============================================================================= 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 2.078 0.349 -0.354 -99.200 -91.000 TYR 9 0.840 8.119 3.088 -5.415 -99.200 -91.000 PHE 11 1.000 -2.534 -0.022 -6.729 -99.200 -91.000 PHE 15 1.000 -2.598 7.828 -6.690 -99.200 -91.000 PHE 22 1.000 -4.379 11.242 -2.182 -99.200 -91.000 HIS 28 0.900 8.397 8.785 4.793 -99.200 -91.000 PHE 35 1.000 15.542 2.879 9.103 -99.200 -91.000 HIS 42 0.900 1.499 -6.793 -0.945 -99.200 -91.000 TYR 48 0.840 6.904 0.781 9.789 -99.200 -91.000 TYR 53 0.840 4.226 5.974 7.254 -99.200 -91.000 HIS 56 0.900 -7.061 9.824 10.514 -99.200 -91.000 TYR 69 0.840 -0.951 -5.937 -4.749 -99.200 -91.000 HIS 75 0.900 -12.364 -6.905 -9.442 -99.200 -91.000 HIS 76 0.900 -4.321 -10.997 -13.886 -99.200 -91.000 HIS 77 0.900 -6.026 -14.091 -7.954 -99.200 -91.000 HIS 78 0.900 -12.060 -12.379 -13.923 -99.200 -91.000 HIS 79 0.900 -10.730 -21.675 -10.359 -99.200 -91.000 HIS 80 0.900 -13.262 -21.013 -4.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA8 MET 1 HA -0.01 -0.03 0.14 -0.75 4.52 3.87 2kvsA8 MET 1 HB2 -0.01 0.00 -0.11 -0.04 2.15 1.99 2kvsA8 MET 1 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.95 2kvsA8 MET 1 HG2 -0.00 0.01 -0.01 -0.04 2.63 2.59 2kvsA8 MET 1 HG3 -0.01 0.00 0.03 -0.04 2.56 2.54 2kvsA8 MET 1 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.03 2kvsA8 ALA 2 H -0.01 0.11 0.03 -0.55 8.40 7.99 2kvsA8 ALA 2 HA -0.02 0.10 0.50 -0.75 4.34 4.16 2kvsA8 ALA 2 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2kvsA8 GLY 3 H -0.02 0.35 0.19 -0.55 8.43 8.40 2kvsA8 GLY 3 HA2 -0.01 0.17 0.74 -0.51 4.01 4.40 2kvsA8 GLY 3 HA3 -0.02 0.06 0.35 -0.51 4.01 3.88 2kvsA8 ASP 4 H -0.02 0.20 -0.61 -0.55 8.40 7.43 2kvsA8 ASP 4 HA -0.03 0.11 0.43 -0.75 4.63 4.39 2kvsA8 ASP 4 HB2 -0.03 0.03 0.17 -0.04 2.71 2.84 2kvsA8 ASP 4 HB3 -0.04 -0.09 -0.11 -0.04 2.70 2.42 2kvsA8 PRO 5 HA 0.01 0.14 0.37 -0.51 4.44 4.45 2kvsA8 PRO 5 HB2 0.04 0.04 0.09 -0.04 2.28 2.40 2kvsA8 PRO 5 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 2kvsA8 PRO 5 HG2 0.02 -0.03 -0.00 -0.04 2.03 1.97 2kvsA8 PRO 5 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 2kvsA8 PRO 5 HD2 -0.01 0.09 -0.04 -0.04 3.68 3.67 2kvsA8 PRO 5 HD3 -0.00 0.16 -0.05 -0.04 3.65 3.72 2kvsA8 MET 6 H 0.01 0.09 -0.84 -0.55 8.47 7.18 2kvsA8 MET 6 HA 0.08 0.07 0.32 -0.75 4.52 4.23 2kvsA8 MET 6 HB2 0.07 0.21 -0.18 -0.04 2.15 2.21 2kvsA8 MET 6 HB3 0.15 -0.16 0.18 -0.04 2.03 2.16 2kvsA8 MET 6 HG2 -0.02 0.20 -0.04 -0.04 2.63 2.74 2kvsA8 MET 6 HG3 -0.10 0.03 -0.02 -0.04 2.56 2.43 2kvsA8 MET 6 HE3 0.00 0.01 0.10 -0.04 2.10 2.17 2kvsA8 THR 7 H 0.05 0.16 -0.12 -0.55 8.28 7.82 2kvsA8 THR 7 HA 0.11 0.13 0.28 -0.75 4.39 4.15 2kvsA8 THR 7 HB 0.21 0.01 0.01 -0.04 4.32 4.50 2kvsA8 THR 7 HG23 0.04 -0.00 0.04 -0.04 1.22 1.25 2kvsA8 PHE 8 H 0.21 0.13 -0.27 -0.55 8.34 7.86 2kvsA8 PHE 8 HA -0.07 0.09 0.46 -0.75 4.62 4.35 2kvsA8 PHE 8 HB2 0.12 0.05 0.05 -0.04 3.15 3.33 2kvsA8 PHE 8 HB3 0.06 -0.00 0.02 -0.04 3.06 3.10 2kvsA8 PHE 8 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 2kvsA8 PHE 8 HE2 0.05 0.03 -0.06 -0.04 7.38 7.35 2kvsA8 PHE 8 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.29 