c3hG1 THR 50 HA -0.17 0.35 1.13 -0.75 4.39 4.95 2c3hG1 THR 50 HB -0.31 -0.05 -0.33 -0.04 4.32 3.59 2c3hG1 THR 50 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 2c3hG1 HIS 51 H -0.16 0.73 0.40 -0.55 8.41 8.83 2c3hG1 HIS 51 HA -0.08 0.03 0.41 -0.75 4.63 4.24 2c3hG1 HIS 51 HB2 0.01 0.07 -0.02 -0.04 3.26 3.29 2c3hG1 HIS 51 HB3 -0.01 -0.01 -0.07 -0.04 3.20 3.07 2c3hG1 HIS 51 HD2 -0.08 -0.05 -0.41 -0.04 6.97 6.38 2c3hG1 HIS 51 HE1 0.03 -0.05 0.04 -0.04 7.75 7.73 2c3hG1 THR 52 H -0.76 0.19 0.13 -0.55 8.28 7.30 2c3hG1 THR 52 HA -0.22 0.42 1.07 -0.75 4.39 4.90 2c3hG1 THR 52 HB -0.27 -0.04 0.10 -0.04 4.32 4.07 2c3hG1 THR 52 HG23 -0.15 -0.01 -0.30 -0.04 1.22 0.72 2c3hG1 ILE 53 H -0.18 0.65 0.23 -0.55 8.25 8.40 2c3hG1 ILE 53 HA -0.17 0.08 0.75 -0.75 4.18 4.08 2c3hG1 ILE 53 HB -0.27 -0.04 0.07 -0.04 1.89 1.61 2c3hG1 ILE 53 HG12 -0.42 0.03 -0.11 -0.04 1.49 0.94 2c3hG1 ILE 53 HG13 -0.17 0.03 -0.08 -0.04 1.21 0.95 2c3hG1 ILE 53 HG23 -0.55 0.03 -0.12 -0.04 0.93 0.24 2c3hG1 ILE 53 HD13 -0.56 0.00 -0.17 -0.04 0.88 0.11 2c3hG1 GLU 54 H -0.09 0.16 0.13 -0.55 8.60 8.25 2c3hG1 GLU 54 HA -0.09 0.04 0.51 -0.75 4.29 4.00 2c3hG1 GLU 54 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.10 2c3hG1 GLU 54 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.94 2c3hG1 GLU 54 HG2 -0.10 0.10 0.01 -0.04 2.34 2.31 2c3hG1 GLU 54 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.28 2c3hG1 GLY 55 H -0.06 0.18 0.17 -0.55 8.43 8.17 2c3hG1 GLY 55 HA2 -0.04 -0.00 0.26 -0.51 4.01 3.72 2c3hG1 GLY 55 HA3 -0.03 0.03 0.19 -0.51 4.01 3.69 2c3hG1 VAL 56 H -0.08 0.23 -0.09 -0.55 8.24 7.75 2c3hG1 VAL 56 HA -0.06 0.15 0.54 -0.75 4.13 4.01 2c3hG1 VAL 56 HB -0.12 0.01 -0.49 -0.04 2.12 1.48 2c3hG1 VAL 56 HG13 -0.17 -0.02 -0.40 -0.04 0.97 0.34 2c3hG1 VAL 56 HG23 -0.08 0.00 -0.18 -0.04 0.95 0.65 2c3hG1 GLU 57 H -0.06 0.70 0.61 -0.55 8.60 9.31 2c3hG1 GLU 57 HA -0.07 0.17 0.88 -0.75 4.29 4.52 2c3hG1 GLU 57 HB2 -0.03 0.05 0.15 -0.04 2.09 2.22 2c3hG1 GLU 57 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.90 2c3hG1 GLU 57 