============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 14 1.000 9.870 -3.461 0.776 -99.200 -91.000 TYR 24 0.840 -8.585 2.434 -9.824 -99.200 -91.000 TRP 27 1.040 -7.802 7.571 1.102 -99.200 -91.000 TRP6 27 1.020 -5.447 7.463 0.997 -99.200 -91.000 TRP 48 1.040 2.314 -8.952 11.104 -99.200 -91.000 TRP6 48 1.020 2.316 -8.069 13.292 -99.200 -91.000 TYR 53 0.840 4.004 -2.890 10.507 -99.200 -91.000 PHE 54 1.000 6.672 1.682 2.904 -99.200 -91.000 TYR 77 0.840 -3.434 5.741 4.193 -99.200 -91.000 TRP 78 1.040 -3.531 0.481 9.735 -99.200 -91.000 TRP6 78 1.020 -1.982 -0.706 11.060 -99.200 -91.000 PHE 87 1.000 -4.220 -6.547 1.275 -99.200 -91.000 PHE 88 1.000 -0.595 -11.277 -3.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnzA20 MET 1 H 0.01 0.00 0.04 -0.55 8.47 7.97 2nnzA20 MET 1 HA 0.01 -0.08 0.22 -0.75 4.52 3.90 2nnzA20 MET 1 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 2nnzA20 MET 1 HB3 0.01 -0.02 -0.01 -0.04 2.03 1.96 2nnzA20 MET 1 HG2 0.01 -0.01 0.02 -0.04 2.63 2.60 2nnzA20 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 2nnzA20 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 2nnzA20 GLY 2 H 0.00 0.13 0.11 -0.55 8.43 8.12 2nnzA20 GLY 2 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2nnzA20 GLY 2 HA3 0.01 0.14 0.89 -0.51 4.01 4.53 2nnzA20 GLU 3 H 0.01 -0.02 0.16 -0.55 8.60 8.20 2nnzA20 GLU 3 HA 0.01 0.22 0.75 -0.75 4.29 4.51 2nnzA20 GLU 3 HB2 0.00 -0.05 0.08 -0.04 2.09 2.09 2nnzA20 GLU 3 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 2nnzA20 GLU 3 HG2 0.00 0.10 -0.10 -0.04 2.34 2.31 2nnzA20 GLU 3 HG3 0.00 -0.19 -0.60 -0.04 2.34 1.50 2nnzA20 ARG 4 H 0.01 -0.04 0.18 -0.55 8.46 8.05 2nnzA20 ARG 4 HA 0.01 0.03 0.34 -0.75 4.34 3.96 2nnzA20 ARG 4 HB2 0.02 0.27 -0.08 -0.04 1.90 2.07 2nnzA20 ARG 4 HB3 0.02 -0.19 0.16 -0.04 1.80 1.75 2nnzA20 ARG 4 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 2nnzA20 ARG 4 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 2nnzA20 ARG 4 HD2 0.01 0.20 -0.11 -0.04 3.22 3.29 2nnzA20 ARG 4 HD3 0.01 -0.42 -0.30 -0.04 3.22 2.47 2nnzA20 GLY 5 H 0.02 -0.04 0.15 -0.55 8.43 8.02 2nnzA20 GLY 5 HA2 0.02 0.22 0.59 -0.51 4.01 4.33 2nnzA20 GLY 5 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 2nnzA20 VAL 6 H 0.04 0.08 0.14 -0.55 8.24 7.94 2nnzA20 VAL 6 HA 0.19 0.16 1.06 -0.75 4.13 4.79 2nnzA20 VAL 6 HB 0.05 0.01 0.27 -0.04 2.12 2.42 2nnzA20 VAL 6 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 2nnzA20 VAL 6 HG23 -0.13 0.04 0.14 -0.04 0.95 0.96 2nnzA20 GLU 7 H 0.11 0.25 -0.29 -0.55 8.60 8.13 2nnzA20 GLU 7 HA 0.22 0.12 0.55 -0.75 4.29 4.42 2nnzA20 GLU 7 HB2 0.06 -0.02 -0.06 -0.04 2.09 2.04 2nnzA20 GLU 7 HB3 0.08 0.03 0.16 -0.04 1.99 2.22 2nnzA20 GLU 7 HG2 0.07 -0.14 -0.53 -0.04 2.34 1.70 2nnzA20 GLU 7 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.29 2nnzA20 MET 8 H 0.07 0.35 0.14 -0.55 8.47 8.48 2nnzA20 MET 8 HA 0.02 0.21 0.96 -0.75 4.52 4.96 2nnzA20 MET 8 HB2 0.03 -0.04 0.01 -0.04 2.15 2.10 2nnzA20 MET 8 HB3 0.01 -0.02 0.06 -0.04 2.03 2.04 2nnzA20 MET 8 HG2 0.00 -0.01 -0.10 -0.04 2.63 2.49 2nnzA20 MET 8 HG3 0.01 0.07 -0.00 -0.04 2.56 2.59 2nnzA20 MET 8 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 2nnzA20 ARG 9 H 0.01 0.23 0.14 -0.55 8.46 8.30 2nnzA20 ARG 9 HA -0.01 0.19 1.10 -0.75 4.34 4.86 2nnzA20 ARG 9 HB2 -0.01 0.09 -0.09 -0.04 1.90 1.85 2nnzA20 ARG 9 HB3 0.00 -0.08 -0.07 -0.04 1.80 1.62 2nnzA20 ARG 9 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2nnzA20 ARG 9 HG3 0.01 -0.00 0.00 -0.04 1.67 1.64 2nnzA20 ARG 9 HD2 0.01 -0.06 -0.52 -0.04 3.22 2.61 2nnzA20 ARG 9 HD3 0.01 0.02 -0.14 -0.04 3.22 3.07 2nnzA20 LEU 10 H 0.01 0.61 0.33 -0.55 8.37 8.78 2nnzA20 LEU 10 HA 0.03 0.08 0.98 -0.75 4.35 4.68 2nnzA20 LEU 10 HB2 0.06 0.07 -0.15 -0.04 1.64 1.58 2nnzA20 LEU 10 HB3 0.04 0.01 -0.07 -0.04 1.64 1.58 2nnzA20 LEU 10 HG 0.04 0.08 -0.04 -0.04 1.64 1.68 2nnzA20 LEU 10 HD13 0.08 0.01 -0.16 -0.04 0.93 0.82 2nnzA20 LEU 10 HD23 0.03 0.04 -0.39 -0.04 0.89 0.52 2nnzA20 ARG 11 H 0.04 0.46 0.34 -0.55 8.46 8.75 2nnzA20 ARG 11 HA 0.03 0.12 1.07 -0.75 4.34 4.81 2nnzA20 ARG 11 HB2 0.02 -0.22 0.28 -0.04 1.90 1.95 2nnzA20 ARG 11 HB3 0.03 0.00 0.12 -0.04 1.80 1.91 2nnzA20 ARG 11 HG2 0.02 -0.02 0.09 -0.04 1.67 1.72 2nnzA20 ARG 11 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 2nnzA20 ARG 11 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.16 2nnzA20 ARG 11 HD3 0.02 0.21 0.15 -0.04 3.22 3.56 2nnzA20 ILE 12 H 0.05 0.42 0.18 -0.55 8.25 8.35 2nnzA20 ILE 12 HA 0.11 0.18 0.76 -0.75 4.18 4.47 2nnzA20 ILE 12 HB 0.11 -0.06 -0.21 -0.04 1.89 1.69 2nnzA20 ILE 12 HG12 0.32 0.01 -0.08 -0.04 1.49 1.71 2nnzA20 ILE 12 HG13 0.18 0.18 -0.11 -0.04 1.21 1.43 2nnzA20 ILE 12 HG23 0.21 -0.01 -0.24 -0.04 0.93 0.85 2nnzA20 ILE 12 HD13 0.26 -0.01 -0.19 -0.04 0.88 0.90 2nnzA20 ARG 13 H 0.08 0.33 0.16 -0.55 8.46 8.47 2nnzA20 ARG 13 HA 0.12 0.10 1.05 -0.75 4.34 4.86 2nnzA20 ARG 13 HB2 0.05 0.09 0.08 -0.04 1.90 2.08 2nnzA20 ARG 13 HB3 0.04 -0.05 0.06 -0.04 1.80 1.81 2nnzA20 ARG 13 HG2 0.02 0.11 0.15 -0.04 1.67 1.90 2nnzA20 ARG 13 HG3 0.00 -0.04 -0.15 -0.04 1.67 1.44 2nnzA20 ARG 13 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 