2kvsA8 TYR 9 H 0.26 0.15 -0.25 -0.55 8.29 7.90 2kvsA8 TYR 9 HA -0.17 -0.04 0.29 -0.75 4.56 3.89 2kvsA8 TYR 9 HB2 0.07 -0.04 0.07 -0.04 3.06 3.12 2kvsA8 TYR 9 HB3 0.03 0.24 0.13 -0.04 2.98 3.34 2kvsA8 TYR 9 HD2 0.02 0.01 -0.08 -0.04 7.15 7.06 2kvsA8 TYR 9 HE2 0.02 0.12 -0.05 -0.04 6.85 6.90 2kvsA8 ASN 10 H 0.09 0.43 -0.30 -0.55 8.53 8.21 2kvsA8 ASN 10 HA -0.06 0.02 0.30 -0.75 4.76 4.26 2kvsA8 ASN 10 HB2 0.08 0.03 0.08 -0.04 2.88 3.03 2kvsA8 ASN 10 HB3 0.08 0.18 0.07 -0.04 2.79 3.08 2kvsA8 ASN 10 HD21 0.14 0.03 -0.24 -0.04 7.03 6.92 2kvsA8 ASN 10 HD22 0.07 -0.03 -0.07 -0.04 7.74 7.67 2kvsA8 PHE 11 H -0.04 0.34 -0.46 -0.55 8.34 7.64 2kvsA8 PHE 11 HA -0.10 0.15 0.69 -0.75 4.62 4.61 2kvsA8 PHE 11 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 2kvsA8 PHE 11 HB3 -0.25 0.04 0.17 -0.04 3.06 2.98 2kvsA8 PHE 11 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.17 2kvsA8 PHE 11 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 2kvsA8 PHE 11 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 2kvsA8 ILE 12 H -0.31 0.41 0.10 -0.55 8.25 7.90 2kvsA8 ILE 12 HA -0.09 0.05 0.29 -0.75 4.18 3.68 2kvsA8 ILE 12 HB -0.51 0.02 0.06 -0.04 1.89 1.41 2kvsA8 ILE 12 HG12 0.06 -0.01 -0.09 -0.04 1.49 1.41 2kvsA8 ILE 12 HG13 0.04 -0.07 -0.03 -0.04 1.21 1.11 2kvsA8 ILE 12 HG23 -0.32 0.03 -0.07 -0.04 0.93 0.52 2kvsA8 ILE 12 HD13 0.08 0.01 -0.01 -0.04 0.88 0.92 2kvsA8 MET 13 H -0.44 0.60 -0.33 -0.55 8.47 7.75 2kvsA8 MET 13 HA -0.32 -0.03 0.32 -0.75 4.52 3.73 2kvsA8 MET 13 HB2 -0.45 -0.07 0.04 -0.04 2.15 1.64 2kvsA8 MET 13 HB3 -1.51 0.08 0.04 -0.04 2.03 0.60 2kvsA8 MET 13 HG2 -0.33 -0.04 -0.06 -0.04 2.63 2.16 2kvsA8 MET 13 HG3 -0.36 0.15 -0.17 -0.04 2.56 2.14 2kvsA8 MET 13 HE3 -0.13 0.06 0.03 -0.04 2.10 2.02 2kvsA8 GLY 14 H -0.30 0.41 -0.56 -0.55 8.43 7.43 2kvsA8 GLY 14 HA2 -0.24 0.04 0.36 -0.51 4.01 3.65 2kvsA8 GLY 14 HA3 -0.41 0.11 0.28 -0.51 4.01 3.48 2kvsA8 PHE 15 H -0.02 0.49 -0.37 -0.55 8.34 7.88 2kvsA8 PHE 15 HA -0.04 0.20 0.78 -0.75 4.62 4.81 2kvsA8 PHE 15 HB2 -0.01 0.14 -0.06 -0.04 3.15 3.18 2kvsA8 PHE 15 HB3 0.07 -0.22 -0.01 -0.04 3.06 2.86 2kvsA8 PHE 15 HD2 -0.07 0.05 0.02 -0.04 7.28 7.23 2kvsA8 PHE 15 HE2 -0.19 0.01 -0.03 -0.04 7.38 7.12 2kvsA8 PHE 15 HZ -0.20 0.01 -0.04 -0.04 7.32 7.05 2kvsA8 GLN 16 H 0.00 0.40 -0.19 -0.55 8.47 8.13 2kvsA8 GLN 16 HA 0.09 0.00 0.55 -0.75 4.36 4.26 2kvsA8 GLN 16 HB2 0.07 -0.11 0.04 -0.04 2.15 2.11 2kvsA8 GLN 16 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 2kvsA8 GLN 16 HG2 0.09 -0.01 0.01 -0.04 2.40 2.45 2kvsA8 GLN 16 HG3 0.15 -0.05 -0.14 -0.04 2.39 2.30 2kvsA8 GLN 16 HE21 0.12 0.01 -0.05 -0.04 6.97 7.01 2kvsA8 GLN 16 HE22 0.14 -0.05 -0.03 -0.04 7.69 7.70 2kvsA8 ASN 17 H -0.03 0.30 -0.06 -0.55 8.53 8.19 2kvsA8 ASN 17 HA 0.00 0.03 0.35 -0.75 4.76 4.39 2kvsA8 ASN 17 HB2 -0.05 0.03 0.08 -0.04 2.88 2.89 2kvsA8 ASN 17 HB3 -0.06 -0.02 0.09 -0.04 2.79 2.75 2kvsA8 ASN 17 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.94 2kvsA8 ASN 17 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.59 2kvsA8 ASP 18 H -0.03 0.14 -0.14 -0.55 8.40 7.83 2kvsA8 ASP 18 HA 0.01 0.11 0.83 -0.75 4.63 4.82 2kvsA8 ASP 18 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 