============================================================================= 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 -3.534 3.811 12.785 -99.200 -91.000 TYR 10 0.840 -1.503 1.297 8.027 -99.200 -91.000 HIS 16 0.900 -3.338 -11.118 9.744 -99.200 -91.000 HIS 19 0.900 1.894 -12.795 14.526 -99.200 -91.000 PHE 29 1.000 -1.369 -3.576 4.168 -99.200 -91.000 TYR 39 0.840 -5.410 4.267 5.812 -99.200 -91.000 TYR 43 0.840 -4.160 3.598 -2.762 -99.200 -91.000 TYR 44 0.840 5.814 3.370 1.920 -99.200 -91.000 HIS 45 0.900 2.639 0.579 5.565 -99.200 -91.000 TYR 50 0.840 0.107 -5.820 -4.997 -99.200 -91.000 TYR 63 0.840 4.683 1.611 -4.329 -99.200 -91.000 HIS 94 0.900 16.906 -2.050 -16.460 -99.200 -91.000 HIS 95 0.900 8.875 -6.496 -19.046 -99.200 -91.000 HIS 96 0.900 10.639 1.849 -16.373 -99.200 -91.000 HIS 97 0.900 3.469 -0.624 -17.466 -99.200 -91.000 HIS 98 0.900 5.344 7.065 -21.141 -99.200 -91.000 HIS 99 0.900 0.352 5.501 -14.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcvA1 GLU 1 HA 0.03 -0.13 0.23 -0.75 4.29 3.66 2kcvA1 GLU 1 HB2 0.04 -0.03 -0.05 -0.04 2.09 2.01 2kcvA1 GLU 1 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 2kcvA1 GLU 1 HG2 0.02 0.00 0.06 -0.04 2.34 2.37 2kcvA1 GLU 1 HG3 0.03 0.00 -0.00 -0.04 2.34 2.33 2kcvA1 ASP 2 H 0.01 0.09 0.16 -0.55 8.40 8.11 2kcvA1 ASP 2 HA 0.00 0.29 0.82 -0.75 4.63 5.00 2kcvA1 ASP 2 HB2 0.00 -0.11 0.12 -0.04 2.71 2.67 2kcvA1 ASP 2 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 2kcvA1 PRO 3 HA -0.01 0.05 0.30 -0.51 4.44 4.27 2kcvA1 PRO 3 HB2 -0.01 0.05 0.07 -0.04 2.28 2.36 2kcvA1 PRO 3 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 2kcvA1 PRO 3 HG2 -0.00 0.04 -0.04 -0.04 2.03 1.98 2kcvA1 PRO 3 HG3 -0.00 0.07 0.03 -0.04 2.03 2.09 2kcvA1 PRO 3 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 2kcvA1 PRO 3 HD3 -0.00 0.21 0.10 -0.04 3.65 3.92 2kcvA1 GLU 4 H -0.00 -0.04 -0.73 -0.55 8.60 7.28 2kcvA1 GLU 4 HA -0.01 0.20 0.74 -0.75 4.29 4.46 2kcvA1 GLU 4 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.00 2kcvA1 GLU 4 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 2kcvA1 GLU 4 HG2 -0.01 0.06 -0.06 -0.04 2.34 2.29 2kcvA1 GLU 4 HG3 -0.01 -0.08 -0.14 -0.04 2.34 2.08 2kcvA1 ASP 5 H -0.00 0.21 -0.01 -0.55 8.40 8.05 2kcvA1 ASP 5 HA -0.02 0.15 0.51 -0.75 4.63 4.52 2kcvA1 ASP 5 HB2 0.02 0.07 0.20 -0.04 2.71 2.96 2kcvA1 ASP 5 HB3 0.02 -0.05 0.08 -0.04 2.70 2.70 2kcvA1 PRO 6 HA -0.09 0.17 0.24 -0.51 4.44 4.24 2kcvA1 PRO 6 HB2 -0.67 -0.00 0.03 -0.04 2.28 1.60 2kcvA1 PRO 6 HB3 -0.22 0.13 0.13 -0.04 2.02 2.02 2kcvA1 PRO 6 HG2 -0.16 -0.10 0.15 -0.04 2.03 1.88 2kcvA1 PRO 6 HG3 -0.14 0.12 0.12 -0.04 2.03 2.08 2kcvA1 PRO 6 HD2 -0.04 0.06 0.24 -0.04 3.68 3.90 2kcvA1 PRO 6 HD3 -0.06 0.25 0.24 -0.04 3.65 4.04 2kcvA1 PHE 7 H -0.02 0.18 -0.04 -0.55 8.34 7.91 2kcvA1 PHE 7 HA 0.02 0.07 0.40 -0.75 4.62 4.36 2kcvA1 PHE 7 HB2 -0.10 0.02 0.09 -0.04 3.15 3.12 2kcvA1 PHE 7 HB3 -0.02 0.03 0.03 -0.04 3.06 3.06 2kcvA1 PHE 7 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.23 2kcvA1 PHE 7 HE2 0.14 0.02 -0.03 -0.04 7.38 7.47 2kcvA1 PHE 7 HZ 0.13 0.03 -0.02 -0.04 7.32 7.42 2kcvA1 THR 8 H 0.08 0.12 -0.39 -0.55 8.28 7.55 2kcvA1 THR 8 HA -0.02 0.07 0.32 -0.75 4.39 4.01 2kcvA1 THR 8 HB 0.01 0.19 0.09 -0.04 4.32 4.57 2kcvA1 THR 8 HG23 0.01 -0.02 -0.31 -0.04 1.22 0.87 2kcvA1 ARG 9 H -0.01 0.57 -0.14 -0.55 8.46 8.33 2kcvA1 ARG 9 HA -0.04 0.03 0.44 -0.75 4.34 4.02 2kcvA1 ARG 9 HB2 -0.05 -0.04 0.04 -0.04 1.90 1.80 2kcvA1 ARG 9 HB3 -0.02 0.29 -0.03 -0.04 1.80 2.00 2kcvA1 ARG 9 HG2 -0.00 0.07 -0.04 -0.04 1.67 1.65 2kcvA1 ARG 9 HG3 -0.01 -0.05 -0.23 -0.04 1.67 1.34 2kcvA1 ARG 9 HD2 -0.02 0.07 -0.47 -0.04 3.22 2.76 2kcvA1 ARG 9 HD3 -0.01 -0.07 -0.15 -0.04 3.22 2.94 2kcvA1 TYR 10 H 0.08 0.37 -0.29 -0.55 8.29 7.89 2kcvA1 TYR 10 HA -0.07 0.06 0.54 -0.75 4.56 4.34 2kcvA1 TYR 10 HB2 0.29 0.01 0.05 -0.04 3.06 3.37 2kcvA1 TYR 10 HB3 -0.01 0.06 0.21 -0.04 2.98 