============================================================================= 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 1.988 1.480 -0.779 -99.200 -91.000 TYR 9 0.840 9.534 2.184 -4.397 -99.200 -91.000 PHE 11 1.000 -1.820 1.618 -7.042 -99.200 -91.000 PHE 15 1.000 -1.741 7.318 -7.263 -99.200 -91.000 PHE 22 1.000 -4.274 11.645 -1.999 -99.200 -91.000 HIS 28 0.900 9.108 8.914 5.461 -99.200 -91.000 PHE 35 1.000 14.545 0.971 9.875 -99.200 -91.000 HIS 42 0.900 0.257 -8.986 -1.831 -99.200 -91.000 TYR 48 0.840 7.007 -1.963 8.076 -99.200 -91.000 TYR 53 0.840 4.095 7.001 8.082 -99.200 -91.000 HIS 56 0.900 -7.754 10.754 9.003 -99.200 -91.000 TYR 69 0.840 -0.594 -3.874 -6.522 -99.200 -91.000 HIS 75 0.900 -13.227 -8.665 -7.487 -99.200 -91.000 HIS 76 0.900 -5.120 -10.694 -13.226 -99.200 -91.000 HIS 77 0.900 -6.373 -17.768 -9.738 -99.200 -91.000 HIS 78 0.900 -9.362 -17.691 -5.959 -99.200 -91.000 HIS 79 0.900 -15.604 -15.913 -10.653 -99.200 -91.000 HIS 80 0.900 -12.263 -11.639 -1.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA15 MET 1 HA -0.01 -0.06 0.21 -0.75 4.52 3.91 2kvsA15 MET 1 HB2 -0.01 0.01 -0.00 -0.04 2.15 2.11 2kvsA15 MET 1 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.99 2kvsA15 MET 1 HG2 -0.01 0.02 0.02 -0.04 2.63 2.63 2kvsA15 MET 1 HG3 -0.01 -0.00 0.06 -0.04 2.56 2.57 2kvsA15 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 2kvsA15 ALA 2 H -0.01 0.10 0.11 -0.55 8.40 8.05 2kvsA15 ALA 2 HA -0.01 -0.00 0.32 -0.75 4.34 3.89 2kvsA15 ALA 2 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2kvsA15 GLY 3 H -0.01 0.10 -0.24 -0.55 8.43 7.74 2kvsA15 GLY 3 HA2 -0.01 0.12 0.52 -0.51 4.01 4.14 2kvsA15 GLY 3 HA3 -0.01 0.07 0.19 -0.51 4.01 3.75 2kvsA15 ASP 4 H -0.01 0.17 -0.04 -0.55 8.40 7.97 2kvsA15 ASP 4 HA -0.02 0.06 0.36 -0.75 4.63 4.28 2kvsA15 ASP 4 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.67 2kvsA15 ASP 4 HB3 -0.03 0.14 -0.04 -0.04 2.70 2.73 2kvsA15 PRO 5 HA -0.01 0.11 0.42 -0.51 4.44 4.44 2kvsA15 PRO 5 HB2 0.01 -0.09 0.24 -0.04 2.28 2.40 2kvsA15 PRO 5 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 2kvsA15 PRO 5 HG2 0.05 0.10 0.17 -0.04 2.03 2.32 2kvsA15 PRO 5 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 2kvsA15 PRO 5 HD2 0.01 0.14 0.13 -0.04 3.68 3.91 2kvsA15 PRO 5 HD3 0.00 0.09 -0.01 -0.04 3.65 3.69 2kvsA15 MET 6 H -0.01 0.30 0.07 -0.55 8.47 8.28 2kvsA15 MET 6 HA 0.02 0.02 0.31 -0.75 4.52 4.13 2kvsA15 MET 6 HB2 -0.03 0.28 -0.14 -0.04 2.15 2.22 2kvsA15 MET 6 HB3 -0.03 -0.10 0.17 -0.04 2.03 2.03 2kvsA15 MET 6 HG2 -0.07 -0.03 -0.01 -0.04 2.63 2.48 2kvsA15 MET 6 HG3 -0.05 -0.03 -0.38 -0.04 2.56 2.06 2kvsA15 MET 6 HE3 -0.10 -0.01 -0.00 -0.04 2.10 1.95 2kvsA15 THR 7 H -0.12 0.10 -0.35 -0.55 8.28 7.36 2kvsA15 THR 7 HA -0.23 0.15 0.29 -0.75 4.39 3.85 2kvsA15 THR 7 HB -1.51 0.04 0.00 -0.04 4.32 2.82 2kvsA15 THR 7 HG23 -0.26 0.02 0.02 -0.04 1.22 0.96 2kvsA15 PHE 8 H -0.05 0.10 -0.15 -0.55 8.34 7.69 2kvsA15 PHE 8 HA 0.04 0.08 0.35 -0.75 4.62 4.34 2kvsA15 PHE 8 HB2 -0.04 0.04 0.03 -0.04 3.15 3.13 2kvsA15 PHE 8 HB3 -0.00 -0.02 -0.02 -0.04 3.06 2.98 2kvsA15 PHE 8 HD2 0.04 -0.00 -0.14 -0.04 7.28 7.14 2kvsA15 PHE 8 HE2 0.01 0.04 -0.11 -0.04 7.38 7.29 2kvsA15 PHE 8 HZ -0.01 0.00 -0.11 -0.04 7.32 7.17 2kvsA15 TYR 9 H 