============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 2.997 -0.315 -0.701 -99.200 -91.000 TYR 9 0.840 9.147 2.795 -5.381 -99.200 -91.000 PHE 11 1.000 -1.833 1.336 -7.120 -99.200 -91.000 PHE 15 1.000 -1.587 6.695 -7.047 -99.200 -91.000 PHE 22 1.000 -4.032 10.196 -3.139 -99.200 -91.000 HIS 28 0.900 8.586 9.803 5.544 -99.200 -91.000 PHE 35 1.000 18.238 -2.093 1.631 -99.200 -91.000 HIS 42 0.900 2.265 -7.114 -1.475 -99.200 -91.000 TYR 48 0.840 5.319 -3.107 9.128 -99.200 -91.000 TYR 53 0.840 4.405 7.213 7.496 -99.200 -91.000 HIS 56 0.900 -7.311 10.738 9.091 -99.200 -91.000 TYR 69 0.840 -1.205 -3.846 -6.210 -99.200 -91.000 HIS 75 0.900 -12.635 -9.846 -11.969 -99.200 -91.000 HIS 76 0.900 -4.577 -10.231 -13.253 -99.200 -91.000 HIS 77 0.900 -5.838 -17.665 -8.858 -99.200 -91.000 HIS 78 0.900 -13.757 -15.909 -8.831 -99.200 -91.000 HIS 79 0.900 -10.709 -16.425 -17.608 -99.200 -91.000 HIS 80 0.900 -17.487 -18.647 -15.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA4 MET 1 HA 0.00 -0.09 0.22 -0.75 4.52 3.90 2kvsA4 MET 1 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 2kvsA4 MET 1 HB3 0.01 -0.04 0.03 -0.04 2.03 1.99 2kvsA4 MET 1 HG2 0.01 0.12 -0.29 -0.04 2.63 2.43 2kvsA4 MET 1 HG3 0.01 -0.02 0.00 -0.04 2.56 2.51 2kvsA4 MET 1 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2kvsA4 ALA 2 H 0.01 0.07 0.11 -0.55 8.40 8.04 2kvsA4 ALA 2 HA 0.01 0.11 0.77 -0.75 4.34 4.48 2kvsA4 ALA 2 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 2kvsA4 GLY 3 H 0.02 0.07 0.15 -0.55 8.43 8.13 2kvsA4 GLY 3 HA2 0.03 0.17 0.58 -0.51 4.01 4.28 2kvsA4 GLY 3 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 2kvsA4 ASP 4 H 0.04 0.10 0.11 -0.55 8.40 8.10 2kvsA4 ASP 4 HA 0.07 0.04 0.44 -0.75 4.63 4.43 2kvsA4 ASP 4 HB2 0.04 0.03 -0.02 -0.04 2.71 2.72 2kvsA4 ASP 4 HB3 0.07 0.25 0.08 -0.04 2.70 3.05 2kvsA4 PRO 5 HA 0.08 0.22 0.51 -0.51 4.44 4.74 2kvsA4 PRO 5 HB2 0.09 0.02 0.15 -0.04 2.28 2.49 2kvsA4 PRO 5 HB3 0.07 0.09 0.11 -0.04 2.02 2.25 2kvsA4 PRO 5 HG2 0.08 0.06 0.06 -0.04 2.03 2.19 2kvsA4 PRO 5 HG3 0.06 0.09 0.04 -0.04 2.03 2.17 2kvsA4 PRO 5 HD2 0.12 0.02 0.13 -0.04 3.68 3.91 2kvsA4 PRO 5 HD3 0.08 0.06 0.21 -0.04 3.65 3.96 2kvsA4 MET 6 H 0.12 0.34 -0.76 -0.55 8.47 7.61 2kvsA4 MET 6 HA 0.17 0.02 0.23 -0.75 4.52 4.18 2kvsA4 MET 6 HB2 0.14 0.26 0.01 -0.04 2.15 2.52 2kvsA4 MET 6 HB3 0.23 -0.09 0.15 -0.04 2.03 2.27 2kvsA4 MET 6 HG2 0.09 0.03 0.00 -0.04 2.63 2.72 2kvsA4 MET 6 HG3 0.10 0.03 -0.21 -0.04 2.56 2.43 2kvsA4 MET 6 HE3 0.19 -0.01 -0.03 -0.04 2.10 2.21 2kvsA4 THR 7 H 0.20 0.05 -0.25 -0.55 8.28 7.73 2kvsA4 THR 7 HA 0.17 0.16 0.16 -0.75 4.39 4.13 2kvsA4 THR 7 HB 0.24 0.06 -0.03 -0.04 4.32 4.56 2kvsA4 THR 7 HG23 0.19 0.01 0.00 -0.04 1.22 1.39 2kvsA4 PHE 8 H 0.30 0.07 -0.11 -0.55 8.34 8.05 2kvsA4 PHE 8 HA -0.31 0.09 0.36 -0.75 4.62 4.00 2kvsA4 PHE 8 HB2 -0.05 -0.00 0.07 -0.04 3.15 3.13 2kvsA4 PHE 8 HB3 0.09 -0.01 0.04 -0.04 3.06 3.14 2kvsA4 PHE 8 HD2 -0.07 0.01 -0.09 -0.04 7.28 7.09 2kvsA4 PHE 8 HE2 0.02 0.02 -0.07 -0.04 7.38 7.32 2kvsA4 PHE 8 HZ 0.05 0.01 -0.05 -0.04 7.32 7.28 2kvsA4 TYR 9 H 0.33 0.07 -0.24 -0.55 8.29 7.89 2kvsA4 TYR 9 HA -0.10 0.03 0.33 -0.75 4.56 4.06 2kvsA4 TYR 9 HB2 0.11 -0.01 0.04 -0.04 3.06 3.16 2kvsA4 TYR 9 HB3 0.07 0.09 0.05 -0.04 2.98 3.15 2kvsA4 TYR 9 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.06 2kvsA4 TYR 9 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 2kvsA4 ASN 10 H 0.11 0.55 -0.25 -0.55 8.53 8.40 2kvsA4 ASN 10 HA -0.05 0.01 0.34 -0.75 4.76 4.30 2kvsA4 ASN 10 HB2 0.10 0.09 0.06 -0.04 2.88 3.08 2kvsA4 ASN 10 HB3 0.12 0.18 0.14 -0.04 2.79 3.19 2kvsA4 ASN 10 HD21 0.15 -0.00 -0.03 -0.04 7.03 7.11 2kvsA4 ASN 10 HD22 0.10 -0.03 -0.05 -0.04 7.74 7.71 2kvsA4 PHE 11 H 0.04 0.37 -0.25 -0.55 8.34 7.95 2kvsA4 PHE 11 HA 0.03 0.05 0.39 -0.75 4.62 4.32 2kvsA4 PHE 11 HB2 -0.04 0.01 0.11 -0.04 3.15 3.20 2kvsA4 PHE 11 HB3 -0.35 0.10 0.15 -0.04 3.06 2.92 2kvsA4 PHE 11 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.22 2kvsA4 PHE 11 HE2 0.07 -0.01 -0.01 -0.04 7.38 7.38 2kvsA4 PHE 11 HZ 0.23 -0.01 -0.02 -0.04 7.32 7.48 2kvsA4 ILE 12 H -0.20 0.35 -0.11 -0.55 8.25 7.74 2kvsA4 ILE 12 HA -0.06 0.01 0.27 -0.75 4.18 3.64 2kvsA4 ILE 12 HB -0.33 -0.00 0.06 -0.04 1.89 1.58 2kvsA4 ILE 12 HG12 -0.07 -0.02 -0.04 -0.04 1.49 1.31 2kvsA4 ILE 12 HG13 -0.05 -0.03 0.02 -0.04 1.21 1.12 2kvsA4 ILE 12 HG23 -0.20 0.04 -0.03 -0.04 0.93 0.69 2kvsA4 ILE 12 HD13 -0.29 0.01 0.01 -0.04 0.88 0.56 2kvsA4 MET 13 H -0.29 0.43 -0.42 -0.55 8.47 7.63 2kvsA4 MET 13 HA -0.26 0.03 0.31 -0.75 4.52 3.85 2kvsA4 MET 13 HB2 -0.20 0.14 0.09 -0.04 2.15 2.13 2kvsA4 MET 13 HB3 -0.19 -0.05 0.00 -0.04 2.03 1.76 2kvsA4 MET 13 HG2 -0.93 -0.06 -0.01 -0.04 2.63 1.59 2kvsA4 MET 13 HG3 -0.64 0.39 0.03 -0.04 2.56 2.30 2kvsA4 MET 13 HE3 -0.06 -0.01 0.06 -0.04 2.10 2.04 2kvsA4 GLY 14 H -0.20 0.36 -0.21 -0.55 8.43 7.83 2kvsA4 GLY 14 HA2 -0.19 0.05 0.43 -0.51 4.01 3.79 2kvsA4 GLY 14 HA3 -0.36 0.09 0.32 -0.51 4.01 3.54 2kvsA4 PHE 15 H -0.04 0.31 -0.29 -0.55 8.34 7.77 2kvsA4 PHE 15 HA -0.13 0.03 0.41 -0.75 4.62 4.17 2kvsA4 PHE 15 HB2 -0.10 0.22 -0.02 -0.04 3.15 3.21 2kvsA4 PHE 15 HB3 -0.00 -0.20 -0.07 -0.04 3.06 2.75 2kvsA4 PHE 15 HD2 -0.38 0.00 0.05 -0.04 7.28 6.92 2kvsA4 PHE 15 HE2 -0.96 0.03 -0.04 -0.04 7.38 6.36 2kvsA4 PHE 15 HZ -0.25 0.00 -0.02 -0.04 7.32 7.01 2kvsA4 GLN 16 H -0.01 0.35 -0.53 -0.55 8.47 7.73 2kvsA4 GLN 16 HA 0.04 -0.01 0.60 -0.75 4.36 4.24 2kvsA4 GLN 16 HB2 0.01 -0.06 0.04 -0.04 2.15 2.09 2kvsA4 GLN 16 HB3 -0.03 0.23 0.11 -0.04 2.02 2.29 2kvsA4 GLN 16 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.31 2kvsA4 GLN 16 HG3 0.01 0.01 -0.18 -0.04 2.39 2.19 2kvsA4 GLN 16 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 2kvsA4 GLN 16 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 2kvsA4 ASN 17 H -0.06 0.28 -0.18 -0.55 8.53 8.02 2kvsA4 ASN 17 HA -0.03 0.02 0.37 -0.75 4.76 4.37 2kvsA4 ASN 17 HB2 -0.07 0.01 0.15 -0.04 2.88 2.92 2kvsA4 ASN 17 HB3 -0.09 0.03 0.17 -0.04 2.79 2.85 2kvsA4 ASN 17 HD21 -0.04 0.01 0.02 -0.04 7.03 6.98 2kvsA4 ASN 17 HD22 -0.04 -0.03 0.00 -0.04 7.74 7.63 2kvsA4 ASP 18 H -0.06 0.18 -0.11 -0.55 8.40 7.86 2kvsA4 ASP 18 HA -0.02 0.08 0.72 -0.75 4.63 4.66 2kvsA4 ASP 18 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.72 2kvsA4 ASP 18 HB3 -0.02 -0.01 -0.06 -0.04 2.70 2.57 2kvsA4 ASN 19 H 0.00 0.15 0.09 -0.55 8.53 8.22 2kvsA4 ASN 19 HA 0.03 0.12 0.37 -0.75 4.76 4.52 