3.19 2kcvA1 TYR 10 HD2 -0.09 0.07 -0.05 -0.04 7.15 7.03 2kcvA1 TYR 10 HE2 -0.43 0.07 -0.08 -0.04 6.85 6.37 2kcvA1 ALA 11 H -0.17 0.57 -0.13 -0.55 8.40 8.13 2kcvA1 ALA 11 HA -0.46 0.02 0.41 -0.75 4.34 3.57 2kcvA1 ALA 11 HB3 -0.34 0.04 0.11 -0.04 1.41 1.19 2kcvA1 LEU 12 H -0.13 0.41 -0.26 -0.55 8.37 7.85 2kcvA1 LEU 12 HA -0.08 0.05 0.45 -0.75 4.35 4.01 2kcvA1 LEU 12 HB2 -0.04 0.10 0.09 -0.04 1.64 1.74 2kcvA1 LEU 12 HB3 -0.04 0.06 0.14 -0.04 1.64 1.76 2kcvA1 LEU 12 HG 0.13 -0.03 -0.13 -0.04 1.64 1.56 2kcvA1 LEU 12 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.81 2kcvA1 LEU 12 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 2kcvA1 ALA 13 H -0.19 0.39 -0.41 -0.55 8.40 7.64 2kcvA1 ALA 13 HA -0.10 -0.01 0.50 -0.75 4.34 3.98 2kcvA1 ALA 13 HB3 -0.91 0.08 0.17 -0.04 1.41 0.71 2kcvA1 GLN 14 H -0.20 0.46 -0.24 -0.55 8.47 7.94 2kcvA1 GLN 14 HA 0.06 0.02 0.48 -0.75 4.36 4.16 2kcvA1 GLN 14 HB2 -0.16 0.23 0.14 -0.04 2.15 2.32 2kcvA1 GLN 14 HB3 -0.05 -0.04 0.04 -0.04 2.02 1.93 2kcvA1 GLN 14 HG2 0.03 -0.05 0.02 -0.04 2.40 2.35 2kcvA1 GLN 14 HG3 -0.41 0.32 0.08 -0.04 2.39 2.35 2kcvA1 GLN 14 HE21 0.15 -0.01 -0.01 -0.04 6.97 7.06 2kcvA1 GLN 14 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.69 2kcvA1 GLU 15 H -0.10 0.32 -0.36 -0.55 8.60 7.91 2kcvA1 GLU 15 HA -0.15 0.04 0.44 -0.75 4.29 3.87 2kcvA1 GLU 15 HB2 -0.12 0.18 0.14 -0.04 2.09 2.24 2kcvA1 GLU 15 HB3 -0.10 -0.04 0.02 -0.04 1.99 1.84 2kcvA1 GLU 15 HG2 -0.10 0.33 0.12 -0.04 2.34 2.66 2kcvA1 GLU 15 HG3 -0.07 -0.04 -0.00 -0.04 2.34 2.19 2kcvA1 HIS 16 H 0.00 0.54 -0.15 -0.55 8.41 8.26 2kcvA1 HIS 16 HA 0.08 0.02 0.47 -0.75 4.63 4.45 2kcvA1 HIS 16 HB2 -0.09 0.12 0.15 -0.04 3.26 3.41 2kcvA1 HIS 16 HB3 -0.03 0.10 0.01 -0.04 3.20 3.24 2kcvA1 HIS 16 HD2 -0.10 0.08 -0.30 -0.04 6.97 6.60 2kcvA1 HIS 16 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.64 2kcvA1 LEU 17 H 0.05 0.51 -0.30 -0.55 8.37 8.08 2kcvA1 LEU 17 HA 0.05 -0.06 0.29 -0.75 4.35 3.87 2kcvA1 LEU 17 HB2 0.03 0.28 0.16 -0.04 1.64 2.07 2kcvA1 LEU 17 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.60 2kcvA1 LEU 17 HG 0.12 0.22 0.05 -0.04 1.64 1.99 2kcvA1 LEU 17 HD13 0.21 -0.02 -0.02 -0.04 0.93 1.05 2kcvA1 LEU 17 HD23 0.09 -0.03 -0.01 -0.04 0.89 0.89 2kcvA1 LYS 18 H -0.06 0.36 -0.31 -0.55 8.42 7.86 2kcvA1 LYS 18 HA -0.06 0.04 0.36 -0.75 4.32 3.91 2kcvA1 LYS 18 HB2 -0.27 0.14 0.16 -0.04 1.87 1.86 2kcvA1 LYS 18 HB3 -0.19 -0.04 0.06 -0.04 1.79 1.58 2kcvA1 LYS 18 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.32 2kcvA1 LYS 18 HG3 -0.06 0.20 0.10 -0.04 1.46 1.65 2kcvA1 LYS 18 HD2 -0.12 -0.04 -0.10 -0.04 1.69 1.40 2kcvA1 LYS 18 HD3 -0.10 -0.03 -0.02 -0.04 1.68 1.49 2kcvA1 LYS 18 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2kcvA1 LYS 18 HE3 -0.04 0.02 -0.12 -0.04 2.99 2.81 2kcvA1 HIS 19 H -0.07 0.36 -0.32 -0.55 8.41 7.84 2kcvA1 HIS 19 HA -0.02 0.13 0.66 -0.75 4.63 4.65 2kcvA1 HIS 19 HB2 -0.05 0.00 0.14 -0.04 3.26 3.32 2kcvA1 HIS 19 HB3 -0.03 -0.05 0.18 -0.04 3.20 3.26 2kcvA1 HIS 19 HD2 -0.19 -0.04 -0.17 -0.04 6.97 6.52 2kcvA1 HIS 19 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.62 2kcvA1 ASP 20 H 0.04 0.34 -0.66 -0.55 8.40 7.57 2kcvA1 ASP 20 HA 0.03 0.10 0.30 -0.75 4.63 4.30 2kcvA1 ASP 20 HB2 0.03 0.03 -0.11 -0.04 2.71 2.62 2kcvA1 ASP 20 HB3 0.04 0.19 0.04 -0.04 2.70 2.93 2kcvA1 ASN 21 H 0.10 0.32 -0.62 -0.55 8.53 7.78 2kcvA1 ASN 21 HA 0.05 0.09 0.67 -0.75 4.76 4.81 2kcvA1 ASN 21 HB2 0.23 0.06 0.16 -0.04 2.88 3.28 2kcvA1 ASN 21 HB3 0.13 -0.16 0.17 -0.04 2.79 2.89 2kcvA1 ASN 21 HD21 0.04 -0.10 0.04 -0.04 7.03 6.97 2kcvA1 ASN 21 HD22 0.03 0.04 0.00 -0.04 7.74 7.78 2kcvA1 ALA 22 H 0.04 0.55 -0.55 -0.55 8.40 7.89 2kcvA1 ALA 22 HA 0.04 0.06 0.23 -0.75 4.34 3.92 2kcvA1 ALA 22 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 2kcvA1 SER 23 H 0.01 0.19 -0.17 -0.55 8.46 7.94 2kcvA1 SER 23 HA -0.01 0.10 0.44 -0.75 4.49 4.27 2kcvA1 SER 23 