============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 2.238 -12.432 8.748 -99.200 -91.000 PHE 8 1.000 -0.299 -3.732 8.059 -99.200 -91.000 PHE 22 1.000 -3.191 -5.955 2.582 -99.200 -91.000 PHE 25 1.000 -4.659 -10.237 -8.063 -99.200 -91.000 PHE 36 1.000 2.675 -5.252 -0.420 -99.200 -91.000 PHE 46 1.000 15.566 -1.950 1.806 -99.200 -91.000 TYR 48 0.840 3.701 -3.178 4.929 -99.200 -91.000 PHE 53 1.000 4.029 10.960 8.837 -99.200 -91.000 HIS 54 0.900 3.161 8.044 1.813 -99.200 -91.000 PHE 60 1.000 -8.928 8.911 -2.632 -99.200 -91.000 PHE 67 1.000 7.327 5.786 2.687 -99.200 -91.000 HIS 70 0.900 8.646 6.055 7.685 -99.200 -91.000 TYR 79 0.840 15.040 -6.256 -9.848 -99.200 -91.000 PHE 83 1.000 8.548 -1.231 -11.195 -99.200 -91.000 PHE 88 1.000 -1.919 1.045 -16.920 -99.200 -91.000 HIS 92 0.900 -7.873 1.223 -9.931 -99.200 -91.000 PHE 112 1.000 2.287 -0.676 -0.875 -99.200 -91.000 PHE 113 1.000 -0.390 6.470 -1.164 -99.200 -91.000 TRP 121 1.040 -9.718 9.745 -9.794 -99.200 -91.000 TRP6 121 1.020 -11.339 9.088 -8.228 -99.200 -91.000 HIS 126 0.900 -2.440 6.295 -10.004 -99.200 -91.000 PHE 129 1.000 1.109 -4.165 -6.065 -99.200 -91.000 PHE 145 1.000 -8.504 4.648 15.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cysA12 MET 1 HA 0.01 -0.08 0.20 -0.75 4.52 3.90 3cysA12 MET 1 HB2 0.02 -0.00 0.01 -0.04 2.15 2.14 3cysA12 MET 1 HB3 0.02 -0.03 -0.06 -0.04 2.03 1.92 3cysA12 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.63 3cysA12 MET 1 HG3 0.01 0.01 0.00 -0.04 2.56 2.55 3cysA12 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.07 3cysA12 VAL 2 H 0.02 0.17 0.15 -0.55 8.24 8.03 3cysA12 VAL 2 HA 0.02 0.20 0.78 -0.75 4.13 4.38 3cysA12 VAL 2 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 3cysA12 VAL 2 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 3cysA12 VAL 2 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 3cysA12 ASN 3 H 0.02 0.20 0.07 -0.55 8.53 8.27 3cysA12 ASN 3 HA 0.02 0.21 1.13 -0.75 4.76 5.37 3cysA12 ASN 3 HB2 0.05 -0.02 0.18 -0.04 2.88 3.05 3cysA12 ASN 3 HB3 0.01 0.04 0.10 -0.04 2.79 2.89 3cysA12 ASN 3 HD21 0.12 0.03 -0.04 -0.04 7.03 7.10 3cysA12 ASN 3 HD22 0.14 0.03 -0.10 -0.04 7.74 7.77 3cysA12 PRO 4 HA -0.01 0.09 0.58 -0.51 4.44 4.60 3cysA12 PRO 4 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 3cysA12 PRO 4 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 3cysA12 PRO 4 HG2 -0.03 0.01 0.04 -0.04 2.03 2.00 3cysA12 PRO 4 HG3 -0.01 0.05 0.00 -0.04 2.03 2.03 3cysA12 PRO 4 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 3cysA12 PRO 4 HD3 0.00 0.19 -0.23 -0.04 3.65 3.57 3cysA12 THR 5 H -0.01 0.17 0.26 -0.55 8.28 8.16 3cysA12 THR 5 HA -0.03 0.20 0.87 -0.75 4.39 4.68 3cysA12 THR 5 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 3cysA12 THR 5 HG23 0.00 0.05 -0.06 -0.04 1.22 1.17 3cysA12 VAL 6 H 0.02 0.46 0.40 -0.55 8.24 8.57 3cysA12 VAL 6 HA 0.02 0.07 1.19 -0.75 4.13 4.65 3cysA12 VAL 6 HB -0.27 0.15 0.19 -0.04 2.12 2.14 3cysA12 VAL 6 HG13 -0.23 0.00 -0.12 -0.04 0.97 0.58 3cysA12 VAL 6 HG23 -0.14 0.03 -0.03 -0.04 0.95 0.77 3cysA12 PHE 7 H -0.19 0.68 0.41 -0.55 8.34 8.69 3cysA12 PHE 7 HA 0.14 0.25 1.07 -0.75 4.62 5.32 3cysA12 PHE 7 HB2 0.06 -0.02 -0.01 -0.04 3.15 3.14 3cysA12 PHE 7 HB3 0.03 -0.02 -0.17 -0.04 3.06 2.86 3cysA12 PHE 7 HD2 0.04 -0.04 -0.35 -0.04 7.28 6.89 3cysA12 PHE 7 HE2 0.03 0.04 -0.33 -0.04 7.38 7.08 3cysA12 PHE 7 HZ 0.02 0.11 -0.30 -0.04 7.32 7.12 3cysA12 PHE 8 H 0.36 0.49 0.30 -0.55 8.34 8.95 3cysA12 PHE 8 HA 0.06 0.20 1.04 -0.75 4.62 5.16 3cysA12 PHE 8 HB2 0.16 0.05 -0.11 -0.04 3.15 3.20 3cysA12 PHE 8 HB3 0.41 0.02 0.01 -0.04 3.06 3.46 3cysA12 PHE 8 HD2 0.35 0.06 -0.08 -0.04 7.28 7.57 3cysA12 PHE 8 HE2 0.16 -0.02 -0.10 -0.04 7.38 7.38 3cysA12 PHE 8 HZ 0.08 -0.03 -0.16 -0.04 7.32 7.18 3cysA12 ASP 9 H 0.39 0.61 0.34 -0.55 8.40 9.19 3cysA12 ASP 9 HA -0.03 0.09 0.77 -0.75 4.63 4.70 3cysA12 ASP 9 HB2 0.22 0.01 0.08 -0.04 2.71 2.98 3cysA12 ASP 9 HB3 0.15 -0.10 0.08 -0.04 2.70 2.79 3cysA12 ILE 10 H -0.15 0.61 0.44 -0.55 8.25 8.60 3cysA12 ILE 10 HA -0.03 0.16 0.88 -0.75 4.18 4.44 3cysA12 ILE 10 HB -0.13 0.03 0.18 -0.04 1.89 1.93 3cysA12 ILE 10 HG12 -0.15 -0.01 -0.11 -0.04 1.49 1.17 3cysA12 ILE 10 HG13 -0.18 0.02 -0.09 -0.04 1.21 0.92 3cysA12 ILE 10 HG23 0.05 -0.03 -0.10 -0.04 0.93 0.81 3cysA12 ILE 10 HD13 -1.31 -0.00 -0.27 -0.04 0.88 -0.75 3cysA12 ALA 11 H 0.09 0.46 0.26 -0.55 8.40 8.65 3cysA12 ALA 11 HA 0.04 0.13 0.57 -0.75 4.34 4.33 3cysA12 ALA 11 HB3 0.05 0.02 -0.07 -0.04 1.41 1.37 3cysA12 VAL 12 H 0.03 0.78 0.13 -0.55 8.24 8.62 3cysA12 VAL 12 HA -0.00 0.15 0.98 -0.75 4.13 4.50 3cysA12 VAL 12 HB -0.05 0.11 0.19 -0.04 2.12 2.33 3cysA12 VAL 12 HG13 -0.40 0.02 -0.10 -0.04 0.97 0.45 3cysA12 VAL 12 HG23 0.16 -0.03 -0.06 -0.04 0.95 0.97 3cysA12 ASP 13 H -0.02 0.38 0.20 -0.55 8.40 8.41 3cysA12 ASP 13 HA -0.02 -0.01 0.35 -0.75 4.63 4.20 3cysA12 ASP 13 HB2 -0.06 0.06 0.17 -0.04 2.71 2.85 3cysA12 ASP 13 HB3 -0.05 -0.02 0.11 -0.04 2.70 2.70 3cysA12 GLY 14 H -0.00 0.08 -0.11 -0.55 8.43 7.85 3cysA12 GLY 14 HA2 0.00 -0.02 0.21 -0.51 4.01 3.69 3cysA12 GLY 14 HA3 -0.01 0.05 0.23 -0.51 4.01 3.77 3cysA12 GLU 15 H -0.00 -0.11 -0.90 -0.55 8.60 7.05 3cysA12 GLU 15 HA 0.01 0.17 0.61 -0.75 4.29 4.33 3cysA12 GLU 15 HB2 -0.02 0.17 -0.11 -0.04 2.09 2.10 3cysA12 GLU 15 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 3cysA12 GLU 15 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.24 3cysA12 GLU 15 HG3 0.03 -0.03 -0.25 -0.04 2.34 2.05 3cysA12 PRO 16 HA 0.03 0.15 0.79 -0.51 4.44 4.90 3cysA12 PRO 16 HB2 0.02 -0.00 0.02 -0.04 2.28 2.28 3cysA12 PRO 16 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 3cysA12 PRO 16 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 3cysA12 PRO 16 HG3 0.02 0.03 0.02 -0.04 2.03 2.06 3cysA12 PRO 16 HD2 0.02 0.16 0.12 -0.04 3.68 3.94 3cysA12 PRO 16 HD3 0.02 0.13 -0.09 -0.04 3.65 3.66 3cysA12 LEU 17 H 0.03 0.15 0.20 -0.55 8.37 8.20 3cysA12 LEU 17 HA 0.05 0.15 0.55 -0.75 4.35 4.33 3cysA12 LEU 17 HB2 0.05 -0.06 0.13 -0.04 1.64 1.72 3cysA12 LEU 17 HB3 0.04 -0.06 0.02 -0.04 1.64 1.60 3cysA12 LEU 17 HG 0.18 -0.02 -0.03 -0.04 1.64 1.73 3cysA12 LEU 17 HD13 0.11 0.01 0.00 -0.04 0.93 1.01 3cysA12 LEU 17 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 3cysA12 GLY 18 H -0.01 0.20 0.17 -0.55 8.43 8.25 3cysA12 GLY 18 HA2 -0.00 0.08 0.22 -0.51 4.01 3.80 3cysA12 GLY 18 HA3 -0.01 0.14 0.73 -0.51 4.01 4.36 3cysA12 ARG 19 H -0.02 0.19 0.19 -0.55 8.46 8.28 3cysA12 ARG 19 HA -0.03 0.19 0.89 -0.75 4.34 4.64 3cysA12 ARG 19 HB2 