2kvsA4 ASN 19 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 2kvsA4 ASN 19 HB3 0.01 0.07 0.11 -0.04 2.79 2.95 2kvsA4 ASN 19 HD21 0.02 -0.01 0.15 -0.04 7.03 7.14 2kvsA4 ASN 19 HD22 0.01 -0.01 0.07 -0.04 7.74 7.76 2kvsA4 THR 20 H 0.07 0.48 0.49 -0.55 8.28 8.77 2kvsA4 THR 20 HA 0.08 0.23 0.85 -0.75 4.39 4.80 2kvsA4 THR 20 HB 0.28 -0.08 0.18 -0.04 4.32 4.66 2kvsA4 THR 20 HG23 0.06 0.04 -0.18 -0.04 1.22 1.10 2kvsA4 PRO 21 HA -0.03 0.10 0.50 -0.51 4.44 4.51 2kvsA4 PRO 21 HB2 -0.22 0.02 0.01 -0.04 2.28 2.04 2kvsA4 PRO 21 HB3 -0.06 0.06 0.13 -0.04 2.02 2.11 2kvsA4 PRO 21 HG2 0.08 0.00 0.12 -0.04 2.03 2.20 2kvsA4 PRO 21 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 2kvsA4 PRO 21 HD2 0.17 0.13 0.28 -0.04 3.68 4.22 2kvsA4 PRO 21 HD3 0.06 0.20 0.18 -0.04 3.65 4.05 2kvsA4 PHE 22 H 0.34 0.14 -0.19 -0.55 8.34 8.07 2kvsA4 PHE 22 HA -0.09 0.12 0.58 -0.75 4.62 4.48 2kvsA4 PHE 22 HB2 0.11 0.05 0.10 -0.04 3.15 3.36 2kvsA4 PHE 22 HB3 -0.28 0.03 0.04 -0.04 3.06 2.81 2kvsA4 PHE 22 HD2 -0.17 -0.02 0.06 -0.04 7.28 7.11 2kvsA4 PHE 22 HE2 -0.02 0.02 0.02 -0.04 7.38 7.35 2kvsA4 PHE 22 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 2kvsA4 GLY 23 H 0.19 0.06 -0.17 -0.55 8.43 7.96 2kvsA4 GLY 23 HA2 0.10 0.01 0.22 -0.51 4.01 3.83 2kvsA4 GLY 23 HA3 0.08 0.19 0.35 -0.51 4.01 4.13 2kvsA4 ILE 24 H 0.03 0.33 -0.32 -0.55 8.25 7.73 2kvsA4 ILE 24 HA 0.01 0.05 0.40 -0.75 4.18 3.89 2kvsA4 ILE 24 HB -0.06 0.22 0.12 -0.04 1.89 2.12 2kvsA4 ILE 24 HG12 0.00 0.18 0.07 -0.04 1.49 1.70 2kvsA4 ILE 24 HG13 -0.03 -0.06 0.02 -0.04 1.21 1.10 2kvsA4 ILE 24 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2kvsA4 ILE 24 HD13 0.00 0.00 -0.06 -0.04 0.88 0.79 2kvsA4 LEU 25 H -0.04 0.33 -0.35 -0.55 8.37 7.76 2kvsA4 LEU 25 HA -0.06 -0.00 0.47 -0.75 4.35 4.00 2kvsA4 LEU 25 HB2 -0.10 0.08 0.21 -0.04 1.64 1.79 2kvsA4 LEU 25 HB3 -0.03 0.15 0.18 -0.04 1.64 1.90 2kvsA4 LEU 25 HG -0.00 -0.04 0.04 -0.04 1.64 1.59 2kvsA4 LEU 25 HD13 0.12 -0.02 -0.21 -0.04 0.93 0.77 2kvsA4 LEU 25 HD23 -0.05 -0.02 0.11 -0.04 0.89 0.89 2kvsA4 ALA 26 H 0.03 0.36 -0.12 -0.55 8.40 8.12 2kvsA4 ALA 26 HA 0.13 -0.02 0.30 -0.75 4.34 4.00 2kvsA4 ALA 26 HB3 0.04 0.04 -0.00 -0.04 1.41 1.44 2kvsA4 GLU 27 H 0.06 0.42 -0.45 -0.55 8.60 8.08 2kvsA4 GLU 27 HA 0.06 0.06 0.42 -0.75 4.29 4.08 2kvsA4 GLU 27 HB2 0.04 0.13 0.07 -0.04 2.09 2.30 2kvsA4 GLU 27 HB3 0.05 0.04 0.16 -0.04 1.99 2.19 2kvsA4 GLU 27 HG2 0.04 0.01 0.00 -0.04 2.34 2.35 2kvsA4 GLU 27 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.27 2kvsA4 HIS 28 H 0.12 0.67 0.03 -0.55 8.41 8.69 2kvsA4 HIS 28 HA 0.02 0.05 0.37 -0.75 4.63 4.30 2kvsA4 HIS 28 HB2 -0.03 0.01 0.13 -0.04 3.26 3.32 2kvsA4 HIS 28 HB3 -0.04 0.04 0.13 -0.04 3.20 3.28 2kvsA4 HIS 28 HD2 0.03 0.01 0.03 -0.04 6.97 6.99 2kvsA4 HIS 28 HE1 0.29 0.01 -0.04 -0.04 7.75 7.96 2kvsA4 VAL 29 H 0.11 0.60 -0.12 -0.55 8.24 8.28 2kvsA4 VAL 29 HA 0.00 -0.01 0.51 -0.75 4.13 3.88 2kvsA4 VAL 29 HB 0.11 -0.08 0.04 -0.04 2.12 2.15 2kvsA4 VAL 29 HG13 0.22 0.03 0.02 -0.04 0.97 1.19 2kvsA4 VAL 29 HG23 0.17 0.03 -0.07 -0.04 0.95 1.05 2kvsA4 SER 30 H 0.02 0.30 -0.52 -0.55 8.46 7.71 2kvsA4 SER 30 HA -0.12 0.06 0.51 -0.75 4.49 4.19 2kvsA4 SER 30 HB2 0.05 0.01 0.11 -0.04 3.95 