============================================================================= 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 2.109 1.685 -0.658 -99.200 -91.000 TYR 9 0.840 9.616 2.105 -5.476 -99.200 -91.000 PHE 11 1.000 -1.865 1.533 -7.035 -99.200 -91.000 PHE 15 1.000 -1.807 6.975 -8.575 -99.200 -91.000 PHE 22 1.000 -3.127 9.859 -4.269 -99.200 -91.000 HIS 28 0.900 8.656 9.750 4.833 -99.200 -91.000 PHE 35 1.000 14.375 1.674 11.547 -99.200 -91.000 HIS 42 0.900 0.153 -6.727 -1.467 -99.200 -91.000 TYR 48 0.840 5.399 -3.862 9.326 -99.200 -91.000 TYR 53 0.840 5.391 7.417 8.897 -99.200 -91.000 HIS 56 0.900 -8.328 10.003 6.348 -99.200 -91.000 TYR 69 0.840 -0.831 -3.819 -6.070 -99.200 -91.000 HIS 75 0.900 -12.532 -8.335 -11.506 -99.200 -91.000 HIS 76 0.900 -6.882 -8.290 -12.838 -99.200 -91.000 HIS 77 0.900 -6.733 -17.617 -9.039 -99.200 -91.000 HIS 78 0.900 -14.617 -15.745 -11.145 -99.200 -91.000 HIS 79 0.900 -8.015 -16.241 -15.089 -99.200 -91.000 HIS 80 0.900 -12.733 -10.569 -17.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA5 MET 1 HA -0.02 -0.11 0.15 -0.75 4.52 3.79 2kvsA5 MET 1 HB2 -0.01 0.00 0.10 -0.04 2.15 2.21 2kvsA5 MET 1 HB3 -0.01 -0.02 -0.04 -0.04 2.03 1.92 2kvsA5 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 2kvsA5 MET 1 HG3 -0.01 0.01 0.00 -0.04 2.56 2.52 2kvsA5 MET 1 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 2kvsA5 ALA 2 H -0.01 0.09 -0.11 -0.55 8.40 7.82 2kvsA5 ALA 2 HA -0.01 0.10 0.49 -0.75 4.34 4.17 2kvsA5 ALA 2 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2kvsA5 GLY 3 H -0.01 0.22 -0.01 -0.55 8.43 8.09 2kvsA5 GLY 3 HA2 -0.01 0.06 0.36 -0.51 4.01 3.92 2kvsA5 GLY 3 HA3 -0.01 0.07 0.54 -0.51 4.01 4.10 2kvsA5 ASP 4 H -0.01 0.54 -0.17 -0.55 8.40 8.21 2kvsA5 ASP 4 HA -0.01 -0.03 0.30 -0.75 4.63 4.14 2kvsA5 ASP 4 HB2 -0.01 0.17 -0.14 -0.04 2.71 2.69 2kvsA5 ASP 4 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 2kvsA5 PRO 5 HA -0.01 0.18 0.42 -0.51 4.44 4.52 2kvsA5 PRO 5 HB2 -0.05 -0.13 0.09 -0.04 2.28 2.15 2kvsA5 PRO 5 HB3 -0.05 0.09 0.14 -0.04 2.02 2.15 2kvsA5 PRO 5 HG2 -0.01 -0.09 0.15 -0.04 2.03 2.04 2kvsA5 PRO 5 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 2kvsA5 PRO 5 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 2kvsA5 PRO 5 HD3 -0.02 0.12 0.06 -0.04 3.65 3.77 2kvsA5 MET 6 H 0.03 0.13 0.00 -0.55 8.47 8.09 2kvsA5 MET 6 HA 0.13 -0.02 0.26 -0.75 4.52 4.14 2kvsA5 MET 6 HB2 0.10 0.29 -0.19 -0.04 2.15 2.31 2kvsA5 MET 6 HB3 0.20 -0.06 0.13 -0.04 2.03 2.26 2kvsA5 MET 6 HG2 -0.07 -0.02 -0.05 -0.04 2.63 2.46 2kvsA5 MET 6 HG3 -0.01 -0.04 -0.41 -0.04 2.56 2.06 2kvsA5 MET 6 HE3 -0.08 -0.00 -0.04 -0.04 2.10 1.93 2kvsA5 THR 7 H 0.06 0.05 -0.46 -0.55 8.28 7.38 2kvsA5 THR 7 HA 0.06 0.18 0.34 -0.75 4.39 4.21 2kvsA5 THR 7 HB -0.38 0.05 0.01 -0.04 4.32 3.96 2kvsA5 THR 7 HG23 -0.07 0.02 0.02 -0.04 1.22 1.15 2kvsA5 PHE 8 H 0.33 0.11 -0.04 -0.55 8.34 8.19 2kvsA5 PHE 8 HA 0.36 0.09 0.37 -0.75 4.62 4.68 2kvsA5 PHE 8 HB2 0.22 0.02 0.06 -0.04 3.15 3.41 2kvsA5 PHE 8 HB3 0.19 -0.03 0.02 -0.04 3.06 3.20 2kvsA5 PHE 8 HD2 0.16 -0.01 -0.13 -0.04 7.28 7.27 2kvsA5 PHE 8 HE2 0.11 0.09 0.01 -0.04 7.38 7.54 2kvsA5 PHE 8 HZ 0.10 0.00 -0.12 -0.04 7.32 7.26 2kvsA5 TYR 9 H 0.42 -0.00 -0.48 -0.55 8.29 7.68 2kvsA5 TYR 9 HA 0.07 0.03 0.35 -0.75 4.56 4.26 2kvsA5 TYR 9 HB2 0.15 -0.03 0.02 -0.04 3.06 3.16 2kvsA5 TYR 9 HB3 0.11 0.15 0.11 -0.04 2.98 3.31 2kvsA5 TYR 9 HD2 0.07 0.02 -0.07 -0.04 7.15 7.13 2kvsA5 TYR 9 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 2kvsA5 ASN 10 H 0.23 0.63 -0.04 -0.55 8.53 8.81 2kvsA5 ASN 10 HA -0.08 0.01 0.37 -0.75 4.76 4.30 2kvsA5 ASN 10 HB2 0.14 0.05 0.13 -0.04 2.88 3.16 2kvsA5 ASN 10 HB3 0.17 0.09 0.19 -0.04 2.79 3.19 2kvsA5 ASN 10 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.01 2kvsA5 ASN 10 HD22 0.12 -0.01 -0.01 -0.04 7.74 7.80 2kvsA5 PHE 11 H 0.28 0.47 -0.22 -0.55 8.34 8.31 2kvsA5 PHE 11 HA 0.02 0.05 0.44 -0.75 4.62 4.37 2kvsA5 PHE 11 HB2 0.30 0.01 0.09 -0.04 3.15 3.50 2kvsA5 PHE 11 HB3 0.02 0.09 0.18 -0.04 3.06 3.30 2kvsA5 PHE 11 HD2 -0.13 0.02 -0.06 -0.04 7.28 7.07 2kvsA5 PHE 11 HE2 -0.10 -0.00 -0.03 -0.04 7.38 7.21 2kvsA5 PHE 11 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2kvsA5 ILE 12 H -0.01 0.55 -0.03 -0.55 8.25 8.21 2kvsA5 ILE 12 HA 0.17 -0.00 0.27 -0.75 4.18 3.86 2kvsA5 ILE 12 HB -0.32 0.02 0.09 -0.04 1.89 1.64 2kvsA5 ILE 12 HG12 0.04 -0.04 -0.03 -0.04 1.49 1.41 2kvsA5 ILE 12 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.19 2kvsA5 ILE 12 HG23 -0.12 0.04 0.01 -0.04 0.93 0.82 2kvsA5 ILE 12 HD13 0.19 -0.03 0.05 -0.04 0.88 1.05 2kvsA5 MET 13 H -0.20 0.44 -0.37 -0.55 8.47 7.80 2kvsA5 MET 13 HA -0.15 -0.01 0.30 -0.75 4.52 3.91 2kvsA5 MET 13 HB2 -0.23 0.15 0.06 -0.04 2.15 2.10 2kvsA5 MET 13 HB3 -0.19 -0.04 0.00 -0.04 2.03 1.76 2kvsA5 MET 13 HG2 -0.51 -0.07 0.01 -0.04 2.63 2.02 2kvsA5 MET 13 HG3 -0.67 0.46 0.06 -0.04 2.56 2.37 2kvsA5 MET 13 HE3 -0.13 -0.01 0.02 -0.04 2.10 1.94 2kvsA5 GLY 14 H -0.30 0.39 -0.34 -0.55 8.43 7.63 2kvsA5 GLY 14 HA2 -0.28 0.05 0.37 -0.51 4.01 3.64 2kvsA5 GLY 14 HA3 -0.56 0.08 0.31 -0.51 4.01 3.33 2kvsA5 PHE 15 H -0.17 0.48 -0.32 -0.55 8.34 7.78 2kvsA5 PHE 15 HA -0.14 0.12 0.58 -0.75 4.62 4.42 2kvsA5 PHE 15 HB2 -0.08 0.11 -0.01 -0.04 3.15 3.14 2kvsA5 PHE 15 HB3 -0.15 -0.13 0.10 -0.04 3.06 2.84 2kvsA5 PHE 15 HD2 -0.34 0.04 0.03 -0.04 7.28 6.97 2kvsA5 PHE 15 HE2 -0.72 0.02 -0.05 -0.04 7.38 6.59 2kvsA5 PHE 15 HZ -0.40 -0.00 -0.03 -0.04 7.32 6.86 2kvsA5 GLN 16 H -0.03 0.45 -0.34 -0.55 8.47 8.01 2kvsA5 GLN 16 HA 0.06 -0.03 0.59 -0.75 4.36 4.24 2kvsA5 GLN 16 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2kvsA5 GLN 16 HB3 -0.02 0.10 0.04 -0.04 2.02 2.09 2kvsA5 GLN 16 HG2 0.05 -0.03 0.19 -0.04 2.40 2.56 2kvsA5 GLN 16 HG3 0.02 -0.02 0.00 -0.04 2.39 2.35 2kvsA5 GLN 16 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.89 2kvsA5 GLN 16 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2kvsA5 ASN 17 H -0.05 0.18 -0.40 -0.55 8.53 7.72 2kvsA5 ASN 17 HA -0.03 0.03 0.28 -0.75 4.76 4.29 2kvsA5 ASN 17 HB2 -0.08 0.07 0.11 -0.04 2.88 2.93 2kvsA5 ASN 17 HB3 -0.06 -0.01 0.03 -0.04 2.79 2.71 2kvsA5 ASN 17 HD21 -0.03 -0.01 -0.27 -0.04 7.03 6.68 2kvsA5 ASN 17 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.59 2kvsA5 ASP 18 H 0.02 0.15 -0.46 -0.55 8.40 7.56 2kvsA5 ASP 18 HA 0.01 0.20 0.85 -0.75 4.63 4.94 2kvsA5 ASP 18 HB2 0.02 -0.01 -0.08 -0.04 2.71 2.60 2kvsA5 ASP 18 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 