0.01 -0.01 0.01 -0.04 1.90 1.87 3cysA12 ARG 19 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 3cysA12 ARG 19 HG2 0.16 0.01 -0.11 -0.04 1.67 1.70 3cysA12 ARG 19 HG3 0.15 -0.02 -0.18 -0.04 1.67 1.58 3cysA12 ARG 19 HD2 -0.00 0.02 -0.11 -0.04 3.22 3.09 3cysA12 ARG 19 HD3 0.06 -0.00 -0.13 -0.04 3.22 3.10 3cysA12 VAL 20 H -0.01 0.66 0.36 -0.55 8.24 8.69 3cysA12 VAL 20 HA -0.10 0.18 0.97 -0.75 4.13 4.43 3cysA12 VAL 20 HB 0.09 0.05 0.07 -0.04 2.12 2.29 3cysA12 VAL 20 HG13 -0.41 -0.00 -0.08 -0.04 0.97 0.44 3cysA12 VAL 20 HG23 -0.09 -0.00 -0.19 -0.04 0.95 0.63 3cysA12 SER 21 H -0.26 0.44 0.25 -0.55 8.46 8.34 3cysA12 SER 21 HA 0.15 0.24 1.18 -0.75 4.49 5.30 3cysA12 SER 21 HB2 0.02 0.05 0.16 -0.04 3.95 4.14 3cysA12 SER 21 HB3 0.05 -0.07 0.01 -0.04 3.93 3.87 3cysA12 PHE 22 H 0.20 0.46 0.30 -0.55 8.34 8.75 3cysA12 PHE 22 HA -0.07 0.15 1.09 -0.75 4.62 5.04 3cysA12 PHE 22 HB2 -0.02 -0.01 0.01 -0.04 3.15 3.08 3cysA12 PHE 22 HB3 -0.09 0.03 -0.07 -0.04 3.06 2.88 3cysA12 PHE 22 HD2 0.00 -0.01 -0.27 -0.04 7.28 6.96 3cysA12 PHE 22 HE2 0.23 0.02 -0.22 -0.04 7.38 7.36 3cysA12 PHE 22 HZ 0.27 -0.00 -0.18 -0.04 7.32 7.37 3cysA12 GLU 23 H -0.10 0.70 0.37 -0.55 8.60 9.02 3cysA12 GLU 23 HA -0.11 0.13 0.77 -0.75 4.29 4.33 3cysA12 GLU 23 HB2 -0.41 -0.09 0.07 -0.04 2.09 1.63 3cysA12 GLU 23 HB3 -0.23 0.06 0.01 -0.04 1.99 1.78 3cysA12 GLU 23 HG2 -0.08 -0.03 -0.02 -0.04 2.34 2.17 3cysA12 GLU 23 HG3 -0.11 0.07 -0.01 -0.04 2.34 2.26 3cysA12 LEU 24 H -0.15 0.33 0.09 -0.55 8.37 8.09 3cysA12 LEU 24 HA -0.23 0.23 1.05 -0.75 4.35 4.64 3cysA12 LEU 24 HB2 -0.08 0.24 0.18 -0.04 1.64 1.94 3cysA12 LEU 24 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.56 3cysA12 LEU 24 HG -0.06 -0.01 -0.01 -0.04 1.64 1.51 3cysA12 LEU 24 HD13 0.13 0.01 0.08 -0.04 0.93 1.11 3cysA12 LEU 24 HD23 -0.09 0.03 -0.25 -0.04 0.89 0.54 3cysA12 PHE 25 H -0.16 0.37 -0.06 -0.55 8.34 7.94 3cysA12 PHE 25 HA 0.03 0.10 0.45 -0.75 4.62 4.44 3cysA12 PHE 25 HB2 0.07 0.05 0.09 -0.04 3.15 3.32 3cysA12 PHE 25 HB3 0.05 -0.00 0.03 -0.04 3.06 3.09 3cysA12 PHE 25 HD2 0.01 -0.03 -0.18 -0.04 7.28 7.04 3cysA12 PHE 25 HE2 -0.01 0.07 -0.16 -0.04 7.38 7.24 3cysA12 PHE 25 HZ -0.01 0.02 -0.13 -0.04 7.32 7.16 3cysA12 ALA 26 H 0.10 0.58 0.15 -0.55 8.40 8.68 3cysA12 ALA 26 HA 0.11 0.11 0.25 -0.75 4.34 4.05 3cysA12 ALA 26 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 3cysA12 ASP 27 H 0.12 0.07 -0.35 -0.55 8.40 7.69 3cysA12 ASP 27 HA 0.05 0.19 0.46 -0.75 4.63 4.57 3cysA12 ASP 27 HB2 0.06 0.02 -0.13 -0.04 2.71 2.62 3cysA12 ASP 27 HB3 0.07 -0.03 0.00 -0.04 2.70 2.70 3cysA12 LYS 28 H 0.07 0.17 -0.81 -0.55 8.42 7.29 3cysA12 LYS 28 HA 0.02 0.07 0.29 -0.75 4.32 3.94 3cysA12 LYS 28 HB2 -0.00 -0.04 0.00 -0.04 1.87 1.79 3cysA12 LYS 28 HB3 -0.00 0.20 0.23 -0.04 1.79 2.18 3cysA12 LYS 28 HG2 0.11 -0.12 -0.47 -0.04 1.46 0.95 3cysA12 LYS 28 HG3 0.01 0.01 -0.13 -0.04 1.46 1.31 3cysA12 LYS 28 HD2 0.01 0.22 -0.32 -0.04 1.69 1.56 3cysA12 LYS 28 HD3 0.02 -0.12 -0.20 -0.04 1.68 1.33 3cysA12 LYS 28 HE2 -0.32 -0.03 -0.10 -0.04 2.99 2.50 3cysA12 LYS 28 HE3 -0.10 0.04 -0.06 -0.04 2.99 2.83 3cysA12 VAL 29 H 0.12 0.43 -0.01 -0.55 8.24 8.23 3cysA12 VAL 29 HA 0.06 0.24 0.85 -0.75 4.13 4.52 3cysA12 VAL 29 HB 0.12 -0.10 0.21 -0.04 2.12 2.31 3cysA12 VAL 29 HG13 0.05 0.01 0.03 -0.04 0.97 1.02 3cysA12 VAL 29 HG23 0.24 0.01 0.18 -0.04 0.95 1.33 3cysA12 PRO 30 HA 0.06 0.03 0.80 -0.51 4.44 4.82 3cysA12 PRO 30 HB2 0.02 -0.01 0.10 -0.04 2.28 2.35 3cysA12 PRO 30 HB3 0.03 0.11 0.20 -0.04 2.02 2.31 3cysA12 PRO 30 HG2 0.01 0.04 0.01 -0.04 2.03 2.06 3cysA12 PRO 30 HG3 0.02 0.12 0.06 -0.04 2.03 2.19 3cysA12 PRO 30 HD2 0.03 0.18 0.02 -0.04 3.68 3.87 3cysA12 PRO 30 HD3 0.04 0.04 -0.28 -0.04 3.65 3.41 3cysA12 LYS 31 H 0.02 0.17 0.10 -0.55 8.42 8.16 3cysA12 LYS 31 HA 0.00 0.05 0.40 -0.75 4.32 4.02 3cysA12 LYS 31 HB2 -0.04 -0.00 -0.29 -0.04 1.87 1.50 3cysA12 LYS 31 HB3 -0.03 0.14 0.29 -0.04 1.79 2.15 3cysA12 LYS 31 HG2 -0.39 0.04 -0.08 -0.04 1.46 0.99 3cysA12 LYS 31 HG3 -0.08 -0.05 0.04 -0.04 1.46 1.33 3cysA12 LYS 31 HD2 -0.33 0.01 -0.02 -0.04 1.69 1.31 3cysA12 LYS 31 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.44 3cysA12 LYS 31 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 3cysA12 LYS 31 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3cysA12 THR 32 H 0.03 0.72 -0.17 -0.55 8.28 8.31 3cysA12 THR 32 HA -0.01 0.17 0.51 -0.75 4.39 4.30 3cysA12 THR 32 HB -0.05 0.05 0.01 -0.04 4.32 4.29 3cysA12 THR 32 HG23 -0.48 0.01 -0.07 -0.04 1.22 0.65 3cysA12 ALA 33 H 0.10 0.35 -0.21 -0.55 8.40 8.10 3cysA12 ALA 33 HA 0.40 0.10 0.42 -0.75 4.34 4.52 3cysA12 ALA 33 HB3 0.16 0.03 0.01 -0.04 1.41 1.56 3cysA12 GLU 34 H 0.04 -0.05 -0.53 -0.55 8.60 7.51 3cysA12 GLU 34 HA -0.01 0.07 0.26 -0.75 4.29 3.84 3cysA12 GLU 34 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 3cysA12 GLU 34 HB3 0.01 0.05 0.14 -0.04 1.99 2.14 3cysA12 GLU 34 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 3cysA12 GLU 34 HG3 -0.07 0.06 -0.37 -0.04 2.34 1.92 3cysA12 ASN 35 H -0.02 0.61 -0.21 -0.55 8.53 8.36 3cysA12 ASN 35 HA -0.05 -0.02 0.28 -0.75 4.76 4.21 3cysA12 ASN 35 HB2 -0.07 0.10 0.12 -0.04 2.88 2.99 3cysA12 ASN 35 HB3 0.04 0.10 0.16 -0.04 2.79 3.04 3cysA12 ASN 35 HD21 0.10 0.43 0.02 -0.04 7.03 7.54 3cysA12 ASN 35 HD22 0.07 -0.06 -0.48 -0.04 7.74 7.23 3cysA12 PHE 36 H 0.21 0.46 -0.17 -0.55 8.34 8.28 3cysA12 PHE 36 HA 0.05 -0.01 0.31 -0.75 4.62 4.21 3cysA12 PHE 36 HB2 0.17 0.05 0.05 -0.04 3.15 3.38 3cysA12 PHE 36 HB3 0.12 0.12 0.09 -0.04 3.06 3.36 3cysA12 PHE 36 HD2 -0.10 0.01 -0.05 -0.04 7.28 7.10 3cysA12 PHE 36 HE2 -0.58 -0.02 -0.13 -0.04 7.38 6.61 3cysA12 PHE 36 HZ -0.85 -0.01 -0.14 -0.04 7.32 6.27 3cysA12 ARG 37 H -0.02 0.72 -0.14 -0.55 8.46 8.46 3cysA12 ARG 37 HA -0.46 -0.02 0.38 -0.75 4.34 3.48 3cysA12 ARG 37 HB2 -0.12 0.04 0.06 -0.04 1.90 1.84 3cysA12 ARG 37 HB3 -0.09 0.11 0.14 -0.04 1.80 1.92 3cysA12 ARG 37 HG2 -0.10 -0.01 -0.08 -0.04 1.67 1.45 3cysA12 ARG 37 HG3 -0.16 -0.06 -0.21 -0.04 1.67 1.19 3cysA12 ARG 37 HD2 -0.12 -0.04 -0.05 -0.04 3.22 2.97 3cysA12 ARG 37 HD3 -0.22 -0.03 -0.01 -0.04 3.22 2.91 3cysA12 ALA 38 H -0.11 0.71 -0.25 -0.55 8.40 8.20 3cysA12 ALA 38 HA -0.16 -0.04 0.34 -0.75 4.34 3.73 3cysA12 ALA 38 HB3 -0.15 0.02 0.08 -0.04 1.41 1.33 3cysA12 LEU 39 H -0.08 0.63 0.02 -0.55 8.37 8.40 3cysA12 LEU 39 HA -0.10 0.22 0.50 -0.75 4.35 4.21 3cysA12 LEU 39 HB2 0.13 0.06 0.11 -0.04 1.64 1.90 3cysA12 LEU 39 HB3 0.12 -0.27 0.08 -0.04 1.64 1.53 3cysA12 LEU 39 HG 0.03 0.23 0.05 -0.04 1.64 1.91 3cysA12 LEU 39 HD13 0.10 