4.08 2kvsA4 SER 30 HB3 0.02 0.19 0.13 -0.04 3.93 4.23 2kvsA4 GLU 31 H -0.11 0.20 -0.45 -0.55 8.60 7.70 2kvsA4 GLU 31 HA -0.07 0.03 0.50 -0.75 4.29 3.99 2kvsA4 GLU 31 HB2 -0.08 -0.04 0.13 -0.04 2.09 2.06 2kvsA4 GLU 31 HB3 -0.33 0.25 0.20 -0.04 1.99 2.07 2kvsA4 GLU 31 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.30 2kvsA4 GLU 31 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.23 2kvsA4 ASP 32 H -0.16 0.18 -0.29 -0.55 8.40 7.57 2kvsA4 ASP 32 HA -0.11 0.08 0.56 -0.75 4.63 4.40 2kvsA4 ASP 32 HB2 -0.13 0.03 0.09 -0.04 2.71 2.65 2kvsA4 ASP 32 HB3 -0.12 0.12 0.07 -0.04 2.70 2.72 2kvsA4 LYS 33 H -0.13 0.06 0.14 -0.55 8.42 7.94 2kvsA4 LYS 33 HA -0.33 0.18 0.40 -0.75 4.32 3.81 2kvsA4 LYS 33 HB2 -0.12 -0.12 0.11 -0.04 1.87 1.70 2kvsA4 LYS 33 HB3 -0.51 0.03 0.05 -0.04 1.79 1.32 2kvsA4 LYS 33 HG2 -0.03 0.08 0.04 -0.04 1.46 1.51 2kvsA4 LYS 33 HG3 -0.05 -0.03 0.11 -0.04 1.46 1.45 2kvsA4 LYS 33 HD2 0.10 -0.04 0.03 -0.04 1.69 1.75 2kvsA4 LYS 33 HD3 0.27 0.01 0.02 -0.04 1.68 1.94 2kvsA4 LYS 33 HE2 0.06 0.03 0.02 -0.04 2.99 3.05 2kvsA4 LYS 33 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 2kvsA4 ALA 34 H -0.20 -0.03 -0.18 -0.55 8.40 7.45 2kvsA4 ALA 34 HA -0.14 -0.05 0.22 -0.75 4.34 3.62 2kvsA4 ALA 34 HB3 -0.23 0.10 -0.05 -0.04 1.41 1.19 2kvsA4 PHE 35 H -0.14 -0.06 -0.28 -0.55 8.34 7.31 2kvsA4 PHE 35 HA -0.03 0.24 0.66 -0.75 4.62 4.73 2kvsA4 PHE 35 HB2 -0.04 -0.10 -0.03 -0.04 3.15 2.93 2kvsA4 PHE 35 HB3 -0.03 0.07 -0.07 -0.04 3.06 2.99 2kvsA4 PHE 35 HD2 -0.03 -0.02 -0.02 -0.04 7.28 7.17 2kvsA4 PHE 35 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 2kvsA4 PHE 35 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.24 2kvsA4 PRO 36 HA 0.03 -0.07 0.35 -0.51 4.44 4.23 2kvsA4 PRO 36 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 2kvsA4 PRO 36 HB3 0.05 0.02 0.03 -0.04 2.02 2.07 2kvsA4 PRO 36 HG2 0.04 0.04 0.14 -0.04 2.03 2.21 2kvsA4 PRO 36 HG3 0.06 0.11 0.10 -0.04 2.03 2.26 2kvsA4 PRO 36 HD2 0.22 0.10 0.19 -0.04 3.68 4.15 2kvsA4 PRO 36 HD3 0.15 0.21 0.20 -0.04 3.65 4.17 2kvsA4 ARG 37 H -0.00 0.13 0.25 -0.55 8.46 8.29 2kvsA4 ARG 37 HA 0.01 0.24 0.75 -0.75 4.34 4.58 2kvsA4 ARG 37 HB2 -0.05 -0.22 0.22 -0.04 1.90 1.81 2kvsA4 ARG 37 HB3 -0.02 0.06 0.05 -0.04 1.80 1.85 2kvsA4 ARG 37 HG2 0.01 0.03 -0.06 -0.04 1.67 1.61 2kvsA4 ARG 37 HG3 0.01 0.30 -0.00 -0.04 1.67 1.94 2kvsA4 ARG 37 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.15 2kvsA4 ARG 37 HD3 -0.11 -0.04 0.05 -0.04 3.22 3.07 2kvsA4 LEU 38 H -0.00 0.11 0.15 -0.55 8.37 8.08 2kvsA4 LEU 38 HA 0.03 0.28 0.79 -0.75 4.35 4.69 2kvsA4 LEU 38 HB2 0.16 -0.00 0.06 -0.04 1.64 1.81 2kvsA4 LEU 38 HB3 0.08 0.00 0.19 -0.04 1.64 1.87 2kvsA4 LEU 38 HG 0.05 0.02 -0.01 -0.04 1.64 1.67 2kvsA4 LEU 38 HD13 0.02 0.09 0.00 -0.04 0.93 1.00 2kvsA4 LEU 38 HD23 0.02 -0.05 -0.22 -0.04 0.89 0.61 2kvsA4 GLU 39 H 0.02 0.09 -0.07 -0.55 8.60 8.09 2kvsA4 GLU 39 HA 0.11 0.15 0.33 -0.75 4.29 4.13 2kvsA4 GLU 39 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 2kvsA4 GLU 39 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 2kvsA4 GLU 39 HG2 -0.10 0.10 -0.01 -0.04 2.34 2.29 2kvsA4 GLU 39 HG3 0.11 0.04 -0.07 -0.04 2.34 2.38 2kvsA4 GLU 40 H 0.01 0.20 -0.78 -0.55 