2nnzA20 ARG 13 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 2nnzA20 PHE 14 H 0.19 0.93 0.42 -0.55 8.34 9.33 2nnzA20 PHE 14 HA -0.04 0.22 0.90 -0.75 4.62 4.94 2nnzA20 PHE 14 HB2 -0.01 0.02 -0.03 -0.04 3.15 3.09 2nnzA20 PHE 14 HB3 -0.01 -0.16 -0.05 -0.04 3.06 2.79 2nnzA20 PHE 14 HD2 -0.01 -0.05 -0.47 -0.04 7.28 6.72 2nnzA20 PHE 14 HE2 0.06 -0.02 -0.18 -0.04 7.38 7.21 2nnzA20 PHE 14 HZ 0.21 -0.04 -0.18 -0.04 7.32 7.27 2nnzA20 GLU 15 H -0.10 0.30 0.07 -0.55 8.60 8.32 2nnzA20 GLU 15 HA -0.01 0.06 0.32 -0.75 4.29 3.91 2nnzA20 GLU 15 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 2nnzA20 GLU 15 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 2nnzA20 GLU 15 HG2 -0.06 -0.05 0.08 -0.04 2.34 2.27 2nnzA20 GLU 15 HG3 -0.03 0.04 0.07 -0.04 2.34 2.37 2nnzA20 SER 16 H 0.12 -0.02 -0.66 -0.55 8.46 7.35 2nnzA20 SER 16 HA 0.03 0.23 0.89 -0.75 4.49 4.89 2nnzA20 SER 16 HB2 0.04 0.03 0.18 -0.04 3.95 4.16 2nnzA20 SER 16 HB3 0.03 0.04 0.00 -0.04 3.93 3.97 2nnzA20 ALA 17 H 0.09 0.92 0.01 -0.55 8.40 8.88 2nnzA20 ALA 17 HA 0.01 0.05 0.43 -0.75 4.34 4.08 2nnzA20 ALA 17 HB3 -0.02 -0.01 -0.17 -0.04 1.41 1.17 2nnzA20 GLU 18 H -0.01 0.18 0.21 -0.55 8.60 8.43 2nnzA20 GLU 18 HA 0.03 0.11 1.03 -0.75 4.29 4.71 2nnzA20 GLU 18 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 2nnzA20 GLU 18 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 2nnzA20 GLU 18 HG2 -0.02 -0.11 0.17 -0.04 2.34 2.33 2nnzA20 GLU 18 HG3 -0.02 0.14 -0.07 -0.04 2.34 2.35 2nnzA20 CYS 19 H 0.01 0.27 0.19 -0.55 8.50 8.42 2nnzA20 CYS 19 HA -0.04 -0.00 0.42 -0.75 4.58 4.20 2nnzA20 CYS 19 HB2 -0.03 0.03 -0.13 -0.04 2.97 2.80 2nnzA20 CYS 19 HB3 -0.09 -0.08 0.08 -0.04 2.97 2.83 2nnzA20 GLU 20 H -0.03 0.14 0.16 -0.55 8.60 8.33 2nnzA20 GLU 20 HA 0.01 0.25 0.94 -0.75 4.29 4.73 2nnzA20 GLU 20 HB2 -0.01 -0.22 0.10 -0.04 2.09 1.92 2nnzA20 GLU 20 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 2nnzA20 GLU 20 HG2 0.00 0.09 -0.48 -0.04 2.34 1.91 2nnzA20 GLU 20 HG3 0.00 -0.03 -0.07 -0.04 2.34 2.20 2nnzA20 VAL 21 H 0.00 0.51 0.29 -0.55 8.24 8.49 2nnzA20 VAL 21 HA -0.03 0.15 0.86 -0.75 4.13 4.36 2nnzA20 VAL 21 HB -0.03 -0.00 -0.15 -0.04 2.12 1.89 2nnzA20 VAL 21 HG13 0.00 0.01 -0.43 -0.04 0.97 0.52 2nnzA20 VAL 21 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 2nnzA20 GLU 22 H -0.07 0.44 0.33 -0.55 8.60 8.76 2nnzA20 GLU 22 HA -0.06 0.10 0.79 -0.75 4.29 4.37 2nnzA20 GLU 22 HB2 -0.21 -0.04 0.06 -0.04 2.09 1.86 2nnzA20 GLU 22 HB3 -0.18 -0.04 0.03 -0.04 1.99 1.76 2nnzA20 GLU 22 HG2 0.00 0.04 -0.07 -0.04 2.34 2.28 2nnzA20 GLU 22 HG3 -0.02 -0.03 -0.15 -0.04 2.34 2.10 2nnzA20 LEU 23 H -0.20 0.16 0.10 -0.55 8.37 7.88 2nnzA20 LEU 23 HA -0.18 0.09 0.53 -0.75 4.35 4.04 2nnzA20 LEU 23 HB2 0.02 0.23 -0.05 -0.04 1.64 1.81 2nnzA20 LEU 23 HB3 -0.01 0.26 0.03 -0.04 1.64 1.88 2nnzA20 LEU 23 HG 0.07 -0.10 -0.47 -0.04 1.64 1.09 2nnzA20 LEU 23 HD13 0.26 0.03 -0.04 -0.04 0.93 1.14 2nnzA20 LEU 23 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2nnzA20 TYR 24 H 0.01 0.27 0.10 -0.55 8.29 8.12 2nnzA20 TYR 24 HA 0.05 0.15 1.01 -0.75 4.56 5.01 2nnzA20 TYR 24 HB2 0.07 0.04 0.10 -0.04 3.06 3.22 2nnzA20 TYR 24 HB3 0.05 -0.03 0.12 -0.04 2.98 3.08 2nnzA20 TYR 24 HD2 0.04 -0.04 -0.09 -0.04 7.15 7.03 2nnzA20 TYR 24 HE2 0.03 0.06 -0.04 -0.04 6.85 6.86 2nnzA20 GLU 25 H 0.16 0.21 0.13 -0.55 8.60 8.55 2nnzA20 GLU 25 HA 0.06 0.03 0.25 -0.75 4.29 3.87 2nnzA20 GLU 25 HB2 0.05 0.01 -0.01 -0.04 2.09 2.11 2nnzA20 GLU 25 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 2nnzA20 GLU 25 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 2nnzA20 GLU 25 HG3 0.05 0.14 0.00 -0.04 2.34 2.50 2nnzA20 GLU 26 H 0.19 -0.02 -0.83 -0.55 8.60 7.39 2nnzA20 GLU 26 HA 0.11 0.05 0.25 -0.75 4.29 3.95 2nnzA20 GLU 26 HB2 0.12 0.04 0.07 -0.04 2.09 2.28 2nnzA20 GLU 26 HB3 0.15 -0.05 0.06 -0.04 1.99 2.10 2nnzA20 GLU 26 HG2 0.23 0.04 0.03 -0.04 2.34 2.60 2nnzA20 GLU 26 HG3 0.18 -0.00 -0.20 -0.04 2.34 2.27 2nnzA20 TRP 27 H 0.30 0.21 -0.56 -0.55 7.97 7.38 2nnzA20 TRP 27 HA 0.05 0.05 0.53 -0.75 4.62 4.51 2nnzA20 TRP 27 HB2 0.05 -0.02 -0.06 -0.04 3.23 3.17 2nnzA20 TRP 27 HB3 0.02 -0.00 0.03 -0.04 3.23 3.23 2nnzA20 TRP 27 HD1 0.05 0.03 -0.10 -0.04 7.22 7.16 2nnzA20 TRP 27 HE1 0.07 -0.01 -0.07 -0.04 10.20 10.16 2nnzA20 TRP 27 HE3 -0.06 0.02 -0.11 -0.04 7.59 7.40 2nnzA20 TRP 27 HZ2 -0.41 0.12 -0.06 -0.04 7.44 7.05 2nnzA20 TRP 27 HZ3 -0.28 0.04 -0.12 -0.04 7.13 6.72 2nnzA20 TRP 27 HH2 -1.12 0.07 -0.10 -0.04 7.19 5.99 2nnzA20 ALA 28 H 0.01 -0.00 -0.13 -0.55 8.40 7.73 2nnzA20 ALA 28 HA -0.05 0.18 0.35 -0.75 4.34 4.06 2nnzA20 ALA 28 HB3 -0.19 -0.02 0.01 -0.04 1.41 1.17 2nnzA20 PRO 29 HA -0.11 0.07 0.35 -0.51 4.44 4.24 2nnzA20 PRO 29 HB2 -0.07 0.08 -0.05 -0.04 2.28 2.20 2nnzA20 PRO 29 HB3 -0.05 0.07 0.11 -0.04 2.02 2.11 2nnzA20 PRO 29 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 2nnzA20 PRO 29 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 2nnzA20 PRO 29 HD2 -0.04 0.16 0.21 -0.04 3.68 3.96 2nnzA20 PRO 29 HD3 -0.02 0.16 0.19 -0.04 3.65 3.93 2nnzA20 GLU 30 H -0.15 0.10 -0.39 -0.55 8.60 7.62 2nnzA20 GLU 30 HA -0.12 0.12 0.37 -0.75 4.29 