0.01 -0.09 -0.04 0.93 0.91 3cysA12 LEU 39 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 3cysA12 SER 40 H -0.31 0.56 -0.38 -0.55 8.46 7.78 3cysA12 SER 40 HA -0.51 -0.05 0.30 -0.75 4.49 3.49 3cysA12 SER 40 HB2 -0.58 0.11 0.17 -0.04 3.95 3.62 3cysA12 SER 40 HB3 -0.64 -0.06 -0.04 -0.04 3.93 3.15 3cysA12 THR 41 H -0.26 0.52 0.04 -0.55 8.28 8.02 3cysA12 THR 41 HA -0.17 0.06 0.31 -0.75 4.39 3.83 3cysA12 THR 41 HB -0.18 -0.06 0.11 -0.04 4.32 4.16 3cysA12 THR 41 HG23 -0.13 0.00 0.02 -0.04 1.22 1.07 3cysA12 GLY 42 H -0.15 0.41 -0.48 -0.55 8.43 7.65 3cysA12 GLY 42 HA2 -0.14 0.19 0.22 -0.51 4.01 3.77 3cysA12 GLY 42 HA3 -0.07 0.13 0.08 -0.51 4.01 3.65 3cysA12 GLU 43 H -0.14 0.12 -0.24 -0.55 8.60 7.80 3cysA12 GLU 43 HA -0.08 0.19 0.55 -0.75 4.29 4.19 3cysA12 GLU 43 HB2 -0.11 -0.05 0.03 -0.04 2.09 1.92 3cysA12 GLU 43 HB3 -0.09 0.00 0.02 -0.04 1.99 1.88 3cysA12 GLU 43 HG2 -0.07 0.12 -0.11 -0.04 2.34 2.25 3cysA12 GLU 43 HG3 -0.06 -0.05 -0.01 -0.04 2.34 2.18 3cysA12 LYS 44 H -0.25 0.15 -0.23 -0.55 8.42 7.54 3cysA12 LYS 44 HA -0.22 0.15 0.53 -0.75 4.32 4.02 3cysA12 LYS 44 HB2 -0.34 -0.02 -0.02 -0.04 1.87 1.45 3cysA12 LYS 44 HB3 -0.74 -0.01 -0.08 -0.04 1.79 0.92 3cysA12 LYS 44 HG2 -0.25 -0.04 -0.01 -0.04 1.46 1.11 3cysA12 LYS 44 HG3 -0.23 0.05 0.06 -0.04 1.46 1.30 3cysA12 LYS 44 HD2 -0.16 0.09 -0.08 -0.04 1.69 1.50 3cysA12 LYS 44 HD3 -0.18 -0.06 -0.08 -0.04 1.68 1.31 3cysA12 LYS 44 HE2 -0.21 -0.00 -0.03 -0.04 2.99 2.71 3cysA12 LYS 44 HE3 -0.15 0.02 -0.04 -0.04 2.99 2.78 3cysA12 GLY 45 H -0.27 0.20 -0.53 -0.55 8.43 7.29 3cysA12 GLY 45 HA2 -0.04 0.07 0.19 -0.51 4.01 3.73 3cysA12 GLY 45 HA3 -0.01 0.15 0.76 -0.51 4.01 4.40 3cysA12 PHE 46 H -0.71 0.12 -0.07 -0.55 8.34 7.13 3cysA12 PHE 46 HA 0.02 0.23 0.73 -0.75 4.62 4.84 3cysA12 PHE 46 HB2 0.03 -0.17 -0.01 -0.04 3.15 2.97 3cysA12 PHE 46 HB3 0.02 0.13 -0.15 -0.04 3.06 3.02 3cysA12 PHE 46 HD2 -0.00 -0.00 -0.31 -0.04 7.28 6.93 3cysA12 PHE 46 HE2 -0.02 0.05 -0.08 -0.04 7.38 7.28 3cysA12 PHE 46 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 3cysA12 GLY 47 H 0.24 0.00 -0.02 -0.55 8.43 8.10 3cysA12 GLY 47 HA2 0.19 -0.36 0.38 -0.51 4.01 3.71 3cysA12 GLY 47 HA3 0.12 0.30 0.90 -0.51 4.01 4.82 3cysA12 TYR 48 H 0.16 -0.24 0.22 -0.55 8.29 7.89 3cysA12 TYR 48 HA -0.02 -0.13 0.40 -0.75 4.56 4.05 3cysA12 TYR 48 HB2 -0.05 0.21 -0.63 -0.04 3.06 2.55 3cysA12 TYR 48 HB3 -0.10 0.22 0.17 -0.04 2.98 3.24 3cysA12 TYR 48 HD2 -0.12 -0.03 -0.01 -0.04 7.15 6.95 3cysA12 TYR 48 HE2 -0.57 -0.00 -0.11 -0.04 6.85 6.12 3cysA12 LYS 49 H 0.10 -0.20 -0.39 -0.55 8.42 7.38 3cysA12 LYS 49 HA 0.05 0.20 0.50 -0.75 4.32 4.33 3cysA12 LYS 49 HB2 0.06 0.26 -0.15 -0.04 1.87 2.00 3cysA12 LYS 49 HB3 0.07 -0.07 0.01 -0.04 1.79 1.76 3cysA12 LYS 49 HG2 0.04 -0.04 0.14 -0.04 1.46 1.56 3cysA12 LYS 49 HG3 0.05 -0.02 0.13 -0.04 1.46 1.58 3cysA12 LYS 49 HD2 0.04 0.07 0.04 -0.04 1.69 1.80 3cysA12 LYS 49 HD3 0.04 -0.05 0.08 -0.04 1.68 1.71 3cysA12 LYS 49 HE2 0.07 0.12 0.16 -0.04 2.99 3.29 3cysA12 LYS 49 HE3 0.06 -0.09 0.16 -0.04 2.99 3.07 3cysA12 GLY 50 H 0.03 0.16 -0.02 -0.55 8.43 8.06 3cysA12 GLY 50 HA2 -0.01 0.21 0.60 -0.51 4.01 4.30 3cysA12 GLY 50 HA3 0.03 -0.07 0.44 -0.51 4.01 3.90 3cysA12 SER 51 H -0.02 0.20 0.07 -0.55 8.46 8.16 3cysA12 SER 51 HA -0.02 0.05 0.39 -0.75 4.49 4.15 3cysA12 SER 51 HB2 -0.27 0.16 0.14 -0.04 3.95 3.94 3cysA12 SER 51 HB3 -0.08 0.03 0.19 -0.04 3.93 4.02 3cysA12 CYS 52 H 0.02 0.45 0.21 -0.55 8.50 8.63 3cysA12 CYS 52 HA 0.11 0.09 0.65 -0.75 4.58 4.67 3cysA12 CYS 52 HB2 0.07 -0.15 -0.34 -0.04 2.97 2.51 3cysA12 CYS 52 HB3 0.11 -0.00 -0.66 -0.04 2.97 2.37 3cysA12 PHE 53 H 0.30 0.13 -0.06 -0.55 8.34 8.15 3cysA12 PHE 53 HA 0.11 0.02 0.40 -0.75 4.62 4.39 3cysA12 PHE 53 HB2 0.03 0.23 0.01 -0.04 3.15 3.38 3cysA12 PHE 53 HB3 0.10 -0.05 -0.09 -0.04 3.06 2.98 3cysA12 PHE 53 HD2 0.05 -0.04 -0.02 -0.04 7.28 7.23 3cysA12 PHE 53 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 3cysA12 PHE 53 HZ 0.03 0.02 -0.03 -0.04 7.32 7.29 3cysA12 HIS 54 H -0.20 0.13 -0.04 -0.55 8.41 7.76 3cysA12 HIS 54 HA -0.39 0.14 0.46 -0.75 4.63 4.08 3cysA12 HIS 54 HB2 0.14 -0.01 -0.13 -0.04 3.26 3.22 3cysA12 HIS 54 HB3 0.04 -0.10 0.01 -0.04 3.20 3.11 3cysA12 HIS 54 HD2 -0.24 -0.10 0.02 -0.04 6.97 6.61 3cysA12 HIS 54 HE1 0.23 0.02 -0.05 -0.04 7.75 7.91 3cysA12 ARG 55 H 0.05 0.13 -0.02 -0.55 8.46 8.06 3cysA12 ARG 55 HA -0.06 0.29 0.54 -0.75 4.34 4.36 3cysA12 ARG 55 HB2 -0.11 0.18 -0.29 -0.04 1.90 1.65 3cysA12 ARG 55 HB3 -0.08 -0.06 -0.13 -0.04 1.80 1.49 3cysA12 ARG 55 HG2 -0.05 -0.06 -0.24 -0.04 1.67 1.28 3cysA12 ARG 55 HG3 -0.03 0.07 0.14 -0.04 1.67 1.81 3cysA12 ARG 55 HD2 -0.07 0.04 -0.03 -0.04 3.22 3.11 3cysA12 ARG 55 HD3 -0.19 -0.05 -0.11 -0.04 3.22 2.82 3cysA12 ILE 56 H 0.03 0.27 0.03 -0.55 8.25 8.03 3cysA12 ILE 56 HA 0.07 0.17 0.91 -0.75 4.18 4.58 3cysA12 ILE 56 HB 0.09 -0.04 -0.12 -0.04 1.89 1.77 3cysA12 ILE 56 HG12 0.11 -0.10 0.07 -0.04 1.49 1.53 3cysA12 ILE 56 HG13 0.10 -0.01 -0.41 -0.04 1.21 0.84 3cysA12 ILE 56 HG23 0.10 0.00 -0.26 -0.04 0.93 0.73 3cysA12 ILE 56 HD13 0.14 0.03 -0.14 -0.04 0.88 0.87 3cysA12 ILE 57 H 0.06 0.71 0.26 -0.55 8.25 8.72 3cysA12 ILE 57 HA 0.09 0.14 0.79 -0.75 4.18 4.44 3cysA12 ILE 57 HB 0.18 -0.07 0.03 -0.04 1.89 1.99 3cysA12 ILE 57 HG12 0.09 0.11 -0.14 -0.04 1.49 1.51 3cysA12 ILE 57 HG13 0.05 -0.18 -0.64 -0.04 1.21 0.39 3cysA12 ILE 57 HG23 0.23 0.03 -0.18 -0.04 0.93 0.97 3cysA12 ILE 57 HD13 0.17 0.01 -0.12 -0.04 0.88 0.89 3cysA12 PRO 58 HA 0.07 -0.06 0.48 -0.51 4.44 4.43 3cysA12 PRO 58 HB2 0.04 0.02 -0.06 -0.04 2.28 2.25 3cysA12 PRO 58 HB3 0.04 0.25 -0.02 -0.04 2.02 2.24 3cysA12 PRO 58 HG2 0.05 0.13 0.09 -0.04 2.03 2.26 3cysA12 PRO 58 HG3 0.05 0.03 -0.16 -0.04 2.03 1.92 3cysA12 PRO 58 HD2 0.08 0.16 0.06 -0.04 3.68 3.94 3cysA12 PRO 58 HD3 0.07 -0.10 -0.07 -0.04 3.65 3.51 3cysA12 GLY 59 H 0.08 0.07 0.15 -0.55 8.43 8.18 3cysA12 GLY 59 HA2 0.09 0.04 0.30 -0.51 4.01 3.93 3cysA12 GLY 59 HA3 0.08 0.12 0.43 -0.51 4.01 4.13 3cysA12 PHE 60 H 0.18 0.04 -0.15 -0.55 8.34 7.85 3cysA12 PHE 60 HA 0.08 0.09 0.28 -0.75 4.62 4.32 3cysA12 PHE 60 HB2 0.08 0.21 -0.30 -0.04 3.15 3.09 3cysA12 PHE 60 HB3 0.06 -0.05 -0.16 -0.04 3.06 2.87 3cysA12 PHE 60 HD2 0.08 -0.02 -0.08 -0.04 7.28 7.22 3cysA12 PHE 60 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.30 3cysA12 PHE 60 HZ 0.26 -0.01 -0.09 -0.04 7.32 7.43 3cysA12 MET 61 H 0.06 0.50 0.15 -0.55 8.47 8.63 3cysA12 MET 61 HA -0.05 -0.07 0.64 -0.75 4.52 4.29 3cysA12 MET 61 HB2 -0.16 0.22 -0.04 -0.04 2.15 2.12 3cysA12 MET 61 HB3 -0.53 0.10 -0.17 -0.04 2.03 1.39 3cysA12 MET 61 HG2 -2.03 0.01 -0.25 -0.04 2.63 0.33 3cysA12 MET 61 HG3 -0.38 -0.09 -0.01 -0.04 2.56 2.04 3cysA12 MET 61 HE3 -0.08 -0.03 -0.36 -0.04 2.10 1.60 3cysA12 CYS 62 H 0.07 0.35 0.14 -0.55 8.50 8.50 3cysA12 CYS 62 HA 0.09 0.14 0.80 -0.75 4.58 4.86 3cysA12 CYS 62 HB2 0.11 -0.05 -0.05 -0.04 2.97 2.93 3cysA12 CYS 62 HB3 0.12 0.03 -0.01 -0.04 2.97 3.07 3cysA12 GLN 63 H 0.13 0.29 0.12 -0.55 8.47 8.46 3cysA12 GLN 63 HA 0.13 0.07 0.36 -0.75 4.36 4.17 3cysA12 GLN 63 HB2 0.11 0.03 -0.44 -0.04 2.15 1.80 3cysA12 GLN 63 HB3 -0.16 -0.02 0.05 -0.04 2.02 1.86 3cysA12 GLN 63 HG2 0.13 -0.04 -0.15 -0.04 2.40 2.29 3cysA12 GLN 63 HG3 -0.28 0.29 -0.37 -0.04 2.39 1.99 3cysA12 GLN 63 HE21 0.18 0.01 -0.13 -0.04 6.97 6.99 3cysA12 GLN 63 HE22 0.14 0.04 -0.23 -0.04 7.69 7.60 3cysA12 GLY 64 H -0.08 0.17 -0.05 -0.55 8.43 7.93 3cysA12 GLY 64 HA2 0.16 0.04 0.23 -0.51 4.01 3.93 3cysA12 GLY 64 HA3 0.10 0.14 0.74 -0.51 4.01 4.48 3cysA12 GLY 65 H 0.06 0.36 0.11 -0.55 8.43 8.41 3cysA12 GLY 65 HA2 -0.07 0.08 0.25 -0.51 4.01 3.76 3cysA12 GLY 65 HA3 -0.53 0.17 0.61 -0.51 4.01 3.75 3cysA12 ASP 66 H -0.04 0.12 0.17 -0.55 8.40 8.10 3cysA12 ASP 66 HA 0.13 -0.10 0.45 -0.75 4.63 4.36 3cysA12 ASP 66 HB2 -0.14 0.07 0.16 -0.04 2.71 2.76 3cysA12 ASP 66 HB3 0.29 0.07 0.02 -0.04 2.70 3.04 3cysA12 PHE 67 H 0.14 -0.13 -0.04 -0.55 8.34 7.76 3cysA12 PHE 67 HA -0.13 0.16 0.68 -0.75 4.62 4.58 3cysA12 PHE 67 HB2 -0.16 -0.07 -0.23 -0.04 3.15 2.64 3cysA12 PHE 67 HB3 -0.62 -0.03 -0.20 -0.04 3.06 2.17 3cysA12 PHE 67 HD2 -0.27 -0.24 -0.15 -0.04 7.28 6.57 3cysA12 PHE 67 HE2 -0.52 0.01 -0.03 -0.04 7.38 6.80 3cysA12 PHE 67 HZ -1.06 0.01 0.01 -0.04 7.32 6.24 3cysA12 THR 68 H 0.40 0.20 0.03 -0.55 8.28 8.36 3cysA12 THR 68 HA 0.21 0.12 0.42 -0.75 4.39 4.38 3cysA12 THR 68 HB 0.17 -0.13 -0.38 -0.04 4.32 3.94 3cysA12 THR 68 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.15 3cysA12 ARG 69 H 0.05 0.50 -0.65 -0.55 8.46 7.81 3cysA12 ARG 69 HA 0.02 0.26 0.60 -0.75 4.34 4.46 3cysA12 ARG 69 HB2 -0.07 0.09 0.08 -0.04 1.90 1.97 3cysA12 ARG 69 HB3 -0.03 -0.10 0.15 -0.04 1.80 1.78 3cysA12 ARG 69 HG2 -0.05 0.11 -0.05 -0.04 1.67 1.64 3cysA12 ARG 69 HG3 -0.04 -0.24 -0.06 -0.04 1.67 1.28 3cysA12 ARG 69 HD2 -0.02 0.06 -0.05 -0.04 3.22 3.17 3cysA12 ARG 69 HD3 -0.06 0.03 -0.04 -0.04 3.22 3.11 3cysA12 HIS 70 H 0.21 0.51 -0.29 -0.55 8.41 8.30 3cysA12 HIS 70 HA -0.25 0.02 0.50 -0.75 4.63 4.15 3cysA12 HIS 70 HB2 -0.07 0.07 0.15 -0.04 3.26 3.38 3cysA12 HIS 70 HB3 -0.09 0.06 0.09 -0.04 3.20 3.22 3cysA12 HIS 70 HD2 0.01 -0.00 -0.27 -0.04 6.97 6.66 3cysA12 HIS 70 HE1 0.11 -0.12 -0.09 -0.04 7.75 7.61 3cysA12 ASN 71 H -0.12 0.21 0.15 -0.55 8.53 8.22 3cysA12 ASN 71 HA -0.03 0.13 0.48 -0.75 4.76 4.58 3cysA12 ASN 71 HB2 -0.02 0.18 -0.10 -0.04 2.88 2.90 3cysA12 ASN 71 HB3 -0.03 -0.11 -0.22 -0.04 2.79 2.40 3cysA12 ASN 71 HD21 -0.02 0.04 0.08 -0.04 7.03 7.09 3cysA12 ASN 71 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 3cysA12 GLY 72 H -0.06 0.19 0.04 -0.55 8.43 8.06 3cysA12 GLY 72 HA2 -0.03 0.24 0.81 -0.51 4.01 4.52 3cysA12 GLY 72 HA3 -0.03 0.03 0.30 -0.51 4.01 3.79 3cysA12 THR 73 H -0.12 -0.06 -0.13 -0.55 8.28 7.42 3cysA12 THR 73 HA -0.14 -0.05 0.37 -0.75 4.39 3.81 3cysA12 THR 73 HB 0.01 0.18 0.19 -0.04 4.32 4.65 3cysA12 THR 73 HG23 0.05 0.01 0.03 -0.04 1.22 1.27 3cysA12 GLY 74 H -0.03 0.06 0.04 -0.55 8.43 7.96 3cysA12 GLY 74 HA2 0.01 0.14 0.35 -0.51 4.01 4.00 3cysA12 GLY 74 HA3 0.09 -0.16 0.41 -0.51 4.01 3.84 3cysA12 GLY 75 H 0.02 0.15 0.23 -0.55 8.43 8.28 3cysA12 GLY 75 HA2 -0.09 -0.07 0.21 -0.51 4.01 3.56 3cysA12 GLY 75 HA3 -0.35 0.15 0.55 -0.51 4.01 3.86 3cysA12 LYS 76 H -0.01 -0.06 0.01 -0.55 8.42 7.82 3cysA12 LYS 76 HA 0.02 0.25 0.53 -0.75 4.32 4.36 3cysA12 LYS 76 HB2 -0.02 -0.08 0.01 -0.04 1.87 1.73 3cysA12 LYS 76 HB3 0.03 0.07 -0.17 -0.04 1.79 1.68 3cysA12 LYS 76 HG2 -0.02 -0.01 -0.08 -0.04 1.46 1.32 3cysA12 LYS 76 HG3 0.01 0.09 0.00 -0.04 1.46 1.52 3cysA12 LYS 76 HD2 -0.02 -0.14 -0.28 -0.04 1.69 1.20 3cysA12 LYS 76 HD3 -0.09 -0.07 -0.03 -0.04 1.68 1.45 3cysA12 LYS 76 HE2 -0.00 0.12 0.01 -0.04 2.99 3.07 3cysA12 LYS 76 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.92 3cysA12 SER 77 H 0.06 0.60 0.15 -0.55 8.46 8.71 3cysA12 SER 77 HA 0.03 0.12 0.72 -0.75 4.49 4.60 3cysA12 SER 77 HB2 0.14 -0.07 -0.14 -0.04 3.95 3.84 3cysA12 SER 77 HB3 0.13 0.12 -0.06 -0.04 3.93 4.07 3cysA12 ILE 78 H 0.02 0.24 -0.22 -0.55 8.25 7.74 3cysA12 ILE 78 HA -0.07 0.04 0.29 -0.75 4.18 3.69 3cysA12 ILE 78 HB -0.69 0.05 0.06 -0.04 1.89 1.27 3cysA12 ILE 78 HG12 -0.12 -0.02 -0.26 -0.04 1.49 1.05 3cysA12 ILE 78 HG13 -0.17 0.12 -0.56 -0.04 1.21 0.56 3cysA12 ILE 78 HG23 -0.24 0.01 -0.01 -0.04 0.93 0.65 3cysA12 ILE 78 HD13 -0.25 0.02 -0.10 -0.04 0.88 0.51 3cysA12 TYR 79 H -0.12 0.15 0.31 -0.55 8.29 8.08 3cysA12 TYR 79 HA -0.03 -0.01 0.16 -0.75 4.56 3.93 3cysA12 TYR 79 HB2 -0.12 0.09 0.10 -0.04 3.06 3.09 3cysA12 TYR 79 HB3 -0.05 -0.02 0.11 -0.04 2.98 2.98 3cysA12 TYR 79 HD2 -0.14 0.05 0.03 -0.04 7.15 7.05 3cysA12 TYR 79 HE2 -0.09 -0.03 0.01 -0.04 6.85 6.69 3cysA12 GLY 80 H 0.06 0.58 -0.70 -0.55 8.43 7.82 3cysA12 GLY 80 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 3cysA12 GLY 80 HA3 0.08 0.09 0.44 -0.51 4.01 4.11 3cysA12 GLU 81 H 0.05 0.17 0.14 -0.55 8.60 8.41 3cysA12 GLU 81 HA 0.04 -0.05 0.54 -0.75 4.29 4.07 3cysA12 GLU 81 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 3cysA12 GLU 81 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 3cysA12 GLU 81 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.27 3cysA12 GLU 81 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 3cysA12 LYS 82 H 0.09 0.12 -0.05 -0.55 8.42 8.03 3cysA12 LYS 82 HA 0.14 0.27 0.57 -0.75 4.32 4.55 3cysA12 LYS 82 HB2 0.04 -0.03 -0.10 -0.04 1.87 1.75 3cysA12 LYS 82 HB3 0.02 -0.01 -0.16 -0.04 1.79 1.59 3cysA12 LYS 82 HG2 0.03 0.25 -0.35 -0.04 1.46 1.35 3cysA12 LYS 82 HG3 0.04 -0.27 -0.50 -0.04 1.46 0.68 3cysA12 LYS 82 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.60 3cysA12 LYS 82 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3cysA12 LYS 82 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 3cysA12 LYS 82 HE3 0.02 0.05 -0.05 -0.04 2.99 2.97 3cysA12 PHE 83 H -0.02 0.64 -0.01 -0.55 8.34 8.40 3cysA12 PHE 83 HA -0.01 0.02 0.28 -0.75 4.62 4.16 3cysA12 PHE 83 HB2 -0.01 -0.09 0.12 -0.04 3.15 3.13 3cysA12 PHE 83 HB3 0.02 0.10 -0.28 -0.04 3.06 2.86 3cysA12 PHE 83 HD2 -0.02 -0.04 -0.11 -0.04 7.28 7.07 3cysA12 PHE 83 HE2 -0.06 0.05 -0.09 -0.04 7.38 7.24 3cysA12 