============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 -13.019 -1.649 12.626 -99.200 -91.000 TRP 18 1.040 -10.028 -3.877 3.161 -99.200 -91.000 TRP6 18 1.020 -7.695 -3.969 2.881 -99.200 -91.000 HIS 26 0.900 9.176 9.185 2.964 -99.200 -91.000 HIS 44 0.900 -3.182 -3.034 -10.116 -99.200 -91.000 TRP 62 1.040 9.329 8.702 -5.263 -99.200 -91.000 TRP6 62 1.020 8.853 7.857 -3.108 -99.200 -91.000 TYR 65 0.840 7.685 2.676 -6.723 -99.200 -91.000 TRP 68 1.040 9.331 -4.979 5.063 -99.200 -91.000 TRP6 68 1.020 10.914 -6.602 4.419 -99.200 -91.000 TRP 69 1.040 2.353 -8.811 5.077 -99.200 -91.000 TRP6 69 1.020 0.938 -10.174 3.772 -99.200 -91.000 TRP 75 1.040 12.158 -6.557 -0.082 -99.200 -91.000 TRP6 75 1.020 12.273 -4.201 -0.032 -99.200 -91.000 HIS 80 0.900 1.370 -7.195 -13.749 -99.200 -91.000 TRP 81 1.040 0.051 -12.224 -8.317 -99.200 -91.000 TRP6 81 1.020 0.119 -14.253 -7.116 -99.200 -91.000 PHE 96 1.000 6.000 2.506 -1.490 -99.200 -91.000 HIS 100 0.900 19.163 3.143 -4.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmcA16 GLY -5 HA2 -0.09 0.01 0.09 -0.51 4.01 3.50 2kmcA16 GLY -5 HA3 -0.08 -0.10 0.17 -0.51 4.01 3.49 2kmcA16 ILE -4 H -0.07 0.09 0.05 -0.55 8.25 7.78 2kmcA16 ILE -4 HA -0.07 0.09 0.37 -0.75 4.18 3.82 2kmcA16 ILE -4 HB -0.05 -0.03 0.11 -0.04 1.89 1.87 2kmcA16 ILE -4 HG12 -0.03 0.03 0.02 -0.04 1.49 1.47 2kmcA16 ILE -4 HG13 -0.03 -0.05 0.08 -0.04 1.21 1.17 2kmcA16 ILE -4 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.79 2kmcA16 ILE -4 HD13 -0.01 0.00 0.02 -0.04 0.88 0.86 2kmcA16 ASP -3 H -0.22 0.06 -0.12 -0.55 8.40 7.57 2kmcA16 ASP -3 HA -0.24 0.28 0.89 -0.75 4.63 4.81 2kmcA16 ASP -3 HB2 -0.67 -0.06 0.06 -0.04 2.71 2.01 2kmcA16 ASP -3 HB3 -0.53 0.03 -0.10 -0.04 2.70 2.07 2kmcA16 PRO -2 HA -0.17 0.06 0.52 -0.51 4.44 4.35 2kmcA16 PRO -2 HB2 -0.03 -0.01 0.11 -0.04 2.28 2.31 2kmcA16 PRO -2 HB3 -0.06 0.00 0.01 -0.04 2.02 1.93 2kmcA16 PRO -2 HG2 -0.07 0.00 0.06 -0.04 2.03 1.99 2kmcA16 PRO -2 HG3 -0.11 0.12 -0.03 -0.04 2.03 1.97 2kmcA16 PRO -2 HD2 -0.15 0.06 0.14 -0.04 3.68 3.70 2kmcA16 PRO -2 HD3 -0.16 0.32 0.06 -0.04 3.65 3.83 2kmcA16 PHE -1 H -0.08 0.22 0.14 -0.55 8.34 8.06 2kmcA16 PHE -1 HA 0.03 0.05 0.32 -0.75 4.62 4.28 2kmcA16 PHE -1 HB2 0.06 -0.06 0.24 -0.04 3.15 3.35 2kmcA16 PHE -1 HB3 0.04 0.00 0.03 -0.04 3.06 3.09 2kmcA16 PHE -1 HD2 0.02 -0.02 0.03 -0.04 7.28 7.28 2kmcA16 PHE -1 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 2kmcA16 PHE -1 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 2kmcA16 THR 0 H 0.10 0.26 0.28 -0.55 8.28 8.38 2kmcA16 THR 0 HA 0.11 0.27 0.95 -0.75 4.39 4.97 2kmcA16 THR 0 HB 0.05 -0.05 0.22 -0.04 4.32 4.50 2kmcA16 THR 0 HG23 0.05 0.02 -0.03 -0.04 1.22 1.21 2kmcA16 MET 1 H 0.08 0.19 0.09 -0.55 8.47 8.28 2kmcA16 MET 1 HA 0.05 0.17 0.75 -0.75 4.52 4.74 2kmcA16 MET 1 HB2 0.02 -0.10 0.13 -0.04 2.15 2.16 2kmcA16 MET 1 HB3 0.05 0.00 0.01 -0.04 2.03 2.05 2kmcA16 MET 1 HG2 0.05 0.05 0.03 -0.04 2.63 2.71 2kmcA16 MET 1 HG3 0.02 0.01 -0.21 -0.04 2.56 2.34 2kmcA16 MET 1 HE3 -0.00 0.00 -0.08 -0.04 2.10 1.97 2kmcA16 LEU 2 H 0.02 0.04 0.12 -0.55 8.37 8.00 2kmcA16 LEU 2 HA 0.01 -0.00 0.31 -0.75 4.35 3.90 2kmcA16 LEU 2 HB2 0.00 0.23 -0.16 -0.04 1.64 1.67 2kmcA16 LEU 2 HB3 -0.00 -0.22 0.26 -0.04 1.64 1.64 2kmcA16 LEU 2 HG -0.01 0.03 -0.01 -0.04 1.64 1.62 2kmcA16 LEU 2 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 2kmcA16 LEU 2 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2kmcA16 SER 3 H 0.00 0.14 0.16 -0.55 8.46 8.22 2kmcA16 SER 3 HA 0.01 0.20 0.91 -0.75 4.49 4.85 2kmcA16 SER 3 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.91 2kmcA16 SER 3 HB3 0.00 -0.06 -0.00 -0.04 3.93 3.83 2kmcA16 SER 4 H 0.01 0.10 0.08 -0.55 8.46 8.11 2kmcA16 SER 4 HA 0.00 0.22 0.76 -0.75 4.49 4.72 2kmcA16 SER 4 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 2kmcA16 SER 4 HB3 0.01 -0.14 -0.16 -0.04 3.93 3.60 2kmcA16 GLY 5 H 0.00 0.02 -0.00 -0.55 8.43 7.91 2kmcA16 GLY 5 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2kmcA16 GLY 5 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 2kmcA16 ASP 6 H -0.00 0.23 0.21 -0.55 8.40 8.29 2kmcA16 ASP 6 HA -0.00 0.02 0.40 -0.75 4.63 4.29 2kmcA16 