0.21 0.11 -0.45 -0.55 8.29 7.62 2kvsA15 TYR 9 HA -0.11 0.02 0.32 -0.75 4.56 4.03 2kvsA15 TYR 9 HB2 0.04 -0.08 0.07 -0.04 3.06 3.06 2kvsA15 TYR 9 HB3 -0.01 0.22 0.18 -0.04 2.98 3.33 2kvsA15 TYR 9 HD2 0.01 -0.01 -0.14 -0.04 7.15 6.97 2kvsA15 TYR 9 HE2 0.00 0.02 -0.12 -0.04 6.85 6.71 2kvsA15 ASN 10 H 0.14 0.50 0.00 -0.55 8.53 8.63 2kvsA15 ASN 10 HA 0.04 0.03 0.39 -0.75 4.76 4.46 2kvsA15 ASN 10 HB2 0.08 0.04 0.11 -0.04 2.88 3.08 2kvsA15 ASN 10 HB3 0.05 0.07 0.11 -0.04 2.79 2.99 2kvsA15 ASN 10 HD21 0.11 0.02 -0.23 -0.04 7.03 6.89 2kvsA15 ASN 10 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.67 2kvsA15 PHE 11 H 0.14 0.49 -0.29 -0.55 8.34 8.12 2kvsA15 PHE 11 HA 0.08 0.04 0.44 -0.75 4.62 4.43 2kvsA15 PHE 11 HB2 0.38 0.03 0.07 -0.04 3.15 3.59 2kvsA15 PHE 11 HB3 0.03 0.08 0.17 -0.04 3.06 3.30 2kvsA15 PHE 11 HD2 0.03 0.02 -0.07 -0.04 7.28 7.23 2kvsA15 PHE 11 HE2 -0.04 -0.00 -0.02 -0.04 7.38 7.27 2kvsA15 PHE 11 HZ 0.08 -0.00 -0.02 -0.04 7.32 7.34 2kvsA15 ILE 12 H -0.13 0.64 -0.04 -0.55 8.25 8.18 2kvsA15 ILE 12 HA 0.04 0.00 0.36 -0.75 4.18 3.83 2kvsA15 ILE 12 HB -0.62 0.02 0.07 -0.04 1.89 1.32 2kvsA15 ILE 12 HG12 -0.17 -0.03 -0.06 -0.04 1.49 1.18 2kvsA15 ILE 12 HG13 -0.08 -0.05 -0.01 -0.04 1.21 1.02 2kvsA15 ILE 12 HG23 -0.40 0.05 -0.01 -0.04 0.93 0.52 2kvsA15 ILE 12 HD13 -0.23 -0.00 -0.05 -0.04 0.88 0.55 2kvsA15 MET 13 H -0.17 0.41 -0.45 -0.55 8.47 7.72 2kvsA15 MET 13 HA -0.17 0.00 0.35 -0.75 4.52 3.95 2kvsA15 MET 13 HB2 -0.11 0.26 0.11 -0.04 2.15 2.38 2kvsA15 MET 13 HB3 -0.10 -0.05 -0.01 -0.04 2.03 1.83 2kvsA15 MET 13 HG2 -0.36 0.41 0.03 -0.04 2.63 2.66 2kvsA15 MET 13 HG3 -0.09 -0.04 -0.01 -0.04 2.56 2.37 2kvsA15 MET 13 HE3 -0.61 -0.01 -0.12 -0.04 2.10 1.32 2kvsA15 GLY 14 H -0.15 0.40 -0.29 -0.55 8.43 7.84 2kvsA15 GLY 14 HA2 -0.18 0.05 0.47 -0.51 4.01 3.85 2kvsA15 GLY 14 HA3 -0.35 0.10 0.32 -0.51 4.01 3.57 2kvsA15 PHE 15 H 0.06 0.29 -0.20 -0.55 8.34 7.94 2kvsA15 PHE 15 HA -0.05 0.09 0.53 -0.75 4.62 4.44 2kvsA15 PHE 15 HB2 -0.06 0.13 0.04 -0.04 3.15 3.22 2kvsA15 PHE 15 HB3 0.03 -0.17 0.10 -0.04 3.06 2.99 2kvsA15 PHE 15 HD2 -0.13 0.01 0.08 -0.04 7.28 7.19 2kvsA15 PHE 15 HE2 -0.53 0.04 -0.02 -0.04 7.38 6.82 2kvsA15 PHE 15 HZ -0.17 0.01 -0.02 -0.04 7.32 7.10 2kvsA15 GLN 16 H 0.00 0.27 -0.52 -0.55 8.47 7.67 2kvsA15 GLN 16 HA 0.02 0.01 0.62 -0.75 4.36 4.26 2kvsA15 GLN 16 HB2 -0.05 -0.06 0.01 -0.04 2.15 2.02 2kvsA15 GLN 16 HB3 -0.07 0.16 0.08 -0.04 2.02 2.15 2kvsA15 GLN 16 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 2kvsA15 GLN 16 HG3 -0.05 -0.05 -0.16 -0.04 2.39 2.09 2kvsA15 GLN 16 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 2kvsA15 GLN 16 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 2kvsA15 ASN 17 H -0.06 0.28 -0.18 -0.55 8.53 8.02 2kvsA15 ASN 17 HA -0.04 0.01 0.38 -0.75 4.76 4.36 2kvsA15 ASN 17 HB2 -0.07 0.04 0.17 -0.04 2.88 2.97 2kvsA15 ASN 17 HB3 -0.08 0.03 0.20 -0.04 2.79 2.89 2kvsA15 ASN 17 HD21 -0.04 0.01 0.02 -0.04 7.03 6.98 2kvsA15 ASN 17 HD22 -0.04 -0.03 -0.00 -0.04 7.74 7.63 2kvsA15 ASP 18 H -0.05 0.20 -0.08 -0.55 8.40 7.93 2kvsA15 ASP 18 HA -0.01 0.14 0.86 -0.75 4.63 4.86 2kvsA15 ASP 18 HB2 -0.01 0.00 -0.04 -0.04 2.71 2.62 2kvsA15 ASP 18 HB3 -0.03 0.01 0.04 -0.04 2.70 2.67 2kvsA15 ASN 19 H -0.00 0.14 0.02 -0.55 8.53 8.14 2kvsA15 