============================================================================= 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 20 1.000 4.642 3.124 3.716 -99.200 -91.000 PHE 33 1.000 -1.688 -11.679 1.325 -99.200 -91.000 TRP 42 1.040 11.564 -5.638 -0.847 -99.200 -91.000 TRP6 42 1.020 12.108 -4.746 -2.962 -99.200 -91.000 TYR 47 0.840 -3.292 -7.520 -6.042 -99.200 -91.000 PHE 50 1.000 3.375 -3.012 4.982 -99.200 -91.000 HIS 59 0.900 2.806 -9.458 -5.616 -99.200 -91.000 HIS 65 0.900 1.052 -6.172 -16.186 -99.200 -91.000 PHE 68 1.000 5.370 0.760 -9.302 -99.200 -91.000 TRP 78 1.040 6.345 4.582 -1.650 -99.200 -91.000 TRP6 78 1.020 4.681 2.971 -1.200 -99.200 -91.000 TRP 80 1.040 0.392 13.805 -1.472 -99.200 -91.000 TRP6 80 1.020 0.452 13.444 0.859 -99.200 -91.000 PHE 81 1.000 -5.292 6.605 -6.143 -99.200 -91.000 PHE 97 1.000 -11.872 -8.567 -2.306 -99.200 -91.000 PHE 98 1.000 -6.266 -12.727 -3.224 -99.200 -91.000 HIS 99 0.900 -11.666 -19.258 2.207 -99.200 -91.000 HIS 101 0.900 -15.160 -13.511 -6.435 -99.200 -91.000 TYR 112 0.840 -0.558 -11.923 -5.797 -99.200 -91.000 TYR 120 0.840 -7.047 -5.873 -1.752 -99.200 -91.000 HIS 135 0.900 -9.913 16.366 6.137 -99.200 -91.000 TRP 140 1.040 -6.323 10.270 8.151 -99.200 -91.000 TRP6 140 1.020 -4.364 9.587 7.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crwA12 GLY 1 HA2 -0.01 -0.00 0.14 -0.51 4.01 3.63 2crwA12 GLY 1 HA3 -0.01 -0.10 0.18 -0.51 4.01 3.57 2crwA12 SER 2 H -0.01 0.03 0.03 -0.55 8.46 7.97 2crwA12 SER 2 HA -0.00 0.24 0.92 -0.75 4.49 4.89 2crwA12 SER 2 HB2 -0.00 -0.00 -0.00 -0.04 3.95 3.90 2crwA12 SER 2 HB3 -0.00 0.05 -0.08 -0.04 3.93 3.86 2crwA12 SER 3 H -0.00 0.09 0.10 -0.55 8.46 8.10 2crwA12 SER 3 HA 0.01 0.18 0.90 -0.75 4.49 4.82 2crwA12 SER 3 HB2 0.02 0.02 0.08 -0.04 3.95 4.02 2crwA12 SER 3 HB3 0.02 0.07 -0.08 -0.04 3.93 3.90 2crwA12 GLY 4 H 0.01 0.19 0.08 -0.55 8.43 8.16 2crwA12 GLY 4 HA2 0.00 0.18 0.51 -0.51 4.01 4.19 2crwA12 GLY 4 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 2crwA12 SER 5 H 0.01 0.03 0.09 -0.55 8.46 8.05 2crwA12 SER 5 HA 0.02 0.24 0.82 -0.75 4.49 4.82 2crwA12 SER 5 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 2crwA12 SER 5 HB3 0.01 0.03 0.00 -0.04 3.93 3.93 2crwA12 SER 6 H 0.02 0.06 0.13 -0.55 8.46 8.12 2crwA12 SER 6 HA 0.04 0.15 0.79 -0.75 4.49 4.71 2crwA12 SER 6 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 2crwA12 SER 6 HB3 0.02 0.06 0.00 -0.04 3.93 3.97 2crwA12 GLY 7 H 0.05 0.17 0.05 -0.55 8.43 8.15 2crwA12 GLY 7 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 2crwA12 GLY 7 HA3 0.03 0.22 0.86 -0.51 4.01 4.61 2crwA12 MET 8 H 0.05 0.16 -0.47 -0.55 8.47 7.67 2crwA12 MET 8 HA 0.03 0.01 0.33 -0.75 4.52 4.14 2crwA12 MET 8 HB2 0.05 0.21 -0.02 -0.04 2.15 2.34 2crwA12 MET 8 HB3 0.13 -0.04 -0.12 -0.04 2.03 1.96 2crwA12 MET 8 HG2 0.14 0.06 -0.13 -0.04 2.63 2.67 2crwA12 MET 8 HG3 -0.05 -0.06 0.07 -0.04 2.56 2.47 2crwA12 MET 8 HE3 0.22 -0.02 -0.05 -0.04 2.10 2.21 2crwA12 GLY 9 H 0.13 -0.11 -0.49 -0.55 8.43 7.41 2crwA12 GLY 9 HA2 0.14 -0.13 0.34 -0.51 4.01 3.84 2crwA12 GLY 9 HA3 0.20 0.19 0.45 -0.51 4.01 4.34 2crwA12 ASP 10 H 0.10 0.04 0.11 -0.55 8.40 8.11 2crwA12 ASP 10 HA -0.03 0.08 0.57 -0.75 4.63 4.50 2crwA12 ASP 10 HB2 -0.08 0.16 -0.03 -0.04 2.71 2.72 2crwA12 ASP 10 HB3 0.01 -0.02 0.08 -0.04 2.70 2.74 2crwA12 PRO 11 HA -0.66 0.06 0.44 -0.51 4.44 3.77 2crwA12 PRO 11 HB2 -0.77 0.02 -0.09 -0.04 2.28 1.39 2crwA12 PRO 11 HB3 -2.85 0.09 0.02 -0.04 2.02 -0.76 2crwA12 PRO 11 HG2 -0.42 0.06 -0.17 -0.04 2.03 1.46 2crwA12 PRO 11 HG3 -0.83 -0.04 -0.21 -0.04 2.03 0.91 2crwA12 PRO 11 HD2 -0.38 0.17 0.19 -0.04 3.68 3.62 2crwA12 PRO 11 HD3 -1.62 0.12 0.23 -0.04 3.65 2.33 2crwA12 SER 12 H -0.13 0.13 0.22 -0.55 8.46 8.13 2crwA12 SER 12 HA -0.07 0.20 0.47 -0.75 4.49 4.34 2crwA12 SER 12 HB2 -0.02 -0.10 0.11 -0.04 3.95 3.89 2crwA12 SER 12 HB3 -0.02 -0.06 0.17 -0.04 3.93 3.98 2crwA12 LYS 13 H -0.04 0.18 0.18 -0.55 8.42 8.18 2crwA12 LYS 13 HA -0.06 0.14 0.37 -0.75 4.32 4.02 2crwA12 LYS 13 HB2 -0.02 0.07 0.19 -0.04 1.87 2.07 2crwA12 LYS 13 HB3 -0.02 -0.13 0.18 -0.04 1.79 1.78 2crwA12 LYS 13 HG2 -0.03 -0.02 -0.23 -0.04 1.46 1.15 2crwA12 LYS 13 HG3 -0.03 0.11 0.01 -0.04 1.46 1.51 2crwA12 LYS 13 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 2crwA12 LYS 13 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 2crwA12 LYS 13 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.85 2crwA12 LYS 13 HE3 -0.03 0.10 -0.00 -0.04 2.99 3.02 2crwA12 GLN 14 H -0.03 0.08 -0.11 -0.55 8.47 7.87 2crwA12 GLN 14 HA -0.02 0.09 0.34 -0.75 4.36 4.01 2crwA12 GLN 14 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.21 2crwA12 GLN 14 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.00 2crwA12 GLN 14 HG2 -0.01 0.05 -0.06 -0.04 2.40 2.34 2crwA12 GLN 14 HG3 -0.02 0.03 0.05 -0.04 2.39 2.42 2crwA12 GLN 14 HE21 -0.01 0.08 0.04 -0.04 6.97 7.03 2crwA12 GLN 14 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.65 2crwA12 ASP 15 H -0.04 0.05 -0.21 -0.55 8.40 7.65 2crwA12 ASP 15 HA 0.00 0.04 0.36 -0.75 4.63 4.29 2crwA12 ASP 15 HB2 -0.20 0.07 0.05 -0.04 2.71 2.59 2crwA12 ASP 15 HB3 0.01 0.06 -0.00 -0.04 2.70 2.73 2crwA12 ILE 16 H -0.17 0.63 -0.21 -0.55 8.25 7.95 2crwA12 ILE 16 HA -0.33 -0.04 0.29 -0.75 4.18 3.34 2crwA12 ILE 16 HB -0.13 0.17 0.07 -0.04 1.89 1.95 2crwA12 ILE 16 HG12 -0.26 -0.12 -0.13 -0.04 1.49 0.93 2crwA12 ILE 16 HG13 -0.23 0.18 -0.27 -0.04 1.21 0.85 2crwA12 ILE 16 HG23 -0.44 -0.02 -0.03 -0.04 0.93 0.41 2crwA12 ILE 16 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.61 2crwA12 LEU 17 H -0.06 0.58 -0.38 -0.55 8.37 7.97 2crwA12 LEU 17 HA 0.10 0.01 0.52 -0.75 4.35 4.23 2crwA12 LEU 17 HB2 -0.01 0.20 0.19 -0.04 1.64 1.98 2crwA12 LEU 17 HB3 0.01 -0.08 0.03 -0.04 1.64 1.55 2crwA12 