============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 -12.592 10.166 15.196 -99.200 -91.000 TYR 17 0.840 -0.405 16.020 -0.046 -99.200 -91.000 PHE 29 1.000 4.432 9.059 17.923 -99.200 -91.000 TYR 33 0.840 11.783 -2.414 16.959 -99.200 -91.000 TRP 34 1.040 4.875 0.476 11.479 -99.200 -91.000 TRP6 34 1.020 7.016 1.380 11.054 -99.200 -91.000 HIS 36 0.900 1.008 -2.585 13.292 -99.200 -91.000 TYR 42 0.840 1.357 -4.405 1.895 -99.200 -91.000 PHE 52 1.000 2.314 -9.653 -0.832 -99.200 -91.000 PHE 58 1.000 8.425 -14.418 2.925 -99.200 -91.000 TRP 64 1.040 8.203 4.067 4.852 -99.200 -91.000 TRP6 64 1.020 8.210 5.857 3.319 -99.200 -91.000 PHE 67 1.000 5.285 -7.545 1.068 -99.200 -91.000 HIS 83 0.900 15.923 18.088 -12.394 -99.200 -91.000 HIS 98 0.900 -2.855 10.053 -0.645 -99.200 -91.000 HIS 101 0.900 7.549 5.833 -2.699 -99.200 -91.000 PHE 103 1.000 12.469 0.419 -4.467 -99.200 -91.000 TYR 114 0.840 2.028 -2.440 -4.103 -99.200 -91.000 PHE 123 1.000 1.676 -4.800 7.827 -99.200 -91.000 HIS 127 0.900 -8.811 -15.300 13.611 -99.200 -91.000 TYR 134 0.840 -18.221 -11.932 4.788 -99.200 -91.000 TYR 137 0.840 -11.716 -6.541 2.489 -99.200 -91.000 HIS 139 0.900 -13.147 -13.911 -5.521 -99.200 -91.000 PHE 141 1.000 -6.051 -15.353 4.307 -99.200 -91.000 HIS 146 0.900 -11.113 -30.204 -7.199 -99.200 -91.000 HIS 147 0.900 -11.707 -21.873 -9.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kznA19 MET 1 HA 0.00 -0.05 0.13 -0.75 4.52 3.84 2kznA19 MET 1 HB2 -0.04 0.03 -0.08 -0.04 2.15 2.02 2kznA19 MET 1 HB3 0.00 -0.09 0.06 -0.04 2.03 1.97 2kznA19 MET 1 HG2 -0.03 0.01 0.01 -0.04 2.63 2.58 2kznA19 MET 1 HG3 -0.02 0.00 0.01 -0.04 2.56 2.51 2kznA19 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2kznA19 ALA 2 H 0.03 0.06 0.05 -0.55 8.40 7.99 2kznA19 ALA 2 HA 0.05 0.03 0.41 -0.75 4.34 4.08 2kznA19 ALA 2 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 2kznA19 TYR 3 H 0.11 0.27 0.23 -0.55 8.29 8.35 2kznA19 TYR 3 HA -0.01 0.03 0.63 -0.75 4.56 4.46 2kznA19 TYR 3 HB2 -0.01 0.15 -0.43 -0.04 3.06 2.74 2kznA19 TYR 3 HB3 -0.01 0.02 -0.09 -0.04 2.98 2.86 2kznA19 TYR 3 HD2 -0.01 0.09 -0.06 -0.04 7.15 7.13 2kznA19 TYR 3 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.78 2kznA19 ASN 4 H -0.30 0.12 0.10 -0.55 8.53 7.92 2kznA19 ASN 4 HA -0.04 0.08 0.37 -0.75 4.76 4.43 2kznA19 ASN 4 HB2 -0.16 -0.03 0.12 -0.04 2.88 2.76 2kznA19 ASN 4 HB3 -0.07 -0.06 0.08 -0.04 2.79 2.70 2kznA19 ASN 4 HD21 -0.26 -0.01 0.09 -0.04 7.03 6.81 2kznA19 ASN 4 HD22 -0.12 0.07 0.03 -0.04 7.74 7.67 2kznA19 LYS 5 H -0.01 0.15 0.21 -0.55 8.42 8.21 2kznA19 LYS 5 HA 0.02 0.20 0.37 -0.75 4.32 4.14 2kznA19 LYS 5 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 2kznA19 LYS 5 HB3 -0.01 -0.12 0.21 -0.04 1.79 1.83 2kznA19 LYS 5 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2kznA19 LYS 5 HG3 -0.00 -0.02 -0.19 -0.04 1.46 1.21 2kznA19 LYS 5 HD2 0.01 0.02 0.05 -0.04 1.69 1.72 2kznA19 LYS 5 HD3 0.01 0.06 0.01 -0.04 1.68 1.72 2kznA19 LYS 5 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 2kznA19 LYS 5 HE3 0.02 -0.03 0.07 -0.04 2.99 3.01 2kznA19 GLU 6 H -0.02 0.11 0.01 -0.55 8.60 8.15 2kznA19 GLU 6 HA -0.01 0.12 0.45 -0.75 4.29 4.09 2kznA19 GLU 6 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 2kznA19 GLU 6 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 2kznA19 GLU 6 HG2 -0.02 -0.05 0.09 -0.04 2.34 2.32 2kznA19 GLU 6 HG3 -0.02 0.06 0.04 -0.04 2.34 2.37 2kznA19 GLU 7 H -0.05 0.01 -0.27 -0.55 8.60 7.74 2kznA19 GLU 7 HA -0.05 0.05 0.33 -0.75 4.29 3.86 2kznA19 GLU 7 HB2 -0.15 -0.05 0.08 -0.04 2.09 1.93 2kznA19 GLU 7 HB3 -0.20 0.12 0.05 -0.04 1.99 1.92 2kznA19 GLU 7 HG2 -0.35 0.08 -0.14 -0.04 2.34 1.88 2kznA19 GLU 7 HG3 -0.17 0.01 0.05 -0.04 2.34 2.18 2kznA19 LYS 8 H 0.02 0.32 -0.54 -0.55 8.42 7.67 2kznA19 LYS 8 HA 0.16 0.06 0.60 -0.75 4.32 4.39 2kznA19 LYS 8 HB2 0.06 0.20 0.19 -0.04 1.87 2.28 2kznA19 LYS 8 HB3 0.06 -0.04 0.01 -0.04 1.79 1.79 2kznA19 LYS 8 HG2 0.27 -0.05 -0.06 -0.04 1.46 1.58 2kznA19 LYS 8 HG3 0.22 0.13 -0.21 -0.04 1.46 1.55 2kznA19 LYS 8 HD2 0.13 0.07 -0.07 -0.04 1.69 1.78 2kznA19 LYS 8 HD3 0.07 -0.03 -0.09 -0.04 1.68 1.59 2kznA19 LYS 8 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2kznA19 LYS 8 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2kznA19 ILE 9 H 0.01 0.45 0.09 -0.55 8.25 8.25 2kznA19 ILE 9 HA -0.01 0.01 0.15 -0.75 4.18 3.57 2kznA19 ILE 9 HB -0.02 -0.03 0.18 -0.04 1.89 1.99 2kznA19 ILE 9 HG12 0.00 0.26 0.11 -0.04 1.49 1.82 2kznA19 ILE 9 HG13 -0.01 -0.04 0.00 -0.04 1.21 1.12 2kznA19 ILE 9 HG23 -0.04 -0.00 -0.02 -0.04 0.93 0.82 2kznA19 ILE 9 HD13 -0.01 0.03 -0.03 -0.04 0.88 0.83 2kznA19 LYS 10 H -0.01 0.53 -0.19 -0.55 8.42 8.20 2kznA19 LYS 10 HA -0.04 0.04 0.36 -0.75 4.32 3.92 2kznA19 LYS 10 HB2 -0.01 0.05 0.04 -0.04 1.87 1.90 2kznA19 LYS 10 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.71 2kznA19 LYS 10 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2kznA19 LYS 10 HG3 -0.02 0.14 0.04 -0.04 1.46 1.58 2kznA19 LYS 10 HD2 -0.03 -0.07 -0.09 -0.04 1.69 1.46 2kznA19 LYS 10 HD3 -0.03 -0.02 -0.18 -0.04 1.68 1.41 2kznA19 LYS 10 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2kznA19 LYS 10 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 2kznA19 SER 11 H 0.02 0.29 -0.18 -0.55 8.46 8.03 2kznA19 SER 11 HA 0.01 0.06 0.52 -0.75 4.49 4.33 2kznA19 SER 11 HB2 0.05 0.08 0.22 -0.04 3.95 4.26 2kznA19 SER 11 HB3 0.04 -0.03 0.06 -0.04 3.93 3.95 2kznA19 LEU 12 H 0.02 0.66 0.10 -0.55 8.37 8.60 2kznA19 LEU 12 HA 0.01 0.02 0.38 -0.75 4.35 4.01 2kznA19 LEU 12 HB2 0.01 0.04 0.02 -0.04 1.64 1.66 2kznA19 LEU 12 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 2kznA19 LEU 12 HG -0.03 -0.05 -0.37 -0.04 1.64 1.15 2kznA19 LEU 12 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2kznA19 LEU 12 HD23 -0.02 -0.02 -0.27 -0.04 0.89 0.53 2kznA19 ASN 13 H -0.05 0.63 -0.11 -0.55 8.53 8.46 2kznA19 ASN 13 HA -0.10 -0.02 0.29 -0.75 4.76 4.18 2kznA19 ASN 13 HB2 -0.14 0.20 0.09 -0.04 2.88 2.99 2kznA19 ASN 13 HB3 -0.40 -0.03 0.07 -0.04 2.79 2.39 2kznA19 ASN 13 HD21 -0.09 0.13 0.09 -0.04 7.03 7.13 2kznA19 ASN 13 HD22 -0.26 -0.02 0.05 -0.04 7.74 7.46 2kznA19 ARG 14 H -0.03 0.28 -0.54 -0.55 8.46 7.62 2kznA19 ARG 14 HA 0.04 0.06 0.65 -0.75 4.34 4.33 2kznA19 ARG 14 HB2 -0.03 