8.60 7.47 2kvsA4 GLU 40 HA -0.04 0.06 0.28 -0.75 4.29 3.83 2kvsA4 GLU 40 HB2 -0.03 0.02 0.02 -0.04 2.09 2.06 2kvsA4 GLU 40 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.96 2kvsA4 GLU 40 HG2 -0.00 0.06 -0.06 -0.04 2.34 2.30 2kvsA4 GLU 40 HG3 -0.03 -0.02 -0.17 -0.04 2.34 2.08 2kvsA4 ARG 41 H -0.03 0.14 -0.37 -0.55 8.46 7.64 2kvsA4 ARG 41 HA -0.13 0.22 0.92 -0.75 4.34 4.59 2kvsA4 ARG 41 HB2 -0.03 -0.09 0.13 -0.04 1.90 1.86 2kvsA4 ARG 41 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.79 2kvsA4 ARG 41 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.48 2kvsA4 ARG 41 HG3 -0.03 0.05 -0.00 -0.04 1.67 1.65 2kvsA4 ARG 41 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.15 2kvsA4 ARG 41 HD3 -0.05 0.13 -0.25 -0.04 3.22 3.01 2kvsA4 HIS 42 H -0.21 0.27 0.12 -0.55 8.41 8.05 2kvsA4 HIS 42 HA -0.05 0.09 0.39 -0.75 4.63 4.31 2kvsA4 HIS 42 HB2 0.04 0.04 0.06 -0.04 3.26 3.37 2kvsA4 HIS 42 HB3 0.03 0.02 0.09 -0.04 3.20 3.29 2kvsA4 HIS 42 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.92 2kvsA4 HIS 42 HE1 0.13 0.04 0.01 -0.04 7.75 7.88 2kvsA4 GLN 43 H 0.03 0.03 -0.49 -0.55 8.47 7.49 2kvsA4 GLN 43 HA 0.02 0.12 0.40 -0.75 4.36 4.15 2kvsA4 GLN 43 HB2 0.01 0.04 0.05 -0.04 2.15 2.20 2kvsA4 GLN 43 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.95 2kvsA4 GLN 43 HG2 -0.04 0.01 -0.24 -0.04 2.40 2.08 2kvsA4 GLN 43 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 2kvsA4 GLN 43 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.90 2kvsA4 GLN 43 HE22 -0.03 0.00 -0.07 -0.04 7.69 7.55 2kvsA4 VAL 44 H -0.05 0.24 -0.12 -0.55 8.24 7.76 2kvsA4 VAL 44 HA -0.21 0.09 0.34 -0.75 4.13 3.60 2kvsA4 VAL 44 HB -0.47 -0.00 0.05 -0.04 2.12 1.66 2kvsA4 VAL 44 HG13 -0.09 0.01 0.05 -0.04 0.97 0.89 2kvsA4 VAL 44 HG23 0.07 0.14 0.00 -0.04 0.95 1.12 2kvsA4 ILE 45 H -0.02 0.23 -0.43 -0.55 8.25 7.47 2kvsA4 ILE 45 HA 0.18 0.01 0.43 -0.75 4.18 4.05 2kvsA4 ILE 45 HB -0.12 0.28 0.12 -0.04 1.89 2.12 2kvsA4 ILE 45 HG12 -0.01 0.06 0.05 -0.04 1.49 1.54 2kvsA4 ILE 45 HG13 -0.22 -0.02 0.03 -0.04 1.21 0.95 2kvsA4 ILE 45 HG23 -0.63 -0.01 -0.09 -0.04 0.93 0.16 2kvsA4 ILE 45 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.75 2kvsA4 ARG 46 H -0.04 0.40 -0.29 -0.55 8.46 7.99 2kvsA4 ARG 46 HA 0.02 0.01 0.26 -0.75 4.34 3.87 2kvsA4 ARG 46 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2kvsA4 ARG 46 HB3 -0.02 0.11 0.03 -0.04 1.80 1.88 2kvsA4 ARG 46 HG2 0.01 -0.02 0.06 -0.04 1.67 1.69 2kvsA4 ARG 46 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 2kvsA4 ARG 46 HD2 0.02 -0.03 0.00 -0.04 3.22 3.18 2kvsA4 ARG 46 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 2kvsA4 ALA 47 H -0.13 0.24 -0.65 -0.55 8.40 7.32 2kvsA4 ALA 47 HA -0.07 0.14 0.71 -0.75 4.34 4.37 2kvsA4 ALA 47 HB3 -0.21 0.03 0.06 -0.04 1.41 1.25 2kvsA4 TYR 48 H -0.22 0.54 0.11 -0.55 8.29 8.16 2kvsA4 TYR 48 HA -0.06 0.04 0.33 -0.75 4.56 4.12 2kvsA4 TYR 48 HB2 -0.06 0.09 0.17 -0.04 3.06 3.22 2kvsA4 TYR 48 HB3 -0.08 -0.01 0.01 -0.04 2.98 2.85 2kvsA4 TYR 48 HD2 -0.07 -0.02 -0.04 -0.04 7.15 6.98 2kvsA4 TYR 48 HE2 -0.05 -0.03 -0.12 -0.04 6.85 6.61 2kvsA4 VAL 49 H 0.10 0.36 -0.25 -0.55 8.24 7.89 2kvsA4 VAL 49 HA 0.08 0.01 0.35 -0.75 4.13 3.82 2kvsA4 VAL 49 