============================================================================= 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 2.219 1.380 -0.301 -99.200 -91.000 TYR 9 0.840 9.679 1.580 -3.823 -99.200 -91.000 PHE 11 1.000 -1.712 1.637 -8.034 -99.200 -91.000 PHE 15 1.000 -1.763 6.808 -6.509 -99.200 -91.000 PHE 22 1.000 -3.458 10.251 -3.362 -99.200 -91.000 HIS 28 0.900 8.560 10.218 5.332 -99.200 -91.000 PHE 35 1.000 17.942 1.080 9.848 -99.200 -91.000 HIS 42 0.900 2.827 -7.811 -1.344 -99.200 -91.000 TYR 48 0.840 5.844 -3.150 10.869 -99.200 -91.000 TYR 53 0.840 4.149 7.236 7.289 -99.200 -91.000 HIS 56 0.900 -6.556 10.788 10.759 -99.200 -91.000 TYR 69 0.840 -0.706 -3.898 -6.318 -99.200 -91.000 HIS 75 0.900 -12.357 -8.205 -11.871 -99.200 -91.000 HIS 76 0.900 -5.003 -12.285 -13.216 -99.200 -91.000 HIS 77 0.900 -7.197 -17.412 -7.334 -99.200 -91.000 HIS 78 0.900 -14.222 -17.898 -9.875 -99.200 -91.000 HIS 79 0.900 -12.879 -12.120 -16.602 -99.200 -91.000 HIS 80 0.900 -15.020 -16.649 -18.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA14 MET 1 HA 0.01 -0.12 0.14 -0.75 4.52 3.80 2kvsA14 MET 1 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 2kvsA14 MET 1 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.93 2kvsA14 MET 1 HG2 0.00 -0.05 0.01 -0.04 2.63 2.55 2kvsA14 MET 1 HG3 -0.00 0.04 0.02 -0.04 2.56 2.58 2kvsA14 MET 1 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2kvsA14 ALA 2 H 0.01 0.14 -0.03 -0.55 8.40 7.97 2kvsA14 ALA 2 HA 0.02 0.16 0.79 -0.75 4.34 4.56 2kvsA14 ALA 2 HB3 0.01 0.02 0.02 -0.04 1.41 1.43 2kvsA14 GLY 3 H 0.02 0.22 -0.03 -0.55 8.43 8.10 2kvsA14 GLY 3 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 2kvsA14 GLY 3 HA3 0.04 0.11 0.53 -0.51 4.01 4.19 2kvsA14 ASP 4 H 0.06 0.52 0.01 -0.55 8.40 8.44 2kvsA14 ASP 4 HA 0.05 0.10 0.34 -0.75 4.63 4.36 2kvsA14 ASP 4 HB2 0.04 0.25 -0.02 -0.04 2.71 2.94 2kvsA14 ASP 4 HB3 0.03 -0.01 0.06 -0.04 2.70 2.73 2kvsA14 PRO 5 HA 0.11 0.18 0.55 -0.51 4.44 4.77 2kvsA14 PRO 5 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 2kvsA14 PRO 5 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2kvsA14 PRO 5 HG2 0.01 0.11 0.04 -0.04 2.03 2.16 2kvsA14 PRO 5 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2kvsA14 PRO 5 HD2 0.04 0.09 0.13 -0.04 3.68 3.90 2kvsA14 PRO 5 HD3 0.04 0.13 -0.06 -0.04 3.65 3.72 2kvsA14 MET 6 H 0.08 0.09 -0.30 -0.55 8.47 7.79 2kvsA14 MET 6 HA 0.14 0.09 0.31 -0.75 4.52 4.30 2kvsA14 MET 6 HB2 0.10 -0.03 0.09 -0.04 2.15 2.27 2kvsA14 MET 6 HB3 0.24 -0.07 -0.09 -0.04 2.03 2.07 2kvsA14 MET 6 HG2 0.08 -0.00 0.03 -0.04 2.63 2.69 2kvsA14 MET 6 HG3 0.16 0.09 -0.03 -0.04 2.56 2.74 2kvsA14 MET 6 HE3 -0.02 0.03 -0.03 -0.04 2.10 2.04 2kvsA14 THR 7 H -0.01 0.16 -0.07 -0.55 8.28 7.80 2kvsA14 THR 7 HA -0.32 0.09 0.33 -0.75 4.39 3.74 2kvsA14 THR 7 HB -1.37 0.03 0.06 -0.04 4.32 3.00 2kvsA14 THR 7 HG23 -0.42 0.07 -0.02 -0.04 1.22 0.80 2kvsA14 PHE 8 H -0.05 0.31 0.40 -0.55 8.34 8.44 2kvsA14 PHE 8 HA 0.16 0.06 0.43 -0.75 4.62 4.52 2kvsA14 PHE 8 HB2 0.05 0.01 0.16 -0.04 3.15 3.33 2kvsA14 PHE 8 HB3 0.09 0.08 0.23 -0.04 3.06 3.42 2kvsA14 PHE 8 HD2 0.18 0.00 -0.04 -0.04 7.28 7.38 2kvsA14 PHE 8 HE2 0.16 0.05 -0.01 -0.04 7.38 7.53 2kvsA14 PHE 8 HZ 0.11 0.01 -0.05 -0.04 7.32 7.34 2kvsA14 TYR 9 H 0.29 0.52 -0.09 -0.55 8.29 8.46 2kvsA14 TYR 9 HA -0.17 0.07 0.36 -0.75 4.56 4.06 2kvsA14 TYR 9 HB2 0.09 0.05 0.07 -0.04 3.06 3.24 2kvsA14 TYR 9 HB3 0.04 -0.09 -0.02 -0.04 2.98 2.86 2kvsA14 TYR 9 HD2 0.02 -0.04 -0.11 -0.04 7.15 6.98 2kvsA14 TYR 9 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2kvsA14 ASN 10 H 0.10 0.02 -0.90 -0.55 8.53 7.21 2kvsA14 ASN 10 HA -0.04 0.10 0.36 -0.75 4.76 4.43 2kvsA14 ASN 10 HB2 0.08 -0.07 0.01 -0.04 2.88 2.86 2kvsA14 ASN 10 HB3 0.07 0.03 0.03 -0.04 2.79 2.88 2kvsA14 ASN 10 HD21 0.29 0.10 -0.16 -0.04 7.03 7.22 2kvsA14 ASN 10 HD22 0.19 0.00 -0.13 -0.04 7.74 7.76 2kvsA14 PHE 11 H 0.17 0.40 -0.24 -0.55 8.34 8.12 2kvsA14 PHE 11 HA -0.01 0.13 0.59 -0.75 4.62 4.57 2kvsA14 PHE 11 HB2 0.39 0.03 0.03 -0.04 3.15 3.57 2kvsA14 PHE 11 HB3 0.24 0.01 0.11 -0.04 3.06 3.38 2kvsA14 PHE 11 HD2 0.16 -0.00 -0.04 -0.04 7.28 7.35 2kvsA14 PHE 11 HE2 0.11 -0.00 -0.02 -0.04 7.38 7.43 2kvsA14 PHE 11 HZ -0.07 0.00 -0.02 -0.04 7.32 7.20 2kvsA14 ILE 12 H -0.08 0.71 0.08 -0.55 8.25 8.42 2kvsA14 ILE 12 HA 0.28 0.03 0.31 -0.75 4.18 4.04 2kvsA14 ILE 12 HB -0.66 0.05 0.09 -0.04 1.89 1.33 2kvsA14 ILE 12 HG12 -0.13 -0.00 -0.09 -0.04 1.49 1.22 2kvsA14 ILE 12 HG13 -0.01 -0.06 -0.09 -0.04 1.21 1.01 2kvsA14 ILE 12 HG23 -0.34 0.03 0.00 -0.04 0.93 0.58 2kvsA14 ILE 12 HD13 0.10 0.01 0.02 -0.04 0.88 0.96 2kvsA14 MET 13 H -0.22 0.33 -0.37 -0.55 8.47 7.66 2kvsA14 MET 13 HA -0.12 -0.00 0.41 -0.75 4.52 4.06 2kvsA14 MET 13 HB2 -0.22 0.13 -0.03 -0.04 2.15 1.99 2kvsA14 MET 13 HB3 -0.16 -0.00 0.01 -0.04 2.03 1.83 2kvsA14 MET 13 HG2 -0.27 -0.07 -0.01 -0.04 2.63 2.24 2kvsA14 MET 13 HG3 -0.52 0.20 0.07 -0.04 2.56 2.26 2kvsA14 MET 13 HE3 -0.27 0.04 -0.04 -0.04 2.10 1.79 2kvsA14 GLY 14 H -0.30 0.39 -0.56 -0.55 8.43 7.42 2kvsA14 GLY 14 HA2 -0.27 0.06 0.43 -0.51 4.01 3.72 2kvsA14 GLY 14 HA3 -0.55 0.11 0.30 -0.51 4.01 3.36 2kvsA14 PHE 15 H -0.18 0.43 -0.35 -0.55 8.34 7.69 2kvsA14 PHE 15 HA -0.20 0.14 0.69 -0.75 4.62 4.50 2kvsA14 PHE 15 HB2 -0.04 0.17 0.00 -0.04 3.15 3.24 2kvsA14 PHE 15 HB3 -0.09 -0.16 0.01 -0.04 3.06 2.79 2kvsA14 PHE 15 HD2 -0.34 0.03 0.06 -0.04 7.28 6.99 2kvsA14 PHE 15 HE2 -0.16 -0.01 -0.06 -0.04 7.38 7.10 2kvsA14 PHE 15 HZ 0.14 0.00 -0.04 -0.04 7.32 7.38 2kvsA14 GLN 16 H 0.01 0.24 -0.15 -0.55 8.47 8.03 2kvsA14 GLN 16 HA 0.03 0.03 0.58 -0.75 4.36 4.24 2kvsA14 GLN 16 HB2 0.00 -0.09 0.17 -0.04 2.15 2.19 2kvsA14 GLN 16 HB3 -0.05 0.19 0.15 -0.04 2.02 2.27 2kvsA14 GLN 16 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 2kvsA14 GLN 16 HG3 -0.02 0.05 -0.02 -0.04 2.39 2.35 2kvsA14 GLN 16 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 2kvsA14 GLN 16 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2kvsA14 ASN 17 H -0.09 0.13 -0.76 -0.55 8.53 7.27 2kvsA14 ASN 17 HA -0.06 0.03 0.42 -0.75 4.76 4.40 2kvsA14 ASN 17 HB2 -0.13 0.01 0.09 -0.04 2.88 2.81 2kvsA14 ASN 17 HB3 -0.12 0.08 -0.02 -0.04 2.79 2.69 2kvsA14 ASN 17 HD21 -0.05 -0.05 0.06 -0.04 7.03 6.94 2kvsA14 ASN 17 HD22 -0.05 0.03 