============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 7 1.000 -6.353 -5.112 -3.660 -99.200 -91.000 PHE 24 1.000 5.675 -0.229 -3.627 -99.200 -91.000 TRP 41 1.040 -1.560 1.193 2.853 -99.200 -91.000 TRP6 41 1.020 -0.769 0.684 0.713 -99.200 -91.000 PHE 42 1.000 3.995 -6.288 7.643 -99.200 -91.000 TRP 46 1.040 11.114 -4.730 10.643 -99.200 -91.000 TRP6 46 1.020 10.409 -3.434 12.477 -99.200 -91.000 HIS 56 0.900 11.452 5.903 4.118 -99.200 -91.000 HIS 60 0.900 0.315 12.093 1.428 -99.200 -91.000 TYR 63 0.840 -13.513 9.589 0.330 -99.200 -91.000 TYR 70 0.840 -12.356 5.658 0.793 -99.200 -91.000 PHE 72 1.000 -5.905 4.218 1.998 -99.200 -91.000 HIS 75 0.900 3.561 10.243 -3.400 -99.200 -91.000 PHE 83 1.000 12.368 -0.102 4.192 -99.200 -91.000 TYR 87 0.840 6.523 -0.978 1.222 -99.200 -91.000 PHE 97 1.000 -9.171 -10.394 3.292 -99.200 -91.000 PHE 102 1.000 2.353 -2.884 -2.278 -99.200 -91.000 HIS 107 0.900 18.668 -3.753 -7.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avgA16 ASP 1 H 0.01 0.00 0.01 -0.55 8.40 7.87 2avgA16 ASP 1 HA 0.02 -0.23 -0.11 -0.75 4.63 3.56 2avgA16 ASP 1 HB2 0.02 -0.13 0.05 -0.04 2.71 2.61 2avgA16 ASP 1 HB3 0.04 0.06 0.26 -0.04 2.70 3.02 2avgA16 ASP 2 H 0.02 -0.01 -0.00 -0.55 8.40 7.86 2avgA16 ASP 2 HA 0.01 0.22 0.70 -0.75 4.63 4.81 2avgA16 ASP 2 HB2 0.01 0.03 0.09 -0.04 2.71 2.79 2avgA16 ASP 2 HB3 0.02 -0.09 0.09 -0.04 2.70 2.68 2avgA16 PRO 3 HA 0.02 0.06 0.35 -0.51 4.44 4.36 2avgA16 PRO 3 HB2 0.02 0.04 0.18 -0.04 2.28 2.48 2avgA16 PRO 3 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2avgA16 PRO 3 HG2 0.01 0.04 0.08 -0.04 2.03 2.13 2avgA16 PRO 3 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 2avgA16 PRO 3 HD2 0.02 0.10 0.13 -0.04 3.68 3.89 2avgA16 PRO 3 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 2avgA16 ILE 4 H 0.03 0.81 -0.09 -0.55 8.25 8.46 2avgA16 ILE 4 HA 0.04 0.09 0.57 -0.75 4.18 4.13 2avgA16 ILE 4 HB 0.04 -0.05 0.14 -0.04 1.89 1.98 2avgA16 ILE 4 HG12 0.05 -0.03 -0.09 -0.04 1.49 1.37 2avgA16 ILE 4 HG13 0.05 -0.02 -0.08 -0.04 1.21 1.12 2avgA16 ILE 4 HG23 0.07 -0.02 -0.36 -0.04 0.93 0.58 2avgA16 ILE 4 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 2avgA16 GLY 5 H 0.04 0.03 0.05 -0.55 8.43 8.00 2avgA16 GLY 5 HA2 0.05 0.02 0.22 -0.51 4.01 3.79 2avgA16 GLY 5 HA3 0.05 0.25 0.55 -0.51 4.01 4.36 2avgA16 LEU 6 H 0.06 0.01 0.03 -0.55 8.37 7.92 2avgA16 LEU 6 HA 0.10 0.12 0.18 -0.75 4.35 4.00 2avgA16 LEU 6 HB2 0.05 -0.09 0.04 -0.04 1.64 1.59 2avgA16 LEU 6 HB3 0.06 0.04 -0.11 -0.04 1.64 1.59 2avgA16 LEU 6 HG 0.07 0.00 -0.13 -0.04 1.64 1.54 2avgA16 LEU 6 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2avgA16 LEU 6 HD23 -0.00 -0.05 -0.27 -0.04 0.89 0.53 2avgA16 PHE 7 H 0.18 0.01 -0.40 -0.55 8.34 7.59 2avgA16 PHE 7 HA -0.03 0.24 0.77 -0.75 4.62 4.84 2avgA16 PHE 7 HB2 -0.06 -0.08 0.02 -0.04 3.15 2.99 2avgA16 PHE 7 HB3 -0.04 0.04 0.05 -0.04 3.06 3.07 2avgA16 PHE 7 HD2 -0.08 -0.01 -0.20 -0.04 7.28 6.95 2avgA16 PHE 7 HE2 -0.15 0.00 -0.19 -0.04 7.38 7.00 2avgA16 PHE 7 HZ -0.15 0.01 -0.22 -0.04 7.32 6.92 2avgA16 VAL 8 H 0.00 0.52 0.17 -0.55 8.24 8.39 2avgA16 VAL 8 HA 0.02 0.10 0.51 -0.75 4.13 4.00 2avgA16 VAL 8 HB 0.01 -0.08 -0.13 -0.04 2.12 1.87 2avgA16 VAL 8 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.84 2avgA16 VAL 8 HG23 0.06 0.03 -0.13 -0.04 0.95 0.87 2avgA16 MET 9 H -0.19 0.39 0.13 -0.55 8.47 8.25 2avgA16 MET 9 HA -0.11 0.13 0.50 -0.75 4.52 4.28 2avgA16 MET 9 HB2 -0.05 0.09 -0.14 -0.04 2.15 2.00 2avgA16 MET 9 HB3 -0.09 -0.15 -0.02 -0.04 2.03 1.74 2avgA16 MET 9 HG2 -0.05 -0.05 -0.09 -0.04 2.63 2.39 2avgA16 MET 9 HG3 -0.10 0.12 -0.26 -0.04 2.56 2.28 2avgA16 MET 9 HE3 -0.02 0.01 0.03 -0.04 2.10 2.08 2avgA16 ARG 10 H -0.15 0.19 0.11 -0.55 8.46 8.06 2avgA16 ARG 10 HA -0.53 0.18 1.00 -0.75 4.34 4.23 2avgA16 ARG 10 HB2 0.06 0.10 0.06 -0.04 1.90 2.08 2avgA16 ARG 10 HB3 -0.08 -0.03 -0.02 -0.04 1.80 1.62 2avgA16 ARG 10 HG2 -0.01 -0.05 0.09 -0.04 1.67 1.66 2avgA16 ARG 10 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.63 2avgA16 ARG 10 HD2 0.22 0.00 0.02 -0.04 3.22 3.42 2avgA16 ARG 10 HD3 0.07 -0.02 0.02 -0.04 3.22 3.25 2avgA16 PRO 11 HA -0.20 0.01 0.68 -0.51 4.44 4.42 2avgA16 PRO 11 HB2 -1.97 0.12 0.04 -0.04 2.28 0.43 2avgA16 PRO 11 HB3 -0.45 -0.23 0.16 -0.04 2.02 1.46 2avgA16 PRO 11 HG2 -0.76 -0.00 -0.01 -0.04 2.03 1.21 2avgA16 PRO 11 HG3 -0.17 0.05 -0.27 -0.04 2.03 1.60 2avgA16 PRO 11 HD2 -0.12 0.07 0.21 -0.04 3.68 3.79 2avgA16 PRO 11 HD3 -0.32 0.13 0.35 -0.04 3.65 3.77 2avgA16 GLN 12 H -0.05 0.05 0.27 -0.55 8.47 8.20 2avgA16 GLN 12 HA 0.06 0.18 0.79 -0.75 4.36 4.63 2avgA16 GLN 12 HB2 0.08 -0.05 0.08 -0.04 2.15 2.21 2avgA16 GLN 12 HB3 0.04 0.00 0.15 -0.04 2.02 2.17 2avgA16 GLN 12 HG2 0.02 -0.02 0.07 -0.04 2.40 2.42 2avgA16 GLN 12 HG3 -0.01 0.03 0.18 -0.04 2.39 2.55 2avgA16 GLN 12 HE21 -0.01 0.04 0.08 -0.04 6.97 7.03 2avgA16 GLN 12 HE22 -0.00 -0.04 0.05 -0.04 7.69 7.66 2avgA16 ASP 13 H 0.13 0.06 0.12 -0.55 8.40 8.16 2avgA16 ASP 13 HA 0.31 -0.02 0.38 -0.75 4.63 4.54 2avgA16 ASP 13 HB2 0.17 -0.01 0.38 -0.04 2.71 3.20 2avgA16 ASP 13 HB3 0.15 -0.19 0.21 -0.04 2.70 2.84 2avgA16 GLY 14 H 0.18 0.25 0.22 -0.55 8.43 8.54 2avgA16 GLY 14 HA2 0.09 -0.02 0.45 -0.51 4.01 4.03 2avgA16 GLY 14 HA3 0.13 0.15 0.43 -0.51 4.01 4.21 2avgA16 GLU 15 H 0.05 0.23 0.18 -0.55 8.60 8.52 2avgA16 GLU 15 HA 0.13 0.13 1.02 -0.75 4.29 4.82 2avgA16 GLU 15 HB2 0.02 -0.01 0.20 -0.04 2.09 2.27 2avgA16 GLU 15 HB3 0.10 0.07 0.07 -0.04 1.99 2.19 2avgA16 GLU 15 HG2 0.17 0.00 0.04 -0.04 2.34 2.52 2avgA16 GLU 15 HG3 0.11 -0.05 -0.04 -0.04 2.34 2.33 2avgA16 VAL 16 H 0.08 0.53 0.13 -0.55 8.24 8.43 2avgA16 VAL 16 HA -0.11 0.21 0.98 -0.75 4.13 4.45 2avgA16 VAL 16 HB -0.02 0.02 0.21 -0.04 2.12 2.28 2avgA16 VAL 16 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 2avgA16 VAL 16 HG23 0.07 0.01 -0.36 -0.04 0.95 0.63 2avgA16 THR 17 H -0.05 0.16 0.21 -0.55 8.28 8.05 2avgA16 THR 17 HA 0.09 0.08 0.80 -0.75 4.39 4.61 2avgA16 THR 17 HB 0.01 0.08 -0.18 -0.04 4.32 4.19 2avgA16 THR 17 HG23 0.05 0.04 0.08 -0.04 1.22 1.35 2avgA16 VAL 18 H 0.06 0.64 0.14 -0.55 8.24 8.53 2avgA16 VAL 18 HA 0.02 0.11 0.61 -0.75 4.13 4.12 2avgA16 VAL 18 HB 0.01 0.04 0.21 -0.04 2.12 2.34 2avgA16 VAL 18 HG13 -0.03 0.07 -0.04 -0.04 0.97 0.93 2avgA16 VAL 18 HG23 0.02 0.04 -0.15 -0.04 0.95 0.83 2avgA16 GLY 19 H 0.01 0.07 0.29 -0.55 8.43 8.25 2avgA16 GLY 19 HA2 -0.01 0.02 0.30 -0.51 4.01 3.82 2avgA16 GLY 19 HA3 -0.00 0.23 0.78 -0.51 4.01 4.51 2avgA16 GLY 20 H 0.01 0.33 0.06 -0.55 8.43 8.28 2avgA16 GLY 20 HA2 -0.01 0.27 0.95 -0.51 4.01 4.71 2avgA16 GLY 20 HA3 -0.01 -0.07 0.51 -0.51 4.01 3.93 2avgA16 SER 21 H -0.02 0.28 0.30 -0.55 8.46 8.47 2avgA16 SER 21 HA 0.00 -0.06 0.75 -0.75 4.49 4.44 2avgA16 SER 21 HB2 -0.04 0.10 0.02 -0.04 3.95 4.00 2avgA16 SER 21 HB3 -0.01 0.11 -0.03 -0.04 3.93 3.96 2avgA16 ILE 22 H -0.07 0.77 0.35 -0.55 8.25 8.75 2avgA16 ILE 22 HA -0.21 0.09 0.42 -0.75 4.18 3.73 2avgA16 ILE 22 HB -0.10 -0.03 -0.10 -0.04 1.89 1.62 2avgA16 ILE 22 HG12 -0.46 -0.02 -0.16 -0.04 1.49 0.80 2avgA16 ILE 22 HG13 -1.41 0.03 -0.18 -0.04 1.21 -0.40 2avgA16 ILE 22 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.65 2avgA16 ILE 22 HD13 -0.23 0.03 0.02 -0.04 0.88 0.66 2avgA16 THR 23 H -0.51 0.25 0.10 -0.55 8.28 7.57 2avgA16 THR 23 HA -0.34 0.16 0.91 -0.75 4.39 4.36 2avgA16 THR 23 HB -0.18 -0.03 0.06 -0.04 4.32 4.13 2avgA16 THR 23 HG23 -0.18 0.05 -0.02 -0.04 1.22 1.04 2avgA16 PHE 24 H -0.25 0.32 0.24 -0.55 8.34 8.10 2avgA16 PHE 24 HA -0.21 0.23 0.96 -0.75 4.62 4.85 2avgA16 PHE 24 HB2 -0.18 -0.09 0.03 -0.04 3.15 2.87 2avgA16 PHE 24 HB3 -0.39 0.06 0.05 -0.04 3.06 2.73 2avgA16 PHE 24 HD2 -0.34 -0.00 -0.02 -0.04 7.28 6.87 2avgA16 PHE 24 HE2 -0.32 0.12 -0.12 -0.04 7.38 7.01 2avgA16 PHE 24 HZ 0.10 -0.06 -0.26 -0.04 7.32 7.06 2avgA16 SER 25 H -0.03 0.27 0.17 -0.55 8.46 8.34 2avgA16 SER 25 HA 0.04 0.16 0.77 -0.75 4.49 4.71 2avgA16 SER 25 HB2 -0.03 0.00 -0.03 -0.04 3.95 3.85 2avgA16 SER 25 HB3 -0.00 0.00 -0.08 -0.04 3.93 3.81 2avgA16 ALA 26 H 0.26 0.80 0.21 -0.55 8.40 9.12 2avgA16 ALA 26 HA -0.07 0.26 0.95 -0.75 4.34 4.72 2avgA16 ALA 26 HB3 0.31 -0.02 0.03 -0.04 1.41 1.70 2avgA16 ARG 27 H -0.13 0.57 0.24 -0.55 8.46 8.58 2avgA16 ARG 27 HA 0.13 0.19 0.88 -0.75 4.34 4.78 2avgA16 ARG 27 HB2 -0.04 -0.09 0.06 -0.04 1.90 1.80 2avgA16 ARG 27 HB3 0.04 0.02 -0.12 -0.04 1.80 1.69 2avgA16 ARG 27 HG2 0.04 -0.02 -0.23 -0.04 1.67 1.42 2avgA16 ARG 27 HG3 -0.01 -0.01 -0.27 -0.04 1.67 1.35 2avgA16 ARG 27 HD2 -0.01 0.01 -0.16 -0.04 3.22 3.02 2avgA16 ARG 27 HD3 -0.02 0.05 -0.19 -0.04 3.22 3.02 2avgA16 VAL 28 H 0.23 0.65 0.33 -0.55 8.24 8.90 2avgA16 VAL 28 