ASN 19 HA 0.02 0.09 0.15 -0.75 4.76 4.27 2kvsA15 ASN 19 HB2 0.00 -0.04 0.17 -0.04 2.88 2.97 2kvsA15 ASN 19 HB3 0.00 -0.02 0.01 -0.04 2.79 2.74 2kvsA15 ASN 19 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2kvsA15 ASN 19 HD22 0.00 0.02 0.00 -0.04 7.74 7.73 2kvsA15 THR 20 H 0.06 0.42 0.43 -0.55 8.28 8.64 2kvsA15 THR 20 HA 0.01 0.22 0.87 -0.75 4.39 4.74 2kvsA15 THR 20 HB 0.16 -0.08 0.19 -0.04 4.32 4.55 2kvsA15 THR 20 HG23 0.12 0.12 0.05 -0.04 1.22 1.47 2kvsA15 PRO 21 HA -0.13 0.11 0.39 -0.51 4.44 4.30 2kvsA15 PRO 21 HB2 -0.51 -0.00 -0.00 -0.04 2.28 1.73 2kvsA15 PRO 21 HB3 -0.21 0.07 0.13 -0.04 2.02 1.96 2kvsA15 PRO 21 HG2 -0.92 0.00 0.10 -0.04 2.03 1.17 2kvsA15 PRO 21 HG3 -0.29 0.09 0.10 -0.04 2.03 1.89 2kvsA15 PRO 21 HD2 -0.10 0.12 0.29 -0.04 3.68 3.94 2kvsA15 PRO 21 HD3 -0.11 0.22 0.20 -0.04 3.65 3.91 2kvsA15 PHE 22 H -0.23 0.10 -0.36 -0.55 8.34 7.29 2kvsA15 PHE 22 HA -0.01 0.17 0.66 -0.75 4.62 4.69 2kvsA15 PHE 22 HB2 -0.04 0.03 0.06 -0.04 3.15 3.15 2kvsA15 PHE 22 HB3 -0.13 0.02 0.08 -0.04 3.06 2.98 2kvsA15 PHE 22 HD2 0.03 0.17 0.08 -0.04 7.28 7.51 2kvsA15 PHE 22 HE2 0.03 0.00 0.02 -0.04 7.38 7.40 2kvsA15 PHE 22 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 2kvsA15 GLY 23 H 0.16 0.07 -0.10 -0.55 8.43 8.01 2kvsA15 GLY 23 HA2 0.09 -0.01 0.21 -0.51 4.01 3.80 2kvsA15 GLY 23 HA3 0.10 0.37 0.22 -0.51 4.01 4.19 2kvsA15 ILE 24 H 0.03 0.29 -0.58 -0.55 8.25 7.44 2kvsA15 ILE 24 HA 0.04 0.07 0.40 -0.75 4.18 3.94 2kvsA15 ILE 24 HB 0.02 0.09 -0.03 -0.04 1.89 1.93 2kvsA15 ILE 24 HG12 -0.01 0.16 -0.00 -0.04 1.49 1.59 2kvsA15 ILE 24 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.12 2kvsA15 ILE 24 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 2kvsA15 ILE 24 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 2kvsA15 LEU 25 H 0.07 0.42 -0.33 -0.55 8.37 7.98 2kvsA15 LEU 25 HA 0.11 0.02 0.40 -0.75 4.35 4.14 2kvsA15 LEU 25 HB2 0.09 0.00 0.15 -0.04 1.64 1.83 2kvsA15 LEU 25 HB3 0.08 0.09 0.11 -0.04 1.64 1.87 2kvsA15 LEU 25 HG 0.10 0.04 0.03 -0.04 1.64 1.77 2kvsA15 LEU 25 HD13 0.25 -0.01 -0.24 -0.04 0.93 0.88 2kvsA15 LEU 25 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 2kvsA15 ALA 26 H 0.03 0.22 -0.26 -0.55 8.40 7.85 2kvsA15 ALA 26 HA -0.05 -0.01 0.30 -0.75 4.34 3.83 2kvsA15 ALA 26 HB3 -0.10 0.05 -0.04 -0.04 1.41 1.28 2kvsA15 GLU 27 H 0.04 0.43 -0.25 -0.55 8.60 8.27 2kvsA15 GLU 27 HA 0.03 0.05 0.39 -0.75 4.29 4.00 2kvsA15 GLU 27 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 2kvsA15 GLU 27 HB3 0.07 0.13 0.16 -0.04 1.99 2.31 2kvsA15 GLU 27 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 2kvsA15 GLU 27 HG3 0.06 -0.02 -0.18 -0.04 2.34 2.16 2kvsA15 HIS 28 H 0.17 0.51 -0.16 -0.55 8.41 8.38 2kvsA15 HIS 28 HA 0.06 0.05 0.44 -0.75 4.63 4.42 2kvsA15 HIS 28 HB2 0.09 0.03 0.09 -0.04 3.26 3.43 2kvsA15 HIS 28 HB3 0.12 0.06 0.13 -0.04 3.20 3.46 2kvsA15 HIS 28 HD2 0.05 0.01 0.02 -0.04 6.97 6.99 2kvsA15 HIS 28 HE1 0.06 0.03 -0.05 -0.04 7.75 7.75 2kvsA15 VAL 29 H 0.16 0.67 -0.04 -0.55 8.24 8.48 2kvsA15 VAL 29 HA 0.08 0.00 0.35 -0.75 4.13 3.81 2kvsA15 VAL 29 HB 0.18 -0.05 0.00 -0.04 2.12 2.21 2kvsA15 VAL 29 HG13 0.18 0.04 -0.02 -0.04 0.97 1.13 2kvsA15 VAL 29 HG23 0.18 0.03 -0.05 -0.04 0.95 1.06 2kvsA15 SER 30 H 0.11 0.38 -0.53 -0.55 8.46 7.87 