0.26 -0.04 7.74 7.94 2kvsA14 ASP 18 H -0.02 0.38 -0.53 -0.55 8.40 7.68 2kvsA14 ASP 18 HA -0.02 0.14 0.67 -0.75 4.63 4.67 2kvsA14 ASP 18 HB2 -0.04 0.03 -0.19 -0.04 2.71 2.47 2kvsA14 ASP 18 HB3 -0.02 -0.00 -0.07 -0.04 2.70 2.56 2kvsA14 ASN 19 H 0.00 0.14 0.07 -0.55 8.53 8.20 2kvsA14 ASN 19 HA 0.02 0.07 0.43 -0.75 4.76 4.52 2kvsA14 ASN 19 HB2 0.01 -0.01 0.22 -0.04 2.88 3.06 2kvsA14 ASN 19 HB3 0.01 -0.00 0.08 -0.04 2.79 2.84 2kvsA14 ASN 19 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2kvsA14 ASN 19 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 2kvsA14 THR 20 H 0.06 0.37 0.43 -0.55 8.28 8.59 2kvsA14 THR 20 HA 0.10 0.24 0.88 -0.75 4.39 4.85 2kvsA14 THR 20 HB 0.31 -0.09 0.12 -0.04 4.32 4.62 2kvsA14 THR 20 HG23 0.03 0.03 -0.28 -0.04 1.22 0.96 2kvsA14 PRO 21 HA -0.01 0.10 0.48 -0.51 4.44 4.50 2kvsA14 PRO 21 HB2 -0.21 0.03 -0.02 -0.04 2.28 2.04 2kvsA14 PRO 21 HB3 -0.09 0.03 0.09 -0.04 2.02 2.02 2kvsA14 PRO 21 HG2 0.01 0.07 0.08 -0.04 2.03 2.16 2kvsA14 PRO 21 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2kvsA14 PRO 21 HD2 0.26 0.11 0.23 -0.04 3.68 4.23 2kvsA14 PRO 21 HD3 0.09 0.24 0.20 -0.04 3.65 4.15 2kvsA14 PHE 22 H 0.43 0.16 -0.29 -0.55 8.34 8.08 2kvsA14 PHE 22 HA -0.13 0.06 0.42 -0.75 4.62 4.22 2kvsA14 PHE 22 HB2 -0.07 0.05 0.00 -0.04 3.15 3.10 2kvsA14 PHE 22 HB3 -0.43 0.05 0.02 -0.04 3.06 2.65 2kvsA14 PHE 22 HD2 -0.48 -0.04 0.05 -0.04 7.28 6.76 2kvsA14 PHE 22 HE2 -0.16 0.04 0.01 -0.04 7.38 7.23 2kvsA14 PHE 22 HZ -0.07 0.03 -0.01 -0.04 7.32 7.22 2kvsA14 GLY 23 H 0.16 0.24 -0.32 -0.55 8.43 7.97 2kvsA14 GLY 23 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 2kvsA14 GLY 23 HA3 0.06 0.18 0.27 -0.51 4.01 4.02 2kvsA14 ILE 24 H 0.02 0.25 -0.34 -0.55 8.25 7.63 2kvsA14 ILE 24 HA 0.01 0.07 0.41 -0.75 4.18 3.91 2kvsA14 ILE 24 HB -0.06 0.16 0.14 -0.04 1.89 2.09 2kvsA14 ILE 24 HG12 -0.00 0.05 0.11 -0.04 1.49 1.60 2kvsA14 ILE 24 HG13 -0.03 -0.03 0.05 -0.04 1.21 1.16 2kvsA14 ILE 24 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.74 2kvsA14 ILE 24 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.81 2kvsA14 LEU 25 H -0.03 0.33 -0.19 -0.55 8.37 7.93 2kvsA14 LEU 25 HA -0.03 0.03 0.42 -0.75 4.35 4.02 2kvsA14 LEU 25 HB2 -0.11 -0.03 0.14 -0.04 1.64 1.61 2kvsA14 LEU 25 HB3 -0.01 0.18 0.15 -0.04 1.64 1.92 2kvsA14 LEU 25 HG 0.02 0.04 0.04 -0.04 1.64 1.69 2kvsA14 LEU 25 HD13 0.24 -0.01 -0.20 -0.04 0.93 0.92 2kvsA14 LEU 25 HD23 -0.26 -0.02 0.03 -0.04 0.89 0.60 2kvsA14 ALA 26 H 0.03 0.43 -0.20 -0.55 8.40 8.11 2kvsA14 ALA 26 HA -0.01 -0.02 0.26 -0.75 4.34 3.82 2kvsA14 ALA 26 HB3 -0.02 0.07 0.01 -0.04 1.41 1.42 2kvsA14 GLU 27 H 0.05 0.59 -0.08 -0.55 8.60 8.61 2kvsA14 GLU 27 HA 0.08 0.06 0.46 -0.75 4.29 4.14 2kvsA14 GLU 27 HB2 0.05 0.07 0.07 -0.04 2.09 2.24 2kvsA14 GLU 27 HB3 0.06 -0.01 0.06 -0.04 1.99 2.06 2kvsA14 GLU 27 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.28 2kvsA14 GLU 27 HG3 0.02 0.07 0.04 -0.04 2.34 2.43 2kvsA14 HIS 28 H 0.15 0.38 -0.33 -0.55 8.41 8.06 2kvsA14 HIS 28 HA 0.07 0.09 0.66 -0.75 4.63 4.69 2kvsA14 HIS 28 HB2 0.02 0.05 0.10 -0.04 3.26 3.38 2kvsA14 HIS 28 HB3 -0.00 0.01 0.14 -0.04 