============================================================================= 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 1.666 -0.597 -1.095 -99.200 -91.000 TYR 9 0.840 8.339 3.037 -4.322 -99.200 -91.000 PHE 11 1.000 -1.853 -0.132 -7.367 -99.200 -91.000 PHE 15 1.000 -1.530 6.992 -8.377 -99.200 -91.000 PHE 22 1.000 -4.142 8.700 -4.059 -99.200 -91.000 HIS 28 0.900 7.670 9.822 4.979 -99.200 -91.000 PHE 35 1.000 16.828 2.905 8.681 -99.200 -91.000 HIS 42 0.900 2.000 -9.655 -0.747 -99.200 -91.000 TYR 48 0.840 4.742 -3.896 11.163 -99.200 -91.000 TYR 53 0.840 4.419 6.621 7.919 -99.200 -91.000 HIS 56 0.900 -6.485 10.837 9.521 -99.200 -91.000 TYR 69 0.840 -0.503 -5.691 -5.007 -99.200 -91.000 HIS 75 0.900 -12.347 -7.763 -7.233 -99.200 -91.000 HIS 76 0.900 -8.670 -7.999 -13.689 -99.200 -91.000 HIS 77 0.900 -6.884 -16.885 -8.512 -99.200 -91.000 HIS 78 0.900 -15.040 -15.015 -9.089 -99.200 -91.000 HIS 79 0.900 -15.751 -13.797 -13.653 -99.200 -91.000 HIS 80 0.900 -9.722 -11.464 -20.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA6 MET 1 HA -0.01 0.02 0.14 -0.75 4.52 3.92 2kvsA6 MET 1 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 2kvsA6 MET 1 HB3 -0.00 -0.02 -0.02 -0.04 2.03 1.94 2kvsA6 MET 1 HG2 -0.00 -0.05 -0.02 -0.04 2.63 2.52 2kvsA6 MET 1 HG3 -0.00 0.03 0.05 -0.04 2.56 2.60 2kvsA6 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2kvsA6 ALA 2 H -0.00 0.28 0.04 -0.55 8.40 8.18 2kvsA6 ALA 2 HA 0.00 0.06 0.45 -0.75 4.34 4.10 2kvsA6 ALA 2 HB3 0.00 0.01 0.16 -0.04 1.41 1.53 2kvsA6 GLY 3 H -0.00 0.56 0.28 -0.55 8.43 8.71 2kvsA6 GLY 3 HA2 -0.02 0.08 0.79 -0.51 4.01 4.35 2kvsA6 GLY 3 HA3 -0.01 0.03 0.38 -0.51 4.01 3.89 2kvsA6 ASP 4 H 0.00 0.15 -0.50 -0.55 8.40 7.51 2kvsA6 ASP 4 HA 0.02 0.20 0.81 -0.75 4.63 4.90 2kvsA6 ASP 4 HB2 0.01 -0.00 0.02 -0.04 2.71 2.70 2kvsA6 ASP 4 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 2kvsA6 PRO 5 HA 0.05 0.16 0.49 -0.51 4.44 4.63 2kvsA6 PRO 5 HB2 0.05 -0.13 0.02 -0.04 2.28 2.18 2kvsA6 PRO 5 HB3 0.03 0.13 0.11 -0.04 2.02 2.25 2kvsA6 PRO 5 HG2 0.00 -0.16 0.08 -0.04 2.03 1.92 2kvsA6 PRO 5 HG3 -0.05 0.15 0.05 -0.04 2.03 2.15 2kvsA6 PRO 5 HD2 0.00 0.15 -0.32 -0.04 3.68 3.47 2kvsA6 PRO 5 HD3 -0.00 0.24 0.02 -0.04 3.65 3.87 2kvsA6 MET 6 H 0.06 0.16 -0.04 -0.55 8.47 8.10 2kvsA6 MET 6 HA 0.14 -0.02 0.26 -0.75 4.52 4.14 2kvsA6 MET 6 HB2 0.10 0.26 -0.27 -0.04 2.15 2.20 2kvsA6 MET 6 HB3 0.17 -0.05 0.08 -0.04 2.03 2.20 2kvsA6 MET 6 HG2 0.06 -0.06 -0.52 -0.04 2.63 2.07 2kvsA6 MET 6 HG3 0.08 0.08 -0.12 -0.04 2.56 2.56 2kvsA6 MET 6 HE3 0.08 -0.00 0.00 -0.04 2.10 2.14 2kvsA6 THR 7 H 0.12 0.05 -0.84 -0.55 8.28 7.06 2kvsA6 THR 7 HA 0.16 0.16 0.35 -0.75 4.39 4.30 2kvsA6 THR 7 HB 0.32 0.06 -0.02 -0.04 4.32 4.64 2kvsA6 THR 7 HG23 0.17 0.03 -0.01 -0.04 1.22 1.37 2kvsA6 PHE 8 H 0.11 0.09 -0.11 -0.55 8.34 7.88 2kvsA6 PHE 8 HA -0.24 0.11 0.34 -0.75 4.62 4.07 2kvsA6 PHE 8 HB2 -0.30 0.03 0.06 -0.04 3.15 2.90 2kvsA6 PHE 8 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.96 2kvsA6 PHE 8 HD2 -0.11 0.01 -0.11 -0.04 7.28 7.04 2kvsA6 PHE 8 HE2 0.07 -0.03 -0.20 -0.04 7.38 7.19 2kvsA6 PHE 8 HZ 0.09 0.03 0.02 -0.04 7.32 7.42 2kvsA6 TYR 9 H 0.25 0.04 -0.42 -0.55 