2kvsA15 SER 30 HA 0.23 0.02 0.55 -0.75 4.49 4.54 2kvsA15 SER 30 HB2 0.17 0.02 0.08 -0.04 3.95 4.18 2kvsA15 SER 30 HB3 0.07 0.25 0.13 -0.04 3.93 4.33 2kvsA15 GLU 31 H -0.02 0.34 -0.16 -0.55 8.60 8.21 2kvsA15 GLU 31 HA -0.02 0.04 0.52 -0.75 4.29 4.07 2kvsA15 GLU 31 HB2 -0.08 -0.00 0.16 -0.04 2.09 2.13 2kvsA15 GLU 31 HB3 -0.32 0.20 0.26 -0.04 1.99 2.08 2kvsA15 GLU 31 HG2 -0.11 -0.00 -0.24 -0.04 2.34 1.95 2kvsA15 GLU 31 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.26 2kvsA15 ASP 32 H -0.16 0.50 -0.04 -0.55 8.40 8.16 2kvsA15 ASP 32 HA -0.02 0.05 0.31 -0.75 4.63 4.22 2kvsA15 ASP 32 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 2kvsA15 ASP 32 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 2kvsA15 LYS 33 H 0.01 0.20 -1.11 -0.55 8.42 6.96 2kvsA15 LYS 33 HA -0.02 -0.02 0.47 -0.75 4.32 4.01 2kvsA15 LYS 33 HB2 -0.01 0.04 0.19 -0.04 1.87 2.05 2kvsA15 LYS 33 HB3 -0.01 0.14 0.10 -0.04 1.79 1.98 2kvsA15 LYS 33 HG2 -0.13 -0.08 0.10 -0.04 1.46 1.31 2kvsA15 LYS 33 HG3 -0.18 -0.04 0.04 -0.04 1.46 1.24 2kvsA15 LYS 33 HD2 -0.04 0.01 -0.27 -0.04 1.69 1.35 2kvsA15 LYS 33 HD3 -0.09 -0.06 -0.03 -0.04 1.68 1.47 2kvsA15 LYS 33 HE2 -0.02 0.12 -0.08 -0.04 2.99 2.97 2kvsA15 LYS 33 HE3 -0.03 -0.05 -0.08 -0.04 2.99 2.79 2kvsA15 ALA 34 H 0.03 0.41 -0.26 -0.55 8.40 8.03 2kvsA15 ALA 34 HA 0.01 0.06 0.50 -0.75 4.34 4.17 2kvsA15 ALA 34 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 2kvsA15 PHE 35 H 0.13 0.39 -0.90 -0.55 8.34 7.41 2kvsA15 PHE 35 HA 0.00 0.16 0.85 -0.75 4.62 4.88 2kvsA15 PHE 35 HB2 0.00 -0.07 -0.11 -0.04 3.15 2.93 2kvsA15 PHE 35 HB3 -0.00 0.14 0.04 -0.04 3.06 3.20 2kvsA15 PHE 35 HD2 0.04 -0.01 -0.16 -0.04 7.28 7.11 2kvsA15 PHE 35 HE2 0.07 -0.02 -0.01 -0.04 7.38 7.38 2kvsA15 PHE 35 HZ 0.05 -0.04 0.00 -0.04 7.32 7.29 2kvsA15 PRO 36 HA -0.13 -0.03 0.41 -0.51 4.44 4.18 2kvsA15 PRO 36 HB2 -0.23 0.03 0.09 -0.04 2.28 2.13 2kvsA15 PRO 36 HB3 -0.20 0.01 0.10 -0.04 2.02 1.89 2kvsA15 PRO 36 HG2 -1.18 0.03 0.12 -0.04 2.03 0.96 2kvsA15 PRO 36 HG3 -0.44 0.03 0.09 -0.04 2.03 1.67 2kvsA15 PRO 36 HD2 -1.23 0.10 0.23 -0.04 3.68 2.73 2kvsA15 PRO 36 HD3 -0.34 0.14 0.12 -0.04 3.65 3.53 2kvsA15 ARG 37 H -0.01 0.04 0.31 -0.55 8.46 8.25 2kvsA15 ARG 37 HA 0.19 0.19 0.81 -0.75 4.34 4.78 2kvsA15 ARG 37 HB2 -0.04 -0.00 0.14 -0.04 1.90 1.95 2kvsA15 ARG 37 HB3 -0.26 -0.12 -0.06 -0.04 1.80 1.32 2kvsA15 ARG 37 HG2 -0.06 -0.06 -0.09 -0.04 1.67 1.41 2kvsA15 ARG 37 HG3 0.28 0.08 -0.60 -0.04 1.67 1.39 2kvsA15 ARG 37 HD2 0.04 -0.06 -0.08 -0.04 3.22 3.09 2kvsA15 ARG 37 HD3 0.03 0.25 -0.04 -0.04 3.22 3.42 2kvsA15 LEU 38 H -0.02 0.12 0.19 -0.55 8.37 8.11 2kvsA15 LEU 38 HA -0.01 0.04 0.36 -0.75 4.35 3.98 2kvsA15 LEU 38 HB2 0.03 0.14 -0.11 -0.04 1.64 1.66 2kvsA15 LEU 38 HB3 0.01 -0.01 0.17 -0.04 1.64 1.77 2kvsA15 LEU 38 HG -0.02 0.04 0.06 -0.04 1.64 1.69 2kvsA15 LEU 38 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2kvsA15 LEU 38 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2kvsA15 GLU 39 H -0.03 0.13 -0.06 -0.55 8.60 8.09 2kvsA15 GLU 39 HA 0.04 0.16 0.58 -0.75 4.29 4.32 2kvsA15 GLU 39 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 2kvsA15 GLU 39 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 2kvsA15 GLU 39 HG2 -0.12 0.06 -0.19 -0.04 2.34 2.04 2kvsA15 GLU 39 