============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 3 1.040 -5.197 -0.759 -1.364 -99.200 -91.000 TRP6 3 1.020 -7.482 -0.430 -1.862 -99.200 -91.000 TYR 10 0.840 -7.739 -4.857 -13.028 -99.200 -91.000 HIS 12 0.900 -6.197 -10.780 -21.692 -99.200 -91.000 TYR 19 0.840 2.368 -7.218 -13.772 -99.200 -91.000 TYR 24 0.840 15.129 -4.861 -3.027 -99.200 -91.000 TYR 30 0.840 9.996 -9.984 -11.618 -99.200 -91.000 PHE 37 1.000 1.701 -16.251 -19.418 -99.200 -91.000 TYR 43 0.840 10.518 -11.492 -21.418 -99.200 -91.000 TYR 44 0.840 10.957 -19.026 -20.561 -99.200 -91.000 PHE 47 1.000 14.715 -7.445 -19.492 -99.200 -91.000 TYR 49 0.840 14.370 -12.436 -14.417 -99.200 -91.000 PHE 53 1.000 14.421 -16.178 -11.138 -99.200 -91.000 PHE 69 1.000 5.424 -12.609 -6.256 -99.200 -91.000 TYR 76 0.840 -8.723 -25.197 -11.770 -99.200 -91.000 TRP 82 1.040 6.516 -24.612 -13.844 -99.200 -91.000 TRP6 82 1.020 7.169 -24.928 -16.089 -99.200 -91.000 HIS 83 0.900 5.998 -20.499 -17.402 -99.200 -91.000 PHE 84 1.000 2.076 -14.852 -13.432 -99.200 -91.000 PHE 87 1.000 10.182 -15.436 -13.717 -99.200 -91.000 TYR 89 0.840 8.087 -22.069 -2.329 -99.200 -91.000 HIS 94 0.900 24.983 -24.268 -5.676 -99.200 -91.000 HIS 106 0.900 27.567 -20.736 -14.106 -99.200 -91.000 HIS 107 0.900 34.140 -16.843 -10.304 -99.200 -91.000 HIS 108 0.900 26.001 -16.811 -6.676 -99.200 -91.000 HIS 109 0.900 30.720 -10.538 -4.574 -99.200 -91.000 HIS 110 0.900 29.785 -11.588 -14.996 -99.200 -91.000 HIS 111 0.900 28.544 -4.748 -9.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA20 MET 1 HA -0.31 -0.01 0.09 -0.75 4.52 3.53 2k2bA20 MET 1 HB2 -0.05 -0.03 0.13 -0.04 2.15 2.16 2k2bA20 MET 1 HB3 -0.05 0.02 0.06 -0.04 2.03 2.02 2k2bA20 MET 1 HG2 0.00 0.03 -0.01 -0.04 2.63 2.61 2k2bA20 MET 1 HG3 0.04 -0.05 -0.13 -0.04 2.56 2.38 2k2bA20 MET 1 HE3 0.06 0.00 -0.01 -0.04 2.10 2.11 2k2bA20 SER 2 H -0.12 0.28 0.04 -0.55 8.46 8.11 2k2bA20 SER 2 HA 0.01 0.09 0.45 -0.75 4.49 4.29 2k2bA20 SER 2 HB2 -0.03 -0.01 0.19 -0.04 3.95 4.05 2k2bA20 SER 2 HB3 0.02 -0.06 0.07 -0.04 3.93 3.92 2k2bA20 TRP 3 H 0.11 0.50 0.35 -0.55 7.97 8.39 2k2bA20 TRP 3 HA 0.01 0.06 0.37 -0.75 4.62 4.30 2k2bA20 TRP 3 HB2 0.00 0.01 0.08 -0.04 3.23 3.28 2k2bA20 TRP 3 HB3 0.01 -0.02 0.06 -0.04 3.23 3.23 2k2bA20 TRP 3 HD1 0.01 0.02 0.14 -0.04 7.22 7.35 2k2bA20 TRP 3 HE1 0.01 0.00 0.04 -0.04 10.20 10.22 2k2bA20 TRP 3 HE3 0.02 -0.06 0.01 -0.04 7.59 7.52 2k2bA20 TRP 3 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 2k2bA20 TRP 3 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.10 2k2bA20 TRP 3 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 2k2bA20 MET 4 H 0.14 0.13 -0.45 -0.55 8.47 7.74 2k2bA20 MET 4 HA 0.05 -0.07 0.40 -0.75 4.52 4.14 2k2bA20 MET 4 HB2 0.04 0.02 -0.01 -0.04 2.15 2.15 2k2bA20 MET 4 HB3 0.01 0.06 0.03 -0.04 2.03 2.09 2k2bA20 MET 4 HG2 0.02 0.41 0.10 -0.04 2.63 3.12 2k2bA20 MET 4 HG3 0.05 -0.12 -0.09 -0.04 2.56 2.35 2k2bA20 MET 4 HE3 0.08 0.02 -0.01 -0.04 2.10 2.15 2k2bA20 GLN 5 H 0.02 0.28 -0.16 -0.55 8.47 8.07 2k2bA20 GLN 5 HA 0.02 0.02 0.35 -0.75 4.36 3.99 2k2bA20 GLN 5 HB2 0.02 -0.03 -0.02 -0.04 2.15 2.07 2k2bA20 GLN 5 HB3 0.04 0.04 -0.04 -0.04 2.02 2.02 2k2bA20 GLN 5 HG2 -0.02 0.20 0.15 -0.04 2.40 2.68 2k2bA20 GLN 5 HG3 -0.04 0.00 -0.11 -0.04 2.39 2.20 2k2bA20 GLN 5 HE21 0.01 0.04 0.04 -0.04 6.97 7.02 2k2bA20 GLN 5 HE22 0.00 0.00 0.04 -0.04 7.69 7.70 2k2bA20 ASN 6 H -0.00 0.32 -0.30 -0.55 8.53 8.00 2k2bA20 ASN 6 HA 0.01 0.05 0.38 -0.75 4.76 4.44 2k2bA20 ASN 6 HB2 0.20 0.15 0.13 -0.04 2.88 3.31 2k2bA20 ASN 6 HB3 0.15 -0.00 -0.01 -0.04 2.79 2.88 2k2bA20 ASN 6 HD21 -0.22 0.00 -0.04 -0.04 7.03 6.73 2k2bA20 ASN 6 HD22 -0.70 0.00 -0.12 -0.04 7.74 6.88 2k2bA20 LEU 7 H 0.03 0.46 -0.23 -0.55 8.37 8.08 2k2bA20 LEU 7 HA -0.19 0.11 0.59 -0.75 4.35 4.11 2k2bA20 LEU 7 HB2 -0.07 0.07 0.19 -0.04 1.64 1.79 2k2bA20 LEU 7 HB3 -0.26 -0.07 -0.01 -0.04 1.64 1.26 2k2bA20 LEU 7 HG 0.16 0.04 0.02 -0.04 1.64 1.82 2k2bA20 LEU 7 HD13 0.18 0.04 -0.03 -0.04 0.93 1.07 2k2bA20 LEU 7 HD23 0.02 -0.04 0.04 -0.04 0.89 0.87 2k2bA20 LYS 8 H -0.11 0.54 -0.01 -0.55 8.42 8.29 2k2bA20 LYS 8 HA -0.15 -0.04 0.27 -0.75 4.32 3.64 2k2bA20 LYS 8 HB2 -0.00 0.07 0.06 -0.04 1.87 1.95 2k2bA20 LYS 8 HB3 0.01 0.09 0.04 -0.04 1.79 1.89 2k2bA20 LYS 8 HG2 0.14 -0.04 0.01 -0.04 1.46 1.54 2k2bA20 LYS 8 HG3 0.14 -0.06 -0.05 -0.04 1.46 1.45 2k2bA20 LYS 8 HD2 0.05 0.03 -0.23 -0.04 1.69 1.50 2k2bA20 LYS 8 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 2k2bA20 LYS 8 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2k2bA20 LYS 8 HE3 0.28 -0.01 -0.01 -0.04 2.99 3.20 2k2bA20 ASN 9 H -0.09 0.37 -0.62 -0.55 8.53 7.64 2k2bA20 