LEU 17 HG -0.02 0.21 -0.08 -0.04 1.64 1.70 2crwA12 LEU 17 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.76 2crwA12 LEU 17 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2crwA12 THR 18 H -0.03 0.57 0.06 -0.55 8.28 8.32 2crwA12 THR 18 HA -0.02 0.02 0.43 -0.75 4.39 4.06 2crwA12 THR 18 HB -0.03 0.12 0.18 -0.04 4.32 4.54 2crwA12 THR 18 HG23 -0.12 -0.00 -0.13 -0.04 1.22 0.92 2crwA12 ILE 19 H -0.07 0.46 -0.30 -0.55 8.25 7.80 2crwA12 ILE 19 HA 0.13 0.10 0.51 -0.75 4.18 4.17 2crwA12 ILE 19 HB -0.29 0.08 0.02 -0.04 1.89 1.66 2crwA12 ILE 19 HG12 0.47 0.01 -0.08 -0.04 1.49 1.84 2crwA12 ILE 19 HG13 0.14 -0.01 -0.11 -0.04 1.21 1.19 2crwA12 ILE 19 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 2crwA12 ILE 19 HD13 0.19 -0.02 -0.18 -0.04 0.88 0.83 2crwA12 PHE 20 H -0.04 0.31 -0.26 -0.55 8.34 7.79 2crwA12 PHE 20 HA 0.05 0.09 0.58 -0.75 4.62 4.59 2crwA12 PHE 20 HB2 -0.09 0.13 0.22 -0.04 3.15 3.36 2crwA12 PHE 20 HB3 -0.00 -0.08 -0.01 -0.04 3.06 2.92 2crwA12 PHE 20 HD2 -0.13 0.00 -0.04 -0.04 7.28 7.08 2crwA12 PHE 20 HE2 -0.78 0.00 -0.05 -0.04 7.38 6.50 2crwA12 PHE 20 HZ -2.51 -0.03 -0.11 -0.04 7.32 4.63 2crwA12 LYS 21 H 0.11 0.72 -0.03 -0.55 8.42 8.67 2crwA12 LYS 21 HA 0.06 -0.03 0.35 -0.75 4.32 3.94 2crwA12 LYS 21 HB2 0.02 -0.06 0.06 -0.04 1.87 1.85 2crwA12 LYS 21 HB3 0.03 0.24 0.15 -0.04 1.79 2.17 2crwA12 LYS 21 HG2 0.02 0.30 0.04 -0.04 1.46 1.77 2crwA12 LYS 21 HG3 0.02 -0.02 -0.46 -0.04 1.46 0.96 2crwA12 LYS 21 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.55 2crwA12 LYS 21 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 2crwA12 LYS 21 HE2 -0.05 0.08 -0.02 -0.04 2.99 2.95 2crwA12 LYS 21 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 2crwA12 ARG 22 H 0.09 0.24 -0.64 -0.55 8.46 7.60 2crwA12 ARG 22 HA 0.07 0.05 0.43 -0.75 4.34 4.14 2crwA12 ARG 22 HB2 0.15 0.14 0.02 -0.04 1.90 2.17 2crwA12 ARG 22 HB3 0.16 -0.01 -0.04 -0.04 1.80 1.87 2crwA12 ARG 22 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.62 2crwA12 ARG 22 HG3 0.09 0.02 0.01 -0.04 1.67 1.75 2crwA12 ARG 22 HD2 0.07 -0.02 0.06 -0.04 3.22 3.30 2crwA12 ARG 22 HD3 0.04 -0.02 0.00 -0.04 3.22 3.21 2crwA12 LEU 23 H 0.17 0.24 -0.39 -0.55 8.37 7.84 2crwA12 LEU 23 HA 0.15 0.09 0.61 -0.75 4.35 4.45 2crwA12 LEU 23 HB2 0.39 0.06 0.23 -0.04 1.64 2.28 2crwA12 LEU 23 HB3 0.45 -0.07 -0.03 -0.04 1.64 1.96 2crwA12 LEU 23 HG 0.23 0.02 -0.04 -0.04 1.64 1.80 2crwA12 LEU 23 HD13 0.15 -0.03 -0.01 -0.04 0.93 1.00 2crwA12 LEU 23 HD23 0.31 -0.05 -0.21 -0.04 0.89 0.90 2crwA12 ARG 24 H 0.12 0.72 0.09 -0.55 8.46 8.84 2crwA12 ARG 24 HA -0.25 -0.02 0.17 -0.75 4.34 3.49 2crwA12 ARG 24 HB2 0.01 0.06 0.05 -0.04 1.90 1.97 2crwA12 ARG 24 HB3 -0.07 -0.02 -0.10 -0.04 1.80 1.58 2crwA12 ARG 24 HG2 -0.09 -0.06 -0.06 -0.04 1.67 1.42 2crwA12 ARG 24 HG3 -0.25 0.01 -0.06 -0.04 1.67 1.33 2crwA12 ARG 24 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.04 2crwA12 ARG 24 HD3 0.17 0.17 0.01 -0.04 3.22 3.53 2crwA12 SER 25 H 0.02 0.33 -0.38 -0.55 8.46 7.88 2crwA12 SER 25 HA -0.01 -0.05 0.27 -0.75 4.49 3.95 2crwA12 SER 25 HB2 0.02 0.23 0.11 -0.04 3.95 4.27 2crwA12 SER 25 HB3 0.03 0.04 -0.02 -0.04 3.93 3.94 2crwA12 VAL 26 H 0.03 0.31 -0.38 -0.55 8.24 7.65 2crwA12 VAL 26 HA 0.02 0.05 0.44 -0.75 4.13 3.89 2crwA12 VAL 26 HB 0.04 -0.10 0.22 -0.04 2.12 2.24 2crwA12 VAL 26 HG13 0.06 -0.04 0.08 -0.04 0.97 1.03 2crwA12 VAL 26 HG23 0.07 0.07 0.18 -0.04 0.95 1.23 2crwA12 PRO 27 HA -0.01 0.14 0.46 -0.51 4.44 4.52 2crwA12 PRO 27 HB2 0.01 0.01 0.13 -0.04 2.28 2.38 2crwA12 PRO 27 HB3 0.00 0.06 0.17 -0.04 2.02 2.21 2crwA12 PRO 27 HG2 0.02 -0.00 0.03 -0.04 2.03 2.04 2crwA12 PRO 27 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2crwA12 PRO 27 HD2 0.03 0.04 0.26 -0.04 3.68 3.97 2crwA12 PRO 27 HD3 0.01 0.23 0.25 -0.04 3.65 4.11 2crwA12 THR 28 H 0.02 0.01 -0.76 -0.55 8.28 7.00 2crwA12 THR 28 HA 0.04 0.28 0.89 -0.75 4.39 4.85 2crwA12 THR 28 HB 0.11 -0.11 0.14 -0.04 4.32 4.43 2crwA12 THR 28 HG23 0.06 0.01 -0.11 -0.04 1.22 1.13 2crwA12 ASN 29 H -0.01 0.29 -0.01 -0.55 8.53 8.25 2crwA12 ASN 29 HA 0.07 0.06 0.88 -0.75 4.76 5.02 2crwA12 ASN 29 HB2 -0.05 0.42 0.07 -0.04 2.88 3.29 2crwA12 ASN 29 HB3 -0.27 -0.05 -0.10 -0.04 2.79 2.34 2crwA12 ASN 29 HD21 0.18 0.14 0.12 -0.04 7.03 7.42 2crwA12 ASN 29 HD22 0.20 0.06 0.09 -0.04 7.74 8.04 2crwA12 LYS 30 H -0.13 0.36 0.04 -0.55 8.42 8.14 2crwA12 LYS 30 HA -0.34 0.04 0.50 -0.75 4.32 3.76 2crwA12 LYS 30 HB2 -0.10 -0.20 0.18 -0.04 1.87 1.71 2crwA12 LYS 30 HB3 -0.13 0.46 0.14 -0.04 1.79 2.22 2crwA12 LYS 30 HG2 -0.06 0.02 0.08 -0.04 1.46 1.47 2crwA12 LYS 30 HG3 -0.05 -0.07 -0.22 -0.04 1.46 1.08 2crwA12 LYS 30 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 2crwA12 LYS 30 HD3 -0.04 -0.13 -0.00 -0.04 1.68 1.47 2crwA12 LYS 30 HE2 -0.05 -0.12 -0.09 -0.04 2.99 2.69 2crwA12 LYS 30 HE3 -0.04 0.32 -0.48 -0.04 2.99 2.75 2crwA12 VAL 31 H -0.08 0.10 -1.11 -0.55 8.24 6.59 2crwA12 VAL 31 HA -0.01 0.31 0.49 -0.75 4.13 4.18 2crwA12 VAL 31 HB 0.01 -0.03 -0.21 -0.04 2.12 1.85 2crwA12 VAL 31 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 2crwA12 VAL 31 HG23 0.01 0.03 -0.17 -0.04 0.95 0.78 2crwA12 CYS 32 H 0.06 0.61 -0.18 -0.55 8.50 8.45 2crwA12 CYS 32 HA 0.20 0.15 0.06 -0.75 4.58 4.23 2crwA12 CYS 32 HB2 0.11 0.11 -0.06 -0.04 2.97 3.09 2crwA12 CYS 32 HB3 0.07 -0.44 0.25 -0.04 2.97 2.80 2crwA12 PHE 33 H 0.33 0.41 0.33 -0.55 8.34 8.85 2crwA12 PHE 33 HA 0.07 0.15 0.36 -0.75 4.62 4.44 2crwA12 PHE 33 HB2 0.11 -0.04 0.26 -0.04 3.15 3.44 2crwA12 PHE 33 HB3 0.10 0.01 0.23 -0.04 3.06 3.35 2crwA12 PHE 33 HD2 0.08 -0.08 -0.22 -0.04 7.28 7.02 2crwA12 PHE 33 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.19 2crwA12 PHE 33 HZ -0.23 0.04 -0.12 -0.04 7.32 6.96 2crwA12 ASP 34 H 0.25 -0.10 -0.53 -0.55 8.40 7.48 