2kvsA5 ASN 19 H 0.02 0.14 0.09 -0.55 8.53 8.23 2kvsA5 ASN 19 HA 0.03 0.08 0.51 -0.75 4.76 4.63 2kvsA5 ASN 19 HB2 0.02 -0.01 0.22 -0.04 2.88 3.07 2kvsA5 ASN 19 HB3 0.02 0.00 0.08 -0.04 2.79 2.85 2kvsA5 ASN 19 HD21 0.01 -0.01 0.06 -0.04 7.03 7.05 2kvsA5 ASN 19 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 2kvsA5 THR 20 H 0.07 0.38 0.39 -0.55 8.28 8.56 2kvsA5 THR 20 HA 0.08 0.23 0.80 -0.75 4.39 4.74 2kvsA5 THR 20 HB 0.29 -0.06 0.15 -0.04 4.32 4.66 2kvsA5 THR 20 HG23 0.11 0.03 -0.28 -0.04 1.22 1.04 2kvsA5 PRO 21 HA -0.07 0.10 0.47 -0.51 4.44 4.43 2kvsA5 PRO 21 HB2 -0.46 0.03 0.03 -0.04 2.28 1.84 2kvsA5 PRO 21 HB3 -0.19 0.03 0.09 -0.04 2.02 1.91 2kvsA5 PRO 21 HG2 -0.11 0.08 0.10 -0.04 2.03 2.05 2kvsA5 PRO 21 HG3 -0.06 0.08 0.09 -0.04 2.03 2.09 2kvsA5 PRO 21 HD2 0.08 0.12 0.25 -0.04 3.68 4.08 2kvsA5 PRO 21 HD3 0.03 0.23 0.19 -0.04 3.65 4.05 2kvsA5 PHE 22 H 0.04 0.17 -0.20 -0.55 8.34 7.80 2kvsA5 PHE 22 HA -0.04 0.06 0.46 -0.75 4.62 4.35 2kvsA5 PHE 22 HB2 0.00 0.09 0.03 -0.04 3.15 3.23 2kvsA5 PHE 22 HB3 -0.09 0.05 0.02 -0.04 3.06 2.99 2kvsA5 PHE 22 HD2 -0.17 -0.00 0.05 -0.04 7.28 7.12 2kvsA5 PHE 22 HE2 -0.15 0.03 0.02 -0.04 7.38 7.24 2kvsA5 PHE 22 HZ -0.14 0.02 0.00 -0.04 7.32 7.16 2kvsA5 GLY 23 H 0.18 0.11 -0.26 -0.55 8.43 7.91 2kvsA5 GLY 23 HA2 0.10 0.03 0.41 -0.51 4.01 4.04 2kvsA5 GLY 23 HA3 0.08 0.20 0.38 -0.51 4.01 4.17 2kvsA5 ILE 24 H 0.04 0.42 -0.13 -0.55 8.25 8.02 2kvsA5 ILE 24 HA 0.04 0.08 0.48 -0.75 4.18 4.02 2kvsA5 ILE 24 HB -0.02 0.09 0.12 -0.04 1.89 2.04 2kvsA5 ILE 24 HG12 0.01 0.15 0.03 -0.04 1.49 1.65 2kvsA5 ILE 24 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 2kvsA5 ILE 24 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2kvsA5 ILE 24 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2kvsA5 LEU 25 H 0.01 0.46 -0.22 -0.55 8.37 8.08 2kvsA5 LEU 25 HA 0.03 0.00 0.49 -0.75 4.35 4.12 2kvsA5 LEU 25 HB2 -0.03 0.04 0.13 -0.04 1.64 1.74 2kvsA5 LEU 25 HB3 0.07 0.16 0.20 -0.04 1.64 2.03 2kvsA5 LEU 25 HG 0.10 -0.02 -0.01 -0.04 1.64 1.66 2kvsA5 LEU 25 HD13 0.30 -0.01 -0.26 -0.04 0.93 0.92 2kvsA5 LEU 25 HD23 0.03 -0.02 0.04 -0.04 0.89 0.90 2kvsA5 ALA 26 H 0.09 0.71 -0.05 -0.55 8.40 8.61 2kvsA5 ALA 26 HA 0.12 -0.04 0.31 -0.75 4.34 3.98 2kvsA5 ALA 26 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 2kvsA5 GLU 27 H 0.08 0.59 -0.23 -0.55 8.60 8.50 2kvsA5 GLU 27 HA 0.08 0.03 0.35 -0.75 4.29 4.00 2kvsA5 GLU 27 HB2 0.06 0.07 0.12 -0.04 2.09 2.30 2kvsA5 GLU 27 HB3 0.08 0.08 0.16 -0.04 1.99 2.28 2kvsA5 GLU 27 HG2 0.08 -0.01 -0.23 -0.04 2.34 2.14 2kvsA5 GLU 27 HG3 0.06 -0.01 0.01 -0.04 2.34 2.36 2kvsA5 HIS 28 H 0.17 0.45 -0.27 -0.55 8.41 8.22 2kvsA5 HIS 28 HA 0.04 0.05 0.44 -0.75 4.63 4.41 2kvsA5 HIS 28 HB2 0.01 0.06 0.13 -0.04 3.26 3.42 2kvsA5 HIS 28 HB3 -0.01 0.04 0.17 -0.04 3.20 3.37 2kvsA5 HIS 28 HD2 -0.12 -0.01 -0.12 -0.04 6.97 6.68 2kvsA5 HIS 28 HE1 0.11 0.02 -0.03 -0.04 7.75 7.81 2kvsA5 VAL 29 H 0.18 0.68 0.03 -0.55 8.24 8.59 2kvsA5 VAL 29 HA 0.08 -0.02 0.40 -0.75 4.13 3.85 2kvsA5 VAL 29 HB 0.27 -0.08 0.01 -0.04 2.12 2.29 2kvsA5 VAL 29 HG13 0.25 0.02 0.01 -0.04 0.97 1.21 2kvsA5 VAL 29 HG23 0.31 0.05 -0.07 -0.04 0.95 1.20 2kvsA5 SER 30 H 0.15 0.51 -0.33 -0.55 8.46 8.24 2kvsA5 SER 