0.11 0.16 -0.04 1.90 2.10 2kznA19 ARG 14 HB3 0.01 0.26 0.17 -0.04 1.80 2.20 2kznA19 ARG 14 HG2 0.05 -0.03 -0.15 -0.04 1.67 1.49 2kznA19 ARG 14 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 2kznA19 ARG 14 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 2kznA19 ARG 14 HD3 0.01 -0.05 0.00 -0.04 3.22 3.15 2kznA19 MET 15 H 0.03 0.44 -0.06 -0.55 8.47 8.34 2kznA19 MET 15 HA 0.07 0.04 0.48 -0.75 4.52 4.35 2kznA19 MET 15 HB2 0.03 0.16 0.25 -0.04 2.15 2.54 2kznA19 MET 15 HB3 0.05 -0.06 0.08 -0.04 2.03 2.06 2kznA19 MET 15 HG2 0.03 0.28 0.14 -0.04 2.63 3.04 2kznA19 MET 15 HG3 0.04 -0.05 0.05 -0.04 2.56 2.56 2kznA19 MET 15 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.04 2kznA19 GLN 16 H 0.04 0.51 -0.03 -0.55 8.47 8.44 2kznA19 GLN 16 HA -0.02 -0.02 0.27 -0.75 4.36 3.83 2kznA19 GLN 16 HB2 0.05 0.04 0.00 -0.04 2.15 2.21 2kznA19 GLN 16 HB3 0.05 0.03 0.00 -0.04 2.02 2.06 2kznA19 GLN 16 HG2 -0.06 -0.07 -0.44 -0.04 2.40 1.79 2kznA19 GLN 16 HG3 -0.01 0.02 -0.04 -0.04 2.39 2.32 2kznA19 GLN 16 HE21 -0.07 0.40 0.24 -0.04 6.97 7.50 2kznA19 GLN 16 HE22 -0.05 -0.15 -0.12 -0.04 7.69 7.33 2kznA19 TYR 17 H 0.19 0.19 -0.60 -0.55 8.29 7.51 2kznA19 TYR 17 HA 0.28 0.06 0.60 -0.75 4.56 4.75 2kznA19 TYR 17 HB2 0.07 0.22 0.28 -0.04 3.06 3.58 2kznA19 TYR 17 HB3 0.05 0.13 0.24 -0.04 2.98 3.36 2kznA19 TYR 17 HD2 0.19 0.03 -0.02 -0.04 7.15 7.30 2kznA19 TYR 17 HE2 0.06 -0.00 -0.02 -0.04 6.85 6.85 2kznA19 GLU 18 H 0.18 0.54 -0.13 -0.55 8.60 8.64 2kznA19 GLU 18 HA 0.02 0.00 0.27 -0.75 4.29 3.83 2kznA19 GLU 18 HB2 0.13 0.02 0.14 -0.04 2.09 2.34 2kznA19 GLU 18 HB3 0.08 0.15 0.14 -0.04 1.99 2.32 2kznA19 GLU 18 HG2 0.07 -0.03 -0.08 -0.04 2.34 2.26 2kznA19 GLU 18 HG3 0.07 -0.03 0.07 -0.04 2.34 2.41 2kznA19 VAL 19 H 0.02 0.23 -0.49 -0.55 8.24 7.45 2kznA19 VAL 19 HA 0.07 0.12 0.53 -0.75 4.13 4.10 2kznA19 VAL 19 HB -0.14 0.02 0.18 -0.04 2.12 2.15 2kznA19 VAL 19 HG13 -0.47 0.04 -0.04 -0.04 0.97 0.45 2kznA19 VAL 19 HG23 -0.01 0.08 -0.02 -0.04 0.95 0.96 2kznA19 THR 20 H -0.07 0.64 0.12 -0.55 8.28 8.42 2kznA19 THR 20 HA 0.05 -0.02 0.37 -0.75 4.39 4.03 2kznA19 THR 20 HB -0.13 0.02 0.22 -0.04 4.32 4.39 2kznA19 THR 20 HG23 -0.25 0.06 0.06 -0.04 1.22 1.05 2kznA19 GLN 21 H -0.15 0.41 -0.31 -0.55 8.47 7.87 2kznA19 GLN 21 HA -0.16 0.08 0.43 -0.75 4.36 3.96 2kznA19 GLN 21 HB2 -0.71 0.04 0.09 -0.04 2.15 1.53 2kznA19 GLN 21 HB3 -0.37 -0.02 0.04 -0.04 2.02 1.63 2kznA19 GLN 21 HG2 -0.42 -0.06 -0.05 -0.04 2.40 1.84 2kznA19 GLN 21 HG3 -0.16 -0.01 -0.10 -0.04 2.39 2.08 2kznA19 GLN 21 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.86 2kznA19 GLN 21 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 2kznA19 ASN 22 H -0.05 0.24 -0.14 -0.55 8.53 8.04 2kznA19 ASN 22 HA -0.02 0.11 0.52 -0.75 4.76 4.62 2kznA19 ASN 22 HB2 -0.01 -0.08 0.07 -0.04 2.88 2.82 2kznA19 ASN 22 HB3 0.03 0.27 0.19 -0.04 2.79 3.24 2kznA19 ASN 22 HD21 0.06 -0.00 -0.19 -0.04 7.03 6.86 2kznA19 ASN 22 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.64 2kznA19 ASN 23 H 0.09 0.25 -0.23 -0.55 8.53 8.08 2kznA19 ASN 23 HA 0.45 0.09 0.27 -0.75 4.76 4.82 2kznA19 ASN 23 HB2 0.02 0.18 0.27 -0.04 2.88 3.31 2kznA19 ASN 23 HB3 0.04 -0.09 0.18 -0.04 2.79 2.88 2kznA19 ASN 23 HD21 -0.07 -0.01 -0.08 -0.04 7.03 6.83 2kznA19 ASN 23 HD22 -0.15 -0.03 -0.09 -0.04 7.74 7.44 2kznA19 GLY 24 H 0.18 0.25 0.11 -0.55 8.43 8.43 2kznA19 GLY 24 HA2 0.14 0.05 0.38 -0.51 4.01 4.08 2kznA19 GLY 24 HA3 0.13 0.04 0.19 -0.51 4.01 3.86 2kznA19 THR 25 H 0.17 0.16 0.16 -0.55 8.28 8.21 2kznA19 THR 25 HA 0.57 0.03 0.68 -0.75 4.39 4.92 2kznA19 THR 25 HB 0.24 0.07 0.00 -0.04 4.32 4.59 2kznA19 THR 25 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 2kznA19 GLU 26 H 0.29 0.05 0.13 -0.55 8.60 8.52 2kznA19 GLU 26 HA 0.09 0.14 0.53 -0.75 4.29 4.31 2kznA19 GLU 26 HB2 0.19 -0.08 -0.02 -0.04 2.09 2.14 2kznA19 GLU 26 HB3 0.09 0.09 0.03 -0.04 1.99 2.17 2kznA19 GLU 26 HG2 0.09 -0.01 -0.00 -0.04 2.34 2.38 2kznA19 GLU 26 HG3 0.09 -0.04 -0.01 -0.04 2.34 2.34 2kznA19 PRO 27 HA -0.23 0.18 0.68 -0.51 4.44 4.56 2kznA19 PRO 27 HB2 -1.35 -0.03 0.01 -0.04 2.28 0.87 2kznA19 PRO 27 HB3 -0.37 0.05 0.06 -0.04 2.02 1.73 2kznA19 PRO 27 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 2kznA19 PRO 27 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 2kznA19 PRO 27 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 2kznA19 PRO 27 HD3 0.03 0.18 0.19 -0.04 3.65 4.01 2kznA19 PRO 28 HA -0.33 -0.03 0.35 -0.51 4.44 3.92 2kznA19 PRO 28 HB2 -0.81 0.05 0.24 -0.04 2.28 1.72 2kznA19 PRO 28 HB3 -1.83 -0.02 0.11 -0.04 2.02 0.23 2kznA19 PRO 28 HG2 -0.58 0.13 0.19 -0.04 2.03 1.73 2kznA19 PRO 28 HG3 -0.52 0.04 0.09 -0.04 2.03 1.61 2kznA19 PRO 28 HD2 -0.38 0.05 0.14 -0.04 3.68 3.46 2kznA19 PRO 28 HD3 -0.20 0.21 0.29 -0.04 3.65 3.91 2kznA19 PHE 29 H -0.16 0.38 0.32 -0.55 8.34 8.32 2kznA19 PHE 29 HA -0.10 0.13 0.58 -0.75 4.62 4.48 2kznA19 PHE 29 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 2kznA19 PHE 29 HB3 -0.03 -0.00 0.01 -0.04 3.06 3.00 2kznA19 PHE 29 HD2 -0.03 -0.00 -0.01 -0.04 7.28 7.20 2kznA19 PHE 29 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 2kznA19 PHE 29 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2kznA19 GLN 30 H 0.07 0.05 0.02 -0.55 8.47 8.07 2kznA19 GLN 30 HA 0.11 0.09 0.46 -0.75 4.36 4.26 2kznA19 GLN 30 HB2 0.25 -0.05 0.12 -0.04 2.15 2.43 2kznA19 GLN 30 HB3 0.34 0.02 0.00 -0.04 2.02 2.35 2kznA19 GLN 30 HG2 0.17 -0.05 0.09 -0.04 2.40 2.56 2kznA19 GLN 30 HG3 0.21 0.10 0.06 -0.04 2.39 2.72 2kznA19 GLN 30 HE21 0.10 -0.06 -0.05 -0.04 6.97 6.91 2kznA19 GLN 30 HE22 0.04 0.02 -0.00 -0.04 7.69 7.71 2kznA19 ASN 31 H -0.23 0.21 -0.13 -0.55 8.53 7.83 2kznA19 ASN 31 HA -0.11 0.20 0.21 -0.75 4.76 4.31 2kznA19 ASN 31 HB2 -0.38 -0.00 -0.06 -0.04 2.88 2.40 2kznA19 ASN 31 HB3 -0.20 -0.36 0.04 -0.04 2.79 2.23 2kznA19 ASN 31 HD21 -0.02 -0.03 0.17 -0.04 7.03 7.11 2kznA19 ASN 31 HD22 0.06 0.02 0.07 -0.04 7.74 7.85 2kznA19 GLU 32 H -0.20 0.14 0.09 -0.55 8.60 8.08 2kznA19 GLU 32 HA -0.45 0.25 0.30 -0.75 4.29 3.64 2kznA19 GLU 32 HB2 -0.24 -0.13 0.17 -0.04 2.09 1.85 2kznA19 GLU 32 HB3 -0.59 0.08 0.05 -0.04 1.99 1.49 2kznA19 GLU 32 HG2 -0.19 0.09 0.06 -0.04 2.34 2.25 2kznA19 GLU 32 HG3 -0.14 -0.05 0.11 -0.04 2.34 2.22 2kznA19 TYR 33 H -0.14 -0.01 -0.03 -0.55 8.29 