============================================================================= 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 7 0.840 1.220 57.862 68.527 -99.200 -91.000 PHE 8 1.000 10.312 57.648 62.486 -99.200 -91.000 TRP 14 1.040 13.804 57.033 57.016 -99.200 -91.000 TRP6 14 1.020 13.978 56.041 59.165 -99.200 -91.000 HIS 18 0.900 9.700 47.001 59.889 -99.200 -91.000 TYR 20 0.840 17.279 46.952 67.871 -99.200 -91.000 TYR 21 0.840 10.994 46.468 71.308 -99.200 -91.000 TYR 22 0.840 19.538 49.037 73.021 -99.200 -91.000 TRP 33 1.040 19.229 46.557 62.104 -99.200 -91.000 TRP6 33 1.020 18.715 48.554 63.258 -99.200 -91.000 HIS 41 0.900 -0.730 55.491 57.366 -99.200 -91.000 TYR 42 0.840 -2.338 58.551 64.841 -99.200 -91.000 TRP 46 1.040 2.589 62.278 62.834 -99.200 -91.000 TRP6 46 1.020 4.313 62.281 64.441 -99.200 -91.000 TYR 47 0.840 4.056 54.789 58.718 -99.200 -91.000 HIS 49 0.900 4.967 47.850 67.754 -99.200 -91.000 PHE 61 1.000 11.539 56.101 66.089 -99.200 -91.000 TRP 69 1.040 16.509 60.301 63.702 -99.200 -91.000 TRP6 69 1.020 15.241 61.791 62.324 -99.200 -91.000 PHE 77 1.000 16.164 59.223 69.305 -99.200 -91.000 PHE 78 1.000 15.295 55.846 79.724 -99.200 -91.000 TRP 84 1.040 2.412 61.703 69.923 -99.200 -91.000 TRP6 84 1.020 0.954 61.367 68.080 -99.200 -91.000 PHE 85 1.000 12.768 61.497 66.748 -99.200 -91.000 TRP 89 1.040 12.378 61.337 71.425 -99.200 -91.000 TRP6 89 1.020 10.860 59.539 71.057 -99.200 -91.000 HIS 90 0.900 7.619 67.156 69.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c3hB1 ALA 3 HA -0.04 0.16 0.04 -0.75 4.34 3.74 2c3hB1 ALA 3 HB3 -0.03 -0.02 -0.13 -0.04 1.41 1.20 2c3hB1 SER 4 H -0.03 0.20 0.11 -0.55 8.46 8.19 2c3hB1 SER 4 HA -0.03 0.08 0.75 -0.75 4.49 4.53 2c3hB1 SER 4 HB2 -0.03 -0.04 0.16 -0.04 3.95 4.00 2c3hB1 SER 4 HB3 -0.02 -0.01 0.14 -0.04 3.93 3.99 2c3hB1 GLY 5 H -0.06 0.17 -0.37 -0.55 8.43 7.62 2c3hB1 GLY 5 HA2 -0.09 -0.01 0.33 -0.51 4.01 3.73 2c3hB1 GLY 5 HA3 -0.09 0.13 0.77 -0.51 4.01 4.31 2c3hB1 LEU 6 H -0.15 0.44 0.12 -0.55 8.37 8.24 2c3hB1 LEU 6 HA -0.11 0.11 0.73 -0.75 4.35 4.33 2c3hB1 LEU 6 HB2 -0.17 0.03 -0.14 -0.04 1.64 1.32 2c3hB1 LEU 6 HB3 -0.16 -0.00 -0.20 -0.04 1.64 1.24 2c3hB1 LEU 6 HG -0.16 0.03 -0.40 -0.04 1.64 1.07 2c3hB1 LEU 6 HD13 -0.13 0.04 -0.30 -0.04 0.93 0.49 2c3hB1 LEU 6 HD23 -0.23 -0.05 -0.55 -0.04 0.89 0.01 2c3hB1 THR 7 H -0.10 0.14 0.09 -0.55 8.28 7.86 2c3hB1 THR 7 HA -0.21 0.24 1.03 -0.75 4.39 4.70 2c3hB1 THR 7 HB -0.11 -0.03 0.09 -0.04 4.32 4.23 2c3hB1 THR 7 HG23 -0.49 -0.00 -0.18 -0.04 1.22 0.51 2c3hB1 ILE 8 H -0.25 0.57 0.31 -0.55 8.25 8.33 2c3hB1 ILE 8 HA 0.04 0.27 1.10 -0.75 4.18 4.83 2c3hB1 ILE 8 HB 0.10 0.03 0.02 -0.04 1.89 1.99 2c3hB1 ILE 8 HG12 0.21 -0.01 -0.14 -0.04 1.49 1.51 2c3hB1 ILE 8 HG13 0.07 0.12 -0.28 -0.04 1.21 1.08 2c3hB1 ILE 8 HG23 0.55 0.00 -0.15 -0.04 0.93 1.29 2c3hB1 ILE 8 HD13 -0.06 -0.01 -0.36 -0.04 0.88 0.41 2c3hB1 TYR 9 H 0.13 0.94 0.42 -0.55 8.29 9.24 2c3hB1 TYR 9 HA -0.05 0.38 1.07 -0.75 4.56 5.20 2c3hB1 TYR 9 HB2 -0.77 -0.12 -0.06 -0.04 3.06 2.07 2c3hB1 TYR 9 HB3 -0.39 -0.03 -0.03 -0.04 2.98 2.48 2c3hB1 TYR 9 HD2 -1.22 0.01 -0.24 -0.04 7.15 5.65 2c3hB1 TYR 9 HE2 -0.98 -0.00 -0.16 -0.04 6.85 5.67 2c3hB1 PHE 10 H 0.51 0.62 0.33 -0.55 8.34 9.26 2c3hB1 PHE 10 HA -0.19 0.23 1.01 -0.75 4.62 4.92 2c3hB1 PHE 10 HB2 -0.53 0.03 -0.24 -0.04 3.15 2.36 2c3hB1 PHE 10 HB3 -0.09 -0.01 -0.00 -0.04 3.06 2.91 2c3hB1 PHE 10 HD2 -0.79 -0.01 -0.07 -0.04 7.28 6.37 2c3hB1 PHE 10 HE2 -0.69 -0.04 -0.10 -0.04 7.38 6.50 2c3hB1 PHE 10 HZ -1.23 -0.06 -0.10 -0.04 7.32 5.88 2c3hB1 LYS 11 H -1.16 0.58 0.28 -0.55 8.42 7.56 2c3hB1 LYS 11 HA -1.05 0.16 0.66 -0.75 4.32 3.33 2c3hB1 LYS 11 HB2 -2.54 -0.06 0.02 -0.04 1.87 -0.75 2c3hB1 LYS 11 HB3 -1.13 -0.02 0.21 -0.04 1.79 0.80 2c3hB1 LYS 11 HG2 -0.74 0.09 -0.18 -0.04 1.46 0.58 2c3hB1 LYS 11 HG3 -1.36 -0.07 -0.10 -0.04 1.46 -0.11 2c3hB1 LYS 11 HD2 -0.74 -0.03 -0.03 -0.04 1.69 0.85 2c3hB1 LYS 11 HD3 -0.54 0.02 0.00 -0.04 1.68 1.12 2c3hB1 LYS 11 HE2 -0.29 0.02 -0.03 -0.04 2.99 2.65 2c3hB1 LYS 11 HE3 -0.31 -0.06 -0.01 -0.04 2.99 2.57 2c3hB1 LYS 12 H -0.37 0.63 0.26 -0.55 8.42 8.39 2c3hB1 LYS 12 HA -0.65 0.03 0.26 -0.75 4.32 3.21 2c3hB1 LYS 12 HB2 0.04 0.07 0.14 -0.04 1.87 2.09 2c3hB1 LYS 12 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.72 2c3hB1 LYS 12 HG2 0.07 0.20 -0.18 -0.04 1.46 1.50 2c3hB1 LYS 12 HG3 0.11 -0.04 -0.04 -0.04 1.46 1.45 2c3hB1 LYS 12 HD2 0.06 0.19 -0.41 -0.04 1.69 1.49 2c3hB1 LYS 12 HD3 -0.15 -0.08 -0.09 -0.04 1.68 1.32 2c3hB1 LYS 12 HE2 0.12 -0.09 -0.11 -0.04 2.99 2.86 2c3hB1 LYS 12 HE3 0.16 -0.10 -0.08 -0.04 2.99 2.92 2c3hB1 PRO 13 HA -0.17 0.05 0.54 -0.51 4.44 4.35 2c3hB1 PRO 13 HB2 -0.05 -0.10 0.02 -0.04 2.28 2.11 2c3hB1 PRO 13 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 2c3hB1 PRO 13 HG2 -0.75 0.01 0.02 -0.04 2.03 1.28 2c3hB1 PRO 13 HG3 -0.10 0.10 0.07 -0.04 2.03 2.05 2c3hB1 PRO 13 HD2 -1.53 0.05 0.13 -0.04 3.68 2.29 2c3hB1 PRO 13 HD3 -1.01 0.21 0.17 -0.04 3.65 2.99 2c3hB1 ASP 14 H -0.01 0.10 0.17 -0.55 8.40 8.11 2c3hB1 ASP 14 HA 0.04 0.17 0.30 -0.75 4.63 4.38 2c3hB1 ASP 14 HB2 0.03 -0.06 0.11 -0.04 2.71 2.76 2c3hB1 ASP 14 HB3 0.04 0.03 0.06 -0.04 2.70 2.78 2c3hB1 SER 15 H 0.17 -0.01 -0.28 -0.55 8.46 7.79 2c3hB1 SER 15 HA 0.12 0.08 0.33 -0.75 4.49 4.27 2c3hB1 SER 15 HB2 0.12 -0.01 0.06 -0.04 3.95 4.08 2c3hB1 SER 15 HB3 0.14 -0.04 0.05 -0.04 3.93 4.03 2c3hB1 TRP 16 H 0.44 0.49 -0.45 -0.55 7.97 7.90 2c3hB1 TRP 16 HA 0.06 -0.13 0.23 -0.75 4.62 4.02 2c3hB1 TRP 16 HB2 0.09 0.22 0.02 -0.04 3.23 3.53 2c3hB1 TRP 16 HB3 0.09 0.21 -0.09 -0.04 3.23 3.39 2c3hB1 TRP 16 HD1 0.10 -0.17 -0.14 -0.04 7.22 6.96 2c3hB1 TRP 16 HE1 0.15 -0.01 -0.07 -0.04 10.20 10.23 2c3hB1 TRP 16 HE3 0.18 0.14 -0.28 -0.04 7.59 7.59 2c3hB1 TRP 16 HZ2 0.43 0.10 -0.36 -0.04 7.44 7.57 2c3hB1 TRP 16 HZ3 0.03 0.02 -0.41 -0.04 7.13 6.72 2c3hB1 TRP 16 HH2 0.41 0.07 -0.46 -0.04 7.19 7.17 2c3hB1 GLY 17 H 0.07 -0.09 0.13 -0.55 8.43 8.00 2c3hB1 GLY 17 HA2 0.09 0.18 0.72 -0.51 4.01 4.49 2c3hB1 GLY 17 HA3 0.06 -0.08 0.39 -0.51 4.01 3.87 2c3hB1 THR 18 H 0.06 0.05 0.11 -0.55 8.28 7.95 2c3hB1 THR 18 HA -0.20 0.13 0.44 -0.75 4.39 4.00 2c3hB1 THR 18 HB 0.06 -0.10 0.12 -0.04 4.32 4.36 2c3hB1 THR 18 HG23 -0.09 0.05 -0.05 -0.04 1.22 1.08 2c3hB1 PRO 19 HA 0.30 0.24 0.55 -0.51 4.44 5.02 2c3hB1 PRO 19 HB2 0.07 -0.04 -0.03 -0.04 2.28 2.24 2c3hB1 PRO 19 HB3 0.14 0.00 0.03 -0.04 2.02 2.15 2c3hB1 PRO 19 HG2 -0.12 0.02 0.03 -0.04 2.03 1.92 2c3hB1 PRO 19 HG3 0.18 0.05 0.04 -0.04 2.03 2.26 2c3hB1 PRO 19 HD2 -1.05 0.09 0.17 -0.04 3.68 2.86 2c3hB1 PRO 19 HD3 -0.65 0.13 0.20 -0.04 3.65 3.29 2c3hB1 HIS 20 H 0.25 0.85 0.42 -0.55 8.41 9.38 2c3hB1 HIS 20 HA -0.02 0.05 0.74 -0.75 4.63 4.65 2c3hB1 HIS 20 HB2 -0.16 -0.06 -0.19 -0.04 3.26 2.82 2c3hB1 HIS 20 HB3 -0.10 0.12 -0.41 -0.04 3.20 2.76 2c3hB1 HIS 20 HD2 -0.05 0.10 -0.25 -0.04 6.97 6.72 2c3hB1 HIS 20 HE1 -0.04 -0.08 -0.07 -0.04 7.75 7.52 2c3hB1 LEU 21 H 0.01 0.68 0.02 -0.55 8.37 8.54 2c3hB1 LEU 21 HA 0.07 0.20 0.93 -0.75 4.35 4.80 2c3hB1 LEU 21 HB2 0.10 -0.06 -0.18 -0.04 1.64 1.46 2c3hB1 LEU 21 HB3 -0.01 0.00 0.02 -0.04 1.64 1.60 2c3hB1 LEU 21 HG 0.19 0.03 -0.36 -0.04 1.64 1.45 2c3hB1 LEU 21 HD13 -0.09 0.02 -0.14 -0.04 0.93 0.68 2c3hB1 LEU 21 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 2c3hB1 TYR 22 H 0.15 0.65 0.28 -0.55 8.29 8.82 2c3hB1 TYR 22 HA -0.05 0.12 0.83 -0.75 4.56 4.71 2c3hB1 TYR 22 HB2 -0.13 0.03 -0.00 -0.04 3.06 2.92 2c3hB1 TYR 22 HB3 0.19 0.01 0.09 -0.04 2.98 3.23 2c3hB1 TYR 22 HD2 0.22 0.03 -0.20 -0.04 7.15 7.16 2c3hB1 TYR 22 HE2 0.09 -0.01 -0.15 -0.04 6.85 6.75 2c3hB1 TYR 