PHE 83 HZ -0.11 -0.15 -0.10 -0.04 7.32 6.93 3cysA12 GLU 84 H 0.09 0.10 0.12 -0.55 8.60 8.37 3cysA12 GLU 84 HA -0.17 -0.06 0.36 -0.75 4.29 3.67 3cysA12 GLU 84 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 3cysA12 GLU 84 HB3 -0.06 -0.01 0.14 -0.04 1.99 2.02 3cysA12 GLU 84 HG2 -0.01 0.00 0.04 -0.04 2.34 2.32 3cysA12 GLU 84 HG3 0.03 0.00 0.10 -0.04 2.34 2.43 3cysA12 ASP 85 H -0.18 0.01 0.19 -0.55 8.40 7.88 3cysA12 ASP 85 HA -0.31 0.12 0.52 -0.75 4.63 4.21 3cysA12 ASP 85 HB2 -0.32 -0.06 0.01 -0.04 2.71 2.29 3cysA12 ASP 85 HB3 -0.18 0.00 0.10 -0.04 2.70 2.59 3cysA12 GLU 86 H -0.14 0.05 0.16 -0.55 8.60 8.13 3cysA12 GLU 86 HA -0.05 0.19 0.70 -0.75 4.29 4.37 3cysA12 GLU 86 HB2 -0.04 -0.06 0.27 -0.04 2.09 2.22 3cysA12 GLU 86 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 3cysA12 GLU 86 HG2 0.08 -0.05 0.08 -0.04 2.34 2.41 3cysA12 GLU 86 HG3 0.06 -0.01 0.13 -0.04 2.34 2.48 3cysA12 ASN 87 H -0.21 0.21 0.23 -0.55 8.53 8.21 3cysA12 ASN 87 HA -0.39 0.12 0.35 -0.75 4.76 4.10 3cysA12 ASN 87 HB2 -0.06 -0.08 0.01 -0.04 2.88 2.71 3cysA12 ASN 87 HB3 -0.08 0.17 0.18 -0.04 2.79 3.02 3cysA12 ASN 87 HD21 -0.03 -0.18 -0.06 -0.04 7.03 6.72 3cysA12 ASN 87 HD22 -0.01 0.18 -0.02 -0.04 7.74 7.85 3cysA12 PHE 88 H -0.08 0.22 0.06 -0.55 8.34 7.98 3cysA12 PHE 88 HA 0.05 0.14 0.91 -0.75 4.62 4.97 3cysA12 PHE 88 HB2 0.02 -0.01 0.16 -0.04 3.15 3.28 3cysA12 PHE 88 HB3 0.04 0.18 0.23 -0.04 3.06 3.46 3cysA12 PHE 88 HD2 0.04 0.07 -0.05 -0.04 7.28 7.31 3cysA12 PHE 88 HE2 0.03 -0.01 -0.30 -0.04 7.38 7.06 3cysA12 PHE 88 HZ 0.02 0.02 -0.09 -0.04 7.32 7.23 3cysA12 ILE 89 H 0.03 0.13 -0.43 -0.55 8.25 7.43 3cysA12 ILE 89 HA 0.05 0.09 0.52 -0.75 4.18 4.08 3cysA12 ILE 89 HB -0.00 -0.00 0.04 -0.04 1.89 1.88 3cysA12 ILE 89 HG12 0.01 0.02 0.02 -0.04 1.49 1.50 3cysA12 ILE 89 HG13 0.01 -0.11 -0.03 -0.04 1.21 1.04 3cysA12 ILE 89 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.79 3cysA12 ILE 89 HD13 -0.01 0.02 -0.00 -0.04 0.88 0.85 3cysA12 LEU 90 H 0.08 -0.00 -0.16 -0.55 8.37 7.75 3cysA12 LEU 90 HA -0.01 0.10 0.56 -0.75 4.35 4.25 3cysA12 LEU 90 HB2 0.11 -0.01 0.13 -0.04 1.64 1.83 3cysA12 LEU 90 HB3 0.04 -0.03 0.13 -0.04 1.64 1.74 3cysA12 LEU 90 HG 0.02 -0.01 -0.03 -0.04 1.64 1.57 3cysA12 LEU 90 HD13 -0.27 -0.01 -0.13 -0.04 0.93 0.48 3cysA12 LEU 90 HD23 0.05 -0.04 0.10 -0.04 0.89 0.95 3cysA12 LYS 91 H 0.05 0.13 0.18 -0.55 8.42 8.22 3cysA12 LYS 91 HA 0.18 0.29 0.71 -0.75 4.32 4.75 3cysA12 LYS 91 HB2 0.04 -0.03 -0.07 -0.04 1.87 1.78 3cysA12 LYS 91 HB3 0.07 -0.08 -0.00 -0.04 1.79 1.73 3cysA12 LYS 91 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 3cysA12 LYS 91 HG3 0.06 0.22 -0.37 -0.04 1.46 1.33 3cysA12 LYS 91 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 3cysA12 LYS 91 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 3cysA12 LYS 91 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 3cysA12 LYS 91 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 3cysA12 HIS 92 H 0.18 0.21 0.04 -0.55 8.41 8.30 3cysA12 HIS 92 HA 0.00 0.18 0.94 -0.75 4.63 5.00 3cysA12 HIS 92 HB2 -0.07 0.00 0.14 -0.04 3.26 3.30 3cysA12 HIS 92 HB3 -0.07 -0.08 0.06 -0.04 3.20 3.06 3cysA12 HIS 92 HD2 0.01 -0.13 -0.46 -0.04 6.97 6.34 3cysA12 HIS 92 HE1 -0.02 0.01 -0.19 -0.04 7.75 7.50 3cysA12 THR 93 H 0.03 0.22 -0.04 -0.55 8.28 7.94 3cysA12 THR 93 HA 0.04 0.08 0.39 -0.75 4.39 4.15 3cysA12 THR 93 HB 0.02 0.03 -0.04 -0.04 4.32 4.29 3cysA12 THR 93 HG23 0.02 0.01 -0.05 -0.04 1.22 1.15 3cysA12 GLY 94 H 0.02 0.15 -0.13 -0.55 8.43 7.92 3cysA12 GLY 94 HA2 0.04 -0.05 0.04 -0.51 4.01 3.53 3cysA12 GLY 94 HA3 0.03 0.13 0.35 -0.51 4.01 4.01 3cysA12 PRO 95 HA 0.03 0.10 0.29 -0.51 4.44 4.36 3cysA12 PRO 95 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 3cysA12 PRO 95 HB3 0.04 0.05 -0.42 -0.04 2.02 1.65 3cysA12 PRO 95 HG2 0.02 0.03 -0.03 -0.04 2.03 2.02 3cysA12 PRO 95 HG3 0.04 0.09 -0.06 -0.04 2.03 2.05 3cysA12 PRO 95 HD2 0.03 0.14 0.05 -0.04 3.68 3.85 3cysA12 PRO 95 HD3 0.04 0.09 0.04 -0.04 3.65 3.78 3cysA12 GLY 96 H 0.02 0.61 0.42 -0.55 8.43 8.94 3cysA12 GLY 96 HA2 0.01 -0.05 0.40 -0.51 4.01 3.85 3cysA12 GLY 96 HA3 -0.01 0.09 0.55 -0.51 4.01 4.14 3cysA12 ILE 97 H 0.00 0.29 0.12 -0.55 8.25 8.10 3cysA12 ILE 97 HA -0.01 0.14 1.07 -0.75 4.18 4.62 3cysA12 ILE 97 HB -0.06 0.18 0.07 -0.04 1.89 2.04 3cysA12 ILE 97 HG12 0.00 0.09 -0.61 -0.04 1.49 0.93 3cysA12 ILE 97 HG13 -0.01 -0.24 -0.09 -0.04 1.21 0.82 3cysA12 ILE 97 HG23 -0.15 0.01 -0.12 -0.04 0.93 0.62 3cysA12 ILE 97 HD13 0.03 0.02 0.07 -0.04 0.88 0.96 3cysA12 LEU 98 H -0.07 0.45 -0.01 -0.55 8.37 8.19 3cysA12 LEU 98 HA -0.11 -0.01 0.52 -0.75 4.35 3.99 3cysA12 LEU 98 HB2 -0.16 -0.06 -0.22 -0.04 1.64 1.16 3cysA12 LEU 98 HB3 -0.44 -0.08 0.02 -0.04 1.64 1.09 3cysA12 LEU 98 HG -0.73 0.08 -0.19 -0.04 1.64 0.77 3cysA12 LEU 98 HD13 -0.52 -0.02 -0.09 -0.04 0.93 0.26 3cysA12 LEU 98 HD23 -1.16 0.01 -0.16 -0.04 0.89 -0.46 3cysA12 SER 99 H -0.02 0.25 0.20 -0.55 8.46 8.34 3cysA12 SER 99 HA 0.06 0.20 1.00 -0.75 4.49 5.00 3cysA12 SER 99 HB2 0.04 0.16 0.02 -0.04 3.95 4.13 3cysA12 SER 99 HB3 0.14 0.04 0.04 -0.04 3.93 4.11 3cysA12 MET 100 H 0.22 0.47 0.31 -0.55 8.47 8.92 3cysA12 MET 100 HA 0.24 0.11 0.96 -0.75 4.52 5.07 3cysA12 MET 100 HB2 0.16 0.05 0.09 -0.04 2.15 2.41 3cysA12 MET 100 HB3 0.02 -0.04 0.10 -0.04 2.03 2.08 3cysA12 MET 100 HG2 0.07 0.28 0.11 -0.04 2.63 3.05 3cysA12 MET 100 HG3 0.16 -0.09 -0.10 -0.04 2.56 2.49 3cysA12 MET 100 HE3 -0.03 0.02 -0.21 -0.04 2.10 1.83 3cysA12 ALA 101 H 0.02 0.44 0.33 -0.55 8.40 8.65 3cysA12 ALA 101 HA -0.45 0.12 0.77 -0.75 4.34 4.03 3cysA12 ALA 101 HB3 0.23 0.07 -0.08 -0.04 1.41 1.60 3cysA12 ASN 102 H -0.16 0.32 0.17 -0.55 8.53 8.32 3cysA12 ASN 102 HA -0.04 0.13 0.49 -0.75 4.76 4.59 3cysA12 ASN 102 HB2 -0.05 0.12 0.04 -0.04 2.88 2.95 3cysA12 ASN 102 HB3 -0.11 0.00 0.04 -0.04 2.79 2.69 3cysA12 ASN 102 HD21 0.03 -0.08 -0.11 -0.04 7.03 6.83 3cysA12 ASN 102 HD22 0.12 0.05 -0.08 -0.04 7.74 7.79 3cysA12 ALA 103 H 0.01 0.20 -0.00 -0.55 8.40 8.05 3cysA12 ALA 103 HA 0.04 0.21 0.83 -0.75 4.34 4.66 3cysA12 ALA 103 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3cysA12 GLY 104 H 0.02 0.16 -0.46 -0.55 8.43 7.61 3cysA12 GLY 104 HA2 0.03 0.06 0.21 -0.51 4.01 3.80 3cysA12 GLY 104 HA3 0.02 0.23 0.59 -0.51 4.01 4.34 3cysA12 PRO 105 HA 0.02 0.04 0.61 -0.51 4.44 4.60 3cysA12 PRO 105 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 3cysA12 PRO 105 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 3cysA12 PRO 105 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 3cysA12 PRO 