============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 -4.071 3.294 13.192 -99.200 -91.000 TYR 10 0.840 -1.837 1.026 7.761 -99.200 -91.000 HIS 16 0.900 -3.705 -11.125 9.784 -99.200 -91.000 HIS 19 0.900 1.277 -12.065 14.303 -99.200 -91.000 PHE 29 1.000 -1.259 -3.698 4.249 -99.200 -91.000 TYR 39 0.840 -5.791 4.036 6.103 -99.200 -91.000 TYR 43 0.840 -4.099 3.582 -2.618 -99.200 -91.000 TYR 44 0.840 6.082 3.424 1.690 -99.200 -91.000 HIS 45 0.900 2.927 0.683 5.648 -99.200 -91.000 TYR 50 0.840 0.608 -5.774 -4.721 -99.200 -91.000 TYR 63 0.840 4.921 1.500 -4.490 -99.200 -91.000 HIS 94 0.900 6.374 -0.565 -14.854 -99.200 -91.000 HIS 95 0.900 11.235 -3.016 -19.021 -99.200 -91.000 HIS 96 0.900 14.048 5.243 -12.814 -99.200 -91.000 HIS 97 0.900 9.313 6.997 -16.664 -99.200 -91.000 HIS 98 0.900 17.496 7.953 -17.777 -99.200 -91.000 HIS 99 0.900 14.671 13.159 -14.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcvA2 GLU 1 HA 0.01 -0.11 0.20 -0.75 4.29 3.64 2kcvA2 GLU 1 HB2 0.02 0.00 0.00 -0.04 2.09 2.07 2kcvA2 GLU 1 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 2kcvA2 GLU 1 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31 2kcvA2 GLU 1 HG3 0.00 0.01 -0.20 -0.04 2.34 2.12 2kcvA2 ASP 2 H 0.01 0.04 0.10 -0.55 8.40 8.00 2kcvA2 ASP 2 HA 0.00 0.21 0.67 -0.75 4.63 4.76 2kcvA2 ASP 2 HB2 0.00 -0.03 0.11 -0.04 2.71 2.76 2kcvA2 ASP 2 HB3 0.00 0.07 0.11 -0.04 2.70 2.84 2kcvA2 PRO 3 HA -0.01 0.10 0.50 -0.51 4.44 4.52 2kcvA2 PRO 3 HB2 -0.02 -0.00 0.04 -0.04 2.28 2.25 2kcvA2 PRO 3 HB3 -0.01 0.07 0.01 -0.04 2.02 2.04 2kcvA2 PRO 3 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.97 2kcvA2 PRO 3 HG3 -0.00 0.07 0.03 -0.04 2.03 2.09 2kcvA2 PRO 3 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 2kcvA2 PRO 3 HD3 -0.00 0.25 0.20 -0.04 3.65 4.05 2kcvA2 GLU 4 H -0.00 0.04 -0.41 -0.55 8.60 7.68 2kcvA2 GLU 4 HA -0.01 0.09 0.17 -0.75 4.29 3.79 2kcvA2 GLU 4 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.01 2kcvA2 GLU 4 HB3 -0.00 0.04 0.03 -0.04 1.99 2.02 2kcvA2 GLU 4 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 2kcvA2 GLU 4 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 2kcvA2 ASP 5 H 0.01 0.05 -0.41 -0.55 8.40 7.52 2kcvA2 ASP 5 HA 0.03 0.14 0.55 -0.75 4.63 4.60 2kcvA2 ASP 5 HB2 0.04 0.06 0.06 -0.04 2.71 2.84 2kcvA2 ASP 5 HB3 0.05 0.00 0.04 -0.04 2.70 2.75 2kcvA2 PRO 6 HA -0.10 0.16 0.34 -0.51 4.44 4.33 2kcvA2 PRO 6 HB2 0.05 -0.06 0.11 -0.04 2.28 2.35 2kcvA2 PRO 6 HB3 -0.20 0.09 0.11 -0.04 2.02 1.98 2kcvA2 PRO 6 HG2 0.07 0.04 0.12 -0.04 2.03 2.22 2kcvA2 PRO 6 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 2kcvA2 PRO 6 HD2 0.07 0.03 0.22 -0.04 3.68 3.96 2kcvA2 PRO 6 HD3 0.03 0.24 0.29 -0.04 3.65 4.18 2kcvA2 PHE 7 H 0.22 0.17 -0.07 -0.55 8.34 8.11 2kcvA2 PHE 7 HA 0.13 0.06 0.37 -0.75 4.62 4.43 2kcvA2 PHE 7 HB2 0.16 0.02 0.08 -0.04 3.15 3.37 2kcvA2 PHE 7 HB3 0.08 0.02 0.04 -0.04 3.06 3.15 2kcvA2 PHE 7 HD2 0.11 -0.01 -0.05 -0.04 7.28 7.29 2kcvA2 PHE 7 HE2 0.11 0.02 -0.03 -0.04 7.38 7.45 2kcvA2 PHE 7 HZ 0.09 0.03 -0.02 -0.04 7.32 7.38 2kcvA2 THR 8 H 0.10 0.10 -0.43 -0.55 8.28 7.50 2kcvA2 THR 8 HA -0.11 0.06 0.39 -0.75 4.39 3.98 2kcvA2 THR 8 HB 0.01 0.16 0.08 -0.04 4.32 4.53 2kcvA2 THR 8 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 2kcvA2 ARG 9 H -0.04 0.59 -0.04 -0.55 8.46 8.42 2kcvA2 ARG 9 HA -0.08 0.01 0.53 -0.75 4.34 4.05 2kcvA2 ARG 9 HB2 -0.09 -0.10 0.05 -0.04 1.90 1.72 2kcvA2 ARG 9 HB3 -0.05 0.26 0.12 -0.04 1.80 2.08 2kcvA2 ARG 9 HG2 -0.07 0.09 0.09 -0.04 1.67 1.75 2kcvA2 ARG 9 HG3 -0.10 -0.06 -0.15 -0.04 1.67 1.32 2kcvA2 ARG 9 HD2 -0.04 0.20 -0.15 -0.04 3.22 3.19 2kcvA2 ARG 9 HD3 -0.07 -0.07 -0.10 -0.04 3.22 2.94 2kcvA2 TYR 10 H -0.02 0.42 -0.26 -0.55 8.29 7.89 2kcvA2 TYR 10 HA -0.17 0.05 0.54 -0.75 4.56 4.22 2kcvA2 TYR 10 HB2 -0.21 0.08 0.08 -0.04 3.06 2.97 2kcvA2 TYR 10 HB3 -0.14 0.08 0.20 -0.04 2.98 3.07 2kcvA2 TYR 10 HD2 