ASN 9 HA 0.01 0.04 0.25 -0.75 4.76 4.31 2k2bA20 ASN 9 HB2 0.10 0.13 -0.00 -0.04 2.88 3.06 2k2bA20 ASN 9 HB3 0.07 -0.05 0.08 -0.04 2.79 2.85 2k2bA20 ASN 9 HD21 0.01 -0.14 -0.07 -0.04 7.03 6.79 2k2bA20 ASN 9 HD22 0.06 0.05 0.07 -0.04 7.74 7.88 2k2bA20 TYR 10 H -0.40 0.44 -0.62 -0.55 8.29 7.17 2k2bA20 TYR 10 HA 0.03 0.19 0.79 -0.75 4.56 4.81 2k2bA20 TYR 10 HB2 0.03 -0.05 0.17 -0.04 3.06 3.17 2k2bA20 TYR 10 HB3 0.02 0.01 -0.07 -0.04 2.98 2.90 2k2bA20 TYR 10 HD2 0.02 -0.03 -0.03 -0.04 7.15 7.07 2k2bA20 TYR 10 HE2 0.02 -0.04 0.01 -0.04 6.85 6.79 2k2bA20 GLN 11 H -0.01 0.57 -0.07 -0.55 8.47 8.41 2k2bA20 GLN 11 HA 0.03 0.00 0.39 -0.75 4.36 4.03 2k2bA20 GLN 11 HB2 0.13 0.05 0.21 -0.04 2.15 2.49 2k2bA20 GLN 11 HB3 0.22 -0.02 0.09 -0.04 2.02 2.27 2k2bA20 GLN 11 HG2 -0.10 0.14 0.16 -0.04 2.40 2.55 2k2bA20 GLN 11 HG3 0.12 -0.08 0.04 -0.04 2.39 2.43 2k2bA20 GLN 11 HE21 -0.39 -0.13 -0.24 -0.04 6.97 6.17 2k2bA20 GLN 11 HE22 -0.36 0.02 -0.52 -0.04 7.69 6.78 2k2bA20 HIS 12 H 0.20 0.53 0.18 -0.55 8.41 8.77 2k2bA20 HIS 12 HA 0.06 0.11 0.68 -0.75 4.63 4.72 2k2bA20 HIS 12 HB2 0.04 0.01 -0.08 -0.04 3.26 3.19 2k2bA20 HIS 12 HB3 0.06 0.04 0.14 -0.04 3.20 3.40 2k2bA20 HIS 12 HD2 0.02 0.00 0.00 -0.04 6.97 6.95 2k2bA20 HIS 12 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 2k2bA20 LEU 13 H -0.07 0.19 0.01 -0.55 8.37 7.96 2k2bA20 LEU 13 HA -0.00 0.13 0.40 -0.75 4.35 4.12 2k2bA20 LEU 13 HB2 -0.20 -0.01 0.03 -0.04 1.64 1.41 2k2bA20 LEU 13 HB3 -0.09 0.15 0.29 -0.04 1.64 1.95 2k2bA20 LEU 13 HG -0.00 -0.04 0.01 -0.04 1.64 1.56 2k2bA20 LEU 13 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2k2bA20 LEU 13 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2k2bA20 ARG 14 H 0.09 0.21 0.05 -0.55 8.46 8.26 2k2bA20 ARG 14 HA 0.03 0.09 0.61 -0.75 4.34 4.31 2k2bA20 ARG 14 HB2 0.10 0.25 -0.34 -0.04 1.90 1.87 2k2bA20 ARG 14 HB3 0.01 -0.09 -0.12 -0.04 1.80 1.57 2k2bA20 ARG 14 HG2 0.13 0.07 -0.11 -0.04 1.67 1.73 2k2bA20 ARG 14 HG3 -0.08 -0.11 -0.21 -0.04 1.67 1.23 2k2bA20 ARG 14 HD2 0.09 -0.06 -0.00 -0.04 3.22 3.21 2k2bA20 ARG 14 HD3 0.03 -0.12 0.09 -0.04 3.22 3.18 2k2bA20 ASP 15 H -0.03 0.14 0.01 -0.55 8.40 7.98 2k2bA20 ASP 15 HA -0.28 0.15 0.83 -0.75 4.63 4.57 2k2bA20 ASP 15 HB2 0.14 -0.06 0.12 -0.04 2.71 2.87 2k2bA20 ASP 15 HB3 0.22 0.16 -0.14 -0.04 2.70 2.90 2k2bA20 PRO 16 HA -0.03 0.24 0.74 -0.51 4.44 4.88 2k2bA20 PRO 16 HB2 -0.04 -0.06 0.23 -0.04 2.28 2.37 2k2bA20 PRO 16 HB3 -0.02 0.11 0.07 -0.04 2.02 2.14 2k2bA20 PRO 16 HG2 -0.12 -0.07 0.06 -0.04 2.03 1.86 2k2bA20 PRO 16 HG3 -0.03 0.14 0.01 -0.04 2.03 2.12 2k2bA20 PRO 16 HD2 -0.40 0.07 -0.10 -0.04 3.68 3.21 2k2bA20 PRO 16 HD3 -0.17 0.06 -0.13 -0.04 3.65 3.37 2k2bA20 SER 17 H -0.07 0.17 0.11 -0.55 8.46 8.13 2k2bA20 SER 17 HA -0.02 0.12 0.11 -0.75 4.49 3.95 2k2bA20 SER 17 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 2k2bA20 SER 17 HB3 0.01 0.06 -0.06 -0.04 3.93 3.90 2k2bA20 GLU 18 H -0.08 0.11 0.03 -0.55 8.60 8.10 2k2bA20 GLU 18 HA -0.00 0.10 0.31 -0.75 4.29 3.94 2k2bA20 GLU 18 HB2 0.02 0.09 -0.03 -0.04 2.09 2.14 2k2bA20 GLU 18 HB3 -0.04 0.18 0.18 -0.04 1.99 2.26 2k2bA20 GLU 18 HG2 -0.08 0.06 -0.15 -0.04 2.34 2.13 2k2bA20 GLU 18 HG3 -0.16 0.07 -0.06 -0.04 2.34 2.15 2k2bA20 TYR 19 H -0.07 0.09 -0.44 -0.55 8.29 7.32 2k2bA20 TYR 19 HA -0.05 0.06 0.38 -0.75 4.56 4.20 2k2bA20 TYR 19 HB2 -0.01 0.10 -0.05 -0.04 3.06 3.06 2k2bA20 TYR 19 HB3 -0.00 -0.03 -0.24 -0.04 2.98 2.67 2k2bA20 TYR 19 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.02 2k2bA20 TYR 19 HE2 0.06 0.04 0.01 -0.04 6.85 6.91 2k2bA20 MET 20 H 0.07 0.41 -0.06 -0.55 8.47 8.34 2k2bA20 MET 20 HA 0.01 -0.01 0.47 -0.75 4.52 4.23 2k2bA20 MET 20 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.16 2k2bA20 MET 20 HB3 0.02 0.02 0.08 -0.04 2.03 2.11 2k2bA20 MET 20 HG2 0.00 0.10 0.13 -0.04 2.63 2.82 2k2bA20 MET 20 HG3 -0.00 0.03 -0.20 -0.04 2.56 2.35 2k2bA20 MET 20 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2k2bA20 SER 21 H 0.01 0.29 -0.63 -0.55 8.46 7.59 2k2bA20 SER 21 HA -0.01 0.15 0.77 -0.75 4.49 4.64 2k2bA20 SER 21 HB2 0.01 -0.06 -0.05 -0.04 3.95 3.81 2k2bA20 SER 21 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.91 2k2bA20 GLN 22 H -0.05 0.20 -0.18 -0.55 8.47 7.89 2k2bA20 GLN 22 HA -0.37 -0.07 0.59 -0.75 4.36 3.76 2k2bA20 GLN 22 HB2 -0.13 0.19 0.07 -0.04 2.15 2.25 2k2bA20 GLN 22 HB3 -0.09 0.04 0.26 -0.04 2.02 2.19 2k2bA20 GLN 22 HG2 -0.23 -0.07 -0.19 -0.04 2.40 1.86 2k2bA20 GLN 22 HG3 -1.26 -0.08 -0.04 -0.04 2.39 0.97 2k2bA20 GLN 22 HE21 0.15 0.01 -0.06 -0.04 6.97 7.03 2k2bA20 GLN 22 HE22 -0.09 -0.00 -0.09 -0.04 7.69 7.47 2k2bA20 VAL 23 H -0.19 0.42 -0.00 -0.55 8.24 7.91 