HG3 -0.16 -0.05 -0.25 -0.04 2.34 1.84 2kvsA15 GLU 40 H 0.03 0.37 0.14 -0.55 8.60 8.60 2kvsA15 GLU 40 HA 0.04 0.06 0.83 -0.75 4.29 4.46 2kvsA15 GLU 40 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 2kvsA15 GLU 40 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2kvsA15 GLU 40 HG2 0.00 -0.04 -0.22 -0.04 2.34 2.04 2kvsA15 GLU 40 HG3 0.01 0.02 -0.20 -0.04 2.34 2.13 2kvsA15 ARG 41 H 0.03 0.13 0.17 -0.55 8.46 8.24 2kvsA15 ARG 41 HA -0.06 0.12 0.49 -0.75 4.34 4.14 2kvsA15 ARG 41 HB2 0.02 -0.04 0.22 -0.04 1.90 2.06 2kvsA15 ARG 41 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.83 2kvsA15 ARG 41 HG2 -0.03 0.07 0.08 -0.04 1.67 1.75 2kvsA15 ARG 41 HG3 -0.00 -0.01 0.15 -0.04 1.67 1.76 2kvsA15 ARG 41 HD2 -0.00 0.09 0.06 -0.04 3.22 3.33 2kvsA15 ARG 41 HD3 0.01 0.01 0.10 -0.04 3.22 3.30 2kvsA15 HIS 42 H -0.14 0.24 0.24 -0.55 8.41 8.20 2kvsA15 HIS 42 HA -0.01 0.04 0.16 -0.75 4.63 4.07 2kvsA15 HIS 42 HB2 0.01 0.00 0.06 -0.04 3.26 3.30 2kvsA15 HIS 42 HB3 0.03 0.02 0.06 -0.04 3.20 3.26 2kvsA15 HIS 42 HD2 -0.01 0.19 0.14 -0.04 6.97 7.24 2kvsA15 HIS 42 HE1 0.03 0.03 0.11 -0.04 7.75 7.88 2kvsA15 GLN 43 H 0.04 0.03 -0.50 -0.55 8.47 7.49 2kvsA15 GLN 43 HA 0.03 0.14 0.45 -0.75 4.36 4.22 2kvsA15 GLN 43 HB2 0.01 0.02 0.02 -0.04 2.15 2.17 2kvsA15 GLN 43 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2kvsA15 GLN 43 HG2 0.01 0.00 0.03 -0.04 2.40 2.39 2kvsA15 GLN 43 HG3 0.00 0.04 -0.02 -0.04 2.39 2.37 2kvsA15 GLN 43 HE21 -0.01 0.03 -0.09 -0.04 6.97 6.85 2kvsA15 GLN 43 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 2kvsA15 VAL 44 H 0.05 0.35 -0.11 -0.55 8.24 7.98 2kvsA15 VAL 44 HA 0.04 0.07 0.23 -0.75 4.13 3.71 2kvsA15 VAL 44 HB 0.18 0.07 0.05 -0.04 2.12 2.38 2kvsA15 VAL 44 HG13 0.05 -0.00 0.09 -0.04 0.97 1.07 2kvsA15 VAL 44 HG23 0.13 0.14 -0.01 -0.04 0.95 1.17 2kvsA15 ILE 45 H 0.05 0.23 -0.34 -0.55 8.25 7.64 2kvsA15 ILE 45 HA 0.11 0.07 0.29 -0.75 4.18 3.89 2kvsA15 ILE 45 HB -0.21 0.10 -0.02 -0.04 1.89 1.72 2kvsA15 ILE 45 HG12 -0.07 0.01 -0.05 -0.04 1.49 1.35 2kvsA15 ILE 45 HG13 -0.00 0.03 -0.08 -0.04 1.21 1.11 2kvsA15 ILE 45 HG23 -0.53 -0.01 -0.09 -0.04 0.93 0.27 2kvsA15 ILE 45 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 2kvsA15 ARG 46 H -0.03 0.31 -0.35 -0.55 8.46 7.83 2kvsA15 ARG 46 HA -0.08 -0.01 0.37 -0.75 4.34 3.87 2kvsA15 ARG 46 HB2 -0.05 -0.01 0.06 -0.04 1.90 1.86 2kvsA15 ARG 46 HB3 -0.02 0.21 0.10 -0.04 1.80 2.05 2kvsA15 ARG 46 HG2 -0.02 0.01 -0.16 -0.04 1.67 1.46 2kvsA15 ARG 46 HG3 -0.04 -0.05 0.04 -0.04 1.67 1.57 2kvsA15 ARG 46 HD2 -0.02 0.00 0.00 -0.04 3.22 3.17 2kvsA15 ARG 46 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2kvsA15 ALA 47 H 0.02 0.32 -0.29 -0.55 8.40 7.89 2kvsA15 ALA 47 HA -0.03 0.04 0.40 -0.75 4.34 4.00 2kvsA15 ALA 47 HB3 -0.10 0.04 0.08 -0.04 1.41 1.39 2kvsA15 TYR 48 H 0.13 0.37 -0.11 -0.55 8.29 8.14 2kvsA15 TYR 48 HA 0.05 0.06 0.36 -0.75 4.56 4.27 2kvsA15 TYR 48 HB2 -0.03 0.10 0.15 -0.04 3.06 3.24 2kvsA15 TYR 48 HB3 0.05 -0.01 -0.03 -0.04 2.98 2.95 2kvsA15 TYR 48 HD2 0.04 0.05 -0.07 -0.04 7.15 7.13 2kvsA15 TYR 48 HE2 0.09 0.00 -0.07 -0.04 6.85 6.83 2kvsA15 VAL 49 H 0.04 0.40 -0.18 -0.55 8.24 7.96 2kvsA15 VAL 49 HA -0.17 0.04 0.34 -0.75 4.13 3.59 2kvsA15 VAL 49 HB -0.23 -0.05 -0.06 -0.04 2.12 1.73 2kvsA15 VAL 