7.56 2kznA19 TYR 33 HA -0.09 0.28 0.76 -0.75 4.56 4.75 2kznA19 TYR 33 HB2 -0.00 -0.05 -0.02 -0.04 3.06 2.95 2kznA19 TYR 33 HB3 0.08 0.07 0.10 -0.04 2.98 3.19 2kznA19 TYR 33 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.10 2kznA19 TYR 33 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 2kznA19 TRP 34 H -0.50 0.31 -0.68 -0.55 7.97 6.55 2kznA19 TRP 34 HA -0.47 -0.05 0.19 -0.75 4.62 3.54 2kznA19 TRP 34 HB2 0.12 0.22 0.17 -0.04 3.23 3.70 2kznA19 TRP 34 HB3 0.20 0.00 0.14 -0.04 3.23 3.53 2kznA19 TRP 34 HD1 0.43 -0.02 0.01 -0.04 7.22 7.60 2kznA19 TRP 34 HE1 0.09 -0.03 -0.06 -0.04 10.20 10.16 2kznA19 TRP 34 HE3 0.13 0.09 -0.34 -0.04 7.59 7.42 2kznA19 TRP 34 HZ2 0.08 -0.06 -0.07 -0.04 7.44 7.35 2kznA19 TRP 34 HZ3 0.12 0.04 0.01 -0.04 7.13 7.26 2kznA19 TRP 34 HH2 0.15 0.04 0.02 -0.04 7.19 7.35 2kznA19 ASP 35 H -0.15 -0.07 -0.17 -0.55 8.40 7.47 2kznA19 ASP 35 HA 0.04 0.16 0.10 -0.75 4.63 4.18 2kznA19 ASP 35 HB2 -0.00 0.02 -0.03 -0.04 2.71 2.65 2kznA19 ASP 35 HB3 0.04 0.07 0.05 -0.04 2.70 2.82 2kznA19 HIS 36 H -0.33 -0.03 -0.56 -0.55 8.41 6.94 2kznA19 HIS 36 HA 0.10 0.02 0.58 -0.75 4.63 4.58 2kznA19 HIS 36 HB2 0.20 0.04 0.09 -0.04 3.26 3.55 2kznA19 HIS 36 HB3 0.14 0.02 0.05 -0.04 3.20 3.37 2kznA19 HIS 36 HD2 0.71 0.05 0.07 -0.04 6.97 7.76 2kznA19 HIS 36 HE1 0.34 -0.05 -0.10 -0.04 7.75 7.89 2kznA19 LYS 37 H 0.10 0.26 0.17 -0.55 8.42 8.40 2kznA19 LYS 37 HA -0.03 0.17 0.38 -0.75 4.32 4.09 2kznA19 LYS 37 HB2 0.03 0.11 0.00 -0.04 1.87 1.97 2kznA19 LYS 37 HB3 0.02 -0.06 0.14 -0.04 1.79 1.85 2kznA19 LYS 37 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 2kznA19 LYS 37 HG3 -0.04 0.04 -0.04 -0.04 1.46 1.38 2kznA19 LYS 37 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2kznA19 LYS 37 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.62 2kznA19 LYS 37 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2kznA19 LYS 37 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2kznA19 GLU 38 H 0.13 0.34 -0.48 -0.55 8.60 8.05 2kznA19 GLU 38 HA 0.03 -0.00 0.17 -0.75 4.29 3.74 2kznA19 GLU 38 HB2 0.13 0.18 -0.11 -0.04 2.09 2.25 2kznA19 GLU 38 HB3 0.04 -0.07 -0.07 -0.04 1.99 1.85 2kznA19 GLU 38 HG2 0.08 -0.01 -0.06 -0.04 2.34 2.30 2kznA19 GLU 38 HG3 0.16 -0.14 -0.21 -0.04 2.34 2.10 2kznA19 GLU 39 H -0.01 0.09 0.15 -0.55 8.60 8.29 2kznA19 GLU 39 HA 0.04 0.17 0.42 -0.75 4.29 4.16 2kznA19 GLU 39 HB2 0.06 0.01 -0.01 -0.04 2.09 2.10 2kznA19 GLU 39 HB3 0.01 0.13 0.08 -0.04 1.99 2.17 2kznA19 GLU 39 HG2 -0.06 -0.02 0.16 -0.04 2.34 2.38 2kznA19 GLU 39 HG3 -0.09 -0.14 0.04 -0.04 2.34 2.11 2kznA19 GLY 40 H 0.09 0.14 -0.05 -0.55 8.43 8.07 2kznA19 GLY 40 HA2 -0.65 -0.02 0.43 -0.51 4.01 3.27 2kznA19 GLY 40 HA3 -0.18 0.32 0.45 -0.51 4.01 4.09 2kznA19 LEU 41 H 0.02 0.63 0.18 -0.55 8.37 8.65 2kznA19 LEU 41 HA 0.15 -0.06 1.07 -0.75 4.35 4.76 2kznA19 LEU 41 HB2 0.13 0.02 0.02 -0.04 1.64 1.77 2kznA19 LEU 41 HB3 0.15 0.06 0.13 -0.04 1.64 1.94 2kznA19 LEU 41 HG 0.06 -0.09 -0.22 -0.04 1.64 1.35 2kznA19 LEU 41 HD13 0.23 0.03 0.01 -0.04 0.93 1.16 2kznA19 LEU 41 HD23 0.16 0.03 0.08 -0.04 0.89 1.12 2kznA19 TYR 42 H 0.28 0.62 0.24 -0.55 8.29 8.88 2kznA19 TYR 42 HA 0.20 0.17 0.75 -0.75 4.56 4.93 2kznA19 TYR 42 HB2 0.39 0.03 -0.26 -0.04 3.06 3.18 2kznA19 TYR 42 HB3 0.32 -0.10 -0.15 -0.04 2.98 3.00 2kznA19 TYR 42 HD2 0.54 -0.09 -0.16 -0.04 7.15 7.41 2kznA19 TYR 42 HE2 0.33 0.01 -0.16 -0.04 6.85 6.99 2kznA19 VAL 43 H -0.21 0.44 0.16 -0.55 8.24 8.08 2kznA19 VAL 43 HA -0.01 0.16 0.96 -0.75 4.13 4.49 2kznA19 VAL 43 HB 0.02 0.03 -0.21 -0.04 2.12 1.91 2kznA19 VAL 43 HG13 0.12 -0.04 -0.37 -0.04 0.97 0.64 2kznA19 VAL 43 HG23 -0.03 0.08 -0.26 -0.04 0.95 0.70 2kznA19 ASP 44 H -0.05 0.25 0.22 -0.55 8.40 8.27 2kznA19 ASP 44 HA -0.17 0.55 0.93 -0.75 4.63 5.18 2kznA19 ASP 44 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.73 2kznA19 ASP 44 HB3 -0.05 0.08 0.14 -0.04 2.70 2.83 2kznA19 ILE 45 H -0.13 0.54 -0.06 -0.55 8.25 8.05 2kznA19 ILE 45 HA -0.05 0.14 0.52 -0.75 4.18 4.03 2kznA19 ILE 45 HB -0.06 0.02 -0.10 -0.04 1.89 1.72 2kznA19 ILE 45 HG12 -0.12 -0.02 -0.38 -0.04 1.49 0.93 2kznA19 ILE 45 HG13 -0.14 -0.03 -0.60 -0.04 1.21 0.39 2kznA19 ILE 45 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.80 2kznA19 ILE 45 HD13 -0.08 0.15 -0.10 -0.04 0.88 0.81 2kznA19 VAL 46 H -0.04 0.10 -0.18 -0.55 8.24 7.57 2kznA19 VAL 46 HA -0.03 0.08 0.21 -0.75 4.13 3.64 2kznA19 VAL 46 HB 0.01 0.08 0.02 -0.04 2.12 2.19 2kznA19 VAL 46 HG13 0.05 0.03 -0.05 -0.04 0.97 0.96 2kznA19 VAL 46 HG23 0.05 -0.03 -0.11 -0.04 0.95 0.81 2kznA19 SER 47 H -0.00 -0.15 -0.44 -0.55 8.46 7.32 2kznA19 SER 47 HA 0.01 0.17 0.73 -0.75 4.49 4.65 2kznA19 SER 47 HB2 0.02 0.05 -0.13 -0.04 3.95 3.84 2kznA19 SER 47 HB3 0.01 -0.12 0.05 -0.04 3.93 3.83 2kznA19 GLY 48 H 0.00 -0.12 0.02 -0.55 8.43 7.79 2kznA19 GLY 48 HA2 0.02 0.20 0.32 -0.51 4.01 4.04 2kznA19 GLY 48 HA3 0.06 0.14 0.68 -0.51 4.01 4.37 2kznA19 LYS 49 H 0.01 -0.03 0.15 -0.55 8.42 8.00 2kznA19 LYS 49 HA -0.09 0.24 0.64 -0.75 4.32 4.36 2kznA19 LYS 49 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 2kznA19 LYS 49 HB3 0.00 -0.04 -0.00 -0.04 1.79 1.71 2kznA19 LYS 49 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.33 2kznA19 LYS 49 HG3 -0.06 0.09 0.01 -0.04 1.46 1.45 2kznA19 LYS 49 HD2 -0.09 0.08 -0.02 -0.04 1.69 1.61 2kznA19 LYS 49 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.52 2kznA19 LYS 49 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2kznA19 LYS 49 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 2kznA19 PRO 50 HA 0.05 0.04 0.55 -0.51 4.44 4.57 2kznA19 PRO 50 HB2 -0.07 0.01 0.07 -0.04 2.28 2.25 2kznA19 PRO 50 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2kznA19 PRO 50 HG2 -0.37 0.03 -0.02 -0.04 2.03 1.63 2kznA19 PRO 50 HG3 -0.43 0.02 0.03 -0.04 2.03 1.61 2kznA19 PRO 50 HD2 -0.23 0.07 0.18 -0.04 3.68 3.66 2kznA19 PRO 50 HD3 -0.48 0.27 0.21 -0.04 3.65 3.61 2kznA19 LEU 51 H 0.18 0.51 0.51 -0.55 8.37 9.03 2kznA19 LEU 51 HA 0.13 0.10 0.88 -0.75 4.35 4.70 2kznA19 LEU 51 HB2 0.55 0.11 0.02 -0.04 1.64 2.28 2kznA19 LEU 51 HB3 0.57 -0.04 0.05 -0.04 1.64 2.18 2kznA19 LEU 51 HG 0.09 0.12 0.12 -0.04 1.64 1.93 2kznA19 LEU 51 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 2kznA19 LEU 51 HD23 0.13 0.01 -0.16 -0.04 0.89 0.82 2kznA19 PHE 52 H 