30 HA 0.09 -0.03 0.48 -0.75 4.49 4.27 2kvsA5 SER 30 HB2 0.36 -0.04 0.07 -0.04 3.95 4.30 2kvsA5 SER 30 HB3 0.14 0.15 0.06 -0.04 3.93 4.23 2kvsA5 GLU 31 H -0.01 0.20 -0.57 -0.55 8.60 7.67 2kvsA5 GLU 31 HA -0.04 0.11 0.79 -0.75 4.29 4.39 2kvsA5 GLU 31 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 2kvsA5 GLU 31 HB3 -0.12 -0.04 0.27 -0.04 1.99 2.06 2kvsA5 GLU 31 HG2 -0.08 0.20 -0.13 -0.04 2.34 2.29 2kvsA5 GLU 31 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 2kvsA5 ASP 32 H -0.24 0.44 0.22 -0.55 8.40 8.28 2kvsA5 ASP 32 HA -0.16 -0.02 0.36 -0.75 4.63 4.06 2kvsA5 ASP 32 HB2 -0.02 0.12 -0.09 -0.04 2.71 2.68 2kvsA5 ASP 32 HB3 -0.06 0.27 0.04 -0.04 2.70 2.91 2kvsA5 LYS 33 H -0.04 0.10 0.12 -0.55 8.42 8.05 2kvsA5 LYS 33 HA -0.15 0.18 0.62 -0.75 4.32 4.22 2kvsA5 LYS 33 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 2kvsA5 LYS 33 HB3 -0.14 -0.02 0.01 -0.04 1.79 1.60 2kvsA5 LYS 33 HG2 -0.44 0.05 0.09 -0.04 1.46 1.12 2kvsA5 LYS 33 HG3 -0.09 0.02 0.08 -0.04 1.46 1.43 2kvsA5 LYS 33 HD2 0.11 -0.02 0.00 -0.04 1.69 1.74 2kvsA5 LYS 33 HD3 0.45 -0.01 -0.02 -0.04 1.68 2.06 2kvsA5 LYS 33 HE2 0.18 0.02 0.00 -0.04 2.99 3.15 2kvsA5 LYS 33 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 2kvsA5 ALA 34 H -0.18 -0.02 -0.47 -0.55 8.40 7.18 2kvsA5 ALA 34 HA -0.15 0.06 0.24 -0.75 4.34 3.73 2kvsA5 ALA 34 HB3 -0.20 0.07 0.04 -0.04 1.41 1.28 2kvsA5 PHE 35 H -0.06 0.05 0.01 -0.55 8.34 7.79 2kvsA5 PHE 35 HA -0.05 0.30 0.85 -0.75 4.62 4.97 2kvsA5 PHE 35 HB2 -0.07 -0.11 -0.00 -0.04 3.15 2.93 2kvsA5 PHE 35 HB3 -0.08 0.04 -0.13 -0.04 3.06 2.85 2kvsA5 PHE 35 HD2 -0.04 -0.03 -0.04 -0.04 7.28 7.14 2kvsA5 PHE 35 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.25 2kvsA5 PHE 35 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 2kvsA5 PRO 36 HA -0.01 0.04 0.73 -0.51 4.44 4.69 2kvsA5 PRO 36 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.30 2kvsA5 PRO 36 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 2kvsA5 PRO 36 HG2 0.02 0.03 0.15 -0.04 2.03 2.19 2kvsA5 PRO 36 HG3 0.02 0.09 0.07 -0.04 2.03 2.16 2kvsA5 PRO 36 HD2 0.15 0.11 0.17 -0.04 3.68 4.07 2kvsA5 PRO 36 HD3 0.08 0.24 0.08 -0.04 3.65 4.00 2kvsA5 ARG 37 H -0.09 0.20 0.07 -0.55 8.46 8.09 2kvsA5 ARG 37 HA -0.20 0.23 0.66 -0.75 4.34 4.27 2kvsA5 ARG 37 HB2 -0.55 -0.05 -0.05 -0.04 1.90 1.20 2kvsA5 ARG 37 HB3 -1.29 0.04 0.05 -0.04 1.80 0.56 2kvsA5 ARG 37 HG2 -0.79 -0.02 -0.05 -0.04 1.67 0.77 2kvsA5 ARG 37 HG3 -0.38 0.06 -0.13 -0.04 1.67 1.18 2kvsA5 ARG 37 HD2 -0.04 -0.02 -0.13 -0.04 3.22 2.99 2kvsA5 ARG 37 HD3 -0.07 -0.08 -0.53 -0.04 3.22 2.50 2kvsA5 LEU 38 H -0.04 0.01 -0.23 -0.55 8.37 7.56 2kvsA5 LEU 38 HA 0.00 -0.04 0.36 -0.75 4.35 3.91 2kvsA5 LEU 38 HB2 0.04 0.26 0.37 -0.04 1.64 2.27 2kvsA5 LEU 38 HB3 0.02 -0.08 0.10 -0.04 1.64 1.64 2kvsA5 LEU 38 HG -0.01 0.06 -0.38 -0.04 1.64 1.27 2kvsA5 LEU 38 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2kvsA5 LEU 38 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2kvsA5 GLU 39 H 0.02 0.15 0.02 -0.55 8.60 8.24 2kvsA5 GLU 39 HA 0.11 0.25 0.69 -0.75 4.29 4.59 2kvsA5 GLU 39 HB2 0.04 -0.00 0.05 -0.04 2.09 2.14 2kvsA5 GLU 39 HB3 0.08 -0.02 0.06 -0.04 1.99 2.07 2kvsA5 GLU 39 HG2 0.34 0.02 -0.20 -0.04 2.34 2.46 2kvsA5 