HA 0.11 0.47 1.22 -0.75 4.13 5.18 2avgA16 VAL 28 HB 0.27 -0.03 0.10 -0.04 2.12 2.42 2avgA16 VAL 28 HG13 0.08 0.02 -0.10 -0.04 0.97 0.93 2avgA16 VAL 28 HG23 0.08 0.02 -0.23 -0.04 0.95 0.78 2avgA16 ALA 29 H 0.13 0.44 0.23 -0.55 8.40 8.65 2avgA16 ALA 29 HA 0.15 0.29 0.58 -0.75 4.34 4.60 2avgA16 ALA 29 HB3 0.10 0.03 -0.21 -0.04 1.41 1.29 2avgA16 GLY 30 H 0.23 0.61 0.23 -0.55 8.43 8.95 2avgA16 GLY 30 HA2 0.75 0.01 0.49 -0.51 4.01 4.75 2avgA16 GLY 30 HA3 0.26 -0.07 0.26 -0.51 4.01 3.95 2avgA16 ALA 31 H 0.12 0.07 -0.01 -0.55 8.40 8.03 2avgA16 ALA 31 HA 0.07 0.04 0.25 -0.75 4.34 3.94 2avgA16 ALA 31 HB3 0.08 0.04 -0.26 -0.04 1.41 1.23 2avgA16 SER 32 H 0.05 0.14 0.07 -0.55 8.46 8.17 2avgA16 SER 32 HA 0.05 0.17 0.84 -0.75 4.49 4.80 2avgA16 SER 32 HB2 0.03 0.00 0.02 -0.04 3.95 3.96 2avgA16 SER 32 HB3 0.03 0.03 0.05 -0.04 3.93 4.00 2avgA16 LEU 33 H 0.05 0.37 0.08 -0.55 8.37 8.32 2avgA16 LEU 33 HA 0.03 0.08 0.72 -0.75 4.35 4.42 2avgA16 LEU 33 HB2 0.03 -0.26 0.13 -0.04 1.64 1.49 2avgA16 LEU 33 HB3 0.04 0.05 -0.37 -0.04 1.64 1.32 2avgA16 LEU 33 HG 0.03 0.33 -0.25 -0.04 1.64 1.71 2avgA16 LEU 33 HD13 0.05 0.02 -0.04 -0.04 0.93 0.92 2avgA16 LEU 33 HD23 0.08 0.02 -0.31 -0.04 0.89 0.63 2avgA16 LEU 34 H 0.02 0.01 0.18 -0.55 8.37 8.04 2avgA16 LEU 34 HA 0.02 0.09 0.44 -0.75 4.35 4.14 2avgA16 LEU 34 HB2 0.01 -0.05 0.20 -0.04 1.64 1.76 2avgA16 LEU 34 HB3 0.01 -0.03 0.16 -0.04 1.64 1.74 2avgA16 LEU 34 HG 0.01 0.05 -0.03 -0.04 1.64 1.62 2avgA16 LEU 34 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 2avgA16 LEU 34 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2avgA16 LYS 35 H 0.01 0.06 0.03 -0.55 8.42 7.97 2avgA16 LYS 35 HA 0.03 0.19 0.45 -0.75 4.32 4.23 2avgA16 LYS 35 HB2 0.01 0.08 0.08 -0.04 1.87 1.99 2avgA16 LYS 35 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 2avgA16 LYS 35 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 2avgA16 LYS 35 HG3 0.00 -0.17 -0.12 -0.04 1.46 1.13 2avgA16 LYS 35 HD2 -0.01 -0.21 -0.06 -0.04 1.69 1.38 2avgA16 LYS 35 HD3 -0.02 0.31 -0.22 -0.04 1.68 1.71 2avgA16 LYS 35 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.85 2avgA16 LYS 35 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 2avgA16 PRO 36 HA 0.00 0.14 0.38 -0.51 4.44 4.45 2avgA16 PRO 36 HB2 -0.11 0.01 -0.00 -0.04 2.28 2.14 2avgA16 PRO 36 HB3 -0.17 0.03 0.06 -0.04 2.02 1.90 2avgA16 PRO 36 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 2avgA16 PRO 36 HG3 0.11 0.04 0.07 -0.04 2.03 2.21 2avgA16 PRO 36 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 2avgA16 PRO 36 HD3 0.05 0.15 0.13 -0.04 3.65 3.94 2avgA16 PRO 37 HA -0.05 -0.01 0.28 -0.51 4.44 4.15 2avgA16 PRO 37 HB2 -0.11 -0.04 -0.19 -0.04 2.28 1.90 2avgA16 PRO 37 HB3 -0.03 -0.06 -0.07 -0.04 2.02 1.82 2avgA16 PRO 37 HG2 -0.08 -0.03 -0.17 -0.04 2.03 1.71 2avgA16 PRO 37 HG3 0.02 0.18 0.02 -0.04 2.03 2.22 2avgA16 PRO 37 HD2 -0.57 0.01 0.12 -0.04 3.68 3.21 2avgA16 PRO 37 HD3 0.01 0.29 0.23 -0.04 3.65 4.13 2avgA16 VAL 38 H -0.05 0.39 0.16 -0.55 8.24 8.19 2avgA16 VAL 38 HA -0.07 0.14 0.95 -0.75 4.13 4.40 2avgA16 VAL 38 HB -0.03 -0.05 0.25 -0.04 2.12 2.25 2avgA16 VAL 38 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 2avgA16 VAL 38 HG23 -0.02 0.08 0.12 -0.04 0.95 1.08 2avgA16 VAL 39 H -0.16 0.32 0.06 -0.55 8.24 7.91 2avgA16 VAL 39 HA -0.25 0.25 1.06 -0.75 4.13 4.43 2avgA16 VAL 39 HB -0.91 -0.02 0.04 -0.04 2.12 1.19 2avgA16 VAL 39 HG13 -0.65 -0.01 -0.29 -0.04 0.97 -0.02 2avgA16 VAL 39 HG23 -0.23 0.03 -0.22 -0.04 0.95 0.49 2avgA16 LYS 40 H -0.21 0.79 0.32 -0.55 8.42 8.76 2avgA16 LYS 40 HA -0.02 0.08 1.04 -0.75 4.32 4.67 2avgA16 LYS 40 HB2 0.02 0.02 0.06 -0.04 1.87 1.92 2avgA16 LYS 40 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.75 2avgA16 LYS 40 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.41 2avgA16 LYS 40 HG3 -0.10 0.36 0.31 -0.04 1.46 1.99 2avgA16 LYS 40 HD2 -0.06 -0.04 0.05 -0.04 1.69 1.60 2avgA16 LYS 40 HD3 -0.02 -0.01 -0.28 -0.04 1.68 1.33 2avgA16 LYS 40 HE2 0.08 -0.00 -0.09 -0.04 2.99 2.93 2avgA16 LYS 40 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.94 2avgA16 TRP 41 H 0.25 0.14 0.18 -0.55 7.97 8.00 2avgA16 TRP 41 HA 0.01 0.21 0.90 -0.75 4.62 4.98 2avgA16 TRP 41 HB2 -0.01 -0.11 0.09 -0.04 3.23 3.17 2avgA16 TRP 41 HB3 0.04 0.00 -0.10 -0.04 3.23 3.13 2avgA16 TRP 41 HD1 -0.13 0.06 -0.09 -0.04 7.22 7.02 2avgA16 TRP 41 HE1 -0.49 0.05 -0.13 -0.04 10.20 9.58 2avgA16 TRP 41 HE3 0.17 -0.00 -0.15 -0.04 7.59 7.57 2avgA16 TRP 41 HZ2 0.15 0.09 -0.01 -0.04 7.44 7.63 2avgA16 TRP 41 HZ3 0.89 0.04 -0.14 -0.04 7.13 7.88 2avgA16 TRP 41 HH2 0.04 -0.00 -0.17 -0.04 7.19 7.01 2avgA16 PHE 42 H 0.25 0.34 0.06 -0.55 8.34 8.44 2avgA16 PHE 42 HA -0.05 0.06 0.98 -0.75 4.62 4.86 2avgA16 PHE 42 HB2 -0.08 0.08 0.01 -0.04 3.15 3.13 2avgA16 PHE 42 HB3 -0.13 -0.23 0.24 -0.04 3.06 2.89 2avgA16 PHE 42 HD2 -0.13 -0.07 -0.25 -0.04 7.28 6.79 2avgA16 PHE 42 HE2 -0.05 -0.06 -0.17 -0.04 7.38 7.06 2avgA16 PHE 42 HZ 0.04 0.04 -0.10 -0.04 7.32 7.26 2avgA16 LYS 43 H -0.68 0.66 -0.02 -0.55 8.42 7.82 2avgA16 LYS 43 HA -0.95 0.17 0.79 -0.75 4.32 3.58 2avgA16 LYS 43 HB2 -0.35 0.00 -0.22 -0.04 1.87 1.27 2avgA16 LYS 43 HB3 -0.56 -0.04 -0.25 -0.04 1.79 0.90 2avgA16 LYS 43 HG2 -0.96 -0.12 -0.50 -0.04 1.46 -0.16 2avgA16 LYS 43 HG3 -1.56 0.05 -0.27 -0.04 1.46 -0.37 2avgA16 LYS 43 HD2 -0.80 0.02 -0.16 -0.04 1.69 0.71 2avgA16 LYS 43 HD3 -0.19 0.01 -0.15 -0.04 1.68 1.31 2avgA16 LYS 43 HE2 -0.34 0.03 -0.16 -0.04 2.99 2.48 2avgA16 LYS 43 HE3 -0.41 -0.06 -0.10 -0.04 2.99 2.39 2avgA16 GLY 44 H -0.85 0.14 -0.57 -0.55 8.43 6.61 2avgA16 GLY 44 HA2 0.06 0.09 0.11 -0.51 4.01 3.76 2avgA16 GLY 44 HA3 -0.09 0.13 0.26 -0.51 4.01 3.79 2avgA16 LYS 45 H -0.39 0.21 0.29 -0.55 8.42 7.97 2avgA16 LYS 45 HA 0.20 0.49 0.13 -0.75 4.32 4.39 2avgA16 LYS 45 HB2 0.21 -0.09 0.18 -0.04 1.87 2.13 2avgA16 LYS 45 HB3 -0.17 -0.08 0.14 -0.04 1.79 1.64 2avgA16 LYS 45 HG2 0.55 0.00 0.06 -0.04 1.46 2.03 2avgA16 LYS 45 HG3 0.41 0.25 0.35 -0.04 1.46 2.43 2avgA16 LYS 45 HD2 0.29 -0.13 -0.18 -0.04 1.69 1.63 2avgA16 LYS 45 HD3 0.54 -0.07 -0.02 -0.04 1.68 2.09 2avgA16 LYS 45 HE2 0.31 -0.06 -0.05 -0.04 2.99 3.15 2avgA16 LYS 45 HE3 0.50 0.00 -0.03 -0.04 2.99 3.42 2avgA16 TRP 46 H -0.58 -0.15 0.38 -0.55 7.97 7.07 2avgA16 TRP 46 HA 0.24 0.13 0.47 -0.75 4.62 4.70 2avgA16 TRP 46 HB2 0.05 -0.01 0.13 -0.04 3.23 3.37 2avgA16 TRP 46 HB3 0.07 0.15 0.05 -0.04 3.23 3.46 2avgA16 TRP 46 HD1 0.07 0.07 -0.40 -0.04 7.22 6.91 2avgA16 TRP 46 HE1 0.08 0.02 -0.04 -0.04 10.20 10.21 2avgA16 TRP 46 HE3 -0.02 0.02 -0.13 -0.04 7.59 7.42 2avgA16 TRP 46 HZ2 0.03 0.00 -0.03 -0.04 7.44 7.41 2avgA16 TRP 46 HZ3 -0.02 0.00 -0.03 -0.04 7.13 7.05 2avgA16 TRP 46 HH2 0.01 0.02 -0.02 -0.04 7.19 7.15 2avgA16 VAL 47 H -0.80 0.13 0.39 -0.55 8.24 7.40 2avgA16 VAL 47 HA -0.87 0.17 0.34 -0.75 4.13 3.02 2avgA16 VAL 47 HB -0.71 0.08 -0.01 -0.04 2.12 1.43 2avgA16 VAL 47 HG13 -1.44 0.01 0.05 -0.04 0.97 -0.45 2avgA16 VAL 47 HG23 -1.10 0.04 0.11 -0.04 0.95 -0.04 2avgA16 ASP 48 H -0.52 0.23 0.24 -0.55 8.40 7.80 2avgA16 ASP 48 HA -0.41 0.20 0.96 -0.75 4.63 4.62 2avgA16 ASP 48 HB2 -0.20 0.13 0.10 -0.04 2.71 2.70 2avgA16 ASP 48 HB3 -0.17 -0.02 0.12 -0.04 2.70 2.59 2avgA16 LEU 49 H -0.06 0.40 0.05 -0.55 8.37 8.20 2avgA16 LEU 49 HA -0.14 0.13 0.62 -0.75 4.35 4.21 2avgA16 LEU 49 HB2 0.06 0.05 0.03 -0.04 1.64 1.74 2avgA16 LEU 49 HB3 -0.08 0.04 -0.04 -0.04 1.64 1.53 2avgA16 LEU 49 HG -0.02 -0.02 -0.16 -0.04 1.64 1.41 2avgA16 LEU 49 HD13 0.24 -0.01 -0.48 -0.04 0.93 0.64 2avgA16 LEU 49 HD23 -0.12 0.02 -0.16 -0.04 0.89 0.59 2avgA16 SER 50 H -0.01 0.14 0.01 -0.55 8.46 8.06 2avgA16 SER 50 HA 0.00 0.13 0.13 -0.75 4.49 4.00 2avgA16 SER 50 HB2 0.06 -0.01 0.15 -0.04 3.95 4.10 2avgA16 SER 50 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2avgA16 SER 51 H -0.07 -0.09 -0.97 -0.55 8.46 6.79 2avgA16 SER 51 HA -0.02 0.17 0.52 -0.75 4.49 4.41 2avgA16 SER 51 HB2 -0.10 0.02 -0.03 -0.04 3.95 3.80 2avgA16 SER 51 HB3 -0.04 0.03 0.02 -0.04 3.93 3.90 2avgA16 LYS 52 H -0.07 0.38 -0.19 -0.55 8.42 7.97 2avgA16 LYS 52 HA -0.03 0.17 0.82 -0.75 4.32 4.53 2avgA16 LYS 52 HB2 -0.09 -0.11 0.16 -0.04 1.87 1.79 2avgA16 LYS 52 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2avgA16 LYS 52 HG2 -0.16 0.13 0.28 -0.04 1.46 1.67 2avgA16 LYS 52 HG3 -0.19 -0.10 0.04 -0.04 1.46 1.17 2avgA16 LYS 52 HD2 -0.09 -0.10 -0.66 -0.04 1.69 0.81 2avgA16 LYS 52 HD3 -0.24 -0.04 0.01 -0.04 1.68 1.37 2avgA16 LYS 52 HE2 -0.15 -0.06 -0.02 -0.04 2.99 2.71 2avgA16 LYS 52 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 2avgA16 VAL 53 H -0.08 0.18 0.22 -0.55 8.24 8.01 2avgA16 VAL 53 HA -0.09 0.16 0.50 -0.75 4.13 