105 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 3cysA12 PRO 105 HD2 0.02 0.16 0.15 -0.04 3.68 3.96 3cysA12 PRO 105 HD3 0.02 0.12 0.16 -0.04 3.65 3.92 3cysA12 ASN 106 H -0.03 0.15 0.21 -0.55 8.53 8.31 3cysA12 ASN 106 HA -0.11 -0.02 0.33 -0.75 4.76 4.20 3cysA12 ASN 106 HB2 -0.02 0.20 0.01 -0.04 2.88 3.03 3cysA12 ASN 106 HB3 -0.05 -0.05 -0.00 -0.04 2.79 2.65 3cysA12 ASN 106 HD21 -0.07 -0.14 0.13 -0.04 7.03 6.91 3cysA12 ASN 106 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 3cysA12 THR 107 H -0.06 0.09 -0.20 -0.55 8.28 7.55 3cysA12 THR 107 HA -0.02 0.23 0.75 -0.75 4.39 4.59 3cysA12 THR 107 HB -0.00 0.04 -0.03 -0.04 4.32 4.28 3cysA12 THR 107 HG23 -0.00 0.04 -0.70 -0.04 1.22 0.51 3cysA12 ASN 108 H -0.18 -0.05 0.02 -0.55 8.53 7.78 3cysA12 ASN 108 HA -0.11 0.10 0.33 -0.75 4.76 4.33 3cysA12 ASN 108 HB2 -0.56 0.12 0.06 -0.04 2.88 2.46 3cysA12 ASN 108 HB3 -0.25 0.05 -0.01 -0.04 2.79 2.53 3cysA12 ASN 108 HD21 -0.13 0.15 0.04 -0.04 7.03 7.05 3cysA12 ASN 108 HD22 -0.14 -0.08 -0.13 -0.04 7.74 7.36 3cysA12 GLY 109 H -0.02 0.09 0.13 -0.55 8.43 8.08 3cysA12 GLY 109 HA2 0.35 0.11 0.76 -0.51 4.01 4.72 3cysA12 GLY 109 HA3 0.10 0.21 0.43 -0.51 4.01 4.24 3cysA12 SER 110 H -0.03 0.23 0.10 -0.55 8.46 8.21 3cysA12 SER 110 HA 0.07 0.19 0.72 -0.75 4.49 4.71 3cysA12 SER 110 HB2 -0.05 -0.10 0.05 -0.04 3.95 3.80 3cysA12 SER 110 HB3 0.02 0.07 -0.08 -0.04 3.93 3.90 3cysA12 GLN 111 H -0.46 0.21 0.17 -0.55 8.47 7.84 3cysA12 GLN 111 HA -0.64 0.03 0.43 -0.75 4.36 3.42 3cysA12 GLN 111 HB2 -0.06 -0.01 -0.13 -0.04 2.15 1.91 3cysA12 GLN 111 HB3 0.02 0.01 0.03 -0.04 2.02 2.05 3cysA12 GLN 111 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 3cysA12 GLN 111 HG3 -0.34 0.03 0.13 -0.04 2.39 2.16 3cysA12 GLN 111 HE21 -0.19 0.03 0.14 -0.04 6.97 6.91 3cysA12 GLN 111 HE22 -0.10 0.40 0.23 -0.04 7.69 8.18 3cysA12 PHE 112 H -1.55 -0.03 -0.06 -0.55 8.34 6.14 3cysA12 PHE 112 HA -0.03 0.21 0.91 -0.75 4.62 4.95 3cysA12 PHE 112 HB2 -0.13 -0.17 0.17 -0.04 3.15 2.98 3cysA12 PHE 112 HB3 0.00 0.10 0.04 -0.04 3.06 3.16 3cysA12 PHE 112 HD2 -0.21 0.07 -0.28 -0.04 7.28 6.82 3cysA12 PHE 112 HE2 -0.12 0.00 -0.15 -0.04 7.38 7.07 3cysA12 PHE 112 HZ 0.06 -0.02 -0.13 -0.04 7.32 7.19 3cysA12 PHE 113 H 0.24 0.40 0.16 -0.55 8.34 8.60 3cysA12 PHE 113 HA 0.04 0.02 0.34 -0.75 4.62 4.27 3cysA12 PHE 113 HB2 -0.06 0.10 -0.17 -0.04 3.15 2.98 3cysA12 PHE 113 HB3 -0.12 -0.09 -0.04 -0.04 3.06 2.77 3cysA12 PHE 113 HD2 -0.10 -0.03 -0.37 -0.04 7.28 6.75 3cysA12 PHE 113 HE2 -0.42 -0.03 -0.20 -0.04 7.38 6.69 3cysA12 PHE 113 HZ -0.39 -0.01 -0.13 -0.04 7.32 6.75 3cysA12 ILE 114 H 0.12 0.03 0.15 -0.55 8.25 7.99 3cysA12 ILE 114 HA 0.00 -0.09 0.47 -0.75 4.18 3.81 3cysA12 ILE 114 HB 0.11 0.05 0.13 -0.04 1.89 2.14 3cysA12 ILE 114 HG12 0.02 -0.04 -0.06 -0.04 1.49 1.37 3cysA12 ILE 114 HG13 0.13 0.02 -0.34 -0.04 1.21 0.99 3cysA12 ILE 114 HG23 0.15 0.04 -0.10 -0.04 0.93 0.98 3cysA12 ILE 114 HD13 0.29 -0.00 -0.13 -0.04 0.88 1.00 3cysA12 CYS 115 H 0.05 0.03 0.25 -0.55 8.50 8.28 3cysA12 CYS 115 HA -0.02 0.20 0.58 -0.75 4.58 4.59 3cysA12 CYS 115 HB2 -0.03 0.13 -0.09 -0.04 2.97 2.93 3cysA12 CYS 115 HB3 -0.01 -0.08 0.21 -0.04 2.97 3.05 3cysA12 THR 116 H 0.04 0.78 0.17 -0.55 8.28 8.73 3cysA12 THR 116 HA 0.05 0.02 0.95 -0.75 4.39 4.66 3cysA12 THR 116 HB 0.09 -0.08 -0.23 -0.04 4.32 4.05 3cysA12 THR 116 HG23 0.05 0.01 0.06 -0.04 1.22 1.30 3cysA12 ALA 117 H 0.08 0.29 -0.14 -0.55 8.40 8.09 3cysA12 ALA 117 HA 0.08 0.06 0.29 -0.75 4.34 4.02 3cysA12 ALA 117 HB3 0.18 0.06 -0.08 -0.04 1.41 1.53 3cysA12 LYS 118 H 0.09 0.16 0.10 -0.55 8.42 8.23 3cysA12 LYS 118 HA 0.04 0.10 0.53 -0.75 4.32 4.24 3cysA12 LYS 118 HB2 0.06 0.02 0.11 -0.04 1.87 2.02 3cysA12 LYS 118 HB3 0.09 -0.02 0.08 -0.04 1.79 1.90 3cysA12 LYS 118 HG2 0.04 -0.13 -0.13 -0.04 1.46 1.20 3cysA12 LYS 118 HG3 0.05 0.19 -0.19 -0.04 1.46 1.47 3cysA12 LYS 118 HD2 0.05 0.02 0.05 -0.04 1.69 1.76 3cysA12 LYS 118 HD3 0.06 -0.08 -0.01 -0.04 1.68 1.61 3cysA12 LYS 118 HE2 0.04 -0.06 0.02 -0.04 2.99 2.94 3cysA12 LYS 118 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 3cysA12 THR 119 H -0.03 0.25 -0.00 -0.55 8.28 7.95 3cysA12 THR 119 HA -0.75 0.16 0.84 -0.75 4.39 3.88 3cysA12 THR 119 HB -0.96 -0.08 0.04 -0.04 4.32 3.28 3cysA12 THR 119 HG23 -0.12 0.05 -0.34 -0.04 1.22 0.77 3cysA12 GLU 120 H 0.05 0.28 0.05 -0.55 8.60 8.43 3cysA12 GLU 120 HA -0.12 0.16 0.50 -0.75 4.29 4.08 3cysA12 GLU 120 HB2 0.16 0.03 0.07 -0.04 2.09 2.31 3cysA12 GLU 120 HB3 0.04 0.06 0.09 -0.04 1.99 2.14 3cysA12 GLU 120 HG2 0.02 0.07 0.01 -0.04 2.34 2.39 3cysA12 GLU 120 HG3 0.06 -0.06 -0.05 -0.04 2.34 2.24 3cysA12 TRP 121 H -0.10 0.07 -0.16 -0.55 7.97 7.23 3cysA12 TRP 121 HA -0.10 0.22 0.57 -0.75 4.62 4.56 3cysA12 TRP 121 HB2 -0.08 0.08 0.08 -0.04 3.23 3.26 3cysA12 TRP 121 HB3 -0.06 -0.01 0.02 -0.04 3.23 3.14 3cysA12 TRP 121 HD1 -0.08 0.04 -0.18 -0.04 7.22 6.95 3cysA12 TRP 121 HE1 0.01 0.04 -0.09 -0.04 10.20 10.11 3cysA12 TRP 121 HE3 -0.04 -0.10 0.06 -0.04 7.59 7.47 3cysA12 TRP 121 HZ2 -0.11 0.04 -0.05 -0.04 7.44 7.28 3cysA12 TRP 121 HZ3 -0.03 0.08 0.09 -0.04 7.13 7.23 3cysA12 TRP 121 HH2 -0.13 0.08 0.02 -0.04 7.19 7.12 3cysA12 LEU 122 H -0.81 0.03 -0.45 -0.55 8.37 6.59 3cysA12 LEU 122 HA -0.51 0.24 0.74 -0.75 4.35 4.07 3cysA12 LEU 122 HB2 -0.58 0.07 -0.04 -0.04 1.64 1.05 3cysA12 LEU 122 HB3 -0.49 0.02 0.04 -0.04 1.64 1.17 3cysA12 LEU 122 HG -1.76 -0.15 -0.18 -0.04 1.64 -0.50 3cysA12 LEU 122 HD13 -0.18 0.02 -0.06 -0.04 0.93 0.67 3cysA12 LEU 122 HD23 -0.37 0.05 -0.16 -0.04 0.89 0.37 3cysA12 ASP 123 H -0.51 -0.00 -0.38 -0.55 8.40 6.96 3cysA12 ASP 123 HA -1.32 0.03 0.25 -0.75 4.63 2.83 3cysA12 ASP 123 HB2 -0.28 0.02 0.22 -0.04 2.71 2.64 3cysA12 ASP 123 HB3 -0.21 0.14 0.16 -0.04 2.70 2.76 3cysA12 GLY 124 H -0.24 0.17 -0.31 -0.55 8.43 7.49 3cysA12 GLY 124 HA2 -0.36 0.19 0.73 -0.51 4.01 4.05 3cysA12 GLY 124 HA3 -0.21 -0.00 0.31 -0.51 4.01 3.60 3cysA12 LYS 125 H -0.44 0.38 -0.30 -0.55 8.42 7.50 3cysA12 LYS 125 HA -0.24 0.01 0.44 -0.75 4.32 3.78 3cysA12 LYS 125 HB2 -0.21 -0.02 -0.58 -0.04 1.87 1.02 3cysA12 LYS 125 HB3 -0.11 -0.04 -0.08 -0.04 1.79 1.52 3cysA12 LYS 125 HG2 0.02 -0.10 0.05 -0.04 1.46 1.39 3cysA12 LYS 125 HG3 -0.08 0.16 0.24 -0.04 1.46 1.73 3cysA12 LYS 125 HD2 -0.06 0.03 0.00 -0.04 1.69 1.63 3cysA12 LYS 125 HD3 0.01 -0.08 0.00 -0.04 1.68 1.58 3cysA12 LYS 125 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 3cysA12 LYS 125 HE3 -0.03 -0.04 0.04 -0.04 2.99 2.92 3cysA12 HIS 126 H -0.05 0.65 0.12 -0.55 8.41 8.58 3cysA12 HIS 126 HA 0.15 0.12 0.66 -0.75 4.63 4.81 3cysA12 HIS 126 HB2 0.08 0.08 0.06 -0.04 3.26 3.44 3cysA12 HIS 126 HB3 0.15 0.01 0.05 -0.04 3.20 3.36 3cysA12 HIS 126 HD2 0.03 0.01 -0.53 -0.04 6.97 6.44 3cysA12 HIS 126 HE1 0.05 -0.01 0.04 -0.04 7.75 7.78 3cysA12 VAL 127 H 0.22 0.09 0.12 -0.55 8.24 8.13 3cysA12 VAL 127 HA 0.36 0.22 0.73 -0.75 4.13 4.68 3cysA12 VAL 127 HB 0.06 -0.02 0.09 -0.04 2.12 2.21 3cysA12 VAL 127 HG13 0.08 -0.00 -0.08 -0.04 0.97 0.92 3cysA12 VAL 127 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.85 3cysA12 VAL 128 H 0.24 0.26 0.22 -0.55 8.24 8.41 3cysA12 VAL 128 HA 0.22 0.26 0.94 -0.75 4.13 4.80 3cysA12 VAL 128 HB 0.10 -0.06 0.06 -0.04 2.12 2.18 3cysA12 VAL 128 HG13 -0.01 -0.04 -0.11 -0.04 0.97 0.78 3cysA12 VAL 128 HG23 -0.14 0.05 -0.34 -0.04 0.95 0.48 3cysA12 PHE 129 H 0.09 0.45 0.21 -0.55 8.34 8.54 3cysA12 PHE 129 HA 0.27 0.16 0.85 -0.75 4.62 5.15 3cysA12 PHE 129 HB2 0.10 0.02 0.13 -0.04 3.15 3.36 3cysA12 PHE 129 HB3 0.08 0.00 -0.31 -0.04 3.06 2.79 3cysA12 PHE 129 HD2 0.03 -0.05 -0.15 -0.04 7.28 7.06 3cysA12 PHE 129 HE2 -0.06 0.00 -0.19 -0.04 7.38 7.09 3cysA12 PHE 129 HZ -0.73 -0.04 -0.15 -0.04 7.32 6.36 3cysA12 GLY 130 H 0.00 0.31 0.26 -0.55 8.43 8.46 3cysA12 GLY 130 HA2 -0.74 0.09 0.42 -0.51 4.01 3.27 3cysA12 GLY 130 HA3 -0.51 0.09 0.55 -0.51 4.01 3.63 3cysA12 LYS 131 H -0.28 0.46 0.32 -0.55 8.42 8.36 3cysA12 LYS 131 HA -0.04 -0.01 0.83 -0.75 4.32 4.35 3cysA12 LYS 131 HB2 0.13 0.06 -0.14 -0.04 1.87 1.88 3cysA12 LYS 131 HB3 -0.07 -0.06 -0.00 -0.04 1.79 1.62 3cysA12 LYS 131 HG2 -0.02 0.16 0.05 -0.04 1.46 1.61 3cysA12 LYS 131 HG3 0.03 0.08 0.22 -0.04 1.46 1.75 3cysA12 LYS 131 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 3cysA12 LYS 131 HD3 0.15 -0.04 -0.02 -0.04 1.68 1.73 3cysA12 LYS 131 HE2 -0.01 -0.00 -0.17 -0.04 2.99 2.76 3cysA12 LYS 131 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 3cysA12 VAL 132 H -0.03 0.61 0.20 -0.55 8.24 8.47 3cysA12 VAL 132 HA -0.33 0.14 0.68 -0.75 4.13 3.86 3cysA12 VAL 132 HB -0.08 0.03 0.25 -0.04 2.12 2.29 3cysA12 VAL 132 HG13 -0.26 -0.01 -0.15 -0.04 0.97 0.51 3cysA12 VAL 132 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.80 3cysA12 LYS 133 H -0.29 0.67 0.31 -0.55 8.42 8.56 3cysA12 LYS 133 HA -0.08 0.15 0.90 -0.75 4.32 4.53 3cysA12 LYS 133 HB2 -0.09 -0.05 -0.00 -0.04 1.87 1.68 3cysA12 LYS 133 HB3 -0.09 -0.02 0.11 -0.04 1.79 1.75 3cysA12 LYS 133 HG2 -0.05 -0.00 -0.01 -0.04 1.46 1.36 3cysA12 LYS 133 HG3 -0.04 0.02 0.02 -0.04 1.46 1.42 3cysA12 LYS 133 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 3cysA12 LYS 133 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.61 3cysA12 LYS 133 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 3cysA12 LYS 133 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3cysA12 GLU 134 H -0.09 0.22 -0.13 -0.55 8.60 8.05 3cysA12 GLU 134 HA -0.07 -0.06 0.41 -0.75 4.29 3.82 3cysA12 GLU 134 HB2 -0.05 0.04 -0.32 -0.04 2.09 1.72 3cysA12 GLU 134 HB3 -0.06 0.10 0.17 -0.04 1.99 2.16 3cysA12 GLU 134 HG2 -0.04 -0.22 0.18 -0.04 2.34 2.21 3cysA12 GLU 134 HG3 -0.04 0.03 0.08 -0.04 2.34 2.38 3cysA12 GLY 135 H -0.06 0.10 0.23 -0.55 8.43 8.15 3cysA12 GLY 135 HA2 -0.06 0.11 0.44 -0.51 4.01 3.99 3cysA12 GLY 135 HA3 -0.11 0.28 0.97 -0.51 4.01 4.65 3cysA12 MET 136 H -0.06 0.11 0.01 -0.55 8.47 7.98 3cysA12 MET 136 HA -0.03 0.11 0.33 -0.75 4.52 4.18 3cysA12 MET 136 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.18 3cysA12 MET 136 HB3 -0.01 0.08 -0.01 -0.04 2.03 2.05 3cysA12 MET 136 HG2 -0.04 -0.01 0.01 -0.04 2.63 2.54 3cysA12 MET 136 HG3 -0.05 0.03 0.01 -0.04 2.56 2.51 3cysA12 MET 136 HE3 0.02 -0.01 0.05 -0.04 2.10 2.12 3cysA12 ASN 137 H -0.03 0.03 -0.33 -0.55 8.53 7.65 3cysA12 ASN 137 HA -0.02 0.13 0.34 -0.75 4.76 4.47 3cysA12 ASN 137 HB2 -0.02 -0.01 0.03 -0.04 2.88 2.83 3cysA12 ASN 137 HB3 -0.01 0.11 -0.02 -0.04 2.79 2.83 3cysA12 ASN 137 HD21 -0.02 -0.10 0.06 -0.04 7.03 6.93 3cysA12 ASN 137 HD22 -0.02 0.07 0.04 -0.04 7.74 7.79 3cysA12 ILE 138 H -0.02 0.26 -0.27 -0.55 8.25 7.67 3cysA12 ILE 138 HA -0.00 0.14 0.42 -0.75 4.18 3.98 3cysA12 ILE 138 HB -0.04 0.19 0.00 -0.04 1.89 2.00 3cysA12 ILE 138 HG12 -0.03 -0.12 -0.36 -0.04 1.49 0.95 3cysA12 ILE 138 HG13 -0.01 0.11 -0.29 -0.04 1.21 0.98 3cysA12 ILE 138 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.61 3cysA12 ILE 138 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 3cysA12 VAL 139 H -0.00 0.29 -0.24 -0.55 8.24 7.74 3cysA12 VAL 139 HA 0.06 0.07 0.52 -0.75 4.13 4.03 3cysA12 VAL 139 HB 0.03 0.09 0.13 -0.04 2.12 2.33 3cysA12 VAL 139 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 3cysA12 VAL 139 HG23 0.10 0.03 -0.09 -0.04 0.95 0.95 3cysA12 GLU 140 H -0.00 0.51 -0.20 -0.55 8.60 8.36 3cysA12 GLU 140 HA -0.01 0.01 0.40 -0.75 4.29 3.93 3cysA12 GLU 140 HB2 -0.01 0.06 0.17 -0.04 2.09 2.27 3cysA12 GLU 140 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.94 3cysA12 GLU 140 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 3cysA12 GLU 140 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 3cysA12 ALA 141 H -0.03 0.27 -0.43 -0.55 8.40 7.66 3cysA12 ALA 141 HA -0.22 0.11 0.59 -0.75 4.34 4.07 3cysA12 ALA 141 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 3cysA12 MET 142 H 0.00 0.33 -0.27 -0.55 8.47 7.99 3cysA12 MET 142 HA 0.27 0.05 0.32 -0.75 4.52 4.41 3cysA12 MET 142 HB2 0.13 0.03 0.10 -0.04 2.15 2.37 3cysA12 MET 142 HB3 0.09 0.11 0.17 -0.04 2.03 2.36 3cysA12 MET 142 HG2 0.15 -0.02 -0.26 -0.04 2.63 2.46 3cysA12 MET 142 HG3 0.22 -0.05 -0.05 -0.04 2.56 2.65 3cysA12 MET 142 HE3 0.21 -0.01 -0.14 -0.04 2.10 2.12 3cysA12 GLU 143 H -0.01 0.61 -0.15 -0.55 8.60 8.50 3cysA12 GLU 143 HA 0.06 -0.00 0.18 -0.75 4.29 3.77 3cysA12 GLU 143 HB2 0.04 -0.08 -0.04 -0.04 2.09 1.98 3cysA12 GLU 143 HB3 0.04 0.03 0.01 -0.04 1.99 2.04 3cysA12 GLU 143 HG2 0.01 -0.07 0.01 -0.04 2.34 2.24 3cysA12 GLU 143 HG3 -0.05 0.24 -0.07 -0.04 2.34 2.43 3cysA12 ARG 144 H -0.23 0.23 -0.82 -0.55 8.46 7.09 3cysA12 ARG 144 HA -0.10 0.03 0.29 -0.75 4.34 3.82 3cysA12 ARG 144 HB2 -0.28 0.16 0.17 -0.04 1.90 1.91 3cysA12 ARG 144 HB3 -0.70 0.09 0.02 -0.04 1.80 1.17 3cysA12 ARG 144 HG2 -0.17 -0.03 0.02 -0.04 1.67 1.44 3cysA12 ARG 144 HG3 -0.11 0.01 0.09 -0.04 1.67 1.62 3cysA12 ARG 144 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.11 3cysA12 ARG 144 HD3 -0.07 -0.02 0.02 -0.04 3.22 3.11 3cysA12 PHE 145 H -0.18 0.35 -0.40 -0.55 8.34 7.55 3cysA12 PHE 145 HA 0.04 0.14 0.56 -0.75 4.62 4.61 3cysA12 PHE 145 HB2 0.05 0.13 0.03 -0.04 3.15 3.32 3cysA12 PHE 145 HB3 0.05 -0.23 0.11 -0.04 