GLU 39 HG3 0.11 0.04 -0.89 -0.04 2.34 1.56 2kvsA5 GLU 40 H 0.00 0.19 -0.09 -0.55 8.60 8.15 2kvsA5 GLU 40 HA -0.07 0.08 0.56 -0.75 4.29 4.11 2kvsA5 GLU 40 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 2kvsA5 GLU 40 HB3 -0.05 0.06 0.03 -0.04 1.99 1.99 2kvsA5 GLU 40 HG2 -0.02 0.08 0.03 -0.04 2.34 2.39 2kvsA5 GLU 40 HG3 -0.02 0.02 0.05 -0.04 2.34 2.34 2kvsA5 ARG 41 H -0.04 0.10 -0.01 -0.55 8.46 7.96 2kvsA5 ARG 41 HA -0.14 0.16 0.73 -0.75 4.34 4.34 2kvsA5 ARG 41 HB2 -0.02 0.02 0.16 -0.04 1.90 2.01 2kvsA5 ARG 41 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.75 2kvsA5 ARG 41 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.53 2kvsA5 ARG 41 HG3 -0.02 0.07 0.03 -0.04 1.67 1.71 2kvsA5 ARG 41 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 2kvsA5 ARG 41 HD3 -0.04 0.01 0.03 -0.04 3.22 3.18 2kvsA5 HIS 42 H -0.27 0.26 0.18 -0.55 8.41 8.04 2kvsA5 HIS 42 HA 0.00 0.05 0.23 -0.75 4.63 4.16 2kvsA5 HIS 42 HB2 0.01 0.03 0.12 -0.04 3.26 3.39 2kvsA5 HIS 42 HB3 0.03 -0.01 0.10 -0.04 3.20 3.28 2kvsA5 HIS 42 HD2 0.06 -0.10 0.05 -0.04 6.97 6.93 2kvsA5 HIS 42 HE1 -0.11 0.05 0.04 -0.04 7.75 7.69 2kvsA5 GLN 43 H 0.06 0.07 -0.39 -0.55 8.47 7.67 2kvsA5 GLN 43 HA -0.00 0.06 0.26 -0.75 4.36 3.92 2kvsA5 GLN 43 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 2kvsA5 GLN 43 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 2kvsA5 GLN 43 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 2kvsA5 GLN 43 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.36 2kvsA5 GLN 43 HE21 -0.03 0.00 -0.03 -0.04 6.97 6.87 2kvsA5 GLN 43 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.58 2kvsA5 VAL 44 H -0.06 0.37 -0.16 -0.55 8.24 7.84 2kvsA5 VAL 44 HA -0.28 0.07 0.35 -0.75 4.13 3.50 2kvsA5 VAL 44 HB -0.39 0.06 0.07 -0.04 2.12 1.82 2kvsA5 VAL 44 HG13 -0.06 -0.00 0.06 -0.04 0.97 0.93 2kvsA5 VAL 44 HG23 0.07 0.16 0.04 -0.04 0.95 1.17 2kvsA5 ILE 45 H -0.06 0.31 -0.25 -0.55 8.25 7.70 2kvsA5 ILE 45 HA 0.20 0.04 0.38 -0.75 4.18 4.04 2kvsA5 ILE 45 HB -0.07 0.14 0.11 -0.04 1.89 2.04 2kvsA5 ILE 45 HG12 0.10 -0.02 -0.00 -0.04 1.49 1.53 2kvsA5 ILE 45 HG13 0.03 0.04 -0.02 -0.04 1.21 1.21 2kvsA5 ILE 45 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.63 2kvsA5 ILE 45 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 2kvsA5 ARG 46 H -0.09 0.35 -0.20 -0.55 8.46 7.97 2kvsA5 ARG 46 HA -0.06 -0.01 0.41 -0.75 4.34 3.92 2kvsA5 ARG 46 HB2 -0.05 -0.05 0.09 -0.04 1.90 1.85 2kvsA5 ARG 46 HB3 -0.07 0.25 0.13 -0.04 1.80 2.07 2kvsA5 ARG 46 HG2 -0.04 0.03 -0.17 -0.04 1.67 1.45 2kvsA5 ARG 46 HG3 -0.03 -0.06 0.06 -0.04 1.67 1.61 2kvsA5 ARG 46 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2kvsA5 ARG 46 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.15 2kvsA5 ALA 47 H -0.22 0.27 -0.32 -0.55 8.40 7.59 2kvsA5 ALA 47 HA -0.09 0.04 0.38 -0.75 4.34 3.91 2kvsA5 ALA 47 HB3 -0.27 0.04 0.10 -0.04 1.41 1.24 2kvsA5 TYR 48 H -0.30 0.39 -0.18 -0.55 8.29 7.64 2kvsA5 TYR 48 HA 0.00 0.09 0.50 -0.75 4.56 4.40 2kvsA5 TYR 48 HB2 0.02 0.04 0.18 -0.04 3.06 3.26 2kvsA5 TYR 48 HB3 0.03 -0.03 0.03 -0.04 2.98 2.96 2kvsA5 TYR 48 HD2 -0.01 -0.05 -0.05 -0.04 7.15 7.00 2kvsA5 TYR 48 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 2kvsA5 VAL 49 H 