============================================================================= 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 -1.326 -1.120 -0.523 -99.200 -91.000 TRP6 3 1.020 0.153 -1.326 1.305 -99.200 -91.000 TYR 10 0.840 -9.825 -4.088 -11.964 -99.200 -91.000 HIS 12 0.900 -9.779 -5.059 -19.363 -99.200 -91.000 TYR 19 0.840 1.501 -6.358 -13.028 -99.200 -91.000 TYR 24 0.840 16.524 -7.347 -4.804 -99.200 -91.000 TYR 30 0.840 6.354 -9.533 -12.236 -99.200 -91.000 PHE 37 1.000 -2.498 -13.696 -17.723 -99.200 -91.000 TYR 43 0.840 9.814 -13.160 -20.663 -99.200 -91.000 TYR 44 0.840 8.848 -19.315 -17.376 -99.200 -91.000 PHE 47 1.000 17.623 -10.168 -19.383 -99.200 -91.000 TYR 49 0.840 17.339 -16.966 -13.048 -99.200 -91.000 PHE 53 1.000 13.569 -17.895 -12.250 -99.200 -91.000 PHE 69 1.000 4.810 -12.732 -6.801 -99.200 -91.000 TYR 76 0.840 -6.585 -19.513 -14.637 -99.200 -91.000 TRP 82 1.040 5.422 -23.986 -15.240 -99.200 -91.000 TRP6 82 1.020 5.689 -23.364 -17.501 -99.200 -91.000 HIS 83 0.900 1.778 -18.987 -17.181 -99.200 -91.000 PHE 84 1.000 1.431 -14.429 -11.782 -99.200 -91.000 PHE 87 1.000 8.389 -15.591 -14.225 -99.200 -91.000 TYR 89 0.840 4.689 -22.600 -3.991 -99.200 -91.000 HIS 94 0.900 21.177 -21.081 -2.474 -99.200 -91.000 HIS 106 0.900 34.794 -15.751 -13.012 -99.200 -91.000 HIS 107 0.900 31.659 -7.524 -12.893 -99.200 -91.000 HIS 108 0.900 35.033 -9.010 -7.809 -99.200 -91.000 HIS 109 0.900 26.547 -9.156 -6.732 -99.200 -91.000 HIS 110 0.900 34.419 -2.337 -6.868 -99.200 -91.000 HIS 111 0.900 29.017 -2.979 -1.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA2 MET 1 HA -0.15 0.08 0.16 -0.75 4.52 3.86 2k2bA2 MET 1 HB2 -1.60 -0.03 0.04 -0.04 2.15 0.52 2k2bA2 MET 1 HB3 -0.65 -0.16 0.17 -0.04 2.03 1.35 2k2bA2 MET 1 HG2 -0.08 0.03 0.06 -0.04 2.63 2.59 2k2bA2 MET 1 HG3 -0.36 0.02 0.05 -0.04 2.56 2.23 2k2bA2 MET 1 HE3 -0.01 0.01 0.03 -0.04 2.10 2.09 2k2bA2 SER 2 H -0.46 0.18 0.09 -0.55 8.46 7.73 2k2bA2 SER 2 HA -0.12 0.04 0.21 -0.75 4.49 3.86 2k2bA2 SER 2 HB2 -0.32 0.02 0.05 -0.04 3.95 3.67 2k2bA2 SER 2 HB3 -0.14 0.02 0.05 -0.04 3.93 3.82 2k2bA2 TRP 3 H -0.55 0.10 -0.61 -0.55 7.97 6.36 2k2bA2 TRP 3 HA 0.00 0.03 0.34 -0.75 4.62 4.24 2k2bA2 TRP 3 HB2 -0.00 0.09 0.00 -0.04 3.23 3.28 2k2bA2 TRP 3 HB3 0.00 0.01 -0.02 -0.04 3.23 3.18 2k2bA2 TRP 3 HD1 0.00 0.01 -0.01 -0.04 7.22 7.17 2k2bA2 TRP 3 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 2k2bA2 TRP 3 HE3 0.00 0.12 -0.02 -0.04 7.59 7.65 2k2bA2 TRP 3 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 2k2bA2 TRP 3 HZ3 0.00 0.06 0.01 -0.04 7.13 7.17 2k2bA2 TRP 3 HH2 0.00 0.00 0.01 -0.04 7.19 7.16 2k2bA2 MET 4 H 0.19 0.47 -0.18 -0.55 8.47 8.40 2k2bA2 MET 4 HA 0.04 0.05 0.27 -0.75 4.52 4.13 2k2bA2 MET 4 HB2 0.02 -0.04 0.03 -0.04 2.15 2.11 2k2bA2 MET 4 HB3 -0.04 0.02 -0.08 -0.04 2.03 1.89 2k2bA2 MET 4 HG2 0.08 0.02 -0.04 -0.04 2.63 2.64 2k2bA2 MET 4 HG3 0.17 0.03 0.05 -0.04 2.56 2.77 2k2bA2 MET 4 HE3 0.19 0.01 -0.04 -0.04 2.10 2.21 2k2bA2 GLN 5 H -0.01 0.19 -0.16 -0.55 8.47 7.94 2k2bA2 GLN 5 HA -0.04 0.03 0.34 -0.75 4.36 3.94 2k2bA2 GLN 5 HB2 -0.03 0.02 0.06 -0.04 2.15 2.16 2k2bA2 GLN 5 HB3 -0.06 -0.06 -0.02 -0.04 2.02 1.85 2k2bA2 GLN 5 HG2 -0.05 -0.03 0.06 -0.04 2.40 2.34 2k2bA2 GLN 5 HG3 -0.03 0.10 -0.10 -0.04 2.39 2.32 2k2bA2 GLN 5 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2k2bA2 GLN 5 HE22 -0.04 0.02 0.02 -0.04 7.69 7.65 2k2bA2 ASN 6 H 0.04 0.50 -0.44 -0.55 8.53 8.08 2k2bA2 ASN 6 HA 0.05 0.01 0.45 -0.75 4.76 4.51 2k2bA2 ASN 6 HB2 0.02 0.02 -0.04 -0.04 2.88 2.84 2k2bA2 ASN 6 HB3 0.12 0.10 0.10 -0.04 2.79 3.07 2k2bA2 ASN 6 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2k2bA2 ASN 6 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2k2bA2 LEU 7 H 0.10 0.47 -0.09 -0.55 8.37 8.30 2k2bA2 LEU 7 HA 0.20 0.28 0.83 -0.75 4.35 4.90 2k2bA2 LEU 7 HB2 0.12 0.04 0.05 -0.04 1.64 1.81 2k2bA2 LEU 7 HB3 0.21 -0.03 0.10 -0.04 1.64 1.87 2k2bA2 LEU 7 HG 0.15 0.06 -0.01 -0.04 1.64 1.80 2k2bA2 LEU 7 HD13 0.14 -0.04 -0.05 -0.04 0.93 0.94 2k2bA2 LEU 7 HD23 0.10 -0.04 0.02 -0.04 0.89 0.94 2k2bA2 LYS 8 H 0.04 0.18 -0.24 -0.55 8.42 7.85 2k2bA2 LYS 8 HA 0.10 0.09 0.55 -0.75 4.32 4.31 2k2bA2 LYS 8 HB2 -0.18 0.07 -0.06 -0.04 1.87 1.66 2k2bA2 LYS 8 HB3 -0.04 -0.15 0.07 -0.04 1.79 1.63 2k2bA2 LYS 8 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.26 2k2bA2 LYS 8 HG3 0.13 0.02 -0.31 -0.04 1.46 1.26 2k2bA2 LYS 8 HD2 0.42 -0.01 -0.08 -0.04 1.69 1.98 2k2bA2 LYS 8 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2k2bA2 LYS 8 HE2 -0.43 -0.04 -0.08 -0.04 2.99 2.39 2k2bA2 LYS 8 HE3 -0.57 0.02 -0.13 -0.04 2.99 2.27 2k2bA2 ASN 9 H 0.05 0.46 0.06 -0.55 8.53 8.56 2k2bA2 ASN 9 HA 0.05 0.02 0.44 -0.75 4.76 4.52 2k2bA2 ASN 9 HB2 0.06 0.12 0.14 -0.04 2.88 3.16 2k2bA2 ASN 9 HB3 0.05 -0.04 0.02 -0.04 2.79 2.78 2k2bA2 ASN 9 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 2k2bA2 ASN 9 HD22 -0.05 -0.06 -0.01 -0.04 7.74 7.58 2k2bA2 TYR 10 H 0.19 0.23 -0.36 -0.55 8.29 7.80 2k2bA2 TYR 10 HA 0.04 0.06 0.72 -0.75 4.56 4.63 2k2bA2 TYR 10 HB2 0.03 -0.08 0.06 -0.04 3.06 3.03 2k2bA2 TYR 10 HB3 0.05 0.25 0.24 -0.04 2.98 3.48 2k2bA2 TYR 10 HD2 0.03 -0.00 0.02 -0.04 7.15 7.16 2k2bA2 TYR 10 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.74 2k2bA2 GLN 11 H -0.03 0.25 -0.23 -0.55 8.47 7.91 2k2bA2 GLN 11 HA 0.03 0.24 0.67 -0.75 4.36 4.55 2k2bA2 GLN 11 HB2 0.19 0.27 0.02 -0.04 2.15 2.59 2k2bA2 GLN 11 HB3 0.00 -0.10 0.18 -0.04 2.02 2.06 2k2bA2 GLN 11 HG2 0.01 0.08 0.06 -0.04 2.40 2.50 2k2bA2 GLN 11 HG3 -0.09 -0.28 -0.09 -0.04 2.39 1.88 2k2bA2 GLN 11 HE21 -0.14 0.12 0.01 -0.04 6.97 6.92 2k2bA2 GLN 11 HE22 -0.52 0.01 -0.11 -0.04 7.69 7.03 2k2bA2 HIS 12 H -0.09 0.12 0.10 -0.55 8.41 7.99 2k2bA2 HIS 12 HA -0.17 -0.00 0.34 -0.75 4.63 4.03 2k2bA2 HIS 12 HB2 -0.26 -0.05 -0.05 -0.04 3.26 2.87 2k2bA2 HIS 12 HB3 -0.30 0.18 0.04 -0.04 3.20 3.07 2k2bA2 HIS 12 HD2 -0.10 -0.02 0.03 -0.04 6.97 6.83 2k2bA2 HIS 12 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.65 2k2bA2 LEU 13 H -0.19 0.04 -0.07 -0.55 8.37 7.60 2k2bA2 LEU 13 HA -0.16 0.02 0.28 -0.75 4.35 3.74 2k2bA2 LEU 13 HB2 -0.25 0.18 0.07 -0.04 1.64 1.60 2k2bA2 LEU 13 HB3 -0.15 -0.02 0.15 -0.04 1.64 1.58 2k2bA2 LEU 13 HG -0.35 -0.10 -0.19 -0.04 1.64 0.96 2k2bA2 LEU 13 HD13 -0.20 -0.00 -0.02 -0.04 0.93 0.66 2k2bA2 LEU 13 HD23 -0.15 0.01 0.03 -0.04 0.89 0.73 2k2bA2 ARG 14 H -0.13 -0.03 -0.16 -0.55 8.46 7.59 2k2bA2 ARG 14 HA -0.04 0.19 0.56 -0.75 4.34 4.30 2k2bA2 ARG 14 HB2 -0.04 0.40 0.02 -0.04 1.90 2.23 2k2bA2 ARG 14 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 2k2bA2 ARG 14 HG2 0.06 -0.44 0.22 -0.04 1.67 1.46 2k2bA2 ARG 14 HG3 0.04 0.03 0.09 -0.04 1.67 1.80 2k2bA2 ARG 14 HD2 0.09 0.31 0.19 -0.04 3.22 3.76 2k2bA2 ARG 14 HD3 0.16 0.04 0.19 -0.04 3.22 3.56 2k2bA2 ASP 15 H 0.01 0.15 0.15 -0.55 8.40 8.16 2k2bA2 ASP 15 HA -0.04 0.16 0.54 -0.75 4.63 4.53 2k2bA2 ASP 15 HB2 0.04 -0.02 0.17 -0.04 2.71 2.86 2k2bA2 ASP 15 HB3 0.01 -0.06 0.10 -0.04 2.70 2.70 2k2bA2 PRO 16 HA -0.26 0.14 0.40 -0.51 4.44 4.21 2k2bA2 PRO 16 HB2 -0.05 -0.02 0.07 -0.04 2.28 2.23 2k2bA2 PRO 16 HB3 -0.17 0.12 0.07 -0.04 2.02 2.00 2k2bA2 PRO 16 HG2 -0.04 0.00 -0.03 -0.04 2.03 1.92 2k2bA2 PRO 16 HG3 -0.07 0.08 0.05 -0.04 2.03 2.06 2k2bA2 PRO 16 HD2 -0.04 0.03 0.20 -0.04 3.68 3.83 2k2bA2 PRO 16 HD3 -0.08 0.34 0.27 -0.04 3.65 4.13 2k2bA2 SER 17 H 0.01 0.12 -0.40 -0.55 8.46 7.64 2k2bA2 SER 17 HA 0.01 0.09 0.34 -0.75 4.49 4.17 2k2bA2 SER 17 HB2 0.02 -0.03 0.04 -0.04 3.95 3.95 2k2bA2 SER 17 HB3 0.00 0.06 -0.03 -0.04 3.93 3.92 2k2bA2 GLU 18 H 0.10 0.18 -0.14 -0.55 8.60 8.19 2k2bA2 GLU 18 HA 0.01 0.09 0.36 -0.75 4.29 3.99 2k2bA2 GLU 18 HB2 0.16 0.08 0.02 -0.04 2.09 2.31 2k2bA2 GLU 18 HB3 0.01 0.06 -0.10 -0.04 1.99 1.91 2k2bA2 GLU 18 HG2 0.07 0.06 -0.03 -0.04 2.34 2.41 2k2bA2 GLU 18 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 2k2bA2 TYR 19 H 0.43 0.11 -0.44 -0.55 8.29 7.83 2k2bA2 TYR 19 HA -0.34 0.05 0.34 -0.75 4.56 3.86 2k2bA2 TYR 19 HB2 -0.01 0.12 0.09 -0.04 3.06 3.22 2k2bA2 TYR 19 HB3 0.10 -0.00 -0.08 -0.04 2.98 2.95 2k2bA2 TYR 19 HD2 0.19 -0.09 -0.04 -0.04 7.15 7.18 2k2bA2 TYR 19 HE2 0.13 0.08 -0.07 -0.04 6.85 6.95 2k2bA2 MET 20 H 0.04 0.59 -0.15 -0.55 8.47 8.41 2k2bA2 MET 20 HA -0.05 -0.06 0.45 -0.75 4.52 4.11 2k2bA2 MET 20 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.15 2k2bA2 MET 20 HB3 -0.02 0.26 0.17 -0.04 2.03 2.41 2k2bA2 MET 20 HG2 -0.03 0.08 -0.15 -0.04 2.63 2.48 2k2bA2 MET 20 HG3 -0.02 -0.10 0.06 -0.04 2.56 2.46 2k2bA2 MET 20 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 2k2bA2 SER 21 H -0.06 0.27 -0.40 -0.55 8.46 7.72 2k2bA2 SER 21 HA -0.05 0.15 0.61 -0.75 4.49 4.45 2k2bA2 SER 21 HB2 -0.03 -0.07 0.04 -0.04 3.95 3.84 2k2bA2 SER 21 HB3 -0.04 0.03 0.06 -0.04 3.93 3.94 2k2bA2 GLN 22 H -0.25 0.19 -0.35 -0.55 8.47 7.53 2k2bA2 GLN 22 HA -0.05 0.01 0.48 -0.75 4.36 4.04 2k2bA2 GLN 22 HB2 -1.08 0.19 0.17 -0.04 2.15 1.38 2k2bA2 GLN 22 HB3 -0.17 -0.11 -0.05 -0.04 2.02 1.64 2k2bA2 GLN 22 HG2 -0.29 0.32 -0.20 -0.04 2.40 2.19 2k2bA2 GLN 22 HG3 -0.61 -0.09 -0.10 -0.04 2.39 1.55 2k2bA2 GLN 22 HE21 -0.09 -0.19 -0.08 -0.04 6.97 6.58 2k2bA2 GLN 22 HE22 -0.14 -0.00 -0.17 -0.04 7.69 