============================================================================= 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 -4.213 3.171 12.981 -99.200 -91.000 TYR 10 0.840 -2.047 1.050 7.433 -99.200 -91.000 HIS 16 0.900 -3.004 -10.855 9.977 -99.200 -91.000 HIS 19 0.900 2.355 -11.640 14.647 -99.200 -91.000 PHE 29 1.000 -1.293 -3.844 4.067 -99.200 -91.000 TYR 39 0.840 -6.141 3.808 5.934 -99.200 -91.000 TYR 43 0.840 -4.268 3.524 -2.658 -99.200 -91.000 TYR 44 0.840 5.953 3.478 1.303 -99.200 -91.000 HIS 45 0.900 2.987 0.610 5.246 -99.200 -91.000 TYR 50 0.840 -0.050 -5.810 -5.010 -99.200 -91.000 TYR 63 0.840 4.773 1.619 -4.487 -99.200 -91.000 HIS 94 0.900 10.740 -2.239 -15.792 -99.200 -91.000 HIS 95 0.900 13.379 -4.636 -21.398 -99.200 -91.000 HIS 96 0.900 18.634 -6.439 -15.002 -99.200 -91.000 HIS 97 0.900 23.315 -7.215 -20.715 -99.200 -91.000 HIS 98 0.900 19.436 0.548 -19.900 -99.200 -91.000 HIS 99 0.900 22.929 1.904 -26.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcvA20 GLU 1 HA 0.02 -0.02 0.09 -0.75 4.29 3.63 2kcvA20 GLU 1 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 2kcvA20 GLU 1 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 2kcvA20 GLU 1 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 2kcvA20 GLU 1 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2kcvA20 ASP 2 H 0.02 0.21 0.09 -0.55 8.40 8.17 2kcvA20 ASP 2 HA 0.00 0.18 0.67 -0.75 4.63 4.73 2kcvA20 ASP 2 HB2 0.01 -0.05 0.14 -0.04 2.71 2.77 2kcvA20 ASP 2 HB3 0.00 -0.09 0.08 -0.04 2.70 2.65 2kcvA20 PRO 3 HA -0.02 0.07 0.33 -0.51 4.44 4.31 2kcvA20 PRO 3 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.19 2kcvA20 PRO 3 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 2kcvA20 PRO 3 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 2kcvA20 PRO 3 HG3 -0.02 0.08 0.05 -0.04 2.03 2.11 2kcvA20 PRO 3 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2kcvA20 PRO 3 HD3 -0.00 0.30 0.27 -0.04 3.65 4.18 2kcvA20 GLU 4 H -0.01 0.04 -0.42 -0.55 8.60 7.66 2kcvA20 GLU 4 HA -0.02 0.08 0.28 -0.75 4.29 3.87 2kcvA20 GLU 4 HB2 0.00 -0.03 -0.00 -0.04 2.09 2.01 2kcvA20 GLU 4 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 2kcvA20 GLU 4 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 2kcvA20 GLU 4 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 2kcvA20 ASP 5 H 0.01 0.23 -0.36 -0.55 8.40 7.73 2kcvA20 ASP 5 HA 0.02 0.11 0.35 -0.75 4.63 4.36 2kcvA20 ASP 5 HB2 0.06 0.08 0.09 -0.04 2.71 2.89 2kcvA20 ASP 5 HB3 0.08 -0.09 0.05 -0.04 2.70 2.70 2kcvA20 PRO 6 HA -0.13 0.18 0.33 -0.51 4.44 4.30 2kcvA20 PRO 6 HB2 -0.17 -0.01 0.04 -0.04 2.28 2.10 2kcvA20 PRO 6 HB3 -0.10 0.13 0.14 -0.04 2.02 2.15 2kcvA20 PRO 6 HG2 0.15 -0.08 0.15 -0.04 2.03 2.21 2kcvA20 PRO 6 HG3 0.08 0.11 0.11 -0.04 2.03 2.29 2kcvA20 PRO 6 HD2 0.06 0.06 0.23 -0.04 3.68 3.99 2kcvA20 PRO 6 HD3 0.02 0.24 0.22 -0.04 3.65 4.08 2kcvA20 PHE 7 H 0.24 0.17 -0.04 -0.55 8.34 8.16 2kcvA20 PHE 7 HA 0.24 0.05 0.42 -0.75 4.62 4.58 2kcvA20 PHE 7 HB2 0.17 0.02 0.09 -0.04 3.15 3.39 2kcvA20 PHE 7 HB3 0.09 0.04 0.02 -0.04 3.06 3.17 2kcvA20 PHE 7 HD2 0.14 0.01 -0.11 -0.04 7.28 7.28 2kcvA20 PHE 7 HE2 0.11 0.02 -0.03 -0.04 7.38 7.44 2kcvA20 PHE 7 HZ 0.08 0.03 -0.02 -0.04 7.32 7.37 2kcvA20 THR 8 H 0.13 0.12 -0.45 -0.55 8.28 7.54 2kcvA20 THR 8 HA 0.02 0.03 0.26 -0.75 4.39 3.95 2kcvA20 THR 8 HB 0.02 0.21 0.06 -0.04 4.32 4.57 2kcvA20 THR 8 HG23 0.01 0.01 -0.24 -0.04 1.22 0.95 2kcvA20 ARG 9 H -0.04 0.58 -0.09 -0.55 8.46 8.35 2kcvA20 ARG 9 HA -0.10 0.02 0.52 -0.75 4.34 4.02 2kcvA20 ARG 9 HB2 -0.10 -0.10 0.05 -0.04 1.90 1.71 2kcvA20 ARG 9 HB3 -0.06 0.43 0.12 -0.04 1.80 2.24 2kcvA20 ARG 9 HG2 -0.10 0.08 0.06 -0.04 1.67 1.68 2kcvA20 ARG 9 HG3 -0.12 -0.06 -0.17 -0.04 1.67 1.28 2kcvA20 ARG 9 HD2 -0.06 0.21 -0.17 -0.04 3.22 3.16 2kcvA20 ARG 9 HD3 -0.09 -0.07 -0.08 -0.04 3.22 2.94 2kcvA20 TYR 10 H -0.07 0.41 -0.29 -0.55 8.29 7.79 2kcvA20 TYR 10 HA -0.20 0.05 0.49 -0.75 4.56 4.15 2kcvA20 TYR 10 HB2 -0.29 0.07 0.09 -0.04 3.06 2.89 