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 2kcvA1 SER 23 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 2kcvA1 ARG 24 H -0.05 0.21 -0.30 -0.55 8.46 7.77 2kcvA1 ARG 24 HA -0.15 0.08 0.45 -0.75 4.34 3.96 2kcvA1 ARG 24 HB2 -0.28 0.14 0.10 -0.04 1.90 1.83 2kcvA1 ARG 24 HB3 -0.47 0.01 0.04 -0.04 1.80 1.34 2kcvA1 ARG 24 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.58 2kcvA1 ARG 24 HG3 -0.00 0.05 0.03 -0.04 1.67 1.70 2kcvA1 ARG 24 HD2 -0.08 0.03 -0.00 -0.04 3.22 3.13 2kcvA1 ARG 24 HD3 -0.07 -0.04 -0.11 -0.04 3.22 2.95 2kcvA1 ALA 25 H -0.11 0.43 -0.15 -0.55 8.40 8.02 2kcvA1 ALA 25 HA -0.32 0.02 0.50 -0.75 4.34 3.79 2kcvA1 ALA 25 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2kcvA1 LEU 26 H -0.06 0.33 -0.41 -0.55 8.37 7.69 2kcvA1 LEU 26 HA 0.03 0.02 0.36 -0.75 4.35 4.00 2kcvA1 LEU 26 HB2 -0.02 0.16 0.13 -0.04 1.64 1.86 2kcvA1 LEU 26 HB3 -0.03 0.15 0.18 -0.04 1.64 1.90 2kcvA1 LEU 26 HG -0.03 -0.04 -0.14 -0.04 1.64 1.39 2kcvA1 LEU 26 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.60 2kcvA1 LEU 26 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 2kcvA1 ALA 27 H -0.07 0.45 -0.11 -0.55 8.40 8.13 2kcvA1 ALA 27 HA -0.03 0.01 0.36 -0.75 4.34 3.94 2kcvA1 ALA 27 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 2kcvA1 LEU 28 H -0.18 0.38 -0.34 -0.55 8.37 7.69 2kcvA1 LEU 28 HA -0.12 0.03 0.42 -0.75 4.35 3.93 2kcvA1 LEU 28 HB2 -0.43 0.11 0.20 -0.04 1.64 1.47 2kcvA1 LEU 28 HB3 -0.30 -0.00 -0.02 -0.04 1.64 1.28 2kcvA1 LEU 28 HG -0.27 0.18 0.07 -0.04 1.64 1.57 2kcvA1 LEU 28 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.66 2kcvA1 LEU 28 HD23 -0.11 -0.02 0.00 -0.04 0.89 0.72 2kcvA1 PHE 29 H -0.15 0.56 -0.10 -0.55 8.34 8.09 2kcvA1 PHE 29 HA -0.01 0.00 0.38 -0.75 4.62 4.24 2kcvA1 PHE 29 HB2 -0.11 0.12 0.14 -0.04 3.15 3.26 2kcvA1 PHE 29 HB3 -0.08 -0.07 -0.02 -0.04 3.06 2.85 2kcvA1 PHE 29 HD2 0.00 -0.03 -0.07 -0.04 7.28 7.15 2kcvA1 PHE 29 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 2kcvA1 PHE 29 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.05 2kcvA1 GLU 30 H 0.05 0.66 -0.05 -0.55 8.60 8.72 2kcvA1 GLU 30 HA 0.03 0.00 0.42 -0.75 4.29 3.99 2kcvA1 GLU 30 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 2kcvA1 GLU 30 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 2kcvA1 GLU 30 HG2 0.09 -0.06 -0.00 -0.04 2.34 2.33 2kcvA1 GLU 30 HG3 -0.02 0.19 0.04 -0.04 2.34 2.52 2kcvA1 GLU 31 H 0.00 0.50 -0.30 -0.55 8.60 8.25 2kcvA1 GLU 31 HA 0.01 0.03 0.54 -0.75 4.29 4.12 2kcvA1 GLU 31 HB2 -0.02 0.10 0.12 -0.04 2.09 2.25 2kcvA1 GLU 31 HB3 -0.02 0.10 0.09 -0.04 1.99 2.12 2kcvA1 GLU 31 HG2 0.00 -0.06 -0.05 -0.04 2.34 2.20 2kcvA1 GLU 31 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2kcvA1 LEU 32 H 0.03 0.47 -0.16 -0.55 8.37 8.17 2kcvA1 LEU 32 HA 0.04 -0.02 0.36 -0.75 4.35 3.98 2kcvA1 LEU 32 HB2 0.14 0.13 0.22 -0.04 1.64 2.08 2kcvA1 LEU 32 HB3 0.16 -0.07 0.01 -0.04 1.64 1.70 2kcvA1 LEU 32 HG 0.04 0.15 0.01 -0.04 1.64 1.81 2kcvA1 LEU 32 HD13 0.26 -0.05 -0.13 -0.04 0.93 0.98 2kcvA1 LEU 32 HD23 0.06 -0.02 0.03 -0.04 0.89 0.92 2kcvA1 VAL 33 H -0.02 0.38 -0.38 -0.55 8.24 7.68 2kcvA1 VAL 33 HA -0.16 0.11 0.40 -0.75 4.13 3.73 2kcvA1 VAL 33 HB -0.01 0.14 0.11 -0.04 2.12 2.32 2kcvA1 VAL 33 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.89 2kcvA1 VAL 33 HG23 -0.35 0.04 -0.04 -0.04 0.95 0.57 2kcvA1 GLU 34 H 0.02 0.39 -0.09 -0.55 8.60 8.38 2kcvA1 GLU 34 HA 0.05 0.01 0.21 -0.75 4.29 3.81 2kcvA1 GLU 34 HB2 0.03 -0.04 0.06 -0.04 2.09 2.09 2kcvA1 GLU 34 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 2kcvA1 GLU 34 HG2 0.02 0.11 0.25 -0.04 2.34 2.68 2kcvA1 GLU 34 HG3 0.02 0.01 -0.11 -0.04 2.34 2.21 2kcvA1 THR 35 H 0.02 0.52 -0.23 -0.55 8.28 8.04 2kcvA1 THR 35 HA 0.02 0.07 0.62 -0.75 4.39 4.35 2kcvA1 THR 35 HB 0.01 -0.06 0.02 -0.04 4.32 4.24 2kcvA1 THR 35 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2kcvA1 ASP 36 H 0.04 0.33 -0.30 -0.55 8.40 7.92 