3.20 3.30 2kvsA14 HIS 28 HD2 0.03 -0.04 -0.06 -0.04 6.97 6.86 2kvsA14 HIS 28 HE1 0.10 0.00 0.02 -0.04 7.75 7.82 2kvsA14 VAL 29 H 0.13 0.65 0.00 -0.55 8.24 8.47 2kvsA14 VAL 29 HA 0.04 0.10 0.75 -0.75 4.13 4.27 2kvsA14 VAL 29 HB 0.22 -0.05 0.05 -0.04 2.12 2.30 2kvsA14 VAL 29 HG13 0.26 0.01 0.01 -0.04 0.97 1.22 2kvsA14 VAL 29 HG23 0.23 0.06 0.01 -0.04 0.95 1.21 2kvsA14 SER 30 H 0.16 0.46 -0.07 -0.55 8.46 8.46 2kvsA14 SER 30 HA 0.17 0.05 0.45 -0.75 4.49 4.41 2kvsA14 SER 30 HB2 0.38 0.01 0.10 -0.04 3.95 4.39 2kvsA14 SER 30 HB3 0.15 0.01 0.07 -0.04 3.93 4.12 2kvsA14 GLU 31 H 0.08 0.06 -0.82 -0.55 8.60 7.38 2kvsA14 GLU 31 HA 0.07 0.01 0.36 -0.75 4.29 3.98 2kvsA14 GLU 31 HB2 0.12 0.14 0.24 -0.04 2.09 2.54 2kvsA14 GLU 31 HB3 0.01 0.22 0.11 -0.04 1.99 2.30 2kvsA14 GLU 31 HG2 0.07 -0.06 -0.20 -0.04 2.34 2.10 2kvsA14 GLU 31 HG3 0.09 -0.03 0.04 -0.04 2.34 2.40 2kvsA14 ASP 32 H 0.02 0.26 -0.32 -0.55 8.40 7.81 2kvsA14 ASP 32 HA 0.05 0.00 0.59 -0.75 4.63 4.53 2kvsA14 ASP 32 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 2kvsA14 ASP 32 HB3 0.02 0.10 0.21 -0.04 2.70 2.99 2kvsA14 LYS 33 H 0.01 0.55 0.10 -0.55 8.42 8.54 2kvsA14 LYS 33 HA -0.02 0.16 0.67 -0.75 4.32 4.37 2kvsA14 LYS 33 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.87 2kvsA14 LYS 33 HB3 -0.02 0.09 0.00 -0.04 1.79 1.83 2kvsA14 LYS 33 HG2 0.01 0.22 0.05 -0.04 1.46 1.71 2kvsA14 LYS 33 HG3 -0.01 -0.06 -0.11 -0.04 1.46 1.24 2kvsA14 LYS 33 HD2 0.00 -0.07 -0.00 -0.04 1.69 1.58 2kvsA14 LYS 33 HD3 0.02 0.06 0.00 -0.04 1.68 1.73 2kvsA14 LYS 33 HE2 0.02 0.07 0.02 -0.04 2.99 3.06 2kvsA14 LYS 33 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 2kvsA14 ALA 34 H -0.01 0.04 -0.01 -0.55 8.40 7.87 2kvsA14 ALA 34 HA -0.15 0.14 0.59 -0.75 4.34 4.16 2kvsA14 ALA 34 HB3 -0.20 0.00 0.07 -0.04 1.41 1.24 2kvsA14 PHE 35 H 0.09 0.02 -0.28 -0.55 8.34 7.62 2kvsA14 PHE 35 HA -0.03 0.27 0.78 -0.75 4.62 4.89 2kvsA14 PHE 35 HB2 -0.04 -0.04 0.10 -0.04 3.15 3.13 2kvsA14 PHE 35 HB3 -0.04 0.03 -0.02 -0.04 3.06 2.99 2kvsA14 PHE 35 HD2 -0.02 -0.01 -0.04 -0.04 7.28 7.17 2kvsA14 PHE 35 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 2kvsA14 PHE 35 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 2kvsA14 PRO 36 HA -0.02 0.00 0.36 -0.51 4.44 4.28 2kvsA14 PRO 36 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 2kvsA14 PRO 36 HB3 -0.03 0.00 0.01 -0.04 2.02 1.96 2kvsA14 PRO 36 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 2kvsA14 PRO 36 HG3 -0.04 0.15 -0.06 -0.04 2.03 2.03 2kvsA14 PRO 36 HD2 -0.00 0.07 0.06 -0.04 3.68 3.77 2kvsA14 PRO 36 HD3 -0.07 0.36 -0.41 -0.04 3.65 3.49 2kvsA14 ARG 37 H -0.02 0.18 0.25 -0.55 8.46 8.31 2kvsA14 ARG 37 HA -0.03 0.18 0.60 -0.75 4.34 4.34 2kvsA14 ARG 37 HB2 -0.07 -0.17 0.23 -0.04 1.90 1.85 2kvsA14 ARG 37 HB3 -0.09 -0.03 0.06 -0.04 1.80 1.70 2kvsA14 ARG 37 HG2 -0.03 0.24 0.14 -0.04 1.67 1.97 2kvsA14 ARG 37 HG3 -0.13 -0.04 0.06 -0.04 1.67 1.52 2kvsA14 ARG 37 HD2 -0.11 -0.04 -0.02 -0.04 3.22 3.00 2kvsA14 ARG 37 HD3 -0.02 0.04 -0.26 -0.04 3.22 2.95 2kvsA14 LEU 38 H -0.05 0.09 0.11 -0.55 8.37 7.97 2kvsA14 LEU 38 HA -0.03 -0.03 0.28 -0.75 4.35 3.82 