============================================================================= 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 6 0.840 4.893 36.304 51.077 -99.200 -91.000 PHE 7 1.000 -4.319 38.779 56.709 -99.200 -91.000 TRP 13 1.040 -8.520 38.537 62.264 -99.200 -91.000 TRP6 13 1.020 -8.681 38.100 59.939 -99.200 -91.000 HIS 17 0.900 -7.966 28.459 57.569 -99.200 -91.000 TYR 19 0.840 -14.027 32.469 49.379 -99.200 -91.000 TYR 20 0.840 -7.990 30.198 46.120 -99.200 -91.000 TYR 21 0.840 -14.781 36.103 44.809 -99.200 -91.000 TRP 32 1.040 -16.543 32.089 54.864 -99.200 -91.000 TRP6 32 1.020 -15.334 33.939 54.071 -99.200 -91.000 HIS 40 0.900 4.862 31.668 61.750 -99.200 -91.000 TYR 41 0.840 7.953 34.931 54.986 -99.200 -91.000 TRP 45 1.040 4.523 40.122 57.738 -99.200 -91.000 TRP6 45 1.020 3.145 41.102 56.076 -99.200 -91.000 TYR 46 0.840 0.241 33.169 60.261 -99.200 -91.000 HIS 48 0.900 -2.503 28.656 49.868 -99.200 -91.000 PHE 60 1.000 -5.565 38.499 53.059 -99.200 -91.000 TRP 68 1.040 -9.101 43.761 56.177 -99.200 -91.000 TRP6 68 1.020 -7.257 44.252 57.566 -99.200 -91.000 PHE 76 1.000 -8.524 43.694 50.421 -99.200 -91.000 PHE 77 1.000 -7.902 41.746 39.528 -99.200 -91.000 TRP 83 1.040 5.216 40.723 50.710 -99.200 -91.000 TRP6 83 1.020 6.208 39.514 52.502 -99.200 -91.000 PHE 84 1.000 -4.653 44.077 53.308 -99.200 -91.000 TRP 88 1.040 -3.852 44.456 48.743 -99.200 -91.000 TRP6 88 1.020 -3.230 42.171 48.874 -99.200 -91.000 HIS 89 0.900 2.447 47.804 51.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c3hA1 SER 4 HA -0.04 -0.03 0.14 -0.75 4.49 3.81 2c3hA1 SER 4 HB2 -0.04 -0.07 -0.18 -0.04 3.95 3.63 2c3hA1 SER 4 HB3 -0.05 -0.06 0.09 -0.04 3.93 3.87 2c3hA1 GLY 5 H -0.07 0.35 0.12 -0.55 8.43 8.28 2c3hA1 GLY 5 HA2 -0.10 -0.02 0.43 -0.51 4.01 3.81 2c3hA1 GLY 5 HA3 -0.09 0.13 0.83 -0.51 4.01 4.37 2c3hA1 LEU 6 H -0.15 0.37 0.17 -0.55 8.37 8.20 2c3hA1 LEU 6 HA -0.11 0.11 0.68 -0.75 4.35 4.27 2c3hA1 LEU 6 HB2 -0.18 -0.00 -0.03 -0.04 1.64 1.39 2c3hA1 LEU 6 HB3 -0.16 0.00 -0.19 -0.04 1.64 1.26 2c3hA1 LEU 6 HG -0.17 0.01 -0.35 -0.04 1.64 1.09 2c3hA1 LEU 6 HD13 -0.13 0.02 -0.37 -0.04 0.93 0.42 2c3hA1 LEU 6 HD23 -0.23 -0.01 -0.48 -0.04 0.89 0.13 2c3hA1 THR 7 H -0.10 0.18 0.20 -0.55 8.28 8.00 2c3hA1 THR 7 HA -0.24 0.23 0.86 -0.75 4.39 4.48 2c3hA1 THR 7 HB -0.11 -0.04 0.12 -0.04 4.32 4.24 2c3hA1 THR 7 HG23 -0.54 -0.01 -0.15 -0.04 1.22 0.48 2c3hA1 ILE 8 H -0.29 0.57 0.27 -0.55 8.25 8.25 2c3hA1 ILE 8 HA 0.01 0.21 1.05 -0.75 4.18 4.69 2c3hA1 ILE 8 HB 0.04 0.05 0.03 -0.04 1.89 1.97 2c3hA1 ILE 8 HG12 0.23 -0.01 -0.08 -0.04 1.49 1.58 2c3hA1 ILE 8 HG13 0.02 0.10 -0.36 -0.04 1.21 0.93 2c3hA1 ILE 8 HG23 0.45 -0.00 -0.20 -0.04 0.93 1.13 2c3hA1 ILE 8 HD13 -0.07 0.00 -0.25 -0.04 0.88 0.51 2c3hA1 TYR 9 H 0.08 1.06 0.51 -0.55 8.29 9.39 2c3hA1 TYR 9 HA -0.07 0.38 1.14 -0.75 4.56 5.26 2c3hA1 TYR 9 HB2 -1.10 -0.08 0.05 -0.04 3.06 1.88 2c3hA1 TYR 9 HB3 -0.58 -0.04 0.01 -0.04 2.98 2.32 2c3hA1 TYR 9 HD2 -1.18 0.04 -0.24 -0.04 7.15 5.73 2c3hA1 TYR 9 HE2 -0.73 0.01 -0.15 -0.04 6.85 5.93 2c3hA1 PHE 10 H 0.48 0.59 0.34 -0.55 8.34 9.20 2c3hA1 PHE 10 HA -0.16 0.15 1.01 -0.75 4.62 4.86 2c3hA1 PHE 10 HB2 -0.49 0.02 -0.22 -0.04 3.15 2.42 2c3hA1 PHE 10 HB3 -0.08 -0.01 -0.02 -0.04 3.06 2.91 2c3hA1 PHE 10 HD2 -0.77 -0.02 -0.05 -0.04 7.28 6.40 2c3hA1 PHE 10 HE2 -0.59 -0.05 -0.10 -0.04 7.38 6.59 2c3hA1 PHE 10 HZ -0.81 -0.07 -0.10 -0.04 7.32 6.30 2c3hA1 LYS 11 H -1.07 0.56 0.25 -0.55 8.42 7.61 2c3hA1 LYS 11 HA -1.13 0.08 0.60 -0.75 4.32 3.11 2c3hA1 LYS 11 HB2 -2.13 -0.06 0.07 -0.04 1.87 -0.28 2c3hA1 LYS 11 HB3 -1.01 -0.01 0.16 -0.04 1.79 0.88 2c3hA1 LYS 11 HG2 -0.72 0.14 -0.17 -0.04 1.46 0.67 2c3hA1 LYS 11 HG3 -1.46 -0.09 -0.07 -0.04 1.46 -0.20 2c3hA1 LYS 11 HD2 -0.57 -0.03 0.01 -0.04 1.69 1.07 2c3hA1 LYS 11 HD3 -0.42 0.02 -0.03 -0.04 1.68 1.21 2c3hA1 LYS 11 HE2 -0.38 -0.06 -0.01 -0.04 2.99 2.50 2c3hA1 LYS 11 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.87 2c3hA1 LYS 12 H -0.40 0.55 0.27 -0.55 8.42 8.29 2c3hA1 LYS 12 HA -0.71 0.05 0.29 -0.75 4.32 3.20 2c3hA1 LYS 12 HB2 -0.09 0.02 0.13 -0.04 1.87 1.89 2c3hA1 LYS 12 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 2c3hA1 LYS 12 HG2 0.00 0.27 -0.18 -0.04 1.46 1.51 2c3hA1 LYS 12 HG3 0.11 -0.05 -0.02 -0.04 1.46 1.46 2c3hA1 LYS 12 HD2 0.07 0.24 -0.35 -0.04 1.69 1.61 2c3hA1 LYS 12 HD3 -0.21 -0.10 -0.04 -0.04 1.68 1.29 2c3hA1 LYS 12 HE2 0.10 -0.13 -0.08 -0.04 2.99 2.84 2c3hA1 LYS 12 HE3 0.11 -0.11 -0.05 -0.04 2.99 2.90 2c3hA1 PRO 13 HA -0.24 0.05 0.58 -0.51 4.44 4.31 2c3hA1 PRO 13 HB2 -0.39 -0.10 -0.01 -0.04 2.28 1.74 2c3hA1 PRO 13 HB3 -0.26 0.01 0.10 -0.04 2.02 1.83 2c3hA1 PRO 13 HG2 -2.14 0.00 -0.01 -0.04 2.03 -0.16 2c3hA1 PRO 13 HG3 -0.38 0.09 0.04 -0.04 2.03 1.74 2c3hA1 PRO 13 HD2 -1.07 0.07 0.13 -0.04 3.68 2.76 2c3hA1 PRO 13 HD3 -0.98 0.24 0.17 -0.04 3.65 3.04 2c3hA1 ASP 14 H -0.07 0.10 0.15 -0.55 8.40 8.03 2c3hA1 ASP 14 HA -0.01 0.15 0.33 -0.75 4.63 4.35 2c3hA1 ASP 14 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.74 2c3hA1 ASP 14 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 2c3hA1 SER 15 H 0.10 0.00 -0.22 -0.55 8.46 7.79 2c3hA1 SER 15 HA 0.10 0.13 0.36 -0.75 4.49 4.33 2c3hA1 SER 15 HB2 0.11 -0.00 0.10 -0.04 3.95 4.11 2c3hA1 SER 15 HB3 0.09 -0.04 0.04 -0.04 3.93 3.99 2c3hA1 TRP 16 H 0.33 0.45 -0.57 -0.55 7.97 7.63 2c3hA1 TRP 16 HA 0.04 -0.04 0.69 -0.75 4.62 4.56 2c3hA1 TRP 16 HB2 0.06 0.21 0.01 -0.04 3.23 3.47 2c3hA1 TRP 16 HB3 0.07 0.22 -0.10 -0.04 3.23 3.38 2c3hA1 TRP 16 HD1 0.06 -0.13 -0.29 -0.04 7.22 6.82 2c3hA1 TRP 16 HE1 0.08 -0.01 -0.10 -0.04 10.20 10.14 2c3hA1 TRP 16 HE3 0.24 0.14 -0.25 -0.04 7.59 7.67 2c3hA1 TRP 16 HZ2 0.35 0.08 -0.38 -0.04 7.44 7.45 2c3hA1 TRP 16 HZ3 0.17 0.04 -0.38 -0.04 7.13 6.92 2c3hA1 TRP 16 HH2 0.44 0.07 -0.41 -0.04 7.19 7.24 2c3hA1 GLY 17 H 0.06 -0.06 0.11 -0.55 8.43 7.99 2c3hA1 GLY 17 HA2 0.08 0.14 0.61 -0.51 4.01 4.33 2c3hA1 GLY 17 HA3 0.04 -0.10 0.36 -0.51 4.01 3.81 2c3hA1 THR 18 H 0.06 0.02 0.12 -0.55 8.28 7.93 2c3hA1 THR 18 HA -0.16 0.19 0.40 -0.75 4.39 4.06 2c3hA1 THR 18 HB -0.14 0.05 0.10 -0.04 4.32 4.30 2c3hA1 THR 18 HG23 0.07 -0.03 0.09 -0.04 1.22 1.31 2c3hA1 PRO 19 HA 0.34 0.19 0.51 -0.51 4.44 4.96 2c3hA1 PRO 19 HB2 0.26 0.02 -0.10 -0.04 2.28 2.42 2c3hA1 PRO 19 HB3 0.53 -0.01 0.03 -0.04 2.02 2.53 2c3hA1 PRO 19 HG2 -0.22 -0.02 0.06 -0.04 2.03 1.80 2c3hA1 PRO 19 HG3 -0.07 0.05 0.04 -0.04 2.03 2.01 2c3hA1 PRO 19 HD2 -1.30 0.04 0.20 -0.04 3.68 2.58 2c3hA1 PRO 19 HD3 -0.38 0.20 0.18 -0.04 3.65 3.62 2c3hA1 HIS 20 H 0.26 0.95 0.37 -0.55 8.41 9.45 2c3hA1 HIS 20 HA -0.01 0.20 0.80 -0.75 4.63 4.87 2c3hA1 HIS 20 HB2 -0.17 -0.07 -0.22 -0.04 3.26 2.77 2c3hA1 HIS 20 HB3 -0.12 0.06 -0.46 -0.04 3.20 2.64 2c3hA1 HIS 20 HD2 -0.04 0.06 -0.39 -0.04 6.97 6.55 2c3hA1 HIS 20 HE1 -0.04 -0.08 -0.05 -0.04 7.75 7.54 2c3hA1 LEU 21 H -0.02 0.66 0.04 -0.55 8.37 8.51 2c3hA1 LEU 21 HA 0.02 0.19 0.97 -0.75 4.35 4.78 2c3hA1 LEU 21 HB2 0.07 -0.04 -0.13 -0.04 1.64 1.50 2c3hA1 LEU 21 HB3 -0.06 -0.01 0.06 -0.04 1.64 1.59 2c3hA1 LEU 21 HG 0.06 0.08 -0.31 -0.04 1.64 1.44 2c3hA1 LEU 21 HD13 -0.09 0.00 -0.14 -0.04 0.93 0.66 2c3hA1 LEU 21 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.68 2c3hA1 TYR 22 H 0.06 0.70 0.25 -0.55 8.29 8.75 2c3hA1 TYR 22 HA -0.11 0.14 0.84 -0.75 4.56 4.68 2c3hA1 TYR 22 HB2 -0.30 0.05 -0.02 -0.04 3.06 2.74 2c3hA1 TYR 22 HB3 -0.02 0.03 0.05 -0.04 2.98 3.00 2c3hA1 TYR 22 HD2 0.18 0.01 -0.23 -0.04 7.15 7.07 2c3hA1 TYR 22 HE2 0.09 -0.02 -0.15 -0.04 6.85 6.73 2c3hA1 TYR 23 H -0.98 0.28 0.18 -0.55 8.29 7.23 2c3hA1 TYR 23 HA -0.20 0.24 0.93 -0.75 4.56 4.77 2c3hA1 TYR 23 