ASP 6 HB2 -0.00 0.05 0.17 -0.04 2.71 2.88 2kmcA16 ASP 6 HB3 -0.00 0.01 0.00 -0.04 2.70 2.66 2kmcA16 LEU 7 H -0.00 0.14 0.15 -0.55 8.37 8.11 2kmcA16 LEU 7 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 2kmcA16 LEU 7 HB2 -0.00 -0.05 -0.06 -0.04 1.64 1.49 2kmcA16 LEU 7 HB3 -0.00 0.22 0.20 -0.04 1.64 2.02 2kmcA16 LEU 7 HG 0.00 0.02 -0.15 -0.04 1.64 1.47 2kmcA16 LEU 7 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 2kmcA16 LEU 7 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 2kmcA16 THR 8 H -0.00 0.64 0.32 -0.55 8.28 8.70 2kmcA16 THR 8 HA 0.01 0.03 0.30 -0.75 4.39 3.97 2kmcA16 THR 8 HB 0.01 0.22 -0.21 -0.04 4.32 4.30 2kmcA16 THR 8 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.98 2kmcA16 SER 9 H 0.01 0.15 -0.07 -0.55 8.46 8.01 2kmcA16 SER 9 HA -0.01 0.10 0.49 -0.75 4.49 4.33 2kmcA16 SER 9 HB2 -0.00 -0.06 0.15 -0.04 3.95 4.00 2kmcA16 SER 9 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 2kmcA16 ALA 10 H 0.02 0.13 -0.03 -0.55 8.40 7.97 2kmcA16 ALA 10 HA 0.09 0.13 0.60 -0.75 4.34 4.41 2kmcA16 ALA 10 HB3 0.12 -0.01 0.13 -0.04 1.41 1.61 2kmcA16 SER 11 H 0.07 0.36 0.21 -0.55 8.46 8.55 2kmcA16 SER 11 HA -0.34 0.31 0.87 -0.75 4.49 4.58 2kmcA16 SER 11 HB2 -0.11 -0.01 -0.20 -0.04 3.95 3.59 2kmcA16 SER 11 HB3 -0.12 -0.05 -0.32 -0.04 3.93 3.41 2kmcA16 TRP 12 H -0.79 0.66 0.29 -0.55 7.97 7.59 2kmcA16 TRP 12 HA 0.04 0.35 0.98 -0.75 4.62 5.23 2kmcA16 TRP 12 HB2 0.03 0.02 -0.03 -0.04 3.23 3.21 2kmcA16 TRP 12 HB3 0.03 0.04 -0.10 -0.04 3.23 3.16 2kmcA16 TRP 12 HD1 -0.01 -0.02 -0.30 -0.04 7.22 6.85 2kmcA16 TRP 12 HE1 -0.02 -0.11 -0.10 -0.04 10.20 9.94 2kmcA16 TRP 12 HE3 -0.02 0.09 -0.48 -0.04 7.59 7.14 2kmcA16 TRP 12 HZ2 -0.04 -0.07 -0.19 -0.04 7.44 7.10 2kmcA16 TRP 12 HZ3 -0.08 0.07 -0.33 -0.04 7.13 6.75 2kmcA16 TRP 12 HH2 -0.09 0.20 -0.08 -0.04 7.19 7.17 2kmcA16 GLU 13 H 0.28 0.20 0.16 -0.55 8.60 8.70 2kmcA16 GLU 13 HA 0.05 0.19 0.56 -0.75 4.29 4.34 2kmcA16 GLU 13 HB2 0.10 -0.01 0.18 -0.04 2.09 2.32 2kmcA16 GLU 13 HB3 0.05 0.01 -0.12 -0.04 1.99 1.89 2kmcA16 GLU 13 HG2 0.03 0.01 -0.16 -0.04 2.34 2.18 2kmcA16 GLU 13 HG3 0.08 0.02 0.02 -0.04 2.34 2.41 2kmcA16 LEU 14 H 0.04 0.87 0.42 -0.55 8.37 9.16 2kmcA16 LEU 14 HA 0.22 0.15 0.92 -0.75 4.35 4.89 2kmcA16 LEU 14 HB2 0.48 -0.05 -0.07 -0.04 1.64 1.97 2kmcA16 LEU 14 HB3 0.01 -0.01 0.17 -0.04 1.64 1.77 2kmcA16 LEU 14 HG 0.05 0.00 -0.34 -0.04 1.64 1.32 2kmcA16 LEU 14 HD13 0.14 0.00 -0.09 -0.04 0.93 0.94 2kmcA16 LEU 14 HD23 0.10 -0.03 -0.14 -0.04 0.89 0.78 2kmcA16 VAL 15 H 0.08 0.26 0.13 -0.55 8.24 8.15 2kmcA16 VAL 15 HA 0.03 0.23 0.86 -0.75 4.13 4.49 2kmcA16 VAL 15 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 2kmcA16 VAL 15 HG13 0.04 0.01 0.10 -0.04 0.97 1.08 2kmcA16 VAL 15 HG23 0.03 -0.01 -0.36 -0.04 0.95 0.57 2kmcA16 VAL 16 H 0.02 0.82 0.33 -0.55 8.24 8.87 2kmcA16 VAL 16 HA 0.05 0.31 0.98 -0.75 4.13 4.71 2kmcA16 VAL 16 HB 0.01 -0.02 0.10 -0.04 2.12 2.16 2kmcA16 VAL 16 HG13 0.08 -0.03 -0.41 -0.04 0.97 0.57 2kmcA16 VAL 16 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.68 2kmcA16 ARG 17 H 0.08 0.71 0.36 -0.55 8.46 9.07 2kmcA16 ARG 17 HA 0.08 0.20 0.74 -0.75 4.34 4.60 2kmcA16 ARG 17 HB2 0.09 -0.01 0.20 -0.04 1.90 2.14 2kmcA16 ARG 17 HB3 0.07 -0.01 -0.07 -0.04 1.80 1.75 2kmcA16 ARG 17 HG2 0.06 -0.00 -0.14 -0.04 1.67 1.54 2kmcA16 ARG 17 HG3 0.07 0.05 -0.05 -0.04 1.67 1.69 2kmcA16 ARG 17 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.18 2kmcA16 ARG 17 HD3 0.06 -0.02 -0.07 -0.04 3.22 3.15 2kmcA16 VAL 18 H 0.11 0.99 0.44 -0.55 8.24 9.23 2kmcA16 VAL 18 HA 0.12 0.15 0.92 -0.75 4.13 4.57 2kmcA16 VAL 18 HB 0.09 -0.08 0.21 -0.04 2.12 2.30 2kmcA16 VAL 18 HG13 -0.16 -0.00 -0.15 -0.04 0.97 0.62 2kmcA16 VAL 18 HG23 0.21 0.03 0.03 -0.04 0.95 1.17 2kmcA16 ASP 19 H -0.06 0.81 0.41 -0.55 8.40 9.02 2kmcA16 ASP 19 HA -0.00 0.36 1.03 -0.75 4.63 5.26 2kmcA16 ASP 19 HB2 -0.05 -0.01 0.02 -0.04 2.71 2.63 2kmcA16 ASP 19 HB3 -0.08 -0.03 0.16 -0.04 2.70 2.71 2kmcA16 HIS 20 H 0.10 0.34 0.27 -0.55 8.41 8.58 2kmcA16 HIS 20 HA -0.09 0.14 0.69 -0.75 4.63 4.61 2kmcA16 HIS 20 HB2 -0.02 -0.05 0.06 -0.04 3.26 3.21 2kmcA16 HIS 20 HB3 -0.07 0.06 -0.15 -0.04 3.20 2.99 2kmcA16 HIS 20 HD2 0.05 