3.90 2nnzA20 GLU 30 HB2 -0.13 -0.05 0.02 -0.04 2.09 1.89 2nnzA20 GLU 30 HB3 -0.11 0.07 -0.06 -0.04 1.99 1.85 2nnzA20 GLU 30 HG2 -0.05 0.05 -0.01 -0.04 2.34 2.29 2nnzA20 GLU 30 HG3 -0.07 0.03 -0.01 -0.04 2.34 2.26 2nnzA20 THR 31 H -0.43 0.15 -0.20 -0.55 8.28 7.26 2nnzA20 THR 31 HA -0.39 0.07 0.34 -0.75 4.39 3.66 2nnzA20 THR 31 HB -2.62 0.01 -0.15 -0.04 4.32 1.53 2nnzA20 THR 31 HG23 -0.11 0.02 -0.15 -0.04 1.22 0.95 2nnzA20 VAL 32 H -0.58 0.46 -0.21 -0.55 8.24 7.36 2nnzA20 VAL 32 HA -0.32 0.00 0.26 -0.75 4.13 3.31 2nnzA20 VAL 32 HB -0.17 0.19 0.00 -0.04 2.12 2.11 2nnzA20 VAL 32 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.77 2nnzA20 VAL 32 HG23 -0.21 -0.01 -0.19 -0.04 0.95 0.50 2nnzA20 ARG 33 H -0.21 0.33 -0.67 -0.55 8.46 7.36 2nnzA20 ARG 33 HA -0.08 0.01 0.34 -0.75 4.34 3.86 2nnzA20 ARG 33 HB2 -0.10 0.04 0.14 -0.04 1.90 1.93 2nnzA20 ARG 33 HB3 -0.10 0.10 0.06 -0.04 1.80 1.81 2nnzA20 ARG 33 HG2 -0.05 -0.01 -0.05 -0.04 1.67 1.52 2nnzA20 ARG 33 HG3 -0.05 -0.03 0.03 -0.04 1.67 1.58 2nnzA20 ARG 33 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 2nnzA20 ARG 33 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.13 2nnzA20 ALA 34 H -0.16 0.46 -0.23 -0.55 8.40 7.92 2nnzA20 ALA 34 HA -0.04 0.07 0.42 -0.75 4.34 4.03 2nnzA20 ALA 34 HB3 -0.07 0.05 0.01 -0.04 1.41 1.37 2nnzA20 ILE 35 H -0.11 0.28 -0.15 -0.55 8.25 7.72 2nnzA20 ILE 35 HA 0.03 0.06 0.29 -0.75 4.18 3.82 2nnzA20 ILE 35 HB 0.01 0.04 -0.08 -0.04 1.89 1.81 2nnzA20 ILE 35 HG12 -0.15 0.10 0.11 -0.04 1.49 1.51 2nnzA20 ILE 35 HG13 0.02 -0.05 -0.05 -0.04 1.21 1.08 2nnzA20 ILE 35 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.90 2nnzA20 ILE 35 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 2nnzA20 ALA 36 H -0.04 0.49 -0.23 -0.55 8.40 8.07 2nnzA20 ALA 36 HA 0.00 -0.01 0.30 -0.75 4.34 3.87 2nnzA20 ALA 36 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 2nnzA20 ASP 37 H -0.02 0.24 -0.61 -0.55 8.40 7.47 2nnzA20 ASP 37 HA -0.00 -0.01 0.51 -0.75 4.63 4.38 2nnzA20 ASP 37 HB2 -0.02 0.16 0.18 -0.04 2.71 2.99 2nnzA20 ASP 37 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 2nnzA20 ALA 38 H 0.02 0.40 -0.40 -0.55 8.40 7.86 2nnzA20 ALA 38 HA 0.03 0.10 0.72 -0.75 4.34 4.44 2nnzA20 ALA 38 HB3 0.06 -0.03 0.13 -0.04 1.41 1.53 2nnzA20 LEU 39 H 0.02 0.21 -0.53 -0.55 8.37 7.52 2nnzA20 LEU 39 HA 0.03 -0.13 0.33 -0.75 4.35 3.83 2nnzA20 LEU 39 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 2nnzA20 LEU 39 HB3 0.01 -0.12 0.25 -0.04 1.64 1.74 2nnzA20 LEU 39 HG 0.01 0.23 0.12 -0.04 1.64 1.96 2nnzA20 LEU 39 HD13 0.01 -0.04 0.10 -0.04 0.93 0.96 2nnzA20 LEU 39 HD23 0.02 -0.13 0.05 -0.04 0.89 0.79 2nnzA20 PRO 40 HA 0.00 0.05 0.34 -0.51 4.44 4.33 2nnzA20 PRO 40 HB2 0.00 0.01 0.14 -0.04 2.28 2.38 2nnzA20 PRO 40 HB3 -0.00 -0.02 0.04 -0.04 2.02 1.99 2nnzA20 PRO 40 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2nnzA20 PRO 40 HG3 0.00 -0.02 0.06 -0.04 2.03 2.04 2nnzA20 PRO 40 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 2nnzA20 PRO 40 HD3 0.01 -0.17 0.27 -0.04 3.65 3.73 2nnzA20 ILE 41 H -0.00 0.29 0.32 -0.55 8.25 8.30 2nnzA20 ILE 41 HA -0.00 0.03 0.76 -0.75 4.18 4.21 2nnzA20 ILE 41 HB 0.03 0.07 0.09 -0.04 1.89 2.05 2nnzA20 ILE 41 HG12 0.01 -0.11 0.10 -0.04 1.49 1.45 2nnzA20 ILE 41 HG13 0.02 0.32 -0.56 -0.04 1.21 0.94 2nnzA20 ILE 41 HG23 0.02 -0.01 0.01 -0.04 0.93 0.91 2nnzA20 ILE 41 HD13 0.03 -0.04 0.01 -0.04 0.88 0.84 2nnzA20 LYS 42 H -0.02 0.13 0.20 -0.55 8.42 8.18 2nnzA20 LYS 42 HA -0.08 0.16 0.87 -0.75 4.32 4.51 2nnzA20 LYS 42 HB2 -0.03 -0.01 0.19 -0.04 1.87 1.97 2nnzA20 LYS 42 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.70 2nnzA20 LYS 42 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 2nnzA20 LYS 42 HG3 -0.06 0.02 0.00 -0.04 1.46 1.38 2nnzA20 LYS 42 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 2nnzA20 LYS 42 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2nnzA20 LYS 42 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2nnzA20 LYS 42 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 2nnzA20 SER 43 H -0.17 0.68 0.53 -0.55 8.46 8.95 2nnzA20 SER 43 HA -0.04 0.11 0.80 -0.75 4.49 4.61 2nnzA20 SER 43 HB2 0.04 0.31 0.08 -0.04 3.95 4.35 2nnzA20 SER 43 HB3 -0.12 -0.01 -0.24 -0.04 3.93 3.52 2nnzA20 THR 44 H 0.01 0.21 0.19 -0.55 8.28 8.13 2nnzA20 THR 44 HA -0.11 0.10 0.89 -0.75 4.39 4.51 2nnzA20 THR 44 HB 0.03 0.01 0.02 -0.04 4.32 4.35 2nnzA20 THR 44 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.11 2nnzA20 ALA 45 H -0.14 0.48 0.20 -0.55 8.40 8.39 2nnzA20 ALA 45 HA 0.21 0.08 0.59 -0.75 4.34 4.46 2nnzA20 ALA 45 HB3 0.06 0.10 -0.01 -0.04 1.41 1.51 2nnzA20 ASN 46 H 0.08 0.30 0.15 -0.55 8.53 8.51 2nnzA20 ASN 46 HA 0.02 0.08 0.95 -0.75 4.76 5.06 2nnzA20 ASN 46 HB2 -0.24 0.29 0.28 -0.04 2.88 3.17 2nnzA20 ASN 46 HB3 -0.24 0.02 0.02 -0.04 2.79 2.55 2nnzA20 ASN 46 HD21 0.37 0.04 0.04 -0.04 7.03 7.45 2nnzA20 ASN 46 HD22 0.19 -0.04 -0.00 -0.04 7.74 7.85 2nnzA20 ARG 47 H 0.04 0.06 0.19 -0.55 8.46 8.19 2nnzA20 ARG 47 HA 0.07 0.17 0.65 -0.75 4.34 4.47 2nnzA20 ARG 47 HB2 0.04 -0.17 0.18 -0.04 1.90 1.91 2nnzA20 ARG 47 HB3 0.04 0.02 -0.07 -0.04 1.80 1.75 2nnzA20 ARG 