HB2 -0.17 0.03 0.02 -0.04 3.06 2.90 2c3hA1 TYR 23 HB3 -0.15 0.02 -0.23 -0.04 2.98 2.58 2c3hA1 TYR 23 HD2 -0.10 0.00 -0.31 -0.04 7.15 6.70 2c3hA1 TYR 23 HE2 -0.05 0.09 0.01 -0.04 6.85 6.85 2c3hA1 TYR 24 H -0.23 0.73 0.37 -0.55 8.29 8.61 2c3hA1 TYR 24 HA -0.08 0.12 0.64 -0.75 4.56 4.49 2c3hA1 TYR 24 HB2 -0.01 -0.12 0.16 -0.04 3.06 3.05 2c3hA1 TYR 24 HB3 -0.15 0.12 -0.14 -0.04 2.98 2.77 2c3hA1 TYR 24 HD2 0.00 -0.04 -0.19 -0.04 7.15 6.89 2c3hA1 TYR 24 HE2 0.12 0.02 -0.14 -0.04 6.85 6.82 2c3hA1 ASP 25 H 0.21 0.14 0.14 -0.55 8.40 8.35 2c3hA1 ASP 25 HA 0.07 0.04 0.30 -0.75 4.63 4.29 2c3hA1 ASP 25 HB2 -0.24 0.06 -0.00 -0.04 2.71 2.48 2c3hA1 ASP 25 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 2c3hA1 THR 26 H 0.05 -0.00 -0.23 -0.55 8.28 7.56 2c3hA1 THR 26 HA -0.02 0.23 0.52 -0.75 4.39 4.36 2c3hA1 THR 26 HB 0.01 0.20 -0.07 -0.04 4.32 4.42 2c3hA1 THR 26 HG23 0.15 -0.00 -0.12 -0.04 1.22 1.20 2c3hA1 ASN 27 H -0.03 0.70 0.27 -0.55 8.53 8.92 2c3hA1 ASN 27 HA 0.01 -0.06 0.49 -0.75 4.76 4.44 2c3hA1 ASN 27 HB2 0.03 0.09 -0.12 -0.04 2.88 2.84 2c3hA1 ASN 27 HB3 0.02 -0.08 0.15 -0.04 2.79 2.84 2c3hA1 ASN 27 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2c3hA1 ASN 27 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.70 2c3hA1 PRO 28 HA 0.00 0.03 0.36 -0.51 4.44 4.33 2c3hA1 PRO 28 HB2 -0.00 0.17 -0.02 -0.04 2.28 2.39 2c3hA1 PRO 28 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 2c3hA1 PRO 28 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 2c3hA1 PRO 28 HG3 -0.01 -0.03 0.07 -0.04 2.03 2.02 2c3hA1 PRO 28 HD2 -0.02 0.53 0.47 -0.04 3.68 4.61 2c3hA1 PRO 28 HD3 -0.02 -0.00 0.48 -0.04 3.65 4.06 2c3hA1 LYS 29 H 0.01 0.04 0.08 -0.55 8.42 7.99 2c3hA1 LYS 29 HA 0.03 0.10 0.20 -0.75 4.32 3.89 2c3hA1 LYS 29 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 2c3hA1 LYS 29 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 2c3hA1 LYS 29 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 2c3hA1 LYS 29 HG3 0.03 0.01 -0.18 -0.04 1.46 1.28 2c3hA1 LYS 29 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 2c3hA1 LYS 29 HD3 0.04 -0.06 0.13 -0.04 1.68 1.75 2c3hA1 LYS 29 HE2 0.04 0.37 0.03 -0.04 2.99 3.39 2c3hA1 LYS 29 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 2c3hA1 VAL 30 H 0.04 0.24 0.20 -0.55 8.24 8.18 2c3hA1 VAL 30 HA 0.03 0.06 0.69 -0.75 4.13 4.15 2c3hA1 VAL 30 HB 0.02 0.16 -0.30 -0.04 2.12 1.96 2c3hA1 VAL 30 HG13 0.10 0.04 -0.12 -0.04 0.97 0.95 2c3hA1 VAL 30 HG23 0.02 0.03 -0.00 -0.04 0.95 0.95 2c3hA1 ASP 31 H 0.05 0.10 0.11 -0.55 8.40 8.11 2c3hA1 ASP 31 HA 0.03 0.01 0.48 -0.75 4.63 4.39 2c3hA1 ASP 31 HB2 0.05 0.01 0.12 -0.04 2.71 2.84 2c3hA1 ASP 31 HB3 0.03 0.02 0.01 -0.04 2.70 2.71 2c3hA1 GLU 32 H -0.00 0.10 0.13 -0.55 8.60 8.28 2c3hA1 GLU 32 HA -0.20 0.26 0.89 -0.75 4.29 4.48 2c3hA1 GLU 32 HB2 -0.01 -0.11 0.18 -0.04 2.09 2.12 2c3hA1 GLU 32 HB3 -0.09 0.09 0.10 -0.04 1.99 2.04 2c3hA1 GLU 32 HG2 -0.02 0.15 0.01 -0.04 2.34 2.44 2c3hA1 GLU 32 HG3 0.06 0.19 -0.28 -0.04 2.34 2.26 2c3hA1 PRO 33 HA -0.03 -0.08 0.54 -0.51 4.44 4.36 2c3hA1 PRO 33 HB2 -0.05 0.15 -0.31 -0.04 2.28 2.03 2c3hA1 PRO 33 HB3 -0.06 0.06 -0.02 -0.04 2.02 1.95 2c3hA1 PRO 33 HG2 -0.51 -0.02 0.13 -0.04 2.03 1.59 2c3hA1 PRO 33 HG3 -0.25 0.10 0.11 -0.04 2.03 1.94 2c3hA1 PRO 33 HD2 -0.70 0.18 0.25 -0.04 3.68 3.37 2c3hA1 PRO 33 HD3 -0.13 0.10 -0.00 -0.04 3.65 3.58 2c3hA1 THR 34 H 0.04 0.08 0.16 -0.55 8.28 8.01 2c3hA1 THR 34 HA 0.17 0.07 0.59 -0.75 4.39 4.46 2c3hA1 THR 34 HB 0.04 0.02 0.15 -0.04 4.32 4.49 2c3hA1 THR 34 HG23 0.06 -0.06 -0.08 -0.04 1.22 1.10 2c3hA1 TRP 35 H 0.24 0.15 0.10 -0.55 7.97 7.91 2c3hA1 TRP 35 HA -0.28 0.12 0.40 -0.75 4.62 4.10 2c3hA1 TRP 35 HB2 -0.37 0.01 0.12 -0.04 3.23 2.95 2c3hA1 TRP 35 HB3 -0.17 -0.08 0.10 -0.04 3.23 3.04 2c3hA1 TRP 35 HD1 -0.15 -0.04 -0.11 -0.04 7.22 6.88 2c3hA1 TRP 35 HE1 -0.15 0.05 -0.08 -0.04 10.20 9.99 2c3hA1 TRP 35 HE3 -1.54 -0.04 -0.04 -0.04 7.59 5.93 2c3hA1 TRP 35 HZ2 -0.12 0.06 -0.13 -0.04 7.44 7.20 2c3hA1 TRP 35 HZ3 -0.27 -0.00 -0.14 -0.04 7.13 6.69 2c3hA1 TRP 35 HH2 -0.05 0.08 -0.16 -0.04 7.19 7.03 2c3hA1 SER 36 H 0.10 0.01 -0.20 -0.55 8.46 7.82 2c3hA1 SER 36 HA -0.20 0.20 0.25 -0.75 4.49 3.99 2c3hA1 SER 36 HB2 -0.04 0.05 0.07 -0.04 3.95 3.99 2c3hA1 SER 36 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 2c3hA1 GLU 37 H -0.00 0.12 -0.57 -0.55 8.60 7.60 2c3hA1 GLU 37 HA -0.02 0.23 0.85 -0.75 4.29 4.59 2c3hA1 GLU 37 HB2 0.01 -0.14 0.04 -0.04 2.09 1.96 2c3hA1 GLU 37 HB3 0.01 -0.00 0.10 -0.04 1.99 2.05 2c3hA1 GLU 37 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2c3hA1 GLU 37 HG3 -0.00 0.06 -0.24 -0.04 2.34 2.11 2c3hA1 ALA 38 H -0.07 0.28 -0.30 -0.55 8.40 7.76 2c3hA1 ALA 38 HA -0.04 0.02 0.42 -0.75 4.34 3.99 2c3hA1 ALA 38 HB3 -0.06 0.01 -0.23 -0.04 1.41 1.09 2c3hA1 PRO 39 HA 0.00 0.03 0.44 -0.51 4.44 4.41 2c3hA1 PRO 39 HB2 -0.22 0.10 -0.02 -0.04 2.28 2.10 2c3hA1 PRO 39 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 2c3hA1 PRO 39 HG2 -0.46 -0.00 0.09 -0.04 2.03 1.62 2c3hA1 PRO 39 HG3 -0.03 -0.01 0.10 -0.04 2.03 2.05 2c3hA1 PRO 39 HD2 -0.04 0.49 0.33 -0.04 3.68 4.41 2c3hA1 PRO 39 HD3 -0.04 0.07 0.27 -0.04 3.65 3.90 2c3hA1 GLU 40 H -0.20 0.07 0.15 -0.55 8.60 8.07 2c3hA1 GLU 40 HA -0.94 0.15 0.50 -0.75 4.29 3.24 2c3hA1 GLU 40 HB2 -0.12 -0.08 0.14 -0.04 2.09 1.99 2c3hA1 GLU 40 HB3 -0.08 0.02 -0.18 -0.04 1.99 1.70 2c3hA1 GLU 40 HG2 -0.51 0.09 -0.01 -0.04 2.34 1.86 2c3hA1 GLU 40 HG3 -0.07 -0.04 0.02 -0.04 2.34 2.21 2c3hA1 MET 41 H -0.14 0.75 0.32 -0.55 8.47 8.86 2c3hA1 MET 41 HA 0.12 0.09 0.68 -0.75 4.52 4.66 2c3hA1 MET 41 HB2 0.17 0.01 0.02 -0.04 2.15 2.31 2c3hA1 MET 41 HB3 0.25 -0.09 -0.17 -0.04 2.03 1.98 2c3hA1 MET 41 HG2 0.09 -0.02 -0.26 -0.04 2.63 2.41 2c3hA1 MET 41 HG3 0.05 0.06 -0.32 -0.04 2.56 2.32 2c3hA1 MET 41 HE3 0.29 -0.02 -0.34 -0.04 2.10 1.99 2c3hA1 GLU 42 H 0.18 0.30 0.31 -0.55 8.60 8.84 2c3hA1 GLU 42 HA 0.18 -0.02 0.57 -0.75 4.29 4.27 2c3hA1 GLU 42 HB2 0.12 0.07 0.21 -0.04 2.09 2.45 2c3hA1 GLU 42 HB3 0.13 0.07 -0.08 -0.04 1.99 2.06 2c3hA1 GLU 42 HG2 0.08 0.00 0.06 -0.04 2.34 2.44 2c3hA1 GLU 42 HG3 0.10 -0.02 0.11 -0.04 2.34 2.49 2c3hA1 HIS 43 H 0.27 0.06 0.18 -0.55 8.41 8.37 2c3hA1 HIS 43 HA -0.46 0.08 0.56 -0.75 4.63 4.07 2c3hA1 HIS 43 HB2 0.05 0.01 0.12 -0.04 3.26 3.39 2c3hA1 HIS 43 HB3 0.00 -0.05 0.12 -0.04 3.20 3.23 2c3hA1 HIS 43 HD2 -0.81 0.09 -0.00 -0.04 6.97 6.20 2c3hA1 HIS 43 HE1 -0.05 -0.10 -0.04 -0.04 7.75 7.52 2c3hA1 TYR 44 H 0.01 0.60 0.32 -0.55 8.29 8.68 2c3hA1 TYR 44 HA -0.09 0.17 0.92 -0.75 4.56 4.80 2c3hA1 TYR 44 HB2 0.14 -0.01 -0.22 -0.04 3.06 2.94 2c3hA1 TYR 44 HB3 0.20 0.00 -0.21 -0.04 2.98 2.93 2c3hA1 TYR 44 HD2 0.16 0.00 -0.07 -0.04 7.15 7.20 2c3hA1 TYR 44 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 2c3hA1 GLU 45 H 0.24 0.32 0.09 -0.55 8.60 8.70 2c3hA1 GLU 45 HA -0.27 0.11 0.63 -0.75 4.29 4.01 2c3hA1 GLU 45 HB2 -0.08 -0.05 -0.01 -0.04 2.09 1.90 2c3hA1 GLU 45 HB3 -0.01 -0.02 -0.06 -0.04 1.99 1.85 2c3hA1 GLU 45 HG2 -0.27 0.01 0.08 -0.04 2.34 2.11 2c3hA1 GLU 45 HG3 -0.76 0.12 -0.22 -0.04 2.34 1.44 2c3hA1 GLY 46 H 0.11 0.16 0.09 -0.55 8.43 8.24 2c3hA1 GLY 46 HA2 0.12 0.05 0.35 -0.51 4.01 4.03 2c3hA1 GLY 46 HA3 0.15 0.01 0.49 -0.51 4.01 4.15 2c3hA1 ASP 47 H 0.09 0.11 0.25 -0.55 8.40 8.31 2c3hA1 ASP 47 HA 0.04 0.17 0.61 -0.75 4.63 4.70 2c3hA1 ASP 47 HB2 -0.33 -0.02 0.11 -0.04 2.71 2.43 2c3hA1 ASP 47 HB3 -0.28 0.05 0.15 -0.04 2.70 2.59 2c3hA1 TRP 48 H 0.38 0.40 -0.17 -0.55 7.97 8.03 2c3hA1 TRP 48 HA 0.15 0.19 0.48 -0.75 4.62 4.68 2c3hA1 TRP 48 HB2 0.34 0.06 0.19 -0.04 3.23 3.78 2c3hA1 TRP 48 HB3 0.31 0.02 -0.05 -0.04 3.23 3.48 