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.28 2c3hG1 GLU 57 HG3 -0.02 -0.08 0.02 -0.04 2.34 2.22 2c3hG1 SER 58 H -0.09 0.44 0.32 -0.55 8.46 8.59 2c3hG1 SER 58 HA -0.29 0.09 1.14 -0.75 4.49 4.68 2c3hG1 SER 58 HB2 -0.48 0.03 -0.10 -0.04 3.95 3.35 2c3hG1 SER 58 HB3 -0.10 -0.03 -0.21 -0.04 3.93 3.55 2c3hG1 VAL 59 H -0.44 1.18 0.56 -0.55 8.24 8.99 2c3hG1 VAL 59 HA -0.14 0.18 0.59 -0.75 4.13 4.00 2c3hG1 VAL 59 HB -0.23 -0.09 -0.39 -0.04 2.12 1.37 2c3hG1 VAL 59 HG13 -0.20 -0.01 -0.40 -0.04 0.97 0.32 2c3hG1 VAL 59 HG23 -0.14 0.02 -0.07 -0.04 0.95 0.72 2c3hG1 ARG 60 H -0.27 0.50 0.19 -0.55 8.46 8.33 2c3hG1 ARG 60 HA -0.13 0.33 0.61 -0.75 4.34 4.40 2c3hG1 ARG 60 HB2 -1.22 -0.11 -0.04 -0.04 1.90 0.49 2c3hG1 ARG 60 HB3 -0.34 -0.04 -0.09 -0.04 1.80 1.29 2c3hG1 ARG 60 HG2 0.08 0.06 -0.04 -0.04 1.67 1.73 2c3hG1 ARG 60 HG3 -0.12 0.01 -0.08 -0.04 1.67 1.43 2c3hG1 ARG 60 HD2 -0.11 -0.07 -0.06 -0.04 3.22 2.94 2c3hG1 ARG 60 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 2c3hG1 LEU 61 H -0.02 0.59 0.09 -0.55 8.37 8.49 2c3hG1 LEU 61 HA 0.06 0.25 1.08 -0.75 4.35 4.98 2c3hG1 LEU 61 HB2 -0.12 0.12 0.00 -0.04 1.64 1.60 2c3hG1 LEU 61 HB3 -0.05 -0.03 -0.26 -0.04 1.64 1.26 2c3hG1 LEU 61 HG -0.03 0.14 -0.08 -0.04 1.64 1.63 2c3hG1 LEU 61 HD13 -0.12 -0.03 -0.28 -0.04 0.93 0.45 2c3hG1 LEU 61 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.61 2c3hG1 LEU 62 H 0.14 0.66 0.28 -0.55 8.37 8.90 2c3hG1 LEU 62 HA -0.09 0.15 0.83 -0.75 4.35 4.48 2c3hG1 LEU 62 HB2 0.48 -0.09 -0.06 -0.04 1.64 1.92 2c3hG1 LEU 62 HB3 0.30 0.14 -0.12 -0.04 1.64 1.91 2c3hG1 LEU 62 HG 0.12 0.05 -0.06 -0.04 1.64 1.70 2c3hG1 LEU 62 HD13 0.50 -0.06 -0.33 -0.04 0.93 1.00 2c3hG1 LEU 62 HD23 0.19 0.08 -0.20 -0.04 0.89 0.91 2c3hG1 PHE 63 H 0.06 0.75 0.37 -0.55 8.34 8.96 2c3hG1 PHE 63 HA -0.04 0.28 1.03 -0.75 4.62 5.14 2c3hG1 PHE 63 HB2 0.04 -0.06 0.14 -0.04 3.15 3.22 2c3hG1 PHE 63 HB3 -0.54 0.02 0.06 -0.04 3.06 2.56 2c3hG1 PHE 63 HD2 -0.36 0.09 -0.03 -0.04 7.28 6.94 2c3hG1 PHE 63 HE2 -0.47 -0.04 -0.17 -0.04 7.38 6.67 2c3hG1 PHE 63 HZ -0.03 -0.02 -0.14 -0.04 7.32 7.09 2c3hG1 