23 H -0.93 0.29 0.18 -0.55 8.29 7.28 2c3hB1 TYR 23 HA -0.22 0.16 0.70 -0.75 4.56 4.45 2c3hB1 TYR 23 HB2 -0.16 0.07 0.03 -0.04 3.06 2.96 2c3hB1 TYR 23 HB3 -0.13 0.04 -0.12 -0.04 2.98 2.73 2c3hB1 TYR 23 HD2 -0.07 0.01 -0.35 -0.04 7.15 6.70 2c3hB1 TYR 23 HE2 -0.01 0.09 0.02 -0.04 6.85 6.90 2c3hB1 TYR 24 H -0.22 0.49 0.20 -0.55 8.29 8.21 2c3hB1 TYR 24 HA -0.09 0.15 0.50 -0.75 4.56 4.38 2c3hB1 TYR 24 HB2 -0.02 -0.15 0.20 -0.04 3.06 3.05 2c3hB1 TYR 24 HB3 -0.15 0.10 -0.01 -0.04 2.98 2.88 2c3hB1 TYR 24 HD2 -0.05 -0.05 -0.12 -0.04 7.15 6.89 2c3hB1 TYR 24 HE2 0.10 0.01 -0.12 -0.04 6.85 6.81 2c3hB1 ASP 25 H 0.24 0.12 0.13 -0.55 8.40 8.35 2c3hB1 ASP 25 HA 0.07 0.03 0.30 -0.75 4.63 4.27 2c3hB1 ASP 25 HB2 -0.21 -0.02 0.07 -0.04 2.71 2.50 2c3hB1 ASP 25 HB3 0.01 0.03 0.18 -0.04 2.70 2.88 2c3hB1 THR 26 H 0.05 0.02 -0.15 -0.55 8.28 7.66 2c3hB1 THR 26 HA -0.02 0.31 0.70 -0.75 4.39 4.63 2c3hB1 THR 26 HB 0.01 0.22 -0.03 -0.04 4.32 4.47 2c3hB1 THR 26 HG23 0.14 -0.00 -0.17 -0.04 1.22 1.14 2c3hB1 ASN 27 H -0.02 0.62 0.28 -0.55 8.53 8.86 2c3hB1 ASN 27 HA 0.01 -0.02 0.36 -0.75 4.76 4.35 2c3hB1 ASN 27 HB2 0.03 0.02 -0.01 -0.04 2.88 2.87 2c3hB1 ASN 27 HB3 0.02 -0.01 0.11 -0.04 2.79 2.87 2c3hB1 ASN 27 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 2c3hB1 ASN 27 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.65 2c3hB1 PRO 28 HA 0.00 0.00 0.35 -0.51 4.44 4.28 2c3hB1 PRO 28 HB2 -0.00 0.17 -0.14 -0.04 2.28 2.27 2c3hB1 PRO 28 HB3 0.00 -0.04 0.09 -0.04 2.02 2.02 2c3hB1 PRO 28 HG2 -0.01 0.11 0.08 -0.04 2.03 2.17 2c3hB1 PRO 28 HG3 -0.01 -0.04 0.08 -0.04 2.03 2.02 2c3hB1 PRO 28 HD2 -0.02 0.28 0.48 -0.04 3.68 4.38 2c3hB1 PRO 28 HD3 -0.02 0.06 0.28 -0.04 3.65 3.93 2c3hB1 LYS 29 H 0.01 0.04 0.09 -0.55 8.42 8.01 2c3hB1 LYS 29 HA 0.03 0.13 0.28 -0.75 4.32 4.00 2c3hB1 LYS 29 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 2c3hB1 LYS 29 HB3 0.02 -0.05 0.10 -0.04 1.79 1.82 2c3hB1 LYS 29 HG2 0.03 -0.06 0.00 -0.04 1.46 1.39 2c3hB1 LYS 29 HG3 0.03 -0.01 -0.17 -0.04 1.46 1.26 2c3hB1 LYS 29 HD2 0.04 0.22 0.04 -0.04 1.69 1.95 2c3hB1 LYS 29 HD3 0.04 0.12 0.12 -0.04 1.68 1.92 2c3hB1 LYS 29 HE2 0.04 -0.03 0.02 -0.04 2.99 2.97 2c3hB1 LYS 29 HE3 0.04 -0.00 0.04 -0.04 2.99 3.03 2c3hB1 VAL 30 H 0.05 0.21 0.19 -0.55 8.24 8.14 2c3hB1 VAL 30 HA 0.03 0.05 0.69 -0.75 4.13 4.15 2c3hB1 VAL 30 HB 0.03 0.11 -0.17 -0.04 2.12 2.05 2c3hB1 VAL 30 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 2c3hB1 VAL 30 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 2c3hB1 ASP 31 H 0.05 0.10 0.11 -0.55 8.40 8.10 2c3hB1 ASP 31 HA 0.03 -0.02 0.49 -0.75 4.63 4.38 2c3hB1 ASP 31 HB2 0.06 0.00 0.14 -0.04 2.71 2.87 2c3hB1 ASP 31 HB3 0.04 0.03 -0.04 -0.04 2.70 2.69 2c3hB1 GLU 32 H 0.01 0.09 0.21 -0.55 8.60 8.36 2c3hB1 GLU 32 HA -0.17 0.28 0.97 -0.75 4.29 4.62 2c3hB1 GLU 32 HB2 -0.01 -0.13 0.17 -0.04 2.09 2.08 2c3hB1 GLU 32 HB3 -0.13 0.17 0.07 -0.04 1.99 2.07 2c3hB1 GLU 32 HG2 0.08 0.09 -0.08 -0.04 2.34 2.39 2c3hB1 GLU 32 HG3 0.06 0.33 -0.16 -0.04 2.34 2.53 2c3hB1 PRO 33 HA -0.04 -0.06 0.22 -0.51 4.44 4.05 2c3hB1 PRO 33 HB2 -0.03 0.17 -0.29 -0.04 2.28 2.09 2c3hB1 PRO 33 HB3 -0.12 0.05 0.03 -0.04 2.02 1.93 2c3hB1 PRO 33 HG2 -0.45 -0.07 0.18 -0.04 2.03 1.64 2c3hB1 PRO 33 HG3 -0.73 0.12 0.20 -0.04 2.03 1.57 2c3hB1 PRO 33 HD2 -0.97 0.29 0.30 -0.04 3.68 3.25 2c3hB1 PRO 33 HD3 -0.77 0.17 0.21 -0.04 3.65 3.22 2c3hB1 THR 34 H 0.04 0.09 0.15 -0.55 8.28 8.01 2c3hB1 THR 34 HA 0.19 0.05 0.59 -0.75 4.39 4.46 2c3hB1 THR 34 HB 0.05 0.04 0.16 -0.04 4.32 4.52 2c3hB1 THR 34 HG23 0.06 -0.10 -0.10 -0.04 1.22 1.04 2c3hB1 TRP 35 H 0.25 0.14 0.11 -0.55 7.97 7.92 2c3hB1 TRP 35 HA -0.35 0.13 0.44 -0.75 4.62 4.09 2c3hB1 TRP 35 HB2 -0.32 0.01 0.13 -0.04 3.23 3.00 2c3hB1 TRP 35 HB3 -0.16 -0.10 0.09 -0.04 3.23 3.02 2c3hB1 TRP 35 HD1 -0.15 -0.04 -0.11 -0.04 7.22 6.89 2c3hB1 TRP 35 HE1 -0.15 0.04 -0.08 -0.04 10.20 9.97 2c3hB1 TRP 35 HE3 -1.53 -0.03 -0.03 -0.04 7.59 5.95 2c3hB1 TRP 35 HZ2 -0.14 0.04 -0.11 -0.04 7.44 7.19 2c3hB1 TRP 35 HZ3 -0.26 -0.01 -0.13 -0.04 7.13 6.69 2c3hB1 TRP 35 HH2 -0.06 0.07 -0.13 -0.04 7.19 7.02 2c3hB1 SER 36 H 0.11 0.03 -0.17 -0.55 8.46 7.87 2c3hB1 SER 36 HA -0.25 0.19 0.28 -0.75 4.49 3.96 2c3hB1 SER 36 HB2 -0.05 0.05 0.08 -0.04 3.95 4.00 2c3hB1 SER 36 HB3 0.04 -0.02 0.04 -0.04 3.93 3.96 2c3hB1 GLU 37 H -0.00 0.05 -0.72 -0.55 8.60 7.38 2c3hB1 GLU 37 HA -0.04 0.24 0.88 -0.75 4.29 4.62 2c3hB1 GLU 37 HB2 0.02 -0.16 -0.01 -0.04 2.09 1.90 2c3hB1 GLU 37 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 2c3hB1 GLU 37 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2c3hB1 GLU 37 HG3 -0.01 0.07 -0.15 -0.04 2.34 2.21 2c3hB1 ALA 38 H -0.10 0.29 -0.36 -0.55 8.40 7.68 2c3hB1 ALA 38 HA -0.01 0.02 0.32 -0.75 4.34 3.93 2c3hB1 ALA 38 HB3 -0.02 0.01 -0.24 -0.04 1.41 1.12 2c3hB1 PRO 39 HA 0.04 0.02 0.46 -0.51 4.44 4.45 2c3hB1 PRO 39 HB2 -0.35 0.08 -0.04 -0.04 2.28 1.93 2c3hB1 PRO 39 HB3 0.03 -0.02 0.14 -0.04 2.02 2.13 2c3hB1 PRO 39 HG2 -0.14 0.03 0.10 -0.04 2.03 1.98 2c3hB1 PRO 39 HG3 0.20 -0.01 0.10 -0.04 2.03 2.28 2c3hB1 PRO 39 HD2 0.01 0.30 0.32 -0.04 3.68 4.28 2c3hB1 PRO 39 HD3 0.01 0.09 0.23 -0.04 3.65 3.94 2c3hB1 GLU 40 H -0.06 0.06 0.16 -0.55 8.60 8.21 2c3hB1 GLU 40 HA -0.91 0.12 0.53 -0.75 4.29 3.28 2c3hB1 GLU 40 HB2 -0.16 -0.04 0.11 -0.04 2.09 1.96 2c3hB1 GLU 40 HB3 -0.08 -0.07 0.03 -0.04 1.99 1.83 2c3hB1 GLU 40 HG2 -0.15 0.29 -0.13 -0.04 2.34 2.31 2c3hB1 GLU 40 HG3 -0.48 0.00 -0.02 -0.04 2.34 1.81 2c3hB1 MET 41 H -0.19 0.64 0.33 -0.55 8.47 8.70 2c3hB1 MET 41 HA 0.09 0.10 0.80 -0.75 4.52 4.76 2c3hB1 MET 41 HB2 0.11 0.09 0.01 -0.04 2.15 2.32 2c3hB1 MET 41 HB3 0.24 -0.06 -0.16 -0.04 2.03 2.01 2c3hB1 MET 41 HG2 0.12 -0.01 -0.28 -0.04 2.63 2.42 2c3hB1 MET 41 HG3 0.03 -0.04 -0.32 -0.04 2.56 2.19 2c3hB1 MET 41 HE3 0.31 -0.01 -0.35 -0.04 2.10 2.01 2c3hB1 GLU 42 H 0.17 0.35 0.33 -0.55 8.60 8.90 2c3hB1 GLU 42 HA 0.19 0.03 0.70 -0.75 4.29 4.45 2c3hB1 GLU 42 HB2 0.11 -0.01 -0.10 -0.04 2.09 2.05 2c3hB1 GLU 42 HB3 0.11 -0.03 0.09 -0.04 1.99 2.12 2c3hB1 GLU 42 HG2 0.08 -0.04 0.05 -0.04 2.34 2.40 2c3hB1 GLU 42 HG3 0.13 0.06 0.16 -0.04 2.34 2.65 2c3hB1 HIS 43 H 0.25 0.08 0.18 -0.55 8.41 8.38 2c3hB1 HIS 43 HA -0.59 0.10 0.52 -0.75 4.63 3.91 2c3hB1 HIS 43 HB2 0.00 0.01 0.11 -0.04 3.26 3.35 2c3hB1 HIS 43 HB3 -0.01 -0.05 0.14 -0.04 3.20 3.24 2c3hB1 HIS 43 HD2 -1.13 0.09 -0.10 -0.04 6.97 5.78 2c3hB1 HIS 43 HE1 -0.05 -0.12 -0.05 -0.04 7.75 7.48 2c3hB1 TYR 44 H -0.23 0.80 0.36 -0.55 8.29 8.67 2c3hB1 TYR 44 HA -0.12 0.12 0.71 -0.75 4.56 4.51 2c3hB1 TYR 44 HB2 0.07 -0.01 -0.21 -0.04 3.06 2.87 2c3hB1 TYR 44 HB3 0.12 0.02 -0.19 -0.04 2.98 2.89 2c3hB1 TYR 44 HD2 0.13 -0.01 -0.07 -0.04 7.15 7.15 2c3hB1 TYR 44 HE2 0.07 -0.02 -0.08 -0.04 6.85 6.78 2c3hB1 GLU 45 H 0.14 0.28 0.17 -0.55 8.60 8.64 2c3hB1 GLU 45 HA -0.41 0.08 0.08 -0.75 4.29 3.28 2c3hB1 GLU 45 HB2 -0.14 -0.04 0.15 -0.04 2.09 2.02 2c3hB1 GLU 45 HB3 -0.42 0.18 0.07 -0.04 1.99 1.78 2c3hB1 GLU 45 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.23 2c3hB1 GLU 45 HG3 0.09 -0.05 -0.36 -0.04 2.34 1.98 2c3hB1 GLY 46 H 0.10 0.16 0.09 -0.55 8.43 8.23 2c3hB1 GLY 46 HA2 0.11 0.06 0.35 -0.51 4.01 4.01 2c3hB1 GLY 46 HA3 0.12 -0.01 0.49 -0.51 4.01 4.10 2c3hB1 ASP 47 H 0.05 0.10 0.28 -0.55 8.40 8.27 2c3hB1 ASP 47 HA 0.09 0.17 0.53 -0.75 4.63 4.68 2c3hB1 ASP 47 HB2 -0.30 -0.03 0.11 -0.04 2.71 2.45 2c3hB1 ASP 47 HB3 -0.25 0.07 0.12 -0.04 2.70 2.60 2c3hB1 TRP 48 H 0.29 0.54 -0.00 -0.55 7.97 8.25 2c3hB1 TRP 48 HA 0.12 0.22 0.64 -0.75 4.62 4.84 2c3hB1 TRP 48 HB2 0.31 0.04 0.22 -0.04 3.23 3.76 2c3hB1 TRP 48 HB3 0.28 0.03 -0.02 -0.04 3.23 3.49 2c3hB1 TRP 