0.05 0.04 -0.05 -0.04 7.15 7.15 2kcvA2 TYR 10 HE2 0.02 0.07 -0.21 -0.04 6.85 6.68 2kcvA2 ALA 11 H -0.19 0.58 -0.09 -0.55 8.40 8.16 2kcvA2 ALA 11 HA -0.30 0.03 0.42 -0.75 4.34 3.74 2kcvA2 ALA 11 HB3 -0.34 0.04 0.11 -0.04 1.41 1.17 2kcvA2 LEU 12 H -0.16 0.38 -0.26 -0.55 8.37 7.78 2kcvA2 LEU 12 HA -0.14 0.05 0.48 -0.75 4.35 3.99 2kcvA2 LEU 12 HB2 -0.08 0.13 0.11 -0.04 1.64 1.75 2kcvA2 LEU 12 HB3 -0.07 0.02 0.16 -0.04 1.64 1.70 2kcvA2 LEU 12 HG 0.04 -0.05 -0.13 -0.04 1.64 1.46 2kcvA2 LEU 12 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.78 2kcvA2 LEU 12 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2kcvA2 ALA 13 H -0.24 0.42 -0.40 -0.55 8.40 7.64 2kcvA2 ALA 13 HA -0.13 0.00 0.53 -0.75 4.34 3.99 2kcvA2 ALA 13 HB3 -0.92 0.08 0.18 -0.04 1.41 0.70 2kcvA2 GLN 14 H -0.25 0.39 -0.27 -0.55 8.47 7.79 2kcvA2 GLN 14 HA -0.01 0.02 0.41 -0.75 4.36 4.03 2kcvA2 GLN 14 HB2 -0.15 0.17 0.12 -0.04 2.15 2.24 2kcvA2 GLN 14 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.95 2kcvA2 GLN 14 HG2 0.16 -0.05 -0.01 -0.04 2.40 2.47 2kcvA2 GLN 14 HG3 -0.25 0.27 0.07 -0.04 2.39 2.44 2kcvA2 GLN 14 HE21 0.21 -0.00 -0.01 -0.04 6.97 7.13 2kcvA2 GLN 14 HE22 0.25 -0.02 -0.02 -0.04 7.69 7.86 2kcvA2 GLU 15 H -0.18 0.28 -0.40 -0.55 8.60 7.75 2kcvA2 GLU 15 HA -0.36 0.05 0.58 -0.75 4.29 3.81 2kcvA2 GLU 15 HB2 -0.25 0.19 0.19 -0.04 2.09 2.18 2kcvA2 GLU 15 HB3 -0.27 -0.04 0.01 -0.04 1.99 1.65 2kcvA2 GLU 15 HG2 -0.15 0.28 0.07 -0.04 2.34 2.50 2kcvA2 GLU 15 HG3 -0.09 -0.03 0.01 -0.04 2.34 2.18 2kcvA2 HIS 16 H -0.16 0.55 -0.14 -0.55 8.41 8.12 2kcvA2 HIS 16 HA -0.02 0.00 0.32 -0.75 4.63 4.17 2kcvA2 HIS 16 HB2 -0.15 0.13 0.19 -0.04 3.26 3.40 2kcvA2 HIS 16 HB3 -0.07 0.08 0.07 -0.04 3.20 3.24 2kcvA2 HIS 16 HD2 -0.00 -0.04 0.04 -0.04 6.97 6.92 2kcvA2 HIS 16 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.57 2kcvA2 LEU 17 H -0.05 0.46 -0.34 -0.55 8.37 7.90 2kcvA2 LEU 17 HA 0.00 -0.04 0.12 -0.75 4.35 3.68 2kcvA2 LEU 17 HB2 -0.03 0.20 0.09 -0.04 1.64 1.86 2kcvA2 LEU 17 HB3 0.00 -0.02 -0.06 -0.04 1.64 1.53 2kcvA2 LEU 17 HG 0.04 0.21 0.00 -0.04 1.64 1.85 2kcvA2 LEU 17 HD13 0.16 -0.02 -0.04 -0.04 0.93 0.99 2kcvA2 LEU 17 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 2kcvA2 LYS 18 H -0.15 0.38 -0.26 -0.55 8.42 7.83 2kcvA2 LYS 18 HA -0.04 0.03 0.37 -0.75 4.32 3.93 2kcvA2 LYS 18 HB2 -0.31 0.12 0.14 -0.04 1.87 1.78 2kcvA2 LYS 18 HB3 -0.07 -0.05 0.08 -0.04 1.79 1.71 2kcvA2 LYS 18 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.35 2kcvA2 LYS 18 HG3 -0.10 0.20 0.13 -0.04 1.46 1.65 2kcvA2 LYS 18 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 2kcvA2 LYS 18 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 2kcvA2 LYS 18 HE2 -0.15 0.15 -0.10 -0.04 2.99 2.86 2kcvA2 LYS 18 HE3 -0.18 -0.01 0.04 -0.04 2.99 2.80 2kcvA2 HIS 19 H -0.20 0.41 -0.40 -0.55 8.41 7.68 2kcvA2 HIS 19 HA -0.02 0.11 0.65 -0.75 4.63 4.62 2kcvA2 HIS 19 HB2 -0.05 -0.02 0.08 -0.04 3.26 3.23 2kcvA2 HIS 19 HB3 -0.03 -0.06 0.17 -0.04 3.20 3.24 2kcvA2 HIS 19 HD2 -0.04 0.04 -0.21 -0.04 6.97 6.72 2kcvA2 HIS 19 HE1 -0.12 -0.04 -0.05 -0.04 7.75 7.49 2kcvA2 ASP 20 H 0.03 0.36 -0.69 -0.55 8.40 7.56 2kcvA2 ASP 20 HA 0.02 0.07 0.30 -0.75 4.63 4.28 2kcvA2 ASP 20 HB2 0.03 0.01 -0.15 -0.04 2.71 2.56 2kcvA2 ASP 20 HB3 0.04 0.18 -0.04 -0.04 2.70 2.84 2kcvA2 ASN 21 H 0.08 0.40 -0.70 -0.55 8.53 7.77 2kcvA2 ASN 21 HA 0.02 0.02 0.50 -0.75 4.76 4.55 2kcvA2 ASN 21 HB2 0.21 0.01 0.16 -0.04 2.88 3.22 2kcvA2 ASN 21 HB3 0.03 -0.20 0.13 -0.04 2.79 2.70 2kcvA2 ASN 21 HD21 0.04 -0.07 -0.08 -0.04 7.03 6.88 2kcvA2 ASN 21 HD22 0.05 0.03 0.03 -0.04 7.74 7.82 2kcvA2 ALA 22 H 0.01 0.63 0.15 -0.55 8.40 8.65 2kcvA2 ALA 22 HA 0.00 0.09 0.45 -0.75 4.34 4.13 2kcvA2 ALA 22 HB3 0.00 0.04 0.06 -0.04 1.41 1.48 2kcvA2 SER 23 H -0.01 0.18 -0.01 -0.55 8.46 8.06 2kcvA2 SER 23 HA -0.02 0.11 0.45 -0.75 4.49 4.28 2kcvA2 SER 23 HB2 -0.03 0.05 -0.00 -0.04 3.95 3.93 2kcvA2 