0.13 0.55 0.05 -0.55 8.24 8.42 2kvsA5 VAL 49 HA 0.32 -0.01 0.38 -0.75 4.13 4.07 2kvsA5 VAL 49 HB 0.12 -0.05 0.03 -0.04 2.12 2.17 2kvsA5 VAL 49 HG13 0.06 0.03 0.04 -0.04 0.97 1.06 2kvsA5 VAL 49 HG23 0.01 0.04 0.09 -0.04 0.95 1.05 2kvsA5 MET 50 H 0.05 0.37 -0.32 -0.55 8.47 8.03 2kvsA5 MET 50 HA 0.06 0.09 0.45 -0.75 4.52 4.36 2kvsA5 MET 50 HB2 0.01 0.10 0.03 -0.04 2.15 2.25 2kvsA5 MET 50 HB3 0.02 -0.04 0.06 -0.04 2.03 2.02 2kvsA5 MET 50 HG2 0.02 -0.09 0.04 -0.04 2.63 2.55 2kvsA5 MET 50 HG3 0.01 0.27 0.14 -0.04 2.56 2.94 2kvsA5 MET 50 HE3 -0.03 0.01 -0.16 -0.04 2.10 1.88 2kvsA5 SER 51 H 0.06 0.26 -0.51 -0.55 8.46 7.72 2kvsA5 SER 51 HA 0.01 0.05 0.54 -0.75 4.49 4.34 2kvsA5 SER 51 HB2 0.03 0.03 0.14 -0.04 3.95 4.12 2kvsA5 SER 51 HB3 0.06 0.14 0.22 -0.04 3.93 4.31 2kvsA5 ASN 52 H 0.01 0.27 -0.06 -0.55 8.53 8.20 2kvsA5 ASN 52 HA -0.13 0.14 0.65 -0.75 4.76 4.66 2kvsA5 ASN 52 HB2 -0.31 -0.01 0.12 -0.04 2.88 2.64 2kvsA5 ASN 52 HB3 -0.63 -0.05 -0.02 -0.04 2.79 2.05 2kvsA5 ASN 52 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.89 2kvsA5 ASN 52 HD22 -0.14 -0.04 -0.02 -0.04 7.74 7.50 2kvsA5 TYR 53 H 0.06 0.51 0.13 -0.55 8.29 8.44 2kvsA5 TYR 53 HA 0.02 0.08 0.54 -0.75 4.56 4.44 2kvsA5 TYR 53 HB2 0.02 0.08 0.17 -0.04 3.06 3.29 2kvsA5 TYR 53 HB3 0.00 -0.10 -0.03 -0.04 2.98 2.82 2kvsA5 TYR 53 HD2 0.03 0.02 0.04 -0.04 7.15 7.20 2kvsA5 TYR 53 HE2 0.10 0.00 -0.03 -0.04 6.85 6.88 2kvsA5 THR 54 H 0.08 0.21 0.11 -0.55 8.28 8.14 2kvsA5 THR 54 HA 0.06 0.19 0.81 -0.75 4.39 4.69 2kvsA5 THR 54 HB 0.03 -0.03 0.11 -0.04 4.32 4.38 2kvsA5 THR 54 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 2kvsA5 ASP 55 H 0.07 0.41 -0.14 -0.55 8.40 8.19 2kvsA5 ASP 55 HA 0.05 0.13 0.61 -0.75 4.63 4.66 2kvsA5 ASP 55 HB2 0.04 0.22 -0.17 -0.04 2.71 2.76 2kvsA5 ASP 55 HB3 0.02 -0.05 -0.04 -0.04 2.70 2.58 2kvsA5 HIS 56 H 0.11 0.25 0.13 -0.55 8.41 8.35 2kvsA5 HIS 56 HA -0.00 0.13 0.37 -0.75 4.63 4.37 2kvsA5 HIS 56 HB2 -0.01 0.08 0.11 -0.04 3.26 3.40 2kvsA5 HIS 56 HB3 -0.01 -0.00 0.13 -0.04 3.20 3.27 2kvsA5 HIS 56 HD2 -0.00 0.03 0.02 -0.04 6.97 6.97 2kvsA5 HIS 56 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 2kvsA5 GLN 57 H -0.00 0.10 -0.13 -0.55 8.47 7.89 2kvsA5 GLN 57 HA -0.23 0.11 0.34 -0.75 4.36 3.83 2kvsA5 GLN 57 HB2 -0.07 -0.02 0.07 -0.04 2.15 2.08 2kvsA5 GLN 57 HB3 -0.14 0.05 -0.01 -0.04 2.02 1.87 2kvsA5 GLN 57 HG2 -0.04 0.07 0.02 -0.04 2.40 2.41 2kvsA5 GLN 57 HG3 -0.03 0.04 0.02 -0.04 2.39 2.38 2kvsA5 GLN 57 HE21 -0.00 0.06 0.04 -0.04 6.97 7.03 2kvsA5 GLN 57 HE22 0.04 0.02 0.06 -0.04 7.69 7.77 2kvsA5 LEU 58 H -0.08 0.07 -0.22 -0.55 8.37 7.59 2kvsA5 LEU 58 HA -0.10 0.08 0.44 -0.75 4.35 4.02 2kvsA5 LEU 58 HB2 -0.06 0.08 0.06 -0.04 1.64 1.67 2kvsA5 LEU 58 HB3 -0.15 0.05 -0.02 -0.04 1.64 1.48 2kvsA5 LEU 58 HG -0.09 -0.09 -0.01 -0.04 1.64 1.41 2kvsA5 LEU 58 HD13 -0.21 0.02 -0.05 -0.04 0.93 0.65 2kvsA5 LEU 58 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.67 2kvsA5 ILE 59 H -0.06 0.46 -0.11 -0.55 8.25 7.99 2kvsA5 ILE 59 HA -0.02 0.02 0.38 -0.75 4.18 3.81 2kvsA5 ILE 59 HB -0.04 0.03 0.11 -0.04 1.89 1.94 2kvsA5 ILE 59 HG12 0.02 0.18 0.12 -0.04 1.49 1.77 2kvsA5 ILE 59 HG13 0.04 0.01 0.00 -0.04 1.21 1.22 2kvsA5 ILE 59 