0.33 0.31 0.41 -0.55 8.34 8.84 2kznA19 PHE 52 HA -0.02 0.12 0.47 -0.75 4.62 4.44 2kznA19 PHE 52 HB2 -0.00 0.26 -0.11 -0.04 3.15 3.25 2kznA19 PHE 52 HB3 -0.16 -0.06 -0.09 -0.04 3.06 2.71 2kznA19 PHE 52 HD2 -0.45 0.07 -0.02 -0.04 7.28 6.84 2kznA19 PHE 52 HE2 -0.50 0.01 -0.09 -0.04 7.38 6.76 2kznA19 PHE 52 HZ -0.22 0.11 0.08 -0.04 7.32 7.25 2kznA19 THR 53 H -1.38 0.25 0.15 -0.55 8.28 6.76 2kznA19 THR 53 HA 0.01 0.10 1.10 -0.75 4.39 4.85 2kznA19 THR 53 HB -0.42 0.01 0.09 -0.04 4.32 3.96 2kznA19 THR 53 HG23 0.10 -0.05 0.09 -0.04 1.22 1.32 2kznA19 SER 54 H 0.13 0.47 0.14 -0.55 8.46 8.65 2kznA19 SER 54 HA 0.11 0.14 0.29 -0.75 4.49 4.29 2kznA19 SER 54 HB2 0.24 0.12 -0.36 -0.04 3.95 3.91 2kznA19 SER 54 HB3 0.12 -0.31 -0.21 -0.04 3.93 3.49 2kznA19 LYS 55 H 0.13 0.22 -0.06 -0.55 8.42 8.17 2kznA19 LYS 55 HA 0.02 0.11 0.66 -0.75 4.32 4.36 2kznA19 LYS 55 HB2 -0.05 0.02 0.13 -0.04 1.87 1.92 2kznA19 LYS 55 HB3 0.12 -0.02 0.14 -0.04 1.79 1.98 2kznA19 LYS 55 HG2 -0.17 -0.07 -0.11 -0.04 1.46 1.07 2kznA19 LYS 55 HG3 -0.14 0.03 -0.21 -0.04 1.46 1.10 2kznA19 LYS 55 HD2 -0.43 -0.07 0.01 -0.04 1.69 1.16 2kznA19 LYS 55 HD3 -0.68 0.08 0.06 -0.04 1.68 1.10 2kznA19 LYS 55 HE2 -0.20 -0.07 -0.05 -0.04 2.99 2.63 2kznA19 LYS 55 HE3 -0.31 0.17 -0.05 -0.04 2.99 2.75 2kznA19 ASP 56 H -0.14 0.16 -0.53 -0.55 8.40 7.34 2kznA19 ASP 56 HA 0.03 0.18 0.64 -0.75 4.63 4.73 2kznA19 ASP 56 HB2 -0.54 0.06 0.09 -0.04 2.71 2.28 2kznA19 ASP 56 HB3 0.10 -0.02 0.16 -0.04 2.70 2.90 2kznA19 LYS 57 H -0.05 0.27 -0.46 -0.55 8.42 7.62 2kznA19 LYS 57 HA 0.22 0.01 0.36 -0.75 4.32 4.16 2kznA19 LYS 57 HB2 0.08 -0.14 0.08 -0.04 1.87 1.85 2kznA19 LYS 57 HB3 -0.04 0.12 0.11 -0.04 1.79 1.94 2kznA19 LYS 57 HG2 -0.10 0.02 -0.14 -0.04 1.46 1.20 2kznA19 LYS 57 HG3 0.02 -0.04 -0.38 -0.04 1.46 1.02 2kznA19 LYS 57 HD2 0.54 0.03 -0.11 -0.04 1.69 2.12 2kznA19 LYS 57 HD3 0.21 -0.05 -0.12 -0.04 1.68 1.67 2kznA19 LYS 57 HE2 0.03 -0.04 -0.27 -0.04 2.99 2.67 2kznA19 LYS 57 HE3 0.14 -0.02 -0.11 -0.04 2.99 2.96 2kznA19 PHE 58 H 0.74 0.24 0.20 -0.55 8.34 8.96 2kznA19 PHE 58 HA 0.11 0.11 0.51 -0.75 4.62 4.59 2kznA19 PHE 58 HB2 0.20 -0.01 0.07 -0.04 3.15 3.37 2kznA19 PHE 58 HB3 0.08 0.01 -0.02 -0.04 3.06 3.09 2kznA19 PHE 58 HD2 0.13 0.07 -0.09 -0.04 7.28 7.35 2kznA19 PHE 58 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.30 2kznA19 PHE 58 HZ 0.04 -0.03 -0.05 -0.04 7.32 7.24 2kznA19 ASP 59 H 0.12 0.15 0.02 -0.55 8.40 8.15 2kznA19 ASP 59 HA 0.04 0.05 0.51 -0.75 4.63 4.47 2kznA19 ASP 59 HB2 0.05 -0.03 0.09 -0.04 2.71 2.79 2kznA19 ASP 59 HB3 0.06 0.09 -0.04 -0.04 2.70 2.76 2kznA19 SER 60 H -0.09 0.12 0.22 -0.55 8.46 8.17 2kznA19 SER 60 HA -0.03 0.11 0.64 -0.75 4.49 4.46 2kznA19 SER 60 HB2 -0.25 0.26 0.18 -0.04 3.95 4.11 2kznA19 SER 60 HB3 -0.17 -0.12 0.22 -0.04 3.93 3.82 2kznA19 GLN 61 H -0.01 0.19 0.14 -0.55 8.47 8.24 2kznA19 GLN 61 HA 0.01 0.16 0.43 -0.75 4.36 4.21 2kznA19 GLN 61 HB2 -0.00 0.01 0.09 -0.04 2.15 2.20 2kznA19 GLN 61 HB3 -0.00 0.02 0.16 -0.04 2.02 2.15 2kznA19 GLN 61 HG2 0.02 0.03 -0.05 -0.04 2.40 2.36 2kznA19 GLN 61 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 2kznA19 GLN 61 HE21 0.01 0.04 0.01 -0.04 6.97 7.00 2kznA19 GLN 61 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 2kznA19 CYS 62 H -0.02 0.06 -0.62 -0.55 8.50 7.38 2kznA19 CYS 62 HA -0.06 0.10 0.36 -0.75 4.58 4.23 2kznA19 CYS 62 HB2 0.02 0.14 0.01 -0.04 2.97 3.11 2kznA19 CYS 62 HB3 0.02 0.01 0.12 -0.04 2.97 3.09 2kznA19 GLY 63 H -0.05 0.15 -0.95 -0.55 8.43 7.04 2kznA19 GLY 63 HA2 -0.09 0.01 0.29 -0.51 4.01 3.70 2kznA19 GLY 63 HA3 -0.35 0.10 0.52 -0.51 4.01 3.78 2kznA19 TRP 64 H -0.13 0.44 -0.31 -0.55 7.97 7.42 2kznA19 TRP 64 HA -0.24 0.15 0.79 -0.75 4.62 4.56 2kznA19 TRP 64 HB2 -0.11 0.03 -0.10 -0.04 3.23 3.00 2kznA19 TRP 64 HB3 -0.18 0.24 0.05 -0.04 3.23 3.30 2kznA19 TRP 64 HD1 -0.26 0.19 -0.04 -0.04 7.22 7.07 2kznA19 TRP 64 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 2kznA19 TRP 64 HE3 -0.11 0.06 -0.18 -0.04 7.59 7.32 2kznA19 TRP 64 HZ2 0.02 0.08 -0.42 -0.04 7.44 7.09 2kznA19 TRP 64 HZ3 0.29 0.05 -0.08 -0.04 7.13 7.34 2kznA19 TRP 64 HH2 0.05 0.00 -0.34 -0.04 7.19 6.86 2kznA19 PRO 65 HA -0.10 -0.06 0.46 -0.51 4.44 4.24 2kznA19 PRO 65 HB2 0.39 -0.00 0.05 -0.04 2.28 2.67 2kznA19 PRO 65 HB3 0.24 0.01 0.04 -0.04 2.02 2.28 2kznA19 PRO 65 HG2 0.25 0.01 0.03 -0.04 2.03 2.28 2kznA19 PRO 65 HG3 0.13 0.06 0.05 -0.04 2.03 2.23 2kznA19 PRO 65 HD2 -0.08 0.12 0.13 -0.04 3.68 3.81 2kznA19 PRO 65 HD3 -0.16 0.15 0.18 -0.04 3.65 3.78 2kznA19 SER 66 H -0.38 0.11 0.25 -0.55 8.46 7.89 2kznA19 SER 66 HA -0.21 0.33 0.95 -0.75 4.49 4.80 2kznA19 SER 66 HB2 -0.08 0.01 -0.23 -0.04 3.95 3.61 2kznA19 SER 66 HB3 0.02 0.06 -0.20 -0.04 3.93 3.77 2kznA19 PHE 67 H -0.12 0.65 0.21 -0.55 8.34 8.53 2kznA19 PHE 67 HA -0.21 0.19 0.76 -0.75 4.62 4.61 2kznA19 PHE 67 HB2 -0.52 0.08 0.03 -0.04 3.15 2.70 2kznA19 PHE 67 HB3 -0.73 -0.15 0.21 -0.04 3.06 2.35 2kznA19 PHE 67 HD2 -0.63 0.01 -0.03 -0.04 7.28 6.59 2kznA19 PHE 67 HE2 -0.23 -0.10 0.01 -0.04 7.38 7.02 2kznA19 PHE 67 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 2kznA19 THR 68 H 0.04 0.16 0.20 -0.55 8.28 8.13 2kznA19 THR 68 HA -0.01 0.17 0.84 -0.75 4.39 4.63 2kznA19 THR 68 HB -0.03 0.24 0.22 -0.04 4.32 4.71 2kznA19 THR 68 HG23 0.03 0.00 0.08 -0.04 1.22 1.28 2kznA19 LYS 69 H -0.00 0.04 0.01 -0.55 8.42 7.91 2kznA19 LYS 69 HA -0.01 0.25 0.76 -0.75 4.32 4.56 2kznA19 LYS 69 HB2 0.13 -0.00 -0.00 -0.04 1.87 1.95 2kznA19 LYS 69 HB3 0.42 -0.05 0.18 -0.04 1.79 2.30 2kznA19 LYS 69 HG2 0.07 -0.02 -0.02 -0.04 1.46 1.45 2kznA19 LYS 69 HG3 0.13 -0.02 -0.18 -0.04 1.46 1.35 2kznA19 LYS 69 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.50 2kznA19 LYS 69 HD3 -0.02 0.17 -0.05 -0.04 1.68 1.74 2kznA19 LYS 69 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2kznA19 LYS 69 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.90 2kznA19 PRO 70 HA -0.64 0.24 0.77 -0.51 4.44 4.30 2kznA19 PRO 70 HB2 -0.42 0.04 -0.16 -0.04 2.28 1.70 2kznA19 PRO 70 HB3 -1.54 -0.01 -0.06 -0.04 2.02 0.37 2kznA19 PRO 70 HG2 -0.17 0.02 -0.00 -0.04 2.03 1.84 2kznA19 PRO 70 HG3 -0.20 0.01 -0.11 -0.04 2.03 1.69 2kznA19 PRO 70 HD2 -0.11 0.08 0.24 -0.04 3.68 3.84 2kznA19 PRO 70 HD3 -0.13 0.26 -0.12 -0.04 3.65 3.62 2kznA19 ILE 71 H -0.07 0.63 