2kcvA20 TYR 10 HB3 -0.26 0.08 0.22 -0.04 2.98 2.98 2kcvA20 TYR 10 HD2 -0.04 0.04 -0.03 -0.04 7.15 7.07 2kcvA20 TYR 10 HE2 -0.01 0.05 -0.15 -0.04 6.85 6.70 2kcvA20 ALA 11 H -0.32 0.68 -0.03 -0.55 8.40 8.18 2kcvA20 ALA 11 HA -0.48 0.01 0.41 -0.75 4.34 3.53 2kcvA20 ALA 11 HB3 -0.42 0.03 0.08 -0.04 1.41 1.06 2kcvA20 LEU 12 H -0.23 0.37 -0.34 -0.55 8.37 7.61 2kcvA20 LEU 12 HA -0.29 0.03 0.45 -0.75 4.35 3.78 2kcvA20 LEU 12 HB2 -0.15 0.14 0.13 -0.04 1.64 1.72 2kcvA20 LEU 12 HB3 -0.15 0.07 0.17 -0.04 1.64 1.68 2kcvA20 LEU 12 HG -0.22 -0.04 -0.16 -0.04 1.64 1.19 2kcvA20 LEU 12 HD13 -0.28 -0.01 0.02 -0.04 0.93 0.62 2kcvA20 LEU 12 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2kcvA20 ALA 13 H -0.30 0.41 -0.39 -0.55 8.40 7.56 2kcvA20 ALA 13 HA -0.10 -0.00 0.46 -0.75 4.34 3.94 2kcvA20 ALA 13 HB3 -0.94 0.08 0.17 -0.04 1.41 0.68 2kcvA20 GLN 14 H -0.32 0.49 -0.15 -0.55 8.47 7.94 2kcvA20 GLN 14 HA 0.03 0.02 0.47 -0.75 4.36 4.12 2kcvA20 GLN 14 HB2 -0.23 0.18 0.12 -0.04 2.15 2.18 2kcvA20 GLN 14 HB3 -0.09 -0.04 0.04 -0.04 2.02 1.89 2kcvA20 GLN 14 HG2 -0.16 -0.05 0.02 -0.04 2.40 2.17 2kcvA20 GLN 14 HG3 -0.56 0.31 0.07 -0.04 2.39 2.17 2kcvA20 GLN 14 HE21 -1.17 -0.00 -0.04 -0.04 6.97 5.72 2kcvA20 GLN 14 HE22 -0.45 -0.03 -0.04 -0.04 7.69 7.13 2kcvA20 GLU 15 H -0.25 0.41 -0.34 -0.55 8.60 7.87 2kcvA20 GLU 15 HA -0.17 0.03 0.47 -0.75 4.29 3.86 2kcvA20 GLU 15 HB2 -0.45 0.17 0.17 -0.04 2.09 1.93 2kcvA20 GLU 15 HB3 -0.52 -0.04 0.02 -0.04 1.99 1.41 2kcvA20 GLU 15 HG2 -0.16 -0.06 0.01 -0.04 2.34 2.10 2kcvA20 GLU 15 HG3 -0.21 0.30 0.08 -0.04 2.34 2.47 2kcvA20 HIS 16 H -0.33 0.48 -0.22 -0.55 8.41 7.80 2kcvA20 HIS 16 HA -0.12 0.02 0.44 -0.75 4.63 4.21 2kcvA20 HIS 16 HB2 -0.17 0.14 0.17 -0.04 3.26 3.36 2kcvA20 HIS 16 HB3 -0.09 0.11 0.04 -0.04 3.20 3.22 2kcvA20 HIS 16 HD2 -0.21 -0.04 -0.29 -0.04 6.97 6.39 2kcvA20 HIS 16 HE1 -0.09 -0.01 -0.03 -0.04 7.75 7.57 2kcvA20 LEU 17 H 0.01 0.51 -0.25 -0.55 8.37 8.09 2kcvA20 LEU 17 HA 0.06 -0.05 0.17 -0.75 4.35 3.77 2kcvA20 LEU 17 HB2 0.07 0.18 0.16 -0.04 1.64 2.01 2kcvA20 LEU 17 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.64 2kcvA20 LEU 17 HG 0.15 0.17 0.01 -0.04 1.64 1.93 2kcvA20 LEU 17 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.11 2kcvA20 LEU 17 HD23 0.11 -0.03 -0.02 -0.04 0.89 0.91 2kcvA20 LYS 18 H 0.04 0.43 -0.21 -0.55 8.42 8.13 2kcvA20 LYS 18 HA 0.06 0.07 0.46 -0.75 4.32 4.16 2kcvA20 LYS 18 HB2 0.08 -0.02 0.08 -0.04 1.87 1.96 2kcvA20 LYS 18 HB3 0.05 -0.02 0.08 -0.04 1.79 1.86 2kcvA20 LYS 18 HG2 0.02 0.16 0.21 -0.04 1.46 1.81 2kcvA20 LYS 18 HG3 0.24 0.05 -0.03 -0.04 1.46 1.68 2kcvA20 LYS 18 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.62 2kcvA20 LYS 18 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 2kcvA20 LYS 18 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.93 2kcvA20 LYS 18 HE3 0.11 0.01 -0.03 -0.04 2.99 3.04 2kcvA20 HIS 19 H 0.17 0.34 -0.38 -0.55 8.41 7.99 2kcvA20 HIS 19 HA 0.00 0.11 0.69 -0.75 4.63 4.69 2kcvA20 HIS 19 HB2 0.02 0.04 0.16 -0.04 3.26 3.44 2kcvA20 HIS 19 HB3 0.02 -0.07 0.19 -0.04 3.20 3.29 2kcvA20 HIS 19 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.88 2kcvA20 HIS 19 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.61 2kcvA20 ASP 20 H 0.09 0.29 -0.67 -0.55 8.40 7.56 2kcvA20 ASP 20 HA 0.04 0.09 0.30 -0.75 4.63 4.30 2kcvA20 ASP 20 HB2 0.02 0.02 -0.15 -0.04 2.71 2.56 2kcvA20 ASP 20 HB3 0.03 0.20 -0.01 -0.04 2.70 2.88 2kcvA20 ASN 21 H 0.10 0.38 -0.65 -0.55 8.53 7.82 2kcvA20 ASN 21 HA 0.01 0.07 0.53 -0.75 4.76 4.61 2kcvA20 ASN 21 HB2 0.15 0.02 0.15 -0.04 2.88 3.16 2kcvA20 ASN 21 HB3 -0.07 -0.15 0.15 -0.04 2.79 2.68 2kcvA20 ASN 21 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 2kcvA20 ASN 21 HD22 0.05 0.04 -0.01 -0.04 7.74 7.78 2kcvA20 ALA 22 H 0.02 0.61 -0.32 -0.55 8.40 8.16 2kcvA20 ALA 22 HA 0.03 0.06 0.20 -0.75 4.34 3.87 2kcvA20 ALA 22 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2kcvA20 SER 23 H -0.02 0.18 -0.12 -0.55 8.46 7.96 2kcvA20 SER 