3.93 2avgA16 VAL 53 HB -0.04 0.08 -0.03 -0.04 2.12 2.09 2avgA16 VAL 53 HG13 -0.02 -0.02 0.05 -0.04 0.97 0.94 2avgA16 VAL 53 HG23 -0.08 0.04 -0.07 -0.04 0.95 0.80 2avgA16 GLY 54 H -0.12 0.28 0.14 -0.55 8.43 8.19 2avgA16 GLY 54 HA2 -0.01 0.18 0.68 -0.51 4.01 4.36 2avgA16 GLY 54 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.86 2avgA16 GLN 55 H 0.02 0.17 0.12 -0.55 8.47 8.23 2avgA16 GLN 55 HA 0.02 0.09 0.13 -0.75 4.36 3.85 2avgA16 GLN 55 HB2 0.07 -0.04 0.11 -0.04 2.15 2.25 2avgA16 GLN 55 HB3 0.05 0.05 -0.00 -0.04 2.02 2.07 2avgA16 GLN 55 HG2 0.03 0.02 0.04 -0.04 2.40 2.44 2avgA16 GLN 55 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 2avgA16 GLN 55 HE21 0.04 0.01 0.05 -0.04 6.97 7.02 2avgA16 GLN 55 HE22 0.03 0.06 0.06 -0.04 7.69 7.79 2avgA16 HIS 56 H 0.03 -0.04 -0.17 -0.55 8.41 7.68 2avgA16 HIS 56 HA 0.03 0.21 0.90 -0.75 4.63 5.02 2avgA16 HIS 56 HB2 0.06 0.35 0.11 -0.04 3.26 3.75 2avgA16 HIS 56 HB3 0.05 -0.07 0.02 -0.04 3.20 3.16 2avgA16 HIS 56 HD2 0.07 -0.02 -0.00 -0.04 6.97 6.98 2avgA16 HIS 56 HE1 0.42 -0.10 -0.12 -0.04 7.75 7.91 2avgA16 LEU 57 H -0.52 -0.07 -0.12 -0.55 8.37 7.11 2avgA16 LEU 57 HA -0.06 0.35 0.96 -0.75 4.35 4.85 2avgA16 LEU 57 HB2 -0.17 0.03 -0.07 -0.04 1.64 1.39 2avgA16 LEU 57 HB3 -0.46 -0.10 0.10 -0.04 1.64 1.14 2avgA16 LEU 57 HG 0.07 -0.00 -0.14 -0.04 1.64 1.53 2avgA16 LEU 57 HD13 -0.10 -0.03 0.01 -0.04 0.93 0.77 2avgA16 LEU 57 HD23 -0.10 -0.01 -0.57 -0.04 0.89 0.16 2avgA16 GLN 58 H 0.00 0.85 0.14 -0.55 8.47 8.91 2avgA16 GLN 58 HA 0.04 0.12 0.87 -0.75 4.36 4.62 2avgA16 GLN 58 HB2 0.10 -0.08 0.19 -0.04 2.15 2.32 2avgA16 GLN 58 HB3 0.28 -0.01 -0.05 -0.04 2.02 2.20 2avgA16 GLN 58 HG2 0.01 -0.07 -0.05 -0.04 2.40 2.25 2avgA16 GLN 58 HG3 0.03 0.33 -0.14 -0.04 2.39 2.57 2avgA16 GLN 58 HE21 -0.01 -0.01 -0.75 -0.04 6.97 6.15 2avgA16 GLN 58 HE22 0.03 0.05 -0.31 -0.04 7.69 7.42 2avgA16 LEU 59 H -0.02 0.24 -0.07 -0.55 8.37 7.97 2avgA16 LEU 59 HA -0.21 0.18 0.81 -0.75 4.35 4.37 2avgA16 LEU 59 HB2 -0.24 -0.08 -0.08 -0.04 1.64 1.20 2avgA16 LEU 59 HB3 -0.14 0.03 0.10 -0.04 1.64 1.59 2avgA16 LEU 59 HG -1.20 -0.03 -0.14 -0.04 1.64 0.23 2avgA16 LEU 59 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.55 2avgA16 LEU 59 HD23 -0.33 0.04 -0.28 -0.04 0.89 0.27 2avgA16 HIS 60 H 0.07 0.79 0.10 -0.55 8.41 8.82 2avgA16 HIS 60 HA -0.02 0.17 0.80 -0.75 4.63 4.82 2avgA16 HIS 60 HB2 0.04 0.17 0.09 -0.04 3.26 3.52 2avgA16 HIS 60 HB3 -0.00 -0.04 -0.03 -0.04 3.20 3.09 2avgA16 HIS 60 HD2 0.02 -0.01 -0.04 -0.04 6.97 6.90 2avgA16 HIS 60 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 2avgA16 ASP 61 H -0.06 0.22 0.10 -0.55 8.40 8.12 2avgA16 ASP 61 HA -0.34 0.18 0.79 -0.75 4.63 4.51 2avgA16 ASP 61 HB2 -0.81 0.04 -0.10 -0.04 2.71 1.81 2avgA16 ASP 61 HB3 -0.80 0.04 -0.13 -0.04 2.70 1.77 2avgA16 SER 62 H -0.10 0.96 0.22 -0.55 8.46 9.00 2avgA16 SER 62 HA 0.02 0.18 0.91 -0.75 4.49 4.84 2avgA16 SER 62 HB2 0.02 -0.06 0.09 -0.04 3.95 3.95 2avgA16 SER 62 HB3 0.02 -0.03 0.07 -0.04 3.93 3.94 2avgA16 TYR 63 H 0.04 0.20 0.06 -0.55 8.29 8.04 2avgA16 TYR 63 HA -0.22 0.28 1.11 -0.75 4.56 4.98 2avgA16 TYR 63 HB2 -0.08 0.08 -0.27 -0.04 3.06 2.76 2avgA16 TYR 63 HB3 -0.08 -0.00 0.11 -0.04 2.98 2.96 2avgA16 TYR 63 HD2 -0.39 0.08 -0.09 -0.04 7.15 6.70 2avgA16 TYR 63 HE2 -0.33 0.00 -0.11 -0.04 6.85 6.36 2avgA16 ASP 64 H -0.03 0.69 0.21 -0.55 8.40 8.71 2avgA16 ASP 64 HA -0.24 0.17 1.06 -0.75 4.63 4.87 2avgA16 ASP 64 HB2 -0.08 -0.16 0.09 -0.04 2.71 2.51 2avgA16 ASP 64 HB3 -0.08 0.09 0.07 -0.04 2.70 2.75 2avgA16 ARG 65 H -0.41 0.30 0.12 -0.55 8.46 7.92 2avgA16 ARG 65 HA -0.20 0.13 0.46 -0.75 4.34 3.97 2avgA16 ARG 65 HB2 -0.48 0.04 0.12 -0.04 1.90 1.54 2avgA16 ARG 65 HB3 -0.18 0.07 -0.04 -0.04 1.80 1.61 2avgA16 ARG 65 HG2 -0.30 0.01 -0.03 -0.04 1.67 1.30 2avgA16 ARG 65 HG3 -0.11 0.05 -0.00 -0.04 1.67 1.57 2avgA16 ARG 65 HD2 -0.05 -0.05 0.17 -0.04 3.22 3.26 2avgA16 ARG 65 HD3 0.07 0.01 0.02 -0.04 3.22 3.28 2avgA16 ALA 66 H -0.14 0.06 -0.03 -0.55 8.40 7.74 2avgA16 ALA 66 HA -0.05 0.17 0.46 -0.75 4.34 4.16 2avgA16 ALA 66 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 2avgA16 SER 67 H -0.07 -0.05 -0.52 -0.55 8.46 7.27 2avgA16 SER 67 HA -0.02 0.26 0.83 -0.75 4.49 4.81 2avgA16 SER 67 HB2 -0.03 -0.05 -0.02 -0.04 3.95 3.81 2avgA16 SER 67 HB3 -0.02 -0.01 0.00 -0.04 3.93 3.85 