7.33 2k2bA2 VAL 23 H -0.35 0.35 -0.15 -0.55 8.24 7.54 2k2bA2 VAL 23 HA -0.02 -0.05 0.79 -0.75 4.13 4.10 2k2bA2 VAL 23 HB 0.21 -0.02 -0.01 -0.04 2.12 2.26 2k2bA2 VAL 23 HG13 -0.00 0.05 -0.18 -0.04 0.97 0.81 2k2bA2 VAL 23 HG23 0.09 -0.11 -0.07 -0.04 0.95 0.82 2k2bA2 TYR 24 H 0.13 -0.14 0.19 -0.55 8.29 7.92 2k2bA2 TYR 24 HA -0.01 0.31 0.71 -0.75 4.56 4.82 2k2bA2 TYR 24 HB2 -0.00 0.06 0.03 -0.04 3.06 3.11 2k2bA2 TYR 24 HB3 0.01 -0.25 -0.02 -0.04 2.98 2.68 2k2bA2 TYR 24 HD2 0.02 0.17 -0.14 -0.04 7.15 7.16 2k2bA2 TYR 24 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2k2bA2 GLY 25 H 0.12 -0.18 -0.06 -0.55 8.43 7.76 2k2bA2 GLY 25 HA2 -0.04 0.13 0.44 -0.51 4.01 4.03 2k2bA2 GLY 25 HA3 0.12 0.15 0.16 -0.51 4.01 3.92 2k2bA2 ASP 26 H 0.12 0.31 0.11 -0.55 8.40 8.39 2k2bA2 ASP 26 HA 0.04 0.18 0.52 -0.75 4.63 4.63 2k2bA2 ASP 26 HB2 0.32 -0.02 0.25 -0.04 2.71 3.22 2k2bA2 ASP 26 HB3 0.23 -0.10 0.09 -0.04 2.70 2.88 2k2bA2 PRO 27 HA 0.04 0.08 0.19 -0.51 4.44 4.24 2k2bA2 PRO 27 HB2 -0.01 -0.06 -0.01 -0.04 2.28 2.16 2k2bA2 PRO 27 HB3 -0.01 0.10 0.18 -0.04 2.02 2.24 2k2bA2 PRO 27 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 2k2bA2 PRO 27 HG3 -0.04 0.34 0.11 -0.04 2.03 2.41 2k2bA2 PRO 27 HD2 0.00 -0.03 0.19 -0.04 3.68 3.80 2k2bA2 PRO 27 HD3 -0.02 0.45 0.40 -0.04 3.65 4.44 2k2bA2 LEU 28 H 0.02 0.11 -0.67 -0.55 8.37 7.29 2k2bA2 LEU 28 HA -0.05 0.08 0.34 -0.75 4.35 3.96 2k2bA2 LEU 28 HB2 -0.14 -0.01 -0.00 -0.04 1.64 1.45 2k2bA2 LEU 28 HB3 -0.19 0.02 -0.03 -0.04 1.64 1.40 2k2bA2 LEU 28 HG -0.08 0.03 -0.01 -0.04 1.64 1.54 2k2bA2 LEU 28 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.82 2k2bA2 LEU 28 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2k2bA2 ALA 29 H 0.05 0.41 -0.20 -0.55 8.40 8.11 2k2bA2 ALA 29 HA -0.08 0.04 0.36 -0.75 4.34 3.91 2k2bA2 ALA 29 HB3 0.21 0.03 0.06 -0.04 1.41 1.66 2k2bA2 TYR 30 H 0.03 0.22 -0.26 -0.55 8.29 7.73 2k2bA2 TYR 30 HA -0.33 0.03 0.30 -0.75 4.56 3.81 2k2bA2 TYR 30 HB2 -0.14 -0.02 0.01 -0.04 3.06 2.88 2k2bA2 TYR 30 HB3 -0.07 0.11 -0.15 -0.04 2.98 2.83 2k2bA2 TYR 30 HD2 -0.08 -0.05 -0.09 -0.04 7.15 6.89 2k2bA2 TYR 30 HE2 -0.05 0.00 -0.09 -0.04 6.85 6.67 2k2bA2 LEU 31 H 0.00 0.58 -0.27 -0.55 8.37 8.13 2k2bA2 LEU 31 HA -0.01 0.04 0.47 -0.75 4.35 4.11 2k2bA2 LEU 31 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 2k2bA2 LEU 31 HB3 -0.06 0.15 0.14 -0.04 1.64 1.83 2k2bA2 LEU 31 HG -0.06 -0.02 -0.21 -0.04 1.64 1.31 2k2bA2 LEU 31 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 2k2bA2 LEU 31 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2k2bA2 GLN 32 H -0.20 0.47 -0.20 -0.55 8.47 7.99 2k2bA2 GLN 32 HA -0.13 0.04 0.43 -0.75 4.36 3.95 2k2bA2 GLN 32 HB2 -0.72 0.10 0.13 -0.04 2.15 1.62 2k2bA2 GLN 32 HB3 -0.16 -0.07 0.03 -0.04 2.02 1.77 2k2bA2 GLN 32 HG2 -0.12 0.31 0.10 -0.04 2.40 2.65 2k2bA2 GLN 32 HG3 0.04 -0.08 -0.02 -0.04 2.39 2.29 2k2bA2 GLN 32 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.96 2k2bA2 GLN 32 HE22 0.01 0.01 -0.02 -0.04 7.69 7.66 2k2bA2 GLU 33 H -0.48 0.58 -0.15 -0.55 8.60 8.00 2k2bA2 GLU 33 HA -0.21 -0.05 0.51 -0.75 4.29 3.79 2k2bA2 GLU 33 HB2 -0.28 -0.01 -0.04 -0.04 2.09 1.72 2k2bA2 GLU 33 HB3 -0.56 0.01 -0.01 -0.04 1.99 1.39 2k2bA2 GLU 33 HG2 -0.67 0.07 0.14 -0.04 2.34 1.84 2k2bA2 GLU 33 HG3 -0.52 0.05 -0.34 -0.04 2.34 1.49 2k2bA2 THR 34 H -0.13 0.43 -0.38 -0.55 8.28 7.65 2k2bA2 THR 34 HA 0.06 0.04 0.48 -0.75 4.39 4.22 2k2bA2 THR 34 HB -0.10 0.22 0.18 -0.04 4.32 4.58 2k2bA2 THR 34 HG23 -0.38 -0.03 -0.12 -0.04 1.22 0.66 2k2bA2 THR 35 H -0.07 0.31 -0.22 -0.55 8.28 7.74 2k2bA2 THR 35 HA -0.04 0.09 0.55 -0.75 4.39 4.23 2k2bA2 THR 35 HB -0.02 -0.03 0.01 -0.04 4.32 4.24 2k2bA2 THR 35 HG23 -0.06 0.03 0.01 -0.04 1.22 1.17 2k2bA2 LYS 36 H -0.01 0.62 0.02 -0.55 8.42 8.50 2k2bA2 LYS 36 HA 0.07 0.04 0.45 -0.75 4.32 4.14 2k2bA2 LYS 36 HB2 0.05 -0.01 0.14 -0.04 1.87 2.01 2k2bA2 LYS 36 HB3 0.11 -0.16 0.00 -0.04 1.79 1.70 2k2bA2 LYS 36 HG2 0.09 0.17 0.09 -0.04 1.46 1.77 2k2bA2 LYS 36 HG3 0.34 -0.09 -0.06 -0.04 1.46 1.61 2k2bA2 LYS 36 HD2 0.10 -0.02 0.06 -0.04 1.69 1.79 2k2bA2 LYS 36 HD3 0.08 0.04 -0.00 -0.04 1.68 1.75 2k2bA2 LYS 36 HE2 0.08 -0.01 0.01 -0.04 2.99 3.03 2k2bA2 LYS 36 HE3 0.12 -0.00 -0.00 -0.04 2.99 3.07 2k2bA2 PHE 37 H 0.10 0.53 -0.13 -0.55 8.34 8.28 2k2bA2 PHE 37 HA 0.08 0.11 0.29 -0.75 4.62 4.35 2k2bA2 PHE 37 HB2 0.02 0.10 -0.25 -0.04 3.15 2.98 2k2bA2 PHE 37 HB3 0.03 0.17 0.10 -0.04 3.06 3.32 2k2bA2 PHE 37 HD2 0.10 0.04 0.04 -0.04 7.28 7.42 2k2bA2 PHE 37 HE2 0.02 -0.02 0.05 -0.04 7.38 7.38 2k2bA2 PHE 37 HZ -0.16 -0.03 0.05 -0.04 7.32 7.14 2k2bA2 VAL 