8.29 7.61 2kvsA6 TYR 9 HA -0.16 0.05 0.41 -0.75 4.56 4.11 2kvsA6 TYR 9 HB2 0.07 -0.04 0.04 -0.04 3.06 3.09 2kvsA6 TYR 9 HB3 0.04 0.12 0.09 -0.04 2.98 3.19 2kvsA6 TYR 9 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.07 2kvsA6 TYR 9 HE2 0.02 0.08 0.01 -0.04 6.85 6.92 2kvsA6 ASN 10 H 0.11 0.66 -0.02 -0.55 8.53 8.73 2kvsA6 ASN 10 HA -0.14 0.01 0.38 -0.75 4.76 4.25 2kvsA6 ASN 10 HB2 0.05 0.03 0.11 -0.04 2.88 3.03 2kvsA6 ASN 10 HB3 0.10 0.10 0.14 -0.04 2.79 3.09 2kvsA6 ASN 10 HD21 0.10 0.03 -0.22 -0.04 7.03 6.90 2kvsA6 ASN 10 HD22 0.03 -0.02 -0.08 -0.04 7.74 7.63 2kvsA6 PHE 11 H 0.15 0.40 -0.45 -0.55 8.34 7.88 2kvsA6 PHE 11 HA 0.03 0.06 0.43 -0.75 4.62 4.38 2kvsA6 PHE 11 HB2 0.17 0.01 0.07 -0.04 3.15 3.35 2kvsA6 PHE 11 HB3 -0.08 0.21 0.15 -0.04 3.06 3.30 2kvsA6 PHE 11 HD2 0.05 0.01 -0.06 -0.04 7.28 7.23 2kvsA6 PHE 11 HE2 0.09 -0.03 -0.01 -0.04 7.38 7.39 2kvsA6 PHE 11 HZ 0.11 -0.02 -0.07 -0.04 7.32 7.30 2kvsA6 ILE 12 H -0.08 0.41 -0.11 -0.55 8.25 7.92 2kvsA6 ILE 12 HA 0.05 0.08 0.62 -0.75 4.18 4.18 2kvsA6 ILE 12 HB -0.16 0.01 0.09 -0.04 1.89 1.79 2kvsA6 ILE 12 HG12 0.02 -0.02 0.02 -0.04 1.49 1.46 2kvsA6 ILE 12 HG13 0.06 -0.08 0.10 -0.04 1.21 1.24 2kvsA6 ILE 12 HG23 -0.07 0.02 0.03 -0.04 0.93 0.87 2kvsA6 ILE 12 HD13 -0.16 -0.01 0.04 -0.04 0.88 0.71 2kvsA6 MET 13 H -0.21 0.41 -0.35 -0.55 8.47 7.77 2kvsA6 MET 13 HA -0.21 -0.03 0.39 -0.75 4.52 3.92 2kvsA6 MET 13 HB2 -0.24 0.18 0.13 -0.04 2.15 2.18 2kvsA6 MET 13 HB3 -0.22 -0.04 0.17 -0.04 2.03 1.90 2kvsA6 MET 13 HG2 -0.81 -0.04 -0.02 -0.04 2.63 1.72 2kvsA6 MET 13 HG3 -1.13 0.27 -0.17 -0.04 2.56 1.49 2kvsA6 MET 13 HE3 -0.08 0.00 0.00 -0.04 2.10 1.98 2kvsA6 GLY 14 H -0.10 0.18 -0.96 -0.55 8.43 7.01 2kvsA6 GLY 14 HA2 -0.21 0.19 0.83 -0.51 4.01 4.31 2kvsA6 GLY 14 HA3 -0.40 0.08 0.26 -0.51 4.01 3.44 2kvsA6 PHE 15 H 0.08 0.41 -0.01 -0.55 8.34 8.27 2kvsA6 PHE 15 HA -0.07 0.21 0.72 -0.75 4.62 4.72 2kvsA6 PHE 15 HB2 -0.01 0.14 -0.03 -0.04 3.15 3.21 2kvsA6 PHE 15 HB3 0.04 -0.16 0.00 -0.04 3.06 2.90 2kvsA6 PHE 15 HD2 -0.17 0.05 0.03 -0.04 7.28 7.15 2kvsA6 PHE 15 HE2 -0.45 0.08 -0.00 -0.04 7.38 6.98 2kvsA6 PHE 15 HZ -0.38 0.02 -0.03 -0.04 7.32 6.89 2kvsA6 GLN 16 H 0.05 0.15 -0.04 -0.55 8.47 8.08 2kvsA6 GLN 16 HA 0.08 0.03 0.41 -0.75 4.36 4.13 2kvsA6 GLN 16 HB2 0.05 0.04 0.04 -0.04 2.15 2.24 2kvsA6 GLN 16 HB3 0.05 -0.01 0.06 -0.04 2.02 2.08 2kvsA6 GLN 16 HG2 0.01 0.05 -0.37 -0.04 2.40 2.06 2kvsA6 GLN 16 HG3 0.02 0.03 -0.08 -0.04 2.39 2.32 2kvsA6 GLN 16 HE21 -0.07 -0.02 0.01 -0.04 6.97 6.84 2kvsA6 GLN 16 HE22 -0.11 0.45 0.17 -0.04 7.69 8.16 2kvsA6 ASN 17 H -0.02 0.08 -0.38 -0.55 8.53 7.67 2kvsA6 ASN 17 HA -0.00 0.08 0.37 -0.75 4.76 4.45 2kvsA6 ASN 17 HB2 -0.04 0.00 0.01 -0.04 2.88 2.81 2kvsA6 ASN 17 HB3 -0.05 0.05 -0.09 -0.04 2.79 2.66 2kvsA6 ASN 17 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 2kvsA6 ASN 17 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 2kvsA6 ASP 18 H 0.02 0.25 -0.68 -0.55 8.40 7.44 2kvsA6 ASP 18 HA 0.01 0.14 0.86 -0.75 4.63 4.89 2kvsA6 ASP 18 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 2kvsA6 ASP 18 HB3 0.03 -0.02 -0.06 -0.04 2.70 2.60 2kvsA6 ASN 19 H 0.03 0.15 0.07 -0.55 8.53 8.23 2kvsA6 ASN 19 HA 0.04 0.09 