2kcvA1 ASP 36 HA 0.06 0.12 0.86 -0.75 4.63 4.91 2kcvA1 ASP 36 HB2 0.07 0.15 0.28 -0.04 2.71 3.17 2kcvA1 ASP 36 HB3 0.08 -0.20 0.17 -0.04 2.70 2.71 2kcvA1 PRO 37 HA 0.24 0.13 0.46 -0.51 4.44 4.76 2kcvA1 PRO 37 HB2 0.12 -0.04 -0.04 -0.04 2.28 2.27 2kcvA1 PRO 37 HB3 0.17 0.00 0.07 -0.04 2.02 2.22 2kcvA1 PRO 37 HG2 0.07 -0.03 0.01 -0.04 2.03 2.05 2kcvA1 PRO 37 HG3 0.09 0.18 -0.03 -0.04 2.03 2.22 2kcvA1 PRO 37 HD2 0.07 -0.03 0.13 -0.04 3.68 3.82 2kcvA1 PRO 37 HD3 0.06 0.30 -0.44 -0.04 3.65 3.54 2kcvA1 ASP 38 H 0.12 0.09 -0.36 -0.55 8.40 7.70 2kcvA1 ASP 38 HA 0.11 0.08 0.44 -0.75 4.63 4.51 2kcvA1 ASP 38 HB2 0.08 0.04 0.07 -0.04 2.71 2.85 2kcvA1 ASP 38 HB3 0.10 -0.03 0.04 -0.04 2.70 2.77 2kcvA1 TYR 39 H 0.22 0.32 -0.25 -0.55 8.29 8.03 2kcvA1 TYR 39 HA 0.04 -0.04 0.35 -0.75 4.56 4.16 2kcvA1 TYR 39 HB2 0.02 0.02 0.12 -0.04 3.06 3.17 2kcvA1 TYR 39 HB3 -0.00 0.19 0.17 -0.04 2.98 3.30 2kcvA1 TYR 39 HD2 -0.01 0.09 -0.00 -0.04 7.15 7.18 2kcvA1 TYR 39 HE2 -0.17 0.06 -0.07 -0.04 6.85 6.63 2kcvA1 VAL 40 H 0.02 0.23 0.31 -0.55 8.24 8.25 2kcvA1 VAL 40 HA 0.30 0.17 0.31 -0.75 4.13 4.16 2kcvA1 VAL 40 HB -0.03 -0.08 0.10 -0.04 2.12 2.06 2kcvA1 VAL 40 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 2kcvA1 VAL 40 HG23 0.04 0.04 0.03 -0.04 0.95 1.01 2kcvA1 GLY 41 H -0.68 0.09 -0.14 -0.55 8.43 7.16 2kcvA1 GLY 41 HA2 -0.16 0.05 0.27 -0.51 4.01 3.66 2kcvA1 GLY 41 HA3 -0.81 0.06 0.22 -0.51 4.01 2.98 2kcvA1 THR 42 H -0.62 0.20 -0.45 -0.55 8.28 6.86 2kcvA1 THR 42 HA 0.07 0.03 0.43 -0.75 4.39 4.16 2kcvA1 THR 42 HB -0.30 0.25 0.03 -0.04 4.32 4.25 2kcvA1 THR 42 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.99 2kcvA1 TYR 43 H 0.01 0.34 -0.20 -0.55 8.29 7.89 2kcvA1 TYR 43 HA -0.02 0.02 0.10 -0.75 4.56 3.90 2kcvA1 TYR 43 HB2 0.05 0.09 0.15 -0.04 3.06 3.31 2kcvA1 TYR 43 HB3 0.06 0.09 -0.03 -0.04 2.98 3.06 2kcvA1 TYR 43 HD2 0.00 -0.03 0.08 -0.04 7.15 7.16 2kcvA1 TYR 43 HE2 0.04 0.08 -0.16 -0.04 6.85 6.76 2kcvA1 TYR 44 H 0.31 0.30 -0.15 -0.55 8.29 8.20 2kcvA1 TYR 44 HA 0.36 0.06 0.48 -0.75 4.56 4.71 2kcvA1 TYR 44 HB2 0.11 0.02 0.06 -0.04 3.06 3.21 2kcvA1 TYR 44 HB3 0.20 0.07 0.10 -0.04 2.98 3.31 2kcvA1 TYR 44 HD2 -0.21 0.00 -0.10 -0.04 7.15 6.81 2kcvA1 TYR 44 HE2 -0.16 0.06 -0.04 -0.04 6.85 6.67 2kcvA1 HIS 45 H 0.28 0.37 -0.11 -0.55 8.41 8.40 2kcvA1 HIS 45 HA -0.26 0.01 0.21 -0.75 4.63 3.83 2kcvA1 HIS 45 HB2 -0.62 0.13 0.14 -0.04 3.26 2.87 2kcvA1 HIS 45 HB3 -0.59 -0.02 0.03 -0.04 3.20 2.57 2kcvA1 HIS 45 HD2 0.30 0.12 0.13 -0.04 6.97 7.47 2kcvA1 HIS 45 HE1 0.13 0.00 -0.02 -0.04 7.75 7.82 2kcvA1 LEU 46 H -0.35 0.62 -0.20 -0.55 8.37 7.89 2kcvA1 LEU 46 HA -0.43 0.05 0.48 -0.75 4.35 3.70 2kcvA1 LEU 46 HB2 -0.24 -0.00 -0.05 -0.04 1.64 1.31 2kcvA1 LEU 46 HB3 -0.20 0.08 -0.06 -0.04 1.64 1.42 2kcvA1 LEU 46 HG -0.41 -0.01 -0.26 -0.04 1.64 0.91 2kcvA1 LEU 46 HD13 -0.38 -0.02 0.01 -0.04 0.93 0.50 2kcvA1 LEU 46 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.61 2kcvA1 GLY 47 H -0.25 0.50 -0.19 -0.55 8.43 7.94 2kcvA1 GLY 47 HA2 -0.10 -0.02 0.47 -0.51 4.01 3.84 2kcvA1 GLY 47 HA3 -0.86 0.15 0.35 -0.51 4.01 3.14 2kcvA1 LYS 48 H -0.20 0.53 -0.12 -0.55 8.42 8.08 2kcvA1 LYS 48 HA -0.04 0.04 0.41 -0.75 4.32 3.98 2kcvA1 LYS 48 HB2 -0.25 0.10 0.07 -0.04 1.87 1.74 2kcvA1 LYS 48 HB3 -0.18 -0.01 0.00 -0.04 1.79 1.56 2kcvA1 LYS 48 HG2 -0.58 0.33 -0.03 -0.04 1.46 1.13 2kcvA1 LYS 48 HG3 -0.70 -0.05 -0.08 -0.04 1.46 0.59 2kcvA1 LYS 48 HD2 -0.13 -0.02 -0.02 -0.04 1.69 1.49 2kcvA1 LYS 48 HD3 -0.61 -0.02 -0.02 -0.04 1.68 0.98 2kcvA1 LYS 48 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.81 2kcvA1 LYS 48 HE3 -0.24 -0.01 -0.03 -0.04 2.99 2.67 2kcvA1 LEU 49 H -0.18 0.36 -0.35 -0.55 8.37 7.66 2kcvA1 LEU 49 HA -0.04 0.04 0.39 -0.75 4.35 3.99 2kcvA1 LEU 49 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 2kcvA1 LEU 49 HB3 -0.19 0.13 0.15 -0.04 1.64 1.69 2kcvA1 LEU 49 HG -0.08 -0.01 -0.18 -0.04 1.64 1.32 2kcvA1 LEU 49 HD13 