0.17 -0.55 8.25 8.44 2kznA19 ILE 71 HA -0.05 0.05 0.70 -0.75 4.18 4.13 2kznA19 ILE 71 HB 0.01 0.11 0.19 -0.04 1.89 2.16 2kznA19 ILE 71 HG12 -0.03 -0.00 -0.09 -0.04 1.49 1.32 2kznA19 ILE 71 HG13 0.01 0.13 -0.33 -0.04 1.21 0.99 2kznA19 ILE 71 HG23 -0.03 -0.05 -0.07 -0.04 0.93 0.74 2kznA19 ILE 71 HD13 -0.00 -0.05 -0.38 -0.04 0.88 0.41 2kznA19 GLU 72 H -0.05 0.16 0.16 -0.55 8.60 8.33 2kznA19 GLU 72 HA -0.05 0.14 0.02 -0.75 4.29 3.65 2kznA19 GLU 72 HB2 -0.03 0.04 0.06 -0.04 2.09 2.13 2kznA19 GLU 72 HB3 -0.04 0.08 0.10 -0.04 1.99 2.09 2kznA19 GLU 72 HG2 -0.02 0.03 -0.24 -0.04 2.34 2.07 2kznA19 GLU 72 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.28 2kznA19 GLU 73 H -0.03 -0.01 -0.38 -0.55 8.60 7.65 2kznA19 GLU 73 HA -0.01 0.07 0.29 -0.75 4.29 3.88 2kznA19 GLU 73 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 2kznA19 GLU 73 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 2kznA19 GLU 73 HG2 -0.01 0.03 -0.23 -0.04 2.34 2.09 2kznA19 GLU 73 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 2kznA19 GLU 74 H -0.01 0.18 -0.16 -0.55 8.60 8.07 2kznA19 GLU 74 HA 0.01 0.12 0.59 -0.75 4.29 4.26 2kznA19 GLU 74 HB2 0.00 -0.03 -0.02 -0.04 2.09 2.01 2kznA19 GLU 74 HB3 0.03 0.06 0.01 -0.04 1.99 2.05 2kznA19 GLU 74 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 2kznA19 GLU 74 HG3 0.03 -0.09 -0.09 -0.04 2.34 2.15 2kznA19 VAL 75 H 0.00 0.19 -0.18 -0.55 8.24 7.70 2kznA19 VAL 75 HA 0.07 -0.02 0.11 -0.75 4.13 3.53 2kznA19 VAL 75 HB -0.04 0.04 -0.11 -0.04 2.12 1.97 2kznA19 VAL 75 HG13 0.07 -0.02 -0.31 -0.04 0.97 0.67 2kznA19 VAL 75 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 2kznA19 GLU 76 H 0.05 0.12 0.01 -0.55 8.60 8.23 2kznA19 GLU 76 HA 0.02 0.15 0.81 -0.75 4.29 4.51 2kznA19 GLU 76 HB2 0.02 0.00 -0.11 -0.04 2.09 1.96 2kznA19 GLU 76 HB3 0.03 0.15 -0.07 -0.04 1.99 2.07 2kznA19 GLU 76 HG2 0.02 -0.09 -0.05 -0.04 2.34 2.18 2kznA19 GLU 76 HG3 0.02 0.09 -0.34 -0.04 2.34 2.08 2kznA19 GLU 77 H 0.02 0.17 0.07 -0.55 8.60 8.31 2kznA19 GLU 77 HA 0.05 0.08 0.48 -0.75 4.29 4.16 2kznA19 GLU 77 HB2 0.03 -0.02 -0.10 -0.04 2.09 1.96 2kznA19 GLU 77 HB3 0.03 0.01 -0.05 -0.04 1.99 1.93 2kznA19 GLU 77 HG2 0.01 -0.00 0.11 -0.04 2.34 2.43 2kznA19 GLU 77 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 2kznA19 LYS 78 H 0.04 0.40 0.17 -0.55 8.42 8.48 2kznA19 LYS 78 HA 0.02 0.09 0.87 -0.75 4.32 4.56 2kznA19 LYS 78 HB2 0.03 0.08 -0.06 -0.04 1.87 1.87 2kznA19 LYS 78 HB3 0.03 0.13 0.25 -0.04 1.79 2.16 2kznA19 LYS 78 HG2 0.02 0.02 -0.19 -0.04 1.46 1.27 2kznA19 LYS 78 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.39 2kznA19 LYS 78 HD2 0.02 0.08 -0.08 -0.04 1.69 1.68 2kznA19 LYS 78 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 2kznA19 LYS 78 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 2kznA19 LYS 78 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 2kznA19 LEU 79 H 0.02 0.16 0.09 -0.55 8.37 8.09 2kznA19 LEU 79 HA 0.03 0.04 0.59 -0.75 4.35 4.26 2kznA19 LEU 79 HB2 0.02 -0.01 0.09 -0.04 1.64 1.69 2kznA19 LEU 79 HB3 0.01 -0.01 0.12 -0.04 1.64 1.73 2kznA19 LEU 79 HG 0.01 0.01 -0.17 -0.04 1.64 1.45 2kznA19 LEU 79 HD13 0.02 0.04 -0.06 -0.04 0.93 0.89 2kznA19 LEU 79 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2kznA19 ASP 80 H 0.02 0.68 0.43 -0.55 8.40 8.98 2kznA19 ASP 80 HA 0.01 0.11 0.82 -0.75 4.63 4.83 2kznA19 ASP 80 HB2 0.02 0.09 -0.11 -0.04 2.71 2.66 2kznA19 ASP 80 HB3 0.02 -0.07 -0.01 -0.04 2.70 2.60 2kznA19 THR 81 H 0.01 0.21 0.08 -0.55 8.28 8.03 2kznA19 THR 81 HA 0.01 0.17 1.02 -0.75 4.39 4.84 2kznA19 THR 81 HB 0.00 0.02 0.15 -0.04 4.32 4.45 2kznA19 THR 81 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 2kznA19 SER 82 H 0.01 0.32 0.05 -0.55 8.46 8.29 2kznA19 SER 82 HA 0.02 0.09 0.36 -0.75 4.49 4.21 2kznA19 SER 82 HB2 -0.00 0.04 0.03 -0.04 3.95 3.97 2kznA19 SER 82 HB3 0.02 -0.12 0.11 -0.04 3.93 3.90 2kznA19 HIS 83 H 0.05 0.04 -0.09 -0.55 8.41 7.87 2kznA19 HIS 83 HA -0.01 0.03 0.27 -0.75 4.63 4.18 2kznA19 HIS 83 HB2 -0.01 0.32 0.20 -0.04 3.26 3.74 2kznA19 HIS 83 HB3 -0.01 -0.04 0.08 -0.04 3.20 3.18 2kznA19 HIS 83 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.82 2kznA19 HIS 83 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 2kznA19 GLY 84 H -0.15 0.19 0.01 -0.55 8.43 7.94 2kznA19 GLY 84 HA2 -0.09 0.02 0.34 -0.51 4.01 3.78 2kznA19 GLY 84 HA3 -0.05 0.15 0.53 -0.51 4.01 4.13 2kznA19 MET 85 H 0.01 0.10 -0.78 -0.55 8.47 7.25 2kznA19 MET 85 HA -0.00 0.16 0.82 -0.75 4.52 4.74 2kznA19 MET 85 HB2 0.00 0.07 0.04 -0.04 2.15 2.21 2kznA19 MET 85 HB3 0.01 -0.11 0.05 -0.04 2.03 1.94 2kznA19 MET 85 HG2 0.01 0.03 -0.34 -0.04 2.63 2.29 2kznA19 MET 85 HG3 0.01 0.03 0.04 -0.04 2.56 2.59 2kznA19 MET 85 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.04 2kznA19 ILE 86 H 0.01 0.21 0.17 -0.55 8.25 8.09 2kznA19 ILE 86 HA 0.01 0.16 0.95 -0.75 4.18 4.54 2kznA19 ILE 86 HB -0.00 -0.00 0.00 -0.04 1.89 1.85 2kznA19 ILE 86 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 2kznA19 ILE 86 HG13 0.01 0.03 -0.11 -0.04 1.21 1.11 2kznA19 ILE 86 HG23 0.01 0.00 0.04 -0.04 0.93 0.95 2kznA19 ILE 86 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2kznA19 ARG 87 H 0.02 0.44 0.29 -0.55 8.46 8.66 2kznA19 ARG 87 HA 0.05 0.01 0.58 -0.75 4.34 4.23 2kznA19 ARG 87 HB2 0.07 0.10 0.23 -0.04 1.90 2.26 2kznA19 ARG 87 HB3 0.05 0.05 -0.08 -0.04 1.80 1.77 2kznA19 ARG 87 HG2 0.02 -0.06 -0.14 -0.04 1.67 1.45 2kznA19 ARG 87 HG3 0.02 0.04 -0.13 -0.04 1.67 1.57 2kznA19 ARG 87 HD2 -0.00 -0.06 -0.11 -0.04 3.22 3.01 2kznA19 ARG 87 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2kznA19 THR 88 H 0.08 0.32 0.22 -0.55 8.28 8.35 2kznA19 THR 88 HA 0.04 0.16 0.82 -0.75 4.39 4.66 2kznA19 THR 88 HB 0.04 -0.00 -0.11 -0.04 4.32 4.20 2kznA19 THR 88 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 2kznA19 GLU 89 H 0.05 0.73 0.32 -0.55 8.60 9.15 2kznA19 GLU 89 HA 0.14 -0.10 1.06 -0.75 4.29 4.64 2kznA19 GLU 89 HB2 0.07 0.17 0.11 -0.04 2.09 2.39 2kznA19 GLU 89 HB3 0.07 -0.00 0.07 -0.04 1.99 2.08 2kznA19 GLU 89 HG2 0.03 0.04 0.11 -0.04 2.34 2.48 2kznA19 GLU 89 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 2kznA19 VAL 90 H 0.09 0.31 0.13 -0.55 8.24 8.22 2kznA19 VAL 90 HA 0.07 0.38 0.90 -0.75 4.13 4.73 2kznA19 VAL 90 HB 0.17 -0.07 -0.18 -0.04 2.12 