0.51 -0.75 4.76 4.66 2kvsA6 ASN 19 HB2 0.03 -0.01 0.22 -0.04 2.88 3.07 2kvsA6 ASN 19 HB3 0.03 -0.01 0.09 -0.04 2.79 2.86 2kvsA6 ASN 19 HD21 0.02 -0.03 0.09 -0.04 7.03 7.07 2kvsA6 ASN 19 HD22 0.01 0.04 0.01 -0.04 7.74 7.77 2kvsA6 THR 20 H 0.09 0.45 0.36 -0.55 8.28 8.63 2kvsA6 THR 20 HA 0.10 0.25 0.86 -0.75 4.39 4.84 2kvsA6 THR 20 HB 0.32 -0.07 0.10 -0.04 4.32 4.63 2kvsA6 THR 20 HG23 0.16 0.02 -0.30 -0.04 1.22 1.06 2kvsA6 PRO 21 HA -0.06 0.09 0.46 -0.51 4.44 4.42 2kvsA6 PRO 21 HB2 -0.39 0.03 0.04 -0.04 2.28 1.92 2kvsA6 PRO 21 HB3 -0.16 0.03 0.12 -0.04 2.02 1.97 2kvsA6 PRO 21 HG2 -0.06 0.08 0.10 -0.04 2.03 2.11 2kvsA6 PRO 21 HG3 -0.04 0.08 0.10 -0.04 2.03 2.13 2kvsA6 PRO 21 HD2 0.12 0.11 0.24 -0.04 3.68 4.11 2kvsA6 PRO 21 HD3 0.05 0.24 0.20 -0.04 3.65 4.10 2kvsA6 PHE 22 H 0.12 0.15 -0.27 -0.55 8.34 7.79 2kvsA6 PHE 22 HA -0.12 0.09 0.52 -0.75 4.62 4.35 2kvsA6 PHE 22 HB2 -0.26 0.03 0.04 -0.04 3.15 2.91 2kvsA6 PHE 22 HB3 -0.56 0.05 0.03 -0.04 3.06 2.53 2kvsA6 PHE 22 HD2 -0.21 -0.01 0.03 -0.04 7.28 7.05 2kvsA6 PHE 22 HE2 -0.08 0.03 0.00 -0.04 7.38 7.29 2kvsA6 PHE 22 HZ -0.06 0.03 -0.01 -0.04 7.32 7.24 2kvsA6 GLY 23 H 0.18 0.14 -0.22 -0.55 8.43 7.99 2kvsA6 GLY 23 HA2 0.13 -0.03 0.29 -0.51 4.01 3.88 2kvsA6 GLY 23 HA3 0.11 0.28 0.26 -0.51 4.01 4.15 2kvsA6 ILE 24 H 0.04 0.35 -0.23 -0.55 8.25 7.86 2kvsA6 ILE 24 HA 0.04 0.06 0.42 -0.75 4.18 3.94 2kvsA6 ILE 24 HB -0.04 0.21 0.15 -0.04 1.89 2.16 2kvsA6 ILE 24 HG12 0.01 0.13 0.06 -0.04 1.49 1.65 2kvsA6 ILE 24 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.13 2kvsA6 ILE 24 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2kvsA6 ILE 24 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 2kvsA6 LEU 25 H -0.01 0.35 -0.22 -0.55 8.37 7.94 2kvsA6 LEU 25 HA -0.01 0.01 0.51 -0.75 4.35 4.11 2kvsA6 LEU 25 HB2 -0.07 0.14 0.19 -0.04 1.64 1.86 2kvsA6 LEU 25 HB3 0.01 0.12 0.18 -0.04 1.64 1.91 2kvsA6 LEU 25 HG -0.00 -0.10 -0.03 -0.04 1.64 1.47 2kvsA6 LEU 25 HD13 0.11 -0.01 -0.24 -0.04 0.93 0.75 2kvsA6 LEU 25 HD23 -0.09 -0.02 0.14 -0.04 0.89 0.87 2kvsA6 ALA 26 H 0.08 0.61 -0.02 -0.55 8.40 8.53 2kvsA6 ALA 26 HA 0.23 -0.02 0.31 -0.75 4.34 4.11 2kvsA6 ALA 26 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 2kvsA6 GLU 27 H 0.10 0.50 -0.41 -0.55 8.60 8.25 2kvsA6 GLU 27 HA 0.11 0.06 0.56 -0.75 4.29 4.27 2kvsA6 GLU 27 HB2 0.07 0.05 0.09 -0.04 2.09 2.27 2kvsA6 GLU 27 HB3 0.08 0.09 0.15 -0.04 1.99 2.27 2kvsA6 GLU 27 HG2 0.06 -0.03 -0.15 -0.04 2.34 2.17 2kvsA6 GLU 27 HG3 0.06 -0.01 0.03 -0.04 2.34 2.37 2kvsA6 HIS 28 H 0.15 0.52 -0.00 -0.55 8.41 8.53 2kvsA6 HIS 28 HA 0.04 0.04 0.42 -0.75 4.63 4.37 2kvsA6 HIS 28 HB2 -0.00 0.05 0.16 -0.04 3.26 3.43 2kvsA6 HIS 28 HB3 -0.03 0.05 0.22 -0.04 3.20 3.40 2kvsA6 HIS 28 HD2 0.09 0.01 -0.16 -0.04 6.97 6.86 2kvsA6 HIS 28 HE1 0.12 0.02 0.00 -0.04 7.75 7.85 2kvsA6 VAL 29 H 0.14 0.69 -0.04 -0.55 8.24 8.48 2kvsA6 VAL 29 HA 0.06 -0.00 0.44 -0.75 4.13 3.88 2kvsA6 VAL 29 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 2kvsA6 VAL 29 HG13 0.16 0.02 0.02 -0.04 0.97 1.14 2kvsA6 VAL 29 HG23 0.09 0.05 -0.06 -0.04 0.95 0.99 2kvsA6 SER 30 H 0.01 0.28 -0.62 -0.55 8.46 7.59 2kvsA6 SER 30 HA -0.16 0.02 0.50 -0.75 4.49 4.10 2kvsA6 