LYS 64 H 0.14 0.66 0.36 -0.55 8.42 9.03 2c3hG1 LYS 64 HA -0.21 0.05 0.49 -0.75 4.32 3.90 2c3hG1 LYS 64 HB2 -0.38 0.18 0.15 -0.04 1.87 1.78 2c3hG1 LYS 64 HB3 -0.35 -0.04 -0.10 -0.04 1.79 1.26 2c3hG1 LYS 64 HG2 -0.41 -0.08 -0.21 -0.04 1.46 0.72 2c3hG1 LYS 64 HG3 -0.43 0.03 -0.27 -0.04 1.46 0.75 2c3hG1 LYS 64 HD2 -3.01 -0.11 -0.13 -0.04 1.69 -1.60 2c3hG1 LYS 64 HD3 -1.20 0.08 -0.10 -0.04 1.68 0.42 2c3hG1 LYS 64 HE2 -0.74 0.07 -0.06 -0.04 2.99 2.22 2c3hG1 LYS 64 HE3 -2.13 -0.16 -0.13 -0.04 2.99 0.53 2c3hG1 ASP 65 H -0.48 0.32 0.06 -0.55 8.40 7.75 2c3hG1 ASP 65 HA 0.04 0.37 0.65 -0.75 4.63 4.94 2c3hG1 ASP 65 HB2 -0.02 -0.19 0.14 -0.04 2.71 2.59 2c3hG1 ASP 65 HB3 0.07 0.24 -0.11 -0.04 2.70 2.86 2c3hG1 ARG 66 H -0.09 0.11 0.10 -0.55 8.46 8.03 2c3hG1 ARG 66 HA -0.29 0.21 0.52 -0.75 4.34 4.01 2c3hG1 ARG 66 HB2 -0.06 -0.06 0.13 -0.04 1.90 1.86 2c3hG1 ARG 66 HB3 -0.09 -0.02 -0.00 -0.04 1.80 1.65 2c3hG1 ARG 66 HG2 -0.12 -0.02 0.07 -0.04 1.67 1.56 2c3hG1 ARG 66 HG3 -0.35 0.11 0.03 -0.04 1.67 1.41 2c3hG1 ARG 66 HD2 -0.01 0.05 -0.00 -0.04 3.22 3.22 2c3hG1 ARG 66 HD3 0.07 -0.01 0.02 -0.04 3.22 3.26 2c3hG1 GLY 67 H -0.15 -0.12 -0.22 -0.55 8.43 7.39 2c3hG1 GLY 67 HA2 -0.08 0.16 0.62 -0.51 4.01 4.20 2c3hG1 GLY 67 HA3 -0.12 -0.10 0.37 -0.51 4.01 3.65 2c3hG1 THR 68 H -0.12 0.05 0.09 -0.55 8.28 7.75 2c3hG1 THR 68 HA -0.03 0.39 0.89 -0.75 4.39 4.88 2c3hG1 THR 68 HB -0.01 0.02 0.16 -0.04 4.32 4.45 2c3hG1 THR 68 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.00 2c3hG1 ASN 69 H -0.33 -0.09 -0.02 -0.55 8.53 7.55 2c3hG1 ASN 69 HA -0.26 0.13 0.63 -0.75 4.76 4.50 2c3hG1 ASN 69 HB2 -1.50 -0.09 -0.01 -0.04 2.88 1.24 2c3hG1 ASN 69 HB3 -1.43 0.07 -0.02 -0.04 2.79 1.37 2c3hG1 ASN 69 HD21 -0.19 0.08 -0.04 -0.04 7.03 6.84 2c3hG1 ASN 69 HD22 -0.50 -0.09 0.02 -0.04 7.74 7.13 2c3hG1 GLN 70 H -0.04 0.27 0.20 -0.55 8.47 8.35 2c3hG1 GLN 70 HA 0.11 0.20 0.58 -0.75 4.36 4.50 2c3hG1 GLN 70 HB2 0.43 0.13 -0.00 -0.04 2.15 2.66 2c3hG1 GLN 70 HB3 0.32 0.04 -0.11 -0.04 2.02 2.23 2c3hG1 GLN 70 HG2 0.12 -0.01 -0.13 -0.04 2.40 2.34 2c3hG1 GLN 70 