2k2bA20 VAL 23 HA -0.28 0.06 0.97 -0.75 4.13 4.12 2k2bA20 VAL 23 HB -1.70 0.01 -0.01 -0.04 2.12 0.38 2k2bA20 VAL 23 HG13 -0.20 0.08 -0.19 -0.04 0.97 0.62 2k2bA20 VAL 23 HG23 -0.36 -0.02 -0.08 -0.04 0.95 0.46 2k2bA20 TYR 24 H 0.04 -0.01 0.19 -0.55 8.29 7.96 2k2bA20 TYR 24 HA -0.05 0.25 0.71 -0.75 4.56 4.72 2k2bA20 TYR 24 HB2 -0.01 0.11 0.24 -0.04 3.06 3.36 2k2bA20 TYR 24 HB3 -0.01 -0.19 0.21 -0.04 2.98 2.95 2k2bA20 TYR 24 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 2k2bA20 TYR 24 HE2 -0.00 0.05 0.03 -0.04 6.85 6.89 2k2bA20 GLY 25 H 0.02 -0.13 -0.08 -0.55 8.43 7.70 2k2bA20 GLY 25 HA2 -0.07 0.09 0.35 -0.51 4.01 3.86 2k2bA20 GLY 25 HA3 0.01 0.14 0.19 -0.51 4.01 3.84 2k2bA20 ASP 26 H -0.03 0.36 0.02 -0.55 8.40 8.20 2k2bA20 ASP 26 HA -0.07 0.32 0.93 -0.75 4.63 5.06 2k2bA20 ASP 26 HB2 0.02 0.04 0.27 -0.04 2.71 3.00 2k2bA20 ASP 26 HB3 0.00 -0.17 0.10 -0.04 2.70 2.59 2k2bA20 PRO 27 HA -0.05 0.12 0.38 -0.51 4.44 4.38 2k2bA20 PRO 27 HB2 -0.02 -0.04 0.06 -0.04 2.28 2.24 2k2bA20 PRO 27 HB3 -0.03 0.10 0.20 -0.04 2.02 2.25 2k2bA20 PRO 27 HG2 -0.06 0.03 0.09 -0.04 2.03 2.05 2k2bA20 PRO 27 HG3 -0.08 0.26 0.07 -0.04 2.03 2.23 2k2bA20 PRO 27 HD2 -0.07 0.05 0.19 -0.04 3.68 3.81 2k2bA20 PRO 27 HD3 -0.12 0.38 -0.25 -0.04 3.65 3.62 2k2bA20 LEU 28 H -0.00 0.17 -0.25 -0.55 8.37 7.74 2k2bA20 LEU 28 HA 0.02 0.11 0.40 -0.75 4.35 4.13 2k2bA20 LEU 28 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 2k2bA20 LEU 28 HB3 0.02 0.01 0.00 -0.04 1.64 1.63 2k2bA20 LEU 28 HG 0.04 -0.02 -0.07 -0.04 1.64 1.54 2k2bA20 LEU 28 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 2k2bA20 LEU 28 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2k2bA20 ALA 29 H 0.05 0.20 -0.40 -0.55 8.40 7.70 2k2bA20 ALA 29 HA 0.06 0.06 0.40 -0.75 4.34 4.12 2k2bA20 ALA 29 HB3 0.17 0.04 0.10 -0.04 1.41 1.68 2k2bA20 TYR 30 H 0.30 0.39 0.01 -0.55 8.29 8.43 2k2bA20 TYR 30 HA -0.33 -0.02 0.31 -0.75 4.56 3.76 2k2bA20 TYR 30 HB2 -0.12 0.12 0.05 -0.04 3.06 3.08 2k2bA20 TYR 30 HB3 -0.32 0.01 -0.01 -0.04 2.98 2.62 2k2bA20 TYR 30 HD2 -0.11 0.01 -0.01 -0.04 7.15 7.00 2k2bA20 TYR 30 HE2 0.27 0.00 -0.04 -0.04 6.85 7.05 2k2bA20 LEU 31 H 0.04 0.34 -0.58 -0.55 8.37 7.63 2k2bA20 LEU 31 HA 0.27 -0.03 0.41 -0.75 4.35 4.25 2k2bA20 LEU 31 HB2 0.08 0.20 0.10 -0.04 1.64 1.98 2k2bA20 LEU 31 HB3 0.03 0.12 0.18 -0.04 1.64 1.93 2k2bA20 LEU 31 HG 0.12 0.03 0.06 -0.04 1.64 1.82 2k2bA20 LEU 31 HD13 0.04 -0.02 0.02 -0.04 0.93 0.92 2k2bA20 LEU 31 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 2k2bA20 GLN 32 H -0.05 0.55 -0.02 -0.55 8.47 8.40 2k2bA20 GLN 32 HA -0.02 0.05 0.38 -0.75 4.36 4.02 2k2bA20 GLN 32 HB2 -0.15 0.08 0.18 -0.04 2.15 2.21 2k2bA20 GLN 32 HB3 -0.08 -0.04 0.00 -0.04 2.02 1.86 2k2bA20 GLN 32 HG2 -0.00 0.07 0.10 -0.04 2.40 2.52 2k2bA20 GLN 32 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 2k2bA20 GLN 32 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 2k2bA20 GLN 32 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2k2bA20 GLU 33 H -0.35 0.75 0.00 -0.55 8.60 8.46 2k2bA20 GLU 33 HA -0.37 0.01 0.27 -0.75 4.29 3.45 2k2bA20 GLU 33 HB2 -0.67 0.00 -0.05 -0.04 2.09 1.34 2k2bA20 GLU 33 HB3 -0.91 -0.05 -0.03 -0.04 1.99 0.95 2k2bA20 GLU 33 HG2 -1.91 -0.05 -0.05 -0.04 2.34 0.30 2k2bA20 GLU 33 HG3 -0.89 0.20 0.02 -0.04 2.34 1.63 2k2bA20 THR 34 H -0.43 0.59 -0.21 -0.55 8.28 7.69 2k2bA20 THR 34 HA -0.50 -0.02 0.57 -0.75 4.39 3.68 2k2bA20 THR 34 HB -1.41 0.13 0.11 -0.04 4.32 3.12 2k2bA20 THR 34 HG23 -0.57 -0.01 0.00 -0.04 1.22 0.59 2k2bA20 THR 35 H -0.07 0.47 -0.07 -0.55 8.28 8.06 2k2bA20 THR 35 HA 0.22 0.04 0.58 -0.75 4.39 4.48 2k2bA20 THR 35 HB 0.28 0.12 -0.00 -0.04 4.32 4.68 2k2bA20 THR 35 HG23 0.04 0.02 -0.02 -0.04 1.22 1.23 2k2bA20 LYS 36 H -0.01 0.43 -0.30 -0.55 8.42 7.99 2k2bA20 LYS 36 HA 0.03 0.06 0.55 -0.75 4.32 4.21 2k2bA20 LYS 36 HB2 0.03 0.00 0.06 -0.04 1.87 1.92 2k2bA20 LYS 36 HB3 0.11 0.02 0.02 -0.04 1.79 1.90 2k2bA20 LYS 36 HG2 -0.04 -0.12 -0.05 -0.04 1.46 1.22 2k2bA20 LYS 36 HG3 -0.07 0.02 -0.11 -0.04 1.46 1.26 2k2bA20 LYS 36 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2k2bA20 LYS 36 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.52 2k2bA20 LYS 36 HE2 -0.00 0.10 0.15 -0.04 2.99 3.20 2k2bA20 LYS 36 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.94 2k2bA20 PHE 37 H 0.02 0.04 -0.68 -0.55 8.34 7.17 2k2bA20 PHE 37 HA -0.09 0.02 0.37 -0.75 4.62 4.17 2k2bA20 PHE 37 HB2 0.02 0.03 -0.21 -0.04 3.15 2.95 2k2bA20 PHE 37 HB3 -0.03 0.15 0.13 -0.04 3.06 3.27 2k2bA20 PHE 37 HD2 0.11 0.05 0.01 -0.04 7.28 7.42 2k2bA20 PHE 37 HE2 0.18 -0.04 -0.03 -0.04 7.38 7.45 2k2bA20 PHE 37 HZ 0.21 -0.15 -0.13 -0.04 7.32 7.21 