============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 21 1.000 11.623 11.324 1.308 -99.200 -91.000 TYR 25 0.840 13.654 7.337 3.085 -99.200 -91.000 PHE 26 1.000 9.046 -0.372 -1.864 -99.200 -91.000 TYR 39 0.840 -1.540 0.157 -11.519 -99.200 -91.000 TRP 41 1.040 -1.253 -6.899 -4.995 -99.200 -91.000 TRP6 41 1.020 -2.074 -9.082 -4.638 -99.200 -91.000 TYR 49 0.840 -9.059 1.950 -7.592 -99.200 -91.000 TYR 53 0.840 -2.574 12.087 -10.130 -99.200 -91.000 TRP 54 1.040 -2.119 4.742 -7.101 -99.200 -91.000 TRP6 54 1.020 -0.946 4.703 -9.148 -99.200 -91.000 HIS 55 0.900 -1.666 12.532 -3.251 -99.200 -91.000 TYR 56 0.840 5.373 8.032 -4.846 -99.200 -91.000 TYR 57 0.840 0.279 9.849 2.622 -99.200 -91.000 PHE 64 1.000 9.567 6.370 3.750 -99.200 -91.000 TYR 65 0.840 0.073 4.989 3.644 -99.200 -91.000 PHE 83 1.000 -14.877 -6.070 3.119 -99.200 -91.000 PHE 99 1.000 -3.661 -8.359 0.270 -99.200 -91.000 TYR 121 0.840 2.750 -7.323 5.215 -99.200 -91.000 HIS 122 0.900 6.547 -8.033 10.212 -99.200 -91.000 PHE 123 1.000 9.848 -1.002 9.571 -99.200 -91.000 PHE 127 1.000 -2.914 4.508 8.422 -99.200 -91.000 HIS 131 0.900 -6.967 -1.026 11.275 -99.200 -91.000 TYR 138 0.840 -11.416 -7.481 10.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmgA20 MET 1 HA -0.01 -0.03 0.14 -0.75 4.52 3.87 2kmgA20 MET 1 HB2 -0.01 0.01 -0.07 -0.04 2.15 2.04 2kmgA20 MET 1 HB3 -0.01 -0.09 0.09 -0.04 2.03 1.98 2kmgA20 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.60 2kmgA20 MET 1 HG3 -0.01 0.02 0.01 -0.04 2.56 2.54 2kmgA20 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2kmgA20 ASN 2 H -0.01 0.15 0.07 -0.55 8.53 8.19 2kmgA20 ASN 2 HA -0.01 0.12 0.97 -0.75 4.76 5.08 2kmgA20 ASN 2 HB2 -0.01 0.00 -0.00 -0.04 2.88 2.84 2kmgA20 ASN 2 HB3 -0.01 0.01 0.17 -0.04 2.79 2.91 2kmgA20 ASN 2 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 2kmgA20 ASN 2 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 2kmgA20 THR 3 H -0.01 0.13 0.14 -0.55 8.28 7.98 2kmgA20 THR 3 HA -0.02 0.21 0.75 -0.75 4.39 4.58 2kmgA20 THR 3 HB -0.01 0.02 -0.16 -0.04 4.32 4.13 2kmgA20 THR 3 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 2kmgA20 GLU 4 H -0.02 -0.03 0.10 -0.55 8.60 8.10 2kmgA20 GLU 4 HA -0.03 0.29 0.91 -0.75 4.29 4.71 2kmgA20 GLU 4 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 2kmgA20 GLU 4 HB3 -0.03 -0.12 0.22 -0.04 1.99 2.03 2kmgA20 GLU 4 HG2 -0.02 0.13 -0.10 -0.04 2.34 2.31 2kmgA20 GLU 4 HG3 -0.01 -0.13 -0.24 -0.04 2.34 1.92 2kmgA20 GLU 5 H -0.04 0.05 0.13 -0.55 8.60 8.19 2kmgA20 GLU 5 HA -0.04 -0.05 0.42 -0.75 4.29 3.86 2kmgA20 GLU 5 HB2 -0.02 -0.08 -0.12 -0.04 2.09 1.83 2kmgA20 GLU 5 HB3 -0.02 0.28 0.11 -0.04 1.99 2.31 2kmgA20 GLU 5 HG2 -0.02 0.06 -0.23 -0.04 2.34 2.10 2kmgA20 GLU 5 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 2kmgA20 GLN 6 H -0.05 0.12 0.14 -0.55 8.47 8.13 2kmgA20 GLN 6 HA -0.06 0.31 0.93 -0.75 4.36 4.79 2kmgA20 GLN 6 HB2 -0.10 -0.04 0.03 -0.04 2.15 2.01 2kmgA20 GLN 6 HB3 -0.15 0.05 -0.08 -0.04 2.02 1.80 2kmgA20 GLN 6 HG2 -0.10 -0.14 0.11 -0.04 2.40 2.23 2kmgA20 GLN 6 HG3 -0.05 0.11 0.07 -0.04 2.39 2.47 2kmgA20 GLN 6 HE21 -0.52 -0.10 0.03 -0.04 6.97 6.34 2kmgA20 GLN 6 HE22 -0.14 -0.04 0.05 -0.04 7.69 7.51 2kmgA20 PRO 7 HA -0.01 0.08 0.40 -0.51 4.44 4.40 2kmgA20 PRO 7 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.23 2kmgA20 PRO 7 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2kmgA20 PRO 7 HG2 -0.01 0.00 0.02 -0.04 2.03 2.00 2kmgA20 PRO 7 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2kmgA20 PRO 7 HD2 -0.04 0.13 0.21 -0.04 3.68 3.94 2kmgA20 PRO 7 HD3 -0.03 0.23 0.13 -0.04 3.65 3.95 2kmgA20 VAL 8 H -0.02 0.11 -0.38 -0.55 8.24 7.40 2kmgA20 VAL 8 HA 0.01 0.15 0.86 -0.75 4.13 4.39 2kmgA20 VAL 8 HB 0.02 0.03 -0.05 -0.04 2.12 2.07 2kmgA20 VAL 8 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 2kmgA20 VAL 8 HG23 0.02 0.04 -0.11 -0.04 0.95 0.86 2kmgA20 THR 9 H 0.02 0.17 0.20 -0.55 8.28 8.12 2kmgA20 THR 9 HA 0.11 0.09 0.75 -0.75 4.39 4.60 2kmgA20 THR 9 HB 0.06 0.05 0.05 -0.04 4.32 4.44 2kmgA20 THR 9 HG23 0.02 0.01 -0.28 -0.04 1.22 0.93 2kmgA20 ALA 10 H 0.13 0.12 0.09 -0.55 8.40 8.20 2kmgA20 ALA 10 HA 0.02 0.14 0.47 -0.75 4.34 4.22 2kmgA20 ALA 10 HB3 0.15 -0.03 -0.06 -0.04 1.41 1.44 2kmgA20 SER 11 H 0.12 -0.03 0.08 -0.55 8.46 8.08 2kmgA20 SER 11 HA 0.12 0.13 0.65 -0.75 4.49 4.64 2kmgA20 SER 11 HB2 0.00 0.14 -0.17 -0.04 3.95 3.89 2kmgA20 SER 11 HB3 -0.05 0.01 0.01 -0.04 3.93 3.85 2kmgA20 LEU 12 H -0.03 0.16 0.14 -0.55 8.37 8.10 2kmgA20 LEU 12 HA -0.53 0.24 0.78 -0.75 4.35 4.09 2kmgA20 LEU 12 HB2 -0.19 -0.02 0.07 -0.04 1.64 1.45 2kmgA20 LEU 12 HB3 -0.14 -0.01 0.08 -0.04 1.64 1.53 2kmgA20 LEU 12 HG -0.21 -0.03 -0.02 -0.04 1.64 1.34 2kmgA20 LEU 12 HD13 -0.14 0.01 -0.29 -0.04 0.93 0.47 2kmgA20 LEU 12 HD23 -0.49 0.00 0.07 -0.04 0.89 0.42 2kmgA20 VAL 13 H -0.25 0.40 0.26 -0.55 8.24 8.10 2kmgA20 VAL 13 HA -0.26 0.14 0.80 -0.75 4.13 4.06 2kmgA20 VAL 13 HB -0.10 0.01 0.05 -0.04 2.12 2.05 2kmgA20 VAL 13 HG13 -0.51 0.01 -0.13 -0.04 0.97 0.30 2kmgA20 VAL 13 HG23 -0.23 0.04 -0.18 -0.04 0.95 0.53 2kmgA20 ALA 14 H -0.19 0.16 0.13 -0.55 8.40 7.95 2kmgA20 ALA 14 HA -0.09 0.12 0.38 -0.75 4.34 3.99 2kmgA20 ALA 14 HB3 -0.07 0.02 0.12 -0.04 1.41 1.43 2kmgA20 GLU 15 H -0.08 0.21 0.22 -0.55 8.60 8.40 2kmgA20 GLU 