SER 30 HB2 0.11 0.04 0.15 -0.04 3.95 4.21 2kvsA6 SER 30 HB3 0.03 0.30 0.16 -0.04 3.93 4.39 2kvsA6 GLU 31 H -0.09 0.37 -0.27 -0.55 8.60 8.06 2kvsA6 GLU 31 HA -0.05 0.08 0.55 -0.75 4.29 4.11 2kvsA6 GLU 31 HB2 -0.31 0.12 0.23 -0.04 2.09 2.09 2kvsA6 GLU 31 HB3 -0.09 -0.05 0.06 -0.04 1.99 1.87 2kvsA6 GLU 31 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 2kvsA6 GLU 31 HG3 -0.06 0.18 0.14 -0.04 2.34 2.56 2kvsA6 ASP 32 H -0.14 0.40 0.05 -0.55 8.40 8.17 2kvsA6 ASP 32 HA 0.09 0.08 0.53 -0.75 4.63 4.58 2kvsA6 ASP 32 HB2 0.05 0.02 0.10 -0.04 2.71 2.83 2kvsA6 ASP 32 HB3 0.07 -0.01 0.10 -0.04 2.70 2.82 2kvsA6 LYS 33 H -0.06 0.24 -0.66 -0.55 8.42 7.39 2kvsA6 LYS 33 HA -0.04 -0.02 0.37 -0.75 4.32 3.87 2kvsA6 LYS 33 HB2 -0.17 0.08 0.15 -0.04 1.87 1.89 2kvsA6 LYS 33 HB3 -0.09 0.31 0.03 -0.04 1.79 1.99 2kvsA6 LYS 33 HG2 -0.07 0.01 -0.06 -0.04 1.46 1.30 2kvsA6 LYS 33 HG3 -0.11 -0.10 0.05 -0.04 1.46 1.26 2kvsA6 LYS 33 HD2 -0.19 -0.05 0.01 -0.04 1.69 1.41 2kvsA6 LYS 33 HD3 -0.07 0.07 0.00 -0.04 1.68 1.65 2kvsA6 LYS 33 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2kvsA6 LYS 33 HE3 -0.04 -0.06 -0.00 -0.04 2.99 2.85 2kvsA6 ALA 34 H -0.04 0.30 -0.69 -0.55 8.40 7.43 2kvsA6 ALA 34 HA -0.16 0.00 0.33 -0.75 4.34 3.76 2kvsA6 ALA 34 HB3 -0.24 -0.00 0.08 -0.04 1.41 1.20 2kvsA6 PHE 35 H 0.11 0.39 -0.52 -0.55 8.34 7.76 2kvsA6 PHE 35 HA -0.03 0.19 0.87 -0.75 4.62 4.90 2kvsA6 PHE 35 HB2 -0.05 0.02 0.14 -0.04 3.15 3.23 2kvsA6 PHE 35 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.93 2kvsA6 PHE 35 HD2 -0.03 0.04 -0.01 -0.04 7.28 7.23 2kvsA6 PHE 35 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 2kvsA6 PHE 35 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2kvsA6 PRO 36 HA -0.00 -0.02 0.52 -0.51 4.44 4.43 2kvsA6 PRO 36 HB2 -0.00 0.00 0.14 -0.04 2.28 2.38 2kvsA6 PRO 36 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2kvsA6 PRO 36 HG2 -0.03 -0.00 0.10 -0.04 2.03 2.06 2kvsA6 PRO 36 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 2kvsA6 PRO 36 HD2 -0.00 0.04 0.21 -0.04 3.68 3.88 2kvsA6 PRO 36 HD3 -0.08 0.44 0.00 -0.04 3.65 3.98 2kvsA6 ARG 37 H -0.01 0.11 0.29 -0.55 8.46 8.30 2kvsA6 ARG 37 HA -0.03 0.20 0.52 -0.75 4.34 4.27 2kvsA6 ARG 37 HB2 -0.07 -0.12 0.16 -0.04 1.90 1.83 2kvsA6 ARG 37 HB3 -0.12 -0.03 0.02 -0.04 1.80 1.63 2kvsA6 ARG 37 HG2 -0.08 0.03 -0.03 -0.04 1.67 1.55 2kvsA6 ARG 37 HG3 -0.02 0.28 0.07 -0.04 1.67 1.96 2kvsA6 ARG 37 HD2 -0.13 0.03 0.00 -0.04 3.22 3.09 2kvsA6 ARG 37 HD3 -0.10 -0.05 0.03 -0.04 3.22 3.06 2kvsA6 LEU 38 H -0.03 0.05 0.06 -0.55 8.37 7.91 2kvsA6 LEU 38 HA -0.03 -0.04 0.28 -0.75 4.35 3.81 2kvsA6 LEU 38 HB2 -0.02 0.29 -0.17 -0.04 1.64 1.70 2kvsA6 LEU 38 HB3 -0.02 -0.00 0.08 -0.04 1.64 1.66 2kvsA6 LEU 38 HG -0.01 -0.09 -0.10 -0.04 1.64 1.39 2kvsA6 LEU 38 HD13 -0.01 0.03 -0.27 -0.04 0.93 0.64 2kvsA6 LEU 38 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2kvsA6 GLU 39 H -0.06 0.01 -0.16 -0.55 8.60 7.84 2kvsA6 GLU 39 HA -0.06 0.13 0.20 -0.75 4.29 3.81 2kvsA6 GLU 39 HB2 -0.08 0.04 0.01 -0.04 2.09 2.02 2kvsA6 GLU 39 HB3 -0.05 -0.08 -0.02 -0.04 1.99 1.80 2kvsA6 GLU 39 HG2 -0.10 -0.06 0.01 -0.04 2.34 2.14 2kvsA6 GLU 39 HG3 -0.11 -0.03 -0.03 -0.04 2.34 2.13 