47 HG2 0.09 -0.01 -0.20 -0.04 1.67 1.50 2nnzA20 ARG 47 HG3 0.06 0.00 -0.62 -0.04 1.67 1.07 2nnzA20 ARG 47 HD2 0.05 0.06 -0.12 -0.04 3.22 3.17 2nnzA20 ARG 47 HD3 0.03 0.00 -0.14 -0.04 3.22 3.08 2nnzA20 TRP 48 H 0.16 0.43 0.34 -0.55 7.97 8.35 2nnzA20 TRP 48 HA 0.02 0.05 0.65 -0.75 4.62 4.59 2nnzA20 TRP 48 HB2 0.00 0.04 -0.24 -0.04 3.23 3.00 2nnzA20 TRP 48 HB3 0.02 0.09 -0.14 -0.04 3.23 3.16 2nnzA20 TRP 48 HD1 0.04 0.16 -0.48 -0.04 7.22 6.89 2nnzA20 TRP 48 HE1 0.02 -0.03 -0.24 -0.04 10.20 9.92 2nnzA20 TRP 48 HE3 0.27 0.05 -0.03 -0.04 7.59 7.84 2nnzA20 TRP 48 HZ2 0.04 0.02 0.05 -0.04 7.44 7.50 2nnzA20 TRP 48 HZ3 0.17 -0.01 -0.00 -0.04 7.13 7.25 2nnzA20 TRP 48 HH2 0.07 -0.00 0.01 -0.04 7.19 7.23 2nnzA20 GLY 49 H -0.65 0.15 0.06 -0.55 8.43 7.45 2nnzA20 GLY 49 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 2nnzA20 GLY 49 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 2nnzA20 ASP 50 H 0.09 0.14 0.25 -0.55 8.40 8.34 2nnzA20 ASP 50 HA 0.09 0.07 0.34 -0.75 4.63 4.38 2nnzA20 ASP 50 HB2 0.12 0.09 0.06 -0.04 2.71 2.94 2nnzA20 ASP 50 HB3 0.11 -0.04 0.07 -0.04 2.70 2.80 2nnzA20 GLU 51 H 0.22 0.92 -0.20 -0.55 8.60 8.99 2nnzA20 GLU 51 HA 0.11 0.33 0.81 -0.75 4.29 4.79 2nnzA20 GLU 51 HB2 0.33 -0.05 -0.36 -0.04 2.09 1.97 2nnzA20 GLU 51 HB3 -0.00 -0.06 -0.17 -0.04 1.99 1.72 2nnzA20 GLU 51 HG2 0.11 0.23 0.12 -0.04 2.34 2.75 2nnzA20 GLU 51 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.18 2nnzA20 ILE 52 H 0.05 0.31 0.18 -0.55 8.25 8.24 2nnzA20 ILE 52 HA -0.01 0.31 0.93 -0.75 4.18 4.66 2nnzA20 ILE 52 HB -0.01 -0.05 -0.17 -0.04 1.89 1.62 2nnzA20 ILE 52 HG12 0.15 -0.06 -0.17 -0.04 1.49 1.37 2nnzA20 ILE 52 HG13 0.15 0.11 -0.05 -0.04 1.21 1.38 2nnzA20 ILE 52 HG23 0.10 -0.05 -0.17 -0.04 0.93 0.76 2nnzA20 ILE 52 HD13 0.07 0.05 -0.01 -0.04 0.88 0.95 2nnzA20 TYR 53 H -0.35 0.37 0.19 -0.55 8.29 7.95 2nnzA20 TYR 53 HA -0.04 0.49 1.10 -0.75 4.56 5.35 2nnzA20 TYR 53 HB2 0.13 0.00 -0.09 -0.04 3.06 3.07 2nnzA20 TYR 53 HB3 0.04 -0.00 -0.15 -0.04 2.98 2.83 2nnzA20 TYR 53 HD2 -0.01 -0.01 -0.17 -0.04 7.15 6.92 2nnzA20 TYR 53 HE2 -0.08 -0.02 -0.05 -0.04 6.85 6.66 2nnzA20 PHE 54 H -0.23 0.39 0.23 -0.55 8.34 8.17 2nnzA20 PHE 54 HA 0.18 0.17 0.92 -0.75 4.62 5.13 2nnzA20 PHE 54 HB2 0.08 0.13 -0.10 -0.04 3.15 3.22 2nnzA20 PHE 54 HB3 0.12 -0.12 -0.20 -0.04 3.06 2.82 2nnzA20 PHE 54 HD2 0.20 0.04 -0.49 -0.04 7.28 6.98 2nnzA20 PHE 54 HE2 0.19 0.00 -0.18 -0.04 7.38 7.35 2nnzA20 PHE 54 HZ 0.13 -0.01 -0.14 -0.04 7.32 7.27 2nnzA20 THR 55 H 0.28 0.18 0.22 -0.55 8.28 8.41 2nnzA20 THR 55 HA 0.16 0.21 0.85 -0.75 4.39 4.85 2nnzA20 THR 55 HB 0.12 -0.01 0.06 -0.04 4.32 4.45 2nnzA20 THR 55 HG23 0.06 0.01 0.07 -0.04 1.22 1.32 2nnzA20 THR 56 H 0.16 0.20 0.27 -0.55 8.28 8.36 2nnzA20 THR 56 HA 0.15 0.29 0.92 -0.75 4.39 5.00 2nnzA20 THR 56 HB 0.14 0.02 0.13 -0.04 4.32 4.56 2nnzA20 THR 56 HG23 0.23 0.05 -0.04 -0.04 1.22 1.42 2nnzA20 GLN 57 H 0.09 0.04 0.07 -0.55 8.47 8.12 2nnzA20 GLN 57 HA 0.05 0.00 0.30 -0.75 4.36 3.96 2nnzA20 GLN 57 HB2 0.04 0.23 0.31 -0.04 2.15 2.69 2nnzA20 GLN 57 HB3 0.03 -0.06 0.16 -0.04 2.02 2.11 2nnzA20 GLN 57 HG2 0.04 -0.06 -0.10 -0.04 2.40 2.24 2nnzA20 GLN 57 HG3 0.05 -0.06 -0.80 -0.04 2.39 1.54 2nnzA20 GLN 57 HE21 0.03 0.13 -0.01 -0.04 6.97 7.08 2nnzA20 GLN 57 HE22 0.02 -0.07 0.03 -0.04 7.69 7.63 2nnzA20 VAL 58 H 0.09 -0.02 -0.55 -0.55 8.24 7.21 2nnzA20 VAL 58 HA 0.05 0.12 0.65 -0.75 4.13 4.19 2nnzA20 VAL 58 HB 0.06 0.12 -0.03 -0.04 2.12 2.23 2nnzA20 VAL 58 HG13 0.11 -0.03 0.04 -0.04 0.97 1.05 2nnzA20 VAL 58 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.70 2nnzA20 ALA 59 H 0.04 0.23 0.12 -0.55 8.40 8.25 2nnzA20 ALA 59 HA 0.08 0.17 0.83 -0.75 4.34 4.67 2nnzA20 ALA 59 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2nnzA20 VAL 60 H 0.14 0.33 0.01 -0.55 8.24 8.17 2nnzA20 VAL 60 HA 0.05 0.17 0.92 -0.75 4.13 4.53 2nnzA20 VAL 60 HB 0.00 0.02 -0.11 -0.04 2.12 1.99 2nnzA20 VAL 60 HG13 0.10 0.01 0.04 -0.04 0.97 1.08 2nnzA20 VAL 60 HG23 -0.09 0.00 -0.10 -0.04 0.95 0.72 2nnzA20 GLU 61 H 0.08 0.26 0.08 -0.55 8.60 8.47 2nnzA20 GLU 61 HA 0.27 0.18 1.00 -0.75 4.29 4.98 2nnzA20 GLU 61 HB2 0.08 -0.02 -0.06 -0.04 2.09 2.04 2nnzA20 GLU 61 HB3 0.08 0.01 -0.09 -0.04 1.99 1.95 2nnzA20 GLU 61 HG2 0.11 -0.00 0.07 -0.04 2.34 2.48 2nnzA20 GLU 61 HG3 0.11 0.07 -0.02 -0.04 2.34 2.45 2nnzA20 LYS 62 H 0.25 0.26 0.21 -0.55 8.42 8.58 2nnzA20 LYS 62 HA 0.09 0.19 0.76 -0.75 4.32 4.60 2nnzA20 LYS 62 HB2 0.08 0.02 -0.22 -0.04 1.87 1.72 2nnzA20 LYS 62 HB3 0.24 0.02 -0.06 -0.04 1.79 1.95 2nnzA20 LYS 62 HG2 0.10 0.01 -0.13 -0.04 1.46 1.40 2nnzA20 LYS 62 HG3 0.05 0.03 0.07 -0.04 1.46 1.57 2nnzA20 LYS 62 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.56 2nnzA20 LYS 62 HD3 0.04 0.06 -0.06 -0.04 1.68 1.68 2nnzA20 LYS 62 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 2nnzA20 LYS 62 HE3 -0.06 -0.07 -0.06 -0.04 2.99 2.75 2nnzA20 GLU 63 H 0.07 0.17 0.07 -0.55 8.60 8.36 2nnzA20 GLU 63 HA 0.08 0.20 0.87 -0.75 4.29 4.68 2nnzA20 GLU 63 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 2nnzA20 GLU 63 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 2nnzA20 GLU 63 HG2 0.05 0.01 0.22 -0.04 2.34 