2kvsA14 LEU 38 HB2 -0.03 0.26 -0.24 -0.04 1.64 1.60 2kvsA14 LEU 38 HB3 -0.02 0.01 0.18 -0.04 1.64 1.76 2kvsA14 LEU 38 HG -0.04 -0.05 -0.01 -0.04 1.64 1.50 2kvsA14 LEU 38 HD13 -0.05 0.01 -0.20 -0.04 0.93 0.65 2kvsA14 LEU 38 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 2kvsA14 GLU 39 H -0.05 0.01 -0.26 -0.55 8.60 7.75 2kvsA14 GLU 39 HA -0.04 0.15 0.22 -0.75 4.29 3.87 2kvsA14 GLU 39 HB2 -0.05 -0.01 -0.03 -0.04 2.09 1.96 2kvsA14 GLU 39 HB3 -0.04 -0.00 0.05 -0.04 1.99 1.95 2kvsA14 GLU 39 HG2 -0.09 -0.11 -0.02 -0.04 2.34 2.09 2kvsA14 GLU 39 HG3 -0.11 -0.00 -0.01 -0.04 2.34 2.17 2kvsA14 GLU 40 H -0.04 -0.02 -0.56 -0.55 8.60 7.43 2kvsA14 GLU 40 HA -0.09 -0.02 0.35 -0.75 4.29 3.78 2kvsA14 GLU 40 HB2 -0.05 0.17 -0.13 -0.04 2.09 2.04 2kvsA14 GLU 40 HB3 -0.08 0.15 0.25 -0.04 1.99 2.27 2kvsA14 GLU 40 HG2 -0.13 -0.04 -0.10 -0.04 2.34 2.03 2kvsA14 GLU 40 HG3 -0.04 -0.10 0.03 -0.04 2.34 2.18 2kvsA14 ARG 41 H -0.12 0.73 -0.06 -0.55 8.46 8.46 2kvsA14 ARG 41 HA -0.24 0.03 0.55 -0.75 4.34 3.92 2kvsA14 ARG 41 HB2 -0.05 0.00 0.12 -0.04 1.90 1.93 2kvsA14 ARG 41 HB3 -0.05 -0.10 0.05 -0.04 1.80 1.65 2kvsA14 ARG 41 HG2 -0.06 -0.01 0.08 -0.04 1.67 1.65 2kvsA14 ARG 41 HG3 -0.07 0.16 0.16 -0.04 1.67 1.89 2kvsA14 ARG 41 HD2 -0.02 0.02 0.07 -0.04 3.22 3.24 2kvsA14 ARG 41 HD3 -0.02 -0.06 0.04 -0.04 3.22 3.14 2kvsA14 HIS 42 H -0.33 0.21 0.27 -0.55 8.41 8.02 2kvsA14 HIS 42 HA 0.00 0.10 0.24 -0.75 4.63 4.22 2kvsA14 HIS 42 HB2 0.00 0.01 0.08 -0.04 3.26 3.32 2kvsA14 HIS 42 HB3 -0.00 -0.05 0.11 -0.04 3.20 3.22 2kvsA14 HIS 42 HD2 -0.00 -0.03 0.09 -0.04 6.97 6.99 2kvsA14 HIS 42 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 2kvsA14 GLN 43 H 0.04 0.11 -0.13 -0.55 8.47 7.93 2kvsA14 GLN 43 HA 0.04 0.09 0.32 -0.75 4.36 4.05 2kvsA14 GLN 43 HB2 0.03 0.04 0.09 -0.04 2.15 2.26 2kvsA14 GLN 43 HB3 0.02 0.01 0.02 -0.04 2.02 2.02 2kvsA14 GLN 43 HG2 0.01 0.00 -0.16 -0.04 2.40 2.21 2kvsA14 GLN 43 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 2kvsA14 GLN 43 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2kvsA14 GLN 43 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 2kvsA14 VAL 44 H 0.03 0.23 -0.40 -0.55 8.24 7.55 2kvsA14 VAL 44 HA 0.05 0.09 0.37 -0.75 4.13 3.88 2kvsA14 VAL 44 HB 0.24 0.00 0.05 -0.04 2.12 2.37 2kvsA14 VAL 44 HG13 0.04 0.00 -0.01 -0.04 0.97 0.96 2kvsA14 VAL 44 HG23 0.05 0.11 -0.06 -0.04 0.95 1.01 2kvsA14 ILE 45 H 0.05 0.33 -0.32 -0.55 8.25 7.75 2kvsA14 ILE 45 HA 0.08 0.04 0.34 -0.75 4.18 3.88 2kvsA14 ILE 45 HB -0.07 0.12 0.15 -0.04 1.89 2.05 2kvsA14 ILE 45 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 2kvsA14 ILE 45 HG13 0.04 0.06 0.09 -0.04 1.21 1.35 2kvsA14 ILE 45 HG23 -0.18 -0.01 -0.06 -0.04 0.93 0.64 2kvsA14 ILE 45 HD13 0.14 0.00 0.05 -0.04 0.88 1.03 2kvsA14 ARG 46 H -0.02 0.30 -0.17 -0.55 8.46 8.01 2kvsA14 ARG 46 HA -0.05 0.01 0.31 -0.75 4.34 3.85 2kvsA14 ARG 46 HB2 -0.04 -0.01 0.06 -0.04 1.90 1.87 2kvsA14 ARG 46 HB3 -0.01 0.13 0.04 -0.04 1.80 1.92 2kvsA14 ARG 46 HG2 -0.01 0.03 -0.09 -0.04 1.67 1.56 2kvsA14 ARG 46 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 2kvsA14 ARG 46 