15 HA -0.11 0.17 0.53 -0.75 4.29 4.12 2kmgA20 GLU 15 HB2 -0.11 0.06 0.12 -0.04 2.09 2.12 2kmgA20 GLU 15 HB3 -0.11 0.05 0.15 -0.04 1.99 2.04 2kmgA20 GLU 15 HG2 -0.07 -0.07 0.13 -0.04 2.34 2.30 2kmgA20 GLU 15 HG3 -0.06 0.04 -0.13 -0.04 2.34 2.15 2kmgA20 ALA 16 H -0.04 0.04 -0.19 -0.55 8.40 7.66 2kmgA20 ALA 16 HA -0.00 0.27 0.78 -0.75 4.34 4.63 2kmgA20 ALA 16 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2kmgA20 GLN 17 H -0.01 0.14 -0.43 -0.55 8.47 7.62 2kmgA20 GLN 17 HA 0.08 0.29 0.90 -0.75 4.36 4.88 2kmgA20 GLN 17 HB2 -0.08 -0.05 0.03 -0.04 2.15 2.01 2kmgA20 GLN 17 HB3 0.04 0.06 0.05 -0.04 2.02 2.12 2kmgA20 GLN 17 HG2 -0.00 -0.12 -0.29 -0.04 2.40 1.94 2kmgA20 GLN 17 HG3 -0.01 0.04 -0.03 -0.04 2.39 2.34 2kmgA20 GLN 17 HE21 0.04 0.28 -0.23 -0.04 6.97 7.02 2kmgA20 GLN 17 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 2kmgA20 ARG 18 H 0.03 0.31 -0.03 -0.55 8.46 8.22 2kmgA20 ARG 18 HA 0.30 0.04 0.49 -0.75 4.34 4.42 2kmgA20 ARG 18 HB2 0.48 -0.03 0.10 -0.04 1.90 2.40 2kmgA20 ARG 18 HB3 0.04 0.15 0.02 -0.04 1.80 1.97 2kmgA20 ARG 18 HG2 -0.00 -0.06 0.05 -0.04 1.67 1.62 2kmgA20 ARG 18 HG3 0.00 0.01 -0.18 -0.04 1.67 1.47 2kmgA20 ARG 18 HD2 -0.31 -0.10 0.04 -0.04 3.22 2.80 2kmgA20 ARG 18 HD3 -0.13 0.13 -0.12 -0.04 3.22 3.06 2kmgA20 LEU 19 H 0.12 0.08 -0.53 -0.55 8.37 7.49 2kmgA20 LEU 19 HA 0.19 0.12 0.37 -0.75 4.35 4.28 2kmgA20 LEU 19 HB2 0.08 0.05 -0.01 -0.04 1.64 1.72 2kmgA20 LEU 19 HB3 0.07 0.06 0.03 -0.04 1.64 1.76 2kmgA20 LEU 19 HG 0.08 -0.23 -0.48 -0.04 1.64 0.96 2kmgA20 LEU 19 HD13 0.08 0.04 -0.22 -0.04 0.93 0.78 2kmgA20 LEU 19 HD23 0.03 0.06 0.02 -0.04 0.89 0.96 2kmgA20 ASP 20 H 0.18 0.12 -0.56 -0.55 8.40 7.60 2kmgA20 ASP 20 HA 0.09 0.23 0.84 -0.75 4.63 5.03 2kmgA20 ASP 20 HB2 0.09 0.01 -0.11 -0.04 2.71 2.65 2kmgA20 ASP 20 HB3 0.13 0.06 -0.03 -0.04 2.70 2.82 2kmgA20 PHE 21 H 0.34 0.11 -0.01 -0.55 8.34 8.22 2kmgA20 PHE 21 HA 0.19 0.09 0.40 -0.75 4.62 4.54 2kmgA20 PHE 21 HB2 0.17 0.17 0.12 -0.04 3.15 3.56 2kmgA20 PHE 21 HB3 0.22 0.01 -0.04 -0.04 3.06 3.21 2kmgA20 PHE 21 HD2 0.27 0.02 -0.10 -0.04 7.28 7.43 2kmgA20 PHE 21 HE2 0.19 0.01 -0.06 -0.04 7.38 7.48 2kmgA20 PHE 21 HZ 0.20 0.03 -0.05 -0.04 7.32 7.46 2kmgA20 LEU 22 H 0.22 0.35 -0.21 -0.55 8.37 8.18 2kmgA20 LEU 22 HA -0.01 0.08 0.40 -0.75 4.35 4.06 2kmgA20 LEU 22 HB2 -0.21 0.14 0.12 -0.04 1.64 1.65 2kmgA20 LEU 22 HB3 -0.06 0.05 0.02 -0.04 1.64 1.60 2kmgA20 LEU 22 HG -0.64 0.07 0.02 -0.04 1.64 1.05 2kmgA20 LEU 22 HD13 -0.21 -0.03 -0.10 -0.04 0.93 0.55 2kmgA20 LEU 22 HD23 -0.77 -0.00 -0.03 -0.04 0.89 0.04 2kmgA20 PRO 23 HA 0.06 0.14 0.16 -0.51 4.44 4.29 2kmgA20 PRO 23 HB2 0.02 0.00 -0.12 -0.04 2.28 2.14 2kmgA20 PRO 23 HB3 0.05 0.04 0.02 -0.04 2.02 2.08 2kmgA20 PRO 23 HG2 0.04 0.20 0.00 -0.04 2.03 2.23 2kmgA20 PRO 23 HG3 0.06 0.18 0.08 -0.04 2.03 2.31 2kmgA20 PRO 23 HD2 0.10 -0.18 -0.74 -0.04 3.68 2.81 2kmgA20 PRO 23 HD3 0.07 0.17 -0.06 -0.04 3.65 3.79 2kmgA20 THR 24 H -0.02 0.25 -0.73 -0.55 8.28 7.23 2kmgA20 THR 24 HA -0.17 0.07 0.51 -0.75 4.39 4.05 2kmgA20 THR 24 HB -0.23 0.04 0.15 -0.04 4.32 4.24 2kmgA20 THR 24 HG23 -0.69 -0.02 -0.14 -0.04 1.22 0.33 2kmgA20 TYR 25 H -0.08 0.23 -0.18 -0.55 8.29 7.72 2kmgA20 TYR 25 HA -0.25 0.20 0.83 -0.75 4.56 4.59 2kmgA20 TYR 25 HB2 -0.78 0.05 0.08 -0.04 3.06 2.36 2kmgA20 TYR 25 HB3 -0.86 0.04 -0.02 -0.04 2.98 2.11 2kmgA20 TYR 25 HD2 -0.55 0.18 0.03 -0.04 7.15 6.77 2kmgA20 TYR 25 HE2 -0.92 -0.03 -0.04 -0.04 6.85 5.81 2kmgA20 PHE 26 H 0.09 0.37 0.10 -0.55 8.34 8.34 2kmgA20 PHE 26 HA -0.03 0.20 0.82 -0.75 4.62 4.85 2kmgA20 PHE 26 HB2 -0.05 0.05 0.11 -0.04 3.15 3.22 2kmgA20 PHE 26 HB3 -0.04 -0.12 -0.07 -0.04 3.06 2.79 2kmgA20 PHE 26 HD2 0.01 -0.00 -0.15 -0.04 7.28 7.09 2kmgA20 PHE 26 HE2 0.06 0.00 -0.02 -0.04 7.38 7.37 2kmgA20 PHE 26 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.29 2kmgA20 GLY 27 H 0.07 0.02 -0.02 -0.55 8.43 7.95 2kmgA20 GLY 27 HA2 -0.04 0.24 0.34 -0.51 4.01 4.04 2kmgA20 GLY 27 HA3 -0.05 0.07 0.83 -0.51 4.01 4.35 2kmgA20 PRO 28 HA 0.02 0.04 0.43 -0.51 4.44 4.42 2kmgA20 PRO 28 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 2kmgA20 PRO 28 HB3 -0.00 0.06 0.12 -0.04 2.02 2.15 2kmgA20 PRO 28 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.04 2kmgA20 PRO 28 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 2kmgA20 PRO 28 HD2 -0.03 0.07 0.26 -0.04 3.68 3.93 2kmgA20 PRO 28 HD3 -0.04 0.35 0.23 -0.04 3.65 4.15 2kmgA20 ARG 29 H 0.00 0.03 -0.50 -0.55 8.46 7.44 2kmgA20 ARG 29 HA 0.02 0.22 0.80 -0.75 4.34 4.63 2kmgA20 ARG 29 HB2 0.00 0.03 0.01 -0.04 1.90 1.90 2kmgA20 ARG 29 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.78 2kmgA20 ARG 29 HG2 0.02 0.00 0.06 -0.04 1.67 1.71 2kmgA20 ARG 29 HG3 0.01 0.03 -0.01 -0.04 1.67 1.65 2kmgA20 ARG 29 HD2 -0.00 0.03 -0.11 -0.04 3.22 3.09 2kmgA20 ARG 29 HD3 0.02 -0.04 -0.65 -0.04 3.22 2.52 2kmgA20 LEU 30 H 0.02 0.08 -0.11 -0.55 8.37 7.81 2kmgA20 LEU 30 HA 0.08 0.07 0.38 -0.75 4.35 4.13 2kmgA20 LEU 30 HB2 0.09 0.07 -0.22 -0.04 1.64 1.54 2kmgA20 LEU 30 HB3 0.20 -0.02 -0.11 -0.04 1.64 1.66 2kmgA20 LEU 30 HG -0.34 0.09 -0.01 -0.04 1.64 1.34 2kmgA20 LEU 30 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2kmgA20 LEU 30 HD23 -0.10 0.04 0.09 -0.04 0.89 0.88 2kmgA20 MET 31 H 0.11 0.66 -0.18 -0.55 8.47 8.52 2kmgA20 MET 31 HA 0.08 -0.00 0.17 -0.75 4.52 4.01 2kmgA20 MET 31 HB2 0.07 0.02 -0.06 -0.04 2.15 2.14 2kmgA20 MET 31 HB3 0.06 -0.03 -0.04 -0.04 2.03 1.99 2kmgA20 MET 31 HG2 0.05 0.08 -0.04 -0.04 2.63 2.69 2kmgA20 MET 31 HG3 0.07 -0.21 -0.35 -0.04 2.56 2.02 2kmgA20 MET 31 HE3 0.05 0.02 0.06 -0.04 2.10 2.18 2kmgA20 MET 32 H 0.08 0.19 -0.65 -0.55 8.47 7.55 2kmgA20 MET 32 HA 0.09 0.14 0.89 -0.75 4.52 4.88 2kmgA20 MET 32 HB2 0.07 0.01 0.03 -0.04 2.15 2.22 2kmgA20 MET 32 HB3 0.07 0.02 -0.01 -0.04 2.03 2.07 2kmgA20 MET 32 HG2 0.06 0.11 0.06 -0.04 2.63 2.82 2kmgA20 MET 32 HG3 0.06 0.03 -0.09 -0.04 2.56 2.51 2kmgA20 MET 32 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 2kmgA20 ARG 33 H 0.09 0.20 0.08 -0.55 8.46 8.27 2kmgA20 ARG 33 HA 0.07 0.09 0.46 -0.75 4.34 4.21 2kmgA20 ARG 33 HB2 0.08 -0.04 0.09 -0.04 1.90 1.99 2kmgA20 ARG 33 HB3 0.06 0.01 0.11 -0.04 1.80 1.94 2kmgA20 ARG 33 HG2 0.05 0.11 0.12 -0.04 1.67 1.91 2kmgA20 ARG 33 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.65 2kmgA20 ARG 33 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.12 2kmgA20 ARG 33 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2kmgA20 GLY 34 H 0.14 0.56 -0.40 -0.55 8.43 8.19 2kmgA20 GLY 34 HA2 0.21 0.20 0.83 -0.51 4.01 4.74 2kmgA20 GLY 34 HA3 0.33 0.07 0.17 -0.51 4.01 4.06 2kmgA20 GLU 35 H 0.04 0.29 -0.13 -0.55 8.60 8.25 2kmgA20 GLU 35 HA -0.07 0.03 0.42 -0.75 4.29 3.91 2kmgA20 GLU 35 HB2 0.14 -0.04 0.08 -0.04 2.09 2.24 2kmgA20 GLU 35 HB3 0.02 0.11 0.18 -0.04 1.99 2.26 2kmgA20 GLU 35 HG2 0.08 0.03 0.37 -0.04 2.34 2.78 2kmgA20 GLU 35 HG3 0.07 0.02 -0.05 -0.04 2.34 2.33 2kmgA20 ALA 36 H 0.05 0.40 -0.29 -0.55 8.40 8.01 2kmgA20 ALA 36 HA 0.16 0.07 0.45 -0.75 4.34 4.27 2kmgA20 ALA 36 HB3 0.12 0.03 0.05 -0.04 1.41 1.56 2kmgA20 LEU 37 H 0.06 0.18 -0.72 -0.55 8.37 7.33 2kmgA20 LEU 37 HA 0.01 0.13 0.63 -0.75 4.35 4.36 2kmgA20 LEU 37 HB2 0.13 0.10 0.21 -0.04 1.64 2.04 2kmgA20 LEU 37 HB3 0.22 -0.05 0.03 -0.04 1.64 1.79 2kmgA20 LEU 37 HG 0.08 0.00 0.01 -0.04 1.64 1.69 2kmgA20 LEU 37 HD13 0.15 0.07 0.09 -0.04 0.93 1.20 2kmgA20 LEU 37 HD23 0.21 -0.02 0.06 -0.04 0.89 1.10 2kmgA20 VAL 38 H 0.00 0.52 0.01 -0.55 8.24 8.23 2kmgA20 VAL 38 HA 0.11 0.26 0.38 -0.75 4.13 4.13 2kmgA20 VAL 38 HB -0.02 -0.07 -0.06 -0.04 2.12 1.93 2kmgA20 VAL 38 HG13 -0.02 0.10 0.09 -0.04 0.97 1.09 2kmgA20 VAL 38 HG23 -0.26 0.07 -0.04 -0.04 0.95 0.67 2kmgA20 TYR 39 H -0.21 0.34 -0.36 -0.55 8.29 7.52 2kmgA20 TYR 39 HA -0.39 0.02 0.55 -0.75 4.56 3.98 2kmgA20 TYR 39 HB2 -1.00 -0.08 0.05 -0.04 3.06 1.99 2kmgA20 TYR 39 HB3 -1.39 0.17 0.09 -0.04 2.98 1.80 2kmgA20 TYR 39 HD2 -0.06 -0.08 0.02 -0.04 7.15 6.99 2kmgA20 TYR 39 HE2 0.04 0.03 -0.02 -0.04 6.85 6.86 2kmgA20 ALA 40 H -0.31 0.14 -0.59 -0.55 8.40 7.08 2kmgA20 ALA 40 HA -0.84 0.05 0.41 -0.75 4.34 3.20 2kmgA20 ALA 40 HB3 -0.36 0.12 0.18 -0.04 1.41 1.31 2kmgA20 TRP 41 H 0.05 0.41 -0.25 -0.55 7.97 7.63 2kmgA20 TRP 41 HA -0.17 0.11 0.54 -0.75 4.62 4.34 2kmgA20 TRP 41 HB2 -0.10 0.22 0.17 -0.04 3.23 3.49 2kmgA20 TRP 41 HB3 -0.20 -0.03 0.03 -0.04 3.23 2.98 2kmgA20 TRP 41 HD1 -0.03 0.32 0.02 -0.04 7.22 7.49 2kmgA20 TRP 41 HE1 0.05 -0.03 -0.11 -0.04 10.20 10.07 2kmgA20 TRP 41 HE3 -0.27 -0.04 0.02 -0.04 7.59 7.25 2kmgA20 TRP 41 HZ2 0.09 -0.01 -0.03 -0.04 7.44 7.45 2kmgA20 TRP 41 HZ3 -0.03 -0.01 0.00 -0.04 7.13 7.05 2kmgA20 TRP 41 HH2 0.11 0.00 -0.01 -0.04 7.19 7.25 2kmgA20 MET 42 H -0.07 0.24 -0.29 -0.55 8.47 7.80 2kmgA20 MET 42 HA -0.15 0.04 0.40 -0.75 4.52 4.06 2kmgA20 MET 42 HB2 -0.11 0.14 0.18 -0.04 2.15 2.32 2kmgA20 MET 42 HB3 -0.27 0.08 0.09 -0.04 2.03 1.90 2kmgA20 MET 42 HG2 -0.06 -0.07 -0.04 -0.04 2.63 2.42 2kmgA20 MET 42 HG3 -1.22 -0.03 -0.10 -0.04 2.56 1.16 2kmgA20 MET 42 HE3 0.23 -0.03 -0.09 -0.04 2.10 2.17 2kmgA20 ARG 43 H -0.27 0.58 -0.19 -0.55 8.46 8.03 2kmgA20 ARG 43 HA -0.10 -0.04 0.45 -0.75 4.34 3.89 2kmgA20 ARG 43 HB2 -0.00 0.04 0.07 -0.04 1.90 1.97 2kmgA20 ARG 43 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 2kmgA20 ARG 43 HG2 -0.43 0.17 0.17 -0.04 1.67 1.54 2kmgA20 ARG 43 HG3 -0.24 0.07 -0.10 -0.04 1.67 1.37 2kmgA20 ARG 43 HD2 -0.27 -0.04 -0.05 -0.04 3.22 2.83 2kmgA20 ARG 43 HD3 -0.48 -0.05 0.02 -0.04 3.22 2.67 2kmgA20 ARG 44 H -0.16 0.16 -0.73 -0.55 8.46 7.18 2kmgA20 ARG 44 HA -0.09 0.12 0.58 -0.75 4.34 4.19 2kmgA20 ARG 44 HB2 -0.12 0.16 0.16 -0.04 1.90 2.06 2kmgA20 ARG 44 HB3 -0.11 -0.10 0.09 -0.04 1.80 1.63 2kmgA20 ARG 44 HG2 -0.20 -0.05 0.04 -0.04 1.67 1.42 2kmgA20 ARG 44 HG3 -0.29 0.28 0.10 -0.04 1.67 1.72 2kmgA20 ARG 44 HD2 -0.46 -0.04 -0.01 -0.04 3.22 2.67 2kmgA20 ARG 44 HD3 -0.70 -0.02 -0.01 -0.04 3.22 2.45 2kmgA20 LEU 45 H -0.09 0.28 -0.33 -0.55 8.37 7.69 2kmgA20 LEU 45 HA -0.02 0.03 0.55 -0.75 4.35 4.15 2kmgA20 LEU 45 HB2 -0.05 0.13 0.10 -0.04 1.64 1.78 2kmgA20 LEU 45 HB3 -0.01 -0.14 -0.03 -0.04 1.64 1.42 2kmgA20 LEU 45 HG -0.05 0.39 0.10 -0.04 1.64 2.04 2kmgA20 LEU 45 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.75 2kmgA20 LEU 45 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 2kmgA20 CYS 46 H 0.02 0.29 -0.25 -0.55 8.50 8.02 2kmgA20 CYS 46 HA 0.06 0.15 0.97 -0.75 4.58 5.00 2kmgA20 CYS 46 HB2 0.27 0.03 -0.08 -0.04 2.97 3.16 2kmgA20 CYS 46 HB3 0.42 0.01 0.05 -0.04 2.97 3.41 2kmgA20 GLU 47 H 0.04 0.14 0.16 -0.55 8.60 8.40 2kmgA20 GLU 47 HA 0.03 0.28 0.67 -0.75 4.29 4.52 2kmgA20 