2.57 2nnzA20 GLU 63 HG3 0.03 0.02 0.10 -0.04 2.34 2.45 2nnzA20 GLU 64 H 0.14 0.39 -0.04 -0.55 8.60 8.54 2nnzA20 GLU 64 HA 0.08 0.10 0.42 -0.75 4.29 4.13 2nnzA20 GLU 64 HB2 0.09 0.08 0.17 -0.04 2.09 2.38 2nnzA20 GLU 64 HB3 0.13 -0.13 -0.36 -0.04 1.99 1.59 2nnzA20 GLU 64 HG2 0.27 0.10 -0.15 -0.04 2.34 2.51 2nnzA20 GLU 64 HG3 0.14 -0.12 0.05 -0.04 2.34 2.37 2nnzA20 ASN 65 H 0.09 0.17 0.09 -0.55 8.53 8.34 2nnzA20 ASN 65 HA 0.07 0.05 0.39 -0.75 4.76 4.52 2nnzA20 ASN 65 HB2 0.24 0.16 -0.09 -0.04 2.88 3.14 2nnzA20 ASN 65 HB3 0.05 -0.06 0.42 -0.04 2.79 3.15 2nnzA20 ASN 65 HD21 0.04 -0.07 -0.00 -0.04 7.03 6.95 2nnzA20 ASN 65 HD22 0.04 0.08 -0.06 -0.04 7.74 7.76 2nnzA20 SER 66 H 0.01 0.35 0.20 -0.55 8.46 8.48 2nnzA20 SER 66 HA -0.04 -0.08 -0.12 -0.75 4.49 3.50 2nnzA20 SER 66 HB2 0.03 -0.06 -0.29 -0.04 3.95 3.59 2nnzA20 SER 66 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2nnzA20 LYS 67 H -0.06 0.36 -0.19 -0.55 8.42 7.98 2nnzA20 LYS 67 HA -0.03 0.23 0.90 -0.75 4.32 4.66 2nnzA20 LYS 67 HB2 -0.04 -0.08 0.13 -0.04 1.87 1.85 2nnzA20 LYS 67 HB3 -0.01 0.03 0.03 -0.04 1.79 1.79 2nnzA20 LYS 67 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.33 2nnzA20 LYS 67 HG3 -0.05 0.04 0.19 -0.04 1.46 1.59 2nnzA20 LYS 67 HD2 -0.09 -0.04 -0.50 -0.04 1.69 1.03 2nnzA20 LYS 67 HD3 -0.06 0.15 -0.22 -0.04 1.68 1.51 2nnzA20 LYS 67 HE2 -0.00 -0.09 -0.26 -0.04 2.99 2.60 2nnzA20 LYS 67 HE3 -0.06 0.00 -0.70 -0.04 2.99 2.20 2nnzA20 ASP 68 H -0.05 0.11 0.16 -0.55 8.40 8.07 2nnzA20 ASP 68 HA -0.12 0.10 0.74 -0.75 4.63 4.60 2nnzA20 ASP 68 HB2 -0.08 0.10 0.13 -0.04 2.71 2.81 2nnzA20 ASP 68 HB3 -0.06 0.04 -0.23 -0.04 2.70 2.40 2nnzA20 VAL 69 H -0.08 0.01 0.12 -0.55 8.24 7.74 2nnzA20 VAL 69 HA -0.13 0.32 0.94 -0.75 4.13 4.50 2nnzA20 VAL 69 HB -0.05 -0.07 0.03 -0.04 2.12 1.98 2nnzA20 VAL 69 HG13 -0.07 0.02 -0.04 -0.04 0.97 0.84 2nnzA20 VAL 69 HG23 -0.06 0.06 -0.23 -0.04 0.95 0.67 2nnzA20 VAL 70 H -0.14 0.37 0.15 -0.55 8.24 8.07 2nnzA20 VAL 70 HA -0.04 0.06 0.55 -0.75 4.13 3.94 2nnzA20 VAL 70 HB 0.03 -0.01 0.01 -0.04 2.12 2.10 2nnzA20 VAL 70 HG13 -0.04 -0.01 -0.31 -0.04 0.97 0.57 2nnzA20 VAL 70 HG23 -0.34 0.01 -0.30 -0.04 0.95 0.28 2nnzA20 GLU 71 H -0.00 0.10 0.12 -0.55 8.60 8.28 2nnzA20 GLU 71 HA -0.04 0.12 0.68 -0.75 4.29 4.30 2nnzA20 GLU 71 HB2 0.00 0.03 0.01 -0.04 2.09 2.09 2nnzA20 GLU 71 HB3 -0.02 0.02 0.11 -0.04 1.99 2.06 2nnzA20 GLU 71 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.31 2nnzA20 GLU 71 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.27 2nnzA20 LEU 72 H -0.06 0.10 0.18 -0.55 8.37 8.05 2nnzA20 LEU 72 HA -0.09 0.04 0.38 -0.75 4.35 3.92 2nnzA20 LEU 72 HB2 -0.10 0.01 0.16 -0.04 1.64 1.67 2nnzA20 LEU 72 HB3 -0.10 -0.01 0.17 -0.04 1.64 1.65 2nnzA20 LEU 72 HG -0.48 0.06 -0.15 -0.04 1.64 1.03 2nnzA20 LEU 72 HD13 -0.17 0.00 -0.03 -0.04 0.93 0.70 2nnzA20 LEU 72 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.72 2nnzA20 GLY 73 H -0.24 0.20 0.21 -0.55 8.43 8.06 2nnzA20 GLY 73 HA2 -0.36 0.01 0.44 -0.51 4.01 3.59 2nnzA20 GLY 73 HA3 -0.08 0.19 0.92 -0.51 4.01 4.53 2nnzA20 ASP 74 H 0.06 0.38 -0.12 -0.55 8.40 8.17 2nnzA20 ASP 74 HA 0.01 -0.05 0.56 -0.75 4.63 4.39 2nnzA20 ASP 74 HB2 0.08 0.05 0.19 -0.04 2.71 2.99 2nnzA20 ASP 74 HB3 0.08 -0.01 0.11 -0.04 2.70 2.84 2nnzA20 VAL 75 H -0.02 0.50 0.30 -0.55 8.24 8.47 2nnzA20 VAL 75 HA -0.56 0.20 0.86 -0.75 4.13 3.88 2nnzA20 VAL 75 HB -0.07 -0.02 -0.47 -0.04 2.12 1.52 2nnzA20 VAL 75 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.66 2nnzA20 VAL 75 HG23 -0.12 -0.02 -0.37 -0.04 0.95 0.40 2nnzA20 ALA 76 H -0.07 0.41 0.18 -0.55 8.40 8.37 2nnzA20 ALA 76 HA 0.00 -0.46 0.95 -0.75 4.34 4.08 2nnzA20 ALA 76 HB3 0.11 0.00 -0.21 -0.04 1.41 1.26 2nnzA20 TYR 77 H -0.07 0.27 0.20 -0.55 8.29 8.14 2nnzA20 TYR 77 HA -0.08 0.06 0.90 -0.75 4.56 4.69 2nnzA20 TYR 77 HB2 -0.11 0.03 -0.04 -0.04 3.06 2.91 2nnzA20 TYR 77 HB3 -0.48 -0.09 0.06 -0.04 2.98 2.43 2nnzA20 TYR 77 HD2 -0.61 -0.09 -0.18 -0.04 7.15 6.23 2nnzA20 TYR 77 HE2 -0.04 -0.05 -0.05 -0.04 6.85 6.67 2nnzA20 TRP 78 H -0.11 0.51 0.30 -0.55 7.97 8.12 2nnzA20 TRP 78 HA -0.40 -0.06 0.45 -0.75 4.62 3.85 2nnzA20 TRP 78 HB2 -0.26 0.04 0.06 -0.04 3.23 3.03 2nnzA20 TRP 78 HB3 -0.33 -0.14 0.03 -0.04 3.23 2.75 2nnzA20 TRP 78 HD1 -0.27 -0.14 0.01 -0.04 7.22 6.78 2nnzA20 TRP 78 HE1 -0.18 -0.11 -0.03 -0.04 10.20 9.85 2nnzA20 TRP 78 HE3 -0.29 -0.01 -0.13 -0.04 7.59 7.11 2nnzA20 TRP 78 HZ2 -0.21 -0.06 0.00 -0.04 7.44 7.14 2nnzA20 TRP 78 HZ3 -0.74 -0.02 -0.07 -0.04 7.13 6.26 2nnzA20 TRP 78 HH2 -0.38 -0.03 -0.02 -0.04 7.19 6.73 2nnzA20 ILE 79 H 0.01 0.20 0.32 -0.55 8.25 8.23 2nnzA20 ILE 79 HA -0.37 0.08 0.60 -0.75 4.18 3.74 2nnzA20 ILE 79 HB -0.03 0.36 0.40 -0.04 1.89 2.58 2nnzA20 ILE 79 HG12 0.16 -0.01 0.13 -0.04 1.49 1.73 2nnzA20 ILE 79 HG13 -0.10 -0.13 0.19 -0.04 1.21 1.12 2nnzA20 ILE 79 HG23 0.01 -0.02 0.01 -0.04 0.93 0.90 2nnzA20 ILE 79 HD13 0.11 0.00 0.17 -0.04 0.88 1.12 2nnzA20 PRO 80 HA -0.22 0.04 0.38 -0.51 4.44 4.13 2nnzA20 PRO 80 HB2 -0.48 0.03 0.20 -0.04 2.28 1.99 2nnzA20 PRO 80 HB3 -0.20 0.04 0.10 -0.04 2.02 1.92 2nnzA20 PRO 80 HG2 0.07 -0.01 0.07 -0.04 2.03 2.12 2nnzA20 PRO 80 HG3 -0.05 0.05 