48 HD1 0.11 0.03 0.04 -0.04 7.22 7.37 2c3hB1 TRP 48 HE1 -0.03 -0.00 -0.05 -0.04 10.20 10.08 2c3hB1 TRP 48 HE3 0.15 0.06 -0.25 -0.04 7.59 7.51 2c3hB1 TRP 48 HZ2 -0.11 -0.01 -0.10 -0.04 7.44 7.19 2c3hB1 TRP 48 HZ3 0.14 -0.03 -0.44 -0.04 7.13 6.76 2c3hB1 TRP 48 HH2 0.06 -0.06 -0.35 -0.04 7.19 6.80 2c3hB1 TYR 49 H 0.52 0.67 0.46 -0.55 8.29 9.39 2c3hB1 TYR 49 HA 0.28 0.13 0.87 -0.75 4.56 5.09 2c3hB1 TYR 49 HB2 0.25 -0.01 0.08 -0.04 3.06 3.35 2c3hB1 TYR 49 HB3 0.19 0.04 -0.11 -0.04 2.98 3.06 2c3hB1 TYR 49 HD2 0.15 0.16 -0.26 -0.04 7.15 7.16 2c3hB1 TYR 49 HE2 0.08 -0.03 -0.05 -0.04 6.85 6.82 2c3hB1 THR 50 H 0.21 0.77 0.29 -0.55 8.28 9.00 2c3hB1 THR 50 HA -0.20 0.39 1.02 -0.75 4.39 4.84 2c3hB1 THR 50 HB -0.33 -0.06 -0.39 -0.04 4.32 3.49 2c3hB1 THR 50 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.99 2c3hB1 HIS 51 H -0.19 0.53 0.31 -0.55 8.41 8.51 2c3hB1 HIS 51 HA -0.07 -0.01 0.40 -0.75 4.63 4.20 2c3hB1 HIS 51 HB2 0.02 0.10 0.19 -0.04 3.26 3.52 2c3hB1 HIS 51 HB3 0.00 -0.02 -0.06 -0.04 3.20 3.08 2c3hB1 HIS 51 HD2 -0.06 -0.06 -0.37 -0.04 6.97 6.43 2c3hB1 HIS 51 HE1 0.03 -0.07 0.04 -0.04 7.75 7.71 2c3hB1 THR 52 H -0.51 0.17 0.15 -0.55 8.28 7.54 2c3hB1 THR 52 HA -0.24 0.37 0.98 -0.75 4.39 4.74 2c3hB1 THR 52 HB -0.25 -0.02 0.10 -0.04 4.32 4.11 2c3hB1 THR 52 HG23 -0.15 -0.01 -0.28 -0.04 1.22 0.75 2c3hB1 ILE 53 H -0.21 0.66 0.23 -0.55 8.25 8.38 2c3hB1 ILE 53 HA -0.19 0.13 0.83 -0.75 4.18 4.20 2c3hB1 ILE 53 HB -0.29 -0.09 0.10 -0.04 1.89 1.57 2c3hB1 ILE 53 HG12 -0.34 0.04 -0.14 -0.04 1.49 1.01 2c3hB1 ILE 53 HG13 -0.20 0.04 -0.09 -0.04 1.21 0.92 2c3hB1 ILE 53 HG23 -0.45 0.04 -0.15 -0.04 0.93 0.33 2c3hB1 ILE 53 HD13 -0.72 0.00 -0.16 -0.04 0.88 -0.05 2c3hB1 GLU 54 H -0.09 0.15 0.08 -0.55 8.60 8.20 2c3hB1 GLU 54 HA -0.09 0.06 0.19 -0.75 4.29 3.70 2c3hB1 GLU 54 HB2 -0.03 0.01 -0.06 -0.04 2.09 1.97 2c3hB1 GLU 54 HB3 -0.05 0.03 0.06 -0.04 1.99 1.99 2c3hB1 GLU 54 HG2 -0.08 0.02 0.09 -0.04 2.34 2.33 2c3hB1 GLU 54 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.31 2c3hB1 GLY 55 H -0.06 0.18 -0.03 -0.55 8.43 7.98 2c3hB1 GLY 55 HA2 -0.03 0.12 0.25 -0.51 4.01 3.84 2c3hB1 GLY 55 HA3 -0.03 0.01 0.11 -0.51 4.01 3.59 2c3hB1 VAL 56 H -0.07 0.08 -0.04 -0.55 8.24 7.66 2c3hB1 VAL 56 HA -0.05 0.21 0.61 -0.75 4.13 4.15 2c3hB1 VAL 56 HB -0.11 0.08 -0.41 -0.04 2.12 1.65 2c3hB1 VAL 56 HG13 -0.16 -0.04 -0.35 -0.04 0.97 0.37 2c3hB1 VAL 56 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.64 2c3hB1 GLU 57 H -0.06 0.81 0.55 -0.55 8.60 9.36 2c3hB1 GLU 57 HA -0.07 0.15 0.97 -0.75 4.29 4.59 2c3hB1 GLU 57 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 2c3hB1 GLU 57 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.84 2c3hB1 GLU 57 HG2 -0.04 0.11 0.06 -0.04 2.34 2.43 2c3hB1 GLU 57 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.24 2c3hB1 SER 58 H -0.09 0.48 0.43 -0.55 8.46 8.74 2c3hB1 SER 58 HA -0.32 -0.12 1.12 -0.75 4.49 4.41 2c3hB1 SER 58 HB2 -0.53 0.01 -0.02 -0.04 3.95 3.37 2c3hB1 SER 58 HB3 -0.11 0.04 -0.15 -0.04 3.93 3.67 2c3hB1 VAL 59 H -0.46 0.56 0.41 -0.55 8.24 8.20 2c3hB1 VAL 59 HA -0.13 0.20 0.60 -0.75 4.13 4.05 2c3hB1 VAL 59 HB -0.25 -0.11 -0.38 -0.04 2.12 1.35 2c3hB1 VAL 59 HG13 -0.19 0.01 -0.35 -0.04 0.97 0.39 2c3hB1 VAL 59 HG23 -0.19 0.02 -0.23 -0.04 0.95 0.51 2c3hB1 ARG 60 H -0.29 0.64 0.25 -0.55 8.46 8.51 2c3hB1 ARG 60 HA -0.14 0.36 0.69 -0.75 4.34 4.50 2c3hB1 ARG 60 HB2 -1.27 -0.12 -0.06 -0.04 1.90 0.41 2c3hB1 ARG 60 HB3 -0.38 -0.04 -0.08 -0.04 1.80 1.26 2c3hB1 ARG 60 HG2 0.10 0.07 -0.07 -0.04 1.67 1.73 2c3hB1 ARG 60 HG3 -0.09 -0.01 -0.10 -0.04 1.67 1.43 2c3hB1 ARG 60 HD2 -0.01 -0.07 -0.05 -0.04 3.22 3.06 2c3hB1 ARG 60 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 2c3hB1 LEU 61 H -0.02 0.36 0.06 -0.55 8.37 8.22 2c3hB1 LEU 61 HA 0.04 0.23 1.05 -0.75 