38 H -0.00 -0.06 -0.67 -0.55 8.24 6.95 2k2bA2 VAL 38 HA -0.91 0.19 0.89 -0.75 4.13 3.55 2k2bA2 VAL 38 HB -0.00 -0.10 0.12 -0.04 2.12 2.10 2k2bA2 VAL 38 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.94 2k2bA2 VAL 38 HG23 0.16 0.08 -0.17 -0.04 0.95 0.98 2k2bA2 THR 39 H -0.04 0.25 0.14 -0.55 8.28 8.09 2k2bA2 THR 39 HA -0.01 0.15 0.64 -0.75 4.39 4.40 2k2bA2 THR 39 HB -0.34 0.16 -0.23 -0.04 4.32 3.87 2k2bA2 THR 39 HG23 0.07 -0.01 -0.16 -0.04 1.22 1.08 2k2bA2 GLU 40 H -0.52 0.23 0.09 -0.55 8.60 7.85 2k2bA2 GLU 40 HA -0.17 0.08 0.37 -0.75 4.29 3.82 2k2bA2 GLU 40 HB2 -0.09 0.37 0.33 -0.04 2.09 2.66 2k2bA2 GLU 40 HB3 -0.80 -0.06 -0.14 -0.04 1.99 0.95 2k2bA2 GLU 40 HG2 -0.26 0.11 0.01 -0.04 2.34 2.15 2k2bA2 GLU 40 HG3 -0.42 -0.41 -0.12 -0.04 2.34 1.36 2k2bA2 ARG 41 H -0.12 0.25 0.13 -0.55 8.46 8.17 2k2bA2 ARG 41 HA 0.05 0.09 0.28 -0.75 4.34 4.01 2k2bA2 ARG 41 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 2k2bA2 ARG 41 HB3 0.04 0.07 0.00 -0.04 1.80 1.88 2k2bA2 ARG 41 HG2 0.03 0.05 0.01 -0.04 1.67 1.71 2k2bA2 ARG 41 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 2k2bA2 ARG 41 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 2k2bA2 ARG 41 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2k2bA2 GLU 42 H -0.20 0.08 -0.24 -0.55 8.60 7.69 2k2bA2 GLU 42 HA 0.12 0.09 0.27 -0.75 4.29 4.02 2k2bA2 GLU 42 HB2 -0.63 -0.00 -0.04 -0.04 2.09 1.38 2k2bA2 GLU 42 HB3 0.09 0.05 -0.02 -0.04 1.99 2.07 2k2bA2 GLU 42 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 2k2bA2 GLU 42 HG3 -0.15 -0.11 0.04 -0.04 2.34 2.07 2k2bA2 TYR 43 H -0.42 0.22 -0.34 -0.55 8.29 7.20 2k2bA2 TYR 43 HA 0.37 0.22 0.86 -0.75 4.56 5.26 2k2bA2 TYR 43 HB2 0.52 0.07 -0.05 -0.04 3.06 3.56 2k2bA2 TYR 43 HB3 0.25 -0.04 0.05 -0.04 2.98 3.20 2k2bA2 TYR 43 HD2 0.22 0.02 -0.20 -0.04 7.15 7.14 2k2bA2 TYR 43 HE2 0.03 0.04 -0.19 -0.04 6.85 6.70 2k2bA2 TYR 44 H 0.38 0.29 0.04 -0.55 8.29 8.45 2k2bA2 TYR 44 HA 0.11 0.16 0.51 -0.75 4.56 4.59 2k2bA2 TYR 44 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.96 2k2bA2 TYR 44 HB3 0.03 -0.08 0.10 -0.04 2.98 2.99 2k2bA2 TYR 44 HD2 -0.10 -0.03 0.03 -0.04 7.15 7.01 2k2bA2 TYR 44 HE2 -0.89 0.05 0.02 -0.04 6.85 5.99 2k2bA2 GLU 45 H 0.34 0.16 -0.34 -0.55 8.60 8.22 2k2bA2 GLU 45 HA 0.29 0.31 0.77 -0.75 4.29 4.91 2k2bA2 GLU 45 HB2 0.16 -0.17 -0.07 -0.04 2.09 1.96 2k2bA2 GLU 45 HB3 0.14 0.03 -0.02 -0.04 1.99 2.09 2k2bA2 GLU 45 HG2 0.05 0.01 0.10 -0.04 2.34 2.46 2k2bA2 GLU 45 HG3 0.10 0.14 0.27 -0.04 2.34 2.80 2k2bA2 ASP 46 H 0.42 0.10 -0.10 -0.55 8.40 8.27 2k2bA2 ASP 46 HA -0.09 0.11 0.48 -0.75 4.63 4.37 2k2bA2 ASP 46 HB2 -0.02 0.05 -0.37 -0.04 2.71 2.33 2k2bA2 ASP 46 HB3 -0.03 0.04 -0.00 -0.04 2.70 2.66 2k2bA2 PHE 47 H -0.24 0.19 0.14 -0.55 8.34 7.87 2k2bA2 PHE 47 HA 0.12 0.02 0.48 -0.75 4.62 4.49 2k2bA2 PHE 47 HB2 0.23 0.23 0.06 -0.04 3.15 3.63 2k2bA2 PHE 47 HB3 0.14 -0.09 0.08 -0.04 3.06 3.14 2k2bA2 PHE 47 HD2 0.11 0.15 -0.05 -0.04 7.28 7.45 2k2bA2 PHE 47 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 2k2bA2 PHE 47 HZ 0.04 0.02 -0.01 -0.04 7.32 7.32 2k2bA2 GLY 48 H 0.53 0.81 0.51 -0.55 8.43 9.74 2k2bA2 GLY 48 HA2 0.22 -0.03 0.28 -0.51 4.01 3.97 2k2bA2 GLY 48 HA3 0.38 0.14 0.34 -0.51 4.01 4.37 2k2bA2 TYR 49 H 0.59 -0.01 -0.97 -0.55 8.29 7.35 2k2bA2 TYR 49 HA 0.25 0.02 0.22 -0.75 4.56 4.30 2k2bA2 TYR 49 HB2 -0.01 -0.06 -0.02 -0.04 3.06 2.93 2k2bA2 TYR 49 HB3 -0.04 -0.07 -0.12 -0.04 2.98 2.70 2k2bA2 TYR 49 HD2 -0.14 -0.13 -0.30 -0.04 7.15 6.53 2k2bA2 TYR 49 HE2 -0.25 -0.05 -0.45 -0.04 6.85 6.06 2k2bA2 GLY 50 H 0.24 0.18 0.32 -0.55 8.43 8.63 2k2bA2 GLY 50 HA2 0.23 0.21 0.76 -0.51 4.01 4.70 2k2bA2 GLY 50 HA3 0.18 -0.15 0.47 -0.51 4.01 4.00 2k2bA2 GLU 51 H 0.11 -0.05 0.26 -0.55 8.60 8.37 2k2bA2 GLU 51 HA 0.06 0.34 0.84 -0.75 4.29 4.78 2k2bA2 GLU 51 HB2 -0.10 0.06 -0.05 -0.04 2.09 1.96 2k2bA2 GLU 51 HB3 -0.02 -0.23 0.23 -0.04 1.99 1.93 2k2bA2 GLU 51 HG2 -0.06 0.01 0.15 -0.04 2.34 2.41 2k2bA2 GLU 51 HG3 -0.13 0.12 0.10 -0.04 2.34 2.38 2k2bA2 CYS 52 H 0.01 -0.11 0.30 -0.55 8.50 8.16 2k2bA2 CYS 52 HA 0.03 0.20 0.62 -0.75 4.58 4.68 2k2bA2 CYS 52 HB2 -0.02 -0.12 0.34 -0.04 2.97 3.13 2k2bA2 CYS 52 HB3 -0.00 0.32 0.16 -0.04 2.97 3.40 2k2bA2 PHE 53 H 0.15 -0.27 0.12 -0.55 8.34 7.78 2k2bA2 PHE 53 HA -0.13 0.27 0.53 -0.75 4.62 4.54 2k2bA2 PHE 53 HB2 -0.11 0.36 0.30 -0.04 3.15 3.65 2k2bA2 PHE 53 HB3 -0.14 -0.36 0.12 -0.04 3.06 2.63 2k2bA2 PHE 53 HD2 -0.26 -0.00 -0.31 -0.04 7.28 6.67 2k2bA2 PHE 53 HE2 -0.25 0.09 -0.01 -0.04 7.38 7.17 2k2bA2 PHE 53 HZ -0.30 0.03 -0.06 -0.04 7.32 6.94 2k2bA2 ASN 54 H 0.15 -0.19 -0.57 -0.55 