2.00 2kznA19 VAL 90 HG13 0.15 -0.02 -0.38 -0.04 0.97 0.69 2kznA19 VAL 90 HG23 0.15 -0.05 -0.25 -0.04 0.95 0.77 2kznA19 ARG 91 H 0.05 0.67 0.31 -0.55 8.46 8.93 2kznA19 ARG 91 HA 0.03 0.31 0.60 -0.75 4.34 4.53 2kznA19 ARG 91 HB2 -0.01 -0.01 -0.11 -0.04 1.90 1.73 2kznA19 ARG 91 HB3 -0.03 0.14 -0.10 -0.04 1.80 1.77 2kznA19 ARG 91 HG2 0.02 -0.07 -0.32 -0.04 1.67 1.26 2kznA19 ARG 91 HG3 0.01 0.07 -0.17 -0.04 1.67 1.54 2kznA19 ARG 91 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.01 2kznA19 ARG 91 HD3 -0.05 0.01 -0.12 -0.04 3.22 3.02 2kznA19 SER 92 H 0.04 -0.03 -0.09 -0.55 8.46 7.83 2kznA19 SER 92 HA 0.03 0.19 0.54 -0.75 4.49 4.49 2kznA19 SER 92 HB2 0.04 0.18 0.02 -0.04 3.95 4.14 2kznA19 SER 92 HB3 0.05 -0.32 -0.15 -0.04 3.93 3.46 2kznA19 ARG 93 H 0.03 0.05 0.06 -0.55 8.46 8.05 2kznA19 ARG 93 HA 0.03 0.18 0.29 -0.75 4.34 4.09 2kznA19 ARG 93 HB2 0.02 -0.15 0.14 -0.04 1.90 1.87 2kznA19 ARG 93 HB3 0.02 0.07 0.03 -0.04 1.80 1.88 2kznA19 ARG 93 HG2 0.02 0.09 0.02 -0.04 1.67 1.76 2kznA19 ARG 93 HG3 0.02 -0.06 0.10 -0.04 1.67 1.69 2kznA19 ARG 93 HD2 0.02 0.03 0.02 -0.04 3.22 3.24 2kznA19 ARG 93 HD3 0.01 0.03 0.02 -0.04 3.22 3.25 2kznA19 THR 94 H 0.03 -0.07 -0.02 -0.55 8.28 7.68 2kznA19 THR 94 HA 0.05 0.27 0.75 -0.75 4.39 4.71 2kznA19 THR 94 HB 0.03 -0.19 0.19 -0.04 4.32 4.31 2kznA19 THR 94 HG23 0.03 0.03 -0.05 -0.04 1.22 1.18 2kznA19 ALA 95 H 0.05 -0.08 0.11 -0.55 8.40 7.93 2kznA19 ALA 95 HA 0.15 0.31 0.74 -0.75 4.34 4.79 2kznA19 ALA 95 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 2kznA19 ASP 96 H 0.05 -0.05 0.06 -0.55 8.40 7.92 2kznA19 ASP 96 HA 0.03 0.14 0.05 -0.75 4.63 4.10 2kznA19 ASP 96 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 2kznA19 ASP 96 HB3 0.02 0.10 0.09 -0.04 2.70 2.88 2kznA19 SER 97 H 0.06 0.02 -0.49 -0.55 8.46 7.51 2kznA19 SER 97 HA 0.05 0.16 0.69 -0.75 4.49 4.63 2kznA19 SER 97 HB2 0.04 0.19 -0.12 -0.04 3.95 4.02 2kznA19 SER 97 HB3 0.04 -0.21 0.08 -0.04 3.93 3.80 2kznA19 HIS 98 H 0.13 0.45 -0.09 -0.55 8.41 8.35 2kznA19 HIS 98 HA 0.03 0.11 0.25 -0.75 4.63 4.27 2kznA19 HIS 98 HB2 0.02 0.11 0.19 -0.04 3.26 3.54 2kznA19 HIS 98 HB3 0.01 -0.09 0.06 -0.04 3.20 3.14 2kznA19 HIS 98 HD2 0.08 0.07 0.07 -0.04 6.97 7.15 2kznA19 HIS 98 HE1 0.09 -0.02 -0.27 -0.04 7.75 7.50 2kznA19 LEU 99 H 0.04 0.05 -1.12 -0.55 8.37 6.79 2kznA19 LEU 99 HA -0.04 -0.07 0.22 -0.75 4.35 3.71 2kznA19 LEU 99 HB2 -0.05 0.02 0.01 -0.04 1.64 1.57 2kznA19 LEU 99 HB3 -0.02 -0.12 0.06 -0.04 1.64 1.52 2kznA19 LEU 99 HG 0.04 0.16 -0.12 -0.04 1.64 1.69 2kznA19 LEU 99 HD13 0.12 0.03 -0.08 -0.04 0.93 0.97 2kznA19 LEU 99 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.86 2kznA19 GLY 100 H -0.04 0.47 0.18 -0.55 8.43 8.49 2kznA19 GLY 100 HA2 -0.17 0.13 0.92 -0.51 4.01 4.38 2kznA19 GLY 100 HA3 -0.22 -0.06 0.29 -0.51 4.01 3.51 2kznA19 HIS 101 H -0.34 0.61 0.37 -0.55 8.41 8.50 2kznA19 HIS 101 HA 0.05 -0.27 0.87 -0.75 4.63 4.52 2kznA19 HIS 101 HB2 0.08 0.05 0.21 -0.04 3.26 3.57 2kznA19 HIS 101 HB3 0.03 0.10 0.04 -0.04 3.20 3.33 2kznA19 HIS 101 HD2 0.04 0.07 -0.01 -0.04 6.97 7.03 2kznA19 HIS 101 HE1 0.21 -0.02 -0.05 -0.04 7.75 7.84 2kznA19 VAL 102 H 0.22 0.57 0.51 -0.55 8.24 8.98 2kznA19 VAL 102 HA 0.17 0.32 1.00 -0.75 4.13 4.86 2kznA19 VAL 102 HB 0.02 -0.10 -0.10 -0.04 2.12 1.89 2kznA19 VAL 102 HG13 0.17 -0.06 -0.28 -0.04 0.97 0.76 2kznA19 VAL 102 HG23 0.08 -0.01 -0.23 -0.04 0.95 0.75 2kznA19 PHE 103 H -0.23 0.31 0.33 -0.55 8.34 8.19 2kznA19 PHE 103 HA 0.04 0.13 0.86 -0.75 4.62 4.89 2kznA19 PHE 103 HB2 0.02 -0.08 0.12 -0.04 3.15 3.17 2kznA19 PHE 103 HB3 0.05 0.15 -0.01 -0.04 3.06 3.20 2kznA19 PHE 103 HD2 0.05 -0.09 -0.15 -0.04 7.28 7.05 2kznA19 PHE 103 HE2 -0.00 0.07 -0.15 -0.04 7.38 7.26 2kznA19 PHE 103 HZ -0.03 0.01 -0.06 -0.04 7.32 7.19 2kznA19 ASN 104 H 0.14 0.22 0.22 -0.55 8.53 8.56 2kznA19 ASN 104 HA -0.01 0.36 0.64 -0.75 4.76 4.99 2kznA19 ASN 104 HB2 0.05 0.00 0.13 -0.04 2.88 3.02 2kznA19 ASN 104 HB3 0.02 0.07 0.19 -0.04 2.79 3.02 2kznA19 ASN 104 HD21 0.07 -0.04 0.15 -0.04 7.03 7.17 2kznA19 ASN 104 HD22 0.04 -0.03 -0.08 -0.04 7.74 7.63 2kznA19 ASP 105 H 0.27 -0.02 -0.45 -0.55 8.40 7.65 2kznA19 ASP 105 HA 0.09 0.16 0.54 -0.75 4.63 4.67 2kznA19 ASP 105 HB2 0.39 0.01 -0.02 -0.04 2.71 3.05 2kznA19 ASP 105 HB3 0.12 0.02 0.11 -0.04 2.70 2.92 2kznA19 GLY 106 H -0.07 0.20 -0.46 -0.55 8.43 7.55 2kznA19 GLY 106 HA2 0.05 0.18 0.73 -0.51 4.01 4.46 2kznA19 GLY 106 HA3 -0.35 -0.02 0.11 -0.51 4.01 3.24 2kznA19 PRO 107 HA -0.04 0.04 0.18 -0.51 4.44 4.11 2kznA19 PRO 107 HB2 -0.03 0.00 -0.03 -0.04 2.28 2.18 2kznA19 PRO 107 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 2kznA19 PRO 107 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 2kznA19 PRO 107 HG3 -0.02 0.03 0.06 -0.04 2.03 2.05 2kznA19 PRO 107 HD2 -0.03 0.06 0.11 -0.04 3.68 3.79 2kznA19 PRO 107 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 2kznA19 GLY 108 H -0.04 0.23 0.18 -0.55 8.43 8.25 2kznA19 GLY 108 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 2kznA19 GLY 108 HA3 -0.04 0.14 0.54 -0.51 4.01 4.14 2kznA19 PRO 109 HA -0.02 0.09 0.47 -0.51 4.44 4.47 2kznA19 PRO 109 HB2 -0.01 0.04 0.01 -0.04 2.28 2.29 2kznA19 PRO 109 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 2kznA19 PRO 109 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2kznA19 PRO 109 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 2kznA19 PRO 109 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 2kznA19 PRO 109 HD3 -0.02 0.13 0.14 -0.04 3.65 3.86 2kznA19 ASN 110 H -0.02 0.05 -0.37 -0.55 8.53 7.64 2kznA19 ASN 110 HA -0.02 0.12 0.52 -0.75 4.76 4.63 2kznA19 ASN 110 HB2 -0.02 0.08 0.11 -0.04 2.88 3.01 2kznA19 ASN 110 HB3 -0.03 0.00 0.10 -0.04 2.79 2.83 2kznA19 ASN 110 HD21 -0.02 0.06 -0.08 -0.04 7.03 6.95 2kznA19 ASN 110 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.56 2kznA19 GLY 111 H -0.03 0.21 -0.20 -0.55 8.43 7.86 2kznA19 GLY 111 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 2kznA19 GLY 111 HA3 -0.02 0.10 0.66 -0.51 4.01 4.24 2kznA19 LEU 112 H -0.04 -0.05 -0.31 -0.55 8.37 7.42 2kznA19 LEU 112 HA -0.09 0.22 0.69 -0.75 4.35 4.42 2kznA19 LEU 112 HB2 -0.02 -0.01 -0.14 -0.04 1.64 1.42 2kznA19 LEU 112 HB3 -0.03 -0.09 -0.11 -0.04 1.64 1.37 2kznA19 LEU 112 HG -0.01 0.07 -0.33 -0.04 1.64 1.33 