0.09 -0.04 2.03 2.09 2nnzA20 PRO 80 HD2 0.14 0.02 0.12 -0.04 3.68 3.92 2nnzA20 PRO 80 HD3 -0.00 0.24 0.31 -0.04 3.65 4.16 2nnzA20 GLY 81 H -0.26 0.32 0.45 -0.55 8.43 8.40 2nnzA20 GLY 81 HA2 -0.28 -0.01 0.27 -0.51 4.01 3.47 2nnzA20 GLY 81 HA3 -0.60 0.18 0.75 -0.51 4.01 3.83 2nnzA20 LYS 82 H -0.22 0.64 0.17 -0.55 8.42 8.46 2nnzA20 LYS 82 HA 0.22 0.12 0.42 -0.75 4.32 4.32 2nnzA20 LYS 82 HB2 0.09 0.08 0.23 -0.04 1.87 2.23 2nnzA20 LYS 82 HB3 0.25 -0.07 0.27 -0.04 1.79 2.20 2nnzA20 LYS 82 HG2 0.09 -0.17 -0.05 -0.04 1.46 1.29 2nnzA20 LYS 82 HG3 0.04 0.03 -0.05 -0.04 1.46 1.43 2nnzA20 LYS 82 HD2 -0.03 0.32 -0.57 -0.04 1.69 1.36 2nnzA20 LYS 82 HD3 0.02 -0.03 -0.14 -0.04 1.68 1.49 2nnzA20 LYS 82 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.80 2nnzA20 LYS 82 HE3 -0.09 0.01 -0.11 -0.04 2.99 2.77 2nnzA20 ALA 83 H -0.19 0.18 -0.37 -0.55 8.40 7.48 2nnzA20 ALA 83 HA 0.03 0.19 0.98 -0.75 4.34 4.78 2nnzA20 ALA 83 HB3 0.02 -0.01 -0.19 -0.04 1.41 1.19 2nnzA20 ILE 84 H -0.16 0.29 0.23 -0.55 8.25 8.06 2nnzA20 ILE 84 HA 0.02 -0.04 0.75 -0.75 4.18 4.16 2nnzA20 ILE 84 HB -0.35 0.01 -0.03 -0.04 1.89 1.47 2nnzA20 ILE 84 HG12 0.14 -0.02 -0.05 -0.04 1.49 1.52 2nnzA20 ILE 84 HG13 -0.21 0.08 0.12 -0.04 1.21 1.17 2nnzA20 ILE 84 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 2nnzA20 ILE 84 HD13 0.14 0.01 -0.07 -0.04 0.88 0.91 2nnzA20 CYS 85 H -0.03 0.38 0.31 -0.55 8.50 8.61 2nnzA20 CYS 85 HA -0.01 0.55 1.03 -0.75 4.58 5.40 2nnzA20 CYS 85 HB2 -0.05 -0.02 -0.02 -0.04 2.97 2.83 2nnzA20 CYS 85 HB3 -0.01 -0.01 -0.08 -0.04 2.97 2.83 2nnzA20 LEU 86 H -0.02 0.35 0.25 -0.55 8.37 8.40 2nnzA20 LEU 86 HA -0.26 0.12 0.80 -0.75 4.35 4.27 2nnzA20 LEU 86 HB2 -0.08 0.02 0.03 -0.04 1.64 1.57 2nnzA20 LEU 86 HB3 -0.09 -0.03 -0.15 -0.04 1.64 1.33 2nnzA20 LEU 86 HG -0.14 0.03 -0.08 -0.04 1.64 1.41 2nnzA20 LEU 86 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2nnzA20 LEU 86 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 2nnzA20 PHE 87 H -0.64 0.26 0.18 -0.55 8.34 7.59 2nnzA20 PHE 87 HA 0.04 0.35 0.97 -0.75 4.62 5.23 2nnzA20 PHE 87 HB2 -0.04 -0.03 -0.05 -0.04 3.15 2.99 2nnzA20 PHE 87 HB3 -0.06 0.07 -0.13 -0.04 3.06 2.90 2nnzA20 PHE 87 HD2 -0.11 -0.04 -0.22 -0.04 7.28 6.87 2nnzA20 PHE 87 HE2 -0.10 -0.07 -0.15 -0.04 7.38 7.02 2nnzA20 PHE 87 HZ -0.07 -0.11 -0.49 -0.04 7.32 6.61 2nnzA20 PHE 88 H 0.24 0.38 0.11 -0.55 8.34 8.52 2nnzA20 PHE 88 HA 0.10 0.09 0.59 -0.75 4.62 4.64 2nnzA20 PHE 88 HB2 -0.02 -0.10 -0.26 -0.04 3.15 2.73 2nnzA20 PHE 88 HB3 0.01 -0.01 0.22 -0.04 3.06 3.23 2nnzA20 PHE 88 HD2 -0.05 0.04 0.02 -0.04 7.28 7.26 2nnzA20 PHE 88 HE2 -0.04 0.05 0.07 -0.04 7.38 7.41 2nnzA20 PHE 88 HZ -0.02 0.04 0.05 -0.04 7.32 7.35 2nnzA20 GLY 89 H 0.09 0.18 -0.04 -0.55 8.43 8.12 2nnzA20 GLY 89 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 2nnzA20 GLY 89 HA3 0.08 0.08 0.58 -0.51 4.01 4.25 2nnzA20 LYS 90 H 0.08 0.17 0.08 -0.55 8.42 8.20 2nnzA20 LYS 90 HA 0.01 0.20 0.89 -0.75 4.32 4.67 2nnzA20 LYS 90 HB2 0.05 -0.09 0.17 -0.04 1.87 1.95 2nnzA20 LYS 90 HB3 0.04 -0.03 -0.09 -0.04 1.79 1.68 2nnzA20 LYS 90 HG2 0.07 -0.09 -0.18 -0.04 1.46 1.22 2nnzA20 LYS 90 HG3 0.12 0.25 -0.40 -0.04 1.46 1.40 2nnzA20 LYS 90 HD2 0.22 0.10 -0.16 -0.04 1.69 1.80 2nnzA20 LYS 90 HD3 0.13 0.01 0.06 -0.04 1.68 1.84 2nnzA20 LYS 90 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 2nnzA20 LYS 90 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.91 2nnzA20 THR 91 H 0.07 0.15 0.16 -0.55 8.28 8.10 2nnzA20 THR 91 HA 0.12 0.22 0.35 -0.75 4.39 4.33 2nnzA20 THR 91 HB -0.12 0.23 -0.04 -0.04 4.32 4.35 2nnzA20 THR 91 HG23 -0.15 0.05 -0.06 -0.04 1.22 1.02 2nnzA20 PRO 92 HA 0.61 0.00 0.34 -0.51 4.44 4.88 2nnzA20 PRO 92 HB2 -0.01 0.06 -0.08 -0.04 2.28 2.21 2nnzA20 PRO 92 HB3 0.02 -0.01 0.09 -0.04 2.02 2.09 2nnzA20 PRO 92 HG2 -0.25 0.17 -0.02 -0.04 2.03 1.88 2nnzA20 PRO 92 HG3 -0.50 0.03 0.04 -0.04 2.03 1.55 2nnzA20 PRO 92 HD2 -0.23 0.19 0.18 -0.04 3.68 3.77 2nnzA20 PRO 92 HD3 -0.52 0.08 0.09 -0.04 3.65 3.27 2nnzA20 ILE 93 H 0.01 0.11 -0.85 -0.55 8.25 6.97 2nnzA20 ILE 93 HA 0.05 0.08 0.79 -0.75 4.18 4.34 2nnzA20 ILE 93 HB -0.00 0.02 0.09 -0.04 1.89 1.95 2nnzA20 ILE 93 HG12 -0.05 0.09 0.07 -0.04 1.49 1.56 2nnzA20 ILE 93 HG13 -0.04 0.00 -0.03 -0.04 1.21 1.10 2nnzA20 ILE 93 HG23 0.03 0.02 -0.23 -0.04 0.93 0.70 2nnzA20 ILE 93 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.61 2nnzA20 SER 94 H 0.04 0.29 0.05 -0.55 8.46 8.29 2nnzA20 SER 94 HA -0.01 -0.05 0.31 -0.75 4.49 3.98 2nnzA20 SER 94 HB2 0.01 0.01 -0.08 -0.04 3.95 3.84 2nnzA20 SER 94 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 2nnzA20 ASP 95 H 0.00 -0.06 -0.38 -0.55 8.40 7.41 2nnzA20 ASP 95 HA -0.01 -0.09 0.29 -0.75 4.63 4.07 2nnzA20 ASP 95 HB2 -0.00 0.03 -0.03 -0.04 2.71 2.66 2nnzA20 ASP 95 HB3 -0.01 0.00 -0.02 -0.04 2.70 2.63 2nnzA20 ASP 96 H -0.02 -0.02 0.16 -0.55 8.40 7.97 2nnzA20 ASP 96 HA -0.02 -0.09 0.37 -0.75 4.63 4.13 2nnzA20 ASP 96 HB2 -0.03 0.30 -0.08 -0.04 2.71 2.86 2nnzA20 ASP 96 HB3 -0.03 -0.03 0.20 -0.04 2.70 2.80 2nnzA20 LYS 97 H -0.03 -0.12 -0.02 -0.55 8.42 7.69 2nnzA20 LYS 97 HA -0.05 -0.10 0.35 -0.75 4.32 3.77 2nnzA20 LYS 97 HB2 -0.06 