SER 23 HB3 -0.01 0.07 0.11 -0.04 3.93 4.06 2kcvA2 ARG 24 H -0.09 0.12 -0.26 -0.55 8.46 7.68 2kcvA2 ARG 24 HA -0.18 0.08 0.43 -0.75 4.34 3.92 2kcvA2 ARG 24 HB2 -0.30 0.10 0.08 -0.04 1.90 1.73 2kcvA2 ARG 24 HB3 -0.67 0.04 -0.00 -0.04 1.80 1.12 2kcvA2 ARG 24 HG2 -0.10 -0.07 0.01 -0.04 1.67 1.47 2kcvA2 ARG 24 HG3 -0.12 0.06 0.02 -0.04 1.67 1.59 2kcvA2 ARG 24 HD2 -0.18 0.03 0.01 -0.04 3.22 3.03 2kcvA2 ARG 24 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.01 2kcvA2 ALA 25 H -0.14 0.38 -0.28 -0.55 8.40 7.82 2kcvA2 ALA 25 HA -0.33 0.02 0.52 -0.75 4.34 3.79 2kcvA2 ALA 25 HB3 -0.07 0.04 0.08 -0.04 1.41 1.41 2kcvA2 LEU 26 H -0.08 0.35 -0.38 -0.55 8.37 7.71 2kcvA2 LEU 26 HA 0.04 0.01 0.35 -0.75 4.35 3.99 2kcvA2 LEU 26 HB2 -0.03 0.20 0.16 -0.04 1.64 1.93 2kcvA2 LEU 26 HB3 -0.03 0.12 0.19 -0.04 1.64 1.88 2kcvA2 LEU 26 HG 0.00 -0.04 -0.10 -0.04 1.64 1.47 2kcvA2 LEU 26 HD13 -0.25 -0.01 -0.01 -0.04 0.93 0.61 2kcvA2 LEU 26 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 2kcvA2 ALA 27 H -0.08 0.49 -0.12 -0.55 8.40 8.15 2kcvA2 ALA 27 HA -0.04 0.02 0.36 -0.75 4.34 3.92 2kcvA2 ALA 27 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 2kcvA2 LEU 28 H -0.19 0.45 -0.26 -0.55 8.37 7.82 2kcvA2 LEU 28 HA -0.13 0.02 0.38 -0.75 4.35 3.87 2kcvA2 LEU 28 HB2 -0.40 0.08 0.19 -0.04 1.64 1.47 2kcvA2 LEU 28 HB3 -0.29 0.01 -0.02 -0.04 1.64 1.30 2kcvA2 LEU 28 HG -0.23 0.13 0.06 -0.04 1.64 1.56 2kcvA2 LEU 28 HD13 -0.15 0.00 -0.06 -0.04 0.93 0.68 2kcvA2 LEU 28 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 2kcvA2 PHE 29 H -0.18 0.55 -0.17 -0.55 8.34 7.99 2kcvA2 PHE 29 HA -0.07 0.01 0.49 -0.75 4.62 4.29 2kcvA2 PHE 29 HB2 -0.12 0.13 0.17 -0.04 3.15 3.29 2kcvA2 PHE 29 HB3 -0.09 -0.06 0.00 -0.04 3.06 2.87 2kcvA2 PHE 29 HD2 -0.04 -0.03 -0.07 -0.04 7.28 7.10 2kcvA2 PHE 29 HE2 -0.21 -0.01 -0.09 -0.04 7.38 7.03 2kcvA2 PHE 29 HZ -0.19 -0.01 -0.09 -0.04 7.32 6.98 2kcvA2 GLU 30 H 0.05 0.68 -0.00 -0.55 8.60 8.78 2kcvA2 GLU 30 HA 0.01 -0.00 0.37 -0.75 4.29 3.91 2kcvA2 GLU 30 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 2kcvA2 GLU 30 HB3 0.03 -0.04 0.02 -0.04 1.99 1.95 2kcvA2 GLU 30 HG2 0.10 -0.05 0.01 -0.04 2.34 2.36 2kcvA2 GLU 30 HG3 0.03 0.18 0.07 -0.04 2.34 2.58 2kcvA2 GLU 31 H -0.02 0.37 -0.48 -0.55 8.60 7.93 2kcvA2 GLU 31 HA -0.02 0.03 0.50 -0.75 4.29 4.05 2kcvA2 GLU 31 HB2 -0.04 0.06 0.09 -0.04 2.09 2.16 2kcvA2 GLU 31 HB3 -0.06 0.17 0.17 -0.04 1.99 2.24 2kcvA2 GLU 31 HG2 -0.04 -0.01 -0.22 -0.04 2.34 2.03 2kcvA2 GLU 31 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 2kcvA2 LEU 32 H -0.03 0.49 -0.09 -0.55 8.37 8.19 2kcvA2 LEU 32 HA -0.07 -0.02 0.39 -0.75 4.35 3.89 2kcvA2 LEU 32 HB2 0.01 0.14 0.22 -0.04 1.64 1.96 2kcvA2 LEU 32 HB3 -0.16 -0.09 0.05 -0.04 1.64 1.39 2kcvA2 LEU 32 HG -0.09 0.28 0.09 -0.04 1.64 1.89 2kcvA2 LEU 32 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.82 2kcvA2 LEU 32 HD23 -0.23 -0.02 0.06 -0.04 0.89 0.66 2kcvA2 VAL 33 H -0.07 0.43 -0.36 -0.55 8.24 7.69 2kcvA2 VAL 33 HA -0.13 0.10 0.39 -0.75 4.13 3.74 2kcvA2 VAL 33 HB -0.07 0.16 0.10 -0.04 2.12 2.27 2kcvA2 VAL 33 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 2kcvA2 VAL 33 HG23 -0.53 0.03 -0.06 -0.04 0.95 0.35 2kcvA2 GLU 34 H -0.01 0.40 -0.14 -0.55 8.60 8.31 2kcvA2 GLU 34 HA 0.04 0.00 0.15 -0.75 4.29 3.73 2kcvA2 GLU 34 HB2 0.02 -0.05 0.07 -0.04 2.09 2.08 2kcvA2 GLU 34 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 2kcvA2 GLU 34 HG2 -0.00 0.10 0.28 -0.04 2.34 2.67 2kcvA2 GLU 34 HG3 0.00 0.00 -0.11 -0.04 2.34 2.19 2kcvA2 THR 35 H 0.00 0.44 -0.27 -0.55 8.28 7.91 2kcvA2 THR 35 HA 0.02 0.10 0.76 -0.75 4.39 4.52 2kcvA2 THR 35 HB -0.00 -0.03 0.03 -0.04 4.32 4.28 2kcvA2 THR 35 HG23 -0.02 0.08 -0.02 -0.04 1.22 1.22 2kcvA2 ASP 36 H 0.03 0.32 -0.28 -0.55 8.40 7.92 2kcvA2 ASP 36 HA 0.07 0.13 0.87 -0.75 4.63 4.94 2kcvA2 ASP 36 HB2 0.03 0.13 0.23 -0.04 2.71 3.06 2kcvA2 ASP 36 HB3 0.15 -0.20 