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2kvsA14 ARG 46 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 2kvsA14 ALA 47 H 0.01 0.23 -0.50 -0.55 8.40 7.59 2kvsA14 ALA 47 HA -0.06 0.08 0.52 -0.75 4.34 4.13 2kvsA14 ALA 47 HB3 -0.13 0.05 0.10 -0.04 1.41 1.39 2kvsA14 TYR 48 H 0.11 0.45 0.03 -0.55 8.29 8.32 2kvsA14 TYR 48 HA -0.06 0.05 0.38 -0.75 4.56 4.18 2kvsA14 TYR 48 HB2 -0.04 0.08 0.17 -0.04 3.06 3.23 2kvsA14 TYR 48 HB3 -0.07 -0.01 0.03 -0.04 2.98 2.89 2kvsA14 TYR 48 HD2 -0.05 0.12 0.01 -0.04 7.15 7.19 2kvsA14 TYR 48 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 2kvsA14 VAL 49 H 0.08 0.47 -0.19 -0.55 8.24 8.05 2kvsA14 VAL 49 HA -0.01 0.02 0.44 -0.75 4.13 3.83 2kvsA14 VAL 49 HB 0.32 -0.05 0.04 -0.04 2.12 2.39 2kvsA14 VAL 49 HG13 0.12 0.06 0.02 -0.04 0.97 1.12 2kvsA14 VAL 49 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 2kvsA14 MET 50 H 0.01 0.32 -0.38 -0.55 8.47 7.87 2kvsA14 MET 50 HA 0.03 0.10 0.47 -0.75 4.52 4.36 2kvsA14 MET 50 HB2 -0.03 0.18 0.14 -0.04 2.15 2.39 2kvsA14 MET 50 HB3 -0.01 -0.05 0.05 -0.04 2.03 1.99 2kvsA14 MET 50 HG2 0.02 -0.09 0.04 -0.04 2.63 2.57 2kvsA14 MET 50 HG3 0.01 0.31 0.18 -0.04 2.56 3.01 2kvsA14 MET 50 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 2kvsA14 SER 51 H -0.05 0.25 -0.30 -0.55 8.46 7.81 2kvsA14 SER 51 HA -0.05 0.06 0.51 -0.75 4.49 4.26 2kvsA14 SER 51 HB2 -0.10 -0.03 0.07 -0.04 3.95 3.85 2kvsA14 SER 51 HB3 -0.06 0.12 0.16 -0.04 3.93 4.11 2kvsA14 ASN 52 H -0.15 0.32 -0.13 -0.55 8.53 8.01 2kvsA14 ASN 52 HA -0.16 0.09 0.55 -0.75 4.76 4.49 2kvsA14 ASN 52 HB2 -0.69 0.01 0.14 -0.04 2.88 2.29 2kvsA14 ASN 52 HB3 -0.67 -0.06 -0.00 -0.04 2.79 2.02 2kvsA14 ASN 52 HD21 -0.09 0.48 0.09 -0.04 7.03 7.47 2kvsA14 ASN 52 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.60 2kvsA14 TYR 53 H -0.16 0.63 0.03 -0.55 8.29 8.23 2kvsA14 TYR 53 HA 0.00 0.06 0.78 -0.75 4.56 4.64 2kvsA14 TYR 53 HB2 0.01 0.12 0.11 -0.04 3.06 3.26 2kvsA14 TYR 53 HB3 -0.00 -0.15 0.02 -0.04 2.98 2.81 2kvsA14 TYR 53 HD2 0.06 0.01 -0.02 -0.04 7.15 7.16 2kvsA14 TYR 53 HE2 0.21 0.01 -0.04 -0.04 6.85 6.99 2kvsA14 THR 54 H 0.05 0.19 0.16 -0.55 8.28 8.13 2kvsA14 THR 54 HA -0.09 0.26 0.74 -0.75 4.39 4.54 2kvsA14 THR 54 HB -0.04 0.11 0.05 -0.04 4.32 4.41 2kvsA14 THR 54 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.14 2kvsA14 ASP 55 H -0.01 0.06 -0.05 -0.55 8.40 7.86 2kvsA14 ASP 55 HA -0.14 0.08 0.48 -0.75 4.63 4.29 2kvsA14 ASP 55 HB2 -0.06 -0.01 0.18 -0.04 2.71 2.78 2kvsA14 ASP 55 HB3 -0.07 -0.05 0.10 -0.04 2.70 2.64 2kvsA14 HIS 56 H -0.30 0.29 0.31 -0.55 8.41 8.16 2kvsA14 HIS 56 HA -0.00 0.11 0.25 -0.75 4.63 4.23 2kvsA14 HIS 56 HB2 -0.02 -0.02 0.10 -0.04 3.26 3.29 2kvsA14 HIS 56 HB3 -0.01 0.01 0.10 -0.04 3.20 3.26 2kvsA14 HIS 56 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 2kvsA14 HIS 56 HE1 0.00 -0.01 0.06 -0.04 7.75 7.76 2kvsA14 GLN 57 H -0.01 0.06 -0.40 -0.55 8.47 7.58 2kvsA14 GLN 57 HA -0.08 0.11 0.46 -0.75 4.36 4.09 2kvsA14 GLN 57 HB2 -0.10 -0.05 0.05 -0.04 2.15 2.01 2kvsA14 GLN 57 HB3 -0.18 0.03 -0.03 -0.04 2.02 1.80 2kvsA14 GLN 57 HG2 -0.06 0.05 0.02 -0.04 2.40 2.36 2kvsA14 GLN 57 HG3 -0.05 0.05 