23 HA -0.02 0.10 0.43 -0.75 4.49 4.25 2kcvA20 SER 23 HB2 -0.03 0.04 -0.00 -0.04 3.95 3.92 2kcvA20 SER 23 HB3 -0.01 0.07 0.09 -0.04 3.93 4.03 2kcvA20 ARG 24 H -0.11 0.16 -0.28 -0.55 8.46 7.68 2kcvA20 ARG 24 HA -0.19 0.06 0.41 -0.75 4.34 3.87 2kcvA20 ARG 24 HB2 -0.45 0.16 0.11 -0.04 1.90 1.68 2kcvA20 ARG 24 HB3 -0.70 0.02 0.00 -0.04 1.80 1.08 2kcvA20 ARG 24 HG2 -0.15 -0.08 0.02 -0.04 1.67 1.42 2kcvA20 ARG 24 HG3 -0.24 0.05 0.02 -0.04 1.67 1.47 2kcvA20 ARG 24 HD2 -0.20 0.02 0.01 -0.04 3.22 3.00 2kcvA20 ARG 24 HD3 -0.14 -0.03 -0.04 -0.04 3.22 2.97 2kcvA20 ALA 25 H -0.13 0.48 -0.18 -0.55 8.40 8.03 2kcvA20 ALA 25 HA -0.28 0.00 0.49 -0.75 4.34 3.80 2kcvA20 ALA 25 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 2kcvA20 LEU 26 H -0.06 0.33 -0.40 -0.55 8.37 7.70 2kcvA20 LEU 26 HA 0.08 0.00 0.29 -0.75 4.35 3.97 2kcvA20 LEU 26 HB2 -0.01 0.13 0.14 -0.04 1.64 1.86 2kcvA20 LEU 26 HB3 -0.02 0.16 0.23 -0.04 1.64 1.97 2kcvA20 LEU 26 HG 0.01 -0.03 -0.15 -0.04 1.64 1.43 2kcvA20 LEU 26 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.66 2kcvA20 LEU 26 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.89 2kcvA20 ALA 27 H -0.07 0.49 -0.06 -0.55 8.40 8.21 2kcvA20 ALA 27 HA -0.02 0.01 0.34 -0.75 4.34 3.91 2kcvA20 ALA 27 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 2kcvA20 LEU 28 H -0.17 0.39 -0.33 -0.55 8.37 7.73 2kcvA20 LEU 28 HA -0.11 0.03 0.44 -0.75 4.35 3.95 2kcvA20 LEU 28 HB2 -0.37 0.10 0.17 -0.04 1.64 1.50 2kcvA20 LEU 28 HB3 -0.25 0.00 -0.04 -0.04 1.64 1.31 2kcvA20 LEU 28 HG -0.16 0.13 0.05 -0.04 1.64 1.62 2kcvA20 LEU 28 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 2kcvA20 LEU 28 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 2kcvA20 PHE 29 H -0.18 0.59 -0.08 -0.55 8.34 8.11 2kcvA20 PHE 29 HA -0.06 0.00 0.46 -0.75 4.62 4.27 2kcvA20 PHE 29 HB2 -0.11 0.14 0.17 -0.04 3.15 3.31 2kcvA20 PHE 29 HB3 -0.08 -0.07 -0.00 -0.04 3.06 2.86 2kcvA20 PHE 29 HD2 0.00 -0.04 -0.09 -0.04 7.28 7.11 2kcvA20 PHE 29 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.15 2kcvA20 PHE 29 HZ -0.14 -0.03 -0.16 -0.04 7.32 6.96 2kcvA20 GLU 30 H 0.06 0.68 -0.01 -0.55 8.60 8.78 2kcvA20 GLU 30 HA 0.04 0.01 0.40 -0.75 4.29 3.98 2kcvA20 GLU 30 HB2 0.02 0.11 0.08 -0.04 2.09 2.26 2kcvA20 GLU 30 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 2kcvA20 GLU 30 HG2 0.12 -0.05 0.00 -0.04 2.34 2.36 2kcvA20 GLU 30 HG3 0.02 0.22 0.06 -0.04 2.34 2.60 2kcvA20 GLU 31 H -0.02 0.31 -0.52 -0.55 8.60 7.83 2kcvA20 GLU 31 HA -0.01 0.02 0.48 -0.75 4.29 4.03 2kcvA20 GLU 31 HB2 -0.03 0.10 0.11 -0.04 2.09 2.22 2kcvA20 GLU 31 HB3 -0.05 0.14 0.15 -0.04 1.99 2.19 2kcvA20 GLU 31 HG2 -0.04 -0.00 -0.13 -0.04 2.34 2.13 2kcvA20 GLU 31 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.26 2kcvA20 LEU 32 H -0.04 0.43 -0.14 -0.55 8.37 8.07 2kcvA20 LEU 32 HA -0.11 0.00 0.48 -0.75 4.35 3.98 2kcvA20 LEU 32 HB2 -0.03 0.19 0.24 -0.04 1.64 1.99 2kcvA20 LEU 32 HB3 -0.21 -0.09 0.05 -0.04 1.64 1.35 2kcvA20 LEU 32 HG -0.10 0.27 0.06 -0.04 1.64 1.82 2kcvA20 LEU 32 HD13 0.09 -0.06 -0.04 -0.04 0.93 0.88 2kcvA20 LEU 32 HD23 -0.38 -0.01 0.06 -0.04 0.89 0.53 2kcvA20 VAL 33 H -0.06 0.36 -0.29 -0.55 8.24 7.70 2kcvA20 VAL 33 HA -0.10 0.13 0.31 -0.75 4.13 3.73 2kcvA20 VAL 33 HB -0.01 0.13 0.11 -0.04 2.12 2.31 2kcvA20 VAL 33 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.92 2kcvA20 VAL 33 HG23 -0.37 0.04 -0.02 -0.04 0.95 0.56 2kcvA20 GLU 34 H 0.00 0.40 -0.13 -0.55 8.60 8.33 2kcvA20 GLU 34 HA 0.04 0.01 0.18 -0.75 4.29 3.76 2kcvA20 GLU 34 HB2 0.02 -0.05 0.04 -0.04 2.09 2.07 2kcvA20 GLU 34 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 2kcvA20 GLU 34 HG2 -0.00 0.08 0.21 -0.04 2.34 2.59 2kcvA20 GLU 34 HG3 0.00 0.01 -0.11 -0.04 2.34 2.21 2kcvA20 THR 35 H -0.00 0.36 -0.35 -0.55 8.28 7.74 2kcvA20 THR 35 HA 0.01 0.06 0.61 -0.75 4.39 4.32 2kcvA20 THR 35 HB 0.00 -0.08 0.04 -0.04 4.32 4.24 2kcvA20 THR 35 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 2kcvA20 ASP 36 H 0.02 0.41 -0.25 -0.55 