3.06 2.94 3cysA12 PHE 145 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.26 3cysA12 PHE 145 HE2 0.03 -0.06 -0.10 -0.04 7.38 7.20 3cysA12 PHE 145 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 3cysA12 GLY 146 H 0.09 0.27 -0.60 -0.55 8.43 7.64 3cysA12 GLY 146 HA2 0.12 -0.01 0.32 -0.51 4.01 3.93 3cysA12 GLY 146 HA3 0.09 -0.02 0.15 -0.51 4.01 3.72 3cysA12 SER 147 H 0.07 0.04 0.02 -0.55 8.46 8.04 3cysA12 SER 147 HA 0.05 0.23 0.66 -0.75 4.49 4.68 3cysA12 SER 147 HB2 0.06 0.21 -0.01 -0.04 3.95 4.17 3cysA12 SER 147 HB3 0.06 -0.17 0.18 -0.04 3.93 3.96 3cysA12 ARG 148 H 0.05 -0.12 0.28 -0.55 8.46 8.12 3cysA12 ARG 148 HA 0.06 0.12 0.49 -0.75 4.34 4.25 3cysA12 ARG 148 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 3cysA12 ARG 148 HB3 0.03 0.29 0.12 -0.04 1.80 2.21 3cysA12 ARG 148 HG2 0.03 -0.17 -0.13 -0.04 1.67 1.36 3cysA12 ARG 148 HG3 0.03 0.03 -0.10 -0.04 1.67 1.59 3cysA12 ARG 148 HD2 0.02 0.07 -0.08 -0.04 3.22 3.19 3cysA12 ARG 148 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 3cysA12 ASN 149 H 0.04 0.11 0.22 -0.55 8.53 8.36 3cysA12 ASN 149 HA 0.03 0.14 0.47 -0.75 4.76 4.65 3cysA12 ASN 149 HB2 0.04 0.07 0.05 -0.04 2.88 3.01 3cysA12 ASN 149 HB3 0.03 0.04 0.14 -0.04 2.79 2.96 3cysA12 ASN 149 HD21 0.05 0.04 -0.00 -0.04 7.03 7.07 3cysA12 ASN 149 HD22 0.05 0.10 -0.00 -0.04 7.74 7.86 3cysA12 GLY 150 H 0.05 -0.20 -0.15 -0.55 8.43 7.58 3cysA12 GLY 150 HA2 0.04 0.19 0.25 -0.51 4.01 3.98 3cysA12 GLY 150 HA3 0.02 0.24 0.76 -0.51 4.01 4.52 3cysA12 LYS 151 H 0.06 -0.02 0.13 -0.55 8.42 8.03 3cysA12 LYS 151 HA 0.11 0.13 0.84 -0.75 4.32 4.64 3cysA12 LYS 151 HB2 0.11 0.04 -0.19 -0.04 1.87 1.79 3cysA12 LYS 151 HB3 0.08 -0.03 -0.01 -0.04 1.79 1.80 3cysA12 LYS 151 HG2 0.11 0.29 -0.02 -0.04 1.46 1.80 3cysA12 LYS 151 HG3 0.21 -0.06 0.10 -0.04 1.46 1.68 3cysA12 LYS 151 HD2 0.12 -0.00 -0.00 -0.04 1.69 1.76 3cysA12 LYS 151 HD3 0.13 -0.03 -0.04 -0.04 1.68 1.70 3cysA12 LYS 151 HE2 0.07 -0.07 -0.05 -0.04 2.99 2.89 3cysA12 LYS 151 HE3 0.06 0.13 -0.04 -0.04 2.99 3.11 3cysA12 THR 152 H 0.13 0.10 0.11 -0.55 8.28 8.07 3cysA12 THR 152 HA 0.12 0.27 0.59 -0.75 4.39 4.61 3cysA12 THR 152 HB 0.13 -0.11 -0.07 -0.04 4.32 4.22 3cysA12 THR 152 HG23 0.15 -0.02 -0.18 -0.04 1.22 1.13 3cysA12 SER 153 H 0.13 0.72 0.34 -0.55 8.46 9.09 3cysA12 SER 153 HA 0.06 0.11 0.71 -0.75 4.49 4.62 3cysA12 SER 153 HB2 0.08 0.01 0.14 -0.04 3.95 4.14 3cysA12 SER 153 HB3 0.12 0.06 0.20 -0.04 3.93 4.27 3cysA12 LYS 154 H 0.03 -0.05 -0.22 -0.55 8.42 7.63 3cysA12 LYS 154 HA -0.04 0.26 0.78 -0.75 4.32 4.56 3cysA12 LYS 154 HB2 -0.28 -0.04 0.01 -0.04 1.87 1.52 3cysA12 LYS 154 HB3 -0.17 0.02 0.11 -0.04 1.79 1.70 3cysA12 LYS 154 HG2 -0.09 0.17 -0.32 -0.04 1.46 1.17 3cysA12 LYS 154 HG3 -0.16 -0.07 -0.19 -0.04 1.46 0.99 3cysA12 LYS 154 HD2 -0.91 -0.02 -0.05 -0.04 1.69 0.68 3cysA12 LYS 154 HD3 -0.26 0.05 -0.03 -0.04 1.68 1.39 3cysA12 LYS 154 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 3cysA12 LYS 154 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3cysA12 LYS 155 H -0.09 0.22 0.05 -0.55 8.42 8.05 3cysA12 LYS 155 HA 0.03 0.18 0.96 -0.75 4.32 4.75 3cysA12 LYS 155 HB2 -0.02 0.01 -0.10 -0.04 1.87 1.71 3cysA12 LYS 155 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.72 3cysA12 LYS 155 HG2 0.00 0.09 0.05 -0.04 1.46 1.56 3cysA12 LYS 155 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.37 3cysA12 LYS 155 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 3cysA12 LYS 155 HD3 0.05 -0.02 0.19 -0.04 1.68 1.87 3cysA12 LYS 155 HE2 -0.02 0.06 0.10 -0.04 2.99 3.08 3cysA12 LYS 155 HE3 -0.06 -0.01 0.05 -0.04 2.99 2.93 3cysA12 ILE 156 H 0.09 0.20 0.16 -0.55 8.25 8.15 3cysA12 ILE 156 HA 0.06 0.11 0.86 -0.75 4.18 4.46 3cysA12 ILE 156 HB 0.14 0.05 0.00 -0.04 1.89 2.03 3cysA12 ILE 156 HG12 0.12 -0.04 -0.07 -0.04 1.49 1.45 3cysA12 ILE 156 HG13 0.16 0.03 -0.08 -0.04 1.21 1.27 3cysA12 ILE 156 HG23 0.16 -0.00 -0.09 -0.04 0.93 0.95 3cysA12 ILE 156 HD13 0.15 0.02 -0.15 -0.04 0.88 0.85 3cysA12 THR 157 H 0.09 0.36 0.24 -0.55 8.28 8.42 3cysA12 THR 157 HA 0.06 -0.06 0.43 -0.75 4.39 4.06 3cysA12 THR 157 HB 0.04 0.04 -0.10 -0.04 4.32 4.26 3cysA12 THR 157 HG23 0.01 -0.04 0.04 -0.04 1.22 1.19 3cysA12 ILE 158 H 0.05 0.11 -0.22 -0.55 8.25 7.65 3cysA12 ILE 158 HA 0.34 0.13 0.80 -0.75 4.18 4.69 3cysA12 ILE 158 HB -0.04 -0.08 -0.02 -0.04 1.89 1.71 3cysA12 ILE 158 HG12 0.16 0.00 -0.13 -0.04 1.49 1.48 3cysA12 ILE 158 HG13 -0.12 -0.01 -0.11 -0.04 1.21 0.92 3cysA12 ILE 158 HG23 0.09 0.04 -0.20 -0.04 0.93 0.82 3cysA12 ILE 158 HD13 -1.24 0.01 0.01 -0.04 0.88 -0.38 3cysA12 ALA 159 H 0.20 0.28 0.19 -0.55 8.40 8.53 3cysA12 ALA 159 HA 0.09 0.03 0.39 -0.75 4.34 4.10 3cysA12 ALA 159 HB3 0.11 -0.01 -0.00 -0.04 1.41 1.46 3cysA12 ASP 160 H 0.22 0.24 0.20 -0.55 8.40 8.52 3cysA12 ASP 160 HA 0.12 0.25 0.59 -0.75 4.63 4.84 3cysA12 ASP 160 HB2 0.18 -0.12 -0.09 -0.04 2.71 2.64 3cysA12 ASP 160 HB3 0.15 0.05 0.12 -0.04 2.70 2.98 3cysA12 CYS 161 H 0.03 0.42 0.28 -0.55 8.50 8.68 3cysA12 CYS 161 HA -0.41 0.00 0.61 -0.75 4.58 4.03 3cysA12 CYS 161 HB2 -0.34 0.04 0.29 -0.04 2.97 2.92 3cysA12 CYS 161 HB3 0.13 -0.07 0.14 -0.04 2.97 3.13 3cysA12 GLY 162 H -1.23 0.51 0.36 -0.55 8.43 7.52 3cysA12 GLY 162 HA2 -0.29 0.07 0.25 -0.51 4.01 3.53 3cysA12 GLY 162 HA3 -0.19 0.12 0.62 -0.51 4.01 4.05 3cysA12 GLN 163 H 0.01 0.21 0.22 -0.55 8.47 8.36 3cysA12 GLN 163 HA -0.01 0.16 1.06 -0.75 4.36 4.81 3cysA12 GLN 163 HB2 -0.09 0.02 0.02 -0.04 2.15 2.06 3cysA12 GLN 163 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 3cysA12 GLN 163 HG2 0.01 -0.08 -0.46 -0.04 2.40 1.82 3cysA12 GLN 163 HG3 -0.02 0.19 -0.08 -0.04 2.39 2.44 3cysA12 GLN 163 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 3cysA12 GLN 163 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.59 3cysA12 LEU 164 H 0.11 0.70 0.31 -0.55 8.37 8.93 3cysA12 LEU 164 HA 0.08 0.08 0.59 -0.75 4.35 4.35 3cysA12 LEU 164 HB2 0.06 0.05 0.16 -0.04 1.64 1.87 3cysA12 LEU 164 HB3 0.02 -0.00 0.10 -0.04 1.64 1.72 3cysA12 LEU 164 HG 0.32 -0.06 -0.23 -0.04 1.64 1.63 3cysA12 LEU 164 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 3cysA12 LEU 164 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.63 3cysA12 GLU 165 H 0.05 0.49 -0.05 -0.55 8.60 8.54 3cysA12 GLU 165 HA 0.01 0.13 0.33 -0.75 4.29 4.00 3cysA12 GLU 165 HB2 0.00 0.01 0.04 -0.04 2.09 2.11 3cysA12 GLU 165 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 3cysA12 GLU 165 HG2 0.02 0.03 0.07 -0.04 2.34 2.41 3cysA12 GLU 165 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39