2kvsA6 GLU 40 H -0.07 -0.01 -0.49 -0.55 8.60 7.49 2kvsA6 GLU 40 HA -0.07 0.04 0.33 -0.75 4.29 3.83 2kvsA6 GLU 40 HB2 -0.03 0.12 -0.10 -0.04 2.09 2.04 2kvsA6 GLU 40 HB3 -0.03 0.17 0.32 -0.04 1.99 2.41 2kvsA6 GLU 40 HG2 -0.03 -0.07 -0.12 -0.04 2.34 2.08 2kvsA6 GLU 40 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 2kvsA6 ARG 41 H -0.06 0.56 -0.57 -0.55 8.46 7.84 2kvsA6 ARG 41 HA -0.06 0.16 0.55 -0.75 4.34 4.24 2kvsA6 ARG 41 HB2 0.00 -0.09 -0.03 -0.04 1.90 1.74 2kvsA6 ARG 41 HB3 0.02 -0.14 0.14 -0.04 1.80 1.79 2kvsA6 ARG 41 HG2 0.00 0.26 0.13 -0.04 1.67 2.02 2kvsA6 ARG 41 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2kvsA6 ARG 41 HD2 -0.01 -0.04 -0.19 -0.04 3.22 2.93 2kvsA6 ARG 41 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 2kvsA6 HIS 42 H 0.10 0.09 0.16 -0.55 8.41 8.21 2kvsA6 HIS 42 HA -0.09 0.23 0.82 -0.75 4.63 4.84 2kvsA6 HIS 42 HB2 -0.01 -0.03 0.17 -0.04 3.26 3.35 2kvsA6 HIS 42 HB3 -0.08 0.03 0.01 -0.04 3.20 3.12 2kvsA6 HIS 42 HD2 -0.08 -0.08 -0.02 -0.04 6.97 6.75 2kvsA6 HIS 42 HE1 0.04 0.07 0.00 -0.04 7.75 7.81 2kvsA6 GLN 43 H 0.07 0.12 0.16 -0.55 8.47 8.28 2kvsA6 GLN 43 HA -0.03 0.12 0.28 -0.75 4.36 3.98 2kvsA6 GLN 43 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 2kvsA6 GLN 43 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 2kvsA6 GLN 43 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 2kvsA6 GLN 43 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 2kvsA6 GLN 43 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 2kvsA6 GLN 43 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 2kvsA6 VAL 44 H 0.02 0.04 -0.41 -0.55 8.24 7.33 2kvsA6 VAL 44 HA 0.02 0.11 0.35 -0.75 4.13 3.85 2kvsA6 VAL 44 HB 0.36 0.07 -0.01 -0.04 2.12 2.49 2kvsA6 VAL 44 HG13 0.06 0.01 -0.00 -0.04 0.97 1.00 2kvsA6 VAL 44 HG23 0.04 0.01 -0.25 -0.04 0.95 0.72 2kvsA6 ILE 45 H 0.00 0.30 -0.38 -0.55 8.25 7.62 2kvsA6 ILE 45 HA 0.15 0.05 0.37 -0.75 4.18 3.99 2kvsA6 ILE 45 HB -0.19 0.05 0.04 -0.04 1.89 1.76 2kvsA6 ILE 45 HG12 -0.04 -0.01 0.01 -0.04 1.49 1.42 2kvsA6 ILE 45 HG13 -0.09 0.04 0.03 -0.04 1.21 1.16 2kvsA6 ILE 45 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.79 2kvsA6 ILE 45 HD13 -0.24 0.00 0.02 -0.04 0.88 0.62 2kvsA6 ARG 46 H -0.03 0.27 -0.29 -0.55 8.46 7.86 2kvsA6 ARG 46 HA 0.01 -0.00 0.32 -0.75 4.34 3.92 2kvsA6 ARG 46 HB2 -0.02 -0.07 0.11 -0.04 1.90 1.88 2kvsA6 ARG 46 HB3 -0.02 0.33 0.15 -0.04 1.80 2.22 2kvsA6 ARG 46 HG2 -0.01 0.04 -0.21 -0.04 1.67 1.44 2kvsA6 ARG 46 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 2kvsA6 ARG 46 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2kvsA6 ARG 46 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2kvsA6 ALA 47 H -0.03 0.33 -0.50 -0.55 8.40 7.66 2kvsA6 ALA 47 HA -0.08 0.11 0.67 -0.75 4.34 4.29 2kvsA6 ALA 47 HB3 -0.26 0.03 0.09 -0.04 1.41 1.23 2kvsA6 TYR 48 H 0.01 0.41 0.11 -0.55 8.29 8.27 2kvsA6 TYR 48 HA -0.02 0.08 0.34 -0.75 4.56 4.20 2kvsA6 TYR 48 HB2 -0.01 -0.00 0.13 -0.04 3.06 3.14 2kvsA6 TYR 48 HB3 -0.03 0.01 0.02 -0.04 2.98 2.94 2kvsA6 TYR 48 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.96 2kvsA6 TYR 48 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 2kvsA6 VAL 49 H 0.14 0.64 -0.04 -0.55 8.24 8.43 2kvsA6 VAL 49 HA 0.27 0.01 0.41 -0.75 4.13 4.07 2kvsA6 VAL 49 HB 0.25 0.01 0.09 -0.04 2.12 2.43 2kvsA6 VAL 49 HG13 0.22 0.02 0.05 -0.04 0.97 1.22 2kvsA6 VAL 49 HG23 0.09 0.04 -0.02 -0.04 0.95 1.02 2kvsA6 MET 50 H 0.06 0.24 -0.41 -0.55 8.47 7.82 2kvsA6 MET 50 HA 0.07 0.04 0.38 -0.75 4.52 4.26 2kvsA6 MET 50 HB2 0.00 0.17 0.08 -0.04 2.15 2.36 2kvsA6 MET 50 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 2kvsA6 MET 50 HG2 0.05 -0.10 -0.02 -0.04 2.63 2.52 2kvsA6 MET 50 HG3 0.04 0.05 0.04 -0.04 2.56 2.65 2kvsA6 MET 50 HE3 0.02 -0.02 0.00 -0.04 2.10 2.06 2kvsA6 SER 51 H 0.01 0.18 -0.34 -0.55 8.46 7.77 2kvsA6 SER 51 HA -0.02 0.06 0.48 -0.75 4.49 4.25 2kvsA6 SER 51 HB2 -0.05 -0.03 0.06 -0.04 3.95 3.89 2kvsA6 SER 51 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 2kvsA6 ASN 52 H -0.05 0.31 -0.17 -0.55 8.53 8.08 2kvsA6 ASN 52 HA -0.12 0.12 0.71 -0.75 4.76 4.71 2kvsA6 ASN 52 HB2 -0.49 -0.03 0.15 -0.04 2.88 2.48 2kvsA6 ASN 52 HB3 -0.47 -0.06 -0.01 -0.04 2.79 2.21 2kvsA6 ASN 52 HD21 -0.02 0.43 0.01 -0.04 7.03 7.41 2kvsA6 ASN 52 HD22 0.02 -0.08 -0.03 -0.04 7.74 7.61 2kvsA6 TYR 53 H -0.10 0.38 0.12 -0.55 8.29 8.14 2kvsA6 TYR 53 HA -0.03 -0.00 0.34 -0.75 4.56 4.12 2kvsA6 TYR 53 HB2 -0.02 0.14 -0.06 -0.04 3.06 3.08 2kvsA6 TYR 53 HB3 -0.06 -0.19 0.02 -0.04 2.98 2.71 2kvsA6 TYR 53 HD2 -0.03 0.02 0.05 -0.04 7.15 7.15 2kvsA6 TYR 53 HE2 0.15 -0.02 0.01 -0.04 6.85 6.95 2kvsA6 THR 54 H 0.08 -0.02 0.18 -0.55 8.28 7.97 2kvsA6 THR 54 HA -0.02 0.30 0.84 -0.75 4.39 4.76 2kvsA6 THR 54 HB -0.05 -0.01 0.04 -0.04 4.32 4.25 2kvsA6 THR 54 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.17 2kvsA6 ASP 55 H -0.03 0.01 0.14 -0.55 8.40 7.97 2kvsA6 ASP 55 HA -0.20 0.14 0.55 -0.75 4.63 4.35 2kvsA6 ASP 55 HB2 -0.10 -0.01 0.15 -0.04 2.71 2.71 2kvsA6 ASP 55 HB3 -0.09 -0.07 0.06 -0.04 2.70 2.56 2kvsA6 HIS 56 H -0.38 0.28 0.23 -0.55 8.41 7.99 2kvsA6 HIS 56 HA -0.02 0.10 0.41 -0.75 4.63 4.36 2kvsA6 HIS 56 HB2 -0.04 0.02 0.11 -0.04 3.26 3.31 2kvsA6 HIS 56 HB3 -0.03 -0.01 0.10 -0.04 3.20 3.22 2kvsA6 HIS 56 HD2 -0.00 0.00 0.03 -0.04 6.97 6.96 2kvsA6 HIS 56 HE1 -0.01 0.03 0.05 -0.04 7.75 7.78 2kvsA6 GLN 57 H -0.02 0.12 -0.28 -0.55 8.47 7.74 2kvsA6 GLN 57 HA -0.10 0.06 0.31 -0.75 4.36 3.88 2kvsA6 GLN 57 HB2 -0.09 0.00 -0.01 -0.04 2.15 2.01 2kvsA6 GLN 57 HB3 -0.11 0.08 0.04 -0.04 2.02 1.98 2kvsA6 GLN 57 HG2 -0.06 0.07 0.03 -0.04 2.40 2.40 2kvsA6 GLN 57 HG3 -0.08 0.02 0.03 -0.04 2.39 2.32 2kvsA6 GLN 57 HE21 -0.02 0.02 0.05 -0.04 6.97 6.98 2kvsA6 GLN 57 HE22 -0.04 0.07 0.03 -0.04 7.69 7.71 2kvsA6 LEU 58 H -0.13 0.35 -0.44 -0.55 8.37 7.61 2kvsA6 LEU 58 HA -0.26 0.15 0.81 -0.75 4.35 4.31 2kvsA6 LEU 58 HB2 -0.40 0.07 0.04 -0.04 1.64 1.30 2kvsA6 LEU 58 HB3 -1.11 0.03 0.10 -0.04 1.64 0.62 2kvsA6 LEU 58 HG -0.25 -0.11 -0.10 -0.04 1.64 1.14 2kvsA6 LEU 58 HD13 -0.46 0.00 0.01 -0.04 0.93 0.44 2kvsA6 LEU 58 HD23 -0.30 0.03 -0.10 -0.04 0.89 0.48 2kvsA6 ILE 59 H -0.05 0.15 -0.25 -0.55 8.25 7.55 2kvsA6 ILE 59 HA 0.06 0.17 0.68 -0.75 4.18 4.35 2kvsA6 ILE 59 HB 0.08 -0.16 0.13 -0.04 1.89 1.90 2kvsA6 ILE 59 HG12 0.18 0.18 -0.33 -0.04 1.49 1.48 2kvsA6 ILE 59 HG13 0.05 0.03 -0.33 -0.04 1.21 0.92 2kvsA6 ILE 59 HG23 