GLU 47 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2kmgA20 GLU 47 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 2kmgA20 GLU 47 HG2 0.02 -0.04 0.10 -0.04 2.34 2.38 2kmgA20 GLU 47 HG3 0.02 0.01 -0.14 -0.04 2.34 2.18 2kmgA20 ARG 48 H 0.06 -0.01 -0.05 -0.55 8.46 7.91 2kmgA20 ARG 48 HA 0.04 0.30 0.82 -0.75 4.34 4.74 2kmgA20 ARG 48 HB2 -0.00 0.00 0.14 -0.04 1.90 2.00 2kmgA20 ARG 48 HB3 0.01 0.04 -0.04 -0.04 1.80 1.77 2kmgA20 ARG 48 HG2 0.02 -0.06 0.02 -0.04 1.67 1.60 2kmgA20 ARG 48 HG3 -0.02 -0.02 -0.18 -0.04 1.67 1.41 2kmgA20 ARG 48 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 2kmgA20 ARG 48 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 2kmgA20 TYR 49 H 0.18 0.16 -0.41 -0.55 8.29 7.66 2kmgA20 TYR 49 HA 0.05 -0.04 0.39 -0.75 4.56 4.21 2kmgA20 TYR 49 HB2 0.04 -0.03 0.06 -0.04 3.06 3.09 2kmgA20 TYR 49 HB3 0.08 0.09 0.14 -0.04 2.98 3.24 2kmgA20 TYR 49 HD2 0.12 0.02 -0.20 -0.04 7.15 7.06 2kmgA20 TYR 49 HE2 0.20 -0.09 -0.08 -0.04 6.85 6.83 2kmgA20 ASN 50 H -0.01 0.25 0.29 -0.55 8.53 8.52 2kmgA20 ASN 50 HA 0.12 0.13 0.45 -0.75 4.76 4.71 2kmgA20 ASN 50 HB2 -0.02 -0.06 0.11 -0.04 2.88 2.87 2kmgA20 ASN 50 HB3 0.01 0.01 0.05 -0.04 2.79 2.83 2kmgA20 ASN 50 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2kmgA20 ASN 50 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 2kmgA20 GLY 51 H 0.15 -0.09 -0.26 -0.55 8.43 7.69 2kmgA20 GLY 51 HA2 0.70 -0.10 0.25 -0.51 4.01 4.35 2kmgA20 GLY 51 HA3 0.36 0.28 0.76 -0.51 4.01 4.90 2kmgA20 ALA 52 H 0.33 0.06 0.03 -0.55 8.40 8.28 2kmgA20 ALA 52 HA -0.34 0.30 0.81 -0.75 4.34 4.34 2kmgA20 ALA 52 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.33 2kmgA20 TYR 53 H -0.22 0.16 0.18 -0.55 8.29 7.86 2kmgA20 TYR 53 HA -0.86 0.21 0.74 -0.75 4.56 3.90 2kmgA20 TYR 53 HB2 -0.27 -0.02 0.25 -0.04 3.06 2.99 2kmgA20 TYR 53 HB3 -0.63 0.01 0.04 -0.04 2.98 2.36 2kmgA20 TYR 53 HD2 -0.31 0.00 0.02 -0.04 7.15 6.82 2kmgA20 TYR 53 HE2 -0.18 0.02 -0.01 -0.04 6.85 6.63 2kmgA20 TRP 54 H -0.92 0.31 0.02 -0.55 7.97 6.82 2kmgA20 TRP 54 HA 0.15 0.21 -0.04 -0.75 4.62 4.18 2kmgA20 TRP 54 HB2 0.15 0.02 0.09 -0.04 3.23 3.44 2kmgA20 TRP 54 HB3 0.15 -0.01 -0.26 -0.04 3.23 3.07 2kmgA20 TRP 54 HD1 0.17 -0.04 -0.22 -0.04 7.22 7.09 2kmgA20 TRP 54 HE1 0.22 -0.13 -0.03 -0.04 10.20 10.22 2kmgA20 TRP 54 HE3 0.08 -0.05 0.02 -0.04 7.59 7.59 2kmgA20 TRP 54 HZ2 -0.13 0.00 -0.00 -0.04 7.44 7.27 2kmgA20 TRP 54 HZ3 -0.09 -0.02 -0.03 -0.04 7.13 6.95 2kmgA20 TRP 54 HH2 -0.50 0.03 -0.02 -0.04 7.19 6.66 2kmgA20 HIS 55 H 0.23 0.54 0.17 -0.55 8.41 8.80 2kmgA20 HIS 55 HA -0.19 -0.04 0.35 -0.75 4.63 3.99 2kmgA20 HIS 55 HB2 0.02 0.00 0.09 -0.04 3.26 3.33 2kmgA20 HIS 55 HB3 -0.31 0.01 0.02 -0.04 3.20 2.88 2kmgA20 HIS 55 HD2 0.06 0.25 0.09 -0.04 6.97 7.32 2kmgA20 HIS 55 HE1 -0.15 -0.01 0.02 -0.04 7.75 7.56 2kmgA20 TYR 56 H -0.20 0.07 0.22 -0.55 8.29 7.82 2kmgA20 TYR 56 HA 0.01 0.15 0.64 -0.75 4.56 4.61 2kmgA20 TYR 56 HB2 -0.01 -0.08 0.16 -0.04 3.06 3.09 2kmgA20 TYR 56 HB3 0.10 0.04 0.01 -0.04 2.98 3.09 2kmgA20 TYR 56 HD2 0.09 -0.00 -0.05 -0.04 7.15 7.15 2kmgA20 TYR 56 HE2 0.14 0.03 -0.04 -0.04 6.85 6.95 2kmgA20 TYR 57 H 0.10 0.44 0.34 -0.55 8.29 8.61 2kmgA20 TYR 57 HA -0.10 0.44 1.12 -0.75 4.56 5.27 2kmgA20 TYR 57 HB2 -0.70 0.24 0.15 -0.04 3.06 2.71 2kmgA20 TYR 57 HB3 -0.16 -0.23 -0.02 -0.04 2.98 2.54 2kmgA20 TYR 57 HD2 -0.28 0.03 -0.24 -0.04 7.15 6.62 2kmgA20 TYR 57 HE2 -0.06 0.01 -0.14 -0.04 6.85 6.63 2kmgA20 ALA 58 H -0.08 0.62 0.29 -0.55 8.40 8.68 2kmgA20 ALA 58 HA -1.69 0.15 0.94 -0.75 4.34 3.00 2kmgA20 ALA 58 HB3 -0.27 0.03 0.02 -0.04 1.41 1.14 2kmgA20 LEU 59 H -0.57 0.09 0.11 -0.55 8.37 7.45 2kmgA20 LEU 59 HA -0.06 0.18 0.42 -0.75 4.35 4.13 2kmgA20 LEU 59 HB2 -0.00 -0.37 0.14 -0.04 1.64 1.36 2kmgA20 LEU 59 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 2kmgA20 LEU 59 HG 0.14 -0.04 -0.09 -0.04 1.64 1.61 2kmgA20 LEU 59 HD13 0.11 0.03 -0.17 -0.04 0.93 0.85 2kmgA20 LEU 59 HD23 0.02 0.04 -0.20 -0.04 0.89 0.71 2kmgA20 SER 60 H -0.04 0.23 0.16 -0.55 8.46 8.27 2kmgA20 SER 60 HA -0.06 0.17 0.45 -0.75 4.49 4.29 2kmgA20 SER 60 HB2 -0.02 0.08 0.11 -0.04 3.95 4.08 2kmgA20 SER 60 HB3 -0.02 0.13 0.23 -0.04 3.93 4.23 2kmgA20 ASP 61 H -0.07 -0.05 -0.20 -0.55 8.40 7.53 2kmgA20 ASP 61 HA -0.24 0.19 0.43 -0.75 4.63 4.25 2kmgA20 ASP 61 HB2 -0.03 -0.17 -0.04 -0.04 2.71 2.42 2kmgA20 ASP 61 HB3 -0.39 0.09 0.02 -0.04 2.70 2.38 2kmgA20 GLY 62 H -0.11 0.03 -0.61 -0.55 8.43 7.20 2kmgA20 GLY 62 HA2 0.28 0.08 0.18 -0.51 4.01 4.03 2kmgA20 GLY 62 HA3 -0.09 0.23 0.63 -0.51 4.01 4.27 2kmgA20 GLY 63 H 0.13 -0.17 -0.12 -0.55 8.43 7.73 2kmgA20 GLY 63 HA2 0.56 0.21 0.69 -0.51 4.01 4.96 2kmgA20 GLY 63 HA3 0.43 -0.02 0.27 -0.51 4.01 4.18 2kmgA20 PHE 64 H 0.23 -0.21 0.03 -0.55 8.34 7.83 2kmgA20 PHE 64 HA 0.12 -0.14 0.49 -0.75 4.62 4.34 2kmgA20 PHE 64 HB2 0.09 0.31 -0.04 -0.04 3.15 3.47 2kmgA20 PHE 64 HB3 0.02 0.02 0.06 -0.04 3.06 3.12 2kmgA20 PHE 64 HD2 0.04 -0.10 -0.47 -0.04 7.28 6.70 2kmgA20 PHE 64 HE2 -0.15 0.01 -0.10 -0.04 7.38 7.10 2kmgA20 PHE 64 HZ -1.19 0.03 -0.07 -0.04 7.32 6.05 2kmgA20 TYR 65 H 0.18 0.17 0.19 -0.55 8.29 8.28 2kmgA20 TYR 65 HA 0.02 0.26 0.82 -0.75 4.56 4.91 2kmgA20 TYR 65 HB2 -0.04 0.06 0.03 -0.04 3.06 3.07 2kmgA20 TYR 65 HB3 -0.03 -0.06 -0.25 -0.04 2.98 2.60 2kmgA20 TYR 65 HD2 -0.10 0.03 -0.22 -0.04 7.15 6.82 2kmgA20 TYR 65 HE2 -0.41 -0.04 -0.18 -0.04 6.85 6.18 2kmgA20 MET 66 H 0.13 0.18 0.14 -0.55 8.47 8.38 2kmgA20 MET 66 HA 0.09 0.37 0.92 -0.75 4.52 5.15 2kmgA20 MET 66 HB2 0.11 -0.05 0.06 -0.04 2.15 2.23 2kmgA20 MET 66 HB3 0.35 0.05 -0.12 -0.04 2.03 2.27 2kmgA20 MET 66 HG2 0.38 0.08 -0.14 -0.04 2.63 2.92 2kmgA20 MET 66 HG3 0.00 -0.10 -0.29 -0.04 2.56 2.14 2kmgA20 MET 66 HE3 0.32 0.02 0.03 -0.04 2.10 2.42 2kmgA20 ALA 67 H 0.23 0.55 0.06 -0.55 8.40 8.69 2kmgA20 ALA 67 HA 0.27 0.18 1.01 -0.75 4.34 5.04 2kmgA20 ALA 67 HB3 0.18 -0.00 -0.01 -0.04 1.41 1.54 2kmgA20 PRO 68 HA 0.28 0.02 -0.06 -0.51 4.44 4.16 2kmgA20 PRO 68 HB2 0.30 -0.01 -0.14 -0.04 2.28 2.38 2kmgA20 PRO 68 HB3 0.58 0.01 -0.05 -0.04 2.02 2.52 2kmgA20 PRO 68 HG2 0.28 -0.04 0.18 -0.04 2.03 2.41 2kmgA20 PRO 68 HG3 0.38 0.06 0.03 -0.04 2.03 2.45 2kmgA20 PRO 68 HD2 0.27 0.24 0.42 -0.04 3.68 4.56 2kmgA20 PRO 68 HD3 0.37 0.16 0.15 -0.04 3.65 4.29 2kmgA20 ASP 69 H 0.08 -0.04 0.05 -0.55 8.40 7.94 2kmgA20 ASP 69 HA 0.17 0.16 0.86 -0.75 4.63 5.06 2kmgA20 ASP 69 HB2 0.46 0.18 0.21 -0.04 2.71 3.52 2kmgA20 ASP 69 HB3 0.18 -0.15 0.35 -0.04 2.70 3.03 2kmgA20 LEU 70 H 0.10 0.28 -0.05 -0.55 8.37 8.16 2kmgA20 LEU 70 HA 0.03 0.17 0.74 -0.75 4.35 4.54 2kmgA20 LEU 70 HB2 0.07 -0.06 -0.07 -0.04 1.64 1.54 2kmgA20 LEU 70 HB3 0.01 0.07 -0.16 -0.04 1.64 1.51 2kmgA20 LEU 70 HG 0.04 -0.17 -0.66 -0.04 1.64 0.80 2kmgA20 LEU 70 HD13 -0.10 0.00 -0.17 -0.04 0.93 0.63 2kmgA20 LEU 70 HD23 -0.05 0.07 0.03 -0.04 0.89 0.89 2kmgA20 ALA 71 H 0.02 0.24 0.06 -0.55 8.40 8.17 2kmgA20 ALA 71 HA 0.03 0.07 0.89 -0.75 4.34 4.58 2kmgA20 ALA 71 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2kmgA20 GLY 72 H 0.03 0.19 0.19 -0.55 8.43 8.29 2kmgA20 GLY 72 HA2 0.02 0.05 0.25 -0.51 4.01 3.81 2kmgA20 GLY 72 HA3 0.01 0.21 0.73 -0.51 4.01 4.45 2kmgA20 ARG 73 H 0.01 0.20 0.04 -0.55 8.46 8.17 2kmgA20 ARG 73 HA 0.02 0.13 0.68 -0.75 4.34 4.43 2kmgA20 ARG 73 HB2 0.01 0.01 0.15 -0.04 1.90 2.02 2kmgA20 ARG 73 HB3 0.01 0.03 -0.07 -0.04 1.80 1.73 2kmgA20 ARG 73 HG2 0.01 0.05 -0.04 -0.04 1.67 1.65 2kmgA20 ARG 73 HG3 0.02 0.03 -0.14 -0.04 1.67 1.54 2kmgA20 ARG 73 HD2 0.01 0.05 -0.08 -0.04 3.22 3.16 2kmgA20 ARG 73 HD3 0.01 -0.23 -0.18 -0.04 3.22 2.78 2kmgA20 LEU 74 H 0.03 0.44 -0.01 -0.55 8.37 8.29 2kmgA20 LEU 74 HA 0.00 0.10 0.64 -0.75 4.35 4.34 2kmgA20 LEU 74 HB2 0.08 0.27 0.23 -0.04 1.64 2.18 2kmgA20 LEU 74 HB3 0.06 -0.02 -0.08 -0.04 1.64 1.56 2kmgA20 LEU 74 HG 0.04 -0.02 -0.26 -0.04 1.64 1.36 2kmgA20 LEU 74 HD13 0.10 0.01 -0.27 -0.04 0.93 0.73 2kmgA20 LEU 74 HD23 -0.04 -0.00 -0.26 -0.04 0.89 0.55 2kmgA20 GLU 75 H -0.00 0.24 0.07 -0.55 8.60 8.37 2kmgA20 GLU 75 HA -0.02 -0.00 0.38 -0.75 4.29 3.89 2kmgA20 GLU 75 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 2kmgA20 GLU 75 HB3 -0.01 -0.03 0.17 -0.04 1.99 2.08 2kmgA20 GLU 75 HG2 -0.03 0.03 -0.23 -0.04 2.34 2.07 2kmgA20 GLU 75 HG3 -0.04 0.02 -0.12 -0.04 2.34 2.16 2kmgA20 ILE 76 H -0.03 0.37 0.40 -0.55 8.25 8.45 2kmgA20 ILE 76 HA 0.04 0.07 0.73 -0.75 4.18 4.26 2kmgA20 ILE 76 HB 0.01 0.17 0.24 -0.04 1.89 2.27 2kmgA20 ILE 76 HG12 0.15 -0.07 -0.29 -0.04 1.49 1.23 2kmgA20 ILE 76 HG13 0.15 -0.03 -0.05 -0.04 1.21 1.24 2kmgA20 ILE 76 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2kmgA20 ILE 76 HD13 0.19 -0.01 -0.22 -0.04 0.88 0.80 2kmgA20 GLU 77 H -0.01 0.66 0.22 -0.55 8.60 8.91 2kmgA20 GLU 77 HA -0.13 0.04 0.91 -0.75 4.29 4.36 2kmgA20 GLU 77 HB2 -0.04 -0.01 -0.03 -0.04 2.09 1.97 2kmgA20 GLU 77 HB3 -0.05 -0.03 -0.09 -0.04 1.99 1.78 2kmgA20 GLU 77 HG2 -0.00 -0.10 0.22 -0.04 2.34 2.41 2kmgA20 GLU 77 HG3 -0.01 0.12 0.13 -0.04 2.34 2.54 2kmgA20 VAL 78 H -0.14 0.52 0.06 -0.55 8.24 8.14 2kmgA20 VAL 78 HA -0.01 0.04 0.52 -0.75 4.13 3.93 2kmgA20 VAL 78 HB 0.15 -0.04 0.28 -0.04 2.12 2.46 2kmgA20 VAL 78 HG13 0.04 0.00 0.01 -0.04 0.97 0.99 2kmgA20 VAL 78 HG23 0.08 0.00 0.09 -0.04 0.95 1.08 2kmgA20 ASN 79 H -0.01 0.40 0.34 -0.55 8.53 8.72 2kmgA20 ASN 79 HA 0.01 0.07 0.46 -0.75 4.76 4.55 2kmgA20 ASN 79 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 2kmgA20 ASN 79 HB3 0.00 -0.01 0.07 -0.04 2.79 2.81 2kmgA20 ASN 79 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 2kmgA20 ASN 79 HD22 -0.01 -0.08 0.00 -0.04 7.74 7.62 2kmgA20 GLY 80 H 0.02 0.12 -0.05 -0.55 8.43 7.98 2kmgA20 GLY 80 HA2 0.07 0.05 0.33 -0.51 4.01 3.95 2kmgA20 GLY 80 HA3 0.05 0.06 0.26 -0.51 4.01 3.88 2kmgA20 ASN 81 H 0.06 -0.05 -0.90 -0.55 8.53 7.09 2kmgA20 ASN 81 HA 0.06 0.16 0.69 -0.75 4.76 4.91 2kmgA20 ASN 81 HB2 0.05 0.01 0.11 -0.04 2.88 3.02 2kmgA20 ASN 81 HB3 0.07 0.08 -0.17 -0.04 2.79 2.73 2kmgA20 ASN 81 HD21 0.05 0.08 -0.20 -0.04 7.03 6.91 2kmgA20 ASN 81 HD22 0.12 -0.17 0.22 -0.04 7.74 7.86 2kmgA20 GLY 82 H 0.05 0.06 0.03 -0.55 8.43 8.02 2kmgA20 GLY 82 HA2 0.03 -0.05 0.29 -0.51 4.01 3.76 2kmgA20 GLY 82 HA3 0.04 0.02 0.43 -0.51 4.01 3.99 2kmgA20 PHE 83 H 0.16 0.17 -0.35 -0.55 8.34 7.76 2kmgA20 PHE 83 HA -0.02 0.11 0.61 -0.75 4.62 4.57 2kmgA20 PHE 83 HB2 -0.04 0.13 -0.06 -0.04 3.15 3.14 2kmgA20 PHE 83 HB3 -0.03 -0.02 0.09 -0.04 3.06 3.06 2kmgA20 PHE 83 HD2 -0.04 0.01 -0.06 -0.04 7.28 7.15 2kmgA20 PHE 83 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 2kmgA20 PHE 83 HZ -0.03 -0.11 -0.08 -0.04 7.32 7.06 2kmgA20 ARG 84 H -0.11 0.30 0.15 -0.55 8.46 8.25 