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2kvsA5 ILE 59 HD13 0.06 0.06 -0.14 -0.04 0.88 0.82 2kvsA5 GLU 60 H -0.23 0.57 -0.22 -0.55 8.60 8.18 2kvsA5 GLU 60 HA -0.12 0.01 0.37 -0.75 4.29 3.80 2kvsA5 GLU 60 HB2 -0.74 0.15 0.14 -0.04 2.09 1.59 2kvsA5 GLU 60 HB3 -0.29 0.00 0.15 -0.04 1.99 1.81 2kvsA5 GLU 60 HG2 -0.14 -0.01 -0.03 -0.04 2.34 2.12 2kvsA5 GLU 60 HG3 -0.07 -0.02 -0.13 -0.04 2.34 2.07 2kvsA5 THR 61 H -0.13 0.56 -0.06 -0.55 8.28 8.11 2kvsA5 THR 61 HA 0.06 -0.00 0.40 -0.75 4.39 4.09 2kvsA5 THR 61 HB -0.01 0.10 0.14 -0.04 4.32 4.51 2kvsA5 THR 61 HG23 0.16 -0.02 -0.03 -0.04 1.22 1.28 2kvsA5 THR 62 H 0.04 0.45 -0.38 -0.55 8.28 7.84 2kvsA5 THR 62 HA 0.32 0.00 0.39 -0.75 4.39 4.35 2kvsA5 THR 62 HB -0.03 0.09 0.21 -0.04 4.32 4.55 2kvsA5 THR 62 HG23 -0.28 -0.02 -0.15 -0.04 1.22 0.72 2kvsA5 ASN 63 H -0.00 0.78 0.14 -0.55 8.53 8.89 2kvsA5 ASN 63 HA -0.01 -0.05 0.27 -0.75 4.76 4.21 2kvsA5 ASN 63 HB2 -0.01 -0.05 0.10 -0.04 2.88 2.88 2kvsA5 ASN 63 HB3 -0.01 0.05 0.15 -0.04 2.79 2.94 2kvsA5 ASN 63 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 2kvsA5 ASN 63 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.63 2kvsA5 ARG 64 H 0.03 0.47 -0.46 -0.55 8.46 7.94 2kvsA5 ARG 64 HA -0.01 0.01 0.46 -0.75 4.34 4.05 2kvsA5 ARG 64 HB2 0.02 0.07 0.10 -0.04 1.90 2.04 2kvsA5 ARG 64 HB3 0.06 0.12 0.14 -0.04 1.80 2.08 2kvsA5 ARG 64 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.40 2kvsA5 ARG 64 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.59 2kvsA5 ARG 64 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 2kvsA5 ARG 64 HD3 0.09 0.01 -0.01 -0.04 3.22 3.27 2kvsA5 ALA 65 H 0.08 0.47 0.02 -0.55 8.40 8.42 2kvsA5 ALA 65 HA -0.48 0.02 0.41 -0.75 4.34 3.53 2kvsA5 ALA 65 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 2kvsA5 ILE 66 H 0.10 0.57 -0.19 -0.55 8.25 8.18 2kvsA5 ILE 66 HA 0.08 -0.05 0.40 -0.75 4.18 3.86 2kvsA5 ILE 66 HB 0.01 0.10 0.09 -0.04 1.89 2.04 2kvsA5 ILE 66 HG12 -0.03 0.30 -0.05 -0.04 1.49 1.67 2kvsA5 ILE 66 HG13 -0.08 -0.07 -0.13 -0.04 1.21 0.89 2kvsA5 ILE 66 HG23 0.05 -0.04 -0.28 -0.04 0.93 0.61 2kvsA5 ILE 66 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 2kvsA5 SER 67 H -0.02 0.62 -0.13 -0.55 8.46 8.39 2kvsA5 SER 67 HA -0.02 -0.00 0.45 -0.75 4.49 4.16 2kvsA5 SER 67 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 2kvsA5 SER 67 HB3 -0.03 0.10 0.21 -0.04 3.93 4.17 2kvsA5 LEU 68 H -0.10 0.69 0.04 -0.55 8.37 8.46 2kvsA5 LEU 68 HA -0.07 -0.01 0.30 -0.75 4.35 3.82 2kvsA5 LEU 68 HB2 -0.30 0.06 0.12 -0.04 1.64 1.48 2kvsA5 LEU 68 HB3 -0.17 -0.03 0.02 -0.04 1.64 1.42 2kvsA5 LEU 68 HG -0.08 0.21 0.13 -0.04 1.64 1.86 2kvsA5 LEU 68 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2kvsA5 LEU 68 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2kvsA5 TYR 69 H -0.17 0.46 -0.32 -0.55 8.29 7.71 2kvsA5 TYR 69 HA -0.12 0.04 0.44 -0.75 4.56 4.18 2kvsA5 TYR 69 HB2 -0.48 0.21 0.17 -0.04 3.06 2.92 2kvsA5 TYR 69 HB3 -0.42 -0.05 0.01 -0.04 2.98 2.48 2kvsA5 TYR 69 HD2 -0.13 0.05 0.00 -0.04 7.15 7.03 2kvsA5 TYR 69 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 2kvsA5 MET 70 H -0.05 0.36 -0.06 -0.55 8.47 8.18 2kvsA5 MET 70 HA 0.05 0.05 0.51 -0.75 4.52 4.37 2kvsA5 MET 70 HB2 0.01 0.11 0.16 -0.04 2.15 2.38 