0.18 -0.04 2.70 2.79 2kcvA2 PRO 37 HA 0.27 0.14 0.40 -0.51 4.44 4.73 2kcvA2 PRO 37 HB2 0.11 -0.04 -0.03 -0.04 2.28 2.28 2kcvA2 PRO 37 HB3 0.16 0.01 0.07 -0.04 2.02 2.22 2kcvA2 PRO 37 HG2 0.07 -0.02 0.01 -0.04 2.03 2.05 2kcvA2 PRO 37 HG3 0.08 0.18 -0.05 -0.04 2.03 2.20 2kcvA2 PRO 37 HD2 0.08 -0.01 0.13 -0.04 3.68 3.84 2kcvA2 PRO 37 HD3 0.07 0.32 -0.31 -0.04 3.65 3.68 2kcvA2 ASP 38 H 0.14 0.08 -0.49 -0.55 8.40 7.58 2kcvA2 ASP 38 HA 0.08 0.11 0.47 -0.75 4.63 4.54 2kcvA2 ASP 38 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2kcvA2 ASP 38 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 2kcvA2 TYR 39 H 0.26 0.35 -0.27 -0.55 8.29 8.08 2kcvA2 TYR 39 HA 0.04 -0.02 0.47 -0.75 4.56 4.30 2kcvA2 TYR 39 HB2 0.03 0.09 0.16 -0.04 3.06 3.31 2kcvA2 TYR 39 HB3 0.03 0.07 0.16 -0.04 2.98 3.21 2kcvA2 TYR 39 HD2 -0.04 -0.15 -0.05 -0.04 7.15 6.87 2kcvA2 TYR 39 HE2 -0.55 -0.02 -0.09 -0.04 6.85 6.16 2kcvA2 VAL 40 H -0.03 0.33 0.30 -0.55 8.24 8.29 2kcvA2 VAL 40 HA 0.31 0.15 0.27 -0.75 4.13 4.11 2kcvA2 VAL 40 HB -0.02 -0.08 0.12 -0.04 2.12 2.10 2kcvA2 VAL 40 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.91 2kcvA2 VAL 40 HG23 -0.01 0.08 -0.01 -0.04 0.95 0.97 2kcvA2 GLY 41 H -0.14 0.11 -0.15 -0.55 8.43 7.70 2kcvA2 GLY 41 HA2 0.15 0.05 0.27 -0.51 4.01 3.97 2kcvA2 GLY 41 HA3 -0.08 0.07 0.23 -0.51 4.01 3.71 2kcvA2 THR 42 H 0.41 0.19 -0.46 -0.55 8.28 7.87 2kcvA2 THR 42 HA 0.31 0.03 0.47 -0.75 4.39 4.45 2kcvA2 THR 42 HB 0.00 0.26 0.03 -0.04 4.32 4.58 2kcvA2 THR 42 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 2kcvA2 TYR 43 H 0.31 0.32 -0.20 -0.55 8.29 8.18 2kcvA2 TYR 43 HA 0.06 0.02 0.13 -0.75 4.56 4.02 2kcvA2 TYR 43 HB2 0.15 0.09 0.14 -0.04 3.06 3.40 2kcvA2 TYR 43 HB3 0.13 0.09 -0.03 -0.04 2.98 3.14 2kcvA2 TYR 43 HD2 0.09 0.06 0.07 -0.04 7.15 7.32 2kcvA2 TYR 43 HE2 0.08 0.04 -0.16 -0.04 6.85 6.77 2kcvA2 TYR 44 H 0.42 0.33 -0.16 -0.55 8.29 8.33 2kcvA2 TYR 44 HA 0.36 0.06 0.46 -0.75 4.56 4.69 2kcvA2 TYR 44 HB2 0.19 0.02 0.05 -0.04 3.06 3.28 2kcvA2 TYR 44 HB3 0.33 0.05 0.10 -0.04 2.98 3.42 2kcvA2 TYR 44 HD2 -0.12 0.00 -0.11 -0.04 7.15 6.89 2kcvA2 TYR 44 HE2 -0.13 0.05 -0.06 -0.04 6.85 6.67 2kcvA2 HIS 45 H 0.42 0.39 -0.12 -0.55 8.41 8.55 2kcvA2 HIS 45 HA -0.19 0.01 0.19 -0.75 4.63 3.88 2kcvA2 HIS 45 HB2 -0.47 0.12 0.15 -0.04 3.26 3.03 2kcvA2 HIS 45 HB3 -0.50 -0.02 0.02 -0.04 3.20 2.66 2kcvA2 HIS 45 HD2 0.38 0.03 0.12 -0.04 6.97 7.45 2kcvA2 HIS 45 HE1 0.14 0.00 -0.02 -0.04 7.75 7.82 2kcvA2 LEU 46 H -0.33 0.70 -0.14 -0.55 8.37 8.05 2kcvA2 LEU 46 HA -0.49 0.02 0.42 -0.75 4.35 3.54 2kcvA2 LEU 46 HB2 -0.27 -0.01 -0.01 -0.04 1.64 1.31 2kcvA2 LEU 46 HB3 -0.19 0.10 -0.02 -0.04 1.64 1.49 2kcvA2 LEU 46 HG -0.25 -0.00 -0.23 -0.04 1.64 1.11 2kcvA2 LEU 46 HD13 -0.28 -0.03 0.03 -0.04 0.93 0.61 2kcvA2 LEU 46 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 2kcvA2 GLY 47 H -0.19 0.49 -0.27 -0.55 8.43 7.92 2kcvA2 GLY 47 HA2 -0.10 -0.01 0.45 -0.51 4.01 3.83 2kcvA2 GLY 47 HA3 -0.74 0.16 0.34 -0.51 4.01 3.25 2kcvA2 LYS 48 H -0.20 0.51 -0.13 -0.55 8.42 8.05 2kcvA2 LYS 48 HA -0.05 0.05 0.47 -0.75 4.32 4.03 2kcvA2 LYS 48 HB2 -0.24 0.10 0.03 -0.04 1.87 1.73 2kcvA2 LYS 48 HB3 -0.18 -0.02 0.00 -0.04 1.79 1.56 2kcvA2 LYS 48 HG2 -0.61 0.31 -0.17 -0.04 1.46 0.95 2kcvA2 LYS 48 HG3 -0.61 -0.05 -0.11 -0.04 1.46 0.66 2kcvA2 LYS 48 HD2 -0.20 -0.02 -0.07 -0.04 1.69 1.36 2kcvA2 LYS 48 HD3 -1.19 -0.03 -0.06 -0.04 1.68 0.36 2kcvA2 LYS 48 HE2 -0.17 0.00 -0.03 -0.04 2.99 2.75 2kcvA2 LYS 48 HE3 -0.22 -0.01 -0.04 -0.04 2.99 2.68 2kcvA2 LEU 49 H -0.21 0.44 -0.29 -0.55 8.37 7.77 2kcvA2 LEU 49 HA -0.07 0.05 0.50 -0.75 4.35 4.08 2kcvA2 LEU 49 HB2 -0.09 0.07 0.10 -0.04 1.64 1.67 2kcvA2 LEU 49 HB3 -0.29 0.19 0.14 -0.04 1.64 1.64 2kcvA2 LEU 49 HG -0.11 -0.03 -0.12 -0.04 1.64 1.34 2kcvA2 LEU 49 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 2kcvA2 LEU 49 HD23 0.05 0.04 -0.05 -0.04 0.89 0.89 2kcvA2 TYR 50 H -0.20 0.41 -0.25 -0.55 8.29 7.70 2kcvA2 TYR 50 HA -0.05 0.01 0.50 -0.75 4.56 4.26 2kcvA2 TYR 50 HB2 -0.16 0.17 0.16 -0.04 3.06 3.19 2kcvA2 TYR 50 HB3 -0.09 0.12 -0.04 -0.04 2.98 2.93 2kcvA2 TYR 50 HD2 -0.12 -0.05 -0.10 -0.04 7.15 6.83 2kcvA2 TYR 50 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.66 2kcvA2 GLU 51 H 0.03 0.44 -0.31 -0.55 8.60 8.22 2kcvA2 GLU 51 HA 0.04 -0.03 0.41 -0.75 4.29 3.96 2kcvA2 GLU 51 HB2 0.00 0.17 0.13 -0.04 2.09 2.35 2kcvA2 GLU 51 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 2kcvA2 GLU 51 HG2 0.08 -0.08 0.02 -0.04 2.34 2.32 2kcvA2 GLU 51 HG3 0.12 0.19 0.04 -0.04 2.34 2.64 2kcvA2 ARG 52 H 0.00 0.22 -0.52 -0.55 8.46 7.60 2kcvA2 ARG 52 HA 0.00 0.10 0.63 -0.75 4.34 4.32 2kcvA2 ARG 52 HB2 -0.01 0.15 0.19 -0.04 1.90 2.18 2kcvA2 ARG 52 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.75 2kcvA2 ARG 52 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.59 2kcvA2 ARG 52 HG3 -0.03 0.27 0.05 -0.04 1.67 1.92 2kcvA2 ARG 52 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.05 2kcvA2 ARG 52 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2kcvA2 LEU 53 H 0.04 0.39 -0.08 -0.55 8.37 8.18 2kcvA2 LEU 53 HA 0.02 0.12 0.47 -0.75 4.35 4.21 2kcvA2 LEU 53 HB2 0.10 -0.02 0.14 -0.04 1.64 1.82 2kcvA2 LEU 53 HB3 0.06 -0.04 0.17 -0.04 1.64 1.79 2kcvA2 LEU 53 HG 0.01 0.18 0.04 -0.04 1.64 1.84 2kcvA2 LEU 53 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 2kcvA2 LEU 53 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 2kcvA2 ASP 54 H 0.02 0.23 -0.79 -0.55 8.40 7.32 2kcvA2 ASP 54 HA 0.01 0.05 0.22 -0.75 4.63 4.16 2kcvA2 ASP 54 HB2 0.01 0.15 0.04 -0.04 2.71 2.86 2kcvA2 ASP 54 HB3 0.01 -0.06 0.20 -0.04 2.70 2.80 2kcvA2 ARG 55 H 0.05 0.39 -0.45 -0.55 8.46 7.91 2kcvA2 ARG 55 HA -0.04 0.12 0.59 -0.75 4.34 4.26 2kcvA2 ARG 55 HB2 0.17 -0.02 0.16 -0.04 1.90 2.18 2kcvA2 ARG 55 HB3 -0.21 -0.11 0.16 -0.04 1.80 1.60 2kcvA2 ARG 55 HG2 0.08 0.21 -0.10 -0.04 1.67 1.82 2kcvA2 ARG 55 HG3 0.17 -0.03 0.01 -0.04 1.67 1.78 2kcvA2 ARG 55 HD2 -0.00 0.07 -0.12 -0.04 3.22 3.14 2kcvA2 ARG 55 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2kcvA2 THR 56 H -0.02 0.45 -0.51 -0.55 8.28 7.65 2kcvA2 THR 56 HA -0.01 0.08 0.16 -0.75 4.39 3.86 2kcvA2 THR 56 HB -0.00 -0.00 0.03 -0.04 4.32 4.31 2kcvA2 THR 56 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 2kcvA2 ASP 57 H -0.06 0.17 -0.20 -0.55 8.40 7.77 2kcvA2 ASP 57 HA -0.09 0.10 0.34 -0.75 4.63 4.23 2kcvA2 ASP 57 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 2kcvA2 ASP 57 HB3 -0.06 -0.01 0.04 -0.04 2.70 2.62 2kcvA2 ASP 58 H -0.22 0.13 -0.30 -0.55 8.40 7.46 2kcvA2 ASP 58 HA -0.29 0.06 0.40 -0.75 4.63 4.05 2kcvA2 ASP 58 HB2 -1.07 0.18 0.09 -0.04 2.71 1.88 2kcvA2 ASP 58 HB3 -1.09 -0.00 0.03 -0.04 2.70 1.60 2kcvA2 ALA 59 H -0.25 0.41 -0.24 -0.55 8.40 7.78 2kcvA2 ALA 59 HA -0.16 -0.01 0.45 -0.75 4.34 3.87 2kcvA2 ALA 59 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 2kcvA2 ILE 60 H -0.14 0.55 -0.09 -0.55 8.25 8.02 2kcvA2 ILE 60 HA 0.13 0.01 0.32 -0.75 4.18 3.88 2kcvA2 ILE 60 HB -0.37 0.10 0.08 -0.04 1.89 1.66 2kcvA2 ILE 60 HG12 -0.21 0.35 0.10 -0.04 1.49 1.68 2kcvA2 ILE 60 HG13 -0.72 -0.02 -0.03 -0.04 1.21 0.40 2kcvA2 ILE 60 HG23 -0.17 -0.00 -0.03 -0.04 0.93 0.69 2kcvA2 ILE 60 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 2kcvA2 ASP 61 H -0.13 0.35 -0.30 -0.55 8.40 7.77 2kcvA2 ASP 61 HA -0.01 0.03 0.45 -0.75 4.63 4.34 2kcvA2 ASP 61 HB2 -0.06 0.05 0.11 -0.04 2.71 2.77 2kcvA2 ASP 61 HB3 -0.09 0.14 0.13 -0.04 2.70 2.84 2kcvA2 THR 62 H -0.09 0.48 -0.17 -0.55 8.28 7.95 2kcvA2 THR 62 HA 0.16 0.02 0.46 -0.75 4.39 4.28 2kcvA2 THR 62 HB -0.17 0.12 0.20 -0.04 4.32 4.42 2kcvA2 THR 62 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.18 2kcvA2 TYR 63 H -0.10 0.62 -0.06 -0.55 8.29 8.20 2kcvA2 TYR 63 HA 0.10 -0.01 0.42 -0.75 4.56 4.32 2kcvA2 TYR 63 HB2 0.02 0.08 0.12 -0.04 3.06 3.23 2kcvA2 