4.35 4.92 2c3hB1 LEU 61 HB2 -0.06 0.16 0.02 -0.04 1.64 1.72 2c3hB1 LEU 61 HB3 -0.07 -0.05 -0.40 -0.04 1.64 1.08 2c3hB1 LEU 61 HG 0.09 0.02 -0.08 -0.04 1.64 1.63 2c3hB1 LEU 61 HD13 -0.37 -0.01 -0.35 -0.04 0.93 0.15 2c3hB1 LEU 61 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 2c3hB1 LEU 62 H 0.14 0.70 0.29 -0.55 8.37 8.95 2c3hB1 LEU 62 HA -0.04 0.17 0.82 -0.75 4.35 4.55 2c3hB1 LEU 62 HB2 0.54 -0.09 -0.05 -0.04 1.64 2.01 2c3hB1 LEU 62 HB3 0.34 0.10 -0.10 -0.04 1.64 1.94 2c3hB1 LEU 62 HG 0.10 0.07 -0.13 -0.04 1.64 1.65 2c3hB1 LEU 62 HD13 0.49 -0.07 -0.33 -0.04 0.93 0.98 2c3hB1 LEU 62 HD23 0.13 0.11 -0.22 -0.04 0.89 0.87 2c3hB1 PHE 63 H 0.20 0.89 0.39 -0.55 8.34 9.26 2c3hB1 PHE 63 HA 0.01 0.30 0.99 -0.75 4.62 5.16 2c3hB1 PHE 63 HB2 -0.01 -0.05 0.13 -0.04 3.15 3.18 2c3hB1 PHE 63 HB3 -0.64 -0.00 0.04 -0.04 3.06 2.42 2c3hB1 PHE 63 HD2 -0.27 0.08 -0.04 -0.04 7.28 7.01 2c3hB1 PHE 63 HE2 -0.41 -0.03 -0.16 -0.04 7.38 6.73 2c3hB1 PHE 63 HZ 0.05 0.02 -0.12 -0.04 7.32 7.23 2c3hB1 LYS 64 H 0.24 0.59 0.36 -0.55 8.42 9.06 2c3hB1 LYS 64 HA -0.20 0.11 0.51 -0.75 4.32 3.98 2c3hB1 LYS 64 HB2 -0.45 0.15 0.12 -0.04 1.87 1.66 2c3hB1 LYS 64 HB3 -0.39 -0.04 -0.22 -0.04 1.79 1.10 2c3hB1 LYS 64 HG2 -0.32 -0.04 -0.21 -0.04 1.46 0.85 2c3hB1 LYS 64 HG3 -0.44 0.03 -0.39 -0.04 1.46 0.61 2c3hB1 LYS 64 HD2 -2.51 -0.12 -0.13 -0.04 1.69 -1.11 2c3hB1 LYS 64 HD3 -0.97 0.07 -0.12 -0.04 1.68 0.62 2c3hB1 LYS 64 HE2 -1.05 0.08 -0.07 -0.04 2.99 1.91 2c3hB1 LYS 64 HE3 -3.03 -0.19 -0.16 -0.04 2.99 -0.43 2c3hB1 ASP 65 H -0.48 0.24 0.08 -0.55 8.40 7.69 2c3hB1 ASP 65 HA 0.06 0.40 0.75 -0.75 4.63 5.08 2c3hB1 ASP 65 HB2 -0.01 -0.11 0.07 -0.04 2.71 2.62 2c3hB1 ASP 65 HB3 0.09 0.21 -0.20 -0.04 2.70 2.77 2c3hB1 ARG 66 H -0.10 0.14 0.09 -0.55 8.46 8.04 2c3hB1 ARG 66 HA -0.33 0.22 0.56 -0.75 4.34 4.04 2c3hB1 ARG 66 HB2 -0.08 -0.08 0.11 -0.04 1.90 1.81 2c3hB1 ARG 66 HB3 -0.13 -0.01 0.14 -0.04 1.80 1.76 2c3hB1 ARG 66 HG2 -0.40 0.10 0.01 -0.04 1.67 1.35 2c3hB1 ARG 66 HG3 -0.40 0.03 -0.04 -0.04 1.67 1.22 2c3hB1 ARG 66 HD2 -0.05 0.05 0.00 -0.04 3.22 3.17 2c3hB1 ARG 66 HD3 0.02 -0.04 0.02 -0.04 3.22 3.17 2c3hB1 GLY 67 H -0.17 -0.13 -0.40 -0.55 8.43 7.19 2c3hB1 GLY 67 HA2 -0.09 0.19 0.68 -0.51 4.01 4.28 2c3hB1 GLY 67 HA3 -0.11 -0.10 0.35 -0.51 4.01 3.64 2c3hB1 THR 68 H -0.14 0.08 0.10 -0.55 8.28 7.77 2c3hB1 THR 68 HA -0.04 0.40 1.05 -0.75 4.39 5.05 2c3hB1 THR 68 HB -0.03 0.03 0.13 -0.04 4.32 4.41 2c3hB1 THR 68 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.04 2c3hB1 ASN 69 H -0.36 -0.08 -0.09 -0.55 8.53 7.45 2c3hB1 ASN 69 HA -0.34 0.11 0.61 -0.75 4.76 4.38 2c3hB1 ASN 69 HB2 -1.34 -0.12 0.04 -0.04 2.88 1.41 2c3hB1 ASN 69 HB3 -2.28 0.10 -0.05 -0.04 2.79 0.52 2c3hB1 ASN 69 HD21 -0.19 0.11 -0.05 -0.04 7.03 6.86 2c3hB1 ASN 69 HD22 -0.39 -0.13 0.03 -0.04 7.74 7.21 2c3hB1 GLN 70 H -0.06 0.22 0.21 -0.55 8.47 8.30 2c3hB1 GLN 70 HA 0.10 0.19 0.30 -0.75 4.36 4.20 2c3hB1 GLN 70 HB2 0.44 0.11 0.12 -0.04 2.15 2.77 2c3hB1 GLN 70 HB3 0.31 0.07 0.02 -0.04 2.02 2.38 2c3hB1 GLN 70 HG2 0.11 -0.03 -0.12 -0.04 2.40 2.31 2c3hB1 GLN 70 HG3 0.17 -0.01 -0.23 -0.04 2.39 2.28 2c3hB1 GLN 70 HE21 -0.14 -0.20 -0.18 -0.04 6.97 6.41 2c3hB1 GLN 70 HE22 0.17 0.66 -0.16 -0.04 7.69 8.32 2c3hB1 TRP 71 H 0.69 0.70 0.18 -0.55 7.97 8.99 2c3hB1 TRP 71 HA 0.34 -0.07 0.52 -0.75 4.62 4.65 2c3hB1 TRP 71 HB2 0.80 0.01 -0.32 -0.04 3.23 3.68 2c3hB1 TRP 71 HB3 0.61 -0.03 0.07 -0.04 3.23 3.84 2c3hB1 TRP 71 HD1 0.36 0.03 -0.01 -0.04 7.22 7.56 2c3hB1 TRP 71 HE1 0.59 0.01 0.00 -0.04 10.20 10.76 2c3hB1 TRP 71 HE3 0.05 0.01 -0.07 -0.04 7.59 7.54 2c3hB1 TRP 71 HZ2 0.19 0.04 0.07 -0.04 7.44 7.70 2c3hB1 TRP 71 HZ3 -0.18 0.01 -0.03 -0.04 7.13 6.90 2c3hB1 TRP 71 HH2 -0.08 0.02 -0.00 -0.04 7.19 7.09 2c3hB1 PRO 72 HA 0.50 0.03 0.35 -0.51 4.44 4.80 2c3hB1 PRO 72 