0.30 -0.08 -0.04 1.87 1.99 2nnzA20 LYS 97 HB3 -0.07 -0.03 0.11 -0.04 1.79 1.76 2nnzA20 LYS 97 HG2 -0.04 -0.00 -0.04 -0.04 1.46 1.33 2nnzA20 LYS 97 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 2nnzA20 LYS 97 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 2nnzA20 LYS 97 HD3 -0.03 0.02 -0.52 -0.04 1.68 1.11 2nnzA20 LYS 97 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 2nnzA20 LYS 97 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2nnzA20 ILE 98 H -0.08 -0.03 0.13 -0.55 8.25 7.72 2nnzA20 ILE 98 HA -0.09 -0.01 0.33 -0.75 4.18 3.65 2nnzA20 ILE 98 HB -0.17 -0.03 0.10 -0.04 1.89 1.75 2nnzA20 ILE 98 HG12 -0.06 0.10 -0.07 -0.04 1.49 1.42 2nnzA20 ILE 98 HG13 -0.07 -0.08 0.12 -0.04 1.21 1.14 2nnzA20 ILE 98 HG23 -0.29 -0.03 -0.38 -0.04 0.93 0.19 2nnzA20 ILE 98 HD13 -0.07 -0.10 -0.04 -0.04 0.88 0.63 2nnzA20 ARG 99 H -0.12 0.08 -0.04 -0.55 8.46 7.82 2nnzA20 ARG 99 HA -0.19 0.27 0.96 -0.75 4.34 4.63 2nnzA20 ARG 99 HB2 -0.09 0.37 0.05 -0.04 1.90 2.19 2nnzA20 ARG 99 HB3 -0.12 -0.20 0.07 -0.04 1.80 1.52 2nnzA20 ARG 99 HG2 -0.11 -0.07 0.01 -0.04 1.67 1.46 2nnzA20 ARG 99 HG3 -0.12 0.11 0.11 -0.04 1.67 1.73 2nnzA20 ARG 99 HD2 -0.06 0.01 0.01 -0.04 3.22 3.14 2nnzA20 ARG 99 HD3 -0.06 -0.14 0.01 -0.04 3.22 2.99 2nnzA20 PRO 100 HA -0.36 0.05 0.30 -0.51 4.44 3.91 2nnzA20 PRO 100 HB2 -0.38 -0.02 -0.20 -0.04 2.28 1.64 2nnzA20 PRO 100 HB3 -0.60 0.01 -0.11 -0.04 2.02 1.29 2nnzA20 PRO 100 HG2 -0.30 0.01 -0.13 -0.04 2.03 1.58 2nnzA20 PRO 100 HG3 -0.45 -0.01 -0.24 -0.04 2.03 1.29 2nnzA20 PRO 100 HD2 -0.26 0.39 0.20 -0.04 3.68 3.97 2nnzA20 PRO 100 HD3 -0.43 0.13 -0.19 -0.04 3.65 3.11 2nnzA20 ALA 101 H -0.27 0.33 -0.16 -0.55 8.40 7.76 2nnzA20 ALA 101 HA -0.29 0.11 0.20 -0.75 4.34 3.61 2nnzA20 ALA 101 HB3 -0.53 -0.04 -0.13 -0.04 1.41 0.67 2nnzA20 SER 102 H -0.03 0.13 0.09 -0.55 8.46 8.10 2nnzA20 SER 102 HA -0.06 0.26 0.87 -0.75 4.49 4.81 2nnzA20 SER 102 HB2 0.01 0.02 -0.01 -0.04 3.95 3.93 2nnzA20 SER 102 HB3 -0.02 0.04 0.08 -0.04 3.93 4.00 2nnzA20 ALA 103 H -0.02 -0.03 -0.16 -0.55 8.40 7.63 2nnzA20 ALA 103 HA -0.03 0.19 0.07 -0.75 4.34 3.83 2nnzA20 ALA 103 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 2nnzA20 VAL 104 H -0.09 0.87 0.09 -0.55 8.24 8.56 2nnzA20 VAL 104 HA -0.08 0.04 1.11 -0.75 4.13 4.44 2nnzA20 VAL 104 HB -0.18 0.10 -0.29 -0.04 2.12 1.71 2nnzA20 VAL 104 HG13 -0.37 0.00 -0.30 -0.04 0.97 0.27 2nnzA20 VAL 104 HG23 -0.19 -0.00 -0.24 -0.04 0.95 0.48 2nnzA20 ASN 105 H -0.23 0.44 0.28 -0.55 8.53 8.47 2nnzA20 ASN 105 HA -0.14 0.01 0.57 -0.75 4.76 4.44 2nnzA20 ASN 105 HB2 -0.73 0.02 0.07 -0.04 2.88 2.20 2nnzA20 ASN 105 HB3 -0.61 -0.01 0.01 -0.04 2.79 2.14 2nnzA20 ASN 105 HD21 -1.69 -0.01 0.00 -0.04 7.03 5.29 2nnzA20 ASN 105 HD22 0.02 0.05 0.08 -0.04 7.74 7.85 2nnzA20 VAL 106 H -0.04 0.15 0.10 -0.55 8.24 7.90 2nnzA20 VAL 106 HA 0.01 0.27 0.78 -0.75 4.13 4.44 2nnzA20 VAL 106 HB 0.07 -0.09 0.28 -0.04 2.12 2.34 2nnzA20 VAL 106 HG13 0.06 0.08 0.07 -0.04 0.97 1.13 2nnzA20 VAL 106 HG23 0.04 0.00 0.11 -0.04 0.95 1.05 2nnzA20 ILE 107 H -0.03 0.23 0.25 -0.55 8.25 8.16 2nnzA20 ILE 107 HA 0.13 0.01 0.33 -0.75 4.18 3.91 2nnzA20 ILE 107 HB -0.01 -0.16 0.03 -0.04 1.89 1.71 2nnzA20 ILE 107 HG12 0.31 -0.04 -0.01 -0.04 1.49 1.71 2nnzA20 ILE 107 HG13 0.14 0.00 -0.07 -0.04 1.21 1.25 2nnzA20 ILE 107 HG23 0.02 0.03 -0.41 -0.04 0.93 0.53 2nnzA20 ILE 107 HD13 0.12 0.01 -0.02 -0.04 0.88 0.96 2nnzA20 GLY 108 H 0.02 0.16 -1.01 -0.55 8.43 7.05 2nnzA20 GLY 108 HA2 -0.16 -0.10 0.20 -0.51 4.01 3.44 2nnzA20 GLY 108 HA3 -0.13 0.58 0.90 -0.51 4.01 4.85 2nnzA20 ARG 109 H -0.11 0.20 0.17 -0.55 8.46 8.17 2nnzA20 ARG 109 HA -0.04 0.05 0.66 -0.75 4.34 4.27 2nnzA20 ARG 109 HB2 0.01 -0.02 -0.13 -0.04 1.90 1.71 2nnzA20 ARG 109 HB3 0.02 0.11 0.06 -0.04 1.80 1.95 2nnzA20 ARG 109 HG2 0.03 0.09 -0.01 -0.04 1.67 1.74 2nnzA20 ARG 109 HG3 0.01 -0.19 -0.70 -0.04 1.67 0.76 2nnzA20 ARG 109 HD2 0.07 0.04 -0.10 -0.04 3.22 3.19 2nnzA20 ARG 109 HD3 0.06 0.02 -0.05 -0.04 3.22 3.21 2nnzA20 ILE 110 H 0.01 0.39 0.16 -0.55 8.25 8.25 2nnzA20 ILE 110 HA -0.01 0.20 0.94 -0.75 4.18 4.55 2nnzA20 ILE 110 HB 0.08 0.17 0.19 -0.04 1.89 2.29 2nnzA20 ILE 110 HG12 -0.05 -0.08 -0.01 -0.04 1.49 1.31 2nnzA20 ILE 110 HG13 -0.04 -0.08 -0.14 -0.04 1.21 0.91 2nnzA20 ILE 110 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.66 2nnzA20 ILE 110 HD13 -0.02 0.05 -0.06 -0.04 0.88 0.81 2nnzA20 VAL 111 H -0.00 0.15 0.11 -0.55 8.24 7.94 2nnzA20 VAL 111 HA 0.02 0.12 0.40 -0.75 4.13 3.92 2nnzA20 VAL 111 HB 0.01 -0.00 0.06 -0.04 2.12 2.14 2nnzA20 VAL 111 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 2nnzA20 VAL 111 HG23 0.00 -0.01 0.05 -0.04 0.95 0.94 2nnzA20 ASN 112 H -0.00 -0.19 0.14 -0.55 8.53 7.94 2nnzA20 ASN 112 HA -0.00 0.25 0.48 -0.75 4.76 4.73 2nnzA20 ASN 112 HB2 0.01 0.19 -0.05 -0.04 2.88 2.99 2nnzA20 ASN 112 HB3 0.00 -0.10 -0.09 -0.04 2.79 2.56 2nnzA20 ASN 112 HD21 0.00 -0.05 -0.09 -0.04 7.03 6.86 2nnzA20 ASN 112 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 2nnzA20 SER 113 H -0.01 -0.08 0.17 -0.55 8.46 7.99 2nnzA20 SER 113 HA -0.01 0.09 0.31 -0.75 4.49 4.12 2nnzA20 SER 113 HB2 -0.01 -0.12 -0.02 -0.04 3.95 3.76 