HG3 0.18 -0.02 -0.18 -0.04 2.39 2.32 2c3hG1 GLN 70 HE21 -0.11 -0.20 -0.30 -0.04 6.97 6.32 2c3hG1 GLN 70 HE22 0.17 0.68 -0.22 -0.04 7.69 8.28 2c3hG1 TRP 71 H 0.68 0.71 0.19 -0.55 7.97 9.00 2c3hG1 TRP 71 HA 0.31 -0.03 0.61 -0.75 4.62 4.76 2c3hG1 TRP 71 HB2 0.70 -0.04 -0.21 -0.04 3.23 3.65 2c3hG1 TRP 71 HB3 0.59 -0.02 0.12 -0.04 3.23 3.89 2c3hG1 TRP 71 HD1 0.28 -0.01 0.06 -0.04 7.22 7.51 2c3hG1 TRP 71 HE1 0.46 0.01 0.01 -0.04 10.20 10.64 2c3hG1 TRP 71 HE3 0.01 0.01 -0.06 -0.04 7.59 7.51 2c3hG1 TRP 71 HZ2 0.21 0.04 0.05 -0.04 7.44 7.70 2c3hG1 TRP 71 HZ3 -0.27 0.08 -0.06 -0.04 7.13 6.83 2c3hG1 TRP 71 HH2 -0.12 0.04 -0.08 -0.04 7.19 6.99 2c3hG1 PRO 72 HA 0.54 0.00 0.36 -0.51 4.44 4.84 2c3hG1 PRO 72 HB2 0.00 0.19 -0.15 -0.04 2.28 2.29 2c3hG1 PRO 72 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 2c3hG1 PRO 72 HG2 -0.41 0.35 0.06 -0.04 2.03 1.98 2c3hG1 PRO 72 HG3 -1.10 -0.05 0.07 -0.04 2.03 0.92 2c3hG1 PRO 72 HD2 -0.09 0.09 0.38 -0.04 3.68 4.02 2c3hG1 PRO 72 HD3 -0.55 0.08 0.35 -0.04 3.65 3.49 2c3hG1 GLY 73 H 0.14 0.04 0.09 -0.55 8.43 8.14 2c3hG1 GLY 73 HA2 0.11 0.18 0.24 -0.51 4.01 4.02 2c3hG1 GLY 73 HA3 0.06 -0.01 0.32 -0.51 4.01 3.87 2c3hG1 PRO 74 HA -0.16 0.02 0.35 -0.51 4.44 4.14 2c3hG1 PRO 74 HB2 -0.07 -0.01 0.12 -0.04 2.28 2.28 2c3hG1 PRO 74 HB3 -0.12 0.02 0.05 -0.04 2.02 1.93 2c3hG1 PRO 74 HG2 -0.04 0.01 0.09 -0.04 2.03 2.06 2c3hG1 PRO 74 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 2c3hG1 PRO 74 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 2c3hG1 PRO 74 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 2c3hG1 GLY 75 H -0.25 0.13 0.11 -0.55 8.43 7.87 2c3hG1 GLY 75 HA2 -0.18 -0.03 0.29 -0.51 4.01 3.58 2c3hG1 GLY 75 HA3 -0.12 0.04 0.44 -0.51 4.01 3.86 2c3hG1 GLU 76 H -0.04 0.45 -0.55 -0.55 8.60 7.91 2c3hG1 GLU 76 HA 0.00 0.02 0.41 -0.75 4.29 3.96 2c3hG1 GLU 76 HB2 0.02 0.02 -0.13 -0.04 2.09 1.97 2c3hG1 GLU 76 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 2c3hG1 GLU 76 HG2 0.01 0.11 -0.24 -0.04 2.34 2.18 2c3hG1 GLU 76 HG3 0.05 -0.21 -0.02 -0.04 2.34 2.12 2c3hG1 PRO 77 HA 