8.40 8.03 2kcvA20 ASP 36 HA 0.06 0.14 0.89 -0.75 4.63 4.96 2kcvA20 ASP 36 HB2 0.03 -0.00 -0.07 -0.04 2.71 2.63 2kcvA20 ASP 36 HB3 0.05 0.07 0.25 -0.04 2.70 3.03 2kcvA20 PRO 37 HA 0.26 0.14 0.49 -0.51 4.44 4.82 2kcvA20 PRO 37 HB2 0.10 -0.03 -0.01 -0.04 2.28 2.31 2kcvA20 PRO 37 HB3 0.14 0.02 0.08 -0.04 2.02 2.23 2kcvA20 PRO 37 HG2 0.06 -0.01 0.04 -0.04 2.03 2.08 2kcvA20 PRO 37 HG3 0.08 0.15 -0.02 -0.04 2.03 2.20 2kcvA20 PRO 37 HD2 0.07 -0.00 0.19 -0.04 3.68 3.90 2kcvA20 PRO 37 HD3 0.06 0.31 0.00 -0.04 3.65 3.99 2kcvA20 ASP 38 H 0.13 0.08 -0.37 -0.55 8.40 7.70 2kcvA20 ASP 38 HA 0.10 0.11 0.33 -0.75 4.63 4.42 2kcvA20 ASP 38 HB2 0.08 -0.02 -0.03 -0.04 2.71 2.71 2kcvA20 ASP 38 HB3 0.05 0.01 0.05 -0.04 2.70 2.77 2kcvA20 TYR 39 H 0.22 0.21 -0.33 -0.55 8.29 7.85 2kcvA20 TYR 39 HA 0.01 -0.01 0.44 -0.75 4.56 4.24 2kcvA20 TYR 39 HB2 -0.01 0.09 0.10 -0.04 3.06 3.20 2kcvA20 TYR 39 HB3 -0.07 0.07 0.11 -0.04 2.98 3.04 2kcvA20 TYR 39 HD2 -0.12 -0.11 -0.07 -0.04 7.15 6.80 2kcvA20 TYR 39 HE2 -0.69 -0.02 -0.09 -0.04 6.85 6.00 2kcvA20 VAL 40 H -0.07 0.28 0.30 -0.55 8.24 8.19 2kcvA20 VAL 40 HA 0.36 0.15 0.24 -0.75 4.13 4.12 2kcvA20 VAL 40 HB -0.02 -0.08 0.13 -0.04 2.12 2.11 2kcvA20 VAL 40 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 2kcvA20 VAL 40 HG23 0.02 0.07 -0.01 -0.04 0.95 0.98 2kcvA20 GLY 41 H -0.20 0.12 -0.10 -0.55 8.43 7.71 2kcvA20 GLY 41 HA2 0.13 0.05 0.25 -0.51 4.01 3.93 2kcvA20 GLY 41 HA3 -0.14 0.07 0.24 -0.51 4.01 3.67 2kcvA20 THR 42 H 0.19 0.17 -0.50 -0.55 8.28 7.59 2kcvA20 THR 42 HA 0.24 0.04 0.46 -0.75 4.39 4.38 2kcvA20 THR 42 HB -0.17 0.25 0.05 -0.04 4.32 4.41 2kcvA20 THR 42 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 2kcvA20 TYR 43 H 0.14 0.37 -0.15 -0.55 8.29 8.10 2kcvA20 TYR 43 HA 0.05 0.02 0.12 -0.75 4.56 3.99 2kcvA20 TYR 43 HB2 0.14 0.09 0.15 -0.04 3.06 3.40 2kcvA20 TYR 43 HB3 0.12 0.12 0.01 -0.04 2.98 3.19 2kcvA20 TYR 43 HD2 0.07 -0.03 0.05 -0.04 7.15 7.20 2kcvA20 TYR 43 HE2 0.07 0.06 -0.16 -0.04 6.85 6.77 2kcvA20 TYR 44 H 0.40 0.29 -0.18 -0.55 8.29 8.25 2kcvA20 TYR 44 HA 0.39 0.07 0.50 -0.75 4.56 4.76 2kcvA20 TYR 44 HB2 0.16 0.02 0.06 -0.04 3.06 3.25 2kcvA20 TYR 44 HB3 0.22 0.06 0.10 -0.04 2.98 3.32 2kcvA20 TYR 44 HD2 -0.21 -0.00 -0.13 -0.04 7.15 6.77 2kcvA20 TYR 44 HE2 -0.15 0.09 -0.10 -0.04 6.85 6.65 2kcvA20 HIS 45 H 0.36 0.39 -0.07 -0.55 8.41 8.54 2kcvA20 HIS 45 HA -0.12 0.01 0.22 -0.75 4.63 3.98 2kcvA20 HIS 45 HB2 -0.41 0.12 0.14 -0.04 3.26 3.07 2kcvA20 HIS 45 HB3 -0.46 -0.02 0.03 -0.04 3.20 2.71 2kcvA20 HIS 45 HD2 0.03 0.00 0.00 -0.04 6.97 6.95 2kcvA20 HIS 45 HE1 0.19 -0.03 -0.00 -0.04 7.75 7.86 2kcvA20 LEU 46 H -0.28 0.63 -0.23 -0.55 8.37 7.95 2kcvA20 LEU 46 HA -0.46 0.05 0.49 -0.75 4.35 3.67 2kcvA20 LEU 46 HB2 -0.25 -0.02 -0.03 -0.04 1.64 1.30 2kcvA20 LEU 46 HB3 -0.17 0.07 -0.06 -0.04 1.64 1.44 2kcvA20 LEU 46 HG -0.30 -0.00 -0.25 -0.04 1.64 1.05 2kcvA20 LEU 46 HD13 -0.34 -0.02 0.01 -0.04 0.93 0.54 2kcvA20 LEU 46 HD23 0.01 0.01 -0.24 -0.04 0.89 0.62 2kcvA20 GLY 47 H -0.19 0.47 -0.20 -0.55 8.43 7.96 2kcvA20 GLY 47 HA2 -0.10 -0.00 0.52 -0.51 4.01 3.92 2kcvA20 GLY 47 HA3 -0.75 0.17 0.38 -0.51 4.01 3.29 2kcvA20 LYS 48 H -0.17 0.60 -0.07 -0.55 8.42 8.22 2kcvA20 LYS 48 HA -0.04 0.04 0.36 -0.75 4.32 3.92 2kcvA20 LYS 48 HB2 -0.19 0.10 0.06 -0.04 1.87 1.80 2kcvA20 LYS 48 HB3 -0.13 -0.01 -0.03 -0.04 1.79 1.58 2kcvA20 LYS 48 HG2 -0.54 0.26 -0.10 -0.04 1.46 1.05 2kcvA20 LYS 48 HG3 -0.45 -0.05 -0.11 -0.04 1.46 0.81 2kcvA20 LYS 48 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.42 2kcvA20 LYS 48 HD3 -0.74 -0.02 -0.05 -0.04 1.68 0.82 2kcvA20 LYS 48 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 2kcvA20 LYS 48 HE3 -0.13 -0.01 -0.04 -0.04 2.99 2.78 2kcvA20 LEU 49 H -0.17 0.33 -0.44 -0.55 8.37 7.55 2kcvA20 LEU 49 HA -0.03 0.05 0.47 -0.75 4.35 4.08 2kcvA20 LEU 49 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 2kcvA20 LEU 49 HB3 -0.21 0.13 0.16 -0.04 1.64 1.67 2kcvA20 LEU 49 HG -0.08 -0.02 -0.16 -0.04 1.64 1.35 