2crwA12 ASP 34 HA 0.04 0.18 0.46 -0.75 4.63 4.55 2crwA12 ASP 34 HB2 0.21 -0.04 0.09 -0.04 2.71 2.93 2crwA12 ASP 34 HB3 0.08 -0.24 0.15 -0.04 2.70 2.64 2crwA12 CYS 35 H 0.04 -0.19 0.05 -0.55 8.50 7.84 2crwA12 CYS 35 HA -0.04 0.26 0.79 -0.75 4.58 4.83 2crwA12 CYS 35 HB2 -0.01 0.09 0.01 -0.04 2.97 3.01 2crwA12 CYS 35 HB3 -0.01 -0.01 0.05 -0.04 2.97 2.97 2crwA12 GLY 36 H 0.03 -0.29 0.15 -0.55 8.43 7.77 2crwA12 GLY 36 HA2 0.01 0.19 -0.08 -0.51 4.01 3.62 2crwA12 GLY 36 HA3 -0.01 0.25 0.80 -0.51 4.01 4.54 2crwA12 ALA 37 H 0.03 -0.20 0.11 -0.55 8.40 7.80 2crwA12 ALA 37 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2crwA12 ALA 37 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2crwA12 LYS 38 H 0.01 0.05 0.22 -0.55 8.42 8.14 2crwA12 LYS 38 HA -0.02 0.37 0.64 -0.75 4.32 4.57 2crwA12 LYS 38 HB2 -0.00 -0.09 0.16 -0.04 1.87 1.89 2crwA12 LYS 38 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 2crwA12 LYS 38 HG2 -0.02 0.07 0.06 -0.04 1.46 1.53 2crwA12 LYS 38 HG3 -0.01 0.05 0.10 -0.04 1.46 1.56 2crwA12 LYS 38 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.65 2crwA12 LYS 38 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 2crwA12 LYS 38 HE2 -0.00 0.04 0.03 -0.04 2.99 3.01 2crwA12 LYS 38 HE3 -0.00 -0.08 0.07 -0.04 2.99 2.94 2crwA12 ASN 39 H -0.05 0.53 0.29 -0.55 8.53 8.75 2crwA12 ASN 39 HA -0.06 0.05 0.32 -0.75 4.76 4.32 2crwA12 ASN 39 HB2 -0.00 0.18 0.06 -0.04 2.88 3.08 2crwA12 ASN 39 HB3 -0.02 -0.09 0.20 -0.04 2.79 2.84 2crwA12 ASN 39 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 2crwA12 ASN 39 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.66 2crwA12 PRO 40 HA 0.14 -0.12 0.33 -0.51 4.44 4.28 2crwA12 PRO 40 HB2 0.30 0.14 0.05 -0.04 2.28 2.73 2crwA12 PRO 40 HB3 0.14 -0.20 -0.17 -0.04 2.02 1.75 2crwA12 PRO 40 HG2 -0.08 0.14 -0.04 -0.04 2.03 2.01 2crwA12 PRO 40 HG3 0.01 -0.09 -0.54 -0.04 2.03 1.37 2crwA12 PRO 40 HD2 -0.14 0.06 0.01 -0.04 3.68 3.57 2crwA12 PRO 40 HD3 -0.03 0.34 -0.16 -0.04 3.65 3.76 2crwA12 SER 41 H 0.09 0.38 0.36 -0.55 8.46 8.75 2crwA12 SER 41 HA -0.04 0.04 0.33 -0.75 4.49 4.06 2crwA12 SER 41 HB2 -0.26 -0.16 0.09 -0.04 3.95 3.57 2crwA12 SER 41 HB3 -0.07 0.11 0.19 -0.04 3.93 4.12 2crwA12 TRP 42 H 0.30 -0.09 -0.09 -0.55 7.97 7.55 2crwA12 TRP 42 HA 0.01 0.01 0.33 -0.75 4.62 4.21 2crwA12 TRP 42 HB2 0.01 -0.03 -0.47 -0.04 3.23 2.70 2crwA12 TRP 42 HB3 -0.03 0.00 -0.20 -0.04 3.23 2.96 2crwA12 TRP 42 HD1 0.01 -0.15 0.07 -0.04 7.22 7.11 2crwA12 TRP 42 HE1 -0.00 0.03 0.05 -0.04 10.20 10.24 2crwA12 TRP 42 HE3 -0.07 -0.00 -0.21 -0.04 7.59 7.27 2crwA12 TRP 42 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.40 2crwA12 TRP 42 HZ3 -0.08 0.07 -0.15 -0.04 7.13 6.93 2crwA12 TRP 42 HH2 -0.03 0.05 -0.06 -0.04 7.19 7.12 2crwA12 ALA 43 H 0.19 0.19 0.20 -0.55 8.40 8.43 2crwA12 ALA 43 HA -0.06 -0.03 0.87 -0.75 4.34 4.37 2crwA12 ALA 43 HB3 -0.27 0.05 -0.06 -0.04 1.41 1.10 2crwA12 SER 44 H -0.09 0.56 0.18 -0.55 8.46 8.56 2crwA12 SER 44 HA -0.07 0.30 0.89 -0.75 4.49 4.85 2crwA12 SER 44 HB2 -0.33 -0.02 -0.09 -0.04 3.95 3.46 2crwA12 SER 44 HB3 -0.21 0.01 0.04 -0.04 3.93 3.73 2crwA12 ILE 45 H -0.03 0.39 0.25 -0.55 8.25 8.31 2crwA12 ILE 45 HA 0.12 0.17 0.44 -0.75 4.18 4.15 2crwA12 ILE 45 HB 0.03 -0.08 0.12 -0.04 1.89 1.92 2crwA12 ILE 45 HG12 -0.10 0.14 -0.02 -0.04 1.49 1.46 2crwA12 ILE 45 HG13 -0.27 0.03 -0.01 -0.04 1.21 0.92 2crwA12 ILE 45 HG23 0.08 0.06 -0.05 -0.04 0.93 0.97 2crwA12 ILE 45 HD13 -0.66 -0.03 -0.07 -0.04 0.88 0.07 2crwA12 THR 46 H 0.07 0.06 0.07 -0.55 8.28 7.94 2crwA12 THR 46 HA -0.01 0.10 0.34 -0.75 4.39 4.08 2crwA12 THR 46 HB 0.15 -0.13 0.14 -0.04 4.32 4.43 2crwA12 THR 46 HG23 -0.19 0.09 -0.01 -0.04 1.22 1.07 2crwA12 TYR 47 H 0.16 -0.05 -0.43 -0.55 8.29 7.42 2crwA12 TYR 47 HA 0.10 0.24 0.71 -0.75 4.56 4.85 2crwA12 TYR 47 HB2 -0.21 -0.12 -0.05 -0.04 3.06 2.64 2crwA12 TYR 47 HB3 -0.41 0.02 0.05 -0.04 2.98 2.60 2crwA12 TYR 47 HD2 -0.30 -0.08 -0.02 -0.04 7.15 6.71 2crwA12 TYR 47 HE2 -0.04 0.12 0.00 -0.04 6.85 6.89 2crwA12 GLY 48 H 0.09 0.14 -0.61 -0.55 8.43 7.50 2crwA12 GLY 48 HA2 0.09 -0.04 0.30 -0.51 4.01 3.85 2crwA12 GLY 48 HA3 0.13 0.14 0.26 -0.51 4.01 4.03 2crwA12 VAL 49 H -0.01 0.33 -0.12 -0.55 8.24 7.89 2crwA12 VAL 49 HA 0.10 0.15 0.87 -0.75 4.13 4.50 2crwA12 VAL 49 HB -0.09 -0.08 0.07 -0.04 2.12 1.98 2crwA12 VAL 49 HG13 -0.24 0.07 -0.24 -0.04 0.97 0.52 2crwA12 VAL 49 HG23 -0.23 -0.06 -0.18 -0.04 0.95 0.43 2crwA12 PHE 50 H 0.31 0.14 0.24 -0.55 8.34 8.48 2crwA12 PHE 50 HA 0.09 0.19 1.01 -0.75 4.62 5.15 2crwA12 PHE 50 HB2 0.10 -0.03 0.18 -0.04 3.15 3.36 2crwA12 PHE 50 HB3 0.08 0.03 -0.02 -0.04 3.06 3.11 2crwA12 PHE 50 HD2 0.06 0.13 0.08 -0.04 7.28 7.51 2crwA12 PHE 50 HE2 -0.04 -0.03 -0.07 -0.04 7.38 7.20 2crwA12 PHE 50 HZ 0.07 -0.06 -0.06 -0.04 7.32 7.23 2crwA12 LEU 51 H 0.22 0.93 0.21 -0.55 8.37 9.18 2crwA12 LEU 51 HA 0.15 -0.00 0.80 -0.75 4.35 4.54 2crwA12 LEU 51 HB2 0.05 0.01 -0.26 -0.04 1.64 1.40 2crwA12 LEU 51 HB3 0.01 -0.21 0.04 -0.04 1.64 1.43 2crwA12 LEU 51 HG -0.07 -0.01 -0.74 -0.04 1.64 0.77 2crwA12 LEU 51 HD13 -0.56 0.01 -0.22 -0.04 0.93 0.11 2crwA12 LEU 51 HD23 0.05 0.05 -0.09 -0.04 0.89 0.86 2crwA12 CYS 52 H 0.05 0.05 0.19 -0.55 8.50 8.24 2crwA12 CYS 52 HA 0.25 0.27 0.97 -0.75 4.58 5.31 2crwA12 CYS 52 HB2 0.08 0.09 0.11 -0.04 2.97 3.22 2crwA12 CYS 52 HB3 0.09 0.12 0.01 -0.04 2.97 3.15 2crwA12 ILE 53 H 0.28 0.24 0.14 -0.55 8.25 8.37 2crwA12 ILE 53 HA -1.38 0.07 0.27 -0.75 4.18 2.38 2crwA12 ILE 53 HB 0.46 0.03 0.14 -0.04 1.89 2.49 2crwA12 ILE 53 HG12 0.06 0.05 -0.05 -0.04 1.49 1.51 2crwA12 ILE 53 HG13 -0.16 0.04 -0.22 -0.04 1.21 0.82 2crwA12 ILE 53 HG23 0.06 0.00 0.02 -0.04 0.93 0.97 2crwA12 ILE 53 HD13 0.21 0.01 0.00 -0.04 0.88 1.07 2crwA12 ASP 54 H -0.07 -0.00 -0.43 -0.55 8.40 7.34 2crwA12 ASP 54 HA -0.11 0.13 0.39 -0.75 4.63 4.29 2crwA12 ASP 54 HB2 -0.03 -0.14 0.12 -0.04 2.71 2.61 2crwA12 ASP 54 HB3 -0.04 0.08 0.00 -0.04 2.70 2.70 2crwA12 CYS 55 H -0.06 -0.01 0.04 -0.55 8.50 7.93 2crwA12 CYS 55 HA -0.02 0.11 0.43 -0.75 4.58 4.35 2crwA12 CYS 55 HB2 0.01 -0.27 0.24 -0.04 2.97 2.91 2crwA12 CYS 55 HB3 0.08 0.09 0.04 -0.04 2.97 3.14 2crwA12 SER 56 H -0.16 0.35 -0.06 -0.55 8.46 8.05 2crwA12 SER 56 HA -0.15 -0.02 0.14 -0.75 4.49 3.72 2crwA12 SER 56 HB2 -0.52 0.01 -0.21 -0.04 3.95 3.19 2crwA12 SER 56 HB3 -0.22 -0.12 -0.35 -0.04 3.93 3.20 2crwA12 GLY 57 H -0.33 0.33 -0.94 -0.55 8.43 6.94 2crwA12 GLY 57 HA2 -0.26 -0.03 0.35 -0.51 4.01 3.56 2crwA12 GLY 57 HA3 -0.20 0.13 0.31 -0.51 4.01 3.74 2crwA12 SER 58 H -0.06 0.52 0.10 -0.55 8.46 8.47 2crwA12 SER 58 HA -0.04 0.02 0.36 -0.75 4.49 4.07 2crwA12 SER 58 HB2 0.04 0.11 0.16 -0.04 3.95 4.22 2crwA12 SER 58 HB3 -0.02 -0.03 -0.07 -0.04 3.93 3.77 2crwA12 HIS 59 H 0.13 0.22 -0.34 -0.55 8.41 7.87 2crwA12 HIS 59 HA -0.09 0.03 0.30 -0.75 4.63 4.11 2crwA12 HIS 59 HB2 -0.12 0.10 -0.01 -0.04 3.26 3.20 2crwA12 HIS 59 HB3 -0.13 0.07 -0.19 -0.04 3.20 2.91 2crwA12 HIS 59 HD2 -0.01 -0.05 -0.18 -0.04 6.97 6.68 2crwA12 HIS 59 HE1 -1.60 0.07 -0.11 -0.04 7.75 6.07 2crwA12 ARG 60 H -0.02 0.47 -0.15 -0.55 8.46 8.20 2crwA12 ARG 60 HA -0.01 -0.03 0.31 -0.75 4.34 3.86 2crwA12 ARG 60 HB2 -0.09 0.19 0.14 -0.04 1.90 2.10 2crwA12 ARG 60 HB3 -0.04 -0.05 0.01 -0.04 1.80 1.68 2crwA12 ARG 60 HG2 -0.04 -0.07 0.02 -0.04 1.67 1.53 2crwA12 ARG 60 HG3 -0.15 0.20 -0.03 -0.04 1.67 1.64 2crwA12 ARG 60 HD2 -0.19 -0.09 -0.12 -0.04 3.22 2.78 2crwA12 ARG 60 HD3 -0.15 0.02 -0.05 -0.04 3.22 3.00 2crwA12 SER 61 H -0.04 0.44 -0.43 -0.55 8.46 7.89 2crwA12 SER 61 HA -0.01 -0.01 0.38 -0.75 4.49 4.10 2crwA12 SER 61 HB2 -0.03 0.23 0.19 -0.04 3.95 4.30 2crwA12 SER 61 HB3 -0.02 -0.05 -0.03 -0.04 3.93 3.79 2crwA12 LEU 62 H -0.05 0.37 -0.07 -0.55 8.37 8.08 2crwA12 LEU 62 HA -0.01 -0.04 0.36 -0.75 4.35 3.91 2crwA12 LEU 62 HB2 -0.12 0.09 0.16 -0.04 1.64 1.74 2crwA12 LEU 62 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.49 2crwA12 LEU 62 HG -0.08 0.17 0.07 -0.04 1.64 1.75 2crwA12 LEU 62 HD13 -0.25 -0.03 -0.10 -0.04 0.93 0.52 2crwA12 LEU 62 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.77 2crwA12 GLY 63 H -0.10 0.36 -0.20 -0.55 8.43 7.94 2crwA12 GLY 63 HA2 -0.02 0.08 0.33 -0.51 4.01 3.90 2crwA12 GLY 63 HA3 -0.28 0.13 0.73 -0.51 4.01 4.08 2crwA12 VAL 64 H 0.05 0.24 0.12 -0.55 8.24 8.11 2crwA12 VAL 64 HA 0.21 0.11 0.16 -0.75 4.13 3.85 2crwA12 VAL 64 HB 0.14 -0.01 0.04 -0.04 2.12 2.25 2crwA12 VAL 64 HG13 0.25 0.01 0.11 -0.04 0.97 1.30 2crwA12 VAL 64 HG23 0.05 0.03 -0.09 -0.04 0.95 0.90 2crwA12 HIS 65 H -0.02 -0.05 -0.88 -0.55 8.41 6.92 2crwA12 HIS 65 HA -0.02 0.06 0.37 -0.75 4.63 4.28 2crwA12 HIS 65 HB2 -0.01 0.03 -0.04 -0.04 3.26 3.22 2crwA12 HIS 65 HB3 -0.01 -0.04 0.00 -0.04 3.20 3.11 2crwA12 HIS 65 HD2 0.02 -0.07 -0.01 -0.04 6.97 6.86 2crwA12 HIS 65 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 2crwA12 LEU 66 H -0.91 0.32 -0.07 -0.55 8.37 7.15 2crwA12 LEU 66 HA 0.05 0.07 0.44 -0.75 4.35 4.16 2crwA12 LEU 66 HB2 -0.38 -0.02 -0.00 -0.04 1.64 1.20 2crwA12 LEU 66 HB3 -0.15 -0.03 -0.03 -0.04 1.64 1.39 2crwA12 LEU 66 HG 0.11 0.04 -0.06 -0.04 1.64 1.68 2crwA12 LEU 66 HD13 0.15 -0.00 -0.06 -0.04 0.93 0.97 2crwA12 LEU 66 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 2crwA12 SER 67 H -0.07 0.44 -0.21 -0.55 8.46 8.07 2crwA12 SER 67 HA 0.14 0.05 0.57 -0.75 4.49 4.49 2crwA12 SER 67 HB2 0.07 -0.01 -0.15 -0.04 3.95 3.82 2crwA12 SER 67 HB3 0.22 -0.09 -0.18 -0.04 3.93 3.85 2crwA12 PHE 68 H 0.16 0.06 0.09 -0.55 8.34 8.11 2crwA12 PHE 68 HA -0.04 0.12 0.72 -0.75 4.62 4.66 2crwA12 PHE 68 HB2 -0.06 0.21 0.11 -0.04 3.15 3.37 2crwA12 PHE 68 HB3 -0.11 -0.15 0.09 -0.04 3.06 2.85 2crwA12 PHE 68 HD2 -0.14 -0.04 0.02 -0.04 7.28 7.07 2crwA12 PHE 68 HE2 -0.13 -0.01 -0.00 -0.04 7.38 7.19 2crwA12 PHE 68 HZ -0.08 -0.00 0.01 -0.04 7.32 7.20 2crwA12 ILE 69 H -0.53 0.22 0.18 -0.55 8.25 7.57 2crwA12 ILE 69 HA -0.14 0.24 0.95 -0.75 4.18 4.47 2crwA12 ILE 69 HB 0.04 0.00 -0.03 -0.04 1.89 1.86 2crwA12 ILE 69 HG12 -0.07 0.04 -0.13 -0.04 1.49 1.29 2crwA12 ILE 69 HG13 -0.05 0.06 -0.10 -0.04 1.21 1.08 2crwA12 ILE 69 HG23 0.23 -0.03 -0.17 -0.04 0.93 0.93 2crwA12 ILE 69 HD13 -0.08 0.05 -0.42 -0.04 0.88 0.39 2crwA12 ARG 70 H -0.08 0.53 0.27 -0.55 8.46 8.62 2crwA12 ARG 70 HA -0.24 0.08 0.75 -0.75 4.34 4.18 2crwA12 ARG 70 HB2 -1.09 0.02 -0.05 -0.04 1.90 0.74 2crwA12 ARG 70 HB3 -0.59 0.10 -0.08 -0.04 1.80 1.18 2crwA12 ARG 70 HG2 -0.89 0.22 -0.30 -0.04 1.67 0.66 2crwA12 ARG 70 HG3 -0.79 -0.03 -0.15 -0.04 1.67 0.66 2crwA12 ARG 70 HD2 -0.44 0.01 -0.11 -0.04 3.22 2.64 2crwA12 ARG 70 HD3 -0.26 -0.09 0.06 -0.04 3.22 2.89 2crwA12 SER 71 H -0.08 0.11 0.14 -0.55 8.46 8.08 2crwA12 SER 71 HA -0.23 0.16 0.60 -0.75 4.49 4.26 2crwA12 SER 71 HB2 -0.23 0.00 0.18 -0.04 3.95 3.87 2crwA12 SER 71 HB3 -0.26 -0.20 0.05 -0.04 3.93 3.48 2crwA12 THR 72 H -0.21 0.16 0.18 -0.55 8.28 7.86 2crwA12 THR 72 HA -0.32 0.25 0.68 -0.75 4.39 4.24 2crwA12 THR 72 HB -1.00 0.03 -0.01 -0.04 4.32 3.30 2crwA12 THR 72 HG23 -1.47 0.07 -0.04 -0.04 1.22 -0.25 2crwA12 GLU 73 H -0.20 -0.07 0.08 -0.55 8.60 7.86 2crwA12 GLU 73 HA -0.10 0.21 0.55 -0.75 4.29 4.20 2crwA12 GLU 73 HB2 -0.13 -0.12 0.09 -0.04 2.09 1.89 2crwA12 GLU 73 HB3 -0.08 0.06 0.00 -0.04 1.99 1.93 2crwA12 GLU 73 HG2 -0.12 0.07 -0.07 -0.04 2.34 2.18 2crwA12 GLU 73 HG3 -0.13 -0.05 0.05 -0.04 2.34 2.17 2crwA12 LEU 74 H -0.16 -0.12 -0.09 -0.55 8.37 7.46 2crwA12 LEU 74 HA -0.07 0.17 0.49 -0.75 4.35 4.19 2crwA12 LEU 74 HB2 -0.19 -0.18 0.12 -0.04 1.64 1.34 2crwA12 LEU 74 HB3 -0.10 0.07 -0.01 -0.04 1.64 1.56 2crwA12 LEU 74 HG -0.17 -0.09 0.03 -0.04 1.64 1.36 2crwA12 LEU 74 HD13 -0.24 