2c3hA1 TRP 48 HD1 0.13 0.07 0.10 -0.04 7.22 7.47 2c3hA1 TRP 48 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 2c3hA1 TRP 48 HE3 0.15 0.02 -0.27 -0.04 7.59 7.45 2c3hA1 TRP 48 HZ2 -0.06 0.03 -0.07 -0.04 7.44 7.30 2c3hA1 TRP 48 HZ3 0.19 -0.04 -0.32 -0.04 7.13 6.92 2c3hA1 TRP 48 HH2 0.09 -0.03 -0.38 -0.04 7.19 6.83 2c3hA1 TYR 49 H 0.52 0.47 0.40 -0.55 8.29 9.12 2c3hA1 TYR 49 HA 0.34 0.08 0.93 -0.75 4.56 5.15 2c3hA1 TYR 49 HB2 0.25 0.02 0.07 -0.04 3.06 3.37 2c3hA1 TYR 49 HB3 0.21 0.05 -0.07 -0.04 2.98 3.12 2c3hA1 TYR 49 HD2 0.13 0.18 -0.26 -0.04 7.15 7.15 2c3hA1 TYR 49 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 2c3hA1 THR 50 H 0.28 0.68 0.21 -0.55 8.28 8.89 2c3hA1 THR 50 HA -0.12 0.40 1.15 -0.75 4.39 5.06 2c3hA1 THR 50 HB -0.17 -0.08 -0.41 -0.04 4.32 3.62 2c3hA1 THR 50 HG23 0.05 0.02 -0.16 -0.04 1.22 1.08 2c3hA1 HIS 51 H -0.11 0.62 0.37 -0.55 8.41 8.73 2c3hA1 HIS 51 HA -0.07 0.04 0.37 -0.75 4.63 4.21 2c3hA1 HIS 51 HB2 0.02 0.09 0.07 -0.04 3.26 3.40 2c3hA1 HIS 51 HB3 -0.00 -0.02 -0.02 -0.04 3.20 3.12 2c3hA1 HIS 51 HD2 -0.11 -0.07 -0.39 -0.04 6.97 6.36 2c3hA1 HIS 51 HE1 0.02 -0.06 0.04 -0.04 7.75 7.72 2c3hA1 THR 52 H -0.62 0.18 0.13 -0.55 8.28 7.42 2c3hA1 THR 52 HA -0.24 0.48 1.13 -0.75 4.39 5.01 2c3hA1 THR 52 HB -0.27 -0.04 0.09 -0.04 4.32 4.05 2c3hA1 THR 52 HG23 -0.15 -0.01 -0.37 -0.04 1.22 0.65 2c3hA1 ILE 53 H -0.21 0.68 0.22 -0.55 8.25 8.39 2c3hA1 ILE 53 HA -0.20 0.12 0.85 -0.75 4.18 4.20 2c3hA1 ILE 53 HB -0.30 -0.11 0.12 -0.04 1.89 1.56 2c3hA1 ILE 53 HG12 -0.97 0.05 -0.07 -0.04 1.49 0.46 2c3hA1 ILE 53 HG13 -0.23 -0.03 -0.19 -0.04 1.21 0.73 2c3hA1 ILE 53 HG23 -0.37 0.02 -0.17 -0.04 0.93 0.38 2c3hA1 ILE 53 HD13 -0.63 -0.00 -0.15 -0.04 0.88 0.06 2c3hA1 GLU 54 H -0.10 0.17 0.07 -0.55 8.60 8.19 2c3hA1 GLU 54 HA -0.09 0.09 0.51 -0.75 4.29 4.05 2c3hA1 GLU 54 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.04 2c3hA1 GLU 54 HB3 -0.04 0.02 0.06 -0.04 1.99 1.98 2c3hA1 GLU 54 HG2 -0.08 0.05 0.06 -0.04 2.34 2.33 2c3hA1 GLU 54 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 2c3hA1 GLY 55 H -0.06 0.22 -0.00 -0.55 8.43 8.05 2c3hA1 GLY 55 HA2 -0.03 0.03 0.18 -0.51 4.01 3.68 2c3hA1 GLY 55 HA3 -0.03 0.07 0.13 -0.51 4.01 3.67 2c3hA1 VAL 56 H -0.07 0.10 -0.09 -0.55 8.24 7.63 2c3hA1 VAL 56 HA -0.05 0.20 0.42 -0.75 4.13 3.93 2c3hA1 VAL 56 HB -0.12 0.06 -0.37 -0.04 2.12 1.65 2c3hA1 VAL 56 HG13 -0.16 -0.04 -0.36 -0.04 0.97 0.37 2c3hA1 VAL 56 HG23 -0.08 0.02 -0.23 -0.04 0.95 0.62 2c3hA1 GLU 57 H -0.05 0.70 0.64 -0.55 8.60 9.34 2c3hA1 GLU 57 HA -0.07 0.08 0.94 -0.75 4.29 4.49 2c3hA1 GLU 57 HB2 -0.03 0.04 0.18 -0.04 2.09 2.24 2c3hA1 GLU 57 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 2c3hA1 GLU 57 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 2c3hA1 GLU 57 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 2c3hA1 SER 58 H -0.08 0.55 0.39 -0.55 8.46 8.78 2c3hA1 SER 58 HA -0.31 0.23 1.15 -0.75 4.49 4.81 2c3hA1 SER 58 HB2 -0.45 -0.00 0.04 -0.04 3.95 3.50 2c3hA1 SER 58 HB3 -0.07 -0.04 -0.05 -0.04 3.93 3.73 2c3hA1 VAL 59 H -0.49 0.77 0.43 -0.55 8.24 8.40 2c3hA1 VAL 59 HA -0.13 0.15 0.52 -0.75 4.13 3.92 2c3hA1 VAL 59 HB -0.22 -0.07 -0.45 -0.04 2.12 1.34 2c3hA1 VAL 59 HG13 -0.21 -0.01 -0.32 -0.04 0.97 0.38 2c3hA1 VAL 59 HG23 -0.13 0.02 -0.06 -0.04 0.95 0.73 2c3hA1 ARG 60 H -0.26 0.61 0.25 -0.55 8.46 8.51 2c3hA1 ARG 60 HA -0.12 0.42 0.68 -0.75 4.34 4.57 2c3hA1 ARG 60 HB2 -1.08 -0.05 0.00 -0.04 1.90 0.73 2c3hA1 ARG 60 HB3 -0.41 -0.09 -0.06 -0.04 1.80 1.20 2c3hA1 ARG 60 HG2 0.10 0.07 -0.11 -0.04 1.67 1.69 2c3hA1 ARG 60 HG3 -0.02 -0.01 -0.13 -0.04 1.67 1.47 2c3hA1 ARG 60 HD2 -0.08 -0.06 -0.06 -0.04 3.22 2.98 2c3hA1 ARG 60 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2c3hA1 LEU 61 H -0.03 0.53 0.22 -0.55 8.37 8.55 2c3hA1 LEU 61 HA 0.03 0.25 