TYR 63 HB3 0.05 0.16 0.07 -0.04 2.98 3.21 2kcvA2 TYR 63 HD2 0.05 -0.06 -0.17 -0.04 7.15 6.92 2kcvA2 TYR 63 HE2 -0.11 0.05 -0.05 -0.04 6.85 6.70 2kcvA2 ALA 64 H 0.12 0.54 -0.16 -0.55 8.40 8.35 2kcvA2 ALA 64 HA 0.06 0.02 0.44 -0.75 4.34 4.11 2kcvA2 ALA 64 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 2kcvA2 GLN 65 H 0.04 0.62 -0.06 -0.55 8.47 8.53 2kcvA2 GLN 65 HA -0.04 0.01 0.45 -0.75 4.36 4.03 2kcvA2 GLN 65 HB2 0.09 0.22 0.20 -0.04 2.15 2.63 2kcvA2 GLN 65 HB3 0.14 0.04 0.03 -0.04 2.02 2.19 2kcvA2 GLN 65 HG2 0.04 -0.04 0.07 -0.04 2.40 2.43 2kcvA2 GLN 65 HG3 0.12 -0.00 0.02 -0.04 2.39 2.49 2kcvA2 GLN 65 HE21 -0.18 -0.06 0.01 -0.04 6.97 6.70 2kcvA2 GLN 65 HE22 0.05 0.06 -0.00 -0.04 7.69 7.76 2kcvA2 GLY 66 H -0.09 0.43 -0.40 -0.55 8.43 7.83 2kcvA2 GLY 66 HA2 -0.86 0.02 0.41 -0.51 4.01 3.07 2kcvA2 GLY 66 HA3 -0.11 0.07 0.29 -0.51 4.01 3.75 2kcvA2 ILE 67 H -0.02 0.51 -0.22 -0.55 8.25 7.97 2kcvA2 ILE 67 HA -0.01 -0.04 0.37 -0.75 4.18 3.75 2kcvA2 ILE 67 HB 0.01 0.25 0.22 -0.04 1.89 2.33 2kcvA2 ILE 67 HG12 0.02 -0.07 -0.04 -0.04 1.49 1.36 2kcvA2 ILE 67 HG13 0.06 0.31 -0.05 -0.04 1.21 1.48 2kcvA2 ILE 67 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 2kcvA2 ILE 67 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 2kcvA2 GLU 68 H -0.06 0.42 -0.29 -0.55 8.60 8.12 2kcvA2 GLU 68 HA -0.02 0.03 0.36 -0.75 4.29 3.90 2kcvA2 GLU 68 HB2 -0.07 0.19 0.16 -0.04 2.09 2.34 2kcvA2 GLU 68 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 2kcvA2 GLU 68 HG2 -0.03 0.32 0.17 -0.04 2.34 2.75 2kcvA2 GLU 68 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.30 2kcvA2 VAL 69 H -0.14 0.41 -0.15 -0.55 8.24 7.81 2kcvA2 VAL 69 HA -0.04 0.03 0.49 -0.75 4.13 3.86 2kcvA2 VAL 69 HB -0.02 -0.08 0.15 -0.04 2.12 2.13 2kcvA2 VAL 69 HG13 -0.07 0.11 0.03 -0.04 0.97 0.99 2kcvA2 VAL 69 HG23 -0.27 0.03 -0.02 -0.04 0.95 0.65 2kcvA2 ALA 70 H -0.07 0.40 -0.32 -0.55 8.40 7.87 2kcvA2 ALA 70 HA -0.03 -0.08 0.53 -0.75 4.34 4.01 2kcvA2 ALA 70 HB3 -0.02 -0.01 -0.13 -0.04 1.41 1.22 2kcvA2 ARG 71 H -0.03 0.53 -0.07 -0.55 8.46 8.34 2kcvA2 ARG 71 HA -0.02 0.03 0.41 -0.75 4.34 4.01 2kcvA2 ARG 71 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.85 2kcvA2 ARG 71 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 2kcvA2 ARG 71 HG2 -0.02 0.20 0.20 -0.04 1.67 2.01 2kcvA2 ARG 71 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.51 2kcvA2 ARG 71 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.14 2kcvA2 ARG 71 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2kcvA2 GLU 72 H -0.02 0.14 -0.31 -0.55 8.60 7.86 2kcvA2 GLU 72 HA -0.01 0.09 0.55 -0.75 4.29 4.16 2kcvA2 GLU 72 HB2 -0.01 -0.04 0.19 -0.04 2.09 2.18 2kcvA2 GLU 72 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2kcvA2 GLU 72 HG2 -0.01 0.21 0.13 -0.04 2.34 2.62 2kcvA2 GLU 72 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 2kcvA2 GLU 73 H -0.02 0.27 0.07 -0.55 8.60 8.38 2kcvA2 GLU 73 HA -0.01 0.07 0.54 -0.75 4.29 4.12 2kcvA2 GLU 73 HB2 -0.01 0.20 0.26 -0.04 2.09 2.50 2kcvA2 GLU 73 HB3 -0.01 -0.09 0.11 -0.04 1.99 1.96 2kcvA2 GLU 73 HG2 -0.00 -0.03 0.11 -0.04 2.34 2.38 2kcvA2 GLU 73 HG3 0.01 -0.07 0.08 -0.04 2.34 2.32 2kcvA2 GLY 74 H -0.03 0.23 0.17 -0.55 8.43 8.25 2kcvA2 GLY 74 HA2 -0.05 0.02 0.61 -0.51 4.01 4.09 2kcvA2 GLY 74 HA3 -0.03 -0.12 0.48 -0.51 4.01 3.83 2kcvA2 THR 75 H -0.04 -0.06 0.21 -0.55 8.28 7.84 2kcvA2 THR 75 HA -0.03 0.30 0.72 -0.75 4.39 4.63 2kcvA2 THR 75 HB -0.03 -0.09 0.22 -0.04 4.32 4.38 2kcvA2 THR 75 HG23 -0.04 0.05 0.05 -0.04 1.22 1.24 2kcvA2 GLN 76 H -0.02 0.21 0.18 -0.55 8.47 8.29 2kcvA2 GLN 76 HA -0.02 0.19 0.49 -0.75 4.36 4.26 2kcvA2 GLN 76 HB2 -0.02 0.10 0.14 -0.04 2.15 2.33 2kcvA2 GLN 76 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.01 2kcvA2 GLN 76 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 2kcvA2 GLN 76 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 2kcvA2 GLN 76 HE21 -0.01 0.04 0.02 -0.04 6.97 6.97 2kcvA2 GLN 76 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2kcvA2 LYS 77 H -0.03 0.08 -0.10 -0.55 8.42 7.81 2kcvA2 LYS 77 HA -0.03 0.14 0.51 -0.75 4.32 4.18 2kcvA2 LYS 77 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 2kcvA2 LYS 77 HB3 -0.04 -0.07 0.09 -0.04 1.79 1.73 2kcvA2 LYS 77 HG2 -0.06 -0.01 -0.28 -0.04 1.46 1.07 2kcvA2 LYS 77 HG3 -0.05 0.04 -0.00 -0.04 1.46 1.41 2kcvA2 LYS 77 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.64 2kcvA2 LYS 77 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.55 2kcvA2 LYS 77 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 2kcvA2 LYS 77 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.80 2kcvA2 ASP 78 H -0.04 0.06 -0.28 -0.55 8.40 7.60 2kcvA2 ASP 78 HA -0.05 0.04 0.26 -0.75 4.63 4.12 2kcvA2 ASP 78 HB2 -0.03 0.27 0.15 -0.04 2.71 3.07 2kcvA2 ASP 78 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 2kcvA2 LEU 79 H -0.02 0.43 -0.32 -0.55 8.37 7.91 2kcvA2 LEU 79 HA -0.01 0.04 0.39 -0.75 4.35 4.01 2kcvA2 LEU 79 HB2 -0.02 0.09 -0.15 -0.04 1.64 1.53 2kcvA2 LEU 79 HB3 -0.02 0.12 0.10 -0.04 1.64 1.80 2kcvA2 LEU 79 HG -0.01 -0.02 -0.19 -0.04 1.64 1.38 2kcvA2 LEU 79 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2kcvA2 LEU 79 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 2kcvA2 SER 80 H -0.02 0.42 -0.26 -0.55 8.46 8.05 2kcvA2 SER 80 HA -0.02 0.02 0.28 -0.75 4.49 4.03 2kcvA2 SER 80 HB2 -0.02 0.08 0.16 -0.04 3.95 4.12 2kcvA2 SER 80 HB3 -0.03 0.10 0.19 -0.04 3.93 4.15 2kcvA2 GLU 81 H -0.04 0.44 -0.28 -0.55 8.60 8.17 2kcvA2 GLU 81 HA -0.03 0.05 0.38 -0.75 4.29 3.93 2kcvA2 GLU 81 HB2 -0.12 0.07 0.07 -0.04 2.09 2.07 2kcvA2 GLU 81 HB3 -0.23 -0.03 -0.00 -0.04 1.99 1.68 2kcvA2 GLU 81 HG2 -0.09 0.31 -0.01 -0.04 2.34 2.50 2kcvA2 GLU 81 HG3 -0.20 -0.06 -0.07 -0.04 2.34 1.97 2kcvA2 LEU 82 H 0.01 0.47 -0.13 -0.55 8.37 8.18 2kcvA2 LEU 82 HA -0.00 0.02 0.51 -0.75 4.35 4.12 2kcvA2 LEU 82 HB2 0.05 0.12 0.09 -0.04 1.64 1.86 2kcvA2 LEU 82 HB3 0.13 0.09 0.05 -0.04 1.64 1.87 2kcvA2 LEU 82 HG 0.13 0.05 0.02 -0.04 1.64 1.80 2kcvA2 LEU 82 HD13 0.09 -0.03 -0.15 -0.04 0.93 0.80 2kcvA2 LEU 82 HD23 0.43 -0.03 -0.09 -0.04 0.89 1.16 2kcvA2 GLN 83 H -0.01 0.46 -0.15 -0.55 8.47 8.23 2kcvA2 GLN 83 HA 0.01 0.06 0.54 -0.75 4.36 4.22 2kcvA2 GLN 83 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 2kcvA2 GLN 83 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 2kcvA2 GLN 83 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 2kcvA2 GLN 83 HG3 0.01 0.25 0.08 -0.04 2.39 2.69 2kcvA2 GLN 83 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2kcvA2 GLN 83 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2kcvA2 ASP 84 H -0.04 0.43 -0.17 -0.55 8.40 8.07 2kcvA2 ASP 84 HA -0.04 0.04 0.43 -0.75 4.63 4.30 2kcvA2 ASP 84 HB2 -0.03 0.08 0.14 -0.04 2.71 2.86 2kcvA2 ASP 84 HB3 -0.03 0.10 0.20 -0.04 2.70 2.93 2kcvA2 ALA 85 H -0.16 0.44 -0.22 -0.55 8.40 7.91 2kcvA2 ALA 85 HA -0.23 0.03 0.32 -0.75 4.34 3.70 2kcvA2 ALA 85 HB3 -0.75 0.02 0.07 -0.04 1.41 0.72 2kcvA2 LYS 86 H -0.30 0.46 -0.22 -0.55 8.42 7.80 2kcvA2 LYS 86 HA 0.14 0.03 0.57 -0.75 4.32 4.31 2kcvA2 LYS 86 HB2 0.12 -0.05 0.07 -0.04 1.87 1.97 2kcvA2 LYS 86 HB3 0.17 0.03 0.11 -0.04 1.79 2.05 2kcvA2 LYS 86 HG2 0.01 0.13 0.21 -0.04 1.46 1.77 2kcvA2 LYS 86 HG3 0.06 0.02 -0.06 -0.04 1.46 1.44 2kcvA2 LYS 86 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.67 2kcvA2 LYS 86 HD3 0.08 -0.01 0.01 -0.04 1.68 1.72 2kcvA2 LYS 86 HE2 0.10 -0.02 -0.00 -0.04 2.99 3.03 2kcvA2 LYS 86 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 2kcvA2 LEU 87 H -0.04 0.45 -0.20 -0.55 8.37 8.03 2kcvA2 LEU 87 HA 0.11 0.04 0.31 -0.75 4.35 4.04 2kcvA2 LEU 87 HB2 0.02 0.02 0.06 -0.04 1.64 1.71 2kcvA2 LEU 87 HB3 0.07 0.03 0.11 -0.04 1.64 1.81 2kcvA2 LEU 87 HG -0.05 0.12 0.24 -0.04 1.64 1.91 2kcvA2 LEU 87 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 