HB2 0.03 0.06 -0.05 -0.04 2.28 2.27 2c3hB1 PRO 72 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 2c3hB1 PRO 72 HG2 -0.12 0.18 -0.17 -0.04 2.03 1.88 2c3hB1 PRO 72 HG3 -0.67 0.06 0.05 -0.04 2.03 1.43 2c3hB1 PRO 72 HD2 -0.13 0.12 0.56 -0.04 3.68 4.19 2c3hB1 PRO 72 HD3 -1.08 0.04 0.20 -0.04 3.65 2.78 2c3hB1 GLY 73 H 0.09 0.05 0.08 -0.55 8.43 8.10 2c3hB1 GLY 73 HA2 0.07 0.12 0.11 -0.51 4.01 3.80 2c3hB1 GLY 73 HA3 0.02 0.01 0.29 -0.51 4.01 3.83 2c3hB1 PRO 74 HA -0.13 0.03 0.30 -0.51 4.44 4.12 2c3hB1 PRO 74 HB2 -0.08 -0.01 0.07 -0.04 2.28 2.23 2c3hB1 PRO 74 HB3 -0.12 0.03 0.07 -0.04 2.02 1.96 2c3hB1 PRO 74 HG2 -0.04 0.02 0.09 -0.04 2.03 2.06 2c3hB1 PRO 74 HG3 -0.02 0.12 0.09 -0.04 2.03 2.17 2c3hB1 PRO 74 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 2c3hB1 PRO 74 HD3 0.01 0.12 0.21 -0.04 3.65 3.94 2c3hB1 GLY 75 H -0.25 0.13 0.11 -0.55 8.43 7.88 2c3hB1 GLY 75 HA2 -0.19 -0.04 0.31 -0.51 4.01 3.59 2c3hB1 GLY 75 HA3 -0.12 0.03 0.37 -0.51 4.01 3.78 2c3hB1 GLU 76 H -0.04 0.53 -0.76 -0.55 8.60 7.79 2c3hB1 GLU 76 HA -0.00 0.03 0.40 -0.75 4.29 3.96 2c3hB1 GLU 76 HB2 0.02 0.04 -0.11 -0.04 2.09 2.00 2c3hB1 GLU 76 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2c3hB1 GLU 76 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 2c3hB1 GLU 76 HG3 -0.00 0.15 -0.18 -0.04 2.34 2.27 2c3hB1 PRO 77 HA 0.14 0.00 0.45 -0.51 4.44 4.53 2c3hB1 PRO 77 HB2 0.10 0.12 -0.06 -0.04 2.28 2.39 2c3hB1 PRO 77 HB3 0.10 -0.02 0.09 -0.04 2.02 2.15 2c3hB1 PRO 77 HG2 0.06 0.01 0.06 -0.04 2.03 2.11 2c3hB1 PRO 77 HG3 0.05 -0.00 0.07 -0.04 2.03 2.11 2c3hB1 PRO 77 HD2 0.03 0.02 0.20 -0.04 3.68 3.89 2c3hB1 PRO 77 HD3 0.02 0.15 0.16 -0.04 3.65 3.95 2c3hB1 GLY 78 H 0.35 -0.00 0.02 -0.55 8.43 8.26 2c3hB1 GLY 78 HA2 0.01 0.21 0.36 -0.51 4.01 4.08 2c3hB1 GLY 78 HA3 0.10 -0.12 0.12 -0.51 4.01 3.60 2c3hB1 PHE 79 H -0.10 0.50 0.34 -0.55 8.34 8.52 2c3hB1 PHE 79 HA 0.12 0.03 0.66 -0.75 4.62 4.68 2c3hB1 PHE 79 HB2 0.14 -0.00 0.07 -0.04 3.15 3.31 2c3hB1 PHE 79 HB3 0.05 0.03 -0.07 -0.04 3.06 3.03 2c3hB1 PHE 79 HD2 0.18 0.02 0.01 -0.04 7.28 7.45 2c3hB1 PHE 79 HE2 -0.08 -0.00 -0.10 -0.04 7.38 7.16 2c3hB1 PHE 79 HZ 0.18 -0.05 -0.07 -0.04 7.32 7.34 2c3hB1 PHE 80 H 0.24 0.09 0.18 -0.55 8.34 8.30 2c3hB1 PHE 80 HA -0.11 0.32 0.95 -0.75 4.62 5.03 2c3hB1 PHE 80 HB2 -0.04 0.00 0.11 -0.04 3.15 3.17 2c3hB1 PHE 80 HB3 -0.06 -0.07 0.17 -0.04 3.06 3.07 2c3hB1 PHE 80 HD2 -0.09 -0.01 -0.09 -0.04 7.28 7.04 2c3hB1 PHE 80 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.15 2c3hB1 PHE 80 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 2c3hB1 ARG 81 H -0.65 0.76 0.37 -0.55 8.46 8.39 2c3hB1 ARG 81 HA -0.61 0.03 0.51 -0.75 4.34 3.52 2c3hB1 ARG 81 HB2 -0.43 0.02 -0.05 -0.04 1.90 1.41 2c3hB1 ARG 81 HB3 -0.42 0.06 -0.03 -0.04 1.80 1.37 2c3hB1 ARG 81 HG2 -1.05 0.07 -0.31 -0.04 1.67 0.34 2c3hB1 ARG 81 HG3 -0.90 -0.01 -0.18 -0.04 1.67 0.55 2c3hB1 ARG 81 HD2 -0.79 -0.05 -0.09 -0.04 3.22 2.24 2c3hB1 ARG 81 HD3 -0.46 0.21 0.07 -0.04 3.22 3.00 2c3hB1 ASP 82 H -0.38 0.32 0.23 -0.55 8.40 8.03 2c3hB1 ASP 82 HA -0.25 0.15 0.47 -0.75 4.63 4.24 2c3hB1 ASP 82 HB2 -0.68 -0.01 -0.12 -0.04 2.71 1.86 2c3hB1 ASP 82 HB3 -0.31 0.02 0.12 -0.04 2.70 2.49 2c3hB1 GLN 83 H -0.25 0.22 0.20 -0.55 8.47 8.09 2c3hB1 GLN 83 HA -0.08 0.16 0.85 -0.75 4.36 4.54 2c3hB1 GLN 83 HB2 -0.04 0.12 -0.00 -0.04 2.15 2.19 2c3hB1 GLN 83 HB3 -0.02 -0.00 0.18 -0.04 2.02 2.14 2c3hB1 GLN 83 HG2 -0.03 0.03 -0.05 -0.04 2.40 2.31 2c3hB1 GLN 83 HG3 -0.08 -0.14 -0.36 -0.04 2.39 1.76 2c3hB1 GLN 83 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 2c3hB1 GLN 83 HE22 -0.11 -0.02 -0.02 -0.04 7.69 7.50 2c3hB1 ASP 84 H -0.03 0.08 0.18 -0.55 8.40 8.08 2c3hB1 ASP 84 HA 0.01 0.42 0.75 -0.75 4.63 5.06 2c3hB1 ASP 84 HB2 0.07 -0.04 0.17 -0.04 2.71 2.86 2c3hB1 ASP 84 HB3 0.09 