49 HG13 -0.33 0.01 -0.02 -0.04 0.97 0.60 2kvsA15 VAL 49 HG23 -0.09 0.04 0.11 -0.04 0.95 0.96 2kvsA15 MET 50 H 0.00 0.55 0.00 -0.55 8.47 8.48 2kvsA15 MET 50 HA 0.02 0.03 0.22 -0.75 4.52 4.04 2kvsA15 MET 50 HB2 -0.00 0.09 0.09 -0.04 2.15 2.29 2kvsA15 MET 50 HB3 -0.00 -0.03 0.08 -0.04 2.03 2.04 2kvsA15 MET 50 HG2 -0.01 -0.08 0.03 -0.04 2.63 2.53 2kvsA15 MET 50 HG3 -0.02 0.11 0.15 -0.04 2.56 2.75 2kvsA15 MET 50 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2kvsA15 SER 51 H 0.05 0.28 -0.52 -0.55 8.46 7.73 2kvsA15 SER 51 HA 0.01 0.07 0.64 -0.75 4.49 4.46 2kvsA15 SER 51 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 2kvsA15 SER 51 HB3 0.01 0.13 0.10 -0.04 3.93 4.14 2kvsA15 ASN 52 H 0.17 0.33 -0.04 -0.55 8.53 8.44 2kvsA15 ASN 52 HA -0.01 0.15 0.73 -0.75 4.76 4.88 2kvsA15 ASN 52 HB2 0.19 0.09 0.08 -0.04 2.88 3.20 2kvsA15 ASN 52 HB3 -0.07 -0.08 0.12 -0.04 2.79 2.72 2kvsA15 ASN 52 HD21 0.16 0.58 0.20 -0.04 7.03 7.93 2kvsA15 ASN 52 HD22 0.04 -0.08 -0.01 -0.04 7.74 7.65 2kvsA15 TYR 53 H 0.22 0.51 0.01 -0.55 8.29 8.48 2kvsA15 TYR 53 HA -0.03 0.08 0.96 -0.75 4.56 4.81 2kvsA15 TYR 53 HB2 -0.01 0.18 0.03 -0.04 3.06 3.23 2kvsA15 TYR 53 HB3 -0.02 -0.18 -0.04 -0.04 2.98 2.69 2kvsA15 TYR 53 HD2 -0.01 0.01 -0.00 -0.04 7.15 7.10 2kvsA15 TYR 53 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.69 2kvsA15 THR 54 H 0.00 0.05 0.16 -0.55 8.28 7.94 2kvsA15 THR 54 HA -0.05 0.28 0.80 -0.75 4.39 4.67 2kvsA15 THR 54 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 2kvsA15 THR 54 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 2kvsA15 ASP 55 H 0.04 0.02 0.11 -0.55 8.40 8.02 2kvsA15 ASP 55 HA 0.04 0.07 0.41 -0.75 4.63 4.40 2kvsA15 ASP 55 HB2 0.09 0.01 0.18 -0.04 2.71 2.95 2kvsA15 ASP 55 HB3 0.06 -0.07 0.06 -0.04 2.70 2.71 2kvsA15 HIS 56 H 0.13 0.24 0.28 -0.55 8.41 8.52 2kvsA15 HIS 56 HA 0.05 0.11 0.42 -0.75 4.63 4.45 2kvsA15 HIS 56 HB2 0.04 -0.02 0.15 -0.04 3.26 3.39 2kvsA15 HIS 56 HB3 0.05 0.02 0.05 -0.04 3.20 3.28 2kvsA15 HIS 56 HD2 0.02 -0.04 0.11 -0.04 6.97 7.03 2kvsA15 HIS 56 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 2kvsA15 GLN 57 H 0.14 0.10 -0.19 -0.55 8.47 7.98 2kvsA15 GLN 57 HA 0.29 0.08 0.36 -0.75 4.36 4.33 2kvsA15 GLN 57 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 2kvsA15 GLN 57 HB3 -0.08 0.07 -0.08 -0.04 2.02 1.89 2kvsA15 GLN 57 HG2 0.05 -0.07 0.05 -0.04 2.40 2.39 2kvsA15 GLN 57 HG3 -0.08 0.06 0.01 -0.04 2.39 2.35 2kvsA15 GLN 57 HE21 0.13 -0.10 -0.09 -0.04 6.97 6.87 2kvsA15 GLN 57 HE22 0.16 0.05 -0.04 -0.04 7.69 7.83 2kvsA15 LEU 58 H 0.10 0.18 -0.41 -0.55 8.37 7.70 2kvsA15 LEU 58 HA 0.11 0.11 0.61 -0.75 4.35 4.43 2kvsA15 LEU 58 HB2 0.09 0.09 0.05 -0.04 1.64 1.83 2kvsA15 LEU 58 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 2kvsA15 LEU 58 HG 0.08 -0.10 0.01 -0.04 1.64 1.59 2kvsA15 LEU 58 HD13 0.19 0.00 -0.00 -0.04 0.93 1.09 2kvsA15 LEU 58 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 2kvsA15 ILE 59 H 0.05 0.57 -0.01 -0.55 8.25 8.30 2kvsA15 ILE 59 HA -0.02 0.03 0.35 -0.75 4.18 3.79 2kvsA15 ILE 59 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 2kvsA15 ILE 59 HG12 0.00 0.11 -0.34 -0.04 1.49 1.21 2kvsA15 ILE 59 HG13 -0.08 0.10 -0.26 -0.04 1.21 0.92 2kvsA15 ILE 59 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 