2kvsA8 ASP 18 HB3 0.00 0.01 -0.01 -0.04 2.70 2.66 2kvsA8 ASN 19 H 0.03 0.10 0.06 -0.55 8.53 8.17 2kvsA8 ASN 19 HA 0.06 0.08 0.09 -0.75 4.76 4.24 2kvsA8 ASN 19 HB2 0.03 -0.05 0.16 -0.04 2.88 2.98 2kvsA8 ASN 19 HB3 0.03 -0.03 -0.02 -0.04 2.79 2.73 2kvsA8 ASN 19 HD21 0.03 0.02 0.02 -0.04 7.03 7.05 2kvsA8 ASN 19 HD22 0.02 -0.05 0.00 -0.04 7.74 7.67 2kvsA8 THR 20 H 0.11 0.31 0.30 -0.55 8.28 8.45 2kvsA8 THR 20 HA 0.09 0.24 0.89 -0.75 4.39 4.85 2kvsA8 THR 20 HB 0.30 -0.08 0.19 -0.04 4.32 4.68 2kvsA8 THR 20 HG23 0.19 0.13 -0.03 -0.04 1.22 1.47 2kvsA8 PRO 21 HA -0.08 0.11 0.42 -0.51 4.44 4.38 2kvsA8 PRO 21 HB2 -0.57 0.01 0.05 -0.04 2.28 1.73 2kvsA8 PRO 21 HB3 -0.22 0.05 0.11 -0.04 2.02 1.92 2kvsA8 PRO 21 HG2 -0.10 0.06 0.11 -0.04 2.03 2.05 2kvsA8 PRO 21 HG3 -0.07 0.08 0.10 -0.04 2.03 2.11 2kvsA8 PRO 21 HD2 0.08 0.10 0.25 -0.04 3.68 4.07 2kvsA8 PRO 21 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 2kvsA8 PHE 22 H 0.02 0.15 -0.24 -0.55 8.34 7.72 2kvsA8 PHE 22 HA -0.07 0.15 0.58 -0.75 4.62 4.53 2kvsA8 PHE 22 HB2 -0.44 0.05 0.04 -0.04 3.15 2.76 2kvsA8 PHE 22 HB3 -0.43 0.02 0.06 -0.04 3.06 2.67 2kvsA8 PHE 22 HD2 -0.14 0.02 0.06 -0.04 7.28 7.17 2kvsA8 PHE 22 HE2 -0.05 0.00 0.01 -0.04 7.38 7.30 2kvsA8 PHE 22 HZ -0.05 0.02 -0.00 -0.04 7.32 7.25 2kvsA8 GLY 23 H 0.17 0.16 -0.29 -0.55 8.43 7.94 2kvsA8 GLY 23 HA2 0.18 -0.05 0.10 -0.51 4.01 3.73 2kvsA8 GLY 23 HA3 0.14 0.32 0.16 -0.51 4.01 4.12 2kvsA8 ILE 24 H 0.06 0.32 -0.46 -0.55 8.25 7.61 2kvsA8 ILE 24 HA 0.08 0.07 0.44 -0.75 4.18 4.01 2kvsA8 ILE 24 HB 0.01 0.14 0.07 -0.04 1.89 2.07 2kvsA8 ILE 24 HG12 0.01 0.09 0.05 -0.04 1.49 1.60 2kvsA8 ILE 24 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.18 2kvsA8 ILE 24 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2kvsA8 ILE 24 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 2kvsA8 LEU 25 H 0.10 0.33 -0.31 -0.55 8.37 7.94 2kvsA8 LEU 25 HA 0.22 0.04 0.53 -0.75 4.35 4.38 2kvsA8 LEU 25 HB2 0.12 0.03 0.18 -0.04 1.64 1.93 2kvsA8 LEU 25 HB3 0.14 0.14 0.16 -0.04 1.64 2.05 2kvsA8 LEU 25 HG 0.11 0.05 0.06 -0.04 1.64 1.82 2kvsA8 LEU 25 HD13 0.23 -0.02 -0.23 -0.04 0.93 0.87 2kvsA8 LEU 25 HD23 0.14 -0.02 0.07 -0.04 0.89 1.03 2kvsA8 ALA 26 H 0.15 0.33 -0.13 -0.55 8.40 8.20 2kvsA8 ALA 26 HA 0.23 -0.01 0.32 -0.75 4.34 4.12 2kvsA8 ALA 26 HB3 0.09 0.05 -0.06 -0.04 1.41 1.44 2kvsA8 GLU 27 H 0.17 0.61 -0.25 -0.55 8.60 8.58 2kvsA8 GLU 27 HA 0.16 0.05 0.47 -0.75 4.29 4.22 2kvsA8 GLU 27 HB2 0.11 0.05 0.08 -0.04 2.09 2.28 2kvsA8 GLU 27 HB3 0.12 0.08 0.19 -0.04 1.99 2.34 2kvsA8 GLU 27 HG2 0.11 -0.02 -0.30 -0.04 2.34 2.10 2kvsA8 GLU 27 HG3 0.09 -0.01 0.00 -0.04 2.34 2.38 2kvsA8 HIS 28 H 0.24 0.59 -0.14 -0.55 8.41 8.56 2kvsA8 HIS 28 HA 0.07 0.02 0.39 -0.75 4.63 4.36 2kvsA8 HIS 28 HB2 0.10 0.08 0.17 -0.04 3.26 3.57 2kvsA8 HIS 28 HB3 0.19 0.06 0.22 -0.04 3.20 3.62 2kvsA8 HIS 28 HD2 0.03 -0.00 0.06 -0.04 6.97 7.01 2kvsA8 HIS 28 HE1 -0.20 0.02 -0.05 -0.04 7.75 7.47 2kvsA8 VAL 29 H 0.21 0.67 -0.05 -0.55 8.24 8.53 2kvsA8 VAL 29 HA -0.02 0.00 0.38 -0.75 4.13 3.74 2kvsA8 VAL 29 HB 0.18 -0.06 0.04 -0.04 2.12 2.24 2kvsA8 VAL 29 HG13 0.25 0.04 0.01 -0.04 0.97 1.22 2kvsA8 VAL 29 HG23 0.32 0.02 -0.04 -0.04 0.95 1.22 2kvsA8 SER 30 H 0.08 