1.17 -0.75 4.35 5.04 2c3hA1 LEU 61 HB2 -0.13 0.15 0.03 -0.04 1.64 1.65 2c3hA1 LEU 61 HB3 -0.08 -0.05 -0.29 -0.04 1.64 1.18 2c3hA1 LEU 61 HG 0.01 0.01 0.00 -0.04 1.64 1.62 2c3hA1 LEU 61 HD13 -0.38 -0.02 -0.26 -0.04 0.93 0.23 2c3hA1 LEU 61 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.58 2c3hA1 LEU 62 H 0.14 0.73 0.32 -0.55 8.37 9.02 2c3hA1 LEU 62 HA -0.01 0.19 0.97 -0.75 4.35 4.74 2c3hA1 LEU 62 HB2 0.54 -0.10 -0.04 -0.04 1.64 2.00 2c3hA1 LEU 62 HB3 0.37 0.12 -0.14 -0.04 1.64 1.95 2c3hA1 LEU 62 HG 0.13 0.08 -0.09 -0.04 1.64 1.72 2c3hA1 LEU 62 HD13 0.51 -0.07 -0.34 -0.04 0.93 0.98 2c3hA1 LEU 62 HD23 0.20 0.08 -0.20 -0.04 0.89 0.93 2c3hA1 PHE 63 H 0.08 0.59 0.32 -0.55 8.34 8.78 2c3hA1 PHE 63 HA -0.05 0.31 1.03 -0.75 4.62 5.15 2c3hA1 PHE 63 HB2 -0.16 -0.07 0.11 -0.04 3.15 2.99 2c3hA1 PHE 63 HB3 -0.65 0.04 0.07 -0.04 3.06 2.48 2c3hA1 PHE 63 HD2 -0.44 0.09 -0.03 -0.04 7.28 6.86 2c3hA1 PHE 63 HE2 -0.56 -0.03 -0.15 -0.04 7.38 6.59 2c3hA1 PHE 63 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.10 2c3hA1 LYS 64 H 0.17 0.62 0.31 -0.55 8.42 8.97 2c3hA1 LYS 64 HA -0.18 0.10 0.49 -0.75 4.32 3.97 2c3hA1 LYS 64 HB2 -0.46 0.19 0.11 -0.04 1.87 1.67 2c3hA1 LYS 64 HB3 -0.45 -0.03 0.00 -0.04 1.79 1.28 2c3hA1 LYS 64 HG2 -0.39 -0.05 -0.23 -0.04 1.46 0.74 2c3hA1 LYS 64 HG3 -0.38 -0.04 -0.23 -0.04 1.46 0.77 2c3hA1 LYS 64 HD2 -2.66 -0.13 -0.11 -0.04 1.69 -1.25 2c3hA1 LYS 64 HD3 -0.93 0.09 -0.09 -0.04 1.68 0.70 2c3hA1 LYS 64 HE2 -1.18 0.01 -0.07 -0.04 2.99 1.71 2c3hA1 LYS 64 HE3 -2.50 -0.17 -0.16 -0.04 2.99 0.12 2c3hA1 ASP 65 H -0.51 0.25 0.04 -0.55 8.40 7.63 2c3hA1 ASP 65 HA -0.01 0.33 0.57 -0.75 4.63 4.77 2c3hA1 ASP 65 HB2 -0.05 -0.09 0.05 -0.04 2.71 2.58 2c3hA1 ASP 65 HB3 -0.02 0.18 -0.12 -0.04 2.70 2.70 2c3hA1 ARG 66 H -0.15 0.12 0.08 -0.55 8.46 7.96 2c3hA1 ARG 66 HA -0.37 0.21 0.55 -0.75 4.34 3.97 2c3hA1 ARG 66 HB2 -0.10 -0.10 0.10 -0.04 1.90 1.76 2c3hA1 ARG 66 HB3 -0.13 0.00 0.09 -0.04 1.80 1.73 2c3hA1 ARG 66 HG2 -0.40 0.12 0.01 -0.04 1.67 1.36 2c3hA1 ARG 66 HG3 -0.12 0.01 0.02 -0.04 1.67 1.54 2c3hA1 ARG 66 HD2 0.05 0.02 0.01 -0.04 3.22 3.27 2c3hA1 ARG 66 HD3 0.01 -0.06 0.03 -0.04 3.22 3.15 2c3hA1 GLY 67 H -0.18 -0.12 -0.27 -0.55 8.43 7.32 2c3hA1 GLY 67 HA2 -0.09 0.15 0.58 -0.51 4.01 4.14 2c3hA1 GLY 67 HA3 -0.13 -0.11 0.35 -0.51 4.01 3.62 2c3hA1 THR 68 H -0.11 0.08 0.09 -0.55 8.28 7.79 2c3hA1 THR 68 HA -0.00 0.30 0.78 -0.75 4.39 4.71 2c3hA1 THR 68 HB -0.02 0.02 0.14 -0.04 4.32 4.42 2c3hA1 THR 68 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 2c3hA1 ASN 69 H -0.33 -0.06 -0.16 -0.55 8.53 7.44 2c3hA1 ASN 69 HA -0.21 0.13 0.57 -0.75 4.76 4.51 2c3hA1 ASN 69 HB2 -1.33 -0.11 0.00 -0.04 2.88 1.40 2c3hA1 ASN 69 HB3 -1.39 0.09 -0.05 -0.04 2.79 1.41 2c3hA1 ASN 69 HD21 -0.18 0.10 -0.00 -0.04 7.03 6.90 2c3hA1 ASN 69 HD22 -0.53 -0.11 0.04 -0.04 7.74 7.10 2c3hA1 GLN 70 H 0.06 0.29 0.21 -0.55 8.47 8.49 2c3hA1 GLN 70 HA 0.16 0.17 0.48 -0.75 4.36 4.43 2c3hA1 GLN 70 HB2 0.51 0.12 0.04 -0.04 2.15 2.77 2c3hA1 GLN 70 HB3 0.47 0.03 -0.05 -0.04 2.02 2.43 2c3hA1 GLN 70 HG2 0.15 -0.08 -0.16 -0.04 2.40 2.28 2c3hA1 GLN 70 HG3 0.22 0.07 -0.33 -0.04 2.39 2.31 2c3hA1 GLN 70 HE21 -0.46 -0.10 -0.08 -0.04 6.97 6.29 2c3hA1 GLN 70 HE22 0.14 0.06 -0.15 -0.04 7.69 7.70 2c3hA1 TRP 71 H 0.72 0.80 0.20 -0.55 7.97 9.15 2c3hA1 TRP 71 HA 0.34 -0.05 0.55 -0.75 4.62 4.71 2c3hA1 TRP 71 HB2 0.69 -0.01 -0.23 -0.04 3.23 3.64 2c3hA1 TRP 71 HB3 0.57 -0.02 0.11 -0.04 3.23 3.84 2c3hA1 TRP 71 HD1 0.35 -0.00 0.01 -0.04 7.22 7.54 2c3hA1 TRP 71 HE1 0.52 0.00 0.00 -0.04 10.20 10.69 2c3hA1 TRP 71 HE3 -0.04 0.01 -0.07 -0.04 7.59 7.46 2c3hA1 TRP 71 HZ2 0.21 0.05 0.06 -0.04 7.44 7.72 2c3hA1 TRP 71 HZ3 -0.25 0.05 -0.06 -0.04 7.13 6.84 2c3hA1 TRP 71 HH2 -0.10 0.03 -0.03 -0.04 7.19 7.05 2c3hA1 PRO 72 HA 0.58 0.02 0.32 -0.51 