0.01 -0.03 0.02 -0.04 0.93 0.90 2kcvA1 LEU 49 HD23 0.10 0.04 -0.08 -0.04 0.89 0.91 2kcvA1 TYR 50 H -0.13 0.52 -0.21 -0.55 8.29 7.93 2kcvA1 TYR 50 HA -0.02 0.02 0.44 -0.75 4.56 4.24 2kcvA1 TYR 50 HB2 -0.12 0.13 0.17 -0.04 3.06 3.20 2kcvA1 TYR 50 HB3 -0.05 0.12 -0.08 -0.04 2.98 2.92 2kcvA1 TYR 50 HD2 -0.09 -0.05 -0.11 -0.04 7.15 6.86 2kcvA1 TYR 50 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.69 2kcvA1 GLU 51 H 0.07 0.57 -0.25 -0.55 8.60 8.45 2kcvA1 GLU 51 HA 0.06 -0.10 0.24 -0.75 4.29 3.73 2kcvA1 GLU 51 HB2 0.03 0.22 0.13 -0.04 2.09 2.42 2kcvA1 GLU 51 HB3 0.04 -0.02 0.03 -0.04 1.99 1.99 2kcvA1 GLU 51 HG2 0.09 -0.11 0.04 -0.04 2.34 2.32 2kcvA1 GLU 51 HG3 0.09 0.29 0.08 -0.04 2.34 2.77 2kcvA1 ARG 52 H 0.02 0.34 -0.38 -0.55 8.46 7.90 2kcvA1 ARG 52 HA 0.02 0.04 0.43 -0.75 4.34 4.07 2kcvA1 ARG 52 HB2 0.01 0.22 0.16 -0.04 1.90 2.26 2kcvA1 ARG 52 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 2kcvA1 ARG 52 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 2kcvA1 ARG 52 HG3 -0.01 0.30 0.10 -0.04 1.67 2.02 2kcvA1 ARG 52 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.06 2kcvA1 ARG 52 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2kcvA1 LEU 53 H 0.05 0.36 -0.27 -0.55 8.37 7.98 2kcvA1 LEU 53 HA 0.04 0.10 0.44 -0.75 4.35 4.18 2kcvA1 LEU 53 HB2 0.11 0.01 0.14 -0.04 1.64 1.86 2kcvA1 LEU 53 HB3 0.06 -0.04 0.16 -0.04 1.64 1.78 2kcvA1 LEU 53 HG 0.03 0.26 0.05 -0.04 1.64 1.94 2kcvA1 LEU 53 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 2kcvA1 LEU 53 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2kcvA1 ASP 54 H 0.04 0.35 -0.77 -0.55 8.40 7.47 2kcvA1 ASP 54 HA 0.03 0.06 0.28 -0.75 4.63 4.25 2kcvA1 ASP 54 HB2 0.02 0.18 0.07 -0.04 2.71 2.94 2kcvA1 ASP 54 HB3 0.02 -0.08 0.22 -0.04 2.70 2.83 2kcvA1 ARG 55 H 0.07 0.53 -0.46 -0.55 8.46 8.04 2kcvA1 ARG 55 HA -0.02 0.13 0.63 -0.75 4.34 4.32 2kcvA1 ARG 55 HB2 0.17 0.02 0.13 -0.04 1.90 2.18 2kcvA1 ARG 55 HB3 -0.16 -0.12 0.14 -0.04 1.80 1.62 2kcvA1 ARG 55 HG2 0.09 0.21 -0.11 -0.04 1.67 1.81 2kcvA1 ARG 55 HG3 0.14 -0.04 0.01 -0.04 1.67 1.74 2kcvA1 ARG 55 HD2 0.01 0.08 -0.17 -0.04 3.22 3.10 2kcvA1 ARG 55 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 2kcvA1 THR 56 H 0.02 0.43 -0.63 -0.55 8.28 7.56 2kcvA1 THR 56 HA 0.04 0.07 0.15 -0.75 4.39 3.89 2kcvA1 THR 56 HB 0.05 0.03 0.05 -0.04 4.32 4.40 2kcvA1 THR 56 HG23 0.06 -0.03 0.03 -0.04 1.22 1.24 2kcvA1 ASP 57 H 0.00 0.18 -0.21 -0.55 8.40 7.83 2kcvA1 ASP 57 HA 0.04 0.09 0.42 -0.75 4.63 4.43 2kcvA1 ASP 57 HB2 0.07 0.06 0.06 -0.04 2.71 2.86 2kcvA1 ASP 57 HB3 -0.00 0.01 0.02 -0.04 2.70 2.68 2kcvA1 ASP 58 H -0.16 0.15 -0.27 -0.55 8.40 7.57 2kcvA1 ASP 58 HA -0.24 0.06 0.41 -0.75 4.63 4.11 2kcvA1 ASP 58 HB2 -1.01 0.19 0.08 -0.04 2.71 1.92 2kcvA1 ASP 58 HB3 -1.07 0.00 0.03 -0.04 2.70 1.62 2kcvA1 ALA 59 H -0.18 0.39 -0.27 -0.55 8.40 7.79 2kcvA1 ALA 59 HA -0.11 0.01 0.49 -0.75 4.34 3.97 2kcvA1 ALA 59 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 2kcvA1 ILE 60 H -0.03 0.48 -0.15 -0.55 8.25 8.00 2kcvA1 ILE 60 HA 0.12 -0.00 0.37 -0.75 4.18 3.92 2kcvA1 ILE 60 HB -0.03 0.19 0.17 -0.04 1.89 2.18 2kcvA1 ILE 60 HG12 0.03 0.33 0.11 -0.04 1.49 1.91 2kcvA1 ILE 60 HG13 -0.01 -0.06 -0.02 -0.04 1.21 1.08 2kcvA1 ILE 60 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 2kcvA1 ILE 60 HD13 0.03 -0.05 -0.06 -0.04 0.88 0.76 2kcvA1 ASP 61 H -0.08 0.39 -0.31 -0.55 8.40 7.86 2kcvA1 ASP 61 HA -0.13 0.03 0.39 -0.75 4.63 4.16 2kcvA1 ASP 61 HB2 -0.04 0.04 0.10 -0.04 2.71 2.77 2kcvA1 ASP 61 HB3 -0.07 0.16 0.14 -0.04 2.70 2.89 2kcvA1 THR 62 H -0.08 0.48 -0.15 -0.55 8.28 7.98 2kcvA1 THR 62 HA 0.14 0.03 0.38 -0.75 4.39 4.19 2kcvA1 THR 62 HB -0.15 0.09 0.17 -0.04 4.32 4.39 2kcvA1 THR 62 HG23 0.11 -0.03 -0.05 -0.04 1.22 1.22 2kcvA1 TYR 63 H -0.12 0.62 -0.11 -0.55 8.29 8.13 2kcvA1 TYR 63 HA 0.04 -0.01 0.44 -0.75 4.56 4.27 2kcvA1 TYR 63 HB2 -0.03 0.09 0.12 -0.04 3.06 3.20 2kcvA1 TYR 63 HB3 -0.01 0.09 0.02 -0.04 2.98 3.04 2kcvA1 TYR 63 HD2 0.03 -0.07 -0.16 -0.04 7.15 6.91 2kcvA1 TYR 63 HE2 -0.08 0.03 -0.04 -0.04 6.85 6.71 2kcvA1 ALA 64 H 0.00 0.54 -0.16 -0.55 8.40 8.24 2kcvA1 ALA 64 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 2kcvA1 ALA 64 HB3 -0.24 0.05 0.13 -0.04 1.41 1.31 2kcvA1 GLN 65 H -0.07 0.55 -0.13 -0.55 8.47 8.28 2kcvA1 GLN 65 HA -0.11 0.03 0.52 -0.75 4.36 4.04 2kcvA1 GLN 65 HB2 -0.05 0.11 0.15 -0.04 2.15 2.32 2kcvA1 GLN 65 HB3 -0.15 0.00 0.01 -0.04 2.02 1.84 2kcvA1 GLN 65 HG2 0.00 0.17 0.08 -0.04 2.40 2.61 2kcvA1 GLN 65 HG3 0.10 -0.03 -0.01 -0.04 2.39 2.41 2kcvA1 GLN 65 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2kcvA1 GLN 65 HE22 0.04 0.00 -0.01 -0.04 7.69 7.68 2kcvA1 GLY 66 H -0.28 0.46 -0.27 -0.55 8.43 7.79 2kcvA1 GLY 66 HA2 -0.76 0.04 0.44 -0.51 4.01 3.21 2kcvA1 GLY 66 HA3 -0.16 0.04 0.31 -0.51 4.01 3.70 2kcvA1 ILE 67 H -0.08 0.55 -0.21 -0.55 8.25 7.96 2kcvA1 ILE 67 HA -0.03 -0.05 0.36 -0.75 4.18 3.71 2kcvA1 ILE 67 HB -0.02 0.24 0.20 -0.04 1.89 2.27 2kcvA1 ILE 67 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.35 2kcvA1 ILE 67 HG13 0.01 0.28 -0.04 -0.04 1.21 1.42 2kcvA1 ILE 67 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2kcvA1 ILE 67 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.73 2kcvA1 GLU 68 H -0.08 0.42 -0.23 -0.55 8.60 8.17 2kcvA1 GLU 68 HA -0.02 0.02 0.35 -0.75 4.29 3.88 2kcvA1 GLU 68 HB2 -0.07 0.18 0.16 -0.04 2.09 2.31 2kcvA1 GLU 68 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.95 2kcvA1 GLU 68 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.29 2kcvA1 GLU 68 HG3 -0.02 0.28 0.18 -0.04 2.34 2.73 2kcvA1 VAL 69 H -0.12 0.40 -0.20 -0.55 8.24 7.78 2kcvA1 VAL 69 HA -0.01 0.04 0.53 -0.75 4.13 3.93 2kcvA1 VAL 69 HB 0.03 -0.02 0.17 -0.04 2.12 2.26 2kcvA1 VAL 69 HG13 -0.01 0.10 0.01 -0.04 0.97 1.03 2kcvA1 VAL 69 HG23 -0.13 0.05 0.01 -0.04 0.95 0.85 2kcvA1 ALA 70 H -0.06 0.41 -0.30 -0.55 8.40 7.90 2kcvA1 ALA 70 HA -0.01 -0.08 0.60 -0.75 4.34 4.09 2kcvA1 ALA 70 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.34 2kcvA1 ARG 71 H -0.02 0.56 -0.03 -0.55 8.46 8.42 2kcvA1 ARG 71 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 2kcvA1 ARG 71 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.83 2kcvA1 ARG 71 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 2kcvA1 ARG 71 HG2 -0.02 0.29 0.19 -0.04 1.67 2.09 2kcvA1 ARG 71 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 2kcvA1 ARG 71 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2kcvA1 ARG 71 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2kcvA1 GLU 72 H -0.01 0.17 -0.27 -0.55 8.60 7.94 2kcvA1 GLU 72 HA -0.00 0.12 0.65 -0.75 4.29 4.31 2kcvA1 GLU 72 HB2 0.00 -0.02 0.15 -0.04 2.09 2.19 2kcvA1 GLU 72 HB3 0.00 -0.03 0.03 -0.04 1.99 1.96 2kcvA1 GLU 72 HG2 -0.01 0.18 0.11 -0.04 2.34 2.58 2kcvA1 GLU 72 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2kcvA1 GLU 73 H 0.00 0.16 0.01 -0.55 8.60 8.22 2kcvA1 GLU 73 HA 0.01 0.07 0.53 -0.75 4.29 4.15 2kcvA1 GLU 73 HB2 0.03 0.21 0.27 -0.04 2.09 2.56 2kcvA1 GLU 73 HB3 0.04 -0.09 0.11 -0.04 1.99 2.01 2kcvA1 GLU 73 HG2 0.02 -0.04 0.14 -0.04 2.34 2.41 2kcvA1 GLU 73 HG3 0.04 -0.03 0.09 -0.04 2.34 2.39 2kcvA1 GLY 74 H 0.01 0.34 0.24 -0.55 8.43 8.46 2kcvA1 GLY 74 HA2 0.01 0.00 0.53 -0.51 4.01 4.04 2kcvA1 GLY 74 HA3 -0.00 -0.13 0.52 -0.51 4.01 3.89 2kcvA1 THR 75 H -0.01 -0.08 0.22 -0.55 8.28 7.86 2kcvA1 THR 75 HA -0.01 0.36 0.73 -0.75 4.39 4.73 2kcvA1 THR 75 HB -0.01 -0.10 0.22 -0.04 4.32 4.39 2kcvA1 THR 75 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 2kcvA1 GLN 76 H -0.01 0.25 0.15 -0.55 8.47 8.31 2kcvA1 GLN 76 HA -0.02 0.12 0.45 -0.75 4.36 4.16 2kcvA1 GLN 76 HB2 -0.01 0.11 0.13 -0.04 2.15 2.33 2kcvA1 GLN 76 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2kcvA1 GLN 76 HG2 -0.01 0.06 0.00 -0.04 2.40 2.40 2kcvA1 GLN 76 HG3 -0.02 -0.03 -0.12 -0.04 2.39 2.18 2kcvA1 GLN 76 