2kznA19 LEU 112 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.73 2kznA19 LEU 112 HD23 0.00 0.02 -0.23 -0.04 0.89 0.64 2kznA19 ARG 113 H -0.31 0.17 0.17 -0.55 8.46 7.94 2kznA19 ARG 113 HA -0.19 0.25 0.72 -0.75 4.34 4.35 2kznA19 ARG 113 HB2 -0.64 0.02 -0.13 -0.04 1.90 1.12 2kznA19 ARG 113 HB3 -1.70 -0.12 0.17 -0.04 1.80 0.10 2kznA19 ARG 113 HG2 -0.28 -0.06 -0.11 -0.04 1.67 1.18 2kznA19 ARG 113 HG3 -0.25 -0.02 -0.28 -0.04 1.67 1.08 2kznA19 ARG 113 HD2 -0.15 0.13 -0.22 -0.04 3.22 2.93 2kznA19 ARG 113 HD3 -0.16 0.02 -0.25 -0.04 3.22 2.79 2kznA19 TYR 114 H 0.04 0.42 0.05 -0.55 8.29 8.26 2kznA19 TYR 114 HA -0.02 0.00 0.34 -0.75 4.56 4.12 2kznA19 TYR 114 HB2 -0.02 0.02 -0.25 -0.04 3.06 2.77 2kznA19 TYR 114 HB3 -0.03 -0.09 -0.20 -0.04 2.98 2.62 2kznA19 TYR 114 HD2 0.03 -0.02 -0.20 -0.04 7.15 6.92 2kznA19 TYR 114 HE2 0.21 -0.02 -0.16 -0.04 6.85 6.83 2kznA19 CYS 115 H -0.09 0.40 0.34 -0.55 8.50 8.60 2kznA19 CYS 115 HA -0.09 0.18 0.84 -0.75 4.58 4.76 2kznA19 CYS 115 HB2 0.25 -0.05 -0.09 -0.04 2.97 3.04 2kznA19 CYS 115 HB3 0.16 0.08 0.20 -0.04 2.97 3.37 2kznA19 ILE 116 H -0.15 0.39 0.13 -0.55 8.25 8.08 2kznA19 ILE 116 HA -0.30 0.04 0.81 -0.75 4.18 3.98 2kznA19 ILE 116 HB -0.18 0.04 -0.10 -0.04 1.89 1.61 2kznA19 ILE 116 HG12 -0.66 0.03 -0.22 -0.04 1.49 0.59 2kznA19 ILE 116 HG13 -0.21 -0.04 -0.16 -0.04 1.21 0.76 2kznA19 ILE 116 HG23 -0.24 0.03 -0.21 -0.04 0.93 0.46 2kznA19 ILE 116 HD13 -0.37 -0.00 -0.27 -0.04 0.88 0.20 2kznA19 ASN 117 H -0.39 0.23 0.14 -0.55 8.53 7.96 2kznA19 ASN 117 HA -1.40 0.09 0.40 -0.75 4.76 3.09 2kznA19 ASN 117 HB2 -0.48 -0.01 0.17 -0.04 2.88 2.52 2kznA19 ASN 117 HB3 -1.00 -0.05 0.07 -0.04 2.79 1.77 2kznA19 ASN 117 HD21 -0.29 0.33 0.45 -0.04 7.03 7.48 2kznA19 ASN 117 HD22 -0.19 0.00 0.25 -0.04 7.74 7.77 2kznA19 SER 118 H -1.43 0.20 0.19 -0.55 8.46 6.88 2kznA19 SER 118 HA -0.49 0.12 0.36 -0.75 4.49 3.73 2kznA19 SER 118 HB2 -1.37 0.02 0.07 -0.04 3.95 2.63 2kznA19 SER 118 HB3 -0.66 0.10 0.19 -0.04 3.93 3.52 2kznA19 ALA 119 H -0.43 0.08 -0.17 -0.55 8.40 7.32 2kznA19 ALA 119 HA 0.02 0.10 0.47 -0.75 4.34 4.17 2kznA19 ALA 119 HB3 -0.07 0.01 0.02 -0.04 1.41 1.32 2kznA19 ALA 120 H -0.32 0.30 -0.54 -0.55 8.40 7.29 2kznA19 ALA 120 HA -0.12 0.07 0.70 -0.75 4.34 4.23 2kznA19 ALA 120 HB3 -0.17 -0.02 0.15 -0.04 1.41 1.34 2kznA19 LEU 121 H -0.25 0.35 -0.44 -0.55 8.37 7.49 2kznA19 LEU 121 HA -0.40 0.25 0.96 -0.75 4.35 4.40 2kznA19 LEU 121 HB2 -0.44 0.11 0.07 -0.04 1.64 1.34 2kznA19 LEU 121 HB3 -0.77 -0.08 -0.09 -0.04 1.64 0.66 2kznA19 LEU 121 HG -0.37 0.24 -0.46 -0.04 1.64 1.01 2kznA19 LEU 121 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.59 2kznA19 LEU 121 HD23 -0.66 -0.00 -0.19 -0.04 0.89 -0.01 2kznA19 ARG 122 H -0.47 0.51 0.14 -0.55 8.46 8.10 2kznA19 ARG 122 HA -0.39 0.10 0.60 -0.75 4.34 3.91 2kznA19 ARG 122 HB2 -0.17 0.07 -0.25 -0.04 1.90 1.51 2kznA19 ARG 122 HB3 -0.15 -0.04 -0.11 -0.04 1.80 1.45 2kznA19 ARG 122 HG2 -0.09 -0.03 -0.37 -0.04 1.67 1.14 2kznA19 ARG 122 HG3 -0.14 0.03 -0.05 -0.04 1.67 1.47 2kznA19 ARG 122 HD2 -0.05 -0.00 -0.11 -0.04 3.22 3.01 2kznA19 ARG 122 HD3 -0.07 0.03 -0.10 -0.04 3.22 3.04 2kznA19 PHE 123 H -0.32 0.20 0.06 -0.55 8.34 7.73 2kznA19 PHE 123 HA 0.07 0.19 0.88 -0.75 4.62 5.02 2kznA19 PHE 123 HB2 0.12 -0.02 0.16 -0.04 3.15 3.37 2kznA19 PHE 123 HB3 0.14 0.12 0.04 -0.04 3.06 3.31 2kznA19 PHE 123 HD2 0.37 0.02 0.02 -0.04 7.28 7.65 2kznA19 PHE 123 HE2 0.47 -0.00 -0.05 -0.04 7.38 7.76 2kznA19 PHE 123 HZ 0.12 0.01 -0.04 -0.04 7.32 7.37 2kznA19 VAL 124 H 0.12 0.45 0.12 -0.55 8.24 8.38 2kznA19 VAL 124 HA 0.02 0.18 0.40 -0.75 4.13 3.98 2kznA19 VAL 124 HB 0.03 -0.13 -0.00 -0.04 2.12 1.98 2kznA19 VAL 124 HG13 -0.05 0.03 -0.23 -0.04 0.97 0.68 2kznA19 VAL 124 HG23 0.00 0.07 -0.23 -0.04 0.95 0.75 2kznA19 PRO 125 HA -0.09 0.43 0.37 -0.51 4.44 4.64 2kznA19 PRO 125 HB2 -0.03 -0.22 0.09 -0.04 2.28 2.07 2kznA19 PRO 125 HB3 -0.11 0.07 0.14 -0.04 2.02 2.08 2kznA19 PRO 125 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2kznA19 PRO 125 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2kznA19 PRO 125 HD2 -0.00 0.07 0.18 -0.04 3.68 3.88 2kznA19 PRO 125 HD3 0.04 0.42 0.22 -0.04 3.65 4.29 2kznA19 LYS 126 H -0.26 0.65 0.43 -0.55 8.42 8.68 2kznA19 LYS 126 HA -0.33 0.07 0.53 -0.75 4.32 3.84 2kznA19 LYS 126 HB2 -0.32 0.02 0.08 -0.04 1.87 1.62 2kznA19 LYS 126 HB3 -0.87 0.03 0.13 -0.04 1.79 1.04 2kznA19 LYS 126 HG2 -0.29 0.07 0.10 -0.04 1.46 1.30 2kznA19 LYS 126 HG3 -0.11 -0.00 -0.10 -0.04 1.46 1.21 2kznA19 LYS 126 HD2 0.21 0.01 -0.03 -0.04 1.69 1.84 2kznA19 LYS 126 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 2kznA19 LYS 126 HE2 0.25 -0.02 -0.03 -0.04 2.99 3.15 2kznA19 LYS 126 HE3 0.27 0.04 -0.02 -0.04 2.99 3.23 2kznA19 HIS 127 H -0.17 0.11 -0.24 -0.55 8.41 7.57 2kznA19 HIS 127 HA -0.05 0.14 0.55 -0.75 4.63 4.51 2kznA19 HIS 127 HB2 -0.03 0.00 0.02 -0.04 3.26 3.22 2kznA19 HIS 127 HB3 -0.03 0.06 0.04 -0.04 3.20 3.23 2kznA19 HIS 127 HD2 -0.02 -0.01 -0.15 -0.04 6.97 6.75 2kznA19 HIS 127 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 2kznA19 LYS 128 H -0.01 0.19 -0.42 -0.55 8.42 7.62 2kznA19 LYS 128 HA -0.00 0.13 0.51 -0.75 4.32 4.20 2kznA19 LYS 128 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 2kznA19 LYS 128 HB3 -0.03 0.14 0.04 -0.04 1.79 1.90 2kznA19 LYS 128 HG2 -0.02 0.05 -0.02 -0.04 1.46 1.43 2kznA19 LYS 128 HG3 -0.04 -0.02 -0.09 -0.04 1.46 1.27 2kznA19 LYS 128 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.65 2kznA19 LYS 128 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2kznA19 LYS 128 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2kznA19 LYS 128 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2kznA19 LEU 129 H -0.07 0.24 -0.28 -0.55 8.37 7.71 2kznA19 LEU 129 HA -0.23 0.10 0.25 -0.75 4.35 3.72 2kznA19 LEU 129 HB2 -0.09 0.15 0.07 -0.04 1.64 1.73 2kznA19 LEU 129 HB3 -0.08 -0.08 -0.06 -0.04 1.64 1.38 2kznA19 LEU 129 HG -0.13 0.29 -0.20 -0.04 1.64 1.56 2kznA19 LEU 129 HD13 -0.21 -0.04 -0.11 -0.04 0.93 0.53 2kznA19 LEU 129 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2kznA19 LYS 130 H -0.02 0.27 -0.37 -0.55 8.42 7.74 2kznA19 LYS 130 HA 0.24 -0.07 0.51 -0.75 4.32 4.25 2kznA19 LYS 130 HB2 -0.10 0.04 0.09 -0.04 1.87 1.86 2kznA19 LYS 130 HB3 -0.04 0.12 0.05 -0.04 1.79 1.88 