2kcvA20 LEU 49 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 2kcvA20 LEU 49 HD23 0.13 0.04 -0.05 -0.04 0.89 0.97 2kcvA20 TYR 50 H -0.17 0.48 -0.19 -0.55 8.29 7.86 2kcvA20 TYR 50 HA -0.03 -0.00 0.45 -0.75 4.56 4.23 2kcvA20 TYR 50 HB2 -0.13 0.13 0.19 -0.04 3.06 3.22 2kcvA20 TYR 50 HB3 -0.06 0.18 0.04 -0.04 2.98 3.10 2kcvA20 TYR 50 HD2 -0.08 -0.04 -0.10 -0.04 7.15 6.89 2kcvA20 TYR 50 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.69 2kcvA20 GLU 51 H 0.05 0.52 -0.31 -0.55 8.60 8.31 2kcvA20 GLU 51 HA 0.03 -0.05 0.19 -0.75 4.29 3.71 2kcvA20 GLU 51 HB2 0.01 0.24 0.11 -0.04 2.09 2.41 2kcvA20 GLU 51 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 2kcvA20 GLU 51 HG2 0.06 -0.07 0.00 -0.04 2.34 2.29 2kcvA20 GLU 51 HG3 0.05 0.31 0.05 -0.04 2.34 2.71 2kcvA20 ARG 52 H 0.02 0.30 -0.38 -0.55 8.46 7.84 2kcvA20 ARG 52 HA 0.01 0.05 0.43 -0.75 4.34 4.07 2kcvA20 ARG 52 HB2 0.02 0.15 0.12 -0.04 1.90 2.15 2kcvA20 ARG 52 HB3 0.01 -0.05 0.07 -0.04 1.80 1.80 2kcvA20 ARG 52 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 2kcvA20 ARG 52 HG3 -0.01 0.33 0.21 -0.04 1.67 2.17 2kcvA20 ARG 52 HD2 0.01 -0.03 0.05 -0.04 3.22 3.20 2kcvA20 ARG 52 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 2kcvA20 LEU 53 H 0.05 0.34 -0.31 -0.55 8.37 7.90 2kcvA20 LEU 53 HA 0.03 0.10 0.47 -0.75 4.35 4.19 2kcvA20 LEU 53 HB2 0.11 0.01 0.14 -0.04 1.64 1.86 2kcvA20 LEU 53 HB3 0.06 -0.05 0.16 -0.04 1.64 1.78 2kcvA20 LEU 53 HG 0.04 0.34 0.05 -0.04 1.64 2.03 2kcvA20 LEU 53 HD13 0.09 -0.04 -0.07 -0.04 0.93 0.87 2kcvA20 LEU 53 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.79 2kcvA20 ASP 54 H 0.03 0.36 -0.73 -0.55 8.40 7.51 2kcvA20 ASP 54 HA 0.02 0.09 0.26 -0.75 4.63 4.24 2kcvA20 ASP 54 HB2 0.02 0.16 0.01 -0.04 2.71 2.86 2kcvA20 ASP 54 HB3 0.01 -0.09 0.23 -0.04 2.70 2.81 2kcvA20 ARG 55 H 0.05 0.46 -0.52 -0.55 8.46 7.89 2kcvA20 ARG 55 HA -0.03 0.09 0.56 -0.75 4.34 4.21 2kcvA20 ARG 55 HB2 0.11 0.02 0.17 -0.04 1.90 2.16 2kcvA20 ARG 55 HB3 -0.18 -0.14 0.13 -0.04 1.80 1.58 2kcvA20 ARG 55 HG2 0.06 0.19 -0.06 -0.04 1.67 1.83 2kcvA20 ARG 55 HG3 0.08 -0.04 0.02 -0.04 1.67 1.69 2kcvA20 ARG 55 HD2 -0.00 0.06 -0.17 -0.04 3.22 3.07 2kcvA20 ARG 55 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 2kcvA20 THR 56 H -0.01 0.59 -0.36 -0.55 8.28 7.95 2kcvA20 THR 56 HA 0.00 0.07 0.21 -0.75 4.39 3.92 2kcvA20 THR 56 HB -0.01 0.00 0.08 -0.04 4.32 4.35 2kcvA20 THR 56 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.11 2kcvA20 ASP 57 H -0.03 0.16 -0.12 -0.55 8.40 7.87 2kcvA20 ASP 57 HA -0.00 0.11 0.33 -0.75 4.63 4.31 2kcvA20 ASP 57 HB2 -0.05 -0.02 0.04 -0.04 2.71 2.65 2kcvA20 ASP 57 HB3 -0.02 0.04 0.01 -0.04 2.70 2.69 2kcvA20 ASP 58 H -0.15 0.09 -0.33 -0.55 8.40 7.46 2kcvA20 ASP 58 HA -0.24 0.06 0.40 -0.75 4.63 4.10 2kcvA20 ASP 58 HB2 -0.67 0.21 0.09 -0.04 2.71 2.30 2kcvA20 ASP 58 HB3 -1.30 0.01 -0.00 -0.04 2.70 1.36 2kcvA20 ALA 59 H -0.13 0.44 -0.25 -0.55 8.40 7.91 2kcvA20 ALA 59 HA -0.14 -0.02 0.45 -0.75 4.34 3.87 2kcvA20 ALA 59 HB3 -0.04 0.05 0.08 -0.04 1.41 1.47 2kcvA20 ILE 60 H -0.03 0.57 -0.11 -0.55 8.25 8.13 2kcvA20 ILE 60 HA 0.18 -0.00 0.34 -0.75 4.18 3.94 2kcvA20 ILE 60 HB 0.02 0.12 0.12 -0.04 1.89 2.11 2kcvA20 ILE 60 HG12 0.01 0.37 0.07 -0.04 1.49 1.91 2kcvA20 ILE 60 HG13 0.02 -0.03 -0.03 -0.04 1.21 1.13 2kcvA20 ILE 60 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 2kcvA20 ILE 60 HD13 0.07 -0.04 -0.02 -0.04 0.88 0.85 2kcvA20 ASP 61 H -0.04 0.40 -0.29 -0.55 8.40 7.92 2kcvA20 ASP 61 HA 0.01 0.02 0.43 -0.75 4.63 4.34 2kcvA20 ASP 61 HB2 -0.03 0.04 0.11 -0.04 2.71 2.79 2kcvA20 ASP 61 HB3 -0.06 0.14 0.16 -0.04 2.70 2.91 2kcvA20 THR 62 H -0.06 0.51 -0.13 -0.55 8.28 8.05 2kcvA20 THR 62 HA 0.15 0.02 0.42 -0.75 4.39 4.22 2kcvA20 THR 62 HB -0.19 0.09 0.16 -0.04 4.32 4.34 2kcvA20 THR 62 HG23 0.17 -0.05 -0.02 -0.04 1.22 1.28 2kcvA20 TYR 63 H -0.12 0.61 -0.07 -0.55 8.29 8.17 2kcvA20 TYR 63 HA 0.07 -0.02 0.48 -0.75 4.56 4.34 2kcvA20 TYR 63 HB2 0.02 0.10 0.13 -0.04 3.06 3.27 2kcvA20 