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2kcvA1 GLN 76 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 2kcvA1 LYS 77 H -0.02 0.09 -0.19 -0.55 8.42 7.74 2kcvA1 LYS 77 HA -0.04 0.12 0.42 -0.75 4.32 4.06 2kcvA1 LYS 77 HB2 -0.03 0.06 0.08 -0.04 1.87 1.95 2kcvA1 LYS 77 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 2kcvA1 LYS 77 HG2 -0.06 -0.00 -0.25 -0.04 1.46 1.10 2kcvA1 LYS 77 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.36 2kcvA1 LYS 77 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.65 2kcvA1 LYS 77 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2kcvA1 LYS 77 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 2kcvA1 LYS 77 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2kcvA1 ASP 78 H -0.04 0.12 -0.23 -0.55 8.40 7.70 2kcvA1 ASP 78 HA -0.09 0.05 0.32 -0.75 4.63 4.17 2kcvA1 ASP 78 HB2 -0.02 0.22 0.21 -0.04 2.71 3.07 2kcvA1 ASP 78 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 2kcvA1 LEU 79 H -0.03 0.41 -0.20 -0.55 8.37 8.00 2kcvA1 LEU 79 HA -0.02 0.03 0.25 -0.75 4.35 3.85 2kcvA1 LEU 79 HB2 -0.02 0.09 -0.11 -0.04 1.64 1.56 2kcvA1 LEU 79 HB3 -0.02 0.05 0.13 -0.04 1.64 1.76 2kcvA1 LEU 79 HG -0.02 -0.02 -0.16 -0.04 1.64 1.40 2kcvA1 LEU 79 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 2kcvA1 LEU 79 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.82 2kcvA1 SER 80 H -0.04 0.58 -0.13 -0.55 8.46 8.32 2kcvA1 SER 80 HA -0.04 0.03 0.32 -0.75 4.49 4.05 2kcvA1 SER 80 HB2 -0.04 0.08 0.12 -0.04 3.95 4.07 2kcvA1 SER 80 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.87 2kcvA1 GLU 81 H -0.07 0.40 -0.24 -0.55 8.60 8.14 2kcvA1 GLU 81 HA -0.06 0.04 0.42 -0.75 4.29 3.93 2kcvA1 GLU 81 HB2 -0.21 0.12 0.15 -0.04 2.09 2.10 2kcvA1 GLU 81 HB3 -0.42 -0.05 0.01 -0.04 1.99 1.48 2kcvA1 GLU 81 HG2 -0.15 -0.04 0.03 -0.04 2.34 2.14 2kcvA1 GLU 81 HG3 -0.14 0.23 0.11 -0.04 2.34 2.50 2kcvA1 LEU 82 H -0.03 0.54 -0.13 -0.55 8.37 8.20 2kcvA1 LEU 82 HA -0.04 0.02 0.49 -0.75 4.35 4.06 2kcvA1 LEU 82 HB2 0.01 0.12 0.09 -0.04 1.64 1.82 2kcvA1 LEU 82 HB3 0.09 0.06 0.02 -0.04 1.64 1.76 2kcvA1 LEU 82 HG 0.09 0.03 0.02 -0.04 1.64 1.74 2kcvA1 LEU 82 HD13 0.04 -0.05 -0.25 -0.04 0.93 0.62 2kcvA1 LEU 82 HD23 0.38 -0.03 -0.06 -0.04 0.89 1.14 2kcvA1 GLN 83 H -0.05 0.55 -0.04 -0.55 8.47 8.38 2kcvA1 GLN 83 HA -0.06 0.04 0.49 -0.75 4.36 4.08 2kcvA1 GLN 83 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 2kcvA1 GLN 83 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 2kcvA1 GLN 83 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.32 2kcvA1 GLN 83 HG3 -0.03 0.19 0.10 -0.04 2.39 2.62 2kcvA1 GLN 83 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.87 2kcvA1 GLN 83 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2kcvA1 ASP 84 H -0.08 0.40 -0.28 -0.55 8.40 7.90 2kcvA1 ASP 84 HA -0.07 0.04 0.44 -0.75 4.63 4.29 2kcvA1 ASP 84 HB2 -0.05 0.08 0.13 -0.04 2.71 2.83 2kcvA1 ASP 84 HB3 -0.05 0.08 0.19 -0.04 2.70 2.88 2kcvA1 ALA 85 H -0.20 0.48 -0.14 -0.55 8.40 7.99 2kcvA1 ALA 85 HA -0.20 0.04 0.34 -0.75 4.34 3.77 2kcvA1 ALA 85 HB3 -0.61 0.02 0.11 -0.04 1.41 0.89 2kcvA1 LYS 86 H -0.43 0.47 -0.21 -0.55 8.42 7.70 2kcvA1 LYS 86 HA 0.03 0.04 0.62 -0.75 4.32 4.26 2kcvA1 LYS 86 HB2 0.04 -0.07 0.07 -0.04 1.87 1.87 2kcvA1 LYS 86 HB3 0.09 0.02 0.10 -0.04 1.79 1.96 2kcvA1 LYS 86 HG2 -0.09 0.15 0.20 -0.04 1.46 1.68 2kcvA1 LYS 86 HG3 -0.07 0.05 -0.05 -0.04 1.46 1.35 2kcvA1 LYS 86 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 2kcvA1 LYS 86 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 2kcvA1 LYS 86 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.83 2kcvA1 LYS 86 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 2kcvA1 LEU 87 H -0.11 0.40 -0.24 -0.55 8.37 7.87 2kcvA1 LEU 87 HA -0.11 0.01 0.33 -0.75 4.35 3.83 2kcvA1 LEU 87 HB2 -0.07 -0.04 0.07 -0.04 1.64 1.56 2kcvA1 LEU 87 HB3 -0.07 0.02 0.12 -0.04 1.64 1.67 2kcvA1 LEU 87 HG -0.08 0.10 0.31 -0.04 