2kvsA15 ILE 59 HD13 0.02 0.04 -0.26 -0.04 0.88 0.63 2kvsA15 GLU 60 H 0.09 0.64 0.01 -0.55 8.60 8.79 2kvsA15 GLU 60 HA 0.03 0.03 0.32 -0.75 4.29 3.92 2kvsA15 GLU 60 HB2 0.10 0.06 0.07 -0.04 2.09 2.29 2kvsA15 GLU 60 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.93 2kvsA15 GLU 60 HG2 0.15 0.03 0.12 -0.04 2.34 2.60 2kvsA15 GLU 60 HG3 0.12 -0.03 -0.02 -0.04 2.34 2.36 2kvsA15 THR 61 H 0.06 0.28 -0.39 -0.55 8.28 7.68 2kvsA15 THR 61 HA -0.12 0.01 0.35 -0.75 4.39 3.88 2kvsA15 THR 61 HB 0.09 0.11 0.17 -0.04 4.32 4.64 2kvsA15 THR 61 HG23 -0.09 -0.01 -0.08 -0.04 1.22 1.00 2kvsA15 THR 62 H 0.05 0.50 -0.16 -0.55 8.28 8.12 2kvsA15 THR 62 HA 0.18 -0.01 0.40 -0.75 4.39 4.20 2kvsA15 THR 62 HB -0.09 0.09 0.13 -0.04 4.32 4.41 2kvsA15 THR 62 HG23 -0.48 -0.01 -0.17 -0.04 1.22 0.52 2kvsA15 ASN 63 H -0.02 0.71 -0.01 -0.55 8.53 8.67 2kvsA15 ASN 63 HA -0.03 -0.02 0.36 -0.75 4.76 4.31 2kvsA15 ASN 63 HB2 -0.01 0.01 0.07 -0.04 2.88 2.91 2kvsA15 ASN 63 HB3 0.00 0.07 0.10 -0.04 2.79 2.92 2kvsA15 ASN 63 HD21 0.00 0.06 -0.23 -0.04 7.03 6.82 2kvsA15 ASN 63 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 2kvsA15 ARG 64 H -0.01 0.56 -0.35 -0.55 8.46 8.12 2kvsA15 ARG 64 HA -0.02 0.04 0.51 -0.75 4.34 4.11 2kvsA15 ARG 64 HB2 -0.03 0.07 0.09 -0.04 1.90 1.99 2kvsA15 ARG 64 HB3 -0.04 0.05 0.16 -0.04 1.80 1.93 2kvsA15 ARG 64 HG2 -0.03 -0.04 -0.14 -0.04 1.67 1.42 2kvsA15 ARG 64 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.59 2kvsA15 ARG 64 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.07 2kvsA15 ARG 64 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2kvsA15 ALA 65 H 0.03 0.71 0.09 -0.55 8.40 8.68 2kvsA15 ALA 65 HA -0.30 0.00 0.32 -0.75 4.34 3.61 2kvsA15 ALA 65 HB3 0.19 0.01 0.12 -0.04 1.41 1.69 2kvsA15 ILE 66 H 0.01 0.63 -0.17 -0.55 8.25 8.17 2kvsA15 ILE 66 HA 0.07 -0.03 0.42 -0.75 4.18 3.89 2kvsA15 ILE 66 HB -0.02 0.13 0.04 -0.04 1.89 2.00 2kvsA15 ILE 66 HG12 -0.10 -0.09 0.04 -0.04 1.49 1.30 2kvsA15 ILE 66 HG13 -0.17 0.17 0.07 -0.04 1.21 1.25 2kvsA15 ILE 66 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 2kvsA15 ILE 66 HD13 -0.15 0.01 -0.05 -0.04 0.88 0.66 2kvsA15 SER 67 H -0.02 0.40 -0.34 -0.55 8.46 7.95 2kvsA15 SER 67 HA 0.02 -0.06 0.42 -0.75 4.49 4.11 2kvsA15 SER 67 HB2 -0.03 0.27 0.19 -0.04 3.95 4.34 2kvsA15 SER 67 HB3 0.01 -0.11 0.12 -0.04 3.93 3.92 2kvsA15 LEU 68 H -0.15 0.42 -0.42 -0.55 8.37 7.68 2kvsA15 LEU 68 HA -0.16 -0.01 0.59 -0.75 4.35 4.02 2kvsA15 LEU 68 HB2 -0.63 0.34 0.22 -0.04 1.64 1.53 2kvsA15 LEU 68 HB3 -0.65 -0.02 -0.01 -0.04 1.64 0.92 2kvsA15 LEU 68 HG -0.34 -0.00 0.02 -0.04 1.64 1.28 2kvsA15 LEU 68 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.78 2kvsA15 LEU 68 HD23 -0.14 -0.03 -0.07 -0.04 0.89 0.60 2kvsA15 TYR 69 H -0.16 0.38 -0.05 -0.55 8.29 7.91 2kvsA15 TYR 69 HA -0.09 0.11 0.49 -0.75 4.56 4.31 2kvsA15 TYR 69 HB2 -0.25 0.03 0.12 -0.04 3.06 2.92 2kvsA15 TYR 69 HB3 -0.41 -0.02 0.19 -0.04 2.98 2.70 2kvsA15 TYR 69 HD2 -0.16 0.06 -0.03 -0.04 7.15 6.97 2kvsA15 TYR 69 HE2 -0.17 0.01 -0.07 -0.04 6.85 6.58 2kvsA15 MET 70 H 0.02 0.08 -1.05 -0.55 8.47 6.98 2kvsA15 MET 70 HA 0.14 0.17 0.71 -0.75 4.52 4.79 2kvsA15 MET 70 HB2 0.07 -0.06 0.15 -0.04 2.15 2.26 2kvsA15 MET 70 HB3 0.06 -0.01 0.04 -0.04 2.03 2.08 2kvsA15 MET 70 HG2 