TYR 63 HB3 0.03 0.13 0.07 -0.04 2.98 3.18 2kcvA20 TYR 63 HD2 0.04 -0.07 -0.14 -0.04 7.15 6.93 2kcvA20 TYR 63 HE2 -0.17 0.04 -0.04 -0.04 6.85 6.63 2kcvA20 ALA 64 H 0.10 0.52 -0.17 -0.55 8.40 8.31 2kcvA20 ALA 64 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 2kcvA20 ALA 64 HB3 0.03 0.06 0.13 -0.04 1.41 1.59 2kcvA20 GLN 65 H -0.01 0.52 -0.19 -0.55 8.47 8.24 2kcvA20 GLN 65 HA -0.12 0.03 0.48 -0.75 4.36 3.99 2kcvA20 GLN 65 HB2 -0.06 0.14 0.19 -0.04 2.15 2.38 2kcvA20 GLN 65 HB3 -0.27 -0.01 0.01 -0.04 2.02 1.70 2kcvA20 GLN 65 HG2 0.01 0.05 0.08 -0.04 2.40 2.49 2kcvA20 GLN 65 HG3 0.10 -0.03 -0.00 -0.04 2.39 2.41 2kcvA20 GLN 65 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.96 2kcvA20 GLN 65 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.68 2kcvA20 GLY 66 H -0.19 0.51 -0.21 -0.55 8.43 7.99 2kcvA20 GLY 66 HA2 -0.56 0.03 0.41 -0.51 4.01 3.38 2kcvA20 GLY 66 HA3 -0.04 0.05 0.31 -0.51 4.01 3.82 2kcvA20 ILE 67 H -0.03 0.58 -0.24 -0.55 8.25 8.01 2kcvA20 ILE 67 HA -0.00 -0.05 0.36 -0.75 4.18 3.73 2kcvA20 ILE 67 HB -0.01 0.24 0.18 -0.04 1.89 2.25 2kcvA20 ILE 67 HG12 0.02 -0.06 -0.01 -0.04 1.49 1.40 2kcvA20 ILE 67 HG13 0.05 0.25 -0.03 -0.04 1.21 1.43 2kcvA20 ILE 67 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2kcvA20 ILE 67 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 2kcvA20 GLU 68 H -0.07 0.40 -0.29 -0.55 8.60 8.09 2kcvA20 GLU 68 HA -0.03 0.02 0.34 -0.75 4.29 3.87 2kcvA20 GLU 68 HB2 -0.08 0.18 0.15 -0.04 2.09 2.30 2kcvA20 GLU 68 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.92 2kcvA20 GLU 68 HG2 -0.03 -0.07 0.06 -0.04 2.34 2.26 2kcvA20 GLU 68 HG3 -0.05 0.32 0.20 -0.04 2.34 2.76 2kcvA20 VAL 69 H -0.11 0.38 -0.18 -0.55 8.24 7.78 2kcvA20 VAL 69 HA -0.02 0.05 0.59 -0.75 4.13 3.99 2kcvA20 VAL 69 HB 0.03 -0.05 0.14 -0.04 2.12 2.19 2kcvA20 VAL 69 HG13 -0.01 0.10 -0.02 -0.04 0.97 1.00 2kcvA20 VAL 69 HG23 -0.09 0.05 -0.01 -0.04 0.95 0.86 2kcvA20 ALA 70 H -0.03 0.40 -0.27 -0.55 8.40 7.95 2kcvA20 ALA 70 HA -0.00 -0.07 0.54 -0.75 4.34 4.06 2kcvA20 ALA 70 HB3 0.00 -0.01 -0.11 -0.04 1.41 1.25 2kcvA20 ARG 71 H -0.01 0.53 -0.05 -0.55 8.46 8.38 2kcvA20 ARG 71 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 2kcvA20 ARG 71 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 2kcvA20 ARG 71 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 2kcvA20 ARG 71 HG2 -0.01 0.21 0.17 -0.04 1.67 2.00 2kcvA20 ARG 71 HG3 -0.01 0.02 -0.09 -0.04 1.67 1.55 2kcvA20 ARG 71 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2kcvA20 ARG 71 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.10 2kcvA20 GLU 72 H -0.01 0.10 -0.35 -0.55 8.60 7.79 2kcvA20 GLU 72 HA -0.01 0.12 0.64 -0.75 4.29 4.29 2kcvA20 GLU 72 HB2 -0.01 0.04 0.21 -0.04 2.09 2.29 2kcvA20 GLU 72 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2kcvA20 GLU 72 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.25 2kcvA20 GLU 72 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 2kcvA20 GLU 73 H -0.01 0.20 0.06 -0.55 8.60 8.31 2kcvA20 GLU 73 HA -0.00 0.05 0.44 -0.75 4.29 4.02 2kcvA20 GLU 73 HB2 0.01 0.15 0.24 -0.04 2.09 2.45 2kcvA20 GLU 73 HB3 0.00 -0.09 0.13 -0.04 1.99 1.99 2kcvA20 GLU 73 HG2 0.01 -0.03 0.19 -0.04 2.34 2.47 2kcvA20 GLU 73 HG3 0.02 -0.06 0.10 -0.04 2.34 2.36 2kcvA20 GLY 74 H -0.01 0.29 0.18 -0.55 8.43 8.34 2kcvA20 GLY 74 HA2 -0.03 0.04 0.67 -0.51 4.01 4.18 2kcvA20 GLY 74 HA3 -0.02 -0.14 0.47 -0.51 4.01 3.81 2kcvA20 THR 75 H -0.02 -0.06 0.20 -0.55 8.28 7.84 2kcvA20 THR 75 HA -0.02 0.35 0.83 -0.75 4.39 4.80 2kcvA20 THR 75 HB -0.02 -0.09 0.21 -0.04 4.32 4.38 2kcvA20 THR 75 HG23 -0.02 0.05 0.00 -0.04 1.22 1.21 2kcvA20 GLN 76 H -0.01 0.23 0.16 -0.55 8.47 8.30 2kcvA20 GLN 76 HA -0.01 0.14 0.39 -0.75 4.36 4.12 2kcvA20 GLN 76 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 2kcvA20 GLN 76 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.06 2kcvA20 GLN 76 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.39 2kcvA20 GLN 76 HG3 -0.01 -0.03 -0.16 -0.04 2.39 2.14 2kcvA20 GLN 76 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 2kcvA20 GLN 76 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.67 2kcvA20 LYS 77 H -0.02 0.09 -0.23 -0.55 8.42 7.70 2kcvA20 LYS 77 HA -0.03 0.12 0.41 -0.75 4.32 4.07 2kcvA20 LYS 77 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 2kcvA20 LYS 77 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.74 2kcvA20 LYS 77 HG2 -0.06 -0.00 -0.23 -0.04 1.46 1.12 2kcvA20 LYS 77 HG3 -0.04 0.03 0.01 -0.04 1.46 1.41 2kcvA20 LYS 77 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2kcvA20 LYS 77 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.59 2kcvA20 LYS 77 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 2kcvA20 LYS 77 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 2kcvA20 ASP 78 H -0.03 0.15 -0.23 -0.55 8.40 7.75 2kcvA20 ASP 78 HA -0.06 0.04 0.24 -0.75 4.63 4.09 2kcvA20 ASP 78 HB2 -0.01 0.25 0.14 -0.04 2.71 3.05 2kcvA20 ASP 78 HB3 0.00 0.01 0.00 -0.04 2.70 2.68 2kcvA20 LEU 79 H -0.01 0.40 -0.26 -0.55 8.37 7.95 2kcvA20 LEU 79 HA 0.00 0.02 0.34 -0.75 4.35 3.96 2kcvA20 LEU 79 HB2 -0.01 0.07 -0.17 -0.04 1.64 1.49 2kcvA20 LEU 79 HB3 -0.01 0.10 0.08 -0.04 1.64 1.77 2kcvA20 LEU 79 HG -0.01 -0.01 -0.18 -0.04 1.64 1.40 2kcvA20 LEU 79 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.94 2kcvA20 LEU 79 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2kcvA20 SER 80 H -0.02 0.53 -0.20 -0.55 8.46 8.23 2kcvA20 SER 80 HA -0.01 0.02 0.33 -0.75 4.49 4.07 2kcvA20 SER 80 HB2 -0.02 0.05 0.12 -0.04 3.95 4.07 2kcvA20 SER 80 HB3 -0.03 0.09 0.16 -0.04 3.93 4.11 2kcvA20 GLU 81 H -0.04 0.47 -0.21 -0.55 8.60 8.27 2kcvA20 GLU 81 HA -0.02 0.04 0.37 -0.75 4.29 3.92 2kcvA20 GLU 81 HB2 -0.14 0.11 0.14 -0.04 2.09 2.15 2kcvA20 GLU 81 HB3 -0.38 -0.04 -0.01 -0.04 1.99 1.52 2kcvA20 GLU 81 HG2 -0.10 0.26 0.05 -0.04 2.34 2.50 2kcvA20 GLU 81 HG3 -0.23 -0.09 -0.08 -0.04 2.34 1.90 2kcvA20 LEU 82 H 0.03 0.53 -0.11 -0.55 8.37 8.27 2kcvA20 LEU 82 HA -0.01 0.01 0.39 -0.75 4.35 3.98 2kcvA20 LEU 82 HB2 0.06 0.12 0.10 -0.04 1.64 1.87 2kcvA20 LEU 82 HB3 0.14 0.07 0.04 -0.04 1.64 1.85 2kcvA20 LEU 82 HG 0.19 -0.02 0.02 -0.04 1.64 1.79 2kcvA20 LEU 82 HD13 0.10 -0.03 -0.22 -0.04 0.93 0.73 2kcvA20 LEU 82 HD23 0.44 -0.03 -0.07 -0.04 0.89 1.19 2kcvA20 GLN 83 H -0.01 0.51 -0.13 -0.55 8.47 8.30 2kcvA20 GLN 83 HA -0.01 0.04 0.49 -0.75 4.36 4.12 2kcvA20 GLN 83 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 2kcvA20 GLN 83 HB3 -0.01 -0.03 0.00 -0.04 2.02 1.94 2kcvA20 GLN 83 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 2kcvA20 GLN 83 HG3 0.00 0.15 0.08 -0.04 2.39 2.58 2kcvA20 GLN 83 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 2kcvA20 GLN 83 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2kcvA20 ASP 84 H -0.04 0.46 -0.20 -0.55 8.40 8.08 2kcvA20 ASP 84 HA -0.03 0.03 0.40 -0.75 4.63 4.26 2kcvA20 ASP 84 HB2 -0.02 0.07 0.13 -0.04 2.71 2.85 2kcvA20 ASP 84 HB3 -0.02 0.07 0.15 -0.04 2.70 2.87 2kcvA20 ALA 85 H -0.16 0.46 -0.18 -0.55 8.40 7.97 2kcvA20 ALA 85 HA -0.19 0.04 0.36 -0.75 4.34 3.79 2kcvA20 ALA 85 HB3 -0.74 0.02 0.08 -0.04 1.41 0.73 2kcvA20 LYS 86 H -0.31 0.43 -0.19 -0.55 8.42 7.79 2kcvA20 LYS 86 HA 0.12 0.03 0.47 -0.75 4.32 4.18 2kcvA20 LYS 86 HB2 0.12 -0.05 0.07 -0.04 1.87 1.96 2kcvA20 LYS 86 HB3 0.24 0.00 0.11 -0.04 1.79 2.10 2kcvA20 LYS 86 HG2 -0.03 0.17 0.22 -0.04 1.46 1.79 2kcvA20 LYS 86 HG3 0.01 0.02 -0.00 -0.04 1.46 1.44 2kcvA20 LYS 86 HD2 0.09 -0.03 -0.09 -0.04 1.69 1.62 2kcvA20 LYS 86 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 2kcvA20 LYS 86 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.94 2kcvA20 LYS 86 HE3 0.08 -0.00 0.02 -0.04 2.99 3.05 2kcvA20 LEU 87 H -0.05 0.40 -0.22 -0.55 8.37 7.96 2kcvA20 LEU 87 HA -0.01 0.04 0.39 -0.75 4.35 4.02 2kcvA20 LEU 87 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.62 2kcvA20 LEU 87 HB3 -0.01 0.02 0.10 -0.04 1.64 1.71 2kcvA20 LEU 87 HG -0.03 0.12 0.20 -0.04 1.64 1.89 2kcvA20 LEU 87 