2kmgA20 ARG 84 HA -0.29 0.04 0.83 -0.75 4.34 4.16 2kmgA20 ARG 84 HB2 -0.09 0.02 0.05 -0.04 1.90 1.84 2kmgA20 ARG 84 HB3 -0.11 -0.02 0.21 -0.04 1.80 1.84 2kmgA20 ARG 84 HG2 -0.13 -0.05 -0.22 -0.04 1.67 1.23 2kmgA20 ARG 84 HG3 -0.10 0.07 -0.06 -0.04 1.67 1.53 2kmgA20 ARG 84 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 2kmgA20 ARG 84 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.11 2kmgA20 GLY 85 H -0.53 0.40 0.24 -0.55 8.43 7.99 2kmgA20 GLY 85 HA2 -0.30 0.12 0.93 -0.51 4.01 4.24 2kmgA20 GLY 85 HA3 -0.74 0.01 0.18 -0.51 4.01 2.95 2kmgA20 GLU 86 H -0.06 0.17 0.12 -0.55 8.60 8.29 2kmgA20 GLU 86 HA -0.02 0.19 0.78 -0.75 4.29 4.49 2kmgA20 GLU 86 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 2kmgA20 GLU 86 HB3 0.00 -0.06 -0.22 -0.04 1.99 1.68 2kmgA20 GLU 86 HG2 -0.02 -0.05 -0.10 -0.04 2.34 2.13 2kmgA20 GLU 86 HG3 -0.04 0.03 -0.04 -0.04 2.34 2.25 2kmgA20 LEU 87 H 0.04 0.59 0.32 -0.55 8.37 8.76 2kmgA20 LEU 87 HA 0.06 0.13 0.84 -0.75 4.35 4.63 2kmgA20 LEU 87 HB2 0.09 0.07 -0.32 -0.04 1.64 1.44 2kmgA20 LEU 87 HB3 0.10 0.09 -0.07 -0.04 1.64 1.72 2kmgA20 LEU 87 HG 0.10 -0.23 -0.05 -0.04 1.64 1.42 2kmgA20 LEU 87 HD13 0.08 0.01 0.07 -0.04 0.93 1.05 2kmgA20 LEU 87 HD23 0.12 0.01 -0.33 -0.04 0.89 0.65 2kmgA20 SER 88 H 0.08 0.05 0.14 -0.55 8.46 8.18 2kmgA20 SER 88 HA 0.07 0.33 0.61 -0.75 4.49 4.74 2kmgA20 SER 88 HB2 0.09 -0.20 0.19 -0.04 3.95 3.99 2kmgA20 SER 88 HB3 0.07 -0.07 0.34 -0.04 3.93 4.23 2kmgA20 ALA 89 H 0.09 0.25 0.28 -0.55 8.40 8.48 2kmgA20 ALA 89 HA 0.18 0.20 0.68 -0.75 4.34 4.65 2kmgA20 ALA 89 HB3 0.14 0.05 0.04 -0.04 1.41 1.60 2kmgA20 ASP 90 H 0.11 0.02 0.06 -0.55 8.40 8.04 2kmgA20 ASP 90 HA 0.12 0.23 0.62 -0.75 4.63 4.84 2kmgA20 ASP 90 HB2 0.09 0.08 0.10 -0.04 2.71 2.93 2kmgA20 ASP 90 HB3 0.11 -0.09 0.16 -0.04 2.70 2.85 2kmgA20 ALA 91 H 0.13 0.07 -0.00 -0.55 8.40 8.05 2kmgA20 ALA 91 HA 0.20 0.13 0.34 -0.75 4.34 4.26 2kmgA20 ALA 91 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 2kmgA20 ALA 92 H 0.13 -0.05 -1.01 -0.55 8.40 6.93 2kmgA20 ALA 92 HA 0.12 0.21 0.73 -0.75 4.34 4.64 2kmgA20 ALA 92 HB3 0.14 0.03 -0.03 -0.04 1.41 1.52 2kmgA20 GLY 93 H 0.16 0.20 -0.24 -0.55 8.43 8.00 2kmgA20 GLY 93 HA2 0.17 0.03 0.50 -0.51 4.01 4.20 2kmgA20 GLY 93 HA3 0.22 0.12 0.52 -0.51 4.01 4.36 2kmgA20 ILE 94 H 0.08 0.17 -0.63 -0.55 8.25 7.32 2kmgA20 ILE 94 HA -0.08 0.04 0.35 -0.75 4.18 3.74 2kmgA20 ILE 94 HB 0.07 0.10 -0.11 -0.04 1.89 1.91 2kmgA20 ILE 94 HG12 0.07 0.01 -0.05 -0.04 1.49 1.48 2kmgA20 ILE 94 HG13 0.21 -0.04 -0.09 -0.04 1.21 1.25 2kmgA20 ILE 94 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 2kmgA20 ILE 94 HD13 -0.62 -0.04 -0.13 -0.04 0.88 0.05 2kmgA20 VAL 95 H 0.09 0.24 -0.31 -0.55 8.24 7.71 2kmgA20 VAL 95 HA 0.15 0.08 0.46 -0.75 4.13 4.06 2kmgA20 VAL 95 HB 0.08 0.10 0.04 -0.04 2.12 2.30 2kmgA20 VAL 95 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 2kmgA20 VAL 95 HG23 0.12 0.01 0.02 -0.04 0.95 1.06 2kmgA20 ALA 96 H 0.08 0.26 -0.27 -0.55 8.40 7.92 2kmgA20 ALA 96 HA 0.06 0.05 0.38 -0.75 4.34 4.08 2kmgA20 ALA 96 HB3 0.04 0.10 0.14 -0.04 1.41 1.65 2kmgA20 THR 97 H 0.08 0.49 -0.02 -0.55 8.28 8.27 2kmgA20 THR 97 HA 0.04 0.03 0.59 -0.75 4.39 4.29 2kmgA20 THR 97 HB 0.08 0.00 0.19 -0.04 4.32 4.55 2kmgA20 THR 97 HG23 0.13 0.10 0.15 -0.04 1.22 1.57 2kmgA20 LEU 98 H -0.00 0.39 -0.15 -0.55 8.37 8.06 2kmgA20 LEU 98 HA -0.18 -0.00 0.37 -0.75 4.35 3.78 2kmgA20 LEU 98 HB2 -0.13 0.45 0.24 -0.04 1.64 2.16 2kmgA20 LEU 98 HB3 -0.13 0.02 0.08 -0.04 1.64 1.57 2kmgA20 LEU 98 HG -1.01 -0.05 -0.02 -0.04 1.64 0.52 2kmgA20 LEU 98 HD13 -0.48 -0.01 -0.04 -0.04 0.93 0.37 2kmgA20 LEU 98 HD23 -0.32 0.01 -0.06 -0.04 0.89 0.48 2kmgA20 PHE 99 H 0.05 0.41 -0.23 -0.55 8.34 8.02 2kmgA20 PHE 99 HA -0.41 0.03 0.35 -0.75 4.62 3.83 2kmgA20 PHE 99 HB2 -0.89 0.18 0.10 -0.04 3.15 2.49 2kmgA20 PHE 99 HB3 -2.65 -0.03 -0.01 -0.04 3.06 0.33 2kmgA20 PHE 99 HD2 -0.70 0.11 0.10 -0.04 7.28 6.74 2kmgA20 PHE 99 HE2 -0.11 -0.03 0.03 -0.04 7.38 7.23 2kmgA20 PHE 99 HZ -0.06 0.16 0.09 -0.04 7.32 7.47 2kmgA20 ALA 100 H -0.11 0.25 -0.67 -0.55 8.40 7.32 2kmgA20 ALA 100 HA 0.33 0.05 0.39 -0.75 4.34 4.35 2kmgA20 ALA 100 HB3 0.18 0.07 -0.01 -0.04 1.41 1.61 2kmgA20 LEU 101 H 0.09 0.51 -0.06 -0.55 8.37 8.36 2kmgA20 LEU 101 HA 0.18 -0.01 0.42 -0.75 4.35 4.18 2kmgA20 LEU 101 HB2 0.31 0.17 0.16 -0.04 1.64 2.25 2kmgA20 LEU 101 HB3 0.22 -0.05 0.02 -0.04 1.64 1.79 2kmgA20 LEU 101 HG 0.15 0.14 0.07 -0.04 1.64 1.97 2kmgA20 LEU 101 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 2kmgA20 LEU 101 HD23 0.41 0.00 0.01 -0.04 0.89 1.27 2kmgA20 GLY 102 H 0.04 0.39 -0.24 -0.55 8.43 8.08 2kmgA20 GLY 102 HA2 -0.11 0.02 0.38 -0.51 4.01 3.78 2kmgA20 GLY 102 HA3 -0.13 0.09 0.27 -0.51 4.01 3.73 2kmgA20 GLN 103 H 0.09 0.33 -0.46 -0.55 8.47 7.88 2kmgA20 GLN 103 HA 0.14 0.10 0.56 -0.75 4.36 4.40 2kmgA20 GLN 103 HB2 0.49 0.06 0.09 -0.04 2.15 2.76 2kmgA20 GLN 103 HB3 0.31 0.11 0.18 -0.04 2.02 2.58 2kmgA20 GLN 103 HG2 0.15 -0.04 -0.19 -0.04 2.40 2.28 2kmgA20 GLN 103 HG3 0.21 -0.01 0.02 -0.04 2.39 2.57 2kmgA20 GLN 103 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.89 2kmgA20 GLN 103 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.66 2kmgA20 LEU 104 H 0.12 0.56 0.05 -0.55 8.37 8.55 2kmgA20 LEU 104 HA 0.06 0.03 0.42 -0.75 4.35 4.11 2kmgA20 