0.36 -0.55 -0.55 8.46 7.81 2kvsA8 SER 30 HA -0.28 0.00 0.56 -0.75 4.49 4.02 2kvsA8 SER 30 HB2 -0.09 0.04 0.15 -0.04 3.95 4.00 2kvsA8 SER 30 HB3 0.02 0.26 0.20 -0.04 3.93 4.37 2kvsA8 GLU 31 H 0.01 0.46 -0.07 -0.55 8.60 8.45 2kvsA8 GLU 31 HA 0.00 0.05 0.62 -0.75 4.29 4.20 2kvsA8 GLU 31 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 2kvsA8 GLU 31 HB3 0.04 0.14 0.20 -0.04 1.99 2.32 2kvsA8 GLU 31 HG2 0.07 -0.03 -0.00 -0.04 2.34 2.34 2kvsA8 GLU 31 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.17 2kvsA8 ASP 32 H -0.12 0.61 0.02 -0.55 8.40 8.37 2kvsA8 ASP 32 HA -0.02 0.02 0.43 -0.75 4.63 4.31 2kvsA8 ASP 32 HB2 -0.07 -0.00 0.18 -0.04 2.71 2.78 2kvsA8 ASP 32 HB3 -0.03 -0.03 0.00 -0.04 2.70 2.60 2kvsA8 LYS 33 H -0.05 0.40 -0.42 -0.55 8.42 7.80 2kvsA8 LYS 33 HA -0.02 -0.06 0.54 -0.75 4.32 4.03 2kvsA8 LYS 33 HB2 -0.09 -0.07 0.16 -0.04 1.87 1.82 2kvsA8 LYS 33 HB3 -0.09 0.31 0.17 -0.04 1.79 2.14 2kvsA8 LYS 33 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.30 2kvsA8 LYS 33 HG3 -0.05 0.03 -0.28 -0.04 1.46 1.12 2kvsA8 LYS 33 HD2 -0.04 -0.03 0.17 -0.04 1.69 1.75 2kvsA8 LYS 33 HD3 -0.04 -0.03 0.09 -0.04 1.68 1.66 2kvsA8 LYS 33 HE2 -0.03 -0.05 0.05 -0.04 2.99 2.92 2kvsA8 LYS 33 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.92 2kvsA8 ALA 34 H -0.00 0.26 -0.30 -0.55 8.40 7.81 2kvsA8 ALA 34 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 2kvsA8 ALA 34 HB3 0.02 0.02 0.12 -0.04 1.41 1.54 2kvsA8 PHE 35 H 0.14 0.19 -0.52 -0.55 8.34 7.60 2kvsA8 PHE 35 HA -0.02 0.11 0.71 -0.75 4.62 4.67 2kvsA8 PHE 35 HB2 -0.02 -0.05 0.01 -0.04 3.15 3.06 2kvsA8 PHE 35 HB3 -0.03 0.06 0.10 -0.04 3.06 3.14 2kvsA8 PHE 35 HD2 -0.01 -0.03 -0.18 -0.04 7.28 7.02 2kvsA8 PHE 35 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.28 2kvsA8 PHE 35 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.24 2kvsA8 PRO 36 HA -0.17 0.00 0.38 -0.51 4.44 4.14 2kvsA8 PRO 36 HB2 -0.41 0.00 0.21 -0.04 2.28 2.04 2kvsA8 PRO 36 HB3 -0.21 0.01 0.10 -0.04 2.02 1.88 2kvsA8 PRO 36 HG2 -0.36 0.00 0.10 -0.04 2.03 1.73 2kvsA8 PRO 36 HG3 -0.22 0.06 0.09 -0.04 2.03 1.92 2kvsA8 PRO 36 HD2 -1.37 0.05 0.17 -0.04 3.68 2.48 2kvsA8 PRO 36 HD3 -0.32 0.25 0.26 -0.04 3.65 3.80 2kvsA8 ARG 37 H -0.06 0.42 0.48 -0.55 8.46 8.75 2kvsA8 ARG 37 HA -0.03 0.18 0.82 -0.75 4.34 4.55 2kvsA8 ARG 37 HB2 -0.03 0.13 0.08 -0.04 1.90 2.03 2kvsA8 ARG 37 HB3 -0.17 -0.12 -0.05 -0.04 1.80 1.41 2kvsA8 ARG 37 HG2 -0.05 -0.05 -0.02 -0.04 1.67 1.51 2kvsA8 ARG 37 HG3 0.35 0.07 -0.27 -0.04 1.67 1.78 2kvsA8 ARG 37 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.12 2kvsA8 ARG 37 HD3 0.03 0.15 -0.03 -0.04 3.22 3.33 2kvsA8 LEU 38 H -0.06 0.09 0.15 -0.55 8.37 8.00 2kvsA8 LEU 38 HA -0.05 -0.01 0.29 -0.75 4.35 3.82 2kvsA8 LEU 38 HB2 -0.05 0.13 -0.14 -0.04 1.64 1.53 2kvsA8 LEU 38 HB3 -0.04 0.01 0.10 -0.04 1.64 1.67 2kvsA8 LEU 38 HG -0.05 -0.02 -0.01 -0.04 1.64 1.52 2kvsA8 LEU 38 HD13 -0.08 0.00 -0.19 -0.04 0.93 0.62 2kvsA8 LEU 38 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2kvsA8 GLU 39 H -0.05 0.13 -0.00 -0.55 8.60 8.13 2kvsA8 GLU 39 HA -0.08 0.16 1.01 -0.75 4.29 4.62 2kvsA8 GLU 39 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.08 2kvsA8 GLU 39 HB3 -0.10 -0.04 -0.01 -0.04 1.99 1.80 2kvsA8 GLU 39 HG2 -0.15 0.05 -0.20 -0.04 2.34 2.01 2kvsA8 GLU 39 HG3 -0.14 0.02 -0.56 -0.04 2.34 1.62 2kvsA8 GLU 40 H -0.07 0.24 0.17 -0.55 8.60 8.40 2kvsA8 GLU 40 HA -0.06 -0.00 0.89 -0.75 4.29 4.36 2kvsA8 GLU 40 HB2 -0.04 0.25 -0.08 -0.04 2.09 2.19 2kvsA8 GLU 40 HB3 -0.05 0.01 0.07 -0.04 1.99 1.97 2kvsA8 GLU 40 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.18 2kvsA8 GLU 40 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25 2kvsA8 ARG 41 H -0.12 -0.01 0.12 -0.55 8.46 7.91 2kvsA8 ARG 41 HA -0.28 0.23 0.61 -0.75 4.34 4.15 2kvsA8 ARG 41 HB2 -0.08 0.03 0.11 -0.04 1.90 1.92 2kvsA8 ARG 41 HB3 -0.07 -0.27 0.21 -0.04 1.80 1.64 2kvsA8 ARG 41 HG2 -0.03 0.05 0.07 -0.04 1.67 1.71 2kvsA8 ARG 41 HG3 -0.04 0.07 0.05 -0.04 1.67 1.71 2kvsA8 ARG 41 HD2 -0.07 -0.12 -0.12 -0.04 3.22 2.87 2kvsA8 ARG 41 HD3 -0.05 0.04 0.09 -0.04 3.22 3.26 2kvsA8 HIS 42 H -0.06 0.05 0.18 -0.55 8.41 8.03 2kvsA8 HIS 42 HA -0.09 0.25 0.91 -0.75 4.63 4.95 2kvsA8 HIS 42 HB2 0.01 -0.01 0.10 -0.04 3.26 3.33 2kvsA8 HIS 42 HB3 -0.04 0.04 0.01 -0.04 3.20 3.17 2kvsA8 HIS 42 HD2 -0.04 -0.06 -0.10 -0.04 6.97 6.73 2kvsA8 HIS 42 HE1 0.12 0.06 -0.07 -0.04 7.75 7.82 2kvsA8 GLN 43 H 0.08 0.11 0.19 -0.55 8.47 8.30 2kvsA8 GLN 43 HA 0.02 0.13 0.39 -0.75 4.36 4.14 2kvsA8 GLN 43 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 2kvsA8 GLN 43 HB3 0.02 0.10 0.06 -0.04 2.02 2.15 2kvsA8 GLN 43 HG2 0.05 0.05 0.05 -0.04 2.40 2.51 2kvsA8 GLN 43 HG3 0.08 -0.08 0.13 -0.04 2.39 2.48 2kvsA8 GLN 43 HE21 0.05 -0.08 0.06 -0.04 6.97 6.96 2kvsA8 GLN 43 HE22 0.04 0.07 0.02 -0.04 7.69 7.77 2kvsA8 VAL 44 H -0.01 0.02 -0.20 -0.55 8.24 7.50 2kvsA8 VAL 44 HA 0.01 0.14 0.43 -0.75 4.13 3.97 2kvsA8 VAL 44 HB -0.01 0.02 0.07 -0.04 2.12 2.16 2kvsA8 VAL 44 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 2kvsA8 VAL 44 HG23 0.01 0.05 -0.05 -0.04 0.95 0.91 2kvsA8 ILE 45 H -0.07 0.09 -0.43 -0.55 8.25 7.29 2kvsA8 ILE 45 HA -0.04 0.09 0.43 -0.75 4.18 3.90 2kvsA8 ILE 45 HB -0.27 0.16 0.10 -0.04 1.89 1.83 2kvsA8 ILE 45 HG12 -0.16 0.03 -0.05 -0.04 1.49 1.27 2kvsA8 ILE 45 HG13 -0.14 -0.12 -0.14 -0.04 1.21 0.78 2kvsA8 ILE 45 HG23 -0.42 -0.00 -0.09 -0.04 0.93 0.38 2kvsA8 ILE 45 HD13 -0.17 0.01 -0.00 -0.04 0.88 0.67 2kvsA8 ARG 46 H -0.07 0.45 -0.13 -0.55 8.46 8.16 2kvsA8 ARG 46 HA -0.08 -0.00 0.34 -0.75 4.34 3.85 2kvsA8 ARG 46 HB2 -0.03 -0.00 0.08 -0.04 1.90 1.91 2kvsA8 ARG 46 HB3 -0.01 0.15 0.10 -0.04 1.80 2.00 2kvsA8 ARG 46 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.58 2kvsA8 ARG 46 HG3 -0.00 -0.01 0.00 -0.04 1.67 1.62 2kvsA8 ARG 46 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 2kvsA8 ARG 46 HD3 -0.01 0.01 -0.19 -0.04 3.22 2.99 2kvsA8 ALA 47 H 0.01 0.38 -0.36 -0.55 8.40 7.88 2kvsA8 ALA 47 HA 0.01 0.06 0.54 -0.75 4.34 4.21 2kvsA8 ALA 47 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 2kvsA8 TYR 48 H 0.12 0.42 -0.10 -0.55 8.29 8.18 2kvsA8 TYR 48 HA 0.03 0.06 0.40 -0.75 4.56 4.29 2kvsA8 TYR 48 HB2 0.00 0.07 0.11 -0.04 3.06 3.20 2kvsA8 TYR 48 HB3 -0.01 0.01 0.19 -0.04 2.98 3.12 2kvsA8 TYR 48 HD2 0.12 -0.00 -0.11 -0.04 7.15 7.12 2kvsA8 TYR 48 HE2 0.13 0.01 -0.04 -0.04 6.85 6.90 2kvsA8 VAL 49 H 0.07 0.71 -0.07 -0.55 8.24 8.40 2kvsA8 