============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 10 0.840 -8.815 -26.576 -1.102 -99.200 -91.000 TRP 11 1.040 -8.038 -22.662 -0.329 -99.200 -91.000 TRP6 11 1.020 -6.023 -22.535 -1.624 -99.200 -91.000 PHE 14 1.000 -1.920 -24.832 6.264 -99.200 -91.000 PHE 17 1.000 -2.399 -17.055 1.554 -99.200 -91.000 HIS 19 0.900 -6.891 -6.605 0.162 -99.200 -91.000 PHE 29 1.000 4.705 -8.711 7.480 -99.200 -91.000 PHE 35 1.000 -5.311 -1.164 5.168 -99.200 -91.000 TYR 37 0.840 -1.564 -3.323 0.720 -99.200 -91.000 HIS 38 0.900 3.154 -10.670 -2.412 -99.200 -91.000 PHE 42 1.000 3.600 0.706 0.887 -99.200 -91.000 TYR 57 0.840 3.762 4.705 4.128 -99.200 -91.000 HIS 62 0.900 -12.325 8.119 -1.287 -99.200 -91.000 TYR 66 0.840 -2.895 8.882 -4.622 -99.200 -91.000 HIS 71 0.900 -1.321 12.798 0.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6aA12 GLY 1 HA2 -0.02 -0.02 0.14 -0.51 4.01 3.60 1x6aA12 GLY 1 HA3 -0.02 -0.08 0.21 -0.51 4.01 3.61 1x6aA12 SER 2 H -0.02 0.27 0.09 -0.55 8.46 8.25 1x6aA12 SER 2 HA -0.04 0.10 0.63 -0.75 4.49 4.43 1x6aA12 SER 2 HB2 -0.02 0.06 -0.19 -0.04 3.95 3.77 1x6aA12 SER 2 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 1x6aA12 SER 3 H -0.04 0.18 0.10 -0.55 8.46 8.16 1x6aA12 SER 3 HA -0.02 0.06 0.29 -0.75 4.49 4.06 1x6aA12 SER 3 HB2 -0.01 0.14 0.07 -0.04 3.95 4.10 1x6aA12 SER 3 HB3 -0.01 -0.00 0.16 -0.04 3.93 4.04 1x6aA12 GLY 4 H -0.03 -0.01 -0.40 -0.55 8.43 7.44 1x6aA12 GLY 4 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 1x6aA12 GLY 4 HA3 -0.03 0.05 0.16 -0.51 4.01 3.68 1x6aA12 SER 5 H -0.01 0.07 0.17 -0.55 8.46 8.15 1x6aA12 SER 5 HA 0.00 0.05 0.39 -0.75 4.49 4.18 1x6aA12 SER 5 HB2 0.00 0.02 0.15 -0.04 3.95 4.07 1x6aA12 SER 5 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 1x6aA12 SER 6 H 0.01 0.27 0.25 -0.55 8.46 8.45 1x6aA12 SER 6 HA 0.03 0.06 0.65 -0.75 4.49 4.47 1x6aA12 SER 6 HB2 0.05 0.09 -0.01 -0.04 3.95 4.03 1x6aA12 SER 6 HB3 0.02 0.06 -0.10 -0.04 3.93 3.87 1x6aA12 GLY 7 H 0.05 0.11 0.11 -0.55 8.43 8.15 1x6aA12 GLY 7 HA2 0.03 0.17 0.76 -0.51 4.01 4.46 1x6aA12 GLY 7 HA3 0.04 -0.03 0.37 -0.51 4.01 3.88 1x6aA12 LYS 8 H 0.07 0.05 0.17 -0.55 8.42 8.15 1x6aA12 LYS 8 HA 0.07 0.13 0.58 -0.75 4.32 4.35 1x6aA12 LYS 8 HB2 0.16 -0.04 0.05 -0.04 1.87 2.00 1x6aA12 LYS 8 HB3 0.08 0.05 0.10 -0.04 1.79 1.97 1x6aA12 LYS 8 HG2 0.11 -0.03 0.13 -0.04 1.46 1.63 1x6aA12 LYS 8 HG3 0.21 -0.00 -0.06 -0.04 1.46 1.58 1x6aA12 LYS 8 HD2 0.18 0.03 0.00 -0.04 1.69 1.86 1x6aA12 LYS 8 HD3 0.17 -0.02 -0.01 -0.04 1.68 1.78 1x6aA12 LYS 8 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1x6aA12 LYS 8 HE3 0.05 0.00 0.03 -0.04 2.99 3.03 1x6aA12 ASP 9 H 0.10 0.18 0.01 -0.55 8.40 8.15 1x6aA12 ASP 9 HA 0.10 0.11 0.62 -0.75 4.63 4.71 1x6aA12 ASP 9 HB2 0.06 0.05 -0.02 -0.04 2.71 2.76 1x6aA12 ASP 9 HB3 0.07 -0.02 0.15 -0.04 2.70 2.85 1x6aA12 TYR 10 H 0.14 0.20 -0.01 -0.55 8.29 8.07 1x6aA12 TYR 10 HA -0.04 0.12 0.42 -0.75 4.56 4.30 1x6aA12 TYR 10 HB2 -0.20 0.06 0.11 -0.04 3.06 2.99 1x6aA12 TYR 10 HB3 -0.11 -0.03 0.10 -0.04 2.98 2.89 1x6aA12 TYR 10 HD2 -0.37 -0.02 -0.10 -0.04 7.15 6.62 1x6aA12 TYR 10 HE2 -0.49 0.02 -0.05 -0.04 6.85 6.29 1x6aA12 TRP 11 H -0.32 -0.01 -0.48 -0.55 7.97 6.62 1x6aA12 TRP 11 HA -0.07 0.07 0.35 -0.75 4.62 4.22 1x6aA12 TRP 11 HB2 -0.20 0.02 -0.03 -0.04 3.23 2.98 1x6aA12 TRP 11 HB3 -0.16 0.05 0.00 -0.04 3.23 3.08 1x6aA12 TRP 11 HD1 -0.52 -0.03 -0.01 -0.04 7.22 6.62 1x6aA12 TRP 11 HE1 -0.46 0.00 -0.03 -0.04 10.20 9.67 1x6aA12 TRP 11 HE3 -0.05 0.02 -0.01 -0.04 7.59 7.51 1x6aA12 TRP 11 HZ2 0.09 -0.00 -0.03 -0.04 7.44 7.46 1x6aA12 TRP 11 HZ3 0.08 -0.01 -0.02 -0.04 7.13 7.13 1x6aA12 TRP 11 HH2 0.07 -0.00 -0.02 -0.04 7.19 7.19 1x6aA12 GLY 12 H 0.13 0.26 -0.38 -0.55 8.43 7.90 1x6aA12 GLY 12 HA2 0.07 0.03 0.26 -0.51 4.01 3.86 1x6aA12 GLY 12 HA3 0.11 -0.00 0.28 -0.51 4.01 3.88 1x6aA12 LYS 13 H -0.25 0.25 0.12 -0.55 8.42 7.99 1x6aA12 LYS 13 HA 0.10 0.08 0.67 -0.75 4.32 4.41 1x6aA12 LYS 13 HB2 -0.11 -0.02 0.11 -0.04 1.87 1.80 1x6aA12 LYS 13 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.75 1x6aA12 LYS 13 HG2 -0.01 -0.04 -0.43 -0.04 1.46 0.94 1x6aA12 LYS 13 HG3 -0.03 -0.03 -0.05 -0.04 1.46 1.31 1x6aA12 LYS 13 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1x6aA12 LYS 13 HD3 0.03 0.17 0.17 -0.04 1.68 2.01 1x6aA12 LYS 13 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.93 1x6aA12 LYS 13 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1x6aA12 PHE 14 H 0.30 0.06 0.18 -0.55 8.34 8.33 1x6aA12 PHE 14 HA 0.07 0.15 0.75 -0.75 4.62 4.84 1x6aA12 PHE 14 HB2 0.20 0.02 0.02 -0.04 3.15 3.34 1x6aA12 PHE 14 HB3 0.10 -0.01 0.02 -0.04 3.06 3.12 1x6aA12 PHE 14 HD2 0.10 0.08 -0.08 -0.04 7.28 7.34 1x6aA12 PHE 14 HE2 0.04 0.01 -0.13 -0.04 7.38 7.26 1x6aA12 PHE 14 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.25 1x6aA12 GLY 15 H 0.35 0.12 0.23 -0.55 8.43 8.58 1x6aA12 GLY 15 HA2 0.11 0.08 0.37 -0.51 4.01 4.06 1x6aA12 GLY 15 HA3 0.10 0.11 0.40 -0.51 4.01 4.11 1x6aA12 GLU 16 H 0.03 0.16 0.15 -0.55 8.60 8.39 1x6aA12 GLU 16 HA 0.16 0.14 0.71 -0.75 4.29 4.54 1x6aA12 GLU 16 HB2 -0.05 0.00 -0.00 -0.04 2.09 2.00 1x6aA12 GLU 16 HB3 -0.09 0.04 0.02 -0.04 1.99 1.91 1x6aA12 GLU 16 HG2 -0.15 0.03 -0.02 -0.04 2.34 2.16 1x6aA12 GLU 16 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.19 1x6aA12 PHE 17 H 0.17 0.21 0.13 -0.55 8.34 8.30 1x6aA12 PHE 17 HA -0.07 0.11 0.62 -0.75 4.62 4.53 1x6aA12 PHE 17 HB2 -0.09 -0.03 -0.11 -0.04 3.15 2.88 1x6aA12 PHE 17 HB3 -0.09 0.14 -0.51 -0.04 3.06 2.55 1x6aA12 PHE 17 HD2 -0.04 0.02 -0.34 -0.04 7.28 6.87 1x6aA12 PHE 17 HE2 0.06 -0.05 -0.07 -0.04 7.38 7.28 1x6aA12 PHE 17 HZ 0.16 0.00 -0.06 -0.04 7.32 7.38 1x6aA12 CYS 18 H -0.20 0.71 0.05 -0.55 8.50 8.51 1x6aA12 CYS 18 HA -0.21 0.10 0.44 -0.75 4.58 4.17 1x6aA12 CYS 18 HB2 -1.22 0.04 0.06 -0.04 2.97 1.80 1x6aA12 CYS 18 HB3 -0.34 0.07 0.17 -0.04 2.97 2.83 1x6aA12 HIS 19 H -0.12 0.48 0.35 -0.55 8.41 8.58 1x6aA12 HIS 19 HA -0.09 0.09 