0.00 0.01 -0.04 0.93 0.66 2crwA12 LEU 74 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.77 2crwA12 ASP 75 H -0.08 -0.12 -0.11 -0.55 8.40 7.54 2crwA12 ASP 75 HA 0.03 0.04 0.46 -0.75 4.63 4.40 2crwA12 ASP 75 HB2 0.10 -0.02 0.25 -0.04 2.71 3.01 2crwA12 ASP 75 HB3 0.15 -0.01 -0.01 -0.04 2.70 2.80 2crwA12 SER 76 H 0.06 0.14 0.11 -0.55 8.46 8.23 2crwA12 SER 76 HA 0.08 0.28 0.81 -0.75 4.49 4.91 2crwA12 SER 76 HB2 0.02 -0.03 0.11 -0.04 3.95 4.00 2crwA12 SER 76 HB3 -0.00 -0.11 0.19 -0.04 3.93 3.96 2crwA12 ASN 77 H 0.23 0.09 -0.25 -0.55 8.53 8.06 2crwA12 ASN 77 HA 0.07 0.28 0.89 -0.75 4.76 5.25 2crwA12 ASN 77 HB2 0.06 -0.07 0.09 -0.04 2.88 2.93 2crwA12 ASN 77 HB3 0.04 0.04 0.19 -0.04 2.79 3.02 2crwA12 ASN 77 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2crwA12 ASN 77 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2crwA12 TRP 78 H 0.37 0.14 -0.33 -0.55 7.97 7.61 2crwA12 TRP 78 HA 0.03 0.07 0.38 -0.75 4.62 4.35 2crwA12 TRP 78 HB2 -0.08 0.07 -0.08 -0.04 3.23 3.10 2crwA12 TRP 78 HB3 -0.04 -0.08 -0.03 -0.04 3.23 3.04 2crwA12 TRP 78 HD1 0.01 -0.23 -0.27 -0.04 7.22 6.69 2crwA12 TRP 78 HE1 -0.02 0.39 -0.24 -0.04 10.20 10.29 2crwA12 TRP 78 HE3 0.01 -0.06 -0.34 -0.04 7.59 7.16 2crwA12 TRP 78 HZ2 -0.02 0.22 -0.28 -0.04 7.44 7.32 2crwA12 TRP 78 HZ3 0.07 0.17 -0.11 -0.04 7.13 7.22 2crwA12 TRP 78 HH2 0.07 0.01 -0.15 -0.04 7.19 7.08 2crwA12 SER 79 H 0.25 0.14 0.07 -0.55 8.46 8.37 2crwA12 SER 79 HA 0.05 0.26 0.95 -0.75 4.49 5.00 2crwA12 SER 79 HB2 0.10 -0.01 0.10 -0.04 3.95 4.10 2crwA12 SER 79 HB3 0.17 -0.09 0.01 -0.04 3.93 3.98 2crwA12 TRP 80 H 0.08 0.27 0.13 -0.55 7.97 7.90 2crwA12 TRP 80 HA 0.10 0.08 0.32 -0.75 4.62 4.36 2crwA12 TRP 80 HB2 0.10 -0.05 0.11 -0.04 3.23 3.35 2crwA12 TRP 80 HB3 0.09 0.12 -0.06 -0.04 3.23 3.35 2crwA12 TRP 80 HD1 0.06 -0.05 -0.00 -0.04 7.22 7.20 2crwA12 TRP 80 HE1 0.05 0.39 -0.04 -0.04 10.20 10.56 2crwA12 TRP 80 HE3 0.08 -0.07 0.02 -0.04 7.59 7.58 2crwA12 TRP 80 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.45 2crwA12 TRP 80 HZ3 0.12 -0.01 -0.10 -0.04 7.13 7.10 2crwA12 TRP 80 HH2 0.05 -0.05 -0.05 -0.04 7.19 7.10 2crwA12 PHE 81 H 0.42 0.06 -0.35 -0.55 8.34 7.92 2crwA12 PHE 81 HA 0.11 0.15 0.39 -0.75 4.62 4.52 2crwA12 PHE 81 HB2 0.09 0.04 0.04 -0.04 3.15 3.27 2crwA12 PHE 81 HB3 0.07 -0.06 0.00 -0.04 3.06 3.02 2crwA12 PHE 81 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.10 2crwA12 PHE 81 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.28 2crwA12 PHE 81 HZ -0.03 0.04 0.05 -0.04 7.32 7.34 2crwA12 GLN 82 H 0.28 0.05 -0.12 -0.55 8.47 8.13 2crwA12 GLN 82 HA 0.12 0.07 0.36 -0.75 4.36 4.15 2crwA12 GLN 82 HB2 0.20 -0.13 0.17 -0.04 2.15 2.34 2crwA12 GLN 82 HB3 0.06 -0.00 0.02 -0.04 2.02 2.06 2crwA12 GLN 82 HG2 0.12 0.05 -0.01 -0.04 2.40 2.52 2crwA12 GLN 82 HG3 0.11 -0.03 0.04 -0.04 2.39 2.48 2crwA12 GLN 82 HE21 -0.12 -0.16 0.03 -0.04 6.97 6.68 2crwA12 GLN 82 HE22 -0.13 0.03 -0.04 -0.04 7.69 7.51 2crwA12 LEU 83 H 0.22 0.50 -0.51 -0.55 8.37 8.03 2crwA12 LEU 83 HA 0.06 0.02 0.35 -0.75 4.35 4.03 2crwA12 LEU 83 HB2 0.20 0.24 0.11 -0.04 1.64 2.15 2crwA12 LEU 83 HB3 0.07 0.03 -0.08 -0.04 1.64 1.61 2crwA12 LEU 83 HG -0.20 -0.01 -0.15 -0.04 1.64 1.24 2crwA12 LEU 83 HD13 -0.57 -0.01 -0.05 -0.04 0.93 0.26 2crwA12 LEU 83 HD23 0.16 0.00 -0.38 -0.04 0.89 0.63 2crwA12 ARG 84 H 0.05 0.47 0.04 -0.55 8.46 8.46 2crwA12 ARG 84 HA -0.10 0.02 0.38 -0.75 4.34 3.88 2crwA12 ARG 84 HB2 -0.24 0.10 0.18 -0.04 1.90 1.89 2crwA12 ARG 84 HB3 -0.23 -0.06 0.10 -0.04 1.80 1.57 2crwA12 ARG 84 HG2 0.05 0.19 0.13 -0.04 1.67 2.00 2crwA12 ARG 84 HG3 -0.12 0.01 -0.04 -0.04 1.67 1.48 2crwA12 ARG 84 HD2 -0.36 -0.03 -0.06 -0.04 3.22 2.72 2crwA12 ARG 84 HD3 0.03 -0.12 -0.08 -0.04 3.22 3.01 2crwA12 CYS 85 H -0.15 0.42 -0.35 -0.55 8.50 7.88 2crwA12 CYS 85 HA -0.17 0.06 0.32 -0.75 4.58 4.04 2crwA12 CYS 85 HB2 0.03 0.18 0.08 -0.04 2.97 3.21 2crwA12 CYS 85 HB3 -0.01 0.13 -0.03 -0.04 2.97 3.02 2crwA12 MET 86 H 0.06 0.39 -0.41 -0.55 8.47 7.97 2crwA12 MET 86 HA 0.10 -0.01 0.45 -0.75 4.52 4.30 2crwA12 MET 86 HB2 0.05 0.11 0.03 -0.04 2.15 2.29 2crwA12 MET 86 HB3 0.13 -0.09 -0.01 -0.04 2.03 2.03 2crwA12 MET 86 HG2 0.26 0.26 0.13 -0.04 2.63 3.24 2crwA12 MET 86 HG3 0.27 -0.08 -0.03 -0.04 2.56 2.68 2crwA12 MET 86 HE3 -0.15 0.03 -0.26 -0.04 2.10 1.68 2crwA12 GLN 87 H -0.01 0.36 -0.17 -0.55 8.47 8.10 2crwA12 GLN 87 HA 0.06 0.03 0.50 -0.75 4.36 4.19 2crwA12 GLN 87 HB2 -0.13 0.09 0.21 -0.04 2.15 2.28 2crwA12 GLN 87 HB3 -0.08 -0.05 0.02 -0.04 2.02 1.87 2crwA12 GLN 87 HG2 0.10 0.00 0.01 -0.04 2.40 2.47 2crwA12 GLN 87 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 2crwA12 GLN 87 HE21 1.15 -0.04 -0.01 -0.04 6.97 8.03 2crwA12 GLN 87 HE22 0.39 0.01 0.00 -0.04 7.69 8.06 2crwA12 VAL 88 H -0.08 0.61 -0.07 -0.55 8.24 8.15 2crwA12 VAL 88 HA -0.07 0.05 0.49 -0.75 4.13 3.84 2crwA12 VAL 88 HB -0.13 -0.07 0.15 -0.04 2.12 2.03 2crwA12 VAL 88 HG13 -0.17 -0.02 -0.33 -0.04 0.97 0.42 2crwA12 VAL 88 HG23 -0.15 0.05 0.00 -0.04 0.95 0.82 2crwA12 GLY 89 H 0.04 0.13 -1.25 -0.55 8.43 6.80 2crwA12 GLY 89 HA2 0.04 0.07 0.87 -0.51 4.01 4.49 2crwA12 GLY 89 HA3 0.16 0.07 0.37 -0.51 4.01 4.10 2crwA12 GLY 90 H 0.19 0.62 0.35 -0.55 8.43 9.04 2crwA12 GLY 90 HA2 0.25 -0.03 0.52 -0.51 4.01 4.24 2crwA12 GLY 90 HA3 0.19 0.07 0.66 -0.51 4.01 4.42 2crwA12 ASN 91 H 0.27 0.15 0.17 -0.55 8.53 8.58 2crwA12 ASN 91 HA 0.31 0.02 0.46 -0.75 4.76 4.80 2crwA12 ASN 91 HB2 0.24 -0.03 0.25 -0.04 2.88 3.29 2crwA12 ASN 91 HB3 0.43 0.01 0.17 -0.04 2.79 3.36 2crwA12 ASN 91 HD21 0.21 0.08 0.19 -0.04 7.03 7.47 2crwA12 ASN 91 HD22 0.27 -0.14 0.20 -0.04 7.74 8.03 2crwA12 ALA 92 H 0.21 0.11 -0.01 -0.55 8.40 8.16 2crwA12 ALA 92 HA 0.19 0.04 0.32 -0.75 4.34 4.15 2crwA12 ALA 92 HB3 0.14 0.01 0.07 -0.04 1.41 1.59 2crwA12 SER 93 