LEU 104 HB2 0.08 0.10 0.19 -0.04 1.64 1.96 2kmgA20 LEU 104 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 2kmgA20 LEU 104 HG 0.14 0.09 0.08 -0.04 1.64 1.92 2kmgA20 LEU 104 HD13 0.18 -0.02 -0.06 -0.04 0.93 1.00 2kmgA20 LEU 104 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2kmgA20 ALA 105 H 0.02 0.54 -0.16 -0.55 8.40 8.26 2kmgA20 ALA 105 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 2kmgA20 ALA 105 HB3 -0.03 0.07 0.06 -0.04 1.41 1.47 2kmgA20 ALA 106 H 0.01 0.27 -0.53 -0.55 8.40 7.61 2kmgA20 ALA 106 HA -0.00 0.13 0.71 -0.75 4.34 4.42 2kmgA20 ALA 106 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 2kmgA20 GLU 107 H 0.03 0.24 -0.32 -0.55 8.60 8.00 2kmgA20 GLU 107 HA 0.03 0.11 0.69 -0.75 4.29 4.36 2kmgA20 GLU 107 HB2 0.06 0.10 0.03 -0.04 2.09 2.23 2kmgA20 GLU 107 HB3 0.04 -0.01 0.18 -0.04 1.99 2.15 2kmgA20 GLU 107 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 2kmgA20 GLU 107 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 2kmgA20 ILE 108 H 0.01 0.49 -0.03 -0.55 8.25 8.17 2kmgA20 ILE 108 HA 0.00 0.04 0.41 -0.75 4.18 3.87 2kmgA20 ILE 108 HB -0.01 -0.12 0.09 -0.04 1.89 1.80 2kmgA20 ILE 108 HG12 -0.01 0.21 0.01 -0.04 1.49 1.65 2kmgA20 ILE 108 HG13 -0.01 0.12 -0.34 -0.04 1.21 0.93 2kmgA20 ILE 108 HG23 -0.01 0.04 0.02 -0.04 0.93 0.93 2kmgA20 ILE 108 HD13 -0.03 -0.08 -0.20 -0.04 0.88 0.54 2kmgA20 ALA 109 H 0.00 0.13 -0.94 -0.55 8.40 7.05 2kmgA20 ALA 109 HA -0.00 0.09 0.24 -0.75 4.34 3.92 2kmgA20 ALA 109 HB3 -0.00 0.03 0.03 -0.04 1.41 1.44 2kmgA20 ASP 110 H -0.01 0.58 0.29 -0.55 8.40 8.72 2kmgA20 ASP 110 HA -0.01 -0.00 0.40 -0.75 4.63 4.26 2kmgA20 ASP 110 HB2 -0.01 -0.15 0.10 -0.04 2.71 2.61 2kmgA20 ASP 110 HB3 -0.01 0.10 0.18 -0.04 2.70 2.93 2kmgA20 THR 111 H -0.01 0.15 0.19 -0.55 8.28 8.06 2kmgA20 THR 111 HA -0.02 0.23 0.64 -0.75 4.39 4.48 2kmgA20 THR 111 HB -0.02 0.02 0.16 -0.04 4.32 4.44 2kmgA20 THR 111 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 2kmgA20 ASP 112 H -0.02 0.04 -0.43 -0.55 8.40 7.44 2kmgA20 ASP 112 HA -0.02 0.17 0.50 -0.75 4.63 4.52 2kmgA20 ASP 112 HB2 -0.02 -0.06 0.10 -0.04 2.71 2.70 2kmgA20 ASP 112 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2kmgA20 ALA 113 H -0.02 0.18 -0.05 -0.55 8.40 7.96 2kmgA20 ALA 113 HA -0.03 0.21 0.85 -0.75 4.34 4.62 2kmgA20 ALA 113 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2kmgA20 ALA 114 H -0.02 0.11 -0.50 -0.55 8.40 7.44 2kmgA20 ALA 114 HA -0.03 0.11 0.47 -0.75 4.34 4.14 2kmgA20 ALA 114 HB3 -0.02 0.13 0.11 -0.04 1.41 1.59 2kmgA20 ASP 115 H -0.03 -0.00 -0.77 -0.55 8.40 7.05 2kmgA20 ASP 115 HA -0.04 0.23 0.84 -0.75 4.63 4.91 2kmgA20 ASP 115 HB2 -0.03 0.07 -0.04 -0.04 2.71 2.66 2kmgA20 ASP 115 HB3 -0.04 -0.00 0.07 -0.04 2.70 2.69 2kmgA20 ALA 116 H -0.04 0.16 -0.16 -0.55 8.40 7.82 2kmgA20 ALA 116 HA -0.03 0.19 0.69 -0.75 4.34 4.44 2kmgA20 ALA 116 HB3 -0.03 0.04 0.15 -0.04 1.41 1.53 2kmgA20 LEU 117 H -0.05 0.37 0.13 -0.55 8.37 8.28 2kmgA20 LEU 117 HA -0.04 0.14 0.46 -0.75 4.35 4.14 2kmgA20 LEU 117 HB2 -0.15 0.03 0.14 -0.04 1.64 1.61 2kmgA20 LEU 117 HB3 -0.11 0.03 0.15 -0.04 1.64 1.67 2kmgA20 LEU 117 HG -0.07 0.01 -0.08 -0.04 1.64 1.46 2kmgA20 LEU 117 HD13 -0.04 0.06 -0.03 -0.04 0.93 0.88 2kmgA20 LEU 117 HD23 0.00 0.00 -0.31 -0.04 0.89 0.54 2kmgA20 ILE 118 H -0.03 0.04 -0.95 -0.55 8.25 6.76 2kmgA20 ILE 118 HA 0.03 0.06 0.31 -0.75 4.18 3.82 2kmgA20 ILE 118 HB -0.03 0.16 -0.15 -0.04 1.89 1.83 2kmgA20 ILE 118 HG12 -0.04 0.00 -0.10 -0.04 1.49 1.31 2kmgA20 ILE 118 HG13 -0.05 0.08 0.08 -0.04 1.21 1.29 2kmgA20 ILE 118 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.79 2kmgA20 ILE 118 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 2kmgA20 ASP 119 H -0.06 0.48 -0.43 -0.55 8.40 7.84 2kmgA20 ASP 119 HA -0.36 0.02 0.33 -0.75 4.63 3.86 2kmgA20 ASP 119 HB2 -0.06 0.35 0.20 -0.04 2.71 3.15 2kmgA20 ASP 119 HB3 -0.27 0.00 -0.07 -0.04 2.70 2.32 2kmgA20 ARG 120 H 0.01 0.31 -0.31 -0.55 8.46 7.92 2kmgA20 ARG 120 HA 0.43 -0.02 0.35 -0.75 4.34 4.35 2kmgA20 ARG 120 HB2 0.20 0.16 0.17 -0.04 1.90 2.39 2kmgA20 ARG 120 HB3 0.33 0.04 0.09 -0.04 1.80 2.21 2kmgA20 ARG 120 HG2 0.34 0.04 0.15 -0.04 1.67 2.16 2kmgA20 ARG 120 HG3 0.40 0.07 0.21 -0.04 1.67 2.31 2kmgA20 ARG 120 HD2 0.17 -0.18 0.05 -0.04 3.22 3.21 2kmgA20 ARG 120 HD3 0.07 0.01 0.17 -0.04 3.22 3.43 2kmgA20 TYR 121 H 0.15 0.32 -0.31 -0.55 8.29 7.89 2kmgA20 TYR 121 HA -0.00 -0.01 0.40 -0.75 4.56 4.19 2kmgA20 TYR 121 HB2 -0.04 -0.03 0.09 -0.04 3.06 3.04 2kmgA20 TYR 121 HB3 -0.06 0.19 0.14 -0.04 2.98 3.20 2kmgA20 TYR 121 HD2 -0.26 -0.00 -0.22 -0.04 7.15 6.63 2kmgA20 TYR 121 HE2 -0.29 0.03 -0.11 -0.04 6.85 6.43 2kmgA20 HIS 122 H 0.19 0.48 -0.13 -0.55 8.41 8.41 2kmgA20 HIS 122 HA 0.08 0.03 0.36 -0.75 4.63 4.34 2kmgA20 HIS 122 HB2 -0.28 0.15 0.09 -0.04 3.26 3.18 2kmgA20 HIS 122 HB3 -0.05 -0.03 -0.01 -0.04 3.20 3.06 2kmgA20 HIS 122 HD2 -0.07 0.22 -0.08 -0.04 6.97 7.00 2kmgA20 HIS 122 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 2kmgA20 PHE 123 H -0.08 0.44 -0.43 -0.55 8.34 7.71 2kmgA20 PHE 123 HA 0.08 0.06 0.39 -0.75 4.62 4.38 2kmgA20 PHE 123 HB2 0.12 0.17 0.14 -0.04 3.15 3.55 2kmgA20 PHE 123 HB3 0.10 -0.33 -0.14 -0.04 3.06 2.65 2kmgA20 PHE 123 HD2 0.12 -0.06 -0.29 -0.04 7.28 7.01 2kmgA20 PHE 123 HE2 0.07 -0.02 -0.12 -0.04 7.38 7.27 2kmgA20 PHE 