2kznA19 LYS 130 HG2 -0.02 0.03 -0.17 -0.04 1.46 1.26 2kznA19 LYS 130 HG3 -0.39 -0.04 0.04 -0.04 1.46 1.02 2kznA19 LYS 130 HD2 -0.19 -0.00 0.01 -0.04 1.69 1.47 2kznA19 LYS 130 HD3 -0.09 0.04 -0.00 -0.04 1.68 1.60 2kznA19 LYS 130 HE2 -0.18 -0.02 -0.01 -0.04 2.99 2.74 2kznA19 LYS 130 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.86 2kznA19 GLU 131 H -0.02 0.18 -0.29 -0.55 8.60 7.92 2kznA19 GLU 131 HA 0.01 0.05 0.39 -0.75 4.29 3.98 2kznA19 GLU 131 HB2 -0.03 0.20 0.14 -0.04 2.09 2.36 2kznA19 GLU 131 HB3 -0.01 -0.00 0.06 -0.04 1.99 1.99 2kznA19 GLU 131 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.31 2kznA19 GLU 131 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.37 2kznA19 GLU 132 H -0.14 0.24 -0.27 -0.55 8.60 7.88 2kznA19 GLU 132 HA -0.11 0.09 0.43 -0.75 4.29 3.95 2kznA19 GLU 132 HB2 -0.62 -0.02 -0.01 -0.04 2.09 1.40 2kznA19 GLU 132 HB3 -0.33 0.03 0.06 -0.04 1.99 1.71 2kznA19 GLU 132 HG2 -0.13 0.19 -0.11 -0.04 2.34 2.25 2kznA19 GLU 132 HG3 -0.13 -0.06 -0.13 -0.04 2.34 1.98 2kznA19 GLY 133 H -0.10 0.21 -0.50 -0.55 8.43 7.50 2kznA19 GLY 133 HA2 -0.11 0.05 0.31 -0.51 4.01 3.75 2kznA19 GLY 133 HA3 -0.05 0.16 0.81 -0.51 4.01 4.42 2kznA19 TYR 134 H 0.09 0.29 0.24 -0.55 8.29 8.36 2kznA19 TYR 134 HA -0.02 -0.02 0.17 -0.75 4.56 3.93 2kznA19 TYR 134 HB2 0.04 -0.02 -0.08 -0.04 3.06 2.96 2kznA19 TYR 134 HB3 -0.03 -0.03 -0.07 -0.04 2.98 2.80 2kznA19 TYR 134 HD2 0.01 0.11 0.01 -0.04 7.15 7.23 2kznA19 TYR 134 HE2 0.01 0.05 -0.01 -0.04 6.85 6.86 2kznA19 GLU 135 H -0.57 0.19 -0.51 -0.55 8.60 7.16 2kznA19 GLU 135 HA -0.06 0.03 0.24 -0.75 4.29 3.75 2kznA19 GLU 135 HB2 -0.11 0.05 0.15 -0.04 2.09 2.13 2kznA19 GLU 135 HB3 -0.11 0.03 0.04 -0.04 1.99 1.91 2kznA19 GLU 135 HG2 -0.47 -0.01 0.03 -0.04 2.34 1.84 2kznA19 GLU 135 HG3 -0.71 -0.02 -0.01 -0.04 2.34 1.56 2kznA19 SER 136 H 0.11 0.26 0.02 -0.55 8.46 8.30 2kznA19 SER 136 HA 0.13 0.15 0.72 -0.75 4.49 4.74 2kznA19 SER 136 HB2 -0.10 0.06 0.07 -0.04 3.95 3.95 2kznA19 SER 136 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2kznA19 TYR 137 H 0.38 0.19 -0.25 -0.55 8.29 8.05 2kznA19 TYR 137 HA 0.06 0.08 0.26 -0.75 4.56 4.21 2kznA19 TYR 137 HB2 0.07 -0.02 0.05 -0.04 3.06 3.12 2kznA19 TYR 137 HB3 0.03 -0.03 -0.05 -0.04 2.98 2.88 2kznA19 TYR 137 HD2 0.01 -0.06 -0.15 -0.04 7.15 6.90 2kznA19 TYR 137 HE2 -0.01 0.06 -0.06 -0.04 6.85 6.80 2kznA19 LEU 138 H 0.28 0.66 0.04 -0.55 8.37 8.81 2kznA19 LEU 138 HA 0.31 0.01 0.53 -0.75 4.35 4.44 2kznA19 LEU 138 HB2 0.24 0.14 -0.01 -0.04 1.64 1.97 2kznA19 LEU 138 HB3 0.22 0.02 -0.01 -0.04 1.64 1.82 2kznA19 LEU 138 HG 0.16 -0.01 0.01 -0.04 1.64 1.76 2kznA19 LEU 138 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.91 2kznA19 LEU 138 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 2kznA19 HIS 139 H 0.24 0.17 -0.50 -0.55 8.41 7.77 2kznA19 HIS 139 HA 0.07 0.04 0.46 -0.75 4.63 4.45 2kznA19 HIS 139 HB2 0.06 0.17 0.20 -0.04 3.26 3.65 2kznA19 HIS 139 HB3 0.04 0.10 0.14 -0.04 3.20 3.43 2kznA19 HIS 139 HD2 0.03 -0.01 0.07 -0.04 6.97 7.01 2kznA19 HIS 139 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 2kznA19 LEU 140 H 0.10 0.23 -0.42 -0.55 8.37 7.73 2kznA19 LEU 140 HA -0.14 0.12 0.64 -0.75 4.35 4.21 2kznA19 LEU 140 HB2 0.03 0.11 0.16 -0.04 1.64 1.91 2kznA19 LEU 140 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.48 2kznA19 LEU 140 HG -0.04 0.15 0.02 -0.04 1.64 1.72 2kznA19 LEU 140 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.76 2kznA19 LEU 140 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2kznA19 PHE 141 H 0.20 0.36 0.09 -0.55 8.34 8.44 2kznA19 PHE 141 HA -0.04 -0.03 0.24 -0.75 4.62 4.03 2kznA19 PHE 141 HB2 0.04 -0.00 0.06 -0.04 3.15 3.21 2kznA19 PHE 141 HB3 0.05 -0.07 0.16 -0.04 3.06 3.16 2kznA19 PHE 141 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 2kznA19 PHE 141 HE2 -0.00 -0.06 0.03 -0.04 7.38 7.31 2kznA19 PHE 141 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.23 2kznA19 ASN 142 H 0.10 0.37 -0.29 -0.55 8.53 8.16 2kznA19 ASN 142 HA -0.12 -0.09 0.22 -0.75 4.76 4.02 2kznA19 ASN 142 HB2 0.04 -0.06 -0.01 -0.04 2.88 2.81 2kznA19 ASN 142 HB3 0.12 0.05 0.08 -0.04 2.79 3.00 2kznA19 ASN 142 HD21 0.09 -0.01 -0.10 -0.04 7.03 6.96 2kznA19 ASN 142 HD22 0.08 -0.06 -0.12 -0.04 7.74 7.60 2kznA19 LYS 143 H -0.11 0.06 0.13 -0.55 8.42 7.95 2kznA19 LYS 143 HA -0.11 0.17 0.73 -0.75 4.32 4.36 2kznA19 LYS 143 HB2 -0.13 0.04 0.09 -0.04 1.87 1.83 2kznA19 LYS 143 HB3 -0.06 -0.06 0.14 -0.04 1.79 1.77 2kznA19 LYS 143 HG2 -0.04 0.01 -0.36 -0.04 1.46 1.03 2kznA19 LYS 143 HG3 -0.07 0.04 -0.04 -0.04 1.46 1.36 2kznA19 LYS 143 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 2kznA19 LYS 143 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.58 2kznA19 LYS 143 HE2 -0.08 0.04 -0.01 -0.04 2.99 2.90 2kznA19 LYS 143 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 2kznA19 LEU 144 H -0.06 0.26 0.02 -0.55 8.37 8.05 2kznA19 LEU 144 HA 0.02 0.06 0.51 -0.75 4.35 4.18 2kznA19 LEU 144 HB2 -0.06 0.02 0.12 -0.04 1.64 1.68 2kznA19 LEU 144 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.49 2kznA19 LEU 144 HG -0.22 -0.01 -0.01 -0.04 1.64 1.36 2kznA19 LEU 144 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 2kznA19 LEU 144 HD23 -0.10 0.03 -0.05 -0.04 0.89 0.72 2kznA19 GLU 145 H 0.03 0.40 0.15 -0.55 8.60 8.63 2kznA19 GLU 145 HA 0.02 0.06 0.40 -0.75 4.29 4.02 2kznA19 GLU 145 HB2 0.03 0.04 0.10 -0.04 2.09 2.21 2kznA19 GLU 145 HB3 0.06 -0.04 0.14 -0.04 1.99 2.11 2kznA19 GLU 145 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 2kznA19 GLU 145 HG3 0.07 0.01 -0.20 -0.04 2.34 2.18 2kznA19 HIS 146 H 0.12 0.14 -0.11 -0.55 8.41 8.02 2kznA19 HIS 146 HA 0.04 0.15 0.58 -0.75 4.63 4.63 2kznA19 HIS 146 HB2 0.02 0.05 -0.18 -0.04 3.26 3.11 2kznA19 HIS 146 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 2kznA19 HIS 146 HD2 -0.01 -0.04 -0.20 -0.04 6.97 6.68 2kznA19 HIS 146 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 2kznA19 HIS 147 H -0.15 0.28 -0.05 -0.55 8.41 7.95 2kznA19 HIS 147 HA 0.01 0.20 0.50 -0.75 4.63 4.58 2kznA19 HIS 147 HB2 -0.01 0.01 -0.17 -0.04 3.26 3.06 2kznA19 HIS 147 HB3 -0.05 0.04 -0.01 -0.04 3.20 3.13 2kznA19 HIS 147 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.91 2kznA19 HIS 147 HE1 0.04 0.00 0.01 -0.04 7.75 7.76