8.53 7.38 2k2bA2 ASN 54 HA 0.35 0.02 0.16 -0.75 4.76 4.53 2k2bA2 ASN 54 HB2 0.21 -0.24 -0.88 -0.04 2.88 1.93 2k2bA2 ASN 54 HB3 0.15 0.35 -0.37 -0.04 2.79 2.88 2k2bA2 ASN 54 HD21 0.20 0.25 -0.09 -0.04 7.03 7.35 2k2bA2 ASN 54 HD22 0.13 -0.10 0.01 -0.04 7.74 7.73 2k2bA2 SER 55 H 0.11 0.06 0.12 -0.55 8.46 8.20 2k2bA2 SER 55 HA 0.14 0.06 0.74 -0.75 4.49 4.68 2k2bA2 SER 55 HB2 0.04 0.05 0.02 -0.04 3.95 4.02 2k2bA2 SER 55 HB3 0.04 0.07 0.12 -0.04 3.93 4.12 2k2bA2 THR 56 H 0.10 -0.09 -0.05 -0.55 8.28 7.70 2k2bA2 THR 56 HA 0.04 0.15 0.70 -0.75 4.39 4.52 2k2bA2 THR 56 HB 0.15 -0.02 0.15 -0.04 4.32 4.56 2k2bA2 THR 56 HG23 0.20 -0.02 0.02 -0.04 1.22 1.38 2k2bA2 GLU 57 H 0.05 0.15 0.16 -0.55 8.60 8.41 2k2bA2 GLU 57 HA -0.01 0.20 0.91 -0.75 4.29 4.63 2k2bA2 GLU 57 HB2 -0.03 0.04 0.02 -0.04 2.09 2.08 2k2bA2 GLU 57 HB3 0.00 0.12 -0.20 -0.04 1.99 1.88 2k2bA2 GLU 57 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 2k2bA2 GLU 57 HG3 -0.03 -0.04 -0.17 -0.04 2.34 2.06 2k2bA2 SER 58 H -0.18 0.15 0.19 -0.55 8.46 8.07 2k2bA2 SER 58 HA -0.31 0.18 0.78 -0.75 4.49 4.39 2k2bA2 SER 58 HB2 -1.96 0.10 -0.01 -0.04 3.95 2.05 2k2bA2 SER 58 HB3 -0.61 -0.10 0.02 -0.04 3.93 3.20 2k2bA2 GLU 59 H -0.15 0.16 0.16 -0.55 8.60 8.22 2k2bA2 GLU 59 HA -0.06 0.23 0.86 -0.75 4.29 4.57 2k2bA2 GLU 59 HB2 -0.04 -0.00 0.06 -0.04 2.09 2.06 2k2bA2 GLU 59 HB3 -0.02 0.02 0.12 -0.04 1.99 2.06 2k2bA2 GLU 59 HG2 -0.03 0.06 -0.07 -0.04 2.34 2.26 2k2bA2 GLU 59 HG3 -0.05 -0.05 -0.22 -0.04 2.34 1.97 2k2bA2 VAL 60 H -0.12 0.09 0.07 -0.55 8.24 7.73 2k2bA2 VAL 60 HA -0.00 0.19 0.80 -0.75 4.13 4.36 2k2bA2 VAL 60 HB 0.00 0.05 -0.19 -0.04 2.12 1.94 2k2bA2 VAL 60 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 2k2bA2 VAL 60 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 2k2bA2 GLN 61 H 0.03 0.17 0.12 -0.55 8.47 8.24 2k2bA2 GLN 61 HA 0.06 0.08 0.30 -0.75 4.36 4.04 2k2bA2 GLN 61 HB2 0.06 0.14 0.16 -0.04 2.15 2.46 2k2bA2 GLN 61 HB3 0.05 -0.07 0.01 -0.04 2.02 1.97 2k2bA2 GLN 61 HG2 0.12 -0.10 -0.59 -0.04 2.40 1.78 2k2bA2 GLN 61 HG3 0.22 0.08 -0.05 -0.04 2.39 2.60 2k2bA2 GLN 61 HE21 0.15 -0.03 -0.06 -0.04 6.97 6.99 2k2bA2 GLN 61 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 2k2bA2 CYS 62 H 0.01 -0.05 -0.63 -0.55 8.50 7.28 2k2bA2 CYS 62 HA 0.08 0.21 0.77 -0.75 4.58 4.89 2k2bA2 CYS 62 HB2 -0.05 -0.27 0.09 -0.04 2.97 2.70 2k2bA2 CYS 62 HB3 -0.18 0.11 -0.09 -0.04 2.97 2.77 2k2bA2 GLU 63 H -0.06 -0.07 0.19 -0.55 8.60 8.12 2k2bA2 GLU 63 HA -0.26 0.25 0.45 -0.75 4.29 3.98 2k2bA2 GLU 63 HB2 -0.77 0.01 0.12 -0.04 2.09 1.40 2k2bA2 GLU 63 HB3 -0.46 0.10 0.20 -0.04 1.99 1.79 2k2bA2 GLU 63 HG2 -0.11 -0.42 0.33 -0.04 2.34 2.09 2k2bA2 GLU 63 HG3 -0.17 0.22 0.23 -0.04 2.34 2.57 2k2bA2 LEU 64 H -0.08 0.01 0.06 -0.55 8.37 7.81 2k2bA2 LEU 64 HA -0.01 0.09 0.26 -0.75 4.35 3.94 2k2bA2 LEU 64 HB2 -0.01 -0.08 -0.22 -0.04 1.64 1.29 2k2bA2 LEU 64 HB3 0.03 0.14 -0.25 -0.04 1.64 1.51 2k2bA2 LEU 64 HG 0.03 0.02 0.09 -0.04 1.64 1.75 2k2bA2 LEU 64 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2k2bA2 LEU 64 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2k2bA2 ILE 65 H -0.02 -0.03 -0.57 -0.55 8.25 7.09 2k2bA2 ILE 65 HA 0.33 -0.08 0.14 -0.75 4.18 3.82 2k2bA2 ILE 65 HB 0.23 -0.12 0.04 -0.04 1.89 1.99 2k2bA2 ILE 65 HG12 0.09 -0.02 -0.59 -0.04 1.49 0.92 2k2bA2 ILE 65 HG13 0.12 0.08 -0.02 -0.04 1.21 1.35 2k2bA2 ILE 65 HG23 0.28 0.02 -0.23 -0.04 0.93 0.96 2k2bA2 ILE 65 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.91 2k2bA2 THR 66 H 0.19 0.64 -0.29 -0.55 8.28 8.27 2k2bA2 THR 66 HA 0.09 0.07 0.35 -0.75 4.39 4.14 2k2bA2 THR 66 HB 0.17 -0.00 0.05 -0.04 4.32 4.50 2k2bA2 THR 66 HG23 0.08 -0.03 0.01 -0.04 1.22 1.23 2k2bA2 GLY 67 H 0.28 0.13 -0.32 -0.55 8.43 7.97 2k2bA2 GLY 67 HA2 0.04 0.05 0.30 -0.51 4.01 3.89 2k2bA2 GLY 67 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 2k2bA2 GLU 68 H -0.02 0.18 0.07 -0.55 8.60 8.27 2k2bA2 GLU 68 HA -0.06 0.04 0.24 -0.75 4.29 3.75 2k2bA2 GLU 68 HB2 -0.10 0.07 0.06 -0.04 2.09 2.08 2k2bA2 GLU 68 HB3 -0.08 0.01 -0.03 -0.04 1.99 1.86 2k2bA2 GLU 68 HG2 -0.13 -0.07 -0.25 -0.04 2.34 1.85 2k2bA2 GLU 68 HG3 -0.19 -0.15 -0.85 -0.04 2.34 1.11 2k2bA2 PHE 69 H 0.09 0.05 -1.04 -0.55 8.34 6.89 2k2bA2 PHE 69 HA 0.28 0.20 0.76 -0.75 4.62 5.11 2k2bA2 PHE 69 HB2 0.11 -0.11 -0.04 -0.04 3.15 3.07 2k2bA2 PHE 69 HB3 0.14 -0.03 0.07 -0.04 3.06 3.20 2k2bA2 PHE 69 HD2 0.07 -0.07 0.05 -0.04 7.28 7.29 2k2bA2 PHE 69 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.35 2k2bA2 PHE 69 HZ -0.06 0.02 -0.08 -0.04 7.32 7.16 2k2bA2 ASP 70 H 0.10 -0.08 -0.19 -0.55 8.40 7.69 