0.09 -0.00 -0.23 -0.04 0.93 0.75 2kvsA6 ILE 59 HD13 0.06 0.05 -0.41 -0.04 0.88 0.54 2kvsA6 GLU 60 H 0.05 0.36 0.27 -0.55 8.60 8.74 2kvsA6 GLU 60 HA 0.04 0.07 0.33 -0.75 4.29 3.98 2kvsA6 GLU 60 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2kvsA6 GLU 60 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 2kvsA6 GLU 60 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2kvsA6 GLU 60 HG3 0.08 -0.03 0.09 -0.04 2.34 2.44 2kvsA6 THR 61 H -0.03 0.30 -0.24 -0.55 8.28 7.76 2kvsA6 THR 61 HA -0.05 0.06 0.49 -0.75 4.39 4.13 2kvsA6 THR 61 HB -0.09 0.08 -0.03 -0.04 4.32 4.23 2kvsA6 THR 61 HG23 -0.25 -0.00 -0.08 -0.04 1.22 0.84 2kvsA6 THR 62 H 0.04 0.19 -0.43 -0.55 8.28 7.53 2kvsA6 THR 62 HA 0.30 0.03 0.36 -0.75 4.39 4.33 2kvsA6 THR 62 HB 0.11 0.19 0.09 -0.04 4.32 4.67 2kvsA6 THR 62 HG23 0.26 -0.02 -0.12 -0.04 1.22 1.30 2kvsA6 ASN 63 H 0.09 0.57 -0.12 -0.55 8.53 8.53 2kvsA6 ASN 63 HA 0.06 -0.02 0.38 -0.75 4.76 4.42 2kvsA6 ASN 63 HB2 0.05 0.06 0.08 -0.04 2.88 3.02 2kvsA6 ASN 63 HB3 0.05 0.04 0.13 -0.04 2.79 2.97 2kvsA6 ASN 63 HD21 0.05 0.06 -0.22 -0.04 7.03 6.88 2kvsA6 ASN 63 HD22 0.03 -0.00 -0.10 -0.04 7.74 7.63 2kvsA6 ARG 64 H 0.10 0.60 -0.27 -0.55 8.46 8.34 2kvsA6 ARG 64 HA 0.11 0.00 0.43 -0.75 4.34 4.12 2kvsA6 ARG 64 HB2 0.10 0.07 0.15 -0.04 1.90 2.17 2kvsA6 ARG 64 HB3 0.18 0.13 0.19 -0.04 1.80 2.25 2kvsA6 ARG 64 HG2 0.19 -0.01 -0.17 -0.04 1.67 1.64 2kvsA6 ARG 64 HG3 0.12 -0.03 0.03 -0.04 1.67 1.76 2kvsA6 ARG 64 HD2 0.13 -0.01 -0.01 -0.04 3.22 3.28 2kvsA6 ARG 64 HD3 0.33 -0.01 -0.01 -0.04 3.22 3.48 2kvsA6 ALA 65 H 0.24 0.56 -0.15 -0.55 8.40 8.50 2kvsA6 ALA 65 HA 0.36 0.02 0.43 -0.75 4.34 4.41 2kvsA6 ALA 65 HB3 0.35 0.04 0.09 -0.04 1.41 1.85 2kvsA6 ILE 66 H 0.29 0.55 -0.19 -0.55 8.25 8.35 2kvsA6 ILE 66 HA 0.14 -0.02 0.47 -0.75 4.18 4.03 2kvsA6 ILE 66 HB 0.03 0.19 0.17 -0.04 1.89 2.24 2kvsA6 ILE 66 HG12 -0.70 -0.07 -0.01 -0.04 1.49 0.68 2kvsA6 ILE 66 HG13 -0.06 0.34 0.02 -0.04 1.21 1.47 2kvsA6 ILE 66 HG23 -0.04 -0.03 -0.10 -0.04 0.93 0.71 2kvsA6 ILE 66 HD13 -0.20 -0.03 -0.08 -0.04 0.88 0.53 2kvsA6 SER 67 H 0.11 0.66 -0.07 -0.55 8.46 8.61 2kvsA6 SER 67 HA 0.05 -0.02 0.39 -0.75 4.49 4.16 2kvsA6 SER 67 HB2 0.06 0.01 0.11 -0.04 3.95 4.09 2kvsA6 SER 67 HB3 0.09 0.11 0.16 -0.04 3.93 4.25 2kvsA6 LEU 68 H 0.13 0.59 -0.16 -0.55 8.37 8.37 2kvsA6 LEU 68 HA 0.09 0.04 0.55 -0.75 4.35 4.28 2kvsA6 LEU 68 HB2 0.24 0.08 0.14 -0.04 1.64 2.06 2kvsA6 LEU 68 HB3 0.24 -0.03 0.03 -0.04 1.64 1.84 2kvsA6 LEU 68 HG 0.16 0.23 0.06 -0.04 1.64 2.04 2kvsA6 LEU 68 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 2kvsA6 LEU 68 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.93 2kvsA6 TYR 69 H 0.01 0.57 -0.13 -0.55 8.29 8.18 2kvsA6 TYR 69 HA -0.50 0.03 0.38 -0.75 4.56 3.71 2kvsA6 TYR 69 HB2 -0.44 0.10 0.15 -0.04 3.06 2.83 2kvsA6 TYR 69 HB3 -0.10 0.06 0.25 -0.04 2.98 3.15 2kvsA6 TYR 69 HD2 -0.28 0.03 -0.08 -0.04 7.15 6.78 2kvsA6 TYR 69 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.63 2kvsA6 MET 70 H 0.08 0.63 -0.03 -0.55 8.47 8.60 2kvsA6 MET 70 HA -0.16 0.01 0.42 -0.75 4.52 4.04 2kvsA6 MET 70 HB2 -0.07 -0.04 0.05 -0.04 2.15 2.06 2kvsA6 MET 70 HB3 0.02 -0.04 0.11 -0.04 2.03 2.08 2kvsA6 MET 70 HG2 