2nnzA20 SER 113 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 2nnzA20 MET 114 H -0.04 -0.14 -0.56 -0.55 8.47 7.18 2nnzA20 MET 114 HA -0.08 0.32 0.74 -0.75 4.52 4.74 2nnzA20 MET 114 HB2 -0.08 -0.24 0.20 -0.04 2.15 1.99 2nnzA20 MET 114 HB3 -0.11 0.06 0.00 -0.04 2.03 1.94 2nnzA20 MET 114 HG2 -0.17 -0.10 0.15 -0.04 2.63 2.47 2nnzA20 MET 114 HG3 -0.17 0.01 -0.02 -0.04 2.56 2.34 2nnzA20 MET 114 HE3 -0.42 -0.04 -0.15 -0.04 2.10 1.45 2nnzA20 GLU 115 H -0.15 0.02 0.17 -0.55 8.60 8.09 2nnzA20 GLU 115 HA -0.15 0.30 0.96 -0.75 4.29 4.65 2nnzA20 GLU 115 HB2 -0.09 -0.13 0.19 -0.04 2.09 2.02 2nnzA20 GLU 115 HB3 -0.09 0.04 0.04 -0.04 1.99 1.94 2nnzA20 GLU 115 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 2nnzA20 GLU 115 HG3 -0.06 0.14 -0.42 -0.04 2.34 1.95 2nnzA20 GLY 116 H -0.14 0.15 0.10 -0.55 8.43 7.99 2nnzA20 GLY 116 HA2 -0.30 0.24 0.78 -0.51 4.01 4.23 2nnzA20 GLY 116 HA3 -0.13 0.10 0.35 -0.51 4.01 3.82 2nnzA20 LEU 117 H -0.22 0.14 -0.06 -0.55 8.37 7.69 2nnzA20 LEU 117 HA -0.14 0.10 0.25 -0.75 4.35 3.81 2nnzA20 LEU 117 HB2 -0.21 0.05 -0.03 -0.04 1.64 1.41 2nnzA20 LEU 117 HB3 -0.23 -0.01 -0.04 -0.04 1.64 1.31 2nnzA20 LEU 117 HG -0.41 0.02 -0.42 -0.04 1.64 0.79 2nnzA20 LEU 117 HD13 -0.79 0.01 -0.20 -0.04 0.93 -0.09 2nnzA20 LEU 117 HD23 -0.45 0.01 -0.22 -0.04 0.89 0.19 2nnzA20 LYS 118 H -0.14 0.06 -0.46 -0.55 8.42 7.32 2nnzA20 LYS 118 HA -0.04 0.05 0.12 -0.75 4.32 3.69 2nnzA20 LYS 118 HB2 0.06 -0.03 -0.07 -0.04 1.87 1.79 2nnzA20 LYS 118 HB3 0.05 0.01 -0.13 -0.04 1.79 1.67 2nnzA20 LYS 118 HG2 0.11 0.08 -0.04 -0.04 1.46 1.58 2nnzA20 LYS 118 HG3 -0.08 -0.19 -0.20 -0.04 1.46 0.95 2nnzA20 LYS 118 HD2 0.02 0.02 -0.04 -0.04 1.69 1.66 2nnzA20 LYS 118 HD3 0.00 0.11 -0.35 -0.04 1.68 1.41 2nnzA20 LYS 118 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.94 2nnzA20 LYS 118 HE3 0.06 -0.09 -0.13 -0.04 2.99 2.79 2nnzA20 GLY 119 H -0.05 0.55 -0.75 -0.55 8.43 7.62 2nnzA20 GLY 119 HA2 0.00 0.08 0.62 -0.51 4.01 4.20 2nnzA20 GLY 119 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 2nnzA20 VAL 120 H -0.02 0.21 -0.65 -0.55 8.24 7.24 2nnzA20 VAL 120 HA 0.03 0.00 0.40 -0.75 4.13 3.81 2nnzA20 VAL 120 HB 0.19 -0.00 -0.08 -0.04 2.12 2.19 2nnzA20 VAL 120 HG13 -0.08 -0.05 -0.09 -0.04 0.97 0.71 2nnzA20 VAL 120 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.77 2nnzA20 ALA 121 H 0.07 0.04 0.07 -0.55 8.40 8.03 2nnzA20 ALA 121 HA 0.03 0.09 0.47 -0.75 4.34 4.17 2nnzA20 ALA 121 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2nnzA20 ASP 122 H 0.02 0.09 0.12 -0.55 8.40 8.09 2nnzA20 ASP 122 HA 0.04 -0.05 0.39 -0.75 4.63 4.26 2nnzA20 ASP 122 HB2 0.02 0.00 0.06 -0.04 2.71 2.75 2nnzA20 ASP 122 HB3 0.01 0.01 0.14 -0.04 2.70 2.81 2nnzA20 GLY 123 H 0.05 0.01 0.19 -0.55 8.43 8.13 2nnzA20 GLY 123 HA2 0.02 0.20 0.52 -0.51 4.01 4.24 2nnzA20 GLY 123 HA3 0.01 0.03 0.49 -0.51 4.01 4.04 2nnzA20 GLU 124 H -0.02 0.32 0.24 -0.55 8.60 8.59 2nnzA20 GLU 124 HA -0.05 0.08 0.62 -0.75 4.29 4.19 2nnzA20 GLU 124 HB2 -0.08 -0.10 0.07 -0.04 2.09 1.94 2nnzA20 GLU 124 HB3 -0.00 0.13 -0.05 -0.04 1.99 2.02 2nnzA20 GLU 124 HG2 0.08 0.22 -0.33 -0.04 2.34 2.28 2nnzA20 GLU 124 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 2nnzA20 SER 125 H -0.12 0.09 0.18 -0.55 8.46 8.07 2nnzA20 SER 125 HA -0.18 0.10 0.49 -0.75 4.49 4.15 2nnzA20 SER 125 HB2 -0.11 0.00 0.18 -0.04 3.95 3.99 2nnzA20 SER 125 HB3 -0.16 -0.04 0.03 -0.04 3.93 3.71 2nnzA20 VAL 126 H -0.27 0.24 0.34 -0.55 8.24 8.00 2nnzA20 VAL 126 HA -0.55 0.11 0.69 -0.75 4.13 3.63 2nnzA20 VAL 126 HB -0.65 0.03 -0.19 -0.04 2.12 1.27 2nnzA20 VAL 126 HG13 -1.14 -0.00 -0.23 -0.04 0.97 -0.44 2nnzA20 VAL 126 HG23 -1.06 -0.01 -0.24 -0.04 0.95 -0.40 2nnzA20 VAL 127 H -0.19 0.32 0.15 -0.55 8.24 7.97 2nnzA20 VAL 127 HA -0.12 0.49 1.18 -0.75 4.13 4.92 2nnzA20 VAL 127 HB -0.05 0.03 -0.05 -0.04 2.12 2.02 2nnzA20 VAL 127 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.68 2nnzA20 VAL 127 HG23 -0.05 -0.02 0.06 -0.04 0.95 0.91 2nnzA20 VAL 128 H -0.06 0.44 0.20 -0.55 8.24 8.27 2nnzA20 VAL 128 HA 0.06 0.10 0.73 -0.75 4.13 4.27 2nnzA20 VAL 128 HB 0.09 0.25 0.05 -0.04 2.12 2.48 2nnzA20 VAL 128 HG13 0.21 -0.02 -0.03 -0.04 0.97 1.09 2nnzA20 VAL 128 HG23 0.12 -0.02 -0.03 -0.04 0.95 0.98 2nnzA20 GLU 129 H 0.05 0.59 0.28 -0.55 8.60 8.97 2nnzA20 GLU 129 HA 0.03 0.10 0.63 -0.75 4.29 4.29 2nnzA20 GLU 129 HB2 0.01 -0.02 -0.06 -0.04 2.09 1.98 2nnzA20 GLU 129 HB3 0.01 0.07 -0.12 -0.04 1.99 1.91 2nnzA20 GLU 129 HG2 0.02 0.10 -0.05 -0.04 2.34 2.37 2nnzA20 GLU 129 HG3 0.02 -0.13 -0.01 -0.04 2.34 2.18 2nnzA20 ARG 130 H 0.02 0.24 0.12 -0.55 8.46 8.29 2nnzA20 ARG 130 HA 0.03 -0.10 0.68 -0.75 4.34 4.19 2nnzA20 ARG 130 HB2 0.02 0.06 0.08 -0.04 1.90 2.02 2nnzA20 ARG 130 HB3 0.01 0.03 0.26 -0.04 1.80 2.06 2nnzA20 ARG 130 HG2 0.02 0.22 0.05 -0.04 1.67 1.92 2nnzA20 ARG 130 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 2nnzA20 ARG 130 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 2nnzA20 ARG 130 HD3 0.01 -0.03 0.15 -0.04 3.22 3.31 2nnzA20 ALA 131 H 0.02 0.20 0.27 -0.55 8.40 8.35 2nnzA20 ALA 131 HA 0.01 0.01 0.15 -0.75 4.34 3.76 2nnzA20 ALA 131 HB3 0.01 0.04 -0.07 -0.04 1.41 1.36