0.13 -0.14 -0.04 6.97 6.97 2kmcA16 HIS 20 HE1 0.27 0.01 -0.12 -0.04 7.75 7.86 2kmcA16 ALA 21 H -0.19 0.22 0.18 -0.55 8.40 8.06 2kmcA16 ALA 21 HA -0.08 0.01 0.59 -0.75 4.34 4.11 2kmcA16 ALA 21 HB3 -0.19 0.02 0.20 -0.04 1.41 1.40 2kmcA16 ASN 22 H -0.04 0.08 0.28 -0.55 8.53 8.30 2kmcA16 ASN 22 HA -0.07 0.08 0.50 -0.75 4.76 4.52 2kmcA16 ASN 22 HB2 -0.07 0.13 -0.32 -0.04 2.88 2.59 2kmcA16 ASN 22 HB3 -0.02 -0.03 -0.26 -0.04 2.79 2.44 2kmcA16 ASN 22 HD21 -0.03 0.04 -0.33 -0.04 7.03 6.66 2kmcA16 ASN 22 HD22 -0.04 -0.01 -0.11 -0.04 7.74 7.54 2kmcA16 GLY 23 H -0.01 0.20 0.11 -0.55 8.43 8.18 2kmcA16 GLY 23 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2kmcA16 GLY 23 HA3 -0.02 0.21 0.76 -0.51 4.01 4.46 2kmcA16 GLU 24 H -0.01 0.07 0.16 -0.55 8.60 8.27 2kmcA16 GLU 24 HA 0.00 -0.04 0.41 -0.75 4.29 3.91 2kmcA16 GLU 24 HB2 -0.00 0.16 -0.09 -0.04 2.09 2.11 2kmcA16 GLU 24 HB3 0.00 0.01 0.08 -0.04 1.99 2.03 2kmcA16 GLU 24 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.20 2kmcA16 GLU 24 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 2kmcA16 GLN 25 H 0.05 0.10 0.13 -0.55 8.47 8.20 2kmcA16 GLN 25 HA 0.04 0.19 0.76 -0.75 4.36 4.60 2kmcA16 GLN 25 HB2 0.14 -0.14 0.08 -0.04 2.15 2.19 2kmcA16 GLN 25 HB3 0.06 0.04 -0.05 -0.04 2.02 2.02 2kmcA16 GLN 25 HG2 0.01 0.12 -0.62 -0.04 2.40 1.87 2kmcA16 GLN 25 HG3 -0.05 -0.03 -0.16 -0.04 2.39 2.11 2kmcA16 GLN 25 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.79 2kmcA16 GLN 25 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2kmcA16 GLN 26 H 0.06 0.22 0.06 -0.55 8.47 8.26 2kmcA16 GLN 26 HA 0.10 0.35 0.95 -0.75 4.36 5.00 2kmcA16 GLN 26 HB2 0.05 0.00 0.14 -0.04 2.15 2.30 2kmcA16 GLN 26 HB3 0.06 -0.00 -0.04 -0.04 2.02 1.99 2kmcA16 GLN 26 HG2 0.04 -0.09 -0.25 -0.04 2.40 2.06 2kmcA16 GLN 26 HG3 0.03 0.02 -0.07 -0.04 2.39 2.33 2kmcA16 GLN 26 HE21 0.04 0.05 -0.21 -0.04 6.97 6.81 2kmcA16 GLN 26 HE22 0.02 -0.03 -0.27 -0.04 7.69 7.36 2kmcA16 THR 27 H 0.18 0.70 0.23 -0.55 8.28 8.83 2kmcA16 THR 27 HA 0.10 0.16 0.93 -0.75 4.39 4.83 2kmcA16 THR 27 HB 0.29 -0.05 0.16 -0.04 4.32 4.68 2kmcA16 THR 27 HG23 0.11 0.02 -0.12 -0.04 1.22 1.19 2kmcA16 GLU 28 H 0.06 0.22 0.08 -0.55 8.60 8.41 2kmcA16 GLU 28 HA 0.06 0.23 0.75 -0.75 4.29 4.57 2kmcA16 GLU 28 HB2 0.04 0.00 0.15 -0.04 2.09 2.24 2kmcA16 GLU 28 HB3 0.04 0.01 -0.10 -0.04 1.99 1.89 2kmcA16 GLU 28 HG2 0.05 -0.01 -0.19 -0.04 2.34 2.15 2kmcA16 GLU 28 HG3 0.05 0.02 -0.14 -0.04 2.34 2.23 2kmcA16 ILE 29 H 0.05 0.74 0.31 -0.55 8.25 8.80 2kmcA16 ILE 29 HA 0.02 0.13 0.81 -0.75 4.18 4.39 2kmcA16 ILE 29 HB 0.01 0.00 0.18 -0.04 1.89 2.04 2kmcA16 ILE 29 HG12 0.07 -0.01 -0.18 -0.04 1.49 1.34 2kmcA16 ILE 29 HG13 0.04 0.02 -0.02 -0.04 1.21 1.21 2kmcA16 ILE 29 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.67 2kmcA16 ILE 29 HD13 0.04 0.03 -0.15 -0.04 0.88 0.76 2kmcA16 THR 30 H 0.00 0.22 0.11 -0.55 8.28 8.06 2kmcA16 THR 30 HA 0.01 0.16 0.73 -0.75 4.39 4.54 2kmcA16 THR 30 HB -0.00 0.00 0.13 -0.04 4.32 4.41 2kmcA16 THR 30 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.93 2kmcA16 LEU 31 H -0.02 0.71 0.22 -0.55 8.37 8.73 2kmcA16 LEU 31 HA -0.06 0.15 0.85 -0.75 4.35 4.54 2kmcA16 LEU 31 HB2 -0.10 0.03 0.07 -0.04 1.64 1.60 2kmcA16 LEU 31 HB3 -0.12 0.01 -0.06 -0.04 1.64 1.42 2kmcA16 LEU 31 HG -0.07 0.00 -0.25 -0.04 1.64 1.28 2kmcA16 LEU 31 HD13 -0.13 -0.01 -0.16 -0.04 0.93 0.58 2kmcA16 LEU 31 HD23 -0.07 0.04 -0.14 -0.04 0.89 0.67 2kmcA16 ARG 32 H -0.09 0.19 0.10 -0.55 8.46 8.11 2kmcA16 ARG 32 HA -0.12 0.25 0.80 -0.75 4.34 4.52 2kmcA16 ARG 32 HB2 -0.05 -0.01 -0.06 -0.04 1.90 1.75 2kmcA16 ARG 32 HB3 -0.09 -0.01 0.12 -0.04 1.80 1.79 2kmcA16 ARG 32 HG2 -0.14 -0.01 -0.37 -0.04 1.67 1.11 2kmcA16 ARG 32 HG3 -0.06 -0.00 -0.38 -0.04 1.67 1.19 2kmcA16 ARG 32 HD2 -0.03 0.07 -0.15 -0.04 3.22 3.07 2kmcA16 ARG 32 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.00 2kmcA16 VAL 33 H -0.49 0.72 0.35 -0.55 8.24 8.27 2kmcA16 VAL 33 HA -0.35 0.18 0.88 -0.75 4.13 4.09 2kmcA16 VAL 33 HB -0.49 -0.01 0.06 -0.04 2.12 1.64 2kmcA16 VAL 33 HG13 -0.25 -0.01 -0.25 -0.04 0.97 0.42 2kmcA16 VAL 33 HG23 -0.98 0.02 -0.04 -0.04 0.95 -0.10 2kmcA16 SER 34 H -0.36 0.13 0.20 -0.55 8.46 7.87 