2k2bA20 VAL 38 H -0.35 0.26 0.08 -0.55 8.24 7.68 2k2bA20 VAL 38 HA -0.10 -0.10 0.26 -0.75 4.13 3.44 2k2bA20 VAL 38 HB -0.43 0.03 -0.02 -0.04 2.12 1.66 2k2bA20 VAL 38 HG13 -0.81 -0.01 -0.04 -0.04 0.97 0.07 2k2bA20 VAL 38 HG23 -0.85 0.00 -0.16 -0.04 0.95 -0.09 2k2bA20 THR 39 H -0.53 -0.05 -0.09 -0.55 8.28 7.06 2k2bA20 THR 39 HA -0.16 0.21 0.59 -0.75 4.39 4.28 2k2bA20 THR 39 HB -0.45 -0.18 0.09 -0.04 4.32 3.74 2k2bA20 THR 39 HG23 -0.10 -0.02 -0.06 -0.04 1.22 0.99 2k2bA20 GLU 40 H -1.10 -0.01 0.08 -0.55 8.60 7.03 2k2bA20 GLU 40 HA -0.21 0.23 0.44 -0.75 4.29 3.99 2k2bA20 GLU 40 HB2 -0.40 0.11 0.07 -0.04 2.09 1.82 2k2bA20 GLU 40 HB3 -0.46 -0.11 0.07 -0.04 1.99 1.45 2k2bA20 GLU 40 HG2 -0.08 0.09 0.04 -0.04 2.34 2.34 2k2bA20 GLU 40 HG3 -0.06 -0.27 0.08 -0.04 2.34 2.06 2k2bA20 ARG 41 H -0.01 0.22 0.15 -0.55 8.46 8.27 2k2bA20 ARG 41 HA 0.31 0.16 0.36 -0.75 4.34 4.41 2k2bA20 ARG 41 HB2 0.12 0.05 -0.03 -0.04 1.90 1.99 2k2bA20 ARG 41 HB3 0.19 0.10 0.07 -0.04 1.80 2.12 2k2bA20 ARG 41 HG2 0.08 0.08 0.03 -0.04 1.67 1.81 2k2bA20 ARG 41 HG3 0.08 -0.00 0.13 -0.04 1.67 1.84 2k2bA20 ARG 41 HD2 0.03 -0.24 0.08 -0.04 3.22 3.05 2k2bA20 ARG 41 HD3 0.06 0.06 -0.04 -0.04 3.22 3.26 2k2bA20 GLU 42 H 0.03 0.06 -0.28 -0.55 8.60 7.87 2k2bA20 GLU 42 HA 0.14 0.14 0.62 -0.75 4.29 4.44 2k2bA20 GLU 42 HB2 0.21 -0.08 0.03 -0.04 2.09 2.21 2k2bA20 GLU 42 HB3 0.31 0.09 -0.04 -0.04 1.99 2.31 2k2bA20 GLU 42 HG2 0.15 0.04 0.02 -0.04 2.34 2.52 2k2bA20 GLU 42 HG3 0.12 0.07 0.06 -0.04 2.34 2.55 2k2bA20 TYR 43 H 0.16 0.17 -0.30 -0.55 8.29 7.76 2k2bA20 TYR 43 HA -0.01 0.01 0.31 -0.75 4.56 4.12 2k2bA20 TYR 43 HB2 -0.62 0.31 -0.10 -0.04 3.06 2.60 2k2bA20 TYR 43 HB3 -0.43 -0.01 -0.04 -0.04 2.98 2.45 2k2bA20 TYR 43 HD2 -0.32 -0.07 -0.05 -0.04 7.15 6.67 2k2bA20 TYR 43 HE2 -0.27 0.10 -0.04 -0.04 6.85 6.60 2k2bA20 TYR 44 H -0.04 0.08 -0.56 -0.55 8.29 7.22 2k2bA20 TYR 44 HA 0.01 0.13 0.69 -0.75 4.56 4.64 2k2bA20 TYR 44 HB2 0.04 0.00 0.04 -0.04 3.06 3.10 2k2bA20 TYR 44 HB3 0.02 -0.03 0.06 -0.04 2.98 2.98 2k2bA20 TYR 44 HD2 -0.02 -0.06 -0.17 -0.04 7.15 6.87 2k2bA20 TYR 44 HE2 -0.20 0.02 -0.14 -0.04 6.85 6.49 2k2bA20 GLU 45 H 0.19 0.12 -0.47 -0.55 8.60 7.90 2k2bA20 GLU 45 HA 0.14 0.14 0.82 -0.75 4.29 4.64 2k2bA20 GLU 45 HB2 0.13 0.08 0.08 -0.04 2.09 2.34 2k2bA20 GLU 45 HB3 0.13 -0.11 0.29 -0.04 1.99 2.26 2k2bA20 GLU 45 HG2 0.08 0.02 0.01 -0.04 2.34 2.41 2k2bA20 GLU 45 HG3 0.08 -0.06 -0.01 -0.04 2.34 2.32 2k2bA20 ASP 46 H 0.17 0.32 0.22 -0.55 8.40 8.56 2k2bA20 ASP 46 HA 0.23 -0.03 0.33 -0.75 4.63 4.41 2k2bA20 ASP 46 HB2 0.13 0.28 0.04 -0.04 2.71 3.11 2k2bA20 ASP 46 HB3 0.04 -0.02 -0.08 -0.04 2.70 2.60 2k2bA20 PHE 47 H -0.76 -0.01 0.07 -0.55 8.34 7.09 2k2bA20 PHE 47 HA -0.23 0.20 0.75 -0.75 4.62 4.59 2k2bA20 PHE 47 HB2 -0.30 0.11 -0.37 -0.04 3.15 2.56 2k2bA20 PHE 47 HB3 -0.59 -0.14 -0.01 -0.04 3.06 2.28 2k2bA20 PHE 47 HD2 -0.16 -0.00 -0.14 -0.04 7.28 6.93 2k2bA20 PHE 47 HE2 -0.08 -0.01 -0.05 -0.04 7.38 7.21 2k2bA20 PHE 47 HZ -0.07 0.02 -0.03 -0.04 7.32 7.19 2k2bA20 GLY 48 H -0.87 0.09 0.07 -0.55 8.43 7.17 2k2bA20 GLY 48 HA2 -0.14 0.15 0.36 -0.51 4.01 3.87 2k2bA20 GLY 48 HA3 -0.05 0.04 0.50 -0.51 4.01 4.00 2k2bA20 TYR 49 H -0.17 0.14 0.12 -0.55 8.29 7.84 2k2bA20 TYR 49 HA 0.53 0.10 0.40 -0.75 4.56 4.84 2k2bA20 TYR 49 HB2 0.10 0.09 0.07 -0.04 3.06 3.28 2k2bA20 TYR 49 HB3 0.05 0.01 0.18 -0.04 2.98 3.17 2k2bA20 TYR 49 HD2 -0.05 0.08 -0.07 -0.04 7.15 7.07 2k2bA20 TYR 49 HE2 -0.24 0.11 -0.24 -0.04 6.85 6.43 2k2bA20 GLY 50 H 0.46 0.18 0.22 -0.55 8.43 8.74 2k2bA20 GLY 50 HA2 0.16 -0.00 0.55 -0.51 4.01 4.21 2k2bA20 GLY 50 HA3 0.20 0.06 0.50 -0.51 4.01 4.27 2k2bA20 GLU 51 H 0.13 0.07 0.18 -0.55 8.60 8.44 2k2bA20 GLU 51 HA 0.10 0.16 0.22 -0.75 4.29 4.02 2k2bA20 GLU 51 HB2 -0.00 -0.09 0.13 -0.04 2.09 2.09 2k2bA20 GLU 51 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 2k2bA20 GLU 51 HG2 -0.00 0.14 -0.19 -0.04 2.34 2.25 2k2bA20 GLU 51 HG3 -0.00 -0.07 0.08 -0.04 2.34 2.30 2k2bA20 CYS 52 H 0.13 -0.05 -0.28 -0.55 8.50 7.75 2k2bA20 CYS 52 HA -0.07 0.09 0.23 -0.75 4.58 4.08 2k2bA20 CYS 52 HB2 0.12 -0.16 -0.00 -0.04 2.97 2.89 2k2bA20 CYS 52 HB3 -0.33 0.17 -0.14 -0.04 2.97 2.63 2k2bA20 PHE 53 H 0.44 0.05 -0.26 -0.55 8.34 8.02 2k2bA20 PHE 53 HA 0.05 0.17 0.59 -0.75 4.62 4.68 2k2bA20 PHE 53 HB2 0.31 -0.15 -0.00 -0.04 3.15 3.27 2k2bA20 PHE 53 HB3 0.22 0.03 0.03 -0.04 3.06 3.30 2k2bA20 PHE 53 HD2 0.02 -0.04 0.01 -0.04 7.28 7.23 2k2bA20 PHE 53 HE2 -0.33 0.02 0.04 -0.04 7.38 7.07 2k2bA20 PHE 53 HZ -0.99 0.13 -0.08 -0.04 7.32 6.34 2k2bA20 ASN 54 H 0.26 0.38 -0.16 -0.55 8.53 8.46 2k2bA20 ASN 54 HA 0.14 -0.04 0.30 -0.75 4.76 4.41 2k2bA20 ASN 54 HB2 0.16 0.14 -0.06 -0.04 2.88 3.07 2k2bA20 ASN 54 HB3 0.13 0.00 -0.21 -0.04 2.79 2.67 2k2bA20 ASN 54 HD21 0.11 0.13 -0.08 -0.04 7.03 7.15 2k2bA20 ASN 54 HD22 0.04 -0.06 0.01 -0.04 7.74 7.68 2k2bA20 SER 55 H 0.08 0.06 0.14 -0.55 8.46 8.19 2k2bA20 SER 55 HA 0.21 0.18 0.51 -0.75 4.49 4.64 2k2bA20 SER 55 HB2 0.09 0.06 0.19 -0.04 3.95 4.25 2k2bA20 SER 55 HB3 0.03 -0.09 0.14 -0.04 3.93 3.96 2k2bA20 THR 56 H 0.03 0.01 -0.12 -0.55 8.28 7.64 2k2bA20 THR 56 HA -0.01 0.14 0.75 -0.75 4.39 4.51 2k2bA20 THR 56 HB 0.02 0.09 -0.04 -0.04 4.32 4.34 2k2bA20 THR 56 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.08 2k2bA20 GLU 57 H -0.00 0.21 0.05 -0.55 8.60 8.30 2k2bA20 GLU 57 HA 0.00 0.00 0.34 -0.75 4.29 3.89 2k2bA20 GLU 57 HB2 -0.03 0.01 -0.03 -0.04 2.09 2.00 2k2bA20 GLU 57 HB3 -0.02 0.07 0.06 -0.04 1.99 2.06 2k2bA20 GLU 57 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 2k2bA20 GLU 57 HG3 -0.01 0.05 -0.13 -0.04 2.34 2.20 2k2bA20 SER 58 H -0.07 0.01 0.08 -0.55 8.46 7.94 2k2bA20 SER 58 HA -0.16 0.03 0.22 -0.75 4.49 3.82 2k2bA20 SER 58 HB2 -0.46 -0.08 -0.01 -0.04 3.95 3.36 2k2bA20 SER 58 HB3 -0.31 0.04 -0.13 -0.04 3.93 3.49 2k2bA20 GLU 59 H 0.05 0.11 0.13 -0.55 8.60 8.35 2k2bA20 GLU 59 HA -0.01 0.16 0.52 -0.75 4.29 4.21 2k2bA20 GLU 59 HB2 0.16 -0.04 0.06 -0.04 2.09 2.23 2k2bA20 GLU 59 HB3 0.06 0.01 0.10 -0.04 1.99 2.12 2k2bA20 GLU 59 HG2 0.07 -0.01 0.03 -0.04 2.34 2.39 2k2bA20 GLU 59 HG3 0.05 0.07 0.02 -0.04 2.34 2.45 2k2bA20 VAL 60 H -0.33 -0.08 -0.31 -0.55 8.24 6.97 2k2bA20 VAL 60 HA -0.03 0.25 0.88 -0.75 4.13 4.47 2k2bA20 VAL 60 HB 0.04 -0.11 0.20 -0.04 2.12 2.21 2k2bA20 VAL 60 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2k2bA20 VAL 60 HG23 0.11 0.01 -0.11 -0.04 0.95 0.92 2k2bA20 GLN 61 H -0.24 0.19 0.17 -0.55 8.47 8.04 2k2bA20 GLN 61 HA -0.13 0.23 0.69 -0.75 4.36 4.40 2k2bA20 GLN 61 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.05 2k2bA20 GLN 61 HB3 -0.02 -0.09 0.07 -0.04 2.02 1.94 2k2bA20 GLN 61 HG2 -0.03 0.12 0.04 -0.04 2.40 2.49 2k2bA20 GLN 61 HG3 -0.02 -0.02 -0.46 -0.04 2.39 1.84 2k2bA20 GLN 61 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 2k2bA20 GLN 61 HE22 -0.00 0.06 -0.01 -0.04 7.69 7.70 2k2bA20 CYS 62 H -0.05 0.36 0.22 -0.55 8.50 8.48 2k2bA20 CYS 62 HA 0.05 0.07 0.46 -0.75 4.58 4.41 2k2bA20 CYS 62 HB2 -0.09 0.23 0.20 -0.04 2.97 3.27 2k2bA20 CYS 62 HB3 -0.06 0.03 -0.02 -0.04 2.97 2.88 2k2bA20 GLU 63 H 0.19 0.20 0.26 -0.55 8.60 8.70 2k2bA20 GLU 63 HA 0.26 0.07 0.47 -0.75 4.29 4.34 2k2bA20 GLU 63 HB2 0.05 0.37 0.31 -0.04 2.09 2.78 2k2bA20 GLU 63 HB3 0.12 -0.16 0.12 -0.04 1.99 2.02 2k2bA20 GLU 63 HG2 0.03 -0.11 -0.51 -0.04 2.34 1.71 2k2bA20 GLU 63 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 2k2bA20 LEU 64 H 0.12 -0.11 -0.49 -0.55 8.37 7.35 2k2bA20 LEU 64 HA 0.07 0.33 0.81 -0.75 4.35 4.80 2k2bA20 LEU 64 HB2 0.05 -0.17 0.03 -0.04 1.64 1.51 2k2bA20 LEU 64 HB3 0.04 0.06 0.15 -0.04 1.64 1.86 2k2bA20 LEU 64 HG 0.02 0.33 0.06 -0.04 1.64 2.01 2k2bA20 LEU 64 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2k2bA20 LEU 64 HD23 0.01 0.04 0.00 -0.04 0.89 0.90 2k2bA20 ILE 65 H 0.23 0.00 -0.08 -0.55 8.25 7.85 2k2bA20 ILE 65 HA 0.30 -0.25 0.34 -0.75 4.18 3.82 2k2bA20 ILE 65 HB 0.19 0.04 0.07 -0.04 1.89 2.16 2k2bA20 ILE 65 HG12 0.09 0.15 -0.40 -0.04 1.49 1.30 2k2bA20 ILE 65 HG13 0.09 0.04 -0.04 -0.04 1.21 1.25 2k2bA20 ILE 65 HG23 0.16 0.02 -0.17 -0.04 0.93 0.90 2k2bA20 ILE 65 HD13 0.07 -0.00 -0.08 -0.04 0.88 0.83 2k2bA20 THR 66 H 0.10 -0.07 -0.63 -0.55 8.28 7.13 2k2bA20 THR 66 HA 0.05 0.17 0.37 -0.75 4.39 4.23 2k2bA20 THR 66 HB 0.05 -0.09 -0.04 -0.04 4.32 4.20 2k2bA20 THR 66 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 2k2bA20 GLY 67 H 0.08 -0.30 -0.24 -0.55 8.43 7.42 2k2bA20 GLY 67 HA2 0.05 0.16 0.31 -0.51 4.01 4.02 2k2bA20 GLY 67 HA3 0.05 0.05 0.28 -0.51 4.01 3.87 2k2bA20 GLU 68 H 0.08 -0.33 -0.04 -0.55 8.60 7.77 2k2bA20 GLU 68 HA -0.10 0.34 0.49 -0.75 4.29 4.27 2k2bA20 GLU 68 HB2 0.11 -0.21 0.25 -0.04 2.09 2.20 2k2bA20 GLU 68 HB3 -0.49 0.15 0.25 -0.04 1.99 1.86 2k2bA20 GLU 68 HG2 0.04 0.06 0.09 -0.04 2.34 2.48 2k2bA20 GLU 68 HG3 0.00 0.26 0.01 -0.04 2.34 2.58 2k2bA20 PHE 69 H 0.28 -0.09 0.09 -0.55 8.34 8.06 2k2bA20 PHE 69 HA 0.12 0.18 0.44 -0.75 4.62 4.60 2k2bA20 PHE 69 HB2 0.10 -0.01 -0.01 -0.04 3.15 3.18 2k2bA20 PHE 69 HB3 0.13 0.06 0.04 -0.04 3.06 3.25 2k2bA20 PHE 69 HD2 0.15 -0.08 0.04 -0.04 7.28 7.35 2k2bA20 PHE 69 HE2 0.13 -0.06 0.07 -0.04 7.38 7.47 2k2bA20 PHE 69 HZ 0.19 0.02 -0.02 -0.04 7.32 7.47 2k2bA20 ASP 70 H 0.29 0.19 0.09 -0.55 8.40 8.43 2k2bA20 ASP 70 HA 0.10 0.24 0.86 -0.75 4.63 5.07 2k2bA20 ASP 70 HB2 0.07 -0.07 -0.05 -0.04 2.71 2.62 