0.27 -0.75 4.63 4.15 1x6aA12 HIS 19 HB2 -0.21 0.03 0.22 -0.04 3.26 3.26 1x6aA12 HIS 19 HB3 -0.41 -0.02 0.23 -0.04 3.20 2.95 1x6aA12 HIS 19 HD2 -0.11 0.02 0.06 -0.04 6.97 6.89 1x6aA12 HIS 19 HE1 -0.06 0.01 -0.04 -0.04 7.75 7.62 1x6aA12 GLY 20 H 0.17 0.07 -0.15 -0.55 8.43 7.97 1x6aA12 GLY 20 HA2 0.17 0.08 0.32 -0.51 4.01 4.08 1x6aA12 GLY 20 HA3 0.26 -0.01 0.28 -0.51 4.01 4.03 1x6aA12 CYS 21 H 0.01 0.27 -0.26 -0.55 8.50 7.97 1x6aA12 CYS 21 HA -0.01 0.23 0.88 -0.75 4.58 4.92 1x6aA12 CYS 21 HB2 0.05 0.02 0.17 -0.04 2.97 3.16 1x6aA12 CYS 21 HB3 0.09 0.01 -0.00 -0.04 2.97 3.03 1x6aA12 SER 22 H -0.07 0.52 0.07 -0.55 8.46 8.43 1x6aA12 SER 22 HA -0.07 -0.02 0.14 -0.75 4.49 3.78 1x6aA12 SER 22 HB2 -0.12 0.14 0.05 -0.04 3.95 3.97 1x6aA12 SER 22 HB3 -0.18 -0.06 0.13 -0.04 3.93 3.79 1x6aA12 LEU 23 H 0.07 0.01 -0.56 -0.55 8.37 7.35 1x6aA12 LEU 23 HA 0.21 0.12 0.60 -0.75 4.35 4.53 1x6aA12 LEU 23 HB2 0.18 -0.02 -0.00 -0.04 1.64 1.76 1x6aA12 LEU 23 HB3 0.12 -0.03 0.09 -0.04 1.64 1.77 1x6aA12 LEU 23 HG 0.06 0.12 -0.04 -0.04 1.64 1.74 1x6aA12 LEU 23 HD13 0.06 -0.01 0.00 -0.04 0.93 0.94 1x6aA12 LEU 23 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1x6aA12 LEU 24 H 0.09 0.09 0.13 -0.55 8.37 8.14 1x6aA12 LEU 24 HA -0.95 0.13 0.40 -0.75 4.35 3.18 1x6aA12 LEU 24 HB2 -0.46 0.02 0.10 -0.04 1.64 1.26 1x6aA12 LEU 24 HB3 -0.11 -0.04 0.06 -0.04 1.64 1.51 1x6aA12 LEU 24 HG -0.18 0.11 -0.05 -0.04 1.64 1.47 1x6aA12 LEU 24 HD13 -0.64 0.02 0.08 -0.04 0.93 0.34 1x6aA12 LEU 24 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1x6aA12 MET 25 H -0.24 0.37 0.25 -0.55 8.47 8.30 1x6aA12 MET 25 HA 0.23 0.09 0.74 -0.75 4.52 4.83 1x6aA12 MET 25 HB2 0.15 0.01 0.01 -0.04 2.15 2.29 1x6aA12 MET 25 HB3 -0.04 -0.05 -0.11 -0.04 2.03 1.79 1x6aA12 MET 25 HG2 -0.11 0.20 -0.08 -0.04 2.63 2.60 1x6aA12 MET 25 HG3 0.03 0.04 -0.16 -0.04 2.56 2.43 1x6aA12 MET 25 HE3 -0.13 -0.05 -0.53 -0.04 2.10 1.35 1x6aA12 THR 26 H 0.06 0.09 0.12 -0.55 8.28 8.01 1x6aA12 THR 26 HA 0.00 0.21 0.79 -0.75 4.39 4.63 1x6aA12 THR 26 HB 0.00 0.03 0.10 -0.04 4.32 4.40 1x6aA12 THR 26 HG23 -0.00 0.01 -0.17 -0.04 1.22 1.01 1x6aA12 GLY 27 H 0.05 0.04 -0.00 -0.55 8.43 7.97 1x6aA12 GLY 27 HA2 -0.00 0.14 0.60 -0.51 4.01 4.23 1x6aA12 GLY 27 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 1x6aA12 PRO 28 HA -0.38 0.10 0.41 -0.51 4.44 4.06 1x6aA12 PRO 28 HB2 -0.19 0.08 0.11 -0.04 2.28 2.24 1x6aA12 PRO 28 HB3 -0.20 0.04 0.14 -0.04 2.02 1.96 1x6aA12 PRO 28 HG2 -0.05 -0.00 0.03 -0.04 2.03 1.97 1x6aA12 PRO 28 HG3 -0.07 0.06 0.08 -0.04 2.03 2.05 1x6aA12 PRO 28 HD2 -0.03 0.07 0.20 -0.04 3.68 3.87 1x6aA12 PRO 28 HD3 -0.06 0.15 0.18 -0.04 3.65 3.88 1x6aA12 PHE 29 H -0.66 0.27 0.24 -0.55 8.34 7.65 1x6aA12 PHE 29 HA 0.01 0.11 0.64 -0.75 4.62 4.63 1x6aA12 PHE 29 HB2 -0.04 -0.01 0.02 -0.04 3.15 3.08 1x6aA12 PHE 29 HB3 -0.03 0.06 -0.14 -0.04 3.06 2.91 1x6aA12 PHE 29 HD2 -0.04 0.04 -0.35 -0.04 7.28 6.89 1x6aA12 PHE 29 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.25 