0.14 0.16 -0.30 -0.04 2.63 2.59 2kvsA15 MET 70 HG3 0.09 -0.05 -0.12 -0.04 2.56 2.44 2kvsA15 MET 70 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2kvsA15 ALA 71 H 0.07 0.27 0.22 -0.55 8.40 8.41 2kvsA15 ALA 71 HA 0.18 0.01 0.35 -0.75 4.34 4.13 2kvsA15 ALA 71 HB3 0.17 0.03 0.16 -0.04 1.41 1.73 2kvsA15 ASN 72 H 0.07 0.45 0.19 -0.55 8.53 8.69 2kvsA15 ASN 72 HA 0.23 0.05 0.45 -0.75 4.76 4.74 2kvsA15 ASN 72 HB2 -0.02 -0.04 0.17 -0.04 2.88 2.95 2kvsA15 ASN 72 HB3 -0.08 0.27 0.28 -0.04 2.79 3.22 2kvsA15 ASN 72 HD21 -0.06 -0.03 0.02 -0.04 7.03 6.92 2kvsA15 ASN 72 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 2kvsA15 LEU 73 H 0.03 0.35 -0.24 -0.55 8.37 7.96 2kvsA15 LEU 73 HA 0.06 0.05 0.41 -0.75 4.35 4.11 2kvsA15 LEU 73 HB2 0.04 -0.02 0.03 -0.04 1.64 1.65 2kvsA15 LEU 73 HB3 0.08 0.12 -0.20 -0.04 1.64 1.61 2kvsA15 LEU 73 HG 0.07 -0.01 -0.19 -0.04 1.64 1.46 2kvsA15 LEU 73 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2kvsA15 LEU 73 HD23 0.16 -0.01 -0.00 -0.04 0.89 0.99 2kvsA15 GLU 74 H 0.09 0.56 -0.27 -0.55 8.60 8.43 2kvsA15 GLU 74 HA 0.06 0.00 0.49 -0.75 4.29 4.09 2kvsA15 GLU 74 HB2 0.06 0.22 0.18 -0.04 2.09 2.51 2kvsA15 GLU 74 HB3 0.04 -0.18 0.05 -0.04 1.99 1.85 2kvsA15 GLU 74 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.27 2kvsA15 GLU 74 HG3 -0.01 0.35 0.04 -0.04 2.34 2.68 2kvsA15 HIS 75 H 0.20 0.39 -0.27 -0.55 8.41 8.18 2kvsA15 HIS 75 HA 0.04 0.13 0.53 -0.75 4.63 4.58 2kvsA15 HIS 75 HB2 0.06 0.19 0.19 -0.04 3.26 3.66 2kvsA15 HIS 75 HB3 0.04 -0.03 0.06 -0.04 3.20 3.22 2kvsA15 HIS 75 HD2 0.08 0.09 -0.29 -0.04 6.97 6.80 2kvsA15 HIS 75 HE1 0.02 0.08 -0.08 -0.04 7.75 7.73 2kvsA15 HIS 76 H 0.21 0.27 -0.45 -0.55 8.41 7.89 2kvsA15 HIS 76 HA 0.04 0.06 0.50 -0.75 4.63 4.47 2kvsA15 HIS 76 HB2 0.04 -0.03 0.10 -0.04 3.26 3.33 2kvsA15 HIS 76 HB3 0.04 0.16 0.15 -0.04 3.20 3.51 2kvsA15 HIS 76 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 2kvsA15 HIS 76 HE1 0.02 -0.03 0.04 -0.04 7.75 7.74 2kvsA15 HIS 77 H 0.04 0.19 -0.77 -0.55 8.41 7.33 2kvsA15 HIS 77 HA -0.15 0.09 0.66 -0.75 4.63 4.48 2kvsA15 HIS 77 HB2 -0.08 0.06 -0.15 -0.04 3.26 3.06 2kvsA15 HIS 77 HB3 -0.26 -0.08 0.08 -0.04 3.20 2.90 2kvsA15 HIS 77 HD2 -1.15 -0.05 -0.07 -0.04 6.97 5.65 2kvsA15 HIS 77 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.63 2kvsA15 HIS 78 H -0.05 0.35 0.26 -0.55 8.41 8.42 2kvsA15 HIS 78 HA -0.23 0.16 0.83 -0.75 4.63 4.63 2kvsA15 HIS 78 HB2 -0.01 0.02 0.17 -0.04 3.26 3.40 2kvsA15 HIS 78 HB3 0.00 -0.18 0.21 -0.04 3.20 3.19 2kvsA15 HIS 78 HD2 -0.13 0.07 -0.02 -0.04 6.97 6.85 2kvsA15 HIS 78 HE1 0.09 -0.01 -0.00 -0.04 7.75 7.79 2kvsA15 HIS 79 H 0.14 0.11 0.10 -0.55 8.41 8.21 2kvsA15 HIS 79 HA 0.02 0.28 0.85 -0.75 4.63 5.02 2kvsA15 HIS 79 HB2 0.00 -0.04 0.11 -0.04 3.26 3.30 2kvsA15 HIS 79 HB3 0.01 0.02 0.19 -0.04 3.20 3.38 2kvsA15 HIS 79 HD2 0.01 -0.04 -0.00 -0.04 6.97 6.89 2kvsA15 HIS 79 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2kvsA15 HIS 80 H 0.04 0.12 -0.45 -0.55 8.41 7.58 2kvsA15 HIS 80 HA -0.06 0.12 0.23 -0.75 4.63 4.16 2kvsA15 HIS 80 HB2 -0.03 -0.02 0.00 -0.04 3.26 3.18 2kvsA15 HIS 80 HB3 -0.08 0.03 -0.04 -0.04 3.20 3.07 2kvsA15 HIS 80 HD2 -0.02 0.00 -0.00 -0.04 6.97 6.91 2kvsA15 HIS 80 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70