2avgA16 LYS 68 H -0.05 -0.10 -0.38 -0.55 8.42 7.33 2avgA16 LYS 68 HA 0.01 -0.00 0.38 -0.75 4.32 3.95 2avgA16 LYS 68 HB2 0.02 0.07 -0.34 -0.04 1.87 1.57 2avgA16 LYS 68 HB3 0.04 0.18 0.23 -0.04 1.79 2.20 2avgA16 LYS 68 HG2 0.09 -0.36 0.26 -0.04 1.46 1.42 2avgA16 LYS 68 HG3 0.05 0.12 0.06 -0.04 1.46 1.65 2avgA16 LYS 68 HD2 0.06 -0.04 0.06 -0.04 1.69 1.73 2avgA16 LYS 68 HD3 0.04 0.12 0.02 -0.04 1.68 1.83 2avgA16 LYS 68 HE2 0.08 0.03 0.14 -0.04 2.99 3.19 2avgA16 LYS 68 HE3 0.10 -0.09 -0.10 -0.04 2.99 2.85 2avgA16 VAL 69 H -0.02 0.48 -0.01 -0.55 8.24 8.15 2avgA16 VAL 69 HA 0.13 0.30 0.92 -0.75 4.13 4.73 2avgA16 VAL 69 HB 0.04 -0.12 -0.10 -0.04 2.12 1.89 2avgA16 VAL 69 HG13 0.09 0.00 -0.35 -0.04 0.97 0.67 2avgA16 VAL 69 HG23 0.03 0.03 -0.36 -0.04 0.95 0.61 2avgA16 TYR 70 H 0.38 1.00 0.31 -0.55 8.29 9.44 2avgA16 TYR 70 HA 0.08 0.29 1.04 -0.75 4.56 5.22 2avgA16 TYR 70 HB2 0.26 -0.04 0.21 -0.04 3.06 3.45 2avgA16 TYR 70 HB3 -0.19 0.03 0.03 -0.04 2.98 2.81 2avgA16 TYR 70 HD2 -0.15 0.14 -0.08 -0.04 7.15 7.02 2avgA16 TYR 70 HE2 -0.43 -0.01 -0.00 -0.04 6.85 6.37 2avgA16 LEU 71 H 0.05 0.57 0.03 -0.55 8.37 8.48 2avgA16 LEU 71 HA 0.19 0.30 1.04 -0.75 4.35 5.12 2avgA16 LEU 71 HB2 0.06 -0.00 -0.12 -0.04 1.64 1.54 2avgA16 LEU 71 HB3 0.04 -0.07 0.06 -0.04 1.64 1.62 2avgA16 LEU 71 HG 0.04 -0.07 -0.33 -0.04 1.64 1.24 2avgA16 LEU 71 HD13 0.09 0.07 -0.37 -0.04 0.93 0.67 2avgA16 LEU 71 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 2avgA16 PHE 72 H 0.55 0.67 0.27 -0.55 8.34 9.29 2avgA16 PHE 72 HA 0.14 0.30 1.14 -0.75 4.62 5.44 2avgA16 PHE 72 HB2 0.76 0.01 0.21 -0.04 3.15 4.09 2avgA16 PHE 72 HB3 0.38 -0.02 -0.03 -0.04 3.06 3.35 2avgA16 PHE 72 HD2 0.25 0.10 -0.09 -0.04 7.28 7.50 2avgA16 PHE 72 HE2 0.09 0.01 -0.05 -0.04 7.38 7.39 2avgA16 PHE 72 HZ -0.02 0.04 -0.02 -0.04 7.32 7.28 2avgA16 GLU 73 H 0.05 0.64 0.15 -0.55 8.60 8.90 2avgA16 GLU 73 HA -0.07 0.12 1.01 -0.75 4.29 4.60 2avgA16 GLU 73 HB2 -0.32 0.08 -0.10 -0.04 2.09 1.71 2avgA16 GLU 73 HB3 -0.06 -0.03 -0.14 -0.04 1.99 1.72 2avgA16 GLU 73 HG2 0.03 0.12 -0.10 -0.04 2.34 2.36 2avgA16 GLU 73 HG3 0.02 -0.08 0.03 -0.04 2.34 2.26 2avgA16 LEU 74 H -0.21 0.78 0.36 -0.55 8.37 8.75 2avgA16 LEU 74 HA -0.25 0.24 0.82 -0.75 4.35 4.40 2avgA16 LEU 74 HB2 -0.08 -0.18 0.27 -0.04 1.64 1.61 2avgA16 LEU 74 HB3 -0.12 -0.02 -0.11 -0.04 1.64 1.35 2avgA16 LEU 74 HG -0.05 -0.01 -0.11 -0.04 1.64 1.43 2avgA16 LEU 74 HD13 -0.58 -0.01 -0.17 -0.04 0.93 0.13 2avgA16 LEU 74 HD23 -0.73 -0.06 -0.32 -0.04 0.89 -0.26 2avgA16 HIS 75 H -0.11 0.87 0.32 -0.55 8.41 8.94 2avgA16 HIS 75 HA -0.11 0.18 0.97 -0.75 4.63 4.91 2avgA16 HIS 75 HB2 -0.12 -0.04 0.27 -0.04 3.26 3.33 2avgA16 HIS 75 HB3 -0.09 0.02 0.11 -0.04 3.20 3.19 2avgA16 HIS 75 HD2 -0.32 0.02 -0.04 -0.04 6.97 6.58 2avgA16 HIS 75 HE1 -0.10 -0.02 -0.08 -0.04 7.75 7.50 2avgA16 ILE 76 H -0.09 0.45 0.03 -0.55 8.25 8.10 2avgA16 ILE 76 HA 0.08 0.59 1.34 -0.75 4.18 5.43 2avgA16 ILE 76 HB -0.06 -0.03 0.01 -0.04 1.89 1.77 2avgA16 ILE 76 HG12 0.01 -0.04 -0.18 -0.04 1.49 1.23 2avgA16 ILE 76 HG13 -0.07 -0.13 -0.47 -0.04 1.21 0.51 2avgA16 ILE 76 HG23 0.30 -0.03 -0.28 -0.04 0.93 0.88 2avgA16 ILE 76 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.66 2avgA16 THR 77 H 0.14 0.89 0.31 -0.55 8.28 9.06 2avgA16 THR 77 HA 0.04 -0.11 1.05 -0.75 4.39 4.62 2avgA16 THR 77 HB 0.03 0.14 0.17 -0.04 4.32 4.62 2avgA16 THR 77 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.13 2avgA16 ASP 78 H 0.04 0.56 0.01 -0.55 8.40 8.46 2avgA16 ASP 78 HA 0.02 -0.26 0.31 -0.75 4.63 3.94 2avgA16 ASP 78 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.65 2avgA16 ASP 78 HB3 0.00 0.17 -0.02 -0.04 2.70 2.81 2avgA16 ALA 79 H 0.06 0.02 -0.09 -0.55 8.40 7.85 2avgA16 ALA 79 HA 0.27 0.10 0.27 -0.75 4.34 4.22 2avgA16 ALA 79 HB3 0.25 0.01 -0.16 -0.04 1.41 1.48 2avgA16 GLN 80 H -0.53 0.12 0.11 -0.55 8.47 7.63 2avgA16 GLN 80 HA -0.30 0.19 0.55 -0.75 4.36 4.04 2avgA16 GLN 80 HB2 -0.78 0.10 0.09 -0.04 2.15 1.52 2avgA16 GLN 80 HB3 -2.41 -0.05 0.10 -0.04 2.02 -0.37 2avgA16 GLN 80 HG2 -0.45 0.04 -0.16 -0.04 2.40 1.79 2avgA16 GLN 80 HG3 -0.30 -0.19 -0.23 -0.04 2.39 1.64 2avgA16 GLN 80 HE21 -0.06 0.04 -0.02 -0.04 6.97 6.88 2avgA16 GLN 80 HE22 -0.12 -0.01 -0.04 -0.04 7.69 7.47 2avgA16 PRO 81 HA 0.01 0.03 0.10 -0.51 4.44 4.08 2avgA16 PRO 81 HB2 -0.01 