2k2bA20 ASP 70 HB3 0.08 -0.00 -0.04 -0.04 2.70 2.69 2k2bA20 PRO 71 HA 0.06 0.12 0.36 -0.51 4.44 4.47 2k2bA20 PRO 71 HB2 0.03 -0.08 0.16 -0.04 2.28 2.35 2k2bA20 PRO 71 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 2k2bA20 PRO 71 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 2k2bA20 PRO 71 HG3 0.06 0.10 0.03 -0.04 2.03 2.17 2k2bA20 PRO 71 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 2k2bA20 PRO 71 HD3 0.07 0.27 0.21 -0.04 3.65 4.17 2k2bA20 LYS 72 H 0.03 0.14 0.03 -0.55 8.42 8.07 2k2bA20 LYS 72 HA 0.03 0.29 0.71 -0.75 4.32 4.60 2k2bA20 LYS 72 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 2k2bA20 LYS 72 HB3 0.02 0.03 0.12 -0.04 1.79 1.93 2k2bA20 LYS 72 HG2 0.01 0.00 -0.02 -0.04 1.46 1.42 2k2bA20 LYS 72 HG3 0.02 0.06 -0.03 -0.04 1.46 1.47 2k2bA20 LYS 72 HD2 0.02 -0.12 -0.51 -0.04 1.69 1.04 2k2bA20 LYS 72 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 2k2bA20 LYS 72 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2k2bA20 LYS 72 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.90 2k2bA20 LEU 73 H 0.04 0.05 -0.51 -0.55 8.37 7.41 2k2bA20 LEU 73 HA 0.02 0.15 0.48 -0.75 4.35 4.25 2k2bA20 LEU 73 HB2 0.04 -0.05 -0.09 -0.04 1.64 1.50 2k2bA20 LEU 73 HB3 0.02 0.08 -0.03 -0.04 1.64 1.67 2k2bA20 LEU 73 HG 0.01 0.00 -0.09 -0.04 1.64 1.53 2k2bA20 LEU 73 HD13 0.01 0.03 -0.09 -0.04 0.93 0.84 2k2bA20 LEU 73 HD23 0.02 -0.06 -0.09 -0.04 0.89 0.72 2k2bA20 LEU 74 H 0.04 0.08 -0.34 -0.55 8.37 7.60 2k2bA20 LEU 74 HA -0.01 0.21 0.77 -0.75 4.35 4.56 2k2bA20 LEU 74 HB2 0.00 -0.07 0.00 -0.04 1.64 1.54 2k2bA20 LEU 74 HB3 -0.00 0.01 0.09 -0.04 1.64 1.70 2k2bA20 LEU 74 HG -0.13 0.04 -0.00 -0.04 1.64 1.51 2k2bA20 LEU 74 HD13 -0.40 -0.03 -0.05 -0.04 0.93 0.41 2k2bA20 LEU 74 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.67 2k2bA20 PRO 75 HA 0.08 0.07 0.30 -0.51 4.44 4.37 2k2bA20 PRO 75 HB2 -0.13 0.01 -0.09 -0.04 2.28 2.03 2k2bA20 PRO 75 HB3 -0.00 0.05 0.06 -0.04 2.02 2.08 2k2bA20 PRO 75 HG2 -0.06 -0.03 -0.04 -0.04 2.03 1.85 2k2bA20 PRO 75 HG3 -0.03 0.07 0.03 -0.04 2.03 2.05 2k2bA20 PRO 75 HD2 -0.02 0.06 0.22 -0.04 3.68 3.89 2k2bA20 PRO 75 HD3 0.00 0.30 0.12 -0.04 3.65 4.03 2k2bA20 TYR 76 H 0.28 0.12 0.09 -0.55 8.29 8.22 2k2bA20 TYR 76 HA 0.01 0.10 0.33 -0.75 4.56 4.25 2k2bA20 TYR 76 HB2 0.01 -0.01 0.05 -0.04 3.06 3.06 2k2bA20 TYR 76 HB3 0.00 0.04 0.11 -0.04 2.98 3.09 2k2bA20 TYR 76 HD2 0.00 -0.02 0.08 -0.04 7.15 7.18 2k2bA20 TYR 76 HE2 0.00 0.01 0.04 -0.04 6.85 6.86 2k2bA20 ASP 77 H 0.04 0.43 0.32 -0.55 8.40 8.64 2k2bA20 ASP 77 HA -0.02 0.15 0.68 -0.75 4.63 4.69 2k2bA20 ASP 77 HB2 0.01 0.03 0.13 -0.04 2.71 2.85 2k2bA20 ASP 77 HB3 0.04 -0.12 0.02 -0.04 2.70 2.61 2k2bA20 LYS 78 H 0.07 0.22 0.05 -0.55 8.42 8.20 2k2bA20 LYS 78 HA 0.09 0.10 0.21 -0.75 4.32 3.97 2k2bA20 LYS 78 HB2 0.05 0.06 0.12 -0.04 1.87 2.06 2k2bA20 LYS 78 HB3 0.07 -0.09 0.18 -0.04 1.79 1.92 2k2bA20 LYS 78 HG2 -0.04 0.04 -0.00 -0.04 1.46 1.42 2k2bA20 LYS 78 HG3 -0.01 0.02 -0.18 -0.04 1.46 1.24 2k2bA20 LYS 78 HD2 0.01 -0.04 0.01 -0.04 1.69 1.64 2k2bA20 LYS 78 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2k2bA20 LYS 78 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.77 2k2bA20 LYS 78 HE3 -0.33 0.00 -0.05 -0.04 2.99 2.56 2k2bA20 ARG 79 H 0.18 0.12 0.03 -0.55 8.46 8.24 2k2bA20 ARG 79 HA 0.43 0.09 0.37 -0.75 4.34 4.47 2k2bA20 ARG 79 HB2 0.33 -0.03 0.09 -0.04 1.90 2.25 2k2bA20 ARG 79 HB3 0.53 0.10 0.00 -0.04 1.80 2.39 2k2bA20 ARG 79 HG2 0.38 0.04 0.04 -0.04 1.67 2.09 2k2bA20 ARG 79 HG3 0.21 -0.07 0.07 -0.04 1.67 1.84 2k2bA20 ARG 79 HD2 0.22 -0.01 0.02 -0.04 3.22 3.41 2k2bA20 ARG 79 HD3 0.34 0.06 0.01 -0.04 3.22 3.59 2k2bA20 LEU 80 H 0.28 0.01 -0.33 -0.55 8.37 7.79 2k2bA20 LEU 80 HA 0.50 0.08 0.38 -0.75 4.35 4.55 2k2bA20 LEU 80 HB2 0.10 -0.01 0.11 -0.04 1.64 1.80 2k2bA20 LEU 80 HB3 -0.02 0.07 0.00 -0.04 1.64 1.65 2k2bA20 LEU 80 HG 0.46 0.05 0.02 -0.04 1.64 2.13 2k2bA20 LEU 80 HD13 0.17 -0.04 -0.02 -0.04 0.93 1.00 2k2bA20 LEU 80 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 2k2bA20 ALA 81 H 0.13 0.63 0.06 -0.55 8.40 8.67 2k2bA20 ALA 81 HA 0.10 0.01 0.38 -0.75 4.34 4.08 2k2bA20 ALA 81 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 2k2bA20 TRP 82 H 0.30 0.59 -0.18 -0.55 7.97 8.13 2k2bA20 TRP 82 HA 0.01 0.01 0.38 -0.75 4.62 4.27 2k2bA20 TRP 82 HB2 -0.05 -0.00 0.08 -0.04 3.23 3.22 2k2bA20 TRP 82 HB3 -0.16 0.05 0.16 -0.04 3.23 3.24 2k2bA20 TRP 82 HD1 -0.03 -0.01 0.03 -0.04 7.22 7.17 2k2bA20 TRP 82 HE1 -0.04 0.01 -0.03 -0.04 10.20 10.10 2k2bA20 TRP 82 HE3 -0.34 -0.04 -0.00 -0.04 7.59 7.18 2k2bA20 TRP 82 HZ2 -0.06 0.01 -0.07 -0.04 7.44 7.29 2k2bA20 TRP 82 HZ3 -0.05 -0.01 -0.02 -0.04 