0.05 0.12 -0.04 2.70 2.92 2c3hB1 GLY 85 H 0.34 -0.04 0.06 -0.55 8.43 8.25 2c3hB1 GLY 85 HA2 0.17 0.28 0.66 -0.51 4.01 4.61 2c3hB1 GLY 85 HA3 0.14 0.05 0.24 -0.51 4.01 3.94 2c3hB1 TRP 86 H 0.69 0.58 0.30 -0.55 7.97 8.99 2c3hB1 TRP 86 HA 0.36 0.26 0.72 -0.75 4.62 5.21 2c3hB1 TRP 86 HB2 0.07 -0.13 -0.05 -0.04 3.23 3.08 2c3hB1 TRP 86 HB3 -0.19 -0.01 -0.15 -0.04 3.23 2.83 2c3hB1 TRP 86 HD1 -0.00 0.07 -0.46 -0.04 7.22 6.79 2c3hB1 TRP 86 HE1 -0.30 0.03 -0.09 -0.04 10.20 9.80 2c3hB1 TRP 86 HE3 -2.61 -0.05 -0.15 -0.04 7.59 4.74 2c3hB1 TRP 86 HZ2 -0.86 -0.01 -0.05 -0.04 7.44 6.48 2c3hB1 TRP 86 HZ3 -1.53 -0.04 -0.09 -0.04 7.13 5.44 2c3hB1 TRP 86 HH2 -1.11 -0.02 -0.08 -0.04 7.19 5.95 2c3hB1 PHE 87 H 0.46 0.59 0.28 -0.55 8.34 9.11 2c3hB1 PHE 87 HA -0.45 0.37 1.27 -0.75 4.62 5.06 2c3hB1 PHE 87 HB2 -2.34 0.01 -0.10 -0.04 3.15 0.68 2c3hB1 PHE 87 HB3 -0.70 0.07 0.22 -0.04 3.06 2.61 2c3hB1 PHE 87 HD2 -1.65 0.02 -0.23 -0.04 7.28 5.38 2c3hB1 PHE 87 HE2 -1.60 0.04 -0.19 -0.04 7.38 5.58 2c3hB1 PHE 87 HZ -0.51 0.06 -0.09 -0.04 7.32 6.74 2c3hB1 ASP 88 H -0.63 0.42 0.28 -0.55 8.40 7.92 2c3hB1 ASP 88 HA -0.87 0.22 0.88 -0.75 4.63 4.11 2c3hB1 ASP 88 HB2 -0.38 0.03 0.17 -0.04 2.71 2.50 2c3hB1 ASP 88 HB3 -0.26 -0.01 -0.11 -0.04 2.70 2.28 2c3hB1 GLY 89 H -2.54 0.18 -0.03 -0.55 8.43 5.50 2c3hB1 GLY 89 HA2 -0.41 0.03 0.37 -0.51 4.01 3.49 2c3hB1 GLY 89 HA3 -0.19 0.18 0.77 -0.51 4.01 4.26 2c3hB1 GLU 90 H -0.60 0.04 -0.07 -0.55 8.60 7.42 2c3hB1 GLU 90 HA -0.13 0.17 0.39 -0.75 4.29 3.97 2c3hB1 GLU 90 HB2 -0.26 -0.02 -0.03 -0.04 2.09 1.74 2c3hB1 GLU 90 HB3 -0.11 0.01 0.19 -0.04 1.99 2.04 2c3hB1 GLU 90 HG2 -0.05 -0.08 -0.44 -0.04 2.34 1.73 2c3hB1 GLU 90 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 2c3hB1 TRP 91 H 0.07 0.16 0.17 -0.55 7.97 7.83 2c3hB1 TRP 91 HA 0.03 0.34 0.95 -0.75 4.62 5.18 2c3hB1 TRP 91 HB2 -0.04 -0.04 0.11 -0.04 3.23 3.23 2c3hB1 TRP 91 HB3 0.01 0.01 -0.04 -0.04 3.23 3.17 2c3hB1 TRP 91 HD1 -0.16 -0.03 -0.04 -0.04 7.22 6.95 2c3hB1 TRP 91 HE1 -1.94 -0.00 -0.07 -0.04 10.20 8.15 2c3hB1 TRP 91 HE3 0.16 -0.06 -0.19 -0.04 7.59 7.46 2c3hB1 TRP 91 HZ2 -0.21 0.01 -0.13 -0.04 7.44 7.07 2c3hB1 TRP 91 HZ3 0.17 0.13 -0.34 -0.04 7.13 7.05 2c3hB1 TRP 91 HH2 0.17 0.03 -0.13 -0.04 7.19 7.22 2c3hB1 HIS 92 H 0.45 0.60 0.37 -0.55 8.41 9.29 2c3hB1 HIS 92 HA 0.15 0.14 0.74 -0.75 4.63 4.91 2c3hB1 HIS 92 HB2 0.03 -0.14 -0.04 -0.04 3.26 3.08 2c3hB1 HIS 92 HB3 0.01 -0.02 0.07 -0.04 3.20 3.21 2c3hB1 HIS 92 HD2 0.14 0.17 -0.16 -0.04 6.97 7.08 2c3hB1 HIS 92 HE1 -0.03 0.01 -0.11 -0.04 7.75 7.58 2c3hB1 VAL 93 H 0.16 0.16 0.14 -0.55 8.24 8.16 2c3hB1 VAL 93 HA 0.27 0.19 0.69 -0.75 4.13 4.52 2c3hB1 VAL 93 HB 0.11 0.16 0.14 -0.04 2.12 2.48 2c3hB1 VAL 93 HG13 0.07 0.00 0.06 -0.04 0.97 1.07 2c3hB1 VAL 93 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.82 2c3hB1 ASP 94 H 0.03 -0.07 -0.14 -0.55 8.40 7.66 2c3hB1 ASP 94 HA -0.03 0.31 1.02 -0.75 4.63 5.18 2c3hB1 ASP 94 HB2 -0.18 -0.05 -0.03 -0.04 2.71 2.42 2c3hB1 ASP 94 HB3 -0.25 0.08 -0.05 -0.04 2.70 2.44 2c3hB1 ARG 95 H -0.39 -0.09 -0.19 -0.55 8.46 7.25 2c3hB1 ARG 95 HA -1.10 -0.02 0.31 -0.75 4.34 2.78 2c3hB1 ARG 95 HB2 -4.23 -0.11 0.12 -0.04 1.90 -2.35 2c3hB1 ARG 95 HB3 -1.86 0.66 0.66 -0.04 1.80 1.23 2c3hB1 ARG 95 HG2 -1.08 -0.04 -0.05 -0.04 1.67 0.46 2c3hB1 ARG 95 HG3 -0.79 0.10 -0.44 -0.04 1.67 0.50 2c3hB1 ARG 95 HD2 -0.56 0.03 -0.15 -0.04 3.22 2.51 2c3hB1 ARG 95 HD3 -1.53 -0.06 -0.08 -0.04 3.22 1.52 2c3hB1 PRO 96 HA -0.31 0.07 0.05 -0.51 4.44 3.74 2c3hB1 PRO 96 HB2 -0.20 0.05 0.02 -0.04 2.28 2.12 2c3hB1 PRO 96 HB3 -0.26 0.05 0.03 -0.04 2.02 1.80 2c3hB1 PRO 96 HG2 -0.39 0.07 -0.02 -0.04 2.03 1.64 2c3hB1 PRO 96 HG3 -1.29 0.03 -0.02 -0.04 2.03 0.71 2c3hB1 PRO 96 HD2 -0.37 0.17 0.04 -0.04 3.68 3.48 2c3hB1 PRO 96 HD3 -0.53 0.06 0.10 -0.04 3.65 3.23