0.05 0.01 -0.04 2.28 2.30 2avgA16 PRO 81 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2avgA16 PRO 81 HG2 -0.05 0.04 0.03 -0.04 2.03 2.00 2avgA16 PRO 81 HG3 -0.04 0.10 0.08 -0.04 2.03 2.12 2avgA16 PRO 81 HD2 -0.16 0.08 0.19 -0.04 3.68 3.76 2avgA16 PRO 81 HD3 -0.09 0.22 0.22 -0.04 3.65 3.95 2avgA16 ALA 82 H -0.11 0.05 -0.71 -0.55 8.40 7.08 2avgA16 ALA 82 HA 0.06 0.25 0.90 -0.75 4.34 4.79 2avgA16 ALA 82 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2avgA16 PHE 83 H 0.12 0.47 -0.08 -0.55 8.34 8.30 2avgA16 PHE 83 HA 0.07 0.05 0.74 -0.75 4.62 4.73 2avgA16 PHE 83 HB2 0.10 0.09 0.21 -0.04 3.15 3.51 2avgA16 PHE 83 HB3 0.10 -0.01 0.04 -0.04 3.06 3.15 2avgA16 PHE 83 HD2 0.08 0.03 0.02 -0.04 7.28 7.37 2avgA16 PHE 83 HE2 0.07 0.05 -0.04 -0.04 7.38 7.42 2avgA16 PHE 83 HZ 0.16 0.04 -0.05 -0.04 7.32 7.43 2avgA16 THR 84 H 0.24 0.02 0.04 -0.55 8.28 8.03 2avgA16 THR 84 HA 0.19 0.12 0.44 -0.75 4.39 4.39 2avgA16 THR 84 HB 0.12 0.20 0.39 -0.04 4.32 4.99 2avgA16 THR 84 HG23 0.10 -0.04 -0.03 -0.04 1.22 1.22 2avgA16 GLY 85 H 0.29 0.22 0.11 -0.55 8.43 8.51 2avgA16 GLY 85 HA2 -0.11 0.45 0.10 -0.51 4.01 3.94 2avgA16 GLY 85 HA3 0.38 -0.08 0.32 -0.51 4.01 4.13 2avgA16 GLY 86 H -0.03 0.58 0.34 -0.55 8.43 8.78 2avgA16 GLY 86 HA2 0.01 0.33 1.04 -0.51 4.01 4.88 2avgA16 GLY 86 HA3 -0.02 0.03 0.47 -0.51 4.01 3.98 2avgA16 TYR 87 H -0.04 0.69 0.17 -0.55 8.29 8.55 2avgA16 TYR 87 HA -0.18 0.13 0.74 -0.75 4.56 4.50 2avgA16 TYR 87 HB2 -1.70 0.06 0.16 -0.04 3.06 1.54 2avgA16 TYR 87 HB3 -0.44 -0.00 0.01 -0.04 2.98 2.51 2avgA16 TYR 87 HD2 -0.07 0.25 -0.17 -0.04 7.15 7.12 2avgA16 TYR 87 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 2avgA16 ARG 88 H -0.01 0.21 0.18 -0.55 8.46 8.28 2avgA16 ARG 88 HA -0.24 0.26 0.91 -0.75 4.34 4.51 2avgA16 ARG 88 HB2 -0.25 -0.06 0.17 -0.04 1.90 1.72 2avgA16 ARG 88 HB3 -0.20 0.02 -0.02 -0.04 1.80 1.55 2avgA16 ARG 88 HG2 -0.20 -0.01 -0.10 -0.04 1.67 1.32 2avgA16 ARG 88 HG3 -0.26 0.13 -0.08 -0.04 1.67 1.42 2avgA16 ARG 88 HD2 -0.75 -0.02 -0.03 -0.04 3.22 2.39 2avgA16 ARG 88 HD3 -0.29 -0.01 -0.05 -0.04 3.22 2.82 2avgA16 CYS 89 H -0.16 0.59 0.27 -0.55 8.50 8.66 2avgA16 CYS 89 HA -0.41 0.18 0.99 -0.75 4.58 4.59 2avgA16 CYS 89 HB2 -0.23 0.01 0.00 -0.04 2.97 2.72 2avgA16 CYS 89 HB3 -0.11 -0.04 0.13 -0.04 2.97 2.91 2avgA16 GLU 90 H -0.35 0.74 0.33 -0.55 8.60 8.77 2avgA16 GLU 90 HA -0.29 0.19 1.16 -0.75 4.29 4.60 2avgA16 GLU 90 HB2 -0.10 -0.01 0.14 -0.04 2.09 2.08 2avgA16 GLU 90 HB3 -0.09 0.04 0.01 -0.04 1.99 1.91 2avgA16 GLU 90 HG2 -0.17 0.01 -0.17 -0.04 2.34 1.97 2avgA16 GLU 90 HG3 -0.15 -0.03 -0.61 -0.04 2.34 1.51 2avgA16 VAL 91 H -0.30 0.52 0.30 -0.55 8.24 8.21 2avgA16 VAL 91 HA -0.14 0.31 1.24 -0.75 4.13 4.78 2avgA16 VAL 91 HB -0.12 -0.02 -0.10 -0.04 2.12 1.83 2avgA16 VAL 91 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 2avgA16 VAL 91 HG23 -0.05 -0.01 -0.33 -0.04 0.95 0.52 2avgA16 SER 92 H -0.03 0.67 0.25 -0.55 8.46 8.79 2avgA16 SER 92 HA 0.19 0.18 1.00 -0.75 4.49 5.10 2avgA16 SER 92 HB2 0.03 -0.00 0.16 -0.04 3.95 4.10 2avgA16 SER 92 HB3 0.06 0.01 0.03 -0.04 3.93 3.99 2avgA16 THR 93 H 0.06 0.61 0.27 -0.55 8.28 8.67 2avgA16 THR 93 HA 0.00 0.25 0.84 -0.75 4.39 4.73 2avgA16 THR 93 HB 0.02 -0.15 0.06 -0.04 4.32 4.21 2avgA16 THR 93 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 2avgA16 LYS 94 H 0.01 0.18 0.18 -0.55 8.42 8.24 2avgA16 LYS 94 HA 0.00 0.09 0.41 -0.75 4.32 4.07 2avgA16 LYS 94 HB2 0.01 0.10 0.04 -0.04 1.87 1.98 2avgA16 LYS 94 HB3 0.01 -0.05 0.23 -0.04 1.79 1.94 2avgA16 LYS 94 HG2 0.02 0.11 0.19 -0.04 1.46 1.75 2avgA16 LYS 94 HG3 0.02 0.05 0.19 -0.04 1.46 1.68 2avgA16 LYS 94 HD2 0.03 0.18 0.03 -0.04 1.69 1.89 2avgA16 LYS 94 HD3 0.02 -0.65 -0.07 -0.04 1.68 0.95 2avgA16 LYS 94 HE2 0.02 -0.05 0.06 -0.04 2.99 2.98 2avgA16 LYS 94 HE3 0.02 0.13 0.04 -0.04 2.99 3.13 2avgA16 ASP 95 H 0.02 -0.24 -0.10 -0.55 8.40 7.53 2avgA16 ASP 95 HA -0.00 0.23 0.81 -0.75 4.63 4.92 2avgA16 ASP 95 HB2 0.01 0.01 -0.24 -0.04 2.71 2.45 2avgA16 ASP 95 HB3 0.01 -0.27 0.04 -0.04 2.70 2.44 2avgA16 LYS 96 H 0.03 -0.12 0.01 -0.55 8.42 7.79 2avgA16 LYS 96 HA 0.04 0.16 0.80 -0.75 4.32 4.57 2avgA16 LYS 96 HB2 0.04 -0.04 0.14 -0.04 1.87 1.96 2avgA16 LYS 96 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 2avgA16 LYS 96 HG2 0.03 0.17 0.11 -0.04 1.46 1.72 