7.13 7.01 2k2bA20 TRP 82 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.06 2k2bA20 HIS 83 H 0.09 0.64 -0.06 -0.55 8.41 8.53 2k2bA20 HIS 83 HA -0.34 0.03 0.44 -0.75 4.63 4.01 2k2bA20 HIS 83 HB2 0.00 0.10 0.18 -0.04 3.26 3.51 2k2bA20 HIS 83 HB3 -0.16 -0.06 0.00 -0.04 3.20 2.94 2k2bA20 HIS 83 HD2 -0.42 -0.05 -0.01 -0.04 6.97 6.45 2k2bA20 HIS 83 HE1 0.18 -0.05 -0.00 -0.04 7.75 7.83 2k2bA20 PHE 84 H 0.56 0.66 0.03 -0.55 8.34 9.03 2k2bA20 PHE 84 HA 0.08 -0.01 0.44 -0.75 4.62 4.38 2k2bA20 PHE 84 HB2 0.11 0.13 0.15 -0.04 3.15 3.50 2k2bA20 PHE 84 HB3 0.14 -0.05 0.03 -0.04 3.06 3.14 2k2bA20 PHE 84 HD2 0.10 0.06 0.09 -0.04 7.28 7.50 2k2bA20 PHE 84 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 2k2bA20 PHE 84 HZ 0.16 0.08 0.03 -0.04 7.32 7.55 2k2bA20 LYS 85 H 0.23 0.67 -0.18 -0.55 8.42 8.59 2k2bA20 LYS 85 HA 0.07 -0.04 0.58 -0.75 4.32 4.18 2k2bA20 LYS 85 HB2 0.11 0.03 0.13 -0.04 1.87 2.10 2k2bA20 LYS 85 HB3 0.16 0.14 0.13 -0.04 1.79 2.17 2k2bA20 LYS 85 HG2 0.13 0.01 -0.08 -0.04 1.46 1.47 2k2bA20 LYS 85 HG3 0.03 -0.07 0.09 -0.04 1.46 1.46 2k2bA20 LYS 85 HD2 -0.10 -0.01 -0.01 -0.04 1.69 1.52 2k2bA20 LYS 85 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2k2bA20 LYS 85 HE2 0.16 0.06 -0.07 -0.04 2.99 3.10 2k2bA20 LYS 85 HE3 0.14 0.01 -0.05 -0.04 2.99 3.05 2k2bA20 GLU 86 H 0.08 0.41 -0.31 -0.55 8.60 8.23 2k2bA20 GLU 86 HA 0.01 0.04 0.45 -0.75 4.29 4.02 2k2bA20 GLU 86 HB2 -0.34 0.10 0.15 -0.04 2.09 1.96 2k2bA20 GLU 86 HB3 -0.08 0.15 0.23 -0.04 1.99 2.25 2k2bA20 GLU 86 HG2 -0.30 -0.05 0.03 -0.04 2.34 1.98 2k2bA20 GLU 86 HG3 -0.25 0.00 -0.10 -0.04 2.34 1.95 2k2bA20 PHE 87 H 0.30 0.39 -0.29 -0.55 8.34 8.18 2k2bA20 PHE 87 HA 0.41 0.12 0.78 -0.75 4.62 5.17 2k2bA20 PHE 87 HB2 -0.06 0.12 0.12 -0.04 3.15 3.29 2k2bA20 PHE 87 HB3 0.11 -0.14 0.06 -0.04 3.06 3.05 2k2bA20 PHE 87 HD2 -0.49 0.16 0.02 -0.04 7.28 6.93 2k2bA20 PHE 87 HE2 -1.12 -0.05 -0.05 -0.04 7.38 6.12 2k2bA20 PHE 87 HZ -0.54 0.30 0.00 -0.04 7.32 7.04 2k2bA20 CYS 88 H 0.09 0.28 -0.13 -0.55 8.50 8.20 2k2bA20 CYS 88 HA -0.19 0.01 0.78 -0.75 4.58 4.42 2k2bA20 CYS 88 HB2 -1.27 -0.01 0.10 -0.04 2.97 1.75 2k2bA20 CYS 88 HB3 -0.27 0.04 0.21 -0.04 2.97 2.91 2k2bA20 TYR 89 H 0.08 0.60 0.13 -0.55 8.29 8.55 2k2bA20 TYR 89 HA -0.06 0.16 0.65 -0.75 4.56 4.56 2k2bA20 TYR 89 HB2 -0.05 -0.09 0.08 -0.04 3.06 2.96 2k2bA20 TYR 89 HB3 -0.02 0.09 0.13 -0.04 2.98 3.15 2k2bA20 TYR 89 HD2 -0.02 0.01 0.03 -0.04 7.15 7.13 2k2bA20 TYR 89 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 2k2bA20 LYS 90 H -0.04 0.03 -0.75 -0.55 8.42 7.11 2k2bA20 LYS 90 HA -0.15 0.02 0.45 -0.75 4.32 3.89 2k2bA20 LYS 90 HB2 -0.26 0.51 0.07 -0.04 1.87 2.15 2k2bA20 LYS 90 HB3 -0.27 -0.18 -0.06 -0.04 1.79 1.25 2k2bA20 LYS 90 HG2 -1.42 -0.20 -0.24 -0.04 1.46 -0.44 2k2bA20 LYS 90 HG3 -0.46 0.36 -0.39 -0.04 1.46 0.93 2k2bA20 LYS 90 HD2 -0.48 -0.03 -0.06 -0.04 1.69 1.08 2k2bA20 LYS 90 HD3 -0.56 0.00 -0.44 -0.04 1.68 0.64 2k2bA20 LYS 90 HE2 -0.21 0.10 0.04 -0.04 2.99 2.88 2k2bA20 LYS 90 HE3 -0.17 -0.09 0.10 -0.04 2.99 2.79 2k2bA20 THR 91 H -0.17 0.12 0.20 -0.55 8.28 7.88 2k2bA20 THR 91 HA -0.18 -0.01 0.48 -0.75 4.39 3.92 2k2bA20 THR 91 HB -0.13 -0.01 0.14 -0.04 4.32 4.28 2k2bA20 THR 91 HG23 -0.09 0.02 0.01 -0.04 1.22 1.11 2k2bA20 SER 92 H -0.10 0.00 0.12 -0.55 8.46 7.94 2k2bA20 SER 92 HA -0.08 0.11 0.34 -0.75 4.49 4.11 2k2bA20 SER 92 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.87 2k2bA20 SER 92 HB3 -0.03 0.06 -0.04 -0.04 3.93 3.88 2k2bA20 ALA 93 H -0.03 0.41 0.19 -0.55 8.40 8.42 2k2bA20 ALA 93 HA -0.05 0.11 0.18 -0.75 4.34 3.83 2k2bA20 ALA 93 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2k2bA20 HIS 94 H 0.10 0.38 0.18 -0.55 8.41 8.52 2k2bA20 HIS 94 HA 0.13 0.07 0.70 -0.75 4.63 4.77 2k2bA20 HIS 94 HB2 0.01 0.05 0.09 -0.04 3.26 3.38 2k2bA20 HIS 94 HB3 -0.00 0.02 0.22 -0.04 3.20 3.40 2k2bA20 HIS 94 HD2 0.03 -0.08 -0.25 -0.04 6.97 6.63 2k2bA20 HIS 94 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 2k2bA20 GLY 95 H -0.00 0.41 -0.15 -0.55 8.43 8.14 2k2bA20 GLY 95 HA2 -0.19 -0.04 0.37 -0.51 4.01 3.63 2k2bA20 GLY 95 HA3 -0.08 0.40 0.69 -0.51 4.01 4.50 2k2bA20 ILE 96 H -0.04 0.33 0.01 -0.55 8.25 8.00 2k2bA20 ILE 96 HA -0.11 0.18 0.79 -0.75 4.18 4.29 2k2bA20 ILE 96 HB -0.04 -0.04 -0.38 -0.04 1.89 1.39 2k2bA20 ILE 96 HG12 -0.07 -0.01 -0.11 -0.04 1.49 1.26 2k2bA20 ILE 96 HG13 -0.17 0.01 -0.10 -0.04 1.21 0.91 2k2bA20 ILE 96 HG23 -0.02 -0.02 -0.46 -0.04 0.93 0.39 2k2bA20 ILE 96 HD13 -0.28 -0.04 -0.13 -0.04 0.88 0.40 2k2bA20 PRO 97 HA -0.15 0.12 0.37 -0.51 4.44 4.27 2k2bA20 PRO 97 HB2 -0.20 -0.03 0.04 -0.04 2.28 2.05 2k2bA20 PRO 97 HB3 -0.24 0.09 0.04 -0.04 2.02 