1.64 1.93 2kcvA1 LEU 87 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 2kcvA1 LEU 87 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2kcvA1 LYS 88 H -0.08 0.43 -0.22 -0.55 8.42 8.00 2kcvA1 LYS 88 HA -0.03 0.10 0.63 -0.75 4.32 4.26 2kcvA1 LYS 88 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.80 2kcvA1 LYS 88 HB3 -0.04 0.02 0.07 -0.04 1.79 1.80 2kcvA1 LYS 88 HG2 -0.08 0.16 0.13 -0.04 1.46 1.63 2kcvA1 LYS 88 HG3 -0.04 0.04 -0.02 -0.04 1.46 1.40 2kcvA1 LYS 88 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 2kcvA1 LYS 88 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2kcvA1 LYS 88 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 2kcvA1 LYS 88 HE3 -0.08 -0.05 0.00 -0.04 2.99 2.81 2kcvA1 ALA 89 H -0.03 0.34 -0.24 -0.55 8.40 7.93 2kcvA1 ALA 89 HA 0.03 0.02 0.51 -0.75 4.34 4.15 2kcvA1 ALA 89 HB3 0.09 0.04 0.16 -0.04 1.41 1.66 2kcvA1 GLU 90 H -0.07 0.61 -0.19 -0.55 8.60 8.40 2kcvA1 GLU 90 HA -0.07 -0.06 0.43 -0.75 4.29 3.84 2kcvA1 GLU 90 HB2 -0.26 0.30 0.08 -0.04 2.09 2.17 2kcvA1 GLU 90 HB3 -0.87 -0.05 0.03 -0.04 1.99 1.06 2kcvA1 GLU 90 HG2 -0.13 0.26 0.02 -0.04 2.34 2.45 2kcvA1 GLU 90 HG3 -0.22 -0.02 -0.00 -0.04 2.34 2.05 2kcvA1 GLY 91 H -0.03 0.31 -0.66 -0.55 8.43 7.51 2kcvA1 GLY 91 HA2 0.12 0.08 0.57 -0.51 4.01 4.27 2kcvA1 GLY 91 HA3 0.04 0.06 0.26 -0.51 4.01 3.87 2kcvA1 LEU 92 H 0.04 0.24 -0.23 -0.55 8.37 7.88 2kcvA1 LEU 92 HA 0.04 0.11 0.56 -0.75 4.35 4.32 2kcvA1 LEU 92 HB2 0.05 -0.02 0.25 -0.04 1.64 1.88 2kcvA1 LEU 92 HB3 0.04 0.01 0.05 -0.04 1.64 1.71 2kcvA1 LEU 92 HG 0.03 0.09 0.09 -0.04 1.64 1.80 2kcvA1 LEU 92 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 2kcvA1 LEU 92 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2kcvA1 GLU 93 H 0.09 0.17 0.05 -0.55 8.60 8.36 2kcvA1 GLU 93 HA 0.09 0.17 0.50 -0.75 4.29 4.29 2kcvA1 GLU 93 HB2 0.13 0.05 0.04 -0.04 2.09 2.27 2kcvA1 GLU 93 HB3 0.08 0.00 0.08 -0.04 1.99 2.11 2kcvA1 GLU 93 HG2 0.10 0.11 0.05 -0.04 2.34 2.56 2kcvA1 GLU 93 HG3 0.16 -0.31 -0.12 -0.04 2.34 2.03 2kcvA1 HIS 94 H 0.16 0.06 -0.41 -0.55 8.41 7.67 2kcvA1 HIS 94 HA 0.14 0.17 0.33 -0.75 4.63 4.52 2kcvA1 HIS 94 HB2 0.06 0.12 -0.21 -0.04 3.26 3.19 2kcvA1 HIS 94 HB3 0.07 0.12 0.02 -0.04 3.20 3.37 2kcvA1 HIS 94 HD2 0.06 -0.01 0.10 -0.04 6.97 7.08 2kcvA1 HIS 94 HE1 0.05 -0.03 0.02 -0.04 7.75 7.74 2kcvA1 HIS 95 H 0.20 -0.04 -0.48 -0.55 8.41 7.54 2kcvA1 HIS 95 HA 0.01 0.22 0.71 -0.75 4.63 4.81 2kcvA1 HIS 95 HB2 0.06 0.14 -0.11 -0.04 3.26 3.31 2kcvA1 HIS 95 HB3 0.06 -0.10 -0.05 -0.04 3.20 3.07 2kcvA1 HIS 95 HD2 0.02 0.05 0.03 -0.04 6.97 7.02 2kcvA1 HIS 95 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 2kcvA1 HIS 96 H 0.12 0.14 -0.16 -0.55 8.41 7.96 2kcvA1 HIS 96 HA -0.02 -0.02 0.34 -0.75 4.63 4.18 2kcvA1 HIS 96 HB2 -0.10 -0.02 0.11 -0.04 3.26 3.21 2kcvA1 HIS 96 HB3 -0.04 0.07 0.21 -0.04 3.20 3.39 2kcvA1 HIS 96 HD2 -0.15 0.07 -0.03 -0.04 6.97 6.82 2kcvA1 HIS 96 HE1 -0.03 -0.04 -0.11 -0.04 7.75 7.53 2kcvA1 HIS 97 H -0.21 0.06 0.16 -0.55 8.41 7.87 2kcvA1 HIS 97 HA -0.17 0.23 0.77 -0.75 4.63 4.71 2kcvA1 HIS 97 HB2 -0.03 -0.02 0.06 -0.04 3.26 3.22 2kcvA1 HIS 97 HB3 -0.12 0.10 -0.02 -0.04 3.20 3.11 2kcvA1 HIS 97 HD2 -0.03 0.03 0.03 -0.04 6.97 6.96 2kcvA1 HIS 97 HE1 0.03 0.01 -0.10 -0.04 7.75 7.64 2kcvA1 HIS 98 H 0.18 0.17 0.08 -0.55 8.41 8.30 2kcvA1 HIS 98 HA 0.02 0.07 0.51 -0.75 4.63 4.47 2kcvA1 HIS 98 HB2 -0.01 0.02 0.06 -0.04 3.26 3.29 2kcvA1 HIS 98 HB3 0.02 0.01 0.18 -0.04 3.20 3.37 2kcvA1 HIS 98 HD2 -0.00 0.02 -0.06 -0.04 6.97 6.88 2kcvA1 HIS 98 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 2kcvA1 HIS 99 H -0.09 0.22 0.11 -0.55 8.41 8.11 2kcvA1 HIS 99 HA -0.05 0.20 0.58 -0.75 4.63 4.60 2kcvA1 HIS 99 HB2 -0.12 0.01 -0.04 -0.04 3.26 3.07 2kcvA1 HIS 99 HB3 -0.13 0.02 0.07 -0.04 3.20 3.11 2kcvA1 HIS 99 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 2kcvA1 HIS 99 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68