2kmcA16 SER 34 HA -0.45 0.45 1.09 -0.75 4.49 4.82 2kmcA16 SER 34 HB2 -0.09 -0.14 0.13 -0.04 3.95 3.81 2kmcA16 SER 34 HB3 -0.16 0.15 0.01 -0.04 3.93 3.89 2kmcA16 GLY 35 H 0.09 0.32 0.20 -0.55 8.43 8.49 2kmcA16 GLY 35 HA2 0.32 0.11 0.42 -0.51 4.01 4.35 2kmcA16 GLY 35 HA3 0.23 0.11 0.35 -0.51 4.01 4.19 2kmcA16 ASP 36 H 0.01 0.13 -0.23 -0.55 8.40 7.76 2kmcA16 ASP 36 HA 0.04 0.10 0.55 -0.75 4.63 4.57 2kmcA16 ASP 36 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 2kmcA16 ASP 36 HB3 0.01 0.05 0.16 -0.04 2.70 2.88 2kmcA16 LEU 37 H -0.03 0.30 -0.63 -0.55 8.37 7.46 2kmcA16 LEU 37 HA -0.04 0.14 0.82 -0.75 4.35 4.52 2kmcA16 LEU 37 HB2 -0.15 -0.08 0.08 -0.04 1.64 1.46 2kmcA16 LEU 37 HB3 -0.16 0.11 0.15 -0.04 1.64 1.70 2kmcA16 LEU 37 HG -0.21 0.08 -0.30 -0.04 1.64 1.17 2kmcA16 LEU 37 HD13 -0.20 -0.01 0.02 -0.04 0.93 0.70 2kmcA16 LEU 37 HD23 -0.21 0.02 -0.06 -0.04 0.89 0.60 2kmcA16 HIS 38 H -0.00 0.17 0.12 -0.55 8.41 8.14 2kmcA16 HIS 38 HA 0.07 0.11 0.45 -0.75 4.63 4.51 2kmcA16 HIS 38 HB2 0.08 0.21 -0.18 -0.04 3.26 3.32 2kmcA16 HIS 38 HB3 0.04 0.05 -0.12 -0.04 3.20 3.13 2kmcA16 HIS 38 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.93 2kmcA16 HIS 38 HE1 -0.04 0.05 0.02 -0.04 7.75 7.74 2kmcA16 ILE 39 H 0.19 0.84 0.26 -0.55 8.25 8.99 2kmcA16 ILE 39 HA -0.00 0.03 0.25 -0.75 4.18 3.71 2kmcA16 ILE 39 HB 0.15 -0.06 0.11 -0.04 1.89 2.05 2kmcA16 ILE 39 HG12 0.16 0.30 0.06 -0.04 1.49 1.97 2kmcA16 ILE 39 HG13 0.13 -0.01 -0.07 -0.04 1.21 1.23 2kmcA16 ILE 39 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.85 2kmcA16 ILE 39 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 2kmcA16 GLY 40 H 0.22 0.63 -0.02 -0.55 8.43 8.72 2kmcA16 GLY 40 HA2 0.10 0.04 0.41 -0.51 4.01 4.05 2kmcA16 GLY 40 HA3 0.18 0.10 0.30 -0.51 4.01 4.07 2kmcA16 GLY 41 H -0.51 0.38 -0.31 -0.55 8.43 7.45 2kmcA16 GLY 41 HA2 -0.17 0.09 0.46 -0.51 4.01 3.89 2kmcA16 GLY 41 HA3 -0.48 0.04 0.28 -0.51 4.01 3.34 2kmcA16 VAL 42 H -0.18 0.34 -0.50 -0.55 8.24 7.35 2kmcA16 VAL 42 HA -0.19 0.15 0.74 -0.75 4.13 4.08 2kmcA16 VAL 42 HB -0.13 0.09 0.13 -0.04 2.12 2.17 2kmcA16 VAL 42 HG13 -0.16 -0.00 -0.14 -0.04 0.97 0.62 2kmcA16 VAL 42 HG23 -0.15 0.06 -0.21 -0.04 0.95 0.61 2kmcA16 MET 43 H -0.14 0.60 0.11 -0.55 8.47 8.50 2kmcA16 MET 43 HA -0.74 0.04 0.30 -0.75 4.52 3.37 2kmcA16 MET 43 HB2 0.10 0.09 0.06 -0.04 2.15 2.35 2kmcA16 MET 43 HB3 -0.18 -0.01 -0.05 -0.04 2.03 1.75 2kmcA16 MET 43 HG2 -0.17 -0.03 -0.03 -0.04 2.63 2.36 2kmcA16 MET 43 HG3 -0.01 0.21 0.06 -0.04 2.56 2.78 2kmcA16 MET 43 HE3 0.23 0.02 -0.04 -0.04 2.10 2.27 2kmcA16 LEU 44 H -0.12 0.35 -0.33 -0.55 8.37 7.72 2kmcA16 LEU 44 HA -0.18 0.05 0.44 -0.75 4.35 3.90 2kmcA16 LEU 44 HB2 -0.02 0.13 0.12 -0.04 1.64 1.83 2kmcA16 LEU 44 HB3 -0.10 0.04 0.01 -0.04 1.64 1.55 2kmcA16 LEU 44 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 2kmcA16 LEU 44 HD13 -0.09 -0.01 -0.21 -0.04 0.93 0.58 2kmcA16 LEU 44 HD23 -0.07 -0.02 0.05 -0.04 0.89 0.81 2kmcA16 LYS 45 H -0.19 0.25 -0.54 -0.55 8.42 7.38 2kmcA16 LYS 45 HA -0.14 0.03 0.34 -0.75 4.32 3.79 2kmcA16 LYS 45 HB2 -0.18 0.21 0.14 -0.04 1.87 2.00 2kmcA16 LYS 45 HB3 -0.14 -0.05 0.02 -0.04 1.79 1.58 2kmcA16 LYS 45 HG2 -0.12 -0.06 0.04 -0.04 1.46 1.28 2kmcA16 LYS 45 HG3 -0.15 0.22 0.13 -0.04 1.46 1.62 2kmcA16 LYS 45 HD2 -0.17 -0.01 0.08 -0.04 1.69 1.55 2kmcA16 LYS 45 HD3 -0.13 -0.04 0.01 -0.04 1.68 1.48 2kmcA16 LYS 45 HE2 -0.14 -0.05 0.01 -0.04 2.99 2.77 2kmcA16 LYS 45 HE3 -0.11 -0.03 0.02 -0.04 2.99 2.83 2kmcA16 LEU 46 H -0.31 0.33 -0.40 -0.55 8.37 7.43 2kmcA16 LEU 46 HA -0.14 0.05 0.47 -0.75 4.35 3.97 2kmcA16 LEU 46 HB2 -0.65 0.26 0.16 -0.04 1.64 1.37 2kmcA16 LEU 46 HB3 -0.09 -0.02 -0.06 -0.04 1.64 1.43 2kmcA16 LEU 46 HG -0.34 -0.05 -0.05 -0.04 1.64 1.16 2kmcA16 LEU 46 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 2kmcA16 LEU 46 HD23 -0.36 -0.03 -0.13 -0.04 0.89 0.33 2kmcA16 VAL 47 H -0.38 0.38 -0.13 -0.55 8.24 7.56 2kmcA16 VAL 47 HA -0.47 0.00 0.42 -0.75 4.13 3.33 2kmcA16 VAL 47 HB -0.49 0.12 0.14 -0.04 2.12 1.85 2kmcA16 VAL 47 HG13 -0.67 -0.01 -0.06 -0.04 0.97 0.19 2kmcA16 VAL 47 HG23 -1.41 0.02 0.02 -0.04 0.95 -0.47 2kmcA16 GLU 48 H -0.22 0.59 -0.13 -0.55 8.60 8.29 2kmcA16 GLU 