H 0.22 0.13 -0.28 -0.55 8.46 7.98 2crwA12 SER 93 HA 0.24 -0.05 0.33 -0.75 4.49 4.27 2crwA12 SER 93 HB2 0.22 0.30 0.11 -0.04 3.95 4.53 2crwA12 SER 93 HB3 0.44 0.01 0.01 -0.04 3.93 4.35 2crwA12 ALA 94 H 0.35 0.47 -0.11 -0.55 8.40 8.56 2crwA12 ALA 94 HA 0.41 -0.05 0.50 -0.75 4.34 4.45 2crwA12 ALA 94 HB3 -0.09 0.03 0.08 -0.04 1.41 1.38 2crwA12 SER 95 H 0.52 0.73 0.02 -0.55 8.46 9.18 2crwA12 SER 95 HA 0.36 -0.03 0.32 -0.75 4.49 4.39 2crwA12 SER 95 HB2 0.27 -0.05 -0.07 -0.04 3.95 4.06 2crwA12 SER 95 HB3 0.20 0.03 0.06 -0.04 3.93 4.19 2crwA12 SER 96 H 0.33 0.48 -0.62 -0.55 8.46 8.10 2crwA12 SER 96 HA 0.23 0.09 0.89 -0.75 4.49 4.95 2crwA12 SER 96 HB2 0.20 0.12 0.09 -0.04 3.95 4.32 2crwA12 SER 96 HB3 0.13 -0.07 -0.02 -0.04 3.93 3.93 2crwA12 PHE 97 H 0.41 0.76 0.29 -0.55 8.34 9.25 2crwA12 PHE 97 HA 0.14 -0.04 0.38 -0.75 4.62 4.34 2crwA12 PHE 97 HB2 0.25 0.18 0.11 -0.04 3.15 3.65 2crwA12 PHE 97 HB3 0.22 -0.05 0.18 -0.04 3.06 3.37 2crwA12 PHE 97 HD2 -0.03 0.02 -0.21 -0.04 7.28 7.01 2crwA12 PHE 97 HE2 -0.10 0.04 -0.01 -0.04 7.38 7.27 2crwA12 PHE 97 HZ -0.08 -0.05 -0.18 -0.04 7.32 6.97 2crwA12 PHE 98 H 0.62 0.54 -0.23 -0.55 8.34 8.71 2crwA12 PHE 98 HA 0.36 -0.05 0.32 -0.75 4.62 4.49 2crwA12 PHE 98 HB2 0.23 0.15 0.02 -0.04 3.15 3.51 2crwA12 PHE 98 HB3 0.15 0.05 -0.01 -0.04 3.06 3.21 2crwA12 PHE 98 HD2 0.19 0.11 -0.03 -0.04 7.28 7.50 2crwA12 PHE 98 HE2 -0.02 0.11 -0.05 -0.04 7.38 7.38 2crwA12 PHE 98 HZ 0.09 -0.04 -0.07 -0.04 7.32 7.27 2crwA12 HIS 99 H 0.42 0.31 -0.13 -0.55 8.41 8.45 2crwA12 HIS 99 HA 0.14 -0.13 0.38 -0.75 4.63 4.26 2crwA12 HIS 99 HB2 0.13 0.07 0.17 -0.04 3.26 3.58 2crwA12 HIS 99 HB3 0.10 0.03 0.11 -0.04 3.20 3.40 2crwA12 HIS 99 HD2 0.04 0.02 -0.10 -0.04 6.97 6.89 2crwA12 HIS 99 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2crwA12 GLN 100 H 0.20 0.70 -0.09 -0.55 8.47 8.73 2crwA12 GLN 100 HA 0.04 -0.04 0.28 -0.75 4.36 3.88 2crwA12 GLN 100 HB2 -0.12 0.17 0.11 -0.04 2.15 2.28 2crwA12 GLN 100 HB3 -0.08 -0.04 -0.03 -0.04 2.02 1.82 2crwA12 GLN 100 HG2 0.05 0.01 -0.11 -0.04 2.40 2.31 2crwA12 GLN 100 HG3 0.00 -0.04 -0.16 -0.04 2.39 2.16 2crwA12 GLN 100 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.89 2crwA12 GLN 100 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 2crwA12 HIS 101 H 0.09 0.51 -0.27 -0.55 8.41 8.20 2crwA12 HIS 101 HA -0.05 -0.00 0.45 -0.75 4.63 4.27 2crwA12 HIS 101 HB2 -0.10 0.04 0.11 -0.04 3.26 3.28 2crwA12 HIS 101 HB3 0.06 0.01 0.13 -0.04 3.20 3.35 2crwA12 HIS 101 HD2 0.08 -0.17 -0.07 -0.04 6.97 6.76 2crwA12 HIS 101 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2crwA12 GLY 102 H 0.15 0.33 0.03 -0.55 8.43 8.40 2crwA12 GLY 102 HA2 0.04 0.07 0.30 -0.51 4.01 3.91 2crwA12 GLY 102 HA3 -0.07 0.15 0.97 -0.51 4.01 4.55 2crwA12 CYS 103 H 0.10 0.38 0.11 -0.55 8.50 8.55 2crwA12 CYS 103 HA 0.05 0.15 0.91 -0.75 4.58 4.93 2crwA12 CYS 103 HB2 0.28 0.13 0.14 -0.04 2.97 3.48 2crwA12 CYS 103 HB3 0.21 -0.04 0.14 -0.04 2.97 3.24 2crwA12 SER 104 H -0.04 0.22 -0.07 -0.55 8.46 8.03 2crwA12 SER 104 HA -0.12 0.21 0.56 -0.75 4.49 4.39 2crwA12 SER 104 HB2 -0.12 0.02 0.14 -0.04 3.95 3.95 2crwA12 SER 104 HB3 -0.16 0.03 0.05 -0.04 3.93 3.80 2crwA12 THR 105 H -0.01 0.34 -0.78 -0.55 8.28 7.28 2crwA12 THR 105 HA -0.05 0.09 0.74 -0.75 4.39 4.42 2crwA12 THR 105 HB -0.01 0.07 -0.04 -0.04 4.32 4.30 2crwA12 THR 105 HG23 -0.04 -0.02 -0.12 -0.04 1.22 0.99 2crwA12 ASN 106 H -0.07 0.05 0.17 -0.55 8.53 8.13 2crwA12 ASN 106 HA -0.15 0.28 0.76 -0.75 4.76 4.90 2crwA12 ASN 106 HB2 -0.07 -0.09 0.12 -0.04 2.88 2.79 2crwA12 ASN 106 HB3 -0.09 0.02 0.01 -0.04 2.79 2.69 2crwA12 ASN 106 HD21 -0.05 -0.06 0.04 -0.04 7.03 6.92 2crwA12 ASN 106 HD22 -0.05 0.07 -0.00 -0.04 7.74 7.71 2crwA12 ASP 107 H -0.07 0.03 0.12 -0.55 8.40 7.92 2crwA12 ASP 107 HA -0.08 0.05 0.38 -0.75 4.63 4.23 2crwA12 ASP 107 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.69 2crwA12 ASP 107 HB3 -0.05 -0.08 0.02 -0.04 2.70 2.54 2crwA12 THR 108 H -0.09 0.14 0.20 -0.55 8.28 7.99 2crwA12 THR 108 HA -0.34 0.23 0.54 -0.75 4.39 4.06 2crwA12 THR 108 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 2crwA12 THR 108 HG23 0.03 0.01 -0.12 -0.04 1.22 1.11 2crwA12 ASN 109 H -0.05 0.04 -0.04 -0.55 8.53 7.94 2crwA12 ASN 109 HA 0.01 0.20 0.46 -0.75 4.76 4.68 2crwA12 ASN 109 HB2 -0.01 0.04 0.05 -0.04 2.88 2.92 2crwA12 ASN 109 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 2crwA12 ASN 109 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2crwA12 ASN 109 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 2crwA12 ALA 110 H -0.05 -0.05 -0.73 -0.55 8.40 7.02 2crwA12 ALA 110 HA 0.03 0.29 0.76 -0.75 4.34 4.67 2crwA12 ALA 110 HB3 -0.01 0.00 -0.08 -0.04 1.41 1.28 2crwA12 LYS 111 H -0.10 0.48 -0.08 -0.55 8.42 8.16 2crwA12 LYS 111 HA 0.01 -0.03 0.23 -0.75 4.32 3.77 2crwA12 LYS 111 HB2 -0.23 -0.01 -0.29 -0.04 1.87 1.30 2crwA12 LYS 111 HB3 -0.48 0.02 0.02 -0.04 1.79 1.31 2crwA12 LYS 111 HG2 -0.46 -0.06 -0.31 -0.04 1.46 0.59 2crwA12 LYS 111 HG3 -0.37 0.07 0.01 -0.04 1.46 1.13 2crwA12 LYS 111 HD2 -0.46 0.11 0.01 -0.04 1.69 1.31 2crwA12 LYS 111 HD3 -0.86 -0.09 -0.08 -0.04 1.68 0.61 2crwA12 LYS 111 HE2 -0.42 -0.03 -0.07 -0.04 2.99 2.43 2crwA12 LYS 111 HE3 -1.87 -0.05 -0.11 -0.04 2.99 0.92 2crwA12 TYR 112 H -0.13 0.17 -0.51 -0.55 8.29 7.27 2crwA12 TYR 112 HA 0.15 0.09 0.50 -0.75 4.56 4.55 2crwA12 TYR 112 HB2 -0.10 0.15 -0.01 -0.04 3.06 3.06 2crwA12 TYR 112 HB3 -0.05 0.01 -0.07 -0.04 2.98 2.83 2crwA12 TYR 112 HD2 -0.32 0.09 -0.03 -0.04 7.15 6.85 2crwA12 TYR 112 HE2 -0.40 -0.04 -0.08 -0.04 6.85 6.29 2crwA12 ASN 113 H 0.12 0.02 -0.58 -0.55 8.53 7.55 2crwA12 ASN 113 HA 0.14 0.10 0.52 -0.75 4.76 4.76 2crwA12 ASN 113 HB2 0.07 0.10 0.21 -0.04 2.88 3.22 2crwA12 ASN 113 HB3 0.07 -0.09 0.21 -0.04 2.79 2.95 2crwA12 ASN 