2avgA16 LYS 96 HG3 0.04 -0.16 0.14 -0.04 1.46 1.44 2avgA16 LYS 96 HD2 0.03 -0.50 0.11 -0.04 1.69 1.29 2avgA16 LYS 96 HD3 0.00 0.12 -0.04 -0.04 1.68 1.72 2avgA16 LYS 96 HE2 -0.00 0.08 0.04 -0.04 2.99 3.07 2avgA16 LYS 96 HE3 0.02 0.07 0.10 -0.04 2.99 3.13 2avgA16 PHE 97 H 0.09 0.24 0.28 -0.55 8.34 8.39 2avgA16 PHE 97 HA -0.10 0.27 1.00 -0.75 4.62 5.04 2avgA16 PHE 97 HB2 -0.07 0.04 -0.12 -0.04 3.15 2.96 2avgA16 PHE 97 HB3 -0.08 -0.01 0.11 -0.04 3.06 3.04 2avgA16 PHE 97 HD2 -0.09 0.02 0.08 -0.04 7.28 7.24 2avgA16 PHE 97 HE2 -0.10 -0.02 -0.08 -0.04 7.38 7.14 2avgA16 PHE 97 HZ -0.10 -0.03 -0.08 -0.04 7.32 7.08 2avgA16 ASP 98 H -0.78 0.55 0.29 -0.55 8.40 7.92 2avgA16 ASP 98 HA -0.69 0.12 0.72 -0.75 4.63 4.02 2avgA16 ASP 98 HB2 -0.59 -0.06 -0.12 -0.04 2.71 1.91 2avgA16 ASP 98 HB3 -1.86 0.07 -0.02 -0.04 2.70 0.84 2avgA16 CYS 99 H -0.76 0.24 0.23 -0.55 8.50 7.66 2avgA16 CYS 99 HA -0.44 0.27 0.91 -0.75 4.58 4.57 2avgA16 CYS 99 HB2 -0.30 -0.05 0.01 -0.04 2.97 2.59 2avgA16 CYS 99 HB3 -0.23 0.06 0.04 -0.04 2.97 2.79 2avgA16 SER 100 H -0.02 0.76 0.36 -0.55 8.46 9.02 2avgA16 SER 100 HA 0.15 0.12 1.06 -0.75 4.49 5.07 2avgA16 SER 100 HB2 0.26 0.24 0.09 -0.04 3.95 4.50 2avgA16 SER 100 HB3 0.69 -0.05 -0.03 -0.04 3.93 4.50 2avgA16 ASN 101 H 0.11 0.12 0.19 -0.55 8.53 8.40 2avgA16 ASN 101 HA -0.01 0.10 0.78 -0.75 4.76 4.88 2avgA16 ASN 101 HB2 0.04 -0.02 0.03 -0.04 2.88 2.88 2avgA16 ASN 101 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 2avgA16 ASN 101 HD21 0.12 -0.07 -0.38 -0.04 7.03 6.65 2avgA16 ASN 101 HD22 0.11 -0.08 -0.06 -0.04 7.74 7.67 2avgA16 PHE 102 H -0.21 0.39 0.11 -0.55 8.34 8.07 2avgA16 PHE 102 HA 0.00 -0.10 -0.39 -0.75 4.62 3.37 2avgA16 PHE 102 HB2 -0.35 -0.04 -0.13 -0.04 3.15 2.59 2avgA16 PHE 102 HB3 -0.08 0.18 -0.36 -0.04 3.06 2.76 2avgA16 PHE 102 HD2 -1.38 0.05 -0.65 -0.04 7.28 5.26 2avgA16 PHE 102 HE2 -0.34 -0.10 -0.08 -0.04 7.38 6.82 2avgA16 PHE 102 HZ 0.88 -0.09 -0.12 -0.04 7.32 7.95 2avgA16 ASN 103 H 0.18 0.07 0.05 -0.55 8.53 8.29 2avgA16 ASN 103 HA 0.13 0.31 0.87 -0.75 4.76 5.32 2avgA16 ASN 103 HB2 0.12 0.02 -0.21 -0.04 2.88 2.76 2avgA16 ASN 103 HB3 0.07 0.06 -0.08 -0.04 2.79 2.80 2avgA16 ASN 103 HD21 0.06 0.03 -0.12 -0.04 7.03 6.96 2avgA16 ASN 103 HD22 0.08 0.02 -0.02 -0.04 7.74 7.78 2avgA16 LEU 104 H 0.26 0.38 -0.32 -0.55 8.37 8.15 2avgA16 LEU 104 HA 0.29 0.54 0.91 -0.75 4.35 5.34 2avgA16 LEU 104 HB2 0.51 0.06 -0.11 -0.04 1.64 2.06 2avgA16 LEU 104 HB3 0.51 0.05 0.17 -0.04 1.64 2.32 2avgA16 LEU 104 HG 0.27 -0.02 -0.55 -0.04 1.64 1.29 2avgA16 LEU 104 HD13 0.18 0.01 -0.24 -0.04 0.93 0.84 2avgA16 LEU 104 HD23 0.45 -0.02 -0.01 -0.04 0.89 1.27 2avgA16 THR 105 H 0.19 0.85 0.37 -0.55 8.28 9.14 2avgA16 THR 105 HA 0.17 0.07 0.70 -0.75 4.39 4.58 2avgA16 THR 105 HB 0.23 -0.07 0.26 -0.04 4.32 4.70 2avgA16 THR 105 HG23 0.09 0.01 -0.09 -0.04 1.22 1.18 2avgA16 VAL 106 H 0.19 0.19 0.19 -0.55 8.24 8.27 2avgA16 VAL 106 HA 0.18 0.30 0.59 -0.75 4.13 4.44 2avgA16 VAL 106 HB 0.21 -0.04 -0.15 -0.04 2.12 2.10 2avgA16 VAL 106 HG13 0.14 0.09 0.10 -0.04 0.97 1.25 2avgA16 VAL 106 HG23 0.07 -0.01 -0.68 -0.04 0.95 0.29 2avgA16 HIS 107 H 0.25 1.03 0.53 -0.55 8.41 9.67 2avgA16 HIS 107 HA 0.04 0.09 0.59 -0.75 4.63 4.59 2avgA16 HIS 107 HB2 0.03 -0.04 0.14 -0.04 3.26 3.35 2avgA16 HIS 107 HB3 0.02 -0.19 0.01 -0.04 3.20 3.00 2avgA16 HIS 107 HD2 0.06 0.36 -0.12 -0.04 6.97 7.22 2avgA16 HIS 107 HE1 0.03 0.04 -0.05 -0.04 7.75 7.72 2avgA16 GLU 108 H 0.04 0.45 0.31 -0.55 8.60 8.86 2avgA16 GLU 108 HA 0.03 0.12 0.73 -0.75 4.29 4.42 2avgA16 GLU 108 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 2avgA16 GLU 108 HB3 0.01 0.00 0.15 -0.04 1.99 2.12 2avgA16 GLU 108 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 2avgA16 GLU 108 HG3 0.00 -0.02 0.10 -0.04 2.34 2.38 2avgA16 ALA 109 H 0.00 0.08 0.02 -0.55 8.40 7.95 2avgA16 ALA 109 HA 0.01 0.19 0.51 -0.75 4.34 4.31 2avgA16 ALA 109 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2avgA16 MET 110 H 0.08 0.03 -1.12 -0.55 8.47 6.91 2avgA16 MET 110 HA 0.10 0.06 0.08 -0.75 4.52 4.00 2avgA16 MET 110 HB2 0.04 0.24 0.01 -0.04 2.15 2.40 2avgA16 MET 110 HB3 0.04 -0.02 0.04 -0.04 2.03 2.05 2avgA16 MET 110 HG2 0.03 0.07 -0.32 -0.04 2.63 2.37 2avgA16 MET 110 HG3 0.02 -0.00 -0.09 -0.04 2.56 2.45 2avgA16 MET 110 HE3 0.01 0.04 0.04 -0.04 2.10 2.15