1x6aA12 PHE 29 HZ -0.02 0.01 -0.05 -0.04 7.32 7.23 1x6aA12 MET 30 H 0.16 0.64 0.22 -0.55 8.47 8.94 1x6aA12 MET 30 HA -0.07 0.14 0.88 -0.75 4.52 4.72 1x6aA12 MET 30 HB2 -0.24 0.02 -0.05 -0.04 2.15 1.84 1x6aA12 MET 30 HB3 -0.75 0.01 -0.09 -0.04 2.03 1.16 1x6aA12 MET 30 HG2 -0.15 0.05 -0.06 -0.04 2.63 2.43 1x6aA12 MET 30 HG3 -0.05 -0.08 -0.30 -0.04 2.56 2.09 1x6aA12 MET 30 HE3 -0.17 -0.03 -0.24 -0.04 2.10 1.62 1x6aA12 VAL 31 H -0.05 0.21 0.12 -0.55 8.24 7.97 1x6aA12 VAL 31 HA 0.00 0.34 0.86 -0.75 4.13 4.58 1x6aA12 VAL 31 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 1x6aA12 VAL 31 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 1x6aA12 VAL 31 HG23 0.19 0.03 -0.13 -0.04 0.95 1.00 1x6aA12 ALA 32 H 0.05 0.44 0.11 -0.55 8.40 8.45 1x6aA12 ALA 32 HA 0.12 0.10 0.56 -0.75 4.34 4.37 1x6aA12 ALA 32 HB3 0.14 0.03 -0.14 -0.04 1.41 1.40 1x6aA12 GLY 33 H 0.05 0.19 0.10 -0.55 8.43 8.23 1x6aA12 GLY 33 HA2 -0.19 0.08 0.31 -0.51 4.01 3.70 1x6aA12 GLY 33 HA3 -0.33 0.11 0.33 -0.51 4.01 3.61 1x6aA12 GLU 34 H -0.24 -0.02 -0.52 -0.55 8.60 7.28 1x6aA12 GLU 34 HA -0.19 -0.00 0.20 -0.75 4.29 3.54 1x6aA12 GLU 34 HB2 -0.35 0.17 0.19 -0.04 2.09 2.06 1x6aA12 GLU 34 HB3 -0.17 -0.01 0.15 -0.04 1.99 1.92 1x6aA12 GLU 34 HG2 -0.23 -0.06 -0.50 -0.04 2.34 1.52 1x6aA12 GLU 34 HG3 -0.13 0.03 -0.08 -0.04 2.34 2.11 1x6aA12 PHE 35 H -0.42 0.35 -0.28 -0.55 8.34 7.45 1x6aA12 PHE 35 HA -0.18 0.15 0.60 -0.75 4.62 4.43 1x6aA12 PHE 35 HB2 0.06 0.02 0.03 -0.04 3.15 3.23 1x6aA12 PHE 35 HB3 -0.43 -0.08 0.11 -0.04 3.06 2.62 1x6aA12 PHE 35 HD2 0.07 -0.03 -0.11 -0.04 7.28 7.18 1x6aA12 PHE 35 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 1x6aA12 PHE 35 HZ 0.01 -0.02 0.03 -0.04 7.32 7.30 1x6aA12 LYS 36 H -0.31 0.19 0.19 -0.55 8.42 7.94 1x6aA12 LYS 36 HA -0.17 0.21 0.82 -0.75 4.32 4.42 1x6aA12 LYS 36 HB2 -0.21 -0.01 0.17 -0.04 1.87 1.78 1x6aA12 LYS 36 HB3 -0.25 -0.00 -0.08 -0.04 1.79 1.41 1x6aA12 LYS 36 HG2 -0.30 0.06 -0.30 -0.04 1.46 0.89 1x6aA12 LYS 36 HG3 -0.33 -0.01 -0.06 -0.04 1.46 1.02 1x6aA12 LYS 36 HD2 -1.12 -0.03 -0.10 -0.04 1.69 0.40 1x6aA12 LYS 36 HD3 -0.78 0.04 -0.05 -0.04 1.68 0.85 1x6aA12 LYS 36 HE2 -2.23 -0.02 -0.09 -0.04 2.99 0.61 1x6aA12 LYS 36 HE3 -0.56 0.04 -0.10 -0.04 2.99 2.33 1x6aA12 TYR 37 H 0.07 0.54 0.26 -0.55 8.29 8.61 1x6aA12 TYR 37 HA 0.02 0.00 0.91 -0.75 4.56 4.73 1x6aA12 TYR 37 HB2 0.09 0.04 -0.02 -0.04 3.06 3.13 1x6aA12 TYR 37 HB3 0.16 0.06 -0.04 -0.04 2.98 3.12 1x6aA12 TYR 37 HD2 0.13 -0.02 -0.07 -0.04 7.15 7.15 1x6aA12 TYR 37 HE2 0.24 0.05 -0.06 -0.04 6.85 7.04 1x6aA12 HIS 38 H 0.20 0.10 0.11 -0.55 8.41 8.27 1x6aA12 HIS 38 HA 0.11 0.20 0.48 -0.75 4.63 4.67 1x6aA12 HIS 38 HB2 0.10 0.01 0.03 -0.04 3.26 3.36 1x6aA12 HIS 38 HB3 0.07 -0.07 -0.04 -0.04 3.20 3.12 1x6aA12 HIS 38 HD2 0.04 0.02 0.07 -0.04 6.97 7.06 1x6aA12 HIS 38 HE1 0.02 0.05 -0.06 -0.04 7.75 7.72 1x6aA12 PRO 39 HA 0.07 0.09 0.27 -0.51 4.44 4.36 1x6aA12 PRO 39 HB2 0.02 0.04 0.01 -0.04 