HB 0.21 -0.03 0.03 -0.04 2.12 2.29 2kvsA4 VAL 49 HG13 0.21 0.02 0.07 -0.04 0.97 1.23 2kvsA4 VAL 49 HG23 0.06 0.03 -0.07 -0.04 0.95 0.92 2kvsA4 MET 50 H 0.02 0.37 -0.41 -0.55 8.47 7.90 2kvsA4 MET 50 HA 0.00 0.06 0.42 -0.75 4.52 4.24 2kvsA4 MET 50 HB2 -0.02 0.15 0.10 -0.04 2.15 2.34 2kvsA4 MET 50 HB3 -0.02 -0.03 0.12 -0.04 2.03 2.05 2kvsA4 MET 50 HG2 -0.01 -0.09 -0.01 -0.04 2.63 2.48 2kvsA4 MET 50 HG3 0.00 0.11 0.08 -0.04 2.56 2.72 2kvsA4 MET 50 HE3 -0.03 0.01 0.06 -0.04 2.10 2.10 2kvsA4 SER 51 H -0.01 0.30 -0.37 -0.55 8.46 7.83 2kvsA4 SER 51 HA -0.02 0.17 0.85 -0.75 4.49 4.74 2kvsA4 SER 51 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.85 2kvsA4 SER 51 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 2kvsA4 ASN 52 H -0.10 0.38 0.13 -0.55 8.53 8.39 2kvsA4 ASN 52 HA -0.15 0.13 0.69 -0.75 4.76 4.68 2kvsA4 ASN 52 HB2 -0.61 -0.02 0.02 -0.04 2.88 2.23 2kvsA4 ASN 52 HB3 -0.50 -0.04 0.04 -0.04 2.79 2.25 2kvsA4 ASN 52 HD21 -0.20 -0.04 -0.10 -0.04 7.03 6.65 2kvsA4 ASN 52 HD22 -0.12 -0.06 -0.02 -0.04 7.74 7.49 2kvsA4 TYR 53 H -0.08 0.39 0.04 -0.55 8.29 8.09 2kvsA4 TYR 53 HA -0.03 0.15 0.89 -0.75 4.56 4.82 2kvsA4 TYR 53 HB2 -0.02 0.17 -0.01 -0.04 3.06 3.16 2kvsA4 TYR 53 HB3 -0.04 -0.21 0.07 -0.04 2.98 2.76 2kvsA4 TYR 53 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.08 2kvsA4 TYR 53 HE2 0.07 0.01 -0.05 -0.04 6.85 6.84 2kvsA4 THR 54 H 0.10 -0.04 0.18 -0.55 8.28 7.97 2kvsA4 THR 54 HA -0.02 0.30 0.88 -0.75 4.39 4.80 2kvsA4 THR 54 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 2kvsA4 THR 54 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 2kvsA4 ASP 55 H -0.00 -0.03 0.17 -0.55 8.40 7.99 2kvsA4 ASP 55 HA 0.01 0.18 0.57 -0.75 4.63 4.64 2kvsA4 ASP 55 HB2 -0.03 0.11 0.13 -0.04 2.71 2.89 2kvsA4 ASP 55 HB3 -0.07 -0.04 0.09 -0.04 2.70 2.63 2kvsA4 HIS 56 H 0.19 0.23 0.22 -0.55 8.41 8.50 2kvsA4 HIS 56 HA -0.02 0.10 0.39 -0.75 4.63 4.35 2kvsA4 HIS 56 HB2 -0.04 0.01 0.15 -0.04 3.26 3.34 2kvsA4 HIS 56 HB3 -0.03 0.02 0.08 -0.04 3.20 3.23 2kvsA4 HIS 56 HD2 -0.02 -0.05 0.15 -0.04 6.97 7.01 2kvsA4 HIS 56 HE1 -0.00 0.04 0.02 -0.04 7.75 7.77 2kvsA4 GLN 57 H -0.01 0.12 -0.10 -0.55 8.47 7.93 2kvsA4 GLN 57 HA -0.19 0.09 0.37 -0.75 4.36 3.88 2kvsA4 GLN 57 HB2 -0.12 -0.01 0.03 -0.04 2.15 2.00 2kvsA4 GLN 57 HB3 -0.25 0.10 0.00 -0.04 2.02 1.83 2kvsA4 GLN 57 HG2 -0.15 0.05 0.02 -0.04 2.40 2.27 2kvsA4 GLN 57 HG3 -0.27 0.03 -0.00 -0.04 2.39 2.11 2kvsA4 GLN 57 HE21 -0.07 0.05 -0.19 -0.04 6.97 6.71 2kvsA4 GLN 57 HE22 -0.02 0.05 -0.04 -0.04 7.69 7.64 2kvsA4 LEU 58 H -0.10 0.11 -0.64 -0.55 8.37 7.19 2kvsA4 LEU 58 HA -0.20 0.20 0.83 -0.75 4.35 4.42 2kvsA4 LEU 58 HB2 -0.17 0.06 0.06 -0.04 1.64 1.55 2kvsA4 LEU 58 HB3 -0.72 0.05 0.01 -0.04 1.64 0.95 2kvsA4 LEU 58 HG -0.22 -0.13 -0.13 -0.04 1.64 1.13 2kvsA4 LEU 58 HD13 -0.42 -0.01 0.02 -0.04 0.93 0.47 2kvsA4 LEU 58 HD23 -0.34 0.05 -0.10 -0.04 0.89 0.45 2kvsA4 ILE 59 H -0.04 0.37 0.01 -0.55 8.25 8.04 2kvsA4 ILE 59 HA 0.09 0.10 0.52 -0.75 4.18 4.13 2kvsA4 ILE 59 HB -0.06 -0.10 0.07 -0.04 1.89 1.76 2kvsA4 ILE 59 HG12 0.09 0.23 -0.31 -0.04 1.49 1.46 2kvsA4 ILE 59 HG13 0.03 -0.02 -0.26 -0.04 1.21 0.92 2kvsA4 ILE 59 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.66 