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2kcvA20 LEU 87 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 2kcvA20 LYS 88 H -0.05 0.42 -0.19 -0.55 8.42 8.05 2kcvA20 LYS 88 HA -0.02 0.09 0.63 -0.75 4.32 4.27 2kcvA20 LYS 88 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 2kcvA20 LYS 88 HB3 -0.03 0.00 0.08 -0.04 1.79 1.81 2kcvA20 LYS 88 HG2 -0.04 -0.07 -0.01 -0.04 1.46 1.30 2kcvA20 LYS 88 HG3 -0.07 0.15 0.20 -0.04 1.46 1.70 2kcvA20 LYS 88 HD2 -0.04 0.05 -0.24 -0.04 1.69 1.42 2kcvA20 LYS 88 HD3 -0.03 -0.05 -0.12 -0.04 1.68 1.44 2kcvA20 LYS 88 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 2kcvA20 LYS 88 HE3 -0.13 0.01 0.11 -0.04 2.99 2.94 2kcvA20 ALA 89 H -0.03 0.41 -0.21 -0.55 8.40 8.02 2kcvA20 ALA 89 HA -0.02 0.02 0.47 -0.75 4.34 4.06 2kcvA20 ALA 89 HB3 0.06 0.04 0.12 -0.04 1.41 1.58 2kcvA20 GLU 90 H -0.06 0.40 -0.34 -0.55 8.60 8.05 2kcvA20 GLU 90 HA -0.44 0.03 0.50 -0.75 4.29 3.62 2kcvA20 GLU 90 HB2 -0.04 0.30 0.06 -0.04 2.09 2.37 2kcvA20 GLU 90 HB3 -0.07 -0.08 0.03 -0.04 1.99 1.83 2kcvA20 GLU 90 HG2 -0.04 0.25 0.10 -0.04 2.34 2.61 2kcvA20 GLU 90 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 2kcvA20 GLY 91 H -0.06 0.39 -0.59 -0.55 8.43 7.64 2kcvA20 GLY 91 HA2 0.01 0.04 0.44 -0.51 4.01 3.99 2kcvA20 GLY 91 HA3 -0.02 0.04 0.24 -0.51 4.01 3.76 2kcvA20 LEU 92 H -0.06 0.35 -0.30 -0.55 8.37 7.81 2kcvA20 LEU 92 HA -0.03 0.03 0.46 -0.75 4.35 4.05 2kcvA20 LEU 92 HB2 -0.04 0.12 0.20 -0.04 1.64 1.89 2kcvA20 LEU 92 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.57 2kcvA20 LEU 92 HG -0.02 -0.00 0.12 -0.04 1.64 1.70 2kcvA20 LEU 92 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 2kcvA20 LEU 92 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 2kcvA20 GLU 93 H -0.05 0.31 -0.05 -0.55 8.60 8.27 2kcvA20 GLU 93 HA 0.09 0.11 0.43 -0.75 4.29 4.17 2kcvA20 GLU 93 HB2 0.07 -0.03 0.10 -0.04 2.09 2.19 2kcvA20 GLU 93 HB3 0.03 0.10 -0.02 -0.04 1.99 2.06 2kcvA20 GLU 93 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2kcvA20 GLU 93 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 2kcvA20 HIS 94 H 0.21 0.29 0.19 -0.55 8.41 8.55 2kcvA20 HIS 94 HA -0.17 0.01 0.28 -0.75 4.63 3.99 2kcvA20 HIS 94 HB2 0.05 0.33 -0.15 -0.04 3.26 3.45 2kcvA20 HIS 94 HB3 0.03 -0.14 0.06 -0.04 3.20 3.10 2kcvA20 HIS 94 HD2 0.03 -0.03 0.05 -0.04 6.97 6.98 2kcvA20 HIS 94 HE1 -0.02 -0.09 0.02 -0.04 7.75 7.62 2kcvA20 HIS 95 H -0.14 0.19 0.07 -0.55 8.41 7.98 2kcvA20 HIS 95 HA -0.04 0.11 0.62 -0.75 4.63 4.56 2kcvA20 HIS 95 HB2 0.05 0.02 0.21 -0.04 3.26 3.51 2kcvA20 HIS 95 HB3 0.04 0.01 0.07 -0.04 3.20 3.28 2kcvA20 HIS 95 HD2 -0.02 0.04 -0.04 -0.04 6.97 6.90 2kcvA20 HIS 95 HE1 -0.08 0.02 0.01 -0.04 7.75 7.65 2kcvA20 HIS 96 H -0.17 0.50 0.07 -0.55 8.41 8.27 2kcvA20 HIS 96 HA 0.14 0.11 0.47 -0.75 4.63 4.59 2kcvA20 HIS 96 HB2 0.04 0.02 0.06 -0.04 3.26 3.34 2kcvA20 HIS 96 HB3 0.08 0.07 -0.01 -0.04 3.20 3.29 2kcvA20 HIS 96 HD2 0.04 -0.01 -0.14 -0.04 6.97 6.82 2kcvA20 HIS 96 HE1 0.03 -0.02 0.08 -0.04 7.75 7.80 2kcvA20 HIS 97 H -0.15 0.03 -0.22 -0.55 8.41 7.52 2kcvA20 HIS 97 HA -0.09 0.23 0.75 -0.75 4.63 4.77 2kcvA20 HIS 97 HB2 -0.08 -0.01 0.03 -0.04 3.26 3.17 2kcvA20 HIS 97 HB3 -0.13 -0.05 0.10 -0.04 3.20 3.08 2kcvA20 HIS 97 HD2 -0.03 0.04 0.05 -0.04 6.97 6.99 2kcvA20 HIS 97 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2kcvA20 HIS 98 H -0.18 0.17 -0.62 -0.55 8.41 7.23 2kcvA20 HIS 98 HA -0.06 0.04 0.33 -0.75 4.63 4.20 2kcvA20 HIS 98 HB2 0.02 -0.18 0.15 -0.04 3.26 3.22 2kcvA20 HIS 98 HB3 0.06 0.15 0.11 -0.04 3.20 3.48 2kcvA20 HIS 98 HD2 0.06 -0.17 -0.25 -0.04 6.97 6.56 2kcvA20 HIS 98 HE1 0.08 -0.00 -0.01 -0.04 7.75 7.77 2kcvA20 HIS 99 H 0.24 0.07 0.04 -0.55 8.41 8.21 2kcvA20 HIS 99 HA -0.02 0.12 0.21 -0.75 4.63 4.18 2kcvA20 HIS 99 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.31 2kcvA20 HIS 99 HB3 0.05 0.00 0.07 -0.04 3.20 3.28 2kcvA20 HIS 99 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.92 2kcvA20 HIS 99 HE1 0.01 -0.00 0.01 -0.04 7.75 7.71