2kvsA5 MET 70 HB3 0.04 -0.01 0.12 -0.04 2.03 2.13 2kvsA5 MET 70 HG2 0.12 -0.00 0.06 -0.04 2.63 2.77 2kvsA5 MET 70 HG3 -0.07 0.04 0.12 -0.04 2.56 2.61 2kvsA5 MET 70 HE3 0.05 0.02 0.04 -0.04 2.10 2.16 2kvsA5 ALA 71 H -0.00 0.56 -0.14 -0.55 8.40 8.27 2kvsA5 ALA 71 HA 0.02 0.06 0.55 -0.75 4.34 4.22 2kvsA5 ALA 71 HB3 -0.01 0.00 0.03 -0.04 1.41 1.38 2kvsA5 ASN 72 H 0.03 0.66 -0.02 -0.55 8.53 8.65 2kvsA5 ASN 72 HA 0.10 0.08 0.59 -0.75 4.76 4.77 2kvsA5 ASN 72 HB2 0.03 0.03 0.13 -0.04 2.88 3.02 2kvsA5 ASN 72 HB3 0.12 0.06 0.06 -0.04 2.79 2.99 2kvsA5 ASN 72 HD21 0.06 0.01 0.00 -0.04 7.03 7.05 2kvsA5 ASN 72 HD22 0.11 -0.01 -0.00 -0.04 7.74 7.80 2kvsA5 LEU 73 H 0.10 0.26 -0.33 -0.55 8.37 7.86 2kvsA5 LEU 73 HA 0.14 0.03 0.42 -0.75 4.35 4.19 2kvsA5 LEU 73 HB2 0.09 0.28 0.27 -0.04 1.64 2.24 2kvsA5 LEU 73 HB3 0.06 0.04 0.18 -0.04 1.64 1.88 2kvsA5 LEU 73 HG 0.05 -0.04 0.03 -0.04 1.64 1.64 2kvsA5 LEU 73 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2kvsA5 LEU 73 HD23 0.07 -0.01 0.05 -0.04 0.89 0.96 2kvsA5 GLU 74 H 0.09 0.33 -0.14 -0.55 8.60 8.34 2kvsA5 GLU 74 HA 0.14 0.03 0.38 -0.75 4.29 4.09 2kvsA5 GLU 74 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 2kvsA5 GLU 74 HB3 0.07 0.09 0.05 -0.04 1.99 2.16 2kvsA5 GLU 74 HG2 0.04 0.00 -0.00 -0.04 2.34 2.33 2kvsA5 GLU 74 HG3 0.08 0.02 -0.10 -0.04 2.34 2.30 2kvsA5 HIS 75 H 0.21 0.15 -0.53 -0.55 8.41 7.69 2kvsA5 HIS 75 HA 0.09 0.06 0.44 -0.75 4.63 4.46 2kvsA5 HIS 75 HB2 0.03 0.01 0.13 -0.04 3.26 3.40 2kvsA5 HIS 75 HB3 0.04 0.20 0.17 -0.04 3.20 3.56 2kvsA5 HIS 75 HD2 0.04 -0.00 0.02 -0.04 6.97 6.98 2kvsA5 HIS 75 HE1 -0.13 -0.03 -0.05 -0.04 7.75 7.50 2kvsA5 HIS 76 H 0.26 0.52 -0.10 -0.55 8.41 8.55 2kvsA5 HIS 76 HA -0.11 0.04 0.64 -0.75 4.63 4.44 2kvsA5 HIS 76 HB2 0.04 0.13 0.22 -0.04 3.26 3.61 2kvsA5 HIS 76 HB3 -0.04 -0.05 0.03 -0.04 3.20 3.10 2kvsA5 HIS 76 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 2kvsA5 HIS 76 HE1 0.11 -0.04 -0.02 -0.04 7.75 7.76 2kvsA5 HIS 77 H 0.15 0.64 0.08 -0.55 8.41 8.73 2kvsA5 HIS 77 HA -0.23 0.01 0.37 -0.75 4.63 4.02 2kvsA5 HIS 77 HB2 0.02 -0.02 0.06 -0.04 3.26 3.28 2kvsA5 HIS 77 HB3 0.03 -0.02 0.11 -0.04 3.20 3.28 2kvsA5 HIS 77 HD2 0.07 -0.02 0.03 -0.04 6.97 7.00 2kvsA5 HIS 77 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.73 2kvsA5 HIS 78 H 0.06 0.43 -0.43 -0.55 8.41 7.93 2kvsA5 HIS 78 HA -0.01 -0.00 0.62 -0.75 4.63 4.48 2kvsA5 HIS 78 HB2 0.04 -0.06 0.10 -0.04 3.26 3.31 2kvsA5 HIS 78 HB3 -0.05 0.10 0.11 -0.04 3.20 3.33 2kvsA5 HIS 78 HD2 0.03 -0.03 0.10 -0.04 6.97 7.02 2kvsA5 HIS 78 HE1 0.03 -0.07 0.01 -0.04 7.75 7.67 2kvsA5 HIS 79 H -0.29 0.14 -0.40 -0.55 8.41 7.32 2kvsA5 HIS 79 HA -0.21 -0.01 0.35 -0.75 4.63 4.01 2kvsA5 HIS 79 HB2 -0.19 0.19 -0.13 -0.04 3.26 3.10 2kvsA5 HIS 79 HB3 -0.22 -0.21 0.14 -0.04 3.20 2.87 2kvsA5 HIS 79 HD2 -0.10 -0.11 0.04 -0.04 6.97 6.75 2kvsA5 HIS 79 HE1 -0.18 -0.07 0.03 -0.04 7.75 7.49 2kvsA5 HIS 80 H -0.32 0.05 0.08 -0.55 8.41 7.67 2kvsA5 HIS 80 HA -0.13 0.18 0.28 -0.75 4.63 4.20 2kvsA5 HIS 80 HB2 -0.06 -0.04 0.07 -0.04 3.26 3.19 2kvsA5 HIS 80 HB3 -0.13 0.18 -0.00 -0.04 3.20 3.21 2kvsA5 HIS 80 HD2 -0.28 0.13 -0.24 -0.04 6.97 6.54 2kvsA5 HIS 80 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.67