4.44 4.84 2c3hA1 PRO 72 HB2 0.09 -0.04 0.04 -0.04 2.28 2.32 2c3hA1 PRO 72 HB3 0.06 -0.02 0.08 -0.04 2.02 2.11 2c3hA1 PRO 72 HG2 0.01 0.14 -0.20 -0.04 2.03 1.95 2c3hA1 PRO 72 HG3 -0.29 0.26 -0.05 -0.04 2.03 1.92 2c3hA1 PRO 72 HD2 -0.01 0.08 0.40 -0.04 3.68 4.11 2c3hA1 PRO 72 HD3 -0.68 0.04 0.25 -0.04 3.65 3.22 2c3hA1 GLY 73 H 0.14 0.04 0.06 -0.55 8.43 8.13 2c3hA1 GLY 73 HA2 0.09 0.10 0.23 -0.51 4.01 3.93 2c3hA1 GLY 73 HA3 0.05 0.01 0.29 -0.51 4.01 3.85 2c3hA1 PRO 74 HA -0.21 0.04 0.40 -0.51 4.44 4.16 2c3hA1 PRO 74 HB2 -0.09 -0.01 0.10 -0.04 2.28 2.24 2c3hA1 PRO 74 HB3 -0.17 0.03 0.08 -0.04 2.02 1.92 2c3hA1 PRO 74 HG2 -0.05 0.01 0.09 -0.04 2.03 2.04 2c3hA1 PRO 74 HG3 -0.06 0.11 0.09 -0.04 2.03 2.12 2c3hA1 PRO 74 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 2c3hA1 PRO 74 HD3 0.02 0.14 0.19 -0.04 3.65 3.95 2c3hA1 GLY 75 H -0.24 0.15 0.14 -0.55 8.43 7.93 2c3hA1 GLY 75 HA2 -0.16 -0.04 0.28 -0.51 4.01 3.57 2c3hA1 GLY 75 HA3 -0.11 0.05 0.25 -0.51 4.01 3.69 2c3hA1 GLU 76 H -0.03 0.47 -0.67 -0.55 8.60 7.82 2c3hA1 GLU 76 HA 0.00 0.02 0.38 -0.75 4.29 3.93 2c3hA1 GLU 76 HB2 0.02 0.03 -0.15 -0.04 2.09 1.96 2c3hA1 GLU 76 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2c3hA1 GLU 76 HG2 0.01 0.10 -0.22 -0.04 2.34 2.19 2c3hA1 GLU 76 HG3 0.05 -0.18 -0.03 -0.04 2.34 2.13 2c3hA1 PRO 77 HA 0.17 -0.03 0.30 -0.51 4.44 4.37 2c3hA1 PRO 77 HB2 0.06 0.15 -0.04 -0.04 2.28 2.41 2c3hA1 PRO 77 HB3 0.10 -0.04 0.08 -0.04 2.02 2.12 2c3hA1 PRO 77 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 2c3hA1 PRO 77 HG3 0.04 0.00 0.08 -0.04 2.03 2.11 2c3hA1 PRO 77 HD2 0.02 0.03 0.16 -0.04 3.68 3.86 2c3hA1 PRO 77 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 2c3hA1 GLY 78 H 0.37 -0.02 0.03 -0.55 8.43 8.26 2c3hA1 GLY 78 HA2 0.06 0.20 0.30 -0.51 4.01 4.06 2c3hA1 GLY 78 HA3 0.07 -0.12 0.12 -0.51 4.01 3.58 2c3hA1 PHE 79 H 0.02 0.68 0.38 -0.55 8.34 8.86 2c3hA1 PHE 79 HA 0.11 0.06 0.69 -0.75 4.62 4.73 2c3hA1 PHE 79 HB2 0.16 0.02 0.12 -0.04 3.15 3.41 2c3hA1 PHE 79 HB3 0.14 0.00 -0.02 -0.04 3.06 3.14 2c3hA1 PHE 79 HD2 0.10 0.02 0.05 -0.04 7.28 7.41 2c3hA1 PHE 79 HE2 -0.11 -0.00 -0.09 -0.04 7.38 7.14 2c3hA1 PHE 79 HZ 0.13 -0.04 -0.06 -0.04 7.32 7.31 2c3hA1 PHE 80 H 0.22 0.11 0.14 -0.55 8.34 8.26 2c3hA1 PHE 80 HA -0.12 0.38 1.05 -0.75 4.62 5.17 2c3hA1 PHE 80 HB2 -0.05 0.00 0.05 -0.04 3.15 3.11 2c3hA1 PHE 80 HB3 -0.06 -0.06 0.16 -0.04 3.06 3.05 2c3hA1 PHE 80 HD2 -0.10 -0.01 -0.12 -0.04 7.28 7.01 2c3hA1 PHE 80 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.14 2c3hA1 PHE 80 HZ -0.06 -0.02 -0.09 -0.04 7.32 7.10 2c3hA1 ARG 81 H -0.60 0.62 0.26 -0.55 8.46 8.19 2c3hA1 ARG 81 HA -0.56 0.09 0.60 -0.75 4.34 3.73 2c3hA1 ARG 81 HB2 -0.41 -0.01 0.02 -0.04 1.90 1.46 2c3hA1 ARG 81 HB3 -0.40 0.03 0.04 -0.04 1.80 1.43 2c3hA1 ARG 81 HG2 -0.87 -0.02 -0.48 -0.04 1.67 0.25 2c3hA1 ARG 81 HG3 -0.55 -0.01 -0.17 -0.04 1.67 0.90 2c3hA1 ARG 81 HD2 -0.92 -0.08 -0.09 -0.04 3.22 2.09 2c3hA1 ARG 81 HD3 -0.45 0.37 0.05 -0.04 3.22 3.15 2c3hA1 ASP 82 H -0.54 0.07 0.17 -0.55 8.40 7.56 2c3hA1 ASP 82 HA -0.23 0.10 0.51 -0.75 4.63 4.25 2c3hA1 ASP 82 HB2 -0.26 -0.00 0.10 -0.04 2.71 2.51 2c3hA1 ASP 82 HB3 -0.13 0.05 -0.03 -0.04 2.70 2.54 2c3hA1 GLN 83 H -0.24 0.35 0.19 -0.55 8.47 8.23 2c3hA1 GLN 83 HA -0.08 0.10 0.70 -0.75 4.36 4.32 2c3hA1 GLN 83 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.21 2c3hA1 GLN 83 HB3 -0.06 0.08 -0.24 -0.04 2.02 1.77 2c3hA1 GLN 83 HG2 -0.10 -0.15 -0.08 -0.04 2.40 2.03 2c3hA1 GLN 83 HG3 -0.02 0.38 -0.11 -0.04 2.39 2.60 2c3hA1 GLN 83 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 2c3hA1 GLN 83 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2c3hA1 ASP 84 H -0.02 0.08 0.20 -0.55 8.40 8.12 2c3hA1 ASP 84 HA 0.02 0.28 0.71 -0.75 4.63 4.89 2c3hA1 ASP 84 HB2 0.10 -0.04 0.14 -0.04 2.71 2.87 2c3hA1 ASP 84 HB3 0.12 0.03 0.17 -0.04 2.70 2.98 2c3hA1 GLY 85 H 0.37 0.04 0.19 -0.55 8.43 8.48 2c3hA1 GLY 85 HA2 0.25 0.11 0.50 -0.51 4.01 4.37 2c3hA1 GLY 85 HA3 0.14 0.11 0.45 -0.51 4.01 4.20 2c3hA1 TRP 86 H 0.70 0.58 0.28 -0.55 7.97 8.99 2c3hA1 TRP 86 HA 0.41 0.29 1.20 -0.75 4.62 5.76 2c3hA1 TRP 86 HB2 0.08 0.03 -0.07 -0.04 3.23 3.23 2c3hA1 TRP 86 HB3 -0.16 -0.02 -0.13 -0.04 3.23 2.87 2c3hA1 TRP 86 HD1 0.03 0.16 -0.37 -0.04 7.22 7.00 2c3hA1 TRP 86 HE1 -0.29 0.07 -0.10 -0.04 10.20 9.85 2c3hA1 TRP 86 HE3 -2.60 0.01 -0.12 -0.04 7.59 4.84 2c3hA1 TRP 86 HZ2 -1.00 0.02 -0.07 -0.04 7.44 6.35 2c3hA1 TRP 86 HZ3 -1.35 0.00 -0.07 -0.04 7.13 5.67 2c3hA1 TRP 86 HH2 -1.05 0.02 -0.07 -0.04 7.19 6.04 2c3hA1 PHE 87 H 0.46 0.56 0.26 -0.55 8.34 9.07 2c3hA1 PHE 87 HA -0.38 0.34 1.18 -0.75 4.62 5.01 2c3hA1 PHE 87 HB2 -2.15 0.02 -0.09 -0.04 3.15 0.90 2c3hA1 PHE 87 HB3 -0.69 0.06 0.20 -0.04 3.06 2.58 2c3hA1 PHE 87 HD2 -1.73 0.03 -0.24 -0.04 7.28 5.30 2c3hA1 PHE 87 HE2 -1.80 0.05 -0.17 -0.04 7.38 5.42 2c3hA1 PHE 87 HZ -0.52 0.10 -0.09 -0.04 7.32 6.76 2c3hA1 ASP 88 H -0.51 0.48 0.26 -0.55 8.40 8.08 2c3hA1 ASP 88 HA -0.69 0.20 0.92 -0.75 4.63 4.31 2c3hA1 ASP 88 HB2 -0.23 0.02 0.19 -0.04 2.71 2.65 2c3hA1 ASP 88 HB3 0.03 -0.01 -0.04 -0.04 2.70 2.64 2c3hA1 GLY 89 H -2.56 0.13 -0.11 -0.55 8.43 5.34 2c3hA1 GLY 89 HA2 -0.54 0.03 0.35 -0.51 4.01 3.34 2c3hA1 GLY 89 HA3 -0.17 0.20 0.79 -0.51 4.01 4.32 2c3hA1 GLU 90 H -0.61 0.13 -0.02 -0.55 8.60 7.55 2c3hA1 GLU 90 HA -0.16 0.16 0.36 -0.75 4.29 3.90 2c3hA1 GLU 90 HB2 -0.17 -0.00 -0.04 -0.04 2.09 1.83 2c3hA1 GLU 90 HB3 -0.09 0.02 0.14 -0.04 1.99 2.02 2c3hA1 GLU 90 HG2 -0.04 -0.06 -0.40 -0.04 2.34 1.80 2c3hA1 GLU 90 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 2c3hA1 TRP 91 H 0.12 0.14 0.14 -0.55 7.97 7.83 2c3hA1 TRP 91 HA 0.07 0.25 0.78 -0.75 4.62 4.97 2c3hA1 TRP 91 HB2 -0.01 -0.03 0.11 -0.04 3.23 3.26 2c3hA1 TRP 91 HB3 0.04 0.04 -0.06 -0.04 3.23 3.20 2c3hA1 TRP 91 HD1 -0.02 -0.02 -0.00 -0.04 7.22 7.13 2c3hA1 TRP 91 HE1 -1.38 0.01 -0.06 -0.04 10.20 8.74 2c3hA1 TRP 91 HE3 0.19 -0.05 -0.19 -0.04 7.59 7.51 2c3hA1 TRP 91 HZ2 -0.31 0.02 -0.11 -0.04 7.44 7.00 2c3hA1 TRP 91 HZ3 0.18 0.05 -0.26 -0.04 7.13 7.06 2c3hA1 TRP 91 HH2 0.13 0.04 -0.13 -0.04 7.19 7.18 2c3hA1 HIS 92 H 0.48 0.49 0.37 -0.55 8.41 9.20 2c3hA1 HIS 92 HA 0.16 0.08 0.83 -0.75 4.63 4.95 2c3hA1 HIS 92 HB2 0.14 0.04 0.05 -0.04 3.26 3.45 2c3hA1 HIS 92 HB3 0.01 -0.04 0.11 -0.04 3.20 3.24 2c3hA1 HIS 92 HD2 0.10 0.12 0.02 -0.04 6.97 7.15 2c3hA1 HIS 92 HE1 -0.00 -0.03 -0.09 -0.04 7.75 7.59 2c3hA1 VAL 93 H 0.16 0.14 0.18 -0.55 8.24 8.17 2c3hA1 VAL 93 HA 0.22 0.20 0.60 -0.75 4.13 4.40 2c3hA1 VAL 93 HB 0.09 0.04 0.10 -0.04 2.12 2.31 2c3hA1 VAL 93 HG13 0.08 0.02 0.03 -0.04 0.97 1.06 2c3hA1 VAL 93 HG23 0.05 -0.01 0.02 -0.04 0.95 0.97 2c3hA1 ASP 94 H 0.01 0.05 -0.04 -0.55 8.40 7.87 2c3hA1 ASP 94 HA -0.32 0.23 0.89 -0.75 4.63 4.68 2c3hA1 ASP 94 HB2 -0.21 -0.01 -0.09 -0.04 2.71 2.36 2c3hA1 ASP 94 HB3 -0.35 0.04 0.01 -0.04 2.70 2.36 2c3hA1 ARG 95 H -1.49 0.11 0.04 -0.55 8.46 6.57 2c3hA1 ARG 95 HA -1.62 0.07 0.41 -0.75 4.34 2.45 2c3hA1 ARG 95 HB2 -3.81 -0.00 0.05 -0.04 1.90 -1.91 2c3hA1 ARG 95 HB3 -1.43 -0.05 0.12 -0.04 1.80 0.41 2c3hA1 ARG 95 HG2 -0.68 -0.05 -0.07 -0.04 1.67 0.83 2c3hA1 ARG 95 HG3 -0.75 0.23 -0.34 -0.04 1.67 0.76 2c3hA1 ARG 95 HD2 -0.60 0.04 -0.08 -0.04 3.22 2.54 2c3hA1 ARG 95 HD3 -1.45 -0.04 -0.04 -0.04 3.22 1.65 2c3hA1 PRO 96 HA -0.32 0.14 0.28 -0.51 4.44 4.03 2c3hA1 PRO 96 HB2 -0.29 0.02 0.04 -0.04 2.28 2.00 2c3hA1 PRO 96 HB3 -0.81 0.05 0.03 -0.04 2.02 1.24 2c3hA1 PRO 96 HG2 0.06 0.01 0.02 -0.04 2.03 2.08 2c3hA1 PRO 96 HG3 -0.36 0.04 -0.00 -0.04 2.03 1.66 2c3hA1 PRO 96 HD2 -0.51 0.03 0.10 -0.04 3.68 3.26 2c3hA1 PRO 96 HD3 -0.39 0.25 0.16 -0.04 3.65 3.63