2.28 2.32 1x6aA12 PRO 39 HB3 0.02 0.02 -0.10 -0.04 2.02 1.91 1x6aA12 PRO 39 HG2 0.05 0.02 -0.03 -0.04 2.03 2.02 1x6aA12 PRO 39 HG3 0.04 0.12 -0.07 -0.04 2.03 2.08 1x6aA12 PRO 39 HD2 0.23 0.06 0.20 -0.04 3.68 4.13 1x6aA12 PRO 39 HD3 0.17 0.31 0.21 -0.04 3.65 4.30 1x6aA12 GLU 40 H 0.12 0.05 -0.60 -0.55 8.60 7.61 1x6aA12 GLU 40 HA 0.05 0.20 0.72 -0.75 4.29 4.51 1x6aA12 GLU 40 HB2 -0.02 0.00 -0.04 -0.04 2.09 1.99 1x6aA12 GLU 40 HB3 0.00 0.04 0.13 -0.04 1.99 2.12 1x6aA12 GLU 40 HG2 0.01 0.07 -0.12 -0.04 2.34 2.26 1x6aA12 GLU 40 HG3 0.01 -0.10 -0.21 -0.04 2.34 2.00 1x6aA12 CYS 41 H 0.15 0.28 -0.22 -0.55 8.50 8.16 1x6aA12 CYS 41 HA 0.07 0.22 0.58 -0.75 4.58 4.70 1x6aA12 CYS 41 HB2 0.24 -0.11 -0.02 -0.04 2.97 3.03 1x6aA12 CYS 41 HB3 0.13 0.03 0.10 -0.04 2.97 3.19 1x6aA12 PHE 42 H 0.21 0.12 -0.04 -0.55 8.34 8.08 1x6aA12 PHE 42 HA -0.14 0.10 0.70 -0.75 4.62 4.53 1x6aA12 PHE 42 HB2 0.00 0.03 0.01 -0.04 3.15 3.15 1x6aA12 PHE 42 HB3 -0.03 0.15 0.10 -0.04 3.06 3.24 1x6aA12 PHE 42 HD2 -0.18 0.02 -0.18 -0.04 7.28 6.90 1x6aA12 PHE 42 HE2 -0.41 -0.01 -0.19 -0.04 7.38 6.73 1x6aA12 PHE 42 HZ -1.17 -0.04 -0.17 -0.04 7.32 5.89 1x6aA12 ALA 43 H -0.30 0.27 0.02 -0.55 8.40 7.85 1x6aA12 ALA 43 HA -0.11 0.07 0.51 -0.75 4.34 4.06 1x6aA12 ALA 43 HB3 -0.04 0.04 -0.50 -0.04 1.41 0.86 1x6aA12 CYS 44 H -0.06 0.61 -0.02 -0.55 8.50 8.49 1x6aA12 CYS 44 HA -0.05 0.05 0.33 -0.75 4.58 4.15 1x6aA12 CYS 44 HB2 0.02 0.05 0.07 -0.04 2.97 3.07 1x6aA12 CYS 44 HB3 0.02 -0.07 0.07 -0.04 2.97 2.95 1x6aA12 MET 45 H -0.09 0.74 0.34 -0.55 8.47 8.91 1x6aA12 MET 45 HA -0.05 0.12 0.26 -0.75 4.52 4.10 1x6aA12 MET 45 HB2 -0.17 -0.06 0.30 -0.04 2.15 2.17 1x6aA12 MET 45 HB3 -0.07 -0.08 0.24 -0.04 2.03 2.08 1x6aA12 MET 45 HG2 -0.06 0.04 0.09 -0.04 2.63 2.66 1x6aA12 MET 45 HG3 -0.07 0.01 0.09 -0.04 2.56 2.56 1x6aA12 MET 45 HE3 0.07 -0.02 -0.05 -0.04 2.10 2.06 1x6aA12 SER 46 H 0.22 0.09 0.01 -0.55 8.46 8.24 1x6aA12 SER 46 HA 0.09 0.10 0.27 -0.75 4.49 4.20 1x6aA12 SER 46 HB2 0.29 0.00 0.13 -0.04 3.95 4.33 1x6aA12 SER 46 HB3 0.09 -0.14 0.10 -0.04 3.93 3.95 1x6aA12 CYS 47 H 0.06 -0.05 -0.17 -0.55 8.50 7.79 1x6aA12 CYS 47 HA 0.02 0.18 0.55 -0.75 4.58 4.58 1x6aA12 CYS 47 HB2 0.01 0.06 0.12 -0.04 2.97 3.13 1x6aA12 CYS 47 HB3 0.02 -0.08 0.06 -0.04 2.97 2.94 1x6aA12 LYS 48 H 0.01 0.41 -0.34 -0.55 8.42 7.95 1x6aA12 LYS 48 HA -0.01 0.11 0.21 -0.75 4.32 3.88 1x6aA12 LYS 48 HB2 0.00 0.09 -0.10 -0.04 1.87 1.82 1x6aA12 LYS 48 HB3 -0.00 -0.07 0.10 -0.04 1.79 1.78 1x6aA12 LYS 48 HG2 0.01 0.16 -0.17 -0.04 1.46 1.42 1x6aA12 LYS 48 HG3 0.00 -0.07 -0.06 -0.04 1.46 1.30 1x6aA12 LYS 48 HD2 -0.00 -0.08 0.01 -0.04 1.69 1.57 1x6aA12 LYS 48 HD3 -0.01 0.04 0.06 -0.04 1.68 1.72 1x6aA12 LYS 48 HE2 0.00 0.12 0.04 -0.04 2.99 3.11 1x6aA12 LYS 48 HE3 0.00 -0.05 0.00 -0.04 2.99 2.90 1x6aA12 VAL 49 H 0.00 -0.03 -0.64 -0.55 8.24 7.03 1x6aA12 VAL 49 HA 0.01 0.09 0.46 -0.75 4.13 3.93 1x6aA12 VAL 49 HB 0.01 0.06 0.05 -0.04 2.12 2.19 1x6aA12 VAL 49 