48 HA -0.11 0.01 0.35 -0.75 4.29 3.78 2kmcA16 GLU 48 HB2 -0.12 0.01 0.03 -0.04 2.09 1.97 2kmcA16 GLU 48 HB3 -0.12 0.01 0.11 -0.04 1.99 1.95 2kmcA16 GLU 48 HG2 -0.08 -0.05 -0.05 -0.04 2.34 2.12 2kmcA16 GLU 48 HG3 -0.07 0.05 -0.19 -0.04 2.34 2.09 2kmcA16 GLN 49 H -0.12 0.56 -0.27 -0.55 8.47 8.10 2kmcA16 GLN 49 HA -0.05 0.01 0.38 -0.75 4.36 3.95 2kmcA16 GLN 49 HB2 -0.07 -0.01 0.10 -0.04 2.15 2.12 2kmcA16 GLN 49 HB3 -0.06 0.05 0.17 -0.04 2.02 2.13 2kmcA16 GLN 49 HG2 -0.03 -0.09 -0.07 -0.04 2.40 2.17 2kmcA16 GLN 49 HG3 -0.02 0.03 -0.25 -0.04 2.39 2.11 2kmcA16 GLN 49 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 2kmcA16 GLN 49 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2kmcA16 MET 50 H -0.05 0.46 -0.11 -0.55 8.47 8.22 2kmcA16 MET 50 HA 0.03 0.04 0.36 -0.75 4.52 4.19 2kmcA16 MET 50 HB2 0.05 -0.02 0.08 -0.04 2.15 2.22 2kmcA16 MET 50 HB3 0.14 -0.05 -0.12 -0.04 2.03 1.95 2kmcA16 MET 50 HG2 0.09 -0.04 -0.05 -0.04 2.63 2.59 2kmcA16 MET 50 HG3 0.04 0.13 0.06 -0.04 2.56 2.75 2kmcA16 MET 50 HE3 0.15 -0.01 -0.20 -0.04 2.10 2.00 2kmcA16 ASN 51 H -0.05 0.50 -0.07 -0.55 8.53 8.37 2kmcA16 ASN 51 HA -0.01 -0.01 0.34 -0.75 4.76 4.32 2kmcA16 ASN 51 HB2 -0.02 0.12 -0.08 -0.04 2.88 2.86 2kmcA16 ASN 51 HB3 0.01 0.15 0.18 -0.04 2.79 3.09 2kmcA16 ASN 51 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2kmcA16 ASN 51 HD22 0.02 -0.08 -0.02 -0.04 7.74 7.62 2kmcA16 ILE 52 H 0.17 0.16 0.03 -0.55 8.25 8.06 2kmcA16 ILE 52 HA 0.13 0.20 0.84 -0.75 4.18 4.60 2kmcA16 ILE 52 HB 0.50 -0.07 -0.07 -0.04 1.89 2.21 2kmcA16 ILE 52 HG12 0.08 0.14 -0.22 -0.04 1.49 1.45 2kmcA16 ILE 52 HG13 0.16 -0.08 -0.72 -0.04 1.21 0.53 2kmcA16 ILE 52 HG23 0.09 0.00 -0.24 -0.04 0.93 0.75 2kmcA16 ILE 52 HD13 0.14 -0.01 -0.14 -0.04 0.88 0.83 2kmcA16 ALA 53 H 0.11 0.19 0.05 -0.55 8.40 8.20 2kmcA16 ALA 53 HA 0.18 0.07 0.51 -0.75 4.34 4.35 2kmcA16 ALA 53 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2kmcA16 GLN 54 H 0.23 0.32 0.30 -0.55 8.47 8.77 2kmcA16 GLN 54 HA -0.18 0.18 0.62 -0.75 4.36 4.23 2kmcA16 GLN 54 HB2 -1.32 0.01 -0.13 -0.04 2.15 0.67 2kmcA16 GLN 54 HB3 -0.62 -0.06 0.13 -0.04 2.02 1.43 2kmcA16 GLN 54 HG2 -0.11 0.19 -0.29 -0.04 2.40 2.16 2kmcA16 GLN 54 HG3 0.04 -0.02 -0.49 -0.04 2.39 1.88 2kmcA16 GLN 54 HE21 -0.37 0.00 0.07 -0.04 6.97 6.63 2kmcA16 GLN 54 HE22 -0.18 -0.16 -0.15 -0.04 7.69 7.16 2kmcA16 ASP 55 H -0.43 0.22 0.13 -0.55 8.40 7.77 2kmcA16 ASP 55 HA -0.12 0.16 0.91 -0.75 4.63 4.83 2kmcA16 ASP 55 HB2 -0.17 0.07 0.10 -0.04 2.71 2.67 2kmcA16 ASP 55 HB3 -0.27 0.02 0.23 -0.04 2.70 2.64 2kmcA16 TRP 56 H 0.16 0.29 0.04 -0.55 7.97 7.91 2kmcA16 TRP 56 HA 0.14 0.18 0.78 -0.75 4.62 4.97 2kmcA16 TRP 56 HB2 0.11 0.04 0.10 -0.04 3.23 3.44 2kmcA16 TRP 56 HB3 0.02 -0.01 0.09 -0.04 3.23 3.29 2kmcA16 TRP 56 HD1 0.02 0.07 -0.01 -0.04 7.22 7.25 2kmcA16 TRP 56 HE1 0.02 0.38 0.13 -0.04 10.20 10.69 2kmcA16 TRP 56 HE3 -0.21 -0.04 -0.07 -0.04 7.59 7.23 2kmcA16 TRP 56 HZ2 0.08 0.03 -0.06 -0.04 7.44 7.45 2kmcA16 TRP 56 HZ3 -0.30 0.02 -0.08 -0.04 7.13 6.72 2kmcA16 TRP 56 HH2 -0.04 0.01 -0.11 -0.04 7.19 7.02 2kmcA16 SER 57 H 0.13 0.13 -0.39 -0.55 8.46 7.79 2kmcA16 SER 57 HA 0.17 0.12 0.44 -0.75 4.49 4.46 2kmcA16 SER 57 HB2 0.11 -0.03 0.07 -0.04 3.95 4.06 2kmcA16 SER 57 HB3 0.08 0.05 0.02 -0.04 3.93 4.04 2kmcA16 ASP 58 H 0.16 0.09 -0.14 -0.55 8.40 7.97 2kmcA16 ASP 58 HA -0.04 0.24 0.90 -0.75 4.63 4.98 2kmcA16 ASP 58 HB2 -0.04 0.05 -0.04 -0.04 2.71 2.63 2kmcA16 ASP 58 HB3 0.00 0.07 -0.13 -0.04 2.70 2.60 2kmcA16 TYR 59 H -0.28 0.34 0.06 -0.55 8.29 7.86 2kmcA16 TYR 59 HA 0.14 -0.13 1.05 -0.75 4.56 4.86 2kmcA16 TYR 59 HB2 0.08 0.06 -0.07 -0.04 3.06 3.09 2kmcA16 TYR 59 HB3 0.27 -0.00 -0.12 -0.04 2.98 3.08 2kmcA16 TYR 59 HD2 0.52 -0.05 -0.34 -0.04 7.15 7.24 2kmcA16 TYR 59 HE2 0.18 0.05 -0.06 -0.04 6.85 6.98 2kmcA16 ALA 60 H 0.45 0.53 0.25 -0.55 8.40 9.09 2kmcA16 ALA 60 HA 0.48 0.11 0.61 -0.75 4.34 4.78 2kmcA16 ALA 60 HB3 0.52 0.05 -0.07 -0.04 1.41 1.87 2kmcA16 LEU 61 H 0.40 0.24 0.23 -0.55 8.37 8.70 2kmcA16 LEU 61 HA 0.53 0.15 0.87 -0.75 4.35 5.15 2kmcA16 LEU 61 HB2 0.20 -0.02 0.13 -0.04 1.64 1.90 2kmcA16 LEU 61 HB3 0.17 -0.08 0.11 -0.04 1.64 1.80 2kmcA16 LEU 61 HG 0.07 0.05 -0.06 -0.04 1.64 1.67 2kmcA16 LEU 61 HD13 0.09 0.01 -0.02 -0.04 0.93 0.97 2kmcA16 LEU 61 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.76 2kmcA16 TRP 62 H 0.30 0.89 0.39 -0.55 7.97 9.01 2kmcA16 TRP 62 HA -0.23 0.31 1.08 -0.75 4.62 5.04 2kmcA16 TRP 62 HB2 -0.77 0.03 -0.11 -0.04 3.23 2.34 2kmcA16 TRP 62 HB3 -0.20 -0.07 0.03 -0.04 3.23 2.95 2kmcA16 TRP 62 HD1 -0.09 -0.09 -0.13 -0.04 7.22 6.87 2kmcA16 TRP 62 HE1 -0.08 0.02 -0.10 -0.04 10.20 10.00 2kmcA16 TRP 62 HE3 -2.23 -0.01 -0.30 -0.04 7.59 5.00 2kmcA16 TRP 62 HZ2 -0.09 0.05 -0.06 -0.04 7.44 7.31 2kmcA16 TRP 62 HZ3 -0.48 0.00 -0.27 -0.04 7.13 6.34 2kmcA16 TRP 62 HH2 -0.05 0.09 -0.17 -0.04 7.19 7.02 2kmcA16 TRP 63 H -0.26 0.62 0.26 -0.55 7.97 8.03 2kmcA16 TRP 63 HA -0.20 0.13 0.88 -0.75 4.62 4.68 2kmcA16 TRP 63 HB2 -0.19 0.04 0.06 -0.04 3.23 3.11 2kmcA16 TRP 63 HB3 -0.37 -0.05 0.17 -0.04 3.23 2.94 2kmcA16 TRP 63 HD1 -0.15 -0.10 0.03 -0.04 7.22 6.96 2kmcA16 TRP 63 HE1 -0.06 -0.02 0.01 -0.04 10.20 10.08 2kmcA16 TRP 63 HE3 -0.07 -0.04 -0.08 -0.04 7.59 7.37 2kmcA16 TRP 63 HZ2 -0.04 0.02 -0.04 -0.04 7.44 7.34 2kmcA16 TRP 63 HZ3 0.01 0.21 -0.15 -0.04 7.13 7.16 2kmcA16 TRP 63 HH2 -0.01 0.19 -0.44 -0.04 7.19 6.89 2kmcA16 GLU 64 H 0.15 0.59 0.39 -0.55 8.60 9.19 2kmcA16 GLU 64 HA -0.09 0.06 0.26 -0.75 4.29 3.77 2kmcA16 GLU 64 HB2 0.25 -0.00 0.00 -0.04 2.09 2.30 2kmcA16 GLU 64 HB3 0.15 0.05 0.11 -0.04 1.99 2.26 2kmcA16 GLU 64 HG2 0.12 0.03 -0.15 -0.04 2.34 2.30 2kmcA16 GLU 64 HG3 0.28 -0.00 0.02 -0.04 2.34 2.59 2kmcA16 GLN 65 H 0.30 0.17 -0.00 -0.55 8.47 8.39 2kmcA16 GLN 65 HA -0.04 0.13 0.40 -0.75 4.36 4.09 2kmcA16 GLN 65 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.10 2kmcA16 GLN 65 HB3 -0.08 0.07 0.05 -0.04 2.02 2.02 2kmcA16 GLN 65 HG2 0.08 0.08 0.09 -0.04 2.40 2.61 2kmcA16 GLN 65 HG3 0.22 -0.06 0.19 -0.04 2.39 2.70 2kmcA16 GLN 65 HE21 0.10 0.04 0.10 -0.04 6.97 7.16 2kmcA16 GLN 65 HE22 0.12 0.22 0.03 -0.04 7.69 8.02 2kmcA16 LYS 66 H -0.61 0.01 -0.41 -0.55 8.42 6.86 2kmcA16 LYS 66 HA -0.44 0.19 0.64 -0.75 4.32 3.96 2kmcA16 LYS 66 HB2 -0.75 -0.05 -0.04 -0.04 1.87 1.00 2kmcA16 LYS 66 HB3 -0.55 0.03 -0.01 -0.04 1.79 1.22 2kmcA16 LYS 66 HG2 -2.21 -0.13 -0.12 -0.04 1.46 -1.04 2kmcA16 LYS 66 HG3 -1.80 0.02 -0.06 -0.04 1.46 -0.41 2kmcA16 LYS 66 HD2 -0.55 0.02 -0.03 -0.04 1.69 1.09 2kmcA16 LYS 66 HD3 -0.57 0.09 -0.16 -0.04 1.68 0.99 2kmcA16 LYS 66 HE2 -0.73 -0.05 -0.09 -0.04 2.99 2.08 2kmcA16 LYS 66 HE3 -0.83 0.04 -0.05 -0.04 2.99 2.11 2kmcA16 ARG 67 H -0.49 0.12 -0.30 -0.55 8.46 7.24 2kmcA16 ARG 67 HA -1.08 -0.02 0.31 -0.75 4.34 2.79 2kmcA16 ARG 67 HB2 -0.12 0.15 0.24 -0.04 1.90 2.13 2kmcA16 ARG 67 HB3 0.10 -0.07 0.13 -0.04 1.80 1.92 2kmcA16 ARG 67 HG2 0.08 0.03 0.01 -0.04 1.67 1.75 2kmcA16 ARG 67 HG3 -0.10 0.05 -0.36 -0.04 1.67 1.22 2kmcA16 ARG 67 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.17 2kmcA16 ARG 67 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.17 2kmcA16 CYS 68 H -1.46 0.29 0.08 -0.55 8.50 6.87 2kmcA16 CYS 68 HA -0.20 0.18 0.80 -0.75 4.58 4.61 2kmcA16 CYS 68 HB2 -0.26 0.21 -0.42 -0.04 2.97 2.45 2kmcA16 CYS 68 HB3 -0.22 -0.12 -0.12 -0.04 2.97 2.47 2kmcA16 TRP 69 H 0.32 0.21 0.12 -0.55 7.97 8.07 2kmcA16 TRP 69 HA 0.27 0.28 0.93 -0.75 4.62 5.35 2kmcA16 TRP 69 HB2 0.14 -0.02 0.11 -0.04 3.23 3.42 2kmcA16 TRP 69 HB3 0.18 0.02 -0.10 -0.04 3.23 3.29 2kmcA16 TRP 69 HD1 0.32 0.01 -0.04 -0.04 7.22 7.46 2kmcA16 TRP 69 HE1 0.25 0.03 -0.11 -0.04 10.20 10.34 2kmcA16 TRP 69 HE3 0.25 -0.06 -0.22 -0.04 7.59 7.52 2kmcA16 TRP 69 HZ2 -0.18 0.01 -0.12 -0.04 7.44 7.12 2kmcA16 TRP 69 HZ3 0.10 0.30 -0.20 -0.04 7.13 7.29 2kmcA16 TRP 69 HH2 -0.08 0.11 -0.29 -0.04 7.19 6.89 2kmcA16 LEU 70 H 0.29 0.96 0.32 -0.55 8.37 9.39 2kmcA16 LEU 70 HA 0.12 0.02 0.60 -0.75 4.35 4.35 2kmcA16 LEU 70 HB2 0.19 -0.04 0.26 -0.04 1.64 2.01 2kmcA16 LEU 70 HB3 0.13 -0.04 -0.03 -0.04 1.64 1.66 2kmcA16 LEU 70 HG 0.07 -0.00 -0.04 -0.04 1.64 1.63 2kmcA16 LEU 70 HD13 0.16 0.02 -0.04 -0.04 0.93 1.03 2kmcA16 LEU 70 HD23 0.16 -0.01 -0.20 -0.04 0.89 0.80 2kmcA16 LEU 71 H 0.05 0.27 0.29 -0.55 8.37 8.43 2kmcA16 LEU 71 HA 0.09 0.22 0.90 -0.75 4.35 4.81 2kmcA16 LEU 71 HB2 -0.01 0.03 0.08 -0.04 1.64 1.71 2kmcA16 