0.14 -0.01 0.24 -0.51 4.44 4.31 2c3hG1 PRO 77 HB2 0.10 0.12 -0.03 -0.04 2.28 2.43 2c3hG1 PRO 77 HB3 0.10 -0.02 0.08 -0.04 2.02 2.14 2c3hG1 PRO 77 HG2 0.05 0.02 0.03 -0.04 2.03 2.09 2c3hG1 PRO 77 HG3 0.05 0.00 0.06 -0.04 2.03 2.10 2c3hG1 PRO 77 HD2 0.03 0.03 0.16 -0.04 3.68 3.87 2c3hG1 PRO 77 HD3 0.03 0.15 0.21 -0.04 3.65 3.99 2c3hG1 GLY 78 H 0.36 -0.00 0.03 -0.55 8.43 8.27 2c3hG1 GLY 78 HA2 0.02 0.14 0.38 -0.51 4.01 4.04 2c3hG1 GLY 78 HA3 0.17 -0.09 0.08 -0.51 4.01 3.66 2c3hG1 PHE 79 H -0.08 0.38 0.34 -0.55 8.34 8.43 2c3hG1 PHE 79 HA 0.11 0.00 0.56 -0.75 4.62 4.54 2c3hG1 PHE 79 HB2 0.14 0.03 0.12 -0.04 3.15 3.40 2c3hG1 PHE 79 HB3 0.08 0.02 -0.04 -0.04 3.06 3.07 2c3hG1 PHE 79 HD2 0.13 0.02 0.02 -0.04 7.28 7.41 2c3hG1 PHE 79 HE2 -0.27 -0.01 -0.08 -0.04 7.38 6.98 2c3hG1 PHE 79 HZ -0.02 -0.04 -0.05 -0.04 7.32 7.17 2c3hG1 PHE 80 H 0.24 0.08 0.21 -0.55 8.34 8.32 2c3hG1 PHE 80 HA -0.12 0.32 1.06 -0.75 4.62 5.12 2c3hG1 PHE 80 HB2 -0.05 0.01 0.10 -0.04 3.15 3.16 2c3hG1 PHE 80 HB3 -0.06 -0.07 0.16 -0.04 3.06 3.05 2c3hG1 PHE 80 HD2 -0.10 -0.02 -0.14 -0.04 7.28 6.97 2c3hG1 PHE 80 HE2 -0.08 -0.01 -0.13 -0.04 7.38 7.12 2c3hG1 PHE 80 HZ -0.06 -0.02 -0.11 -0.04 7.32 7.08 2c3hG1 ARG 81 H -0.82 0.83 0.40 -0.55 8.46 8.32 2c3hG1 ARG 81 HA -0.63 0.03 0.60 -0.75 4.34 3.59 2c3hG1 ARG 81 HB2 -0.49 0.02 -0.11 -0.04 1.90 1.29 2c3hG1 ARG 81 HB3 -0.45 0.08 -0.00 -0.04 1.80 1.38 2c3hG1 ARG 81 HG2 -0.97 0.21 -0.30 -0.04 1.67 0.57 2c3hG1 ARG 81 HG3 -1.31 -0.04 -0.25 -0.04 1.67 0.02 2c3hG1 ARG 81 HD2 -0.79 -0.09 -0.06 -0.04 3.22 2.25 2c3hG1 ARG 81 HD3 -0.45 0.21 0.09 -0.04 3.22 3.04 2c3hG1 ASP 82 H -0.32 0.28 0.08 -0.55 8.40 7.89 2c3hG1 ASP 82 HA -0.23 0.18 0.38 -0.75 4.63 4.21 2c3hG1 ASP 82 HB2 -0.75 0.03 -0.21 -0.04 2.71 1.73 2c3hG1 ASP 82 HB3 -0.39 -0.00 0.11 -0.04 2.70 2.37 2c3hG1 GLN 83 H -0.24 0.22 0.26 -0.55 8.47 8.17 2c3hG1 GLN 83 HA -0.08 0.18 0.67 -0.75 4.36 4.37 2c3hG1 GLN 83 HB2 -0.05 -0.00 -0.04 -0.04 2.15 2.02 2c3hG1 GLN 83 HB3 -0.01 0.02 0.19 -0.04 2.02 2.18 2c3hG1 GLN 83 HG2 -0.04 0.13 0.02 -0.04 2.40 2.46 2c3hG1 GLN 