2kcvA2 LEU 87 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2kcvA2 LYS 88 H -0.11 0.44 -0.17 -0.55 8.42 8.03 2kcvA2 LYS 88 HA -0.17 0.08 0.54 -0.75 4.32 4.02 2kcvA2 LYS 88 HB2 -0.07 -0.02 0.02 -0.04 1.87 1.75 2kcvA2 LYS 88 HB3 -0.09 0.03 0.09 -0.04 1.79 1.78 2kcvA2 LYS 88 HG2 -0.11 0.13 0.18 -0.04 1.46 1.61 2kcvA2 LYS 88 HG3 -0.06 0.02 -0.02 -0.04 1.46 1.35 2kcvA2 LYS 88 HD2 -0.06 -0.00 -0.06 -0.04 1.69 1.52 2kcvA2 LYS 88 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.48 2kcvA2 LYS 88 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.86 2kcvA2 LYS 88 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2kcvA2 ALA 89 H -0.03 0.39 -0.25 -0.55 8.40 7.96 2kcvA2 ALA 89 HA 0.02 0.05 0.44 -0.75 4.34 4.09 2kcvA2 ALA 89 HB3 0.11 0.03 0.13 -0.04 1.41 1.63 2kcvA2 GLU 90 H 0.05 0.59 -0.25 -0.55 8.60 8.44 2kcvA2 GLU 90 HA 0.16 -0.11 0.40 -0.75 4.29 3.99 2kcvA2 GLU 90 HB2 0.20 0.19 0.03 -0.04 2.09 2.47 2kcvA2 GLU 90 HB3 0.26 -0.01 -0.44 -0.04 1.99 1.76 2kcvA2 GLU 90 HG2 0.38 -0.07 -0.08 -0.04 2.34 2.53 2kcvA2 GLU 90 HG3 0.15 0.29 -0.03 -0.04 2.34 2.70 2kcvA2 GLY 91 H -0.03 0.33 -0.50 -0.55 8.43 7.69 2kcvA2 GLY 91 HA2 0.03 -0.04 0.41 -0.51 4.01 3.90 2kcvA2 GLY 91 HA3 -0.05 0.11 0.29 -0.51 4.01 3.85 2kcvA2 LEU 92 H 0.01 0.24 -0.65 -0.55 8.37 7.42 2kcvA2 LEU 92 HA -0.00 0.09 0.55 -0.75 4.35 4.24 2kcvA2 LEU 92 HB2 0.01 0.04 0.22 -0.04 1.64 1.87 2kcvA2 LEU 92 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 2kcvA2 LEU 92 HG 0.00 0.07 0.13 -0.04 1.64 1.80 2kcvA2 LEU 92 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 2kcvA2 LEU 92 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2kcvA2 GLU 93 H -0.00 -0.02 0.08 -0.55 8.60 8.11 2kcvA2 GLU 93 HA -0.08 0.18 0.70 -0.75 4.29 4.34 2kcvA2 GLU 93 HB2 -0.07 0.00 0.06 -0.04 2.09 2.04 2kcvA2 GLU 93 HB3 -0.03 0.10 -0.20 -0.04 1.99 1.82 2kcvA2 GLU 93 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2kcvA2 GLU 93 HG3 -0.02 0.02 -0.16 -0.04 2.34 2.15 2kcvA2 HIS 94 H 0.03 0.00 0.19 -0.55 8.41 8.08 2kcvA2 HIS 94 HA -0.22 0.10 0.38 -0.75 4.63 4.13 2kcvA2 HIS 94 HB2 -0.03 -0.08 -0.01 -0.04 3.26 3.10 2kcvA2 HIS 94 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 2kcvA2 HIS 94 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.87 2kcvA2 HIS 94 HE1 0.06 -0.00 0.01 -0.04 7.75 7.78 2kcvA2 HIS 95 H -0.15 0.06 -0.65 -0.55 8.41 7.13 2kcvA2 HIS 95 HA 0.03 0.01 0.21 -0.75 4.63 4.12 2kcvA2 HIS 95 HB2 -0.07 0.09 0.10 -0.04 3.26 3.34 2kcvA2 HIS 95 HB3 -0.01 -0.03 -0.04 -0.04 3.20 3.08 2kcvA2 HIS 95 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.87 2kcvA2 HIS 95 HE1 -0.04 -0.07 -0.01 -0.04 7.75 7.59 2kcvA2 HIS 96 H 0.16 0.18 -0.18 -0.55 8.41 8.02 2kcvA2 HIS 96 HA 0.05 0.04 0.39 -0.75 4.63 4.36 2kcvA2 HIS 96 HB2 -0.01 -0.07 -0.25 -0.04 3.26 2.89 2kcvA2 HIS 96 HB3 -0.06 -0.04 0.03 -0.04 3.20 3.08 2kcvA2 HIS 96 HD2 -0.09 -0.13 0.08 -0.04 6.97 6.78 2kcvA2 HIS 96 HE1 -0.09 -0.09 -0.06 -0.04 7.75 7.47 2kcvA2 HIS 97 H 0.13 0.25 0.25 -0.55 8.41 8.49 2kcvA2 HIS 97 HA -0.14 0.06 0.66 -0.75 4.63 4.46 2kcvA2 HIS 97 HB2 -0.03 -0.09 0.01 -0.04 3.26 3.11 2kcvA2 HIS 97 HB3 -0.03 0.08 0.10 -0.04 3.20 3.31 2kcvA2 HIS 97 HD2 0.05 0.11 0.10 -0.04 6.97 7.20 2kcvA2 HIS 97 HE1 0.05 -0.03 -0.09 -0.04 7.75 7.63 2kcvA2 HIS 98 H 0.05 0.07 0.05 -0.55 8.41 8.03 2kcvA2 HIS 98 HA -0.37 0.11 0.24 -0.75 4.63 3.86 2kcvA2 HIS 98 HB2 -0.21 -0.12 0.18 -0.04 3.26 3.08 2kcvA2 HIS 98 HB3 -0.41 0.06 0.04 -0.04 3.20 2.84 2kcvA2 HIS 98 HD2 -0.07 -0.04 0.08 -0.04 6.97 6.90 2kcvA2 HIS 98 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.67 2kcvA2 HIS 99 H -0.04 0.12 -0.01 -0.55 8.41 7.94 2kcvA2 HIS 99 HA 0.07 0.11 0.06 -0.75 4.63 4.11 2kcvA2 HIS 99 HB2 0.03 -0.02 0.05 -0.04 3.26 3.28 2kcvA2 HIS 99 HB3 0.01 0.22 0.21 -0.04 3.20 3.59 2kcvA2 HIS 99 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.91 2kcvA2 HIS 99 HE1 0.05 0.00 -0.07 -0.04 7.75 7.69