2k2bA2 ASP 70 HA -0.20 0.32 0.83 -0.75 4.63 4.82 2k2bA2 ASP 70 HB2 -0.08 0.05 0.04 -0.04 2.71 2.68 2k2bA2 ASP 70 HB3 0.13 0.12 -0.03 -0.04 2.70 2.89 2k2bA2 PRO 71 HA -0.09 0.26 0.32 -0.51 4.44 4.42 2k2bA2 PRO 71 HB2 -0.12 0.02 -0.00 -0.04 2.28 2.14 2k2bA2 PRO 71 HB3 -0.09 0.03 0.11 -0.04 2.02 2.03 2k2bA2 PRO 71 HG2 -0.33 0.05 0.04 -0.04 2.03 1.74 2k2bA2 PRO 71 HG3 -0.23 0.07 0.03 -0.04 2.03 1.85 2k2bA2 PRO 71 HD2 -0.59 0.10 0.12 -0.04 3.68 3.27 2k2bA2 PRO 71 HD3 -0.84 0.21 0.23 -0.04 3.65 3.21 2k2bA2 LYS 72 H -0.08 -0.08 -0.96 -0.55 8.42 6.75 2k2bA2 LYS 72 HA -0.03 0.21 0.67 -0.75 4.32 4.42 2k2bA2 LYS 72 HB2 -0.02 0.02 -0.05 -0.04 1.87 1.78 2k2bA2 LYS 72 HB3 -0.01 -0.11 0.04 -0.04 1.79 1.67 2k2bA2 LYS 72 HG2 -0.01 0.02 -0.23 -0.04 1.46 1.20 2k2bA2 LYS 72 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 2k2bA2 LYS 72 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2k2bA2 LYS 72 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 2k2bA2 LYS 72 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 2k2bA2 LYS 72 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2k2bA2 LEU 73 H -0.02 0.01 0.00 -0.55 8.37 7.82 2k2bA2 LEU 73 HA -0.02 0.13 0.48 -0.75 4.35 4.19 2k2bA2 LEU 73 HB2 -0.01 -0.13 0.14 -0.04 1.64 1.61 2k2bA2 LEU 73 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 2k2bA2 LEU 73 HG -0.01 0.06 0.05 -0.04 1.64 1.70 2k2bA2 LEU 73 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 2k2bA2 LEU 73 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 2k2bA2 LEU 74 H -0.04 0.25 -0.19 -0.55 8.37 7.84 2k2bA2 LEU 74 HA -0.04 0.23 0.83 -0.75 4.35 4.62 2k2bA2 LEU 74 HB2 -0.08 -0.17 -0.00 -0.04 1.64 1.35 2k2bA2 LEU 74 HB3 -0.10 0.03 -0.00 -0.04 1.64 1.53 2k2bA2 LEU 74 HG -0.11 0.02 -0.04 -0.04 1.64 1.48 2k2bA2 LEU 74 HD13 -0.36 -0.00 -0.04 -0.04 0.93 0.48 2k2bA2 LEU 74 HD23 -0.13 -0.00 -0.36 -0.04 0.89 0.35 2k2bA2 PRO 75 HA -0.00 0.17 0.55 -0.51 4.44 4.65 2k2bA2 PRO 75 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 2k2bA2 PRO 75 HB3 -0.00 0.11 -0.00 -0.04 2.02 2.08 2k2bA2 PRO 75 HG2 0.02 -0.03 0.13 -0.04 2.03 2.11 2k2bA2 PRO 75 HG3 0.00 0.05 0.03 -0.04 2.03 2.08 2k2bA2 PRO 75 HD2 0.00 0.03 0.12 -0.04 3.68 3.80 2k2bA2 PRO 75 HD3 -0.01 0.42 -0.12 -0.04 3.65 3.90 2k2bA2 TYR 76 H 0.04 0.35 0.18 -0.55 8.29 8.31 2k2bA2 TYR 76 HA -0.02 0.10 0.48 -0.75 4.56 4.36 2k2bA2 TYR 76 HB2 -0.05 0.14 -0.21 -0.04 3.06 2.91 2k2bA2 TYR 76 HB3 -0.09 -0.00 -0.09 -0.04 2.98 2.76 2k2bA2 TYR 76 HD2 -0.03 0.06 0.07 -0.04 7.15 7.21 2k2bA2 TYR 76 HE2 0.04 -0.03 0.06 -0.04 6.85 6.88 2k2bA2 ASP 77 H -1.41 0.13 0.14 -0.55 8.40 6.72 2k2bA2 ASP 77 HA -0.22 0.12 0.43 -0.75 4.63 4.21 2k2bA2 ASP 77 HB2 -0.53 -0.04 0.12 -0.04 2.71 2.21 2k2bA2 ASP 77 HB3 -0.20 -0.04 0.15 -0.04 2.70 2.56 2k2bA2 LYS 78 H -0.08 0.18 0.19 -0.55 8.42 8.15 2k2bA2 LYS 78 HA 0.01 0.13 0.28 -0.75 4.32 3.99 2k2bA2 LYS 78 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 2k2bA2 LYS 78 HB3 -0.01 0.05 0.10 -0.04 1.79 1.89 2k2bA2 LYS 78 HG2 -0.02 0.07 0.07 -0.04 1.46 1.54 2k2bA2 LYS 78 HG3 -0.05 -0.05 0.14 -0.04 1.46 1.46 2k2bA2 LYS 78 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.63 2k2bA2 LYS 78 HD3 -0.03 0.03 0.03 -0.04 1.68 1.66 2k2bA2 LYS 78 HE2 -0.03 0.02 0.02 -0.04 2.99 2.95 2k2bA2 LYS 78 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 2k2bA2 ARG 79 H -0.01 -0.01 -0.50 -0.55 8.46 7.40 2k2bA2 ARG 79 HA 0.06 0.11 0.43 -0.75 4.34 4.19 2k2bA2 ARG 79 HB2 0.15 -0.09 0.11 -0.04 1.90 2.03 2k2bA2 ARG 79 HB3 0.15 0.10 0.01 -0.04 1.80 2.02 2k2bA2 ARG 79 HG2 0.06 0.05 0.01 -0.04 1.67 1.74 2k2bA2 ARG 79 HG3 0.02 -0.10 0.03 -0.04 1.67 1.57 2k2bA2 ARG 79 HD2 0.12 -0.00 0.03 -0.04 3.22 3.32 2k2bA2 ARG 79 HD3 0.13 0.05 0.01 -0.04 3.22 3.37 2k2bA2 LEU 80 H 0.14 0.09 -0.01 -0.55 8.37 8.05 2k2bA2 LEU 80 HA -0.37 0.14 0.46 -0.75 4.35 3.82 2k2bA2 LEU 80 HB2 -0.13 0.00 0.12 -0.04 1.64 1.60 2k2bA2 LEU 80 HB3 0.11 0.00 0.03 -0.04 1.64 1.73 2k2bA2 LEU 80 HG -0.56 -0.01 -0.16 -0.04 1.64 0.87 2k2bA2 LEU 80 HD13 -0.58 0.01 0.09 -0.04 0.93 0.41 2k2bA2 LEU 80 HD23 -0.43 0.01 -0.04 -0.04 0.89 0.39 2k2bA2 ALA 81 H 0.02 0.38 -0.33 -0.55 8.40 7.93 2k2bA2 ALA 81 HA -0.02 0.06 0.29 -0.75 4.34 3.91 2k2bA2 ALA 81 HB3 0.02 0.02 -0.03 -0.04 1.41 1.39 2k2bA2 TRP 82 H 0.13 0.57 -0.26 -0.55 7.97 7.87 2k2bA2 TRP 82 HA 0.02 -0.03 0.37 -0.75 4.62 4.22 2k2bA2 TRP 82 HB2 -0.02 0.00 0.17 -0.04 3.23 3.35 2k2bA2 TRP 82 HB3 -0.09 0.16 0.23 -0.04 3.23 3.49 2k2bA2 TRP 82 HD1 0.05 -0.00 0.06 -0.04 7.22 7.28 2k2bA2 TRP 82 HE1 0.09 -0.02 0.01 -0.04 10.20 10.24 2k2bA2 TRP 82 HE3 0.17 0.08 -0.03 -0.04 