2kvsA4 ILE 59 HD13 -0.07 0.08 -0.23 -0.04 0.88 0.62 2kvsA4 GLU 60 H -0.01 0.37 0.22 -0.55 8.60 8.64 2kvsA4 GLU 60 HA 0.03 0.05 0.26 -0.75 4.29 3.87 2kvsA4 GLU 60 HB2 0.08 -0.03 0.16 -0.04 2.09 2.26 2kvsA4 GLU 60 HB3 0.04 0.08 0.04 -0.04 1.99 2.11 2kvsA4 GLU 60 HG2 0.05 -0.02 -0.09 -0.04 2.34 2.24 2kvsA4 GLU 60 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 2kvsA4 THR 61 H -0.05 0.24 -0.38 -0.55 8.28 7.54 2kvsA4 THR 61 HA 0.03 0.05 0.44 -0.75 4.39 4.14 2kvsA4 THR 61 HB -0.09 0.08 -0.07 -0.04 4.32 4.20 2kvsA4 THR 61 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 2kvsA4 THR 62 H 0.04 0.30 -0.30 -0.55 8.28 7.77 2kvsA4 THR 62 HA 0.16 0.01 0.46 -0.75 4.39 4.27 2kvsA4 THR 62 HB 0.11 0.17 0.12 -0.04 4.32 4.68 2kvsA4 THR 62 HG23 0.20 -0.01 -0.13 -0.04 1.22 1.23 2kvsA4 ASN 63 H 0.06 0.57 -0.10 -0.55 8.53 8.51 2kvsA4 ASN 63 HA 0.05 0.02 0.40 -0.75 4.76 4.47 2kvsA4 ASN 63 HB2 0.03 0.05 0.03 -0.04 2.88 2.95 2kvsA4 ASN 63 HB3 0.04 0.07 0.15 -0.04 2.79 3.01 2kvsA4 ASN 63 HD21 0.04 0.06 -0.23 -0.04 7.03 6.86 2kvsA4 ASN 63 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.62 2kvsA4 ARG 64 H 0.06 0.57 -0.30 -0.55 8.46 8.24 2kvsA4 ARG 64 HA 0.06 0.04 0.53 -0.75 4.34 4.21 2kvsA4 ARG 64 HB2 0.08 0.01 0.10 -0.04 1.90 2.05 2kvsA4 ARG 64 HB3 0.10 0.12 0.19 -0.04 1.80 2.17 2kvsA4 ARG 64 HG2 0.10 -0.02 -0.20 -0.04 1.67 1.51 2kvsA4 ARG 64 HG3 0.08 -0.03 0.03 -0.04 1.67 1.71 2kvsA4 ARG 64 HD2 0.11 -0.01 -0.01 -0.04 3.22 3.27 2kvsA4 ARG 64 HD3 0.16 0.00 -0.01 -0.04 3.22 3.34 2kvsA4 ALA 65 H 0.09 0.59 0.01 -0.55 8.40 8.53 2kvsA4 ALA 65 HA 0.07 0.01 0.37 -0.75 4.34 4.04 2kvsA4 ALA 65 HB3 0.10 0.02 0.12 -0.04 1.41 1.60 2kvsA4 ILE 66 H 0.09 0.72 -0.10 -0.55 8.25 8.40 2kvsA4 ILE 66 HA 0.04 -0.02 0.41 -0.75 4.18 3.86 2kvsA4 ILE 66 HB 0.06 0.12 0.08 -0.04 1.89 2.11 2kvsA4 ILE 66 HG12 0.14 0.23 0.06 -0.04 1.49 1.87 2kvsA4 ILE 66 HG13 0.04 -0.06 -0.04 -0.04 1.21 1.11 2kvsA4 ILE 66 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.81 2kvsA4 ILE 66 HD13 0.06 -0.02 -0.00 -0.04 0.88 0.88 2kvsA4 SER 67 H 0.05 0.38 -0.28 -0.55 8.46 8.06 2kvsA4 SER 67 HA 0.04 -0.01 0.44 -0.75 4.49 4.21 2kvsA4 SER 67 HB2 0.04 0.18 0.22 -0.04 3.95 4.36 2kvsA4 SER 67 HB3 0.03 -0.06 0.06 -0.04 3.93 3.92 2kvsA4 LEU 68 H 0.04 0.60 -0.10 -0.55 8.37 8.36 2kvsA4 LEU 68 HA 0.02 0.01 0.40 -0.75 4.35 4.03 2kvsA4 LEU 68 HB2 -0.02 0.14 0.18 -0.04 1.64 1.90 2kvsA4 LEU 68 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 2kvsA4 LEU 68 HG 0.06 0.26 0.04 -0.04 1.64 1.97 2kvsA4 LEU 68 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.98 2kvsA4 LEU 68 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.87 2kvsA4 TYR 69 H 0.10 0.61 -0.09 -0.55 8.29 8.36 2kvsA4 TYR 69 HA -0.13 0.02 0.44 -0.75 4.56 4.13 2kvsA4 TYR 69 HB2 -0.14 0.15 0.17 -0.04 3.06 3.19 2kvsA4 TYR 69 HB3 -0.09 -0.04 -0.02 -0.04 2.98 2.78 2kvsA4 TYR 69 HD2 -0.39 -0.01 -0.02 -0.04 7.15 6.70 2kvsA4 TYR 69 HE2 -0.43 -0.02 -0.04 -0.04 6.85 6.32 2kvsA4 MET 70 H 0.08 0.58 -0.19 -0.55 8.47 8.39 2kvsA4 MET 70 HA 0.06 -0.00 0.53 -0.75 4.52 4.35 2kvsA4 MET 70 HB2 0.04 0.16 0.22 -0.04 2.15 2.53 2kvsA4 MET 70 HB3 0.04 -0.04 0.03 -0.04 2.03 2.01 2kvsA4 MET 70 HG2 0.07 -0.09 0.02 -0.04 2.63 2.59 