83 HG3 -0.06 -0.13 -0.35 -0.04 2.39 1.81 2c3hG1 GLN 83 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.88 2c3hG1 GLN 83 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 2c3hG1 ASP 84 H -0.02 0.10 0.21 -0.55 8.40 8.14 2c3hG1 ASP 84 HA 0.02 0.28 0.75 -0.75 4.63 4.92 2c3hG1 ASP 84 HB2 0.09 -0.05 0.14 -0.04 2.71 2.85 2c3hG1 ASP 84 HB3 0.09 0.07 0.16 -0.04 2.70 2.98 2c3hG1 GLY 85 H 0.36 0.04 0.17 -0.55 8.43 8.45 2c3hG1 GLY 85 HA2 0.34 0.08 0.36 -0.51 4.01 4.28 2c3hG1 GLY 85 HA3 0.14 0.25 0.62 -0.51 4.01 4.51 2c3hG1 TRP 86 H 0.70 0.48 0.29 -0.55 7.97 8.89 2c3hG1 TRP 86 HA 0.43 0.30 1.29 -0.75 4.62 5.88 2c3hG1 TRP 86 HB2 0.10 0.02 -0.06 -0.04 3.23 3.24 2c3hG1 TRP 86 HB3 -0.11 -0.02 -0.14 -0.04 3.23 2.92 2c3hG1 TRP 86 HD1 0.02 0.17 -0.44 -0.04 7.22 6.93 2c3hG1 TRP 86 HE1 -0.28 0.08 -0.07 -0.04 10.20 9.89 2c3hG1 TRP 86 HE3 -2.08 0.01 -0.12 -0.04 7.59 5.36 2c3hG1 TRP 86 HZ2 -0.88 0.02 -0.05 -0.04 7.44 6.49 2c3hG1 TRP 86 HZ3 -1.20 0.01 -0.08 -0.04 7.13 5.81 2c3hG1 TRP 86 HH2 -1.11 0.02 -0.07 -0.04 7.19 5.98 2c3hG1 PHE 87 H 0.37 0.86 0.33 -0.55 8.34 9.34 2c3hG1 PHE 87 HA -0.42 0.39 1.20 -0.75 4.62 5.03 2c3hG1 PHE 87 HB2 -2.50 -0.01 -0.10 -0.04 3.15 0.50 2c3hG1 PHE 87 HB3 -0.75 0.04 0.17 -0.04 3.06 2.48 2c3hG1 PHE 87 HD2 -1.76 0.02 -0.25 -0.04 7.28 5.25 2c3hG1 PHE 87 HE2 -1.93 0.05 -0.18 -0.04 7.38 5.28 2c3hG1 PHE 87 HZ -0.64 0.09 -0.08 -0.04 7.32 6.64 2c3hG1 ASP 88 H -0.49 0.46 0.26 -0.55 8.40 8.08 2c3hG1 ASP 88 HA -0.74 0.23 0.92 -0.75 4.63 4.28 2c3hG1 ASP 88 HB2 -0.27 0.01 0.22 -0.04 2.71 2.64 2c3hG1 ASP 88 HB3 -0.13 0.01 -0.01 -0.04 2.70 2.53 2c3hG1 GLY 89 H -2.78 0.15 -0.10 -0.55 8.43 5.16 2c3hG1 GLY 89 HA2 -0.28 0.02 0.39 -0.51 4.01 3.63 2c3hG1 GLY 89 HA3 -0.18 0.22 0.83 -0.51 4.01 4.37 2c3hG1 GLU 90 H -0.60 0.11 -0.09 -0.55 8.60 7.47 2c3hG1 GLU 90 HA -0.23 0.17 0.37 -0.75 4.29 3.85 2c3hG1 GLU 90 HB2 -0.36 0.02 -0.05 -0.04 2.09 1.66 2c3hG1 GLU 90 HB3 -0.14 0.00 0.18 -0.04 1.99 2.00 2c3hG1 GLU 90 HG2 -0.09 -0.10 -0.54 -0.04 2.34 1.57 2c3hG1 GLU 90 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.22 