1.87 2k2bA20 PRO 97 HG2 0.25 0.06 0.13 -0.04 2.03 2.43 2k2bA20 PRO 97 HG3 0.07 0.13 0.06 -0.04 2.03 2.25 2k2bA20 PRO 97 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 2k2bA20 PRO 97 HD3 -0.02 0.25 0.25 -0.04 3.65 4.08 2k2bA20 MET 98 H 0.03 0.12 0.06 -0.55 8.47 8.14 2k2bA20 MET 98 HA -0.12 0.07 0.25 -0.75 4.52 3.97 2k2bA20 MET 98 HB2 0.13 0.05 0.10 -0.04 2.15 2.39 2k2bA20 MET 98 HB3 0.04 0.06 0.11 -0.04 2.03 2.19 2k2bA20 MET 98 HG2 -0.05 -0.34 -0.03 -0.04 2.63 2.17 2k2bA20 MET 98 HG3 -0.11 0.01 0.09 -0.04 2.56 2.51 2k2bA20 MET 98 HE3 -0.20 0.05 0.01 -0.04 2.10 1.92 2k2bA20 ILE 99 H -0.04 0.11 0.17 -0.55 8.25 7.94 2k2bA20 ILE 99 HA 0.02 0.18 0.33 -0.75 4.18 3.96 2k2bA20 ILE 99 HB 0.11 0.02 0.15 -0.04 1.89 2.12 2k2bA20 ILE 99 HG12 0.16 0.02 -0.09 -0.04 1.49 1.54 2k2bA20 ILE 99 HG13 0.10 0.04 0.08 -0.04 1.21 1.39 2k2bA20 ILE 99 HG23 0.23 -0.01 -0.03 -0.04 0.93 1.08 2k2bA20 ILE 99 HD13 0.29 -0.02 -0.01 -0.04 0.88 1.10 2k2bA20 GLY 100 H 0.00 -0.03 -0.41 -0.55 8.43 7.45 2k2bA20 GLY 100 HA2 0.06 -0.01 0.31 -0.51 4.01 3.87 2k2bA20 GLY 100 HA3 -0.00 -0.03 0.23 -0.51 4.01 3.69 2k2bA20 GLU 101 H 0.01 0.33 -0.38 -0.55 8.60 8.01 2k2bA20 GLU 101 HA 0.02 0.15 0.83 -0.75 4.29 4.53 2k2bA20 GLU 101 HB2 0.00 0.05 -0.09 -0.04 2.09 2.01 2k2bA20 GLU 101 HB3 0.01 -0.08 0.07 -0.04 1.99 1.94 2k2bA20 GLU 101 HG2 0.02 -0.10 -0.32 -0.04 2.34 1.91 2k2bA20 GLU 101 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.24 2k2bA20 ALA 102 H 0.01 0.08 0.08 -0.55 8.40 8.03 2k2bA20 ALA 102 HA 0.00 0.27 0.86 -0.75 4.34 4.72 2k2bA20 ALA 102 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2k2bA20 PRO 103 HA 0.03 -0.10 0.53 -0.51 4.44 4.39 2k2bA20 PRO 103 HB2 -0.00 -0.10 0.11 -0.04 2.28 2.24 2k2bA20 PRO 103 HB3 0.11 0.17 0.24 -0.04 2.02 2.50 2k2bA20 PRO 103 HG2 -0.03 -0.05 0.12 -0.04 2.03 2.03 2k2bA20 PRO 103 HG3 -0.01 0.27 0.12 -0.04 2.03 2.36 2k2bA20 PRO 103 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 2k2bA20 PRO 103 HD3 -0.01 0.30 0.24 -0.04 3.65 4.14 2k2bA20 LEU 104 H 0.08 0.19 0.38 -0.55 8.37 8.48 2k2bA20 LEU 104 HA 0.17 0.07 0.63 -0.75 4.35 4.46 2k2bA20 LEU 104 HB2 0.09 0.14 -0.22 -0.04 1.64 1.61 2k2bA20 LEU 104 HB3 0.17 -0.01 -0.07 -0.04 1.64 1.70 2k2bA20 LEU 104 HG 0.15 0.06 -0.05 -0.04 1.64 1.76 2k2bA20 LEU 104 HD13 0.08 -0.03 0.10 -0.04 0.93 1.05 2k2bA20 LEU 104 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 2k2bA20 GLU 105 H 0.14 0.12 0.10 -0.55 8.60 8.40 2k2bA20 GLU 105 HA 0.01 0.01 0.31 -0.75 4.29 3.87 2k2bA20 GLU 105 HB2 0.05 -0.00 0.16 -0.04 2.09 2.26 2k2bA20 GLU 105 HB3 0.02 0.00 0.01 -0.04 1.99 1.99 2k2bA20 GLU 105 HG2 0.10 -0.01 0.11 -0.04 2.34 2.50 2k2bA20 GLU 105 HG3 0.05 0.00 0.04 -0.04 2.34 2.39 2k2bA20 HIS 106 H 0.05 0.19 0.27 -0.55 8.41 8.38 2k2bA20 HIS 106 HA 0.03 0.11 0.76 -0.75 4.63 4.78 2k2bA20 HIS 106 HB2 -0.13 -0.02 0.11 -0.04 3.26 3.19 2k2bA20 HIS 106 HB3 -0.10 0.03 -0.04 -0.04 3.20 3.05 2k2bA20 HIS 106 HD2 -0.00 -0.02 -0.91 -0.04 6.97 6.00 2k2bA20 HIS 106 HE1 -0.02 -0.04 -0.05 -0.04 7.75 7.60 2k2bA20 HIS 107 H 0.19 0.17 0.07 -0.55 8.41 8.30 2k2bA20 HIS 107 HA 0.06 0.01 0.42 -0.75 4.63 4.37 2k2bA20 HIS 107 HB2 -0.01 0.03 0.11 -0.04 3.26 3.35 2k2bA20 HIS 107 HB3 0.08 -0.00 -0.19 -0.04 3.20 3.05 2k2bA20 HIS 107 HD2 -0.05 -0.01 -0.04 -0.04 6.97 6.83 2k2bA20 HIS 107 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2k2bA20 HIS 108 H 0.19 0.20 0.28 -0.55 8.41 8.54 2k2bA20 HIS 108 HA 0.06 0.16 0.60 -0.75 4.63 4.70 2k2bA20 HIS 108 HB2 0.04 -0.06 0.20 -0.04 3.26 3.40 2k2bA20 HIS 108 HB3 -0.04 0.04 0.08 -0.04 3.20 3.24 2k2bA20 HIS 108 HD2 -0.00 -0.02 0.09 -0.04 6.97 7.00 2k2bA20 HIS 108 HE1 -0.12 -0.11 0.14 -0.04 7.75 7.62 2k2bA20 HIS 109 H 0.29 0.10 -0.06 -0.55 8.41 8.19 2k2bA20 HIS 109 HA 0.15 0.08 0.60 -0.75 4.63 4.71 2k2bA20 HIS 109 HB2 0.10 -0.00 0.12 -0.04 3.26 3.44 2k2bA20 HIS 109 HB3 0.09 0.05 0.17 -0.04 3.20 3.47 2k2bA20 HIS 109 HD2 0.05 -0.02 0.02 -0.04 6.97 6.98 2k2bA20 HIS 109 HE1 0.05 0.01 -0.01 -0.04 7.75 7.76 2k2bA20 HIS 110 H 0.24 0.57 -0.83 -0.55 8.41 7.85 2k2bA20 HIS 110 HA 0.09 0.08 0.51 -0.75 4.63 4.55 2k2bA20 HIS 110 HB2 0.07 0.19 0.07 -0.04 3.26 3.56 2k2bA20 HIS 110 HB3 0.07 -0.01 0.02 -0.04 3.20 3.23 2k2bA20 HIS 110 HD2 0.00 0.00 0.10 -0.04 6.97 7.03 2k2bA20 HIS 110 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 2k2bA20 HIS 111 H 0.18 0.02 -0.37 -0.55 8.41 7.70 2k2bA20 HIS 111 HA -0.08 0.23 0.62 -0.75 4.63 4.64 2k2bA20 HIS 111 HB2 -0.05 0.03 -0.05 -0.04 3.26 3.15 2k2bA20 HIS 111 HB3 -0.01 0.00 0.04 -0.04 3.20 3.19 2k2bA20 HIS 111 HD2 -0.05 0.01 0.01 -0.04 6.97 6.90 2k2bA20 HIS 111 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71