2kvsA4 MET 70 HG3 0.07 0.24 0.05 -0.04 2.56 2.88 2kvsA4 MET 70 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.01 2kvsA4 ALA 71 H 0.02 0.63 -0.00 -0.55 8.40 8.51 2kvsA4 ALA 71 HA 0.02 0.02 0.47 -0.75 4.34 4.09 2kvsA4 ALA 71 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 2kvsA4 ASN 72 H -0.02 0.56 -0.19 -0.55 8.53 8.33 2kvsA4 ASN 72 HA 0.03 0.04 0.47 -0.75 4.76 4.55 2kvsA4 ASN 72 HB2 -0.11 0.10 0.10 -0.04 2.88 2.94 2kvsA4 ASN 72 HB3 -0.24 -0.00 0.19 -0.04 2.79 2.70 2kvsA4 ASN 72 HD21 -0.20 -0.01 -0.04 -0.04 7.03 6.74 2kvsA4 ASN 72 HD22 -0.10 -0.01 -0.03 -0.04 7.74 7.56 2kvsA4 LEU 73 H -0.06 0.65 -0.02 -0.55 8.37 8.40 2kvsA4 LEU 73 HA -0.01 0.00 0.36 -0.75 4.35 3.94 2kvsA4 LEU 73 HB2 -0.03 0.11 0.20 -0.04 1.64 1.87 2kvsA4 LEU 73 HB3 0.02 0.04 0.14 -0.04 1.64 1.81 2kvsA4 LEU 73 HG 0.03 -0.05 0.02 -0.04 1.64 1.60 2kvsA4 LEU 73 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2kvsA4 LEU 73 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.84 2kvsA4 GLU 74 H 0.05 0.49 -0.25 -0.55 8.60 8.34 2kvsA4 GLU 74 HA 0.10 -0.01 0.39 -0.75 4.29 4.02 2kvsA4 GLU 74 HB2 0.04 0.02 0.13 -0.04 2.09 2.24 2kvsA4 GLU 74 HB3 0.06 0.09 0.19 -0.04 1.99 2.29 2kvsA4 GLU 74 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.27 2kvsA4 GLU 74 HG3 0.03 0.04 -0.24 -0.04 2.34 2.12 2kvsA4 HIS 75 H 0.16 0.50 -0.05 -0.55 8.41 8.48 2kvsA4 HIS 75 HA 0.10 0.05 0.41 -0.75 4.63 4.44 2kvsA4 HIS 75 HB2 0.00 -0.04 0.15 -0.04 3.26 3.33 2kvsA4 HIS 75 HB3 0.03 0.04 0.11 -0.04 3.20 3.34 2kvsA4 HIS 75 HD2 0.01 -0.05 0.06 -0.04 6.97 6.95 2kvsA4 HIS 75 HE1 -0.04 -0.05 -0.01 -0.04 7.75 7.60 2kvsA4 HIS 76 H 0.20 0.58 -0.24 -0.55 8.41 8.40 2kvsA4 HIS 76 HA -0.02 0.01 0.39 -0.75 4.63 4.26 2kvsA4 HIS 76 HB2 0.01 0.09 0.05 -0.04 3.26 3.38 2kvsA4 HIS 76 HB3 0.04 0.02 0.07 -0.04 3.20 3.28 2kvsA4 HIS 76 HD2 0.04 0.01 -0.18 -0.04 6.97 6.79 2kvsA4 HIS 76 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2kvsA4 HIS 77 H 0.24 0.55 -0.19 -0.55 8.41 8.46 2kvsA4 HIS 77 HA 0.09 0.03 0.68 -0.75 4.63 4.68 2kvsA4 HIS 77 HB2 0.08 -0.04 0.11 -0.04 3.26 3.37 2kvsA4 HIS 77 HB3 0.09 0.12 0.13 -0.04 3.20 3.49 2kvsA4 HIS 77 HD2 0.07 0.01 -0.12 -0.04 6.97 6.89 2kvsA4 HIS 77 HE1 0.02 -0.03 0.03 -0.04 7.75 7.73 2kvsA4 HIS 78 H 0.17 0.40 -0.21 -0.55 8.41 8.22 2kvsA4 HIS 78 HA 0.01 -0.02 0.62 -0.75 4.63 4.49 2kvsA4 HIS 78 HB2 0.08 0.08 0.06 -0.04 3.26 3.44 2kvsA4 HIS 78 HB3 -0.02 -0.03 0.23 -0.04 3.20 3.34 2kvsA4 HIS 78 HD2 0.02 -0.06 -0.09 -0.04 6.97 6.79 2kvsA4 HIS 78 HE1 0.06 -0.06 -0.02 -0.04 7.75 7.69 2kvsA4 HIS 79 H -0.07 0.30 0.00 -0.55 8.41 8.10 2kvsA4 HIS 79 HA -0.19 0.13 0.27 -0.75 4.63 4.09 2kvsA4 HIS 79 HB2 -0.15 0.09 0.08 -0.04 3.26 3.24 2kvsA4 HIS 79 HB3 -0.11 -0.11 0.12 -0.04 3.20 3.06 2kvsA4 HIS 79 HD2 -0.12 0.05 0.02 -0.04 6.97 6.88 2kvsA4 HIS 79 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.61 2kvsA4 HIS 80 H 0.02 0.07 -0.10 -0.55 8.41 7.85 2kvsA4 HIS 80 HA -0.10 0.20 0.54 -0.75 4.63 4.51 2kvsA4 HIS 80 HB2 0.02 -0.00 0.01 -0.04 3.26 3.25 2kvsA4 HIS 80 HB3 -0.08 -0.01 0.06 -0.04 3.20 3.12 2kvsA4 HIS 80 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.91 2kvsA4 HIS 80 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70