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 1x6aA12 VAL 49 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 1x6aA12 ILE 50 H 0.01 0.10 0.16 -0.55 8.25 7.97 1x6aA12 ILE 50 HA 0.01 0.19 0.45 -0.75 4.18 4.08 1x6aA12 ILE 50 HB 0.02 -0.07 0.09 -0.04 1.89 1.90 1x6aA12 ILE 50 HG12 0.02 0.00 0.04 -0.04 1.49 1.51 1x6aA12 ILE 50 HG13 0.02 -0.01 0.01 -0.04 1.21 1.19 1x6aA12 ILE 50 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 1x6aA12 ILE 50 HD13 0.03 -0.00 -0.25 -0.04 0.88 0.62 1x6aA12 ILE 51 H 0.05 0.84 0.29 -0.55 8.25 8.88 1x6aA12 ILE 51 HA 0.06 0.03 0.74 -0.75 4.18 4.26 1x6aA12 ILE 51 HB -0.14 0.01 -0.32 -0.04 1.89 1.41 1x6aA12 ILE 51 HG12 -0.00 -0.02 -0.08 -0.04 1.49 1.34 1x6aA12 ILE 51 HG13 -0.07 0.06 -0.34 -0.04 1.21 0.82 1x6aA12 ILE 51 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.80 1x6aA12 ILE 51 HD13 -0.19 -0.01 -0.37 -0.04 0.88 0.27 1x6aA12 GLU 52 H 0.11 0.08 0.16 -0.55 8.60 8.40 1x6aA12 GLU 52 HA 0.09 0.26 0.73 -0.75 4.29 4.61 1x6aA12 GLU 52 HB2 0.06 -0.08 -0.06 -0.04 2.09 1.97 1x6aA12 GLU 52 HB3 0.05 0.02 0.01 -0.04 1.99 2.02 1x6aA12 GLU 52 HG2 0.04 0.07 -0.08 -0.04 2.34 2.33 1x6aA12 GLU 52 HG3 0.06 0.02 -0.51 -0.04 2.34 1.87 1x6aA12 ASP 53 H 0.04 0.24 0.06 -0.55 8.40 8.19 1x6aA12 ASP 53 HA 0.09 0.13 0.54 -0.75 4.63 4.63 1x6aA12 ASP 53 HB2 0.00 -0.00 0.12 -0.04 2.71 2.79 1x6aA12 ASP 53 HB3 0.02 0.03 0.20 -0.04 2.70 2.91 1x6aA12 GLY 54 H 0.09 0.22 -0.59 -0.55 8.43 7.60 1x6aA12 GLY 54 HA2 0.05 0.13 0.47 -0.51 4.01 4.16 1x6aA12 GLY 54 HA3 0.05 -0.00 0.23 -0.51 4.01 3.77 1x6aA12 ASP 55 H 0.11 0.10 0.12 -0.55 8.40 8.17 1x6aA12 ASP 55 HA 0.06 0.19 0.71 -0.75 4.63 4.84 1x6aA12 ASP 55 HB2 0.08 -0.07 0.18 -0.04 2.71 2.85 1x6aA12 ASP 55 HB3 0.12 0.04 0.21 -0.04 2.70 3.03 1x6aA12 ALA 56 H 0.11 0.19 0.26 -0.55 8.40 8.41 1x6aA12 ALA 56 HA 0.11 0.21 0.66 -0.75 4.34 4.56 1x6aA12 ALA 56 HB3 0.04 0.02 0.06 -0.04 1.41 1.50 1x6aA12 TYR 57 H -0.04 0.32 0.18 -0.55 8.29 8.21 1x6aA12 TYR 57 HA 0.00 0.18 0.76 -0.75 4.56 4.75 1x6aA12 TYR 57 HB2 -0.07 0.07 0.08 -0.04 3.06 3.10 1x6aA12 TYR 57 HB3 0.03 -0.03 -0.23 -0.04 2.98 2.71 1x6aA12 TYR 57 HD2 0.15 -0.02 -0.23 -0.04 7.15 7.00 1x6aA12 TYR 57 HE2 0.13 -0.03 -0.06 -0.04 6.85 6.85 1x6aA12 ALA 58 H 0.11 0.37 0.14 -0.55 8.40 8.47 1x6aA12 ALA 58 HA -0.22 0.10 0.69 -0.75 4.34 4.15 1x6aA12 ALA 58 HB3 -0.58 0.03 -0.07 -0.04 1.41 0.75 1x6aA12 LEU 59 H -0.03 0.15 0.15 -0.55 8.37 8.09 1x6aA12 LEU 59 HA 0.08 0.16 0.88 -0.75 4.35 4.72 1x6aA12 LEU 59 HB2 0.15 -0.10 0.11 -0.04 1.64 1.76 1x6aA12 LEU 59 HB3 0.10 0.10 -0.04 -0.04 1.64 1.76 1x6aA12 LEU 59 HG 0.24 -0.09 -0.08 -0.04 1.64 1.67 1x6aA12 LEU 59 HD13 0.27 0.06 0.03 -0.04 0.93 1.26 1x6aA12 LEU 59 HD23 0.33 -0.01 -0.13 -0.04 0.89 1.05 1x6aA12 VAL 60 H 0.06 0.30 0.24 -0.55 8.24 8.29 1x6aA12 VAL 60 HA 0.04 0.12 0.74 -0.75 4.13 4.28 1x6aA12 VAL 60 HB 0.06 0.17 0.12 -0.04 2.12 2.43 1x6aA12 VAL 60 HG13 0.05 -0.05 0.09 -0.04 0.97 1.02 1x6aA12 VAL 60 HG23 0.21 0.01 -0.26 -0.04 