7.59 7.78 2k2bA2 TRP 82 HZ2 0.07 -0.04 -0.01 -0.04 7.44 7.42 2k2bA2 TRP 82 HZ3 0.05 -0.04 -0.09 -0.04 7.13 7.02 2k2bA2 TRP 82 HH2 -0.17 -0.06 -0.06 -0.04 7.19 6.86 2k2bA2 HIS 83 H -0.18 0.41 -0.30 -0.55 8.41 7.79 2k2bA2 HIS 83 HA -0.40 -0.02 0.41 -0.75 4.63 3.87 2k2bA2 HIS 83 HB2 0.27 0.05 0.23 -0.04 3.26 3.78 2k2bA2 HIS 83 HB3 0.17 0.00 0.06 -0.04 3.20 3.39 2k2bA2 HIS 83 HD2 -0.06 -0.15 -0.07 -0.04 6.97 6.65 2k2bA2 HIS 83 HE1 0.07 -0.07 -0.06 -0.04 7.75 7.65 2k2bA2 PHE 84 H 0.56 0.51 0.05 -0.55 8.34 8.90 2k2bA2 PHE 84 HA 0.26 -0.03 0.35 -0.75 4.62 4.44 2k2bA2 PHE 84 HB2 0.07 0.10 0.09 -0.04 3.15 3.36 2k2bA2 PHE 84 HB3 0.22 -0.04 0.09 -0.04 3.06 3.29 2k2bA2 PHE 84 HD2 -0.01 0.05 0.06 -0.04 7.28 7.33 2k2bA2 PHE 84 HE2 -0.12 -0.00 -0.05 -0.04 7.38 7.17 2k2bA2 PHE 84 HZ 0.06 0.02 -0.05 -0.04 7.32 7.32 2k2bA2 LYS 85 H 0.15 0.61 -0.31 -0.55 8.42 8.31 2k2bA2 LYS 85 HA 0.23 -0.01 0.51 -0.75 4.32 4.29 2k2bA2 LYS 85 HB2 0.12 0.05 0.03 -0.04 1.87 2.03 2k2bA2 LYS 85 HB3 0.12 0.02 0.14 -0.04 1.79 2.03 2k2bA2 LYS 85 HG2 0.20 -0.02 -0.43 -0.04 1.46 1.17 2k2bA2 LYS 85 HG3 0.49 0.01 -0.09 -0.04 1.46 1.83 2k2bA2 LYS 85 HD2 0.27 -0.01 -0.07 -0.04 1.69 1.83 2k2bA2 LYS 85 HD3 0.19 -0.03 -0.09 -0.04 1.68 1.72 2k2bA2 LYS 85 HE2 0.38 0.01 0.00 -0.04 2.99 3.34 2k2bA2 LYS 85 HE3 0.34 -0.01 -0.06 -0.04 2.99 3.22 2k2bA2 GLU 86 H -0.27 0.74 -0.05 -0.55 8.60 8.48 2k2bA2 GLU 86 HA -0.22 -0.04 0.26 -0.75 4.29 3.53 2k2bA2 GLU 86 HB2 -0.83 0.21 0.23 -0.04 2.09 1.65 2k2bA2 GLU 86 HB3 -1.35 0.02 0.11 -0.04 1.99 0.74 2k2bA2 GLU 86 HG2 -0.46 -0.09 0.06 -0.04 2.34 1.81 2k2bA2 GLU 86 HG3 -0.43 0.04 0.09 -0.04 2.34 1.99 2k2bA2 PHE 87 H -0.59 0.41 -0.27 -0.55 8.34 7.33 2k2bA2 PHE 87 HA -1.28 0.05 0.53 -0.75 4.62 3.16 2k2bA2 PHE 87 HB2 -0.36 0.07 0.16 -0.04 3.15 2.98 2k2bA2 PHE 87 HB3 -0.42 -0.09 0.02 -0.04 3.06 2.53 2k2bA2 PHE 87 HD2 -0.57 0.03 -0.12 -0.04 7.28 6.58 2k2bA2 PHE 87 HE2 -0.23 0.01 -0.15 -0.04 7.38 6.97 2k2bA2 PHE 87 HZ -0.01 -0.11 -0.11 -0.04 7.32 7.05 2k2bA2 CYS 88 H -0.02 0.57 0.08 -0.55 8.50 8.58 2k2bA2 CYS 88 HA -0.12 -0.03 0.76 -0.75 4.58 4.43 2k2bA2 CYS 88 HB2 -0.66 -0.06 0.08 -0.04 2.97 2.29 2k2bA2 CYS 88 HB3 -0.03 0.21 0.20 -0.04 2.97 3.30 2k2bA2 TYR 89 H 0.16 0.29 0.31 -0.55 8.29 8.50 2k2bA2 TYR 89 HA 0.03 0.03 0.37 -0.75 4.56 4.24 2k2bA2 TYR 89 HB2 0.10 0.19 0.16 -0.04 3.06 3.48 2k2bA2 TYR 89 HB3 0.06 -0.08 0.16 -0.04 2.98 3.08 2k2bA2 TYR 89 HD2 0.06 -0.02 -0.02 -0.04 7.15 7.13 2k2bA2 TYR 89 HE2 0.04 -0.02 0.00 -0.04 6.85 6.83 2k2bA2 LYS 90 H -0.01 0.06 -0.93 -0.55 8.42 6.99 2k2bA2 LYS 90 HA 0.01 -0.17 0.30 -0.75 4.32 3.71 2k2bA2 LYS 90 HB2 -0.03 0.22 0.01 -0.04 1.87 2.03 2k2bA2 LYS 90 HB3 0.01 0.01 -0.17 -0.04 1.79 1.60 2k2bA2 LYS 90 HG2 0.03 0.26 -0.23 -0.04 1.46 1.48 2k2bA2 LYS 90 HG3 0.06 -0.26 -0.06 -0.04 1.46 1.16 2k2bA2 LYS 90 HD2 0.32 -0.12 0.02 -0.04 1.69 1.87 2k2bA2 LYS 90 HD3 0.28 -0.06 -0.03 -0.04 1.68 1.84 2k2bA2 LYS 90 HE2 0.06 -0.10 -0.16 -0.04 2.99 2.75 2k2bA2 LYS 90 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 2k2bA2 THR 91 H -0.01 0.02 0.20 -0.55 8.28 7.94 2k2bA2 THR 91 HA -0.12 0.11 0.52 -0.75 4.39 4.15 2k2bA2 THR 91 HB -0.04 -0.04 0.07 -0.04 4.32 4.27 2k2bA2 THR 91 HG23 -0.07 0.00 0.06 -0.04 1.22 1.18 2k2bA2 SER 92 H 0.01 -0.07 -0.15 -0.55 8.46 7.70 2k2bA2 SER 92 HA -0.01 -0.04 0.47 -0.75 4.49 4.16 2k2bA2 SER 92 HB2 0.04 -0.08 0.04 -0.04 3.95 3.91 2k2bA2 SER 92 HB3 0.05 0.02 -0.03 -0.04 3.93 3.93 2k2bA2 ALA 93 H -0.05 -0.01 0.11 -0.55 8.40 7.91 2k2bA2 ALA 93 HA -0.13 0.15 0.43 -0.75 4.34 4.04 2k2bA2 ALA 93 HB3 -0.30 -0.03 0.12 -0.04 1.41 1.16 2k2bA2 HIS 94 H -0.54 0.03 0.14 -0.55 8.41 7.49 2k2bA2 HIS 94 HA 0.04 0.31 0.49 -0.75 4.63 4.71 2k2bA2 HIS 94 HB2 0.03 0.01 0.16 -0.04 3.26 3.42 2k2bA2 HIS 94 HB3 0.02 0.11 0.15 -0.04 3.20 3.44 2k2bA2 HIS 94 HD2 0.01 -0.00 0.06 -0.04 6.97 6.99 2k2bA2 HIS 94 HE1 0.00 -0.04 0.04 -0.04 7.75 7.71 2k2bA2 GLY 95 H 0.12 0.29 -0.01 -0.55 8.43 8.28 2k2bA2 GLY 95 HA2 0.05 -0.02 0.28 -0.51 4.01 3.82 2k2bA2 GLY 95 HA3 0.08 -0.00 0.38 -0.51 4.01 3.96 2k2bA2 ILE 96 H 0.04 0.39 -0.45 -0.55 8.25 7.69 2k2bA2 ILE 96 HA 0.03 0.17 0.93 -0.75 4.18 4.56 2k2bA2 ILE 96 HB 0.00 0.01 0.00 -0.04 1.89 1.86 2k2bA2 ILE 96 HG12 0.01 0.02 -0.13 -0.04 1.49 1.35 2k2bA2 ILE 96 HG13 -0.00 0.17 -0.39 -0.04 1.21 0.95 2k2bA2 ILE 96 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 2k2bA2 ILE 96 HD13 -0.03 -0.06 -0.02 -0.04 0.88 0.72 2k2bA2 PRO 97 HA 0.10 0.02 0.24 -0.51 4.44 4.28 2k2bA2 PRO 97 HB2 0.08 0.17 -0.11 -0.04 2.28 2.38 2k2bA2 PRO 97 HB3 0.07 -0.43 0.26 -0.04 2.02 1.88 2k2bA2 PRO 97 