0.02 0.20 0.18 -0.04 2.63 2.99 2kvsA6 MET 70 HG3 -0.04 0.06 -0.04 -0.04 2.56 2.50 2kvsA6 MET 70 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.98 2kvsA6 ALA 71 H -0.05 0.36 -0.36 -0.55 8.40 7.80 2kvsA6 ALA 71 HA -0.33 -0.03 0.36 -0.75 4.34 3.59 2kvsA6 ALA 71 HB3 0.10 0.05 0.13 -0.04 1.41 1.65 2kvsA6 ASN 72 H -0.04 0.60 -0.14 -0.55 8.53 8.40 2kvsA6 ASN 72 HA 0.21 -0.01 0.41 -0.75 4.76 4.62 2kvsA6 ASN 72 HB2 0.06 0.02 0.12 -0.04 2.88 3.04 2kvsA6 ASN 72 HB3 -0.14 0.13 0.16 -0.04 2.79 2.91 2kvsA6 ASN 72 HD21 -0.05 -0.00 -0.02 -0.04 7.03 6.92 2kvsA6 ASN 72 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.61 2kvsA6 LEU 73 H -0.20 0.38 -0.23 -0.55 8.37 7.78 2kvsA6 LEU 73 HA -0.06 0.06 0.32 -0.75 4.35 3.92 2kvsA6 LEU 73 HB2 -0.35 0.03 0.11 -0.04 1.64 1.39 2kvsA6 LEU 73 HB3 -0.20 0.03 0.20 -0.04 1.64 1.62 2kvsA6 LEU 73 HG -0.19 -0.06 -0.01 -0.04 1.64 1.34 2kvsA6 LEU 73 HD13 -0.15 -0.01 -0.23 -0.04 0.93 0.50 2kvsA6 LEU 73 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.75 2kvsA6 GLU 74 H -0.17 0.62 0.07 -0.55 8.60 8.58 2kvsA6 GLU 74 HA -0.02 0.02 0.27 -0.75 4.29 3.81 2kvsA6 GLU 74 HB2 -0.12 -0.02 0.02 -0.04 2.09 1.93 2kvsA6 GLU 74 HB3 -0.14 -0.03 0.11 -0.04 1.99 1.88 2kvsA6 GLU 74 HG2 -0.37 0.32 0.21 -0.04 2.34 2.46 2kvsA6 GLU 74 HG3 -0.84 0.02 0.07 -0.04 2.34 1.54 2kvsA6 HIS 75 H -0.25 0.52 -0.20 -0.55 8.41 7.93 2kvsA6 HIS 75 HA 0.07 0.01 0.42 -0.75 4.63 4.37 2kvsA6 HIS 75 HB2 -0.08 0.14 0.12 -0.04 3.26 3.39 2kvsA6 HIS 75 HB3 -0.08 -0.07 0.04 -0.04 3.20 3.04 2kvsA6 HIS 75 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2kvsA6 HIS 75 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 2kvsA6 HIS 76 H 0.14 0.47 -0.14 -0.55 8.41 8.34 2kvsA6 HIS 76 HA 0.10 0.05 0.59 -0.75 4.63 4.61 2kvsA6 HIS 76 HB2 0.02 0.13 0.16 -0.04 3.26 3.53 2kvsA6 HIS 76 HB3 0.00 0.05 0.18 -0.04 3.20 3.39 2kvsA6 HIS 76 HD2 0.06 0.22 0.17 -0.04 6.97 7.38 2kvsA6 HIS 76 HE1 0.05 -0.09 -0.02 -0.04 7.75 7.65 2kvsA6 HIS 77 H 0.18 0.19 -0.54 -0.55 8.41 7.68 2kvsA6 HIS 77 HA 0.03 0.14 0.83 -0.75 4.63 4.88 2kvsA6 HIS 77 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 2kvsA6 HIS 77 HB3 0.01 0.04 0.08 -0.04 3.20 3.28 2kvsA6 HIS 77 HD2 -0.00 0.01 0.06 -0.04 6.97 6.98 2kvsA6 HIS 77 HE1 0.00 -0.05 0.00 -0.04 7.75 7.67 2kvsA6 HIS 78 H 0.17 0.19 -0.09 -0.55 8.41 8.13 2kvsA6 HIS 78 HA -0.14 0.08 0.84 -0.75 4.63 4.66 2kvsA6 HIS 78 HB2 0.05 0.01 0.11 -0.04 3.26 3.39 2kvsA6 HIS 78 HB3 0.09 0.05 0.18 -0.04 3.20 3.47 2kvsA6 HIS 78 HD2 -0.06 0.01 0.08 -0.04 6.97 6.96 2kvsA6 HIS 78 HE1 0.10 -0.04 0.00 -0.04 7.75 7.77 2kvsA6 HIS 79 H 0.09 0.44 0.13 -0.55 8.41 8.52 2kvsA6 HIS 79 HA -0.08 0.13 0.57 -0.75 4.63 4.50 2kvsA6 HIS 79 HB2 -0.02 0.09 0.03 -0.04 3.26 3.33 2kvsA6 HIS 79 HB3 -0.00 -0.26 0.17 -0.04 3.20 3.06 2kvsA6 HIS 79 HD2 0.12 -0.03 -0.13 -0.04 6.97 6.89 2kvsA6 HIS 79 HE1 -0.10 -0.04 0.03 -0.04 7.75 7.60 2kvsA6 HIS 80 H 0.27 0.07 0.05 -0.55 8.41 8.25 2kvsA6 HIS 80 HA 0.08 0.17 0.30 -0.75 4.63 4.43 2kvsA6 HIS 80 HB2 0.06 0.00 0.07 -0.04 3.26 3.36 2kvsA6 HIS 80 HB3 0.06 -0.01 0.10 -0.04 3.20 3.30 2kvsA6 HIS 80 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 2kvsA6 HIS 80 HE1 0.03 -0.01 0.02 -0.04 7.75 7.74