VAL 49 HA 0.17 -0.01 0.40 -0.75 4.13 3.94 2kvsA8 VAL 49 HB -0.31 -0.06 -0.01 -0.04 2.12 1.71 2kvsA8 VAL 49 HG13 -0.38 0.04 0.01 -0.04 0.97 0.60 2kvsA8 VAL 49 HG23 -0.08 0.04 0.06 -0.04 0.95 0.93 2kvsA8 MET 50 H -0.01 0.31 -0.28 -0.55 8.47 7.95 2kvsA8 MET 50 HA -0.02 0.03 0.38 -0.75 4.52 4.16 2kvsA8 MET 50 HB2 -0.01 0.13 0.07 -0.04 2.15 2.30 2kvsA8 MET 50 HB3 -0.01 -0.03 0.09 -0.04 2.03 2.03 2kvsA8 MET 50 HG2 -0.01 -0.12 0.03 -0.04 2.63 2.49 2kvsA8 MET 50 HG3 -0.01 0.32 0.16 -0.04 2.56 2.99 2kvsA8 MET 50 HE3 0.00 0.02 -0.02 -0.04 2.10 2.07 2kvsA8 SER 51 H -0.04 0.15 -0.70 -0.55 8.46 7.33 2kvsA8 SER 51 HA -0.05 0.09 0.61 -0.75 4.49 4.38 2kvsA8 SER 51 HB2 -0.06 -0.01 0.06 -0.04 3.95 3.90 2kvsA8 SER 51 HB3 -0.19 0.12 0.18 -0.04 3.93 4.00 2kvsA8 ASN 52 H -0.09 0.34 0.08 -0.55 8.53 8.32 2kvsA8 ASN 52 HA -0.16 0.14 0.59 -0.75 4.76 4.57 2kvsA8 ASN 52 HB2 -0.25 0.00 0.08 -0.04 2.88 2.66 2kvsA8 ASN 52 HB3 -0.30 -0.06 -0.00 -0.04 2.79 2.39 2kvsA8 ASN 52 HD21 -1.00 0.41 0.14 -0.04 7.03 6.54 2kvsA8 ASN 52 HD22 -0.83 -0.04 -0.01 -0.04 7.74 6.82 2kvsA8 TYR 53 H 0.27 0.41 0.12 -0.55 8.29 8.54 2kvsA8 TYR 53 HA -0.02 0.01 0.54 -0.75 4.56 4.34 2kvsA8 TYR 53 HB2 -0.01 0.17 0.09 -0.04 3.06 3.27 2kvsA8 TYR 53 HB3 0.00 -0.14 -0.04 -0.04 2.98 2.76 2kvsA8 TYR 53 HD2 0.03 -0.00 0.07 -0.04 7.15 7.21 2kvsA8 TYR 53 HE2 0.35 0.01 -0.07 -0.04 6.85 7.10 2kvsA8 THR 54 H -0.01 0.06 0.17 -0.55 8.28 7.96 2kvsA8 THR 54 HA -0.04 0.20 0.39 -0.75 4.39 4.18 2kvsA8 THR 54 HB -0.04 0.10 0.09 -0.04 4.32 4.42 2kvsA8 THR 54 HG23 -0.03 -0.05 0.14 -0.04 1.22 1.24 2kvsA8 ASP 55 H 0.01 0.04 0.07 -0.55 8.40 7.97 2kvsA8 ASP 55 HA 0.00 0.15 0.39 -0.75 4.63 4.42 2kvsA8 ASP 55 HB2 0.02 0.02 0.06 -0.04 2.71 2.77 2kvsA8 ASP 55 HB3 0.03 -0.14 0.03 -0.04 2.70 2.58 2kvsA8 HIS 56 H 0.16 0.22 0.20 -0.55 8.41 8.44 2kvsA8 HIS 56 HA 0.03 0.16 0.49 -0.75 4.63 4.56 2kvsA8 HIS 56 HB2 0.02 0.00 0.16 -0.04 3.26 3.40 2kvsA8 HIS 56 HB3 0.02 0.01 0.09 -0.04 3.20 3.28 2kvsA8 HIS 56 HD2 0.01 -0.03 0.11 -0.04 6.97 7.01 2kvsA8 HIS 56 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 2kvsA8 GLN 57 H 0.10 0.14 -0.10 -0.55 8.47 8.06 2kvsA8 GLN 57 HA 0.11 0.08 0.45 -0.75 4.36 4.25 2kvsA8 GLN 57 HB2 -0.03 0.01 0.01 -0.04 2.15 2.10 2kvsA8 GLN 57 HB3 -0.10 0.05 0.10 -0.04 2.02 2.02 2kvsA8 GLN 57 HG2 0.04 -0.05 0.01 -0.04 2.40 2.36 2kvsA8 GLN 57 HG3 -0.05 0.06 0.01 -0.04 2.39 2.37 2kvsA8 GLN 57 HE21 0.10 -0.13 -0.26 -0.04 6.97 6.64 2kvsA8 GLN 57 HE22 0.11 0.06 -0.11 -0.04 7.69 7.71 2kvsA8 LEU 58 H 0.06 0.16 -0.91 -0.55 8.37 7.13 2kvsA8 LEU 58 HA 0.07 0.18 0.82 -0.75 4.35 4.67 2kvsA8 LEU 58 HB2 0.12 0.23 0.01 -0.04 1.64 1.96 2kvsA8 LEU 58 HB3 0.22 0.02 -0.01 -0.04 1.64 1.83 2kvsA8 LEU 58 HG 0.05 -0.13 -0.16 -0.04 1.64 1.36 2kvsA8 LEU 58 HD13 0.12 -0.03 0.02 -0.04 0.93 1.00 2kvsA8 LEU 58 HD23 0.09 0.04 -0.05 -0.04 0.89 0.94 2kvsA8 ILE 59 H 0.02 0.35 0.03 -0.55 8.25 8.10 2kvsA8 ILE 59 HA -0.07 0.08 0.45 -0.75 4.18 3.88 2kvsA8 ILE 59 HB -0.01 -0.07 0.19 -0.04 1.89 1.95 2kvsA8 ILE 59 HG12 -0.00 0.05 -0.29 -0.04 1.49 1.21 2kvsA8 ILE 59 HG13 0.00 0.04 -0.11 -0.04 1.21 1.10 2kvsA8 ILE 59 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.73 2kvsA8 ILE 59 HD13 -0.09 0.09 -0.04 -0.04 0.88 0.80 2kvsA8 GLU 60 H 0.06 0.55 0.24 -0.55 8.60 8.91 2kvsA8 GLU 60 HA 0.05 0.03 0.37 -0.75 4.29 3.99 2kvsA8 GLU 60 HB2 0.11 0.01 0.13 -0.04 2.09 2.30 2kvsA8 GLU 60 HB3 0.10 0.06 0.03 -0.04 1.99 2.14 2kvsA8 GLU 60 HG2 0.06 -0.02 -0.19 -0.04 2.34 2.16 2kvsA8 GLU 60 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 2kvsA8 THR 61 H 0.09 0.15 -0.54 -0.55 8.28 7.43 2kvsA8 THR 61 HA 0.05 0.05 0.45 -0.75 4.39 4.19 2kvsA8 THR 61 HB 0.12 0.11 -0.12 -0.04 4.32 4.39 2kvsA8 THR 61 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.16 2kvsA8 THR 62 H 0.06 0.35 -0.32 -0.55 8.28 7.82 2kvsA8 THR 62 HA 0.31 0.01 0.46 -0.75 4.39 4.42 2kvsA8 THR 62 HB -0.06 0.17 0.20 -0.04 4.32 4.58 2kvsA8 THR 62 HG23 -0.33 -0.02 -0.15 -0.04 1.22 0.67 2kvsA8 ASN 63 H 0.03 0.68 -0.04 -0.55 8.53 8.66 2kvsA8 ASN 63 HA 0.02 -0.01 0.41 -0.75 4.76 4.43 2kvsA8 ASN 63 HB2 0.04 0.09 0.15 -0.04 2.88 3.12 2kvsA8 ASN 63 HB3 0.03 -0.02 0.02 -0.04 2.79 2.77 2kvsA8 ASN 63 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.93 2kvsA8 ASN 63 HD22 0.02 0.02 -0.12 -0.04 7.74 7.62 2kvsA8 ARG 64 H 0.06 0.69 -0.19 -0.55 8.46 8.46 2kvsA8 ARG 64 HA 0.05 -0.00 0.43 -0.75 4.34 4.06 2kvsA8 ARG 64 HB2 0.03 0.07 0.13 -0.04 1.90 2.09 2kvsA8 ARG 64 HB3 0.03 0.10 0.14 -0.04 1.80 2.04 2kvsA8 ARG 64 HG2 0.06 -0.07 -0.02 -0.04 1.67 1.59 2kvsA8 ARG 64 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 2kvsA8 ARG 64 HD2 -0.00 0.02 -0.10 -0.04 3.22 3.10 2kvsA8 ARG 64 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2kvsA8 ALA 65 H 0.15 0.60 -0.18 -0.55 8.40 8.42 2kvsA8 ALA 65 HA 0.36 0.01 0.40 -0.75 4.34 4.36 2kvsA8 ALA 65 HB3 0.35 0.03 0.11 -0.04 1.41 1.86 2kvsA8 ILE 66 H 0.15 0.63 -0.17 -0.55 8.25 8.30 2kvsA8 ILE 66 HA 0.01 -0.00 0.48 -0.75 4.18 3.92 2kvsA8 ILE 66 HB 0.04 0.16 0.17 -0.04 1.89 2.21 2kvsA8 ILE 66 HG12 0.08 0.36 0.06 -0.04 1.49 1.94 2kvsA8 ILE 66 HG13 -0.03 -0.07 -0.05 -0.04 1.21 1.02 2kvsA8 ILE 66 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 2kvsA8 ILE 66 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.78 2kvsA8 SER 67 H 0.03 0.66 -0.04 -0.55 8.46 8.56 2kvsA8 SER 67 HA -0.00 -0.01 0.40 -0.75 4.49 4.13 2kvsA8 SER 67 HB2 0.03 0.09 0.20 -0.04 3.95 4.23 2kvsA8 SER 67 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 2kvsA8 LEU 68 H 0.00 0.73 -0.07 -0.55 8.37 8.49 2kvsA8 LEU 68 HA -0.00 0.01 0.45 -0.75 4.35 4.06 2kvsA8 LEU 68 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 2kvsA8 LEU 68 HB3 0.19 -0.02 0.01 -0.04 1.64 1.77 2kvsA8 LEU 68 HG 0.09 0.17 0.07 -0.04 1.64 1.92 2kvsA8 LEU 68 HD13 0.19 -0.02 -0.06 -0.04 0.93 1.01 2kvsA8 LEU 68 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 2kvsA8 TYR 69 H -0.35 0.56 -0.15 -0.55 8.29 7.80 2kvsA8 TYR 69 HA -0.67 0.02 0.46 -0.75 4.56 3.62 2kvsA8 TYR 69 HB2 -0.92 0.03 0.16 -0.04 3.06 2.28 2kvsA8 TYR 69 HB3 -0.39 0.07 0.27 -0.04 2.98 2.88 2kvsA8 TYR 69 HD2 -0.34 0.00 -0.03 -0.04 7.15 6.75 2kvsA8 TYR 69 HE2 -0.21 -0.01 -0.05 -0.04 6.85 6.54 2kvsA8 MET 70 H -0.06 0.73 -0.05 -0.55 8.47 8.54 2kvsA8 MET 70 HA -0.25 0.01 0.44 -0.75 4.52 3.97 2kvsA8 MET 70 HB2 -0.04 0.09 0.17 -0.04 2.15 2.33 2kvsA8 MET 70 HB3 -0.05 -0.04 0.03 -0.04 2.03 1.93 2kvsA8 MET 70 HG2 0.09 0.05 0.09 -0.04 2.63 2.81 2kvsA8 MET 70 HG3 0.02 -0.05 -0.03 -0.04 2.56 2.46 2kvsA8 MET 70 HE3 0.02 0.00 -0.01 -0.04 2.10 2.06 2kvsA8 ALA 71 H -0.09 0.69 -0.06 -0.55 8.40 8.40 2kvsA8 ALA 71 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 2kvsA8 ALA 71 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2kvsA8 ASN 72 H -0.10 0.68 -0.16 -0.55 8.53 8.41 2kvsA8 ASN 72 HA 0.07 0.01 0.48 -0.75 4.76 4.57 2kvsA8 ASN 72 HB2 -0.02 0.04 0.13 -0.04 2.88 3.00 2kvsA8 ASN 72 HB3 -0.15 0.08 0.11 -0.04 2.79 2.79 2kvsA8 ASN 72 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 2kvsA8 ASN 72 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 2kvsA8 LEU 73 H -0.31 0.50 -0.19 -0.55 8.37 7.82 2kvsA8 LEU 73 HA -0.30 0.04 0.52 -0.75 4.35 3.85 2kvsA8 LEU 73 HB2 -0.60 0.05 0.13 -0.04 1.64 1.19 2kvsA8 LEU 73 HB3 -0.37 0.08 0.21 -0.04 1.64 1.51 2kvsA8 LEU 73 HG -0.45 0.00 -0.18 -0.04 1.64 0.97 2kvsA8 LEU 73 HD13 -0.15 -0.01 0.03 -0.04 0.93 0.76 2kvsA8 LEU 73 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 2kvsA8 GLU 74 H -0.25 0.69 -0.03 -0.55 8.60 8.47 2kvsA8 GLU 74 HA -0.19 0.05 0.48 -0.75 4.29 3.88 2kvsA8 GLU 74 HB2 -0.22 0.08 0.14 -0.04 2.09 2.05 2kvsA8 GLU 74 HB3 -0.13 -0.05 0.03 -0.04 1.99 1.81 2kvsA8 GLU 74 HG2 -0.11 0.31 0.06 -0.04 2.34 2.55 2kvsA8 GLU 74 HG3 -0.07 -0.07 -0.02 -0.04 2.34 2.15 2kvsA8 HIS 75 H -0.17 0.59 -0.13 -0.55 8.41 8.16 2kvsA8 HIS 75 HA -0.29 -0.00 0.52 -0.75 4.63 4.10 2kvsA8 HIS 75 HB2 -0.12 0.10 0.20 -0.04 3.26 3.39 2kvsA8 HIS 75 HB3 -0.13 -0.04 0.01 -0.04 3.20 3.00 2kvsA8 HIS 75 HD2 -0.00 -0.02 0.04 -0.04 6.97 6.94 2kvsA8 HIS 75 HE1 -0.03 -0.07 -0.03 -0.04 7.75 7.58 2kvsA8 HIS 76 H -0.10 0.39 -0.38 -0.55 8.41 7.78 2kvsA8 HIS 76 HA -0.11 0.00 0.47 -0.75 4.63 4.23 2kvsA8 HIS 76 HB2 -0.13 0.03 0.15 -0.04 3.26 3.27 2kvsA8 HIS 76 HB3 -0.27 0.14 0.15 -0.04 3.20 3.19 2kvsA8 HIS 76 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2kvsA8 HIS 76 HE1 0.02 -0.04 0.03 -0.04 7.75 7.71 2kvsA8 HIS 77 H -0.22 0.16 -0.74 -0.55 8.41 7.07 2kvsA8 HIS 77 HA -0.07 0.07 0.76 -0.75 4.63 4.64 2kvsA8 HIS 77 HB2 -0.06 0.13 0.22 -0.04 3.26 3.51 2kvsA8 HIS 77 HB3 0.02 0.00 -0.01 -0.04 3.20 3.17 2kvsA8 HIS 77 HD2 0.01 0.01 -0.11 -0.04 6.97 6.84 2kvsA8 HIS 77 HE1 -0.02 -0.09 -0.10 -0.04 7.75 7.50 2kvsA8 HIS 78 H -0.06 0.58 0.09 -0.55 8.41 8.48 2kvsA8 HIS 78 HA 0.03 -0.03 0.37 -0.75 4.63 4.25 2kvsA8 HIS 78 HB2 0.05 0.27 0.17 -0.04 3.26 3.71 2kvsA8 HIS 78 HB3 0.04 -0.11 0.03 -0.04 3.20 3.11 2kvsA8 HIS 78 HD2 0.05 -0.10 0.06 -0.04 6.97 6.94 2kvsA8 HIS 78 HE1 0.03 -0.09 -0.02 -0.04 7.75 7.63 2kvsA8 HIS 79 H 0.24 0.70 -0.35 -0.55 8.41 8.46 2kvsA8 HIS 79 HA 0.07 -0.05 0.41 -0.75 4.63 4.30 2kvsA8 HIS 79 HB2 0.04 0.02 0.12 -0.04 3.26 3.40 2kvsA8 HIS 79 HB3 0.03 0.04 0.13 -0.04 3.20 3.36 2kvsA8 HIS 79 HD2 0.02 -0.02 0.00 -0.04 6.97 6.94 2kvsA8 HIS 79 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.59 2kvsA8 HIS 80 H -0.11 0.13 0.18 -0.55 8.41 8.07 2kvsA8 HIS 80 HA -0.15 0.02 0.20 -0.75 4.63 3.95 2kvsA8 HIS 80 HB2 -0.46 -0.04 -0.11 -0.04 3.26 2.62 2kvsA8 HIS 80 HB3 -0.25 0.17 -0.10 -0.04 3.20 2.98 2kvsA8 HIS 80 HD2 -0.06 0.02 0.02 -0.04 6.97 6.91 2kvsA8 HIS 80 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.65