123 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.25 2kmgA20 LEU 124 H 0.16 0.77 0.01 -0.55 8.37 8.77 2kmgA20 LEU 124 HA 0.02 -0.11 0.35 -0.75 4.35 3.86 2kmgA20 LEU 124 HB2 0.06 -0.01 -0.05 -0.04 1.64 1.60 2kmgA20 LEU 124 HB3 -0.09 0.17 0.08 -0.04 1.64 1.76 2kmgA20 LEU 124 HG -0.18 0.03 -0.31 -0.04 1.64 1.14 2kmgA20 LEU 124 HD13 -0.39 -0.05 -0.05 -0.04 0.93 0.40 2kmgA20 LEU 124 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2kmgA20 ARG 125 H -0.13 0.69 -0.21 -0.55 8.46 8.25 2kmgA20 ARG 125 HA -0.18 -0.04 0.28 -0.75 4.34 3.65 2kmgA20 ARG 125 HB2 -0.23 0.16 0.06 -0.04 1.90 1.85 2kmgA20 ARG 125 HB3 -0.04 0.18 -0.01 -0.04 1.80 1.88 2kmgA20 ARG 125 HG2 -0.05 -0.00 -0.07 -0.04 1.67 1.51 2kmgA20 ARG 125 HG3 -0.06 -0.01 -0.18 -0.04 1.67 1.38 2kmgA20 ARG 125 HD2 -0.13 -0.08 -0.00 -0.04 3.22 2.96 2kmgA20 ARG 125 HD3 -0.17 0.01 -0.04 -0.04 3.22 2.98 2kmgA20 GLY 126 H 0.03 0.39 -0.76 -0.55 8.43 7.55 2kmgA20 GLY 126 HA2 -0.03 0.06 0.30 -0.51 4.01 3.82 2kmgA20 GLY 126 HA3 0.02 0.05 0.23 -0.51 4.01 3.81 2kmgA20 PHE 127 H 0.05 0.52 -0.15 -0.55 8.34 8.21 2kmgA20 PHE 127 HA -0.16 0.05 0.39 -0.75 4.62 4.15 2kmgA20 PHE 127 HB2 -0.24 -0.06 0.08 -0.04 3.15 2.89 2kmgA20 PHE 127 HB3 -0.28 0.07 0.02 -0.04 3.06 2.82 2kmgA20 PHE 127 HD2 -0.18 0.01 -0.15 -0.04 7.28 6.92 2kmgA20 PHE 127 HE2 -0.08 -0.05 -0.06 -0.04 7.38 7.15 2kmgA20 PHE 127 HZ -0.06 -0.04 -0.05 -0.04 7.32 7.12 2kmgA20 ALA 128 H -0.08 0.37 -0.34 -0.55 8.40 7.80 2kmgA20 ALA 128 HA -0.65 -0.06 0.59 -0.75 4.34 3.48 2kmgA20 ALA 128 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 2kmgA20 ALA 129 H -0.38 0.32 -1.13 -0.55 8.40 6.66 2kmgA20 ALA 129 HA -0.17 0.14 0.83 -0.75 4.34 4.38 2kmgA20 ALA 129 HB3 -0.09 0.05 0.08 -0.04 1.41 1.41 2kmgA20 GLY 130 H -0.58 0.00 -0.01 -0.55 8.43 7.30 2kmgA20 GLY 130 HA2 -0.06 0.16 0.46 -0.51 4.01 4.07 2kmgA20 GLY 130 HA3 -0.16 0.05 0.28 -0.51 4.01 3.67 2kmgA20 HIS 131 H -0.46 -0.06 0.12 -0.55 8.41 7.46 2kmgA20 HIS 131 HA -0.27 0.13 0.48 -0.75 4.63 4.21 2kmgA20 HIS 131 HB2 -0.03 -0.28 -0.05 -0.04 3.26 2.86 2kmgA20 HIS 131 HB3 -0.13 0.12 0.12 -0.04 3.20 3.26 2kmgA20 HIS 131 HD2 0.04 0.00 0.03 -0.04 6.97 6.99 2kmgA20 HIS 131 HE1 -0.04 0.11 -0.11 -0.04 7.75 7.66 2kmgA20 PRO 132 HA -0.01 0.22 0.55 -0.51 4.44 4.69 2kmgA20 PRO 132 HB2 0.00 0.03 0.07 -0.04 2.28 2.35 2kmgA20 PRO 132 HB3 -0.01 0.08 0.17 -0.04 2.02 2.22 2kmgA20 PRO 132 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 2kmgA20 PRO 132 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2kmgA20 PRO 132 HD2 -0.00 0.01 0.26 -0.04 3.68 3.90 2kmgA20 PRO 132 HD3 -0.09 0.26 0.26 -0.04 3.65 4.05 2kmgA20 GLU 133 H 0.02 0.10 -0.25 -0.55 8.60 7.93 2kmgA20 GLU 133 HA -0.01 0.28 0.84 -0.75 4.29 4.66 2kmgA20 GLU 133 HB2 0.05 -0.03 0.07 -0.04 2.09 2.14 2kmgA20 GLU 133 HB3 0.03 -0.04 0.16 -0.04 1.99 2.10 2kmgA20 GLU 133 HG2 0.03 0.06 -0.10 -0.04 2.34 2.29 2kmgA20 GLU 133 HG3 0.05 -0.06 0.04 -0.04 2.34 2.33 2kmgA20 ALA 134 H -0.16 0.36 -0.60 -0.55 8.40 7.46 2kmgA20 ALA 134 HA -1.62 -0.00 0.32 -0.75 4.34 2.29 2kmgA20 ALA 134 HB3 -0.26 0.08 0.00 -0.04 1.41 1.20 2kmgA20 ALA 135 H -0.05 0.12 -0.48 -0.55 8.40 7.45 2kmgA20 ALA 135 HA 0.37 0.07 0.30 -0.75 4.34 4.33 2kmgA20 ALA 135 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 2kmgA20 ALA 136 H -0.01 0.33 -0.12 -0.55 8.40 8.05 2kmgA20 ALA 136 HA -0.08 0.10 0.42 -0.75 4.34 4.03 2kmgA20 ALA 136 HB3 0.13 -0.01 0.03 -0.04 1.41 1.52 2kmgA20 ILE 137 H -0.05 0.30 -0.13 -0.55 8.25 7.83 2kmgA20 ILE 137 HA 0.07 0.07 0.40 -0.75 4.18 3.97 2kmgA20 ILE 137 HB -0.05 -0.00 0.10 -0.04 1.89 1.90 2kmgA20 ILE 137 HG12 0.15 0.28 0.09 -0.04 1.49 1.97 2kmgA20 ILE 137 HG13 0.08 -0.07 -0.04 -0.04 1.21 1.14 2kmgA20 ILE 137 HG23 0.25 -0.00 -0.14 -0.04 0.93 0.99 2kmgA20 ILE 137 HD13 0.27 -0.08 -0.04 -0.04 0.88 0.99 2kmgA20 TYR 138 H 0.05 0.75 0.05 -0.55 8.29 8.60 2kmgA20 TYR 138 HA 0.02 0.05 0.38 -0.75 4.56 4.26 2kmgA20 TYR 138 HB2 -0.01 0.01 0.05 -0.04 3.06 3.07 2kmgA20 TYR 138 HB3 -0.07 0.01 0.10 -0.04 2.98 2.98 2kmgA20 TYR 138 HD2 -0.10 0.10 -0.19 -0.04 7.15 6.92 2kmgA20 TYR 138 HE2 -0.08 -0.06 -0.01 -0.04 6.85 6.65 2kmgA20 ARG 139 H -0.98 0.34 -0.23 -0.55 8.46 7.04 2kmgA20 ARG 139 HA -0.65 0.09 0.45 -0.75 4.34 3.48 2kmgA20 ARG 139 HB2 -0.76 -0.00 0.06 -0.04 1.90 1.15 2kmgA20 ARG 139 HB3 -1.18 -0.03 0.10 -0.04 1.80 0.65 2kmgA20 ARG 139 HG2 -0.81 0.15 0.22 -0.04 1.67 1.19 2kmgA20 ARG 139 HG3 -1.99 -0.01 -0.15 -0.04 1.67 -0.52 2kmgA20 ARG 139 HD2 -0.75 -0.04 -0.05 -0.04 3.22 2.33 2kmgA20 ARG 139 HD3 -0.47 -0.03 -0.01 -0.04 3.22 2.67 2kmgA20 ALA 140 H -0.34 0.23 -0.46 -0.55 8.40 7.29 2kmgA20 ALA 140 HA 0.10 0.07 0.53 -0.75 4.34 4.28 2kmgA20 ALA 140 HB3 0.21 0.01 0.10 -0.04 1.41 1.69 2kmgA20 ILE 141 H 0.02 0.42 -0.13 -0.55 8.25 8.01 2kmgA20 ILE 141 HA 0.45 0.07 0.61 -0.75 4.18 4.55 2kmgA20 ILE 141 HB 0.04 -0.06 0.06 -0.04 1.89 1.89 2kmgA20 ILE 141 HG12 0.09 -0.12 -0.05 -0.04 1.49 1.37 2kmgA20 ILE 141 HG13 0.06 0.15 0.24 -0.04 1.21 1.62 2kmgA20 ILE 141 HG23 0.22 -0.00 -0.00 -0.04 0.93 1.10 2kmgA20 ILE 141 HD13 0.06 -0.02 -0.24 -0.04 0.88 0.64 2kmgA20 ASP 142 H -0.02 0.23 -0.46 -0.55 8.40 7.60 2kmgA20 ASP 142 HA 0.04 0.06 0.32 -0.75 4.63 4.29 2kmgA20 ASP 142 HB2 0.04 0.07 0.05 -0.04 2.71 2.83 2kmgA20 ASP 142 HB3 -0.09 0.05 0.10 -0.04 2.70 2.72