0.95 0.87 1x6aA12 GLN 61 H -0.02 0.11 0.15 -0.55 8.47 8.16 1x6aA12 GLN 61 HA 0.04 0.08 0.50 -0.75 4.36 4.22 1x6aA12 GLN 61 HB2 -0.22 -0.07 0.15 -0.04 2.15 1.97 1x6aA12 GLN 61 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 1x6aA12 GLN 61 HG2 -0.05 0.03 0.05 -0.04 2.40 2.39 1x6aA12 GLN 61 HG3 -0.00 0.03 0.06 -0.04 2.39 2.43 1x6aA12 GLN 61 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1x6aA12 GLN 61 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 1x6aA12 HIS 62 H -0.12 -0.00 -0.04 -0.55 8.41 7.70 1x6aA12 HIS 62 HA 0.01 0.09 0.51 -0.75 4.63 4.49 1x6aA12 HIS 62 HB2 0.03 -0.02 0.01 -0.04 3.26 3.24 1x6aA12 HIS 62 HB3 0.01 0.04 -0.02 -0.04 3.20 3.19 1x6aA12 HIS 62 HD2 0.05 0.02 -0.01 -0.04 6.97 6.99 1x6aA12 HIS 62 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1x6aA12 ALA 63 H 0.07 0.13 0.10 -0.55 8.40 8.15 1x6aA12 ALA 63 HA -0.02 0.12 0.36 -0.75 4.34 4.05 1x6aA12 ALA 63 HB3 -0.03 0.01 0.17 -0.04 1.41 1.52 1x6aA12 THR 64 H -0.04 0.73 0.15 -0.55 8.28 8.56 1x6aA12 THR 64 HA -0.19 0.12 0.81 -0.75 4.39 4.38 1x6aA12 THR 64 HB -0.23 -0.01 -0.08 -0.04 4.32 3.95 1x6aA12 THR 64 HG23 -0.39 0.01 -0.00 -0.04 1.22 0.79 1x6aA12 LEU 65 H -0.33 0.18 0.22 -0.55 8.37 7.89 1x6aA12 LEU 65 HA -0.23 0.22 0.91 -0.75 4.35 4.50 1x6aA12 LEU 65 HB2 -0.27 0.02 0.01 -0.04 1.64 1.36 1x6aA12 LEU 65 HB3 -0.31 0.06 0.18 -0.04 1.64 1.53 1x6aA12 LEU 65 HG -0.38 -0.03 -0.29 -0.04 1.64 0.91 1x6aA12 LEU 65 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.65 1x6aA12 LEU 65 HD23 -1.08 0.00 -0.06 -0.04 0.89 -0.30 1x6aA12 TYR 66 H -0.04 0.38 0.28 -0.55 8.29 8.36 1x6aA12 TYR 66 HA -0.02 -0.00 0.91 -0.75 4.56 4.70 1x6aA12 TYR 66 HB2 0.12 0.09 -0.03 -0.04 3.06 3.21 1x6aA12 TYR 66 HB3 0.07 -0.08 0.02 -0.04 2.98 2.95 1x6aA12 TYR 66 HD2 0.11 -0.05 -0.01 -0.04 7.15 7.15 1x6aA12 TYR 66 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 1x6aA12 CYS 67 H 0.16 0.06 0.20 -0.55 8.50 8.37 1x6aA12 CYS 67 HA 0.08 0.38 0.82 -0.75 4.58 5.10 1x6aA12 CYS 67 HB2 0.05 0.11 0.18 -0.04 2.97 3.27 1x6aA12 CYS 67 HB3 0.05 0.02 0.13 -0.04 2.97 3.13 1x6aA12 GLY 68 H 0.08 0.53 0.10 -0.55 8.43 8.59 1x6aA12 GLY 68 HA2 0.07 0.10 0.12 -0.51 4.01 3.79 1x6aA12 GLY 68 HA3 0.05 0.10 0.24 -0.51 4.01 3.89 1x6aA12 LYS 69 H 0.04 0.08 -0.15 -0.55 8.42 7.83 1x6aA12 LYS 69 HA 0.02 0.16 0.41 -0.75 4.32 4.15 1x6aA12 LYS 69 HB2 0.02 -0.09 0.06 -0.04 1.87 1.81 1x6aA12 LYS 69 HB3 0.00 0.10 -0.02 -0.04 1.79 1.84 1x6aA12 LYS 69 HG2 0.01 0.08 0.01 -0.04 1.46 1.52 1x6aA12 LYS 69 HG3 0.02 -0.09 0.05 -0.04 1.46 1.41 1x6aA12 LYS 69 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 1x6aA12 LYS 69 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 1x6aA12 LYS 69 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 1x6aA12 LYS 69 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1x6aA12 CYS 70 H 0.03 -0.01 -0.17 -0.55 8.50 7.80 1x6aA12 CYS 70 HA -0.06 0.12 0.42 -0.75 4.58 4.30 1x6aA12 CYS 70 HB2 0.05 -0.18 0.19 -0.04 2.97 