LEU 71 HB3 0.01 -0.00 0.14 -0.04 1.64 1.74 2kmcA16 LEU 71 HG 0.15 0.08 -0.25 -0.04 1.64 1.58 2kmcA16 LEU 71 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2kmcA16 LEU 71 HD23 0.06 0.03 -0.06 -0.04 0.89 0.87 2kmcA16 LYS 72 H -0.08 0.04 0.07 -0.55 8.42 7.90 2kmcA16 LYS 72 HA -0.23 0.16 0.72 -0.75 4.32 4.21 2kmcA16 LYS 72 HB2 -0.28 0.03 0.19 -0.04 1.87 1.78 2kmcA16 LYS 72 HB3 -1.12 -0.02 0.17 -0.04 1.79 0.78 2kmcA16 LYS 72 HG2 -1.03 0.05 0.05 -0.04 1.46 0.48 2kmcA16 LYS 72 HG3 -0.43 -0.06 0.08 -0.04 1.46 1.01 2kmcA16 LYS 72 HD2 -2.48 0.02 0.02 -0.04 1.69 -0.79 2kmcA16 LYS 72 HD3 -0.88 0.06 0.03 -0.04 1.68 0.85 2kmcA16 LYS 72 HE2 -0.20 -0.03 0.05 -0.04 2.99 2.77 2kmcA16 LYS 72 HE3 -0.18 -0.06 0.04 -0.04 2.99 2.75 2kmcA16 THR 73 H 0.12 0.66 -0.29 -0.55 8.28 8.22 2kmcA16 THR 73 HA 0.17 0.02 0.28 -0.75 4.39 4.11 2kmcA16 THR 73 HB 0.16 -0.08 0.07 -0.04 4.32 4.43 2kmcA16 THR 73 HG23 0.12 0.03 -0.05 -0.04 1.22 1.28 2kmcA16 HIS 74 H 0.42 0.11 -0.20 -0.55 8.41 8.19 2kmcA16 HIS 74 HA 0.04 0.11 0.54 -0.75 4.63 4.56 2kmcA16 HIS 74 HB2 0.30 -0.00 0.02 -0.04 3.26 3.54 2kmcA16 HIS 74 HB3 0.12 0.04 0.07 -0.04 3.20 3.38 2kmcA16 HIS 74 HD2 0.08 -0.11 0.00 -0.04 6.97 6.90 2kmcA16 HIS 74 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2kmcA16 TRP 75 H 0.53 0.15 -0.54 -0.55 7.97 7.56 2kmcA16 TRP 75 HA 0.09 0.12 0.65 -0.75 4.62 4.73 2kmcA16 TRP 75 HB2 0.11 0.18 0.11 -0.04 3.23 3.59 2kmcA16 TRP 75 HB3 0.09 0.02 -0.01 -0.04 3.23 3.29 2kmcA16 TRP 75 HD1 0.10 -0.21 -0.26 -0.04 7.22 6.81 2kmcA16 TRP 75 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 2kmcA16 TRP 75 HE3 0.08 0.06 -0.18 -0.04 7.59 7.51 2kmcA16 TRP 75 HZ2 0.03 0.00 -0.00 -0.04 7.44 7.42 2kmcA16 TRP 75 HZ3 0.06 0.10 0.00 -0.04 7.13 7.24 2kmcA16 TRP 75 HH2 0.03 0.02 0.00 -0.04 7.19 7.20 2kmcA16 THR 76 H 0.17 0.10 0.14 -0.55 8.28 8.14 2kmcA16 THR 76 HA 0.16 0.16 0.46 -0.75 4.39 4.42 2kmcA16 THR 76 HB 0.08 0.18 0.03 -0.04 4.32 4.57 2kmcA16 THR 76 HG23 0.09 0.02 -0.20 -0.04 1.22 1.09 2kmcA16 LEU 77 H 0.08 0.66 0.24 -0.55 8.37 8.81 2kmcA16 LEU 77 HA 0.09 0.03 0.51 -0.75 4.35 4.22 2kmcA16 LEU 77 HB2 0.14 0.05 0.27 -0.04 1.64 2.06 2kmcA16 LEU 77 HB3 0.38 0.12 0.02 -0.04 1.64 2.12 2kmcA16 LEU 77 HG 0.15 0.04 0.02 -0.04 1.64 1.81 2kmcA16 LEU 77 HD13 -0.01 0.05 -0.05 -0.04 0.93 0.89 2kmcA16 LEU 77 HD23 -0.22 0.02 -0.06 -0.04 0.89 0.59 2kmcA16 ASP 78 H 0.14 0.65 0.12 -0.55 8.40 8.76 2kmcA16 ASP 78 HA 0.12 0.10 0.36 -0.75 4.63 4.45 2kmcA16 ASP 78 HB2 0.15 -0.11 0.10 -0.04 2.71 2.80 2kmcA16 ASP 78 HB3 0.09 0.02 -0.02 -0.04 2.70 2.74 2kmcA16 LYS 79 H 0.12 0.01 -0.37 -0.55 8.42 7.63 2kmcA16 LYS 79 HA 0.06 0.12 0.44 -0.75 4.32 4.19 2kmcA16 LYS 79 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2kmcA16 LYS 79 HB3 0.18 -0.03 0.13 -0.04 1.79 2.04 2kmcA16 LYS 79 HG2 -0.54 -0.05 0.04 -0.04 1.46 0.87 2kmcA16 LYS 79 HG3 0.13 0.06 -0.13 -0.04 1.46 1.48 2kmcA16 LYS 79 HD2 -0.10 0.07 0.11 -0.04 1.69 1.74 2kmcA16 LYS 79 HD3 -0.24 -0.02 0.03 -0.04 1.68 1.42 2kmcA16 LYS 79 HE2 -0.98 -0.02 0.01 -0.04 2.99 1.95 2kmcA16 LYS 79 HE3 -1.07 0.01 0.01 -0.04 2.99 1.89 2kmcA16 CYS 80 H 0.23 0.46 -0.25 -0.55 8.50 8.40 2kmcA16 CYS 80 HA 0.39 0.09 0.61 -0.75 4.58 4.92 2kmcA16 CYS 80 HB2 0.14 0.03 0.09 -0.04 2.97 3.19 2kmcA16 CYS 80 HB3 0.29 -0.06 0.04 -0.04 2.97 3.20 2kmcA16 GLY 81 H 0.17 0.23 -0.33 -0.55 8.43 7.95 2kmcA16 GLY 81 HA2 0.13 0.05 0.23 -0.51 4.01 3.91 2kmcA16 GLY 81 HA3 0.26 0.12 0.53 -0.51 4.01 4.42 2kmcA16 VAL 82 H -0.00 0.40 -0.01 -0.55 8.24 8.08 2kmcA16 VAL 82 HA -0.36 0.10 0.81 -0.75 4.13 3.93 2kmcA16 VAL 82 HB -1.96 -0.00 -0.07 -0.04 2.12 0.04 2kmcA16 VAL 82 HG13 -0.20 -0.02 0.08 -0.04 0.97 0.79 2kmcA16 VAL 82 HG23 -0.63 -0.01 -0.15 -0.04 0.95 0.12 2kmcA16 GLN 83 H -0.18 0.17 0.10 -0.55 8.47 8.02 2kmcA16 GLN 83 HA -1.01 0.20 0.70 -0.75 4.36 3.50 2kmcA16 GLN 83 HB2 -0.30 -0.03 0.06 -0.04 2.15 1.84 2kmcA16 GLN 83 HB3 -0.72 -0.06 0.14 -0.04 2.02 1.34 2kmcA16 GLN 83 HG2 -0.17 0.04 -0.26 -0.04 2.40 1.97 2kmcA16 GLN 83 HG3 -0.23 0.09 -0.05 -0.04 2.39 2.16 2kmcA16 GLN 83 HE21 -0.37 0.10 -0.04 -0.04 6.97 6.62 2kmcA16 GLN 83 HE22 -0.25 -0.05 -0.06 -0.04 7.69 7.28 2kmcA16 ALA 84 H -1.06 0.21 0.07 -0.55 8.40 7.08 2kmcA16 ALA 84 HA 0.04 0.13 0.40 -0.75 4.34 4.16 2kmcA16 ALA 84 HB3 0.10 0.05 0.02 -0.04 1.41 1.55 2kmcA16 ASP 85 H -0.22 -0.05 -0.56 -0.55 8.40 7.03 2kmcA16 ASP 85 HA -0.01 0.16 0.57 -0.75 4.63 4.60 2kmcA16 ASP 85 HB2 -0.05 -0.02 -0.04 -0.04 2.71 2.57 2kmcA16 ASP 85 HB3 -0.01 0.01 0.08 -0.04 2.70 2.73 2kmcA16 ALA 86 H -0.09 0.27 -0.37 -0.55 8.40 7.67 2kmcA16 ALA 86 HA 0.15 0.04 0.44 -0.75 4.34 4.21 2kmcA16 ALA 86 HB3 -0.14 0.00 0.02 -0.04 1.41 1.25 2kmcA16 ASN 87 H 0.16 0.11 0.19 -0.55 8.53 8.44 2kmcA16 ASN 87 HA 0.06 0.19 0.78 -0.75 4.76 5.03 2kmcA16 ASN 87 HB2 0.13 -0.11 0.22 -0.04 2.88 3.08 2kmcA16 ASN 87 HB3 0.11 0.01 0.04 -0.04 2.79 2.90 2kmcA16 ASN 87 HD21 0.08 -0.03 -0.00 -0.04 7.03 7.03 2kmcA16 ASN 87 HD22 0.06 0.03 0.01 -0.04 7.74 7.79 2kmcA16 LEU 88 H 0.03 0.38 0.25 -0.55 8.37 8.49 2kmcA16 LEU 88 HA -0.01 0.06 1.10 -0.75 4.35 4.76 2kmcA16 LEU 88 HB2 -0.16 0.05 -0.16 -0.04 1.64 1.33 2kmcA16 LEU 88 HB3 -0.02 0.07 0.06 -0.04 1.64 1.70 2kmcA16 LEU 88 HG -0.00 0.05 -0.17 -0.04 1.64 1.48 2kmcA16 LEU 88 HD13 -0.27 -0.00 -0.10 -0.04 0.93 0.51 2kmcA16 LEU 88 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.59 2kmcA16 LEU 89 H 0.16 0.80 0.48 -0.55 8.37 9.26 2kmcA16 LEU 89 HA 0.16 0.24 1.08 -0.75 4.35 5.07 2kmcA16 LEU 89 HB2 0.30 -0.06 0.01 -0.04 1.64 1.86 2kmcA16 LEU 89 HB3 0.49 -0.03 0.13 -0.04 1.64 2.19 2kmcA16 LEU 89 HG 0.07 0.01 0.04 -0.04 1.64 1.72 2kmcA16 LEU 89 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 2kmcA16 LEU 89 HD23 -0.22 -0.02 -0.09 -0.04 0.89 0.53 2kmcA16 PHE 90 H 0.20 0.92 0.34 -0.55 8.34 9.25 2kmcA16 PHE 90 HA 0.14 0.08 1.02 -0.75 4.62 5.10 2kmcA16 PHE 90 HB2 0.05 -0.00 -0.13 -0.04 3.15 3.03 2kmcA16 PHE 90 HB3 0.04 -0.01 0.06 -0.04 3.06 3.10 2kmcA16 PHE 90 HD2 0.09 0.02 -0.10 -0.04 7.28 7.25 2kmcA16 PHE 90 HE2 0.05 -0.05 -0.21 -0.04 7.38 7.14 2kmcA16 PHE 90 HZ -0.51 0.00 -0.14 -0.04 7.32 6.63 2kmcA16 THR 91 H 0.08 0.46 0.26 -0.55 8.28 8.53 2kmcA16 THR 91 HA -0.19 0.35 1.06 -0.75 4.39 4.86 2kmcA16 THR 91 HB -0.10 -0.06 -0.08 -0.04 4.32 4.04 2kmcA16 THR 91 HG23 -0.18 -0.02 -0.11 -0.04 1.22 0.87 2kmcA16 PRO 92 HA 0.19 -0.08 0.80 -0.51 4.44 4.83 2kmcA16 PRO 92 HB2 0.02 -0.02 0.18 -0.04 2.28 2.42 2kmcA16 PRO 92 HB3 0.05 0.09 0.18 -0.04 2.02 2.30 2kmcA16 PRO 92 HG2 -0.19 -0.06 0.23 -0.04 2.03 1.97 2kmcA16 PRO 92 HG3 -0.15 0.05 0.16 -0.04 2.03 2.05 2kmcA16 PRO 92 HD2 -0.06 0.07 0.27 -0.04 3.68 3.92 2kmcA16 PRO 92 HD3 -0.18 0.35 0.37 -0.04 3.65 4.15 2kmcA16 GLN 93 H 0.10 0.20 0.22 -0.55 8.47 8.44 2kmcA16 GLN 93 HA -0.43 0.16 0.44 -0.75 4.36 3.78 2kmcA16 GLN 93 HB2 -0.76 0.00 0.07 -0.04 2.15 1.42 2kmcA16 GLN 93 HB3 -0.64 -0.02 -0.06 -0.04 2.02 1.26 2kmcA16 GLN 93 HG2 -0.04 -0.05 -0.52 -0.04 2.40 1.74 2kmcA16 GLN 93 HG3 -0.17 0.00 -0.25 -0.04 2.39 1.93 2kmcA16 GLN 93 HE21 -0.06 -0.00 -0.07 -0.04 6.97 6.81 2kmcA16 GLN 93 HE22 -0.06 -0.05 -0.16 -0.04 7.69 7.37 2kmcA16 HIS 94 H 0.08 0.01 -0.93 -0.55 8.41 7.02 2kmcA16 HIS 94 HA -0.07 -0.02 0.41 -0.75 4.63 4.19 2kmcA16 HIS 94 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.24 2kmcA16 HIS 94 HB3 -0.05 0.02 0.06 -0.04 3.20 3.18 2kmcA16 HIS 94 HD2 -0.05 -0.04 -0.32 -0.04 6.97 6.52 2kmcA16 HIS 94 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 2kmcA16 LYS 95 H -0.42 0.11 0.22 -0.55 8.42 7.78 2kmcA16 LYS 95 HA -0.12 0.17 0.83 -0.75 4.32 4.45 2kmcA16 LYS 95 HB2 -0.12 -0.00 0.03 -0.04 1.87 1.73 2kmcA16 LYS 95 HB3 -0.18 0.11 0.02 -0.04 1.79 1.70 2kmcA16 LYS 95 HG2 -0.18 -0.04 -0.05 -0.04 1.46 1.15 2kmcA16 LYS 95 HG3 -0.14 0.01 0.01 -0.04 1.46 1.29 2kmcA16 LYS 95 HD2 -0.31 -0.12 0.24 -0.04 1.69 1.47 2kmcA16 LYS 95 HD3 -0.17 -0.02 0.06 -0.04 1.68 1.51 2kmcA16 LYS 95 HE2 -0.16 -0.04 0.03 -0.04 2.99 2.78 2kmcA16 LYS 95 HE3 -0.22 0.24 0.11 -0.04 2.99 3.08 2kmcA16 MET 96 H -0.07 0.23 0.05 -0.55 8.47 8.13 2kmcA16 MET 96 HA -0.08 0.25 0.73 -0.75 4.52 4.66 2kmcA16 MET 96 HB2 0.04 0.03 -0.08 -0.04 2.15 2.10 2kmcA16 MET 96 HB3 -0.01 0.01 0.06 -0.04 2.03 2.06 2kmcA16 MET 96 HG2 0.01 0.00 0.00 -0.04 2.63 2.61 2kmcA16 MET 96 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 2kmcA16 MET 96 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07