113 HD21 0.07 -0.00 -0.07 -0.04 7.03 6.99 2crwA12 ASN 113 HD22 0.06 -0.10 0.01 -0.04 7.74 7.67 2crwA12 SER 114 H 0.19 0.15 -1.00 -0.55 8.46 7.25 2crwA12 SER 114 HA 0.11 0.16 0.76 -0.75 4.49 4.76 2crwA12 SER 114 HB2 0.14 -0.10 0.08 -0.04 3.95 4.03 2crwA12 SER 114 HB3 0.13 0.11 -0.10 -0.04 3.93 4.04 2crwA12 ARG 115 H 0.13 0.17 0.13 -0.55 8.46 8.34 2crwA12 ARG 115 HA 0.08 0.11 0.44 -0.75 4.34 4.22 2crwA12 ARG 115 HB2 0.11 0.05 0.11 -0.04 1.90 2.13 2crwA12 ARG 115 HB3 0.20 -0.01 0.14 -0.04 1.80 2.09 2crwA12 ARG 115 HG2 0.22 0.05 -0.05 -0.04 1.67 1.85 2crwA12 ARG 115 HG3 -0.01 -0.02 -0.29 -0.04 1.67 1.31 2crwA12 ARG 115 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 2crwA12 ARG 115 HD3 0.05 -0.01 0.04 -0.04 3.22 3.27 2crwA12 ALA 116 H 0.23 0.09 -0.07 -0.55 8.40 8.11 2crwA12 ALA 116 HA -0.07 0.07 0.31 -0.75 4.34 3.90 2crwA12 ALA 116 HB3 0.28 0.04 0.05 -0.04 1.41 1.74 2crwA12 ALA 117 H 0.13 0.05 -0.62 -0.55 8.40 7.42 2crwA12 ALA 117 HA -0.29 0.03 0.42 -0.75 4.34 3.74 2crwA12 ALA 117 HB3 0.46 0.13 0.16 -0.04 1.41 2.12 2crwA12 GLN 118 H 0.10 0.40 -0.04 -0.55 8.47 8.39 2crwA12 GLN 118 HA -0.01 0.02 0.40 -0.75 4.36 4.02 2crwA12 GLN 118 HB2 0.03 0.03 0.21 -0.04 2.15 2.38 2crwA12 GLN 118 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 2crwA12 GLN 118 HG2 0.09 0.02 0.06 -0.04 2.40 2.52 2crwA12 GLN 118 HG3 0.09 0.18 0.03 -0.04 2.39 2.64 2crwA12 GLN 118 HE21 0.08 0.05 -0.03 -0.04 6.97 7.03 2crwA12 GLN 118 HE22 0.05 -0.04 -0.03 -0.04 7.69 7.63 2crwA12 LEU 119 H -0.00 0.50 -0.05 -0.55 8.37 8.27 2crwA12 LEU 119 HA -0.01 -0.05 0.30 -0.75 4.35 3.84 2crwA12 LEU 119 HB2 0.25 0.16 0.02 -0.04 1.64 2.02 2crwA12 LEU 119 HB3 0.20 -0.03 0.01 -0.04 1.64 1.78 2crwA12 LEU 119 HG -0.06 0.19 0.00 -0.04 1.64 1.73 2crwA12 LEU 119 HD13 -0.44 -0.02 -0.07 -0.04 0.93 0.36 2crwA12 LEU 119 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 2crwA12 TYR 120 H -0.20 0.29 -0.67 -0.55 8.29 7.17 2crwA12 TYR 120 HA -0.81 -0.02 0.42 -0.75 4.56 3.39 2crwA12 TYR 120 HB2 -1.07 -0.01 0.14 -0.04 3.06 2.08 2crwA12 TYR 120 HB3 -0.39 0.15 0.25 -0.04 2.98 2.96 2crwA12 TYR 120 HD2 -0.57 0.00 -0.16 -0.04 7.15 6.38 2crwA12 TYR 120 HE2 -0.03 -0.05 -0.17 -0.04 6.85 6.56 2crwA12 ARG 121 H -0.20 0.38 0.15 -0.55 8.46 8.23 2crwA12 ARG 121 HA -0.18 0.21 0.45 -0.75 4.34 4.06 2crwA12 ARG 121 HB2 -0.18 -0.09 0.19 -0.04 1.90 1.78 2crwA12 ARG 121 HB3 -0.25 -0.03 0.08 -0.04 1.80 1.56 2crwA12 ARG 121 HG2 -1.46 -0.07 0.00 -0.04 1.67 0.10 2crwA12 ARG 121 HG3 -0.43 0.20 0.16 -0.04 1.67 1.55 2crwA12 ARG 121 HD2 -0.32 0.05 0.05 -0.04 3.22 2.96 2crwA12 ARG 121 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 2crwA12 GLU 122 H -0.11 0.38 -0.15 -0.55 8.60 8.18 2crwA12 GLU 122 HA -0.05 -0.04 0.37 -0.75 4.29 3.81 2crwA12 GLU 122 HB2 -0.06 0.15 0.08 -0.04 2.09 2.22 2crwA12 GLU 122 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 2crwA12 GLU 122 HG2 -0.05 0.03 0.01 -0.04 2.34 2.28 2crwA12 GLU 122 HG3 -0.03 -0.03 -0.07 -0.04 2.34 2.18 2crwA12 LYS 123 H -0.15 0.56 -0.10 -0.55 8.42 8.18 2crwA12 LYS 123 HA -0.09 -0.11 0.44 -0.75 4.32 3.80 2crwA12 LYS 123 HB2 -0.10 -0.01 0.20 -0.04 1.87 1.91 2crwA12 LYS 123 HB3 -0.38 0.25 0.27 -0.04 1.79 1.89 2crwA12 LYS 123 HG2 -0.23 0.08 -0.12 -0.04 1.46 1.16 2crwA12 LYS 123 HG3 -0.09 -0.12 0.09 -0.04 1.46 1.29 2crwA12 LYS 123 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 2crwA12 LYS 123 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2crwA12 LYS 123 HE2 0.01 -0.05 0.02 -0.04 2.99 2.94 2crwA12 LYS 123 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 2crwA12 ILE 124 H -0.26 0.69 -0.13 -0.55 8.25 8.00 2crwA12 ILE 124 HA -0.20 0.06 0.41 -0.75 4.18 3.70 2crwA12 ILE 124 HB -0.10 0.24 0.21 -0.04 1.89 2.19 2crwA12 ILE 124 HG12 -0.43 0.14 -0.05 -0.04 1.49 1.11 2crwA12 ILE 124 HG13 0.12 -0.02 -0.09 -0.04 1.21 1.17 2crwA12 ILE 124 HG23 -0.08 -0.06 -0.04 -0.04 0.93 0.72 2crwA12 ILE 124 HD13 -0.30 -0.03 -0.09 -0.04 0.88 0.42 2crwA12 LYS 125 H -0.06 0.56 -0.23 -0.55 8.42 8.14 2crwA12 LYS 125 HA 0.13 -0.02 0.49 -0.75 4.32 4.17 2crwA12 LYS 125 HB2 0.14 -0.04 0.09 -0.04 1.87 2.01 2crwA12 LYS 125 HB3 0.03 0.28 0.27 -0.04 1.79 2.33 2crwA12 LYS 125 HG2 0.13 0.01 -0.39 -0.04 1.46 1.18 2crwA12 LYS 125 HG3 0.27 -0.07 -0.03 -0.04 1.46 1.59 2crwA12 LYS 125 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 2crwA12 LYS 125 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2crwA12 LYS 125 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.89 2crwA12 LYS 125 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2crwA12 SER 126 H -0.02 0.48 0.07 -0.55 8.46 8.45 2crwA12 SER 126 HA 0.02 -0.02 0.38 -0.75 4.49 4.11 2crwA12 SER 126 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.00 2crwA12 SER 126 HB3 -0.04 0.12 0.14 -0.04 3.93 4.10 2crwA12 LEU 127 H -0.09 0.58 -0.25 -0.55 8.37 8.07 2crwA12 LEU 127 HA -0.09 0.03 0.58 -0.75 4.35 4.12 2crwA12 LEU 127 HB2 -0.14 0.12 0.18 -0.04 1.64 1.76 2crwA12 LEU 127 HB3 -0.12 -0.07 0.05 -0.04 1.64 1.46 2crwA12 LEU 127 HG -0.10 0.13 0.09 -0.04 1.64 1.73 2crwA12 LEU 127 HD13 -0.12 0.00 0.01 -0.04 0.93 0.79 2crwA12 LEU 127 HD23 -0.07 -0.03 -0.01 -0.04 0.89 0.74 2crwA12 ALA 128 H -0.19 0.74 0.05 -0.55 8.40 8.46 2crwA12 ALA 128 HA -0.29 -0.09 0.23 -0.75 4.34 3.44 2crwA12 ALA 128 HB3 -0.71 0.03 0.14 -0.04 1.41 0.83 2crwA12 SER 129 H -0.06 0.57 -0.46 -0.55 8.46 7.97 2crwA12 SER 129 HA 0.20 -0.07 0.38 -0.75 4.49 4.24 2crwA12 SER 129 HB2 0.08 -0.07 -0.01 -0.04 3.95 3.91 2crwA12 SER 129 HB3 0.30 -0.06 0.07 -0.04 3.93 4.20 2crwA12 GLN 130 H -0.08 0.45 -0.21 -0.55 8.47 8.09 2crwA12 GLN 130 HA -0.09 -0.04 0.39 -0.75 4.36 3.86 2crwA12 GLN 130 HB2 -0.14 0.05 0.25 -0.04 2.15 2.26 2crwA12 GLN 130 HB3 -0.12 -0.07 0.06 -0.04 2.02 1.84 2crwA12 GLN 130 HG2 -0.06 -0.09 0.10 -0.04 2.40 2.31 2crwA12 GLN 130 HG3 -0.07 0.28 0.32 -0.04 2.39 2.88 2crwA12 GLN 130 HE21 -0.07 -0.03 0.03 -0.04 6.97 6.85 2crwA12 GLN 130 HE22 -0.06 -0.03 0.02 -0.04 7.69 7.57 2crwA12 ALA 131 H -0.22 0.27 -0.03 -0.55 8.40 7.88 2crwA12 ALA 131 HA -0.38 -0.01 0.34 -0.75 4.34 3.53 2crwA12 ALA 131 HB3 -0.49 -0.01 0.06 -0.04 1.41 0.93 2crwA12 THR 132 H -0.15 0.39 -0.32 -0.55 8.28 7.65 2crwA12 THR 132 HA -0.07 0.00 0.35 -0.75 4.39 3.91 2crwA12 THR 132 HB 0.05 -0.01 0.19 -0.04 4.32 4.51 2crwA12 THR 132 HG23 0.09 -0.05 -0.18 -0.04 1.22 1.04 2crwA12 ARG 133 H -0.02 0.52 0.15 -0.55 8.46 8.55 2crwA12 ARG 133 HA -0.05 -0.13 0.35 -0.75 4.34 3.75 2crwA12 ARG 133 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.92 2crwA12 ARG 133 HB3 -0.05 0.10 0.17 -0.04 1.80 1.97 2crwA12 ARG 133 HG2 -0.05 -0.04 -0.21 -0.04 1.67 1.33 2crwA12 ARG 133 HG3 -0.03 -0.07 0.04 -0.04 1.67 1.57 2crwA12 ARG 133 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2crwA12 ARG 133 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 2crwA12 LYS 134 H -0.12 0.69 -0.18 -0.55 8.42 8.25 2crwA12 LYS 134 HA -0.19 -0.22 0.39 -0.75 4.32 3.55 2crwA12 LYS 134 HB2 -0.22 0.25 0.11 -0.04 1.87 1.96 2crwA12 LYS 134 HB3 -0.41 -0.09 -0.01 -0.04 1.79 1.24 2crwA12 LYS 134 HG2 -0.16 -0.00 0.04 -0.04 1.46 1.30 2crwA12 LYS 134 HG3 -0.21 -0.09 -0.08 -0.04 1.46 1.04 2crwA12 LYS 134 HD2 -0.44 0.00 0.02 -0.04 1.69 1.22 2crwA12 LYS 134 HD3 -0.18 -0.05 0.04 -0.04 1.68 1.44 2crwA12 LYS 134 HE2 -0.10 -0.03 -0.00 -0.04 2.99 2.82 2crwA12 LYS 134 HE3 -0.13 0.00 -0.02 -0.04 2.99 2.80 2crwA12 HIS 135 H -0.08 -0.03 0.26 -0.55 8.41 8.02 2crwA12 HIS 135 HA -0.02 -0.12 0.39 -0.75 4.63 4.12 2crwA12 HIS 135 HB2 0.04 0.38 0.10 -0.04 3.26 3.74 2crwA12 HIS 135 HB3 0.00 -0.12 0.17 -0.04 3.20 3.21 2crwA12 HIS 135 HD2 0.00 -0.03 0.08 -0.04 6.97 6.98 2crwA12 HIS 135 HE1 0.09 -0.01 -0.01 -0.04 7.75 7.78 2crwA12 GLY 136 H -0.02 0.16 0.04 -0.55 8.43 8.07 2crwA12 GLY 136 HA2 -0.10 0.04 0.33 -0.51 4.01 3.77 2crwA12 GLY 136 HA3 -0.08 -0.20 0.38 -0.51 4.01 3.60 2crwA12 THR 137 H -0.20 0.01 0.16 -0.55 8.28 7.70 2crwA12 THR 137 HA -1.03 0.16 0.62 -0.75 4.39 3.38 2crwA12 THR 137 HB -0.57 -0.07 0.24 -0.04 4.32 3.88 2crwA12 THR 137 HG23 -0.45 0.01 0.08 -0.04 1.22 0.81 2crwA12 ASP 138 H -0.15 0.92 -0.57 -0.55 8.40 8.06 2crwA12 ASP 138 HA -0.04 0.00 0.91 -0.75 4.63 4.75 2crwA12 ASP 138 HB2 -0.03 -0.13 -0.04 -0.04 2.71 2.47 2crwA12 ASP 138 HB3 0.05 0.21 0.16 -0.04 2.70 3.09 2crwA12 LEU 139 H 0.02 0.08 0.08 -0.55 8.37 8.00 2crwA12 LEU 139 HA 0.14 0.02 0.35 -0.75 4.35 4.10 2crwA12 LEU 139 HB2 -0.06 -0.08 0.18 -0.04 1.64 1.64 2crwA12 LEU 139 HB3 -0.30 0.31 0.15 -0.04 1.64 1.77 2crwA12 LEU 139 HG -0.05 -0.05 0.03 -0.04 1.64 1.53 2crwA12 LEU 139 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.80 2crwA12 LEU 139 HD23 0.25 -0.02 0.02 -0.04 0.89 1.09 2crwA12 TRP 140 H 0.64 0.39 0.42 -0.55 7.97 8.87 2crwA12 TRP 140 HA 0.23 0.00 0.29 -0.75 4.62 4.39 2crwA12 TRP 140 HB2 0.10 -0.08 0.04 -0.04 3.23 3.26 2crwA12 TRP 140 HB3 0.04 0.23 0.18 -0.04 3.23 3.64 2crwA12 TRP 140 HD1 0.03 -0.03 -0.14 -0.04 7.22 7.04 2crwA12 TRP 140 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.13 2crwA12 TRP 140 HE3 0.02 0.19 0.12 -0.04 7.59 7.87 2crwA12 TRP 140 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 2crwA12 TRP 140 HZ3 0.08 -0.02 -0.06 -0.04 7.13 7.10 2crwA12 TRP 140 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.12 2crwA12 LEU 141 H -2.16 -0.01 -0.35 -0.55 8.37 5.30 2crwA12 LEU 141 HA -0.30 0.07 0.75 -0.75 4.35 4.11 2crwA12 LEU 141 HB2 -0.33 0.00 0.08 -0.04 1.64 1.35 2crwA12 LEU 141 HB3 -0.91 -0.03 0.02 -0.04 1.64 0.68 2crwA12 LEU 141 HG -1.64 -0.06 -0.06 -0.04 1.64 -0.16 2crwA12 LEU 141 HD13 -0.33 0.04 -0.35 -0.04 0.93 0.25 2crwA12 LEU 141 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.69 2crwA12 ASP 142 H -0.17 0.07 0.17 -0.55 8.40 7.91 2crwA12 ASP 142 HA -0.16 0.22 0.82 -0.75 4.63 4.75 2crwA12 ASP 142 HB2 -0.08 -0.04 -0.07 -0.04 2.71 2.48 2crwA12 ASP 142 HB3 -0.08 -0.02 0.05 -0.04 2.70 2.61 2crwA12 SER 143 H -0.09 0.14 0.08 -0.55 8.46 8.04 2crwA12 SER 143 HA -0.08 0.06 0.51 -0.75 4.49 4.23 2crwA12 SER 143 HB2 -0.05 -0.04 0.18 -0.04 3.95 4.00 2crwA12 SER 143 HB3 -0.04 0.20 0.03 -0.04 3.93 4.08 2crwA12 SER 144 H -0.06 0.28 0.22 -0.55 8.46 8.35 2crwA12 SER 144 HA -0.03 -0.08 0.31 -0.75 4.49 3.93 2crwA12 SER 144 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.88 2crwA12 SER 144 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 2crwA12 GLY 145 H -0.02 0.00 0.18 -0.55 8.43 8.04 2crwA12 GLY 145 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.82 2crwA12 GLY 145 HA3 -0.02 0.11 0.71 -0.51 4.01 4.31 2crwA12 PRO 146 HA -0.02 0.09 0.41 -0.51 4.44 4.41 2crwA12 PRO 146 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.22 2crwA12 PRO 146 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2crwA12 PRO 146 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 2crwA12 PRO 146 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 2crwA12 PRO 146 HD2 -0.01 0.12 0.25 -0.04 3.68 3.99 2crwA12 PRO 146 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 2crwA12 SER 147 H -0.01 0.05 -0.14 -0.55 8.46 7.80 2crwA12 SER 147 HA -0.01 -0.06 0.31 -0.75 4.49 3.97 2crwA12 SER 147 HB2 -0.02 0.11 0.03 -0.04 3.95 4.03 2crwA12 SER 147 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.84 2crwA12 SER 148 H -0.01 0.13 0.25 -0.55 8.46 8.28 2crwA12 SER 148 HA -0.02 0.06 0.63 -0.75 4.49 4.41 2crwA12 SER 148 HB2 -0.02 -0.13 0.08 -0.04 3.95 3.85 2crwA12 SER 148 HB3 -0.02 0.25 -0.22 -0.04 3.93 3.90 2crwA12 GLY 149 H -0.01 0.14 0.05 -0.55 8.43 8.06 2crwA12 GLY 149 HA2 -0.01 0.06 0.16 -0.51 4.01 3.71 2crwA12 GLY 149 HA3 -0.01 0.21 0.57 -0.51 4.01 4.27