2.99 1x6aA12 CYS 70 HB3 -0.10 0.04 0.07 -0.04 2.97 2.94 1x6aA12 HIS 71 H 0.14 0.68 -0.20 -0.55 8.41 8.48 1x6aA12 HIS 71 HA -0.04 0.04 0.42 -0.75 4.63 4.30 1x6aA12 HIS 71 HB2 0.10 -0.06 -0.12 -0.04 3.26 3.15 1x6aA12 HIS 71 HB3 0.03 0.08 -0.09 -0.04 3.20 3.19 1x6aA12 HIS 71 HD2 0.25 -0.03 -0.09 -0.04 6.97 7.06 1x6aA12 HIS 71 HE1 0.02 0.03 -0.07 -0.04 7.75 7.69 1x6aA12 ASN 72 H 0.05 0.42 -0.26 -0.55 8.53 8.20 1x6aA12 ASN 72 HA -0.02 0.01 0.31 -0.75 4.76 4.31 1x6aA12 ASN 72 HB2 0.03 0.07 0.14 -0.04 2.88 3.08 1x6aA12 ASN 72 HB3 -0.00 0.09 0.09 -0.04 2.79 2.93 1x6aA12 ASN 72 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.95 1x6aA12 ASN 72 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 1x6aA12 GLU 73 H -0.09 0.16 -0.83 -0.55 8.60 7.29 1x6aA12 GLU 73 HA -0.07 0.14 0.83 -0.75 4.29 4.44 1x6aA12 GLU 73 HB2 -0.06 -0.01 0.02 -0.04 2.09 2.00 1x6aA12 GLU 73 HB3 -0.10 0.06 0.15 -0.04 1.99 2.06 1x6aA12 GLU 73 HG2 -0.08 0.02 -0.14 -0.04 2.34 2.10 1x6aA12 GLU 73 HG3 -0.05 0.00 0.06 -0.04 2.34 2.31 1x6aA12 VAL 74 H -0.20 0.42 0.16 -0.55 8.24 8.07 1x6aA12 VAL 74 HA -0.15 0.06 0.35 -0.75 4.13 3.64 1x6aA12 VAL 74 HB -0.34 0.06 0.17 -0.04 2.12 1.96 1x6aA12 VAL 74 HG13 -0.32 0.01 -0.06 -0.04 0.97 0.56 1x6aA12 VAL 74 HG23 -0.21 -0.02 0.04 -0.04 0.95 0.72 1x6aA12 VAL 75 H -0.23 0.29 -0.46 -0.55 8.24 7.29 1x6aA12 VAL 75 HA -0.14 0.01 0.42 -0.75 4.13 3.66 1x6aA12 VAL 75 HB -0.07 -0.06 0.02 -0.04 2.12 1.98 1x6aA12 VAL 75 HG13 -0.24 -0.00 -0.04 -0.04 0.97 0.64 1x6aA12 VAL 75 HG23 -0.08 -0.01 -0.21 -0.04 0.95 0.60 1x6aA12 SER 76 H -0.09 0.42 -0.47 -0.55 8.46 7.77 1x6aA12 SER 76 HA -0.04 -0.06 0.56 -0.75 4.49 4.20 1x6aA12 SER 76 HB2 -0.05 -0.05 0.12 -0.04 3.95 3.93 1x6aA12 SER 76 HB3 -0.06 0.10 0.10 -0.04 3.93 4.03 1x6aA12 GLY 77 H -0.03 0.01 0.15 -0.55 8.43 8.01 1x6aA12 GLY 77 HA2 -0.02 0.08 0.39 -0.51 4.01 3.96 1x6aA12 GLY 77 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.78 1x6aA12 PRO 78 HA -0.01 0.08 0.38 -0.51 4.44 4.37 1x6aA12 PRO 78 HB2 -0.00 0.12 0.04 -0.04 2.28 2.39 1x6aA12 PRO 78 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1x6aA12 PRO 78 HG2 -0.00 0.01 0.00 -0.04 2.03 1.99 1x6aA12 PRO 78 HG3 0.00 0.01 0.06 -0.04 2.03 2.05 1x6aA12 PRO 78 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1x6aA12 PRO 78 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1x6aA12 SER 79 H -0.01 0.08 0.16 -0.55 8.46 8.15 1x6aA12 SER 79 HA -0.01 0.09 0.64 -0.75 4.49 4.46 1x6aA12 SER 79 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1x6aA12 SER 79 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 1x6aA12 SER 80 H -0.01 0.07 0.13 -0.55 8.46 8.11 1x6aA12 SER 80 HA -0.00 0.10 0.44 -0.75 4.49 4.26 1x6aA12 SER 80 HB2 -0.00 0.01 0.13 -0.04 3.95 4.04 1x6aA12 SER 80 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.92 1x6aA12 GLY 81 H -0.00 0.08 0.05 -0.55 8.43 8.01 1x6aA12 GLY 81 HA2 -0.00 0.12 0.28 -0.51 4.01 3.89 1x6aA12 GLY 81 HA3 -0.00 0.10 0.16 -0.51 4.01 3.76