2c3hG1 TRP 91 H 0.09 0.15 0.15 -0.55 7.97 7.81 2c3hG1 TRP 91 HA 0.06 0.24 0.77 -0.75 4.62 4.93 2c3hG1 TRP 91 HB2 -0.04 -0.02 0.11 -0.04 3.23 3.24 2c3hG1 TRP 91 HB3 0.02 0.03 -0.05 -0.04 3.23 3.19 2c3hG1 TRP 91 HD1 -0.16 -0.02 -0.02 -0.04 7.22 6.97 2c3hG1 TRP 91 HE1 -1.87 0.00 -0.07 -0.04 10.20 8.22 2c3hG1 TRP 91 HE3 0.18 -0.07 -0.17 -0.04 7.59 7.50 2c3hG1 TRP 91 HZ2 -0.19 0.03 -0.12 -0.04 7.44 7.11 2c3hG1 TRP 91 HZ3 0.18 -0.01 -0.23 -0.04 7.13 7.03 2c3hG1 TRP 91 HH2 0.18 0.03 -0.16 -0.04 7.19 7.21 2c3hG1 HIS 92 H 0.46 0.48 0.34 -0.55 8.41 9.15 2c3hG1 HIS 92 HA 0.15 0.11 0.78 -0.75 4.63 4.92 2c3hG1 HIS 92 HB2 0.06 0.12 0.01 -0.04 3.26 3.41 2c3hG1 HIS 92 HB3 0.01 -0.07 0.13 -0.04 3.20 3.23 2c3hG1 HIS 92 HD2 0.12 0.19 -0.01 -0.04 6.97 7.24 2c3hG1 HIS 92 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.58 2c3hG1 VAL 93 H 0.17 0.14 0.14 -0.55 8.24 8.14 2c3hG1 VAL 93 HA 0.26 0.13 0.80 -0.75 4.13 4.57 2c3hG1 VAL 93 HB 0.11 0.14 0.16 -0.04 2.12 2.49 2c3hG1 VAL 93 HG13 0.08 -0.00 0.08 -0.04 0.97 1.09 2c3hG1 VAL 93 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 2c3hG1 ASP 94 H -0.00 0.06 -0.07 -0.55 8.40 7.84 2c3hG1 ASP 94 HA -0.33 0.24 0.86 -0.75 4.63 4.65 2c3hG1 ASP 94 HB2 -0.26 0.00 -0.10 -0.04 2.71 2.31 2c3hG1 ASP 94 HB3 -0.36 0.03 0.04 -0.04 2.70 2.36 2c3hG1 ARG 95 H -2.03 0.11 0.02 -0.55 8.46 6.01 2c3hG1 ARG 95 HA -1.49 0.07 0.44 -0.75 4.34 2.61 2c3hG1 ARG 95 HB2 -3.28 -0.01 0.04 -0.04 1.90 -1.39 2c3hG1 ARG 95 HB3 -1.40 -0.05 0.10 -0.04 1.80 0.40 2c3hG1 ARG 95 HG2 -0.65 -0.04 -0.15 -0.04 1.67 0.79 2c3hG1 ARG 95 HG3 -0.74 0.22 -0.37 -0.04 1.67 0.74 2c3hG1 ARG 95 HD2 -0.53 0.00 -0.09 -0.04 3.22 2.57 2c3hG1 ARG 95 HD3 -1.58 -0.03 -0.06 -0.04 3.22 1.51 2c3hG1 PRO 96 HA -0.33 0.10 0.15 -0.51 4.44 3.86 2c3hG1 PRO 96 HB2 -0.20 0.01 0.04 -0.04 2.28 2.09 2c3hG1 PRO 96 HB3 -0.32 0.02 0.04 -0.04 2.02 1.73 2c3hG1 PRO 96 HG2 -0.37 0.01 0.02 -0.04 2.03 1.65 2c3hG1 PRO 96 HG3 -1.18 0.07 0.04 -0.04 2.03 0.92 2c3hG1 PRO 96 HD2 -0.38 0.06 0.09 -0.04 3.68 3.40 2c3hG1 PRO 96 HD3 -0.53 0.22 0.22 -0.04 3.65 3.51