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 2k2bA2 PRO 97 HG3 0.04 -0.03 0.08 -0.04 2.03 2.08 2k2bA2 PRO 97 HD2 0.03 0.06 0.25 -0.04 3.68 3.98 2k2bA2 PRO 97 HD3 0.03 0.25 0.25 -0.04 3.65 4.15 2k2bA2 MET 98 H 0.16 0.17 0.10 -0.55 8.47 8.35 2k2bA2 MET 98 HA 0.12 0.18 0.88 -0.75 4.52 4.94 2k2bA2 MET 98 HB2 0.21 -0.03 0.28 -0.04 2.15 2.57 2k2bA2 MET 98 HB3 0.17 -0.08 0.20 -0.04 2.03 2.27 2k2bA2 MET 98 HG2 0.19 0.14 -0.01 -0.04 2.63 2.90 2k2bA2 MET 98 HG3 0.14 0.12 0.11 -0.04 2.56 2.88 2k2bA2 MET 98 HE3 0.10 -0.02 0.04 -0.04 2.10 2.18 2k2bA2 ILE 99 H 0.25 0.09 0.18 -0.55 8.25 8.22 2k2bA2 ILE 99 HA 0.18 0.18 0.79 -0.75 4.18 4.57 2k2bA2 ILE 99 HB 0.51 0.00 0.12 -0.04 1.89 2.48 2k2bA2 ILE 99 HG12 0.16 0.04 0.07 -0.04 1.49 1.73 2k2bA2 ILE 99 HG13 0.33 -0.03 0.01 -0.04 1.21 1.48 2k2bA2 ILE 99 HG23 0.43 -0.02 -0.05 -0.04 0.93 1.25 2k2bA2 ILE 99 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 2k2bA2 GLY 100 H 0.25 0.04 0.09 -0.55 8.43 8.27 2k2bA2 GLY 100 HA2 0.13 0.11 0.75 -0.51 4.01 4.50 2k2bA2 GLY 100 HA3 0.20 0.10 0.22 -0.51 4.01 4.02 2k2bA2 GLU 101 H 0.10 0.03 0.13 -0.55 8.60 8.31 2k2bA2 GLU 101 HA 0.07 0.09 0.49 -0.75 4.29 4.19 2k2bA2 GLU 101 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 2k2bA2 GLU 101 HB3 0.02 0.04 -0.05 -0.04 1.99 1.96 2k2bA2 GLU 101 HG2 0.04 0.06 -0.02 -0.04 2.34 2.38 2k2bA2 GLU 101 HG3 0.05 -0.04 0.01 -0.04 2.34 2.31 2k2bA2 ALA 102 H 0.05 0.15 0.08 -0.55 8.40 8.14 2k2bA2 ALA 102 HA -0.08 0.20 0.83 -0.75 4.34 4.54 2k2bA2 ALA 102 HB3 0.10 -0.00 -0.26 -0.04 1.41 1.21 2k2bA2 PRO 103 HA -0.04 0.08 0.36 -0.51 4.44 4.32 2k2bA2 PRO 103 HB2 -0.08 -0.03 0.15 -0.04 2.28 2.28 2k2bA2 PRO 103 HB3 -0.06 -0.00 0.09 -0.04 2.02 2.01 2k2bA2 PRO 103 HG2 -0.21 -0.03 -0.06 -0.04 2.03 1.69 2k2bA2 PRO 103 HG3 -0.13 0.02 0.04 -0.04 2.03 1.91 2k2bA2 PRO 103 HD2 -0.34 0.13 0.13 -0.04 3.68 3.56 2k2bA2 PRO 103 HD3 -0.10 0.15 -0.17 -0.04 3.65 3.49 2k2bA2 LEU 104 H -0.04 0.14 0.17 -0.55 8.37 8.10 2k2bA2 LEU 104 HA -0.04 0.18 0.89 -0.75 4.35 4.63 2k2bA2 LEU 104 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 2k2bA2 LEU 104 HB3 -0.00 0.12 -0.08 -0.04 1.64 1.63 2k2bA2 LEU 104 HG 0.03 -0.03 -0.20 -0.04 1.64 1.39 2k2bA2 LEU 104 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2k2bA2 LEU 104 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.88 2k2bA2 GLU 105 H -0.01 0.17 0.13 -0.55 8.60 8.34 2k2bA2 GLU 105 HA 0.02 0.08 0.72 -0.75 4.29 4.35 2k2bA2 GLU 105 HB2 0.06 -0.00 0.03 -0.04 2.09 2.14 2k2bA2 GLU 105 HB3 0.02 0.02 0.06 -0.04 1.99 2.06 2k2bA2 GLU 105 HG2 -0.00 -0.00 0.11 -0.04 2.34 2.40 2k2bA2 GLU 105 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 2k2bA2 HIS 106 H 0.12 0.11 0.19 -0.55 8.41 8.28 2k2bA2 HIS 106 HA 0.00 0.25 0.86 -0.75 4.63 4.98 2k2bA2 HIS 106 HB2 -0.00 0.04 -0.04 -0.04 3.26 3.22 2k2bA2 HIS 106 HB3 0.01 -0.01 0.03 -0.04 3.20 3.19 2k2bA2 HIS 106 HD2 -0.00 0.04 0.01 -0.04 6.97 6.97 2k2bA2 HIS 106 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 2k2bA2 HIS 107 H 0.13 -0.03 0.04 -0.55 8.41 8.00 2k2bA2 HIS 107 HA -0.12 0.16 0.81 -0.75 4.63 4.72 2k2bA2 HIS 107 HB2 -0.02 -0.02 0.07 -0.04 3.26 3.26 2k2bA2 HIS 107 HB3 -0.00 -0.04 0.17 -0.04 3.20 3.29 2k2bA2 HIS 107 HD2 0.02 -0.05 -0.18 -0.04 6.97 6.71 2k2bA2 HIS 107 HE1 -0.09 -0.01 -0.00 -0.04 7.75 7.60 2k2bA2 HIS 108 H -0.36 0.20 0.04 -0.55 8.41 7.74 2k2bA2 HIS 108 HA -0.18 0.01 0.29 -0.75 4.63 3.99 2k2bA2 HIS 108 HB2 -0.14 0.05 0.00 -0.04 3.26 3.14 2k2bA2 HIS 108 HB3 -0.17 0.02 0.05 -0.04 3.20 3.06 2k2bA2 HIS 108 HD2 -0.05 0.09 -0.36 -0.04 6.97 6.61 2k2bA2 HIS 108 HE1 -0.13 -0.00 0.02 -0.04 7.75 7.59 2k2bA2 HIS 109 H -0.18 0.07 0.15 -0.55 8.41 7.91 2k2bA2 HIS 109 HA 0.08 0.05 0.42 -0.75 4.63 4.44 2k2bA2 HIS 109 HB2 0.04 -0.02 0.11 -0.04 3.26 3.35 2k2bA2 HIS 109 HB3 0.10 0.02 0.01 -0.04 3.20 3.28 2k2bA2 HIS 109 HD2 0.09 0.12 -0.00 -0.04 6.97 7.13 2k2bA2 HIS 109 HE1 0.06 -0.01 0.03 -0.04 7.75 7.78 2k2bA2 HIS 110 H 0.20 0.16 0.16 -0.55 8.41 8.39 2k2bA2 HIS 110 HA -0.04 0.12 0.89 -0.75 4.63 4.84 2k2bA2 HIS 110 HB2 -0.01 0.09 -0.07 -0.04 3.26 3.23 2k2bA2 HIS 110 HB3 0.03 -0.02 0.15 -0.04 3.20 3.32 2k2bA2 HIS 110 HD2 0.04 -0.02 -0.09 -0.04 6.97 6.86 2k2bA2 HIS 110 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 2k2bA2 HIS 111 H -0.55 0.16 0.03 -0.55 8.41 7.51 2k2bA2 HIS 111 HA -0.19 0.19 0.36 -0.75 4.63 4.23 2k2bA2 HIS 111 HB2 -0.05 0.01 0.06 -0.04 3.26 3.24 2k2bA2 HIS 111 HB3 -0.03 0.09 -0.05 -0.04 3.20 3.16 2k2bA2 HIS 111 HD2 0.03 -0.00 -0.18 -0.04 6.97 6.77 2k2bA2 HIS 111 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70