0.02 -0.04 2.39 2.36 2kvsA14 GLN 57 HE21 0.00 0.06 -0.00 -0.04 6.97 6.99 2kvsA14 GLN 57 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 2kvsA14 LEU 58 H -0.11 0.20 -0.11 -0.55 8.37 7.81 2kvsA14 LEU 58 HA -0.18 0.04 0.36 -0.75 4.35 3.81 2kvsA14 LEU 58 HB2 -0.15 0.13 0.06 -0.04 1.64 1.64 2kvsA14 LEU 58 HB3 -0.28 0.01 0.05 -0.04 1.64 1.38 2kvsA14 LEU 58 HG -0.15 -0.08 0.07 -0.04 1.64 1.43 2kvsA14 LEU 58 HD13 -0.30 0.01 0.01 -0.04 0.93 0.61 2kvsA14 LEU 58 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.63 2kvsA14 ILE 59 H -0.02 0.39 -0.31 -0.55 8.25 7.76 2kvsA14 ILE 59 HA 0.05 0.06 0.44 -0.75 4.18 3.98 2kvsA14 ILE 59 HB 0.07 0.01 0.08 -0.04 1.89 2.02 2kvsA14 ILE 59 HG12 0.09 0.07 -0.13 -0.04 1.49 1.47 2kvsA14 ILE 59 HG13 0.03 0.09 -0.27 -0.04 1.21 1.02 2kvsA14 ILE 59 HG23 0.06 0.00 -0.11 -0.04 0.93 0.84 2kvsA14 ILE 59 HD13 0.02 0.04 -0.18 -0.04 0.88 0.73 2kvsA14 GLU 60 H 0.01 0.66 -0.00 -0.55 8.60 8.73 2kvsA14 GLU 60 HA 0.03 0.00 0.43 -0.75 4.29 4.00 2kvsA14 GLU 60 HB2 -0.03 0.10 0.15 -0.04 2.09 2.26 2kvsA14 GLU 60 HB3 0.01 -0.04 0.04 -0.04 1.99 1.97 2kvsA14 GLU 60 HG2 0.04 0.10 0.14 -0.04 2.34 2.58 2kvsA14 GLU 60 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2kvsA14 THR 61 H -0.10 0.44 -0.38 -0.55 8.28 7.70 2kvsA14 THR 61 HA -0.02 0.03 0.50 -0.75 4.39 4.15 2kvsA14 THR 61 HB -0.15 0.12 0.18 -0.04 4.32 4.43 2kvsA14 THR 61 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 2kvsA14 THR 62 H 0.05 0.53 -0.13 -0.55 8.28 8.18 2kvsA14 THR 62 HA 0.42 -0.00 0.39 -0.75 4.39 4.44 2kvsA14 THR 62 HB 0.03 0.09 0.23 -0.04 4.32 4.63 2kvsA14 THR 62 HG23 -0.40 -0.03 -0.12 -0.04 1.22 0.63 2kvsA14 ASN 63 H 0.05 0.76 0.07 -0.55 8.53 8.85 2kvsA14 ASN 63 HA 0.01 -0.01 0.31 -0.75 4.76 4.32 2kvsA14 ASN 63 HB2 0.03 -0.02 0.04 -0.04 2.88 2.89 2kvsA14 ASN 63 HB3 0.02 0.03 0.10 -0.04 2.79 2.90 2kvsA14 ASN 63 HD21 0.03 -0.01 -0.10 -0.04 7.03 6.92 2kvsA14 ASN 63 HD22 0.03 -0.06 -0.10 -0.04 7.74 7.57 2kvsA14 ARG 64 H 0.09 0.39 -0.29 -0.55 8.46 8.09 2kvsA14 ARG 64 HA 0.08 0.03 0.49 -0.75 4.34 4.18 2kvsA14 ARG 64 HB2 0.09 0.04 0.13 -0.04 1.90 2.11 2kvsA14 ARG 64 HB3 0.14 0.12 0.14 -0.04 1.80 2.16 2kvsA14 ARG 64 HG2 0.15 -0.02 -0.16 -0.04 1.67 1.60 2kvsA14 ARG 64 HG3 0.08 -0.04 0.04 -0.04 1.67 1.71 2kvsA14 ARG 64 HD2 0.15 0.02 -0.01 -0.04 3.22 3.33 2kvsA14 ARG 64 HD3 0.10 -0.02 -0.02 -0.04 3.22 3.25 2kvsA14 ALA 65 H 0.24 0.45 -0.15 -0.55 8.40 8.39 2kvsA14 ALA 65 HA 0.32 0.02 0.42 -0.75 4.34 4.34 2kvsA14 ALA 65 HB3 0.61 0.03 0.14 -0.04 1.41 2.15 2kvsA14 ILE 66 H 0.21 0.60 -0.12 -0.55 8.25 8.40 2kvsA14 ILE 66 HA 0.26 0.00 0.52 -0.75 4.18 4.21 2kvsA14 ILE 66 HB 0.03 0.11 0.09 -0.04 1.89 2.08 2kvsA14 ILE 66 HG12 -0.03 -0.09 0.05 -0.04 1.49 1.38 2kvsA14 ILE 66 HG13 -0.12 0.24 0.10 -0.04 1.21 1.38 2kvsA14 ILE 66 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2kvsA14 ILE 66 HD13 -0.29 0.00 -0.04 -0.04 0.88 0.51 2kvsA14 SER 67 H 0.09 0.53 -0.16 -0.55 8.46 8.38 2kvsA14 SER 67 HA 0.05 -0.00 0.39 -0.75 4.49 4.17 2kvsA14 SER 67 HB2 0.04 0.13 0.17 -0.04 3.95 4.25 2kvsA14 SER 67 HB3 0.05 0.09 0.21 -0.04 3.93 4.24 2kvsA14 LEU 68 H 0.01 0.59 -0.26 -0.55 8.37 8.17 2kvsA14 LEU 68 HA -0.08 -0.01 0.51 -0.75 4.35 4.02 2kvsA14 LEU 68 HB2 -0.36 0.21 0.14 -0.04 1.64 1.60 2kvsA14 LEU 68 HB3 -0.37 -0.06 0.06 -0.04 1.64 1.23 2kvsA14 LEU 68 HG -0.00 0.34 0.10 -0.04 1.64 2.04 2kvsA14 LEU 68 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.82 2kvsA14 LEU 68 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.82 2kvsA14 TYR 69 H 0.03 0.38 -0.23 -0.55 8.29 7.91 2kvsA14 TYR 69 HA -0.08 0.02 0.52 -0.75 4.56 4.26 2kvsA14 TYR 69 HB2 -0.07 0.16 0.16 -0.04 3.06 3.28 2kvsA14 TYR 69 HB3 -0.10 -0.03 0.09 -0.04 2.98 2.90 2kvsA14 TYR 69 HD2 -0.08 0.11 0.06 -0.04 7.15 7.19 2kvsA14 TYR 69 HE2 -0.06 0.01 -0.08 -0.04 6.85 6.68 2kvsA14 MET 70 H 0.06 0.29 -0.48 -0.55 8.47 7.79 2kvsA14 MET 70 HA 0.06 0.10 0.77 -0.75 4.52 4.69 2kvsA14 MET 70 HB2 0.04 0.13 0.16 -0.04 2.15 2.44 2kvsA14 MET 70 HB3 0.04 -0.04 0.08 -0.04 2.03 2.07 2kvsA14 MET 70 HG2 0.06 -0.04 -0.03 -0.04 2.63 2.58 2kvsA14 MET 70 HG3 0.08 0.18 -0.10 -0.04 2.56 2.67 2kvsA14 MET 70 HE3 0.05 -0.02 -0.08 -0.04 2.10 2.01 2kvsA14 ALA 71 H 0.01 0.37 -0.04 -0.55 8.40 8.19 2kvsA14 ALA 71 HA 0.03 0.14 0.77 -0.75 4.34 4.52 2kvsA14 ALA 71 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.47 2kvsA14 ASN 72 H -0.03 0.56 0.25 -0.55 8.53 8.76 2kvsA14 ASN 72 HA 0.10 0.04 0.34 -0.75 4.76 4.48 2kvsA14 ASN 72 HB2 -0.10 0.02 0.17 -0.04 2.88 2.94 2kvsA14 ASN 72 HB3 -0.11 0.01 0.07 -0.04 2.79 2.72 2kvsA14 ASN 72 HD21 -0.13 -0.00 -0.01 -0.04 7.03 6.85 2kvsA14 ASN 72 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.64 2kvsA14 LEU 73 H 0.04 0.18 -0.45 -0.55 8.37 7.59 2kvsA14 LEU 73 HA 0.10 0.04 0.33 -0.75 4.35 4.08 2kvsA14 LEU 73 HB2 0.09 0.22 0.11 -0.04 1.64 2.02 2kvsA14 LEU 73 HB3 0.08 0.01 -0.01 -0.04 1.64 1.68 2kvsA14 LEU 73 HG 0.10 0.02 0.03 -0.04 1.64 1.74 2kvsA14 LEU 73 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.90 2kvsA14 LEU 73 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 2kvsA14 GLU 74 H 0.09 0.25 -0.32 -0.55 8.60 8.08 2kvsA14 GLU 74 HA 0.12 0.02 0.44 -0.75 4.29 4.11 2kvsA14 GLU 74 HB2 0.08 0.15 0.18 -0.04 2.09 2.45 2kvsA14 GLU 74 HB3 0.08 -0.03 0.03 -0.04 1.99 2.03 2kvsA14 GLU 74 HG2 0.03 0.08 0.11 -0.04 2.34 2.52 2kvsA14 GLU 74 HG3 0.02 -0.00 0.11 -0.04 2.34 2.42 2kvsA14 HIS 75 H 0.20 0.56 -0.15 -0.55 8.41 8.47 2kvsA14 HIS 75 HA 0.10 0.09 0.39 -0.75 4.63 4.46 2kvsA14 HIS 75 HB2 0.05 -0.03 0.03 -0.04 3.26 3.28 2kvsA14 HIS 75 HB3 0.07 0.08 0.09 -0.04 3.20 3.39 2kvsA14 HIS 75 HD2 0.07 0.05 0.07 -0.04 6.97 7.12 2kvsA14 HIS 75 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.72 2kvsA14 HIS 76 H 0.22 0.42 -0.40 -0.55 8.41 8.11 2kvsA14 HIS 76 HA -0.11 0.05 0.59 -0.75 4.63 4.40 2kvsA14 HIS 76 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.22 2kvsA14 HIS 76 HB3 0.05 0.11 0.13 -0.04 3.20 3.44 2kvsA14 HIS 76 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.84 2kvsA14 HIS 76 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2kvsA14 HIS 77 H 0.24 0.37 -0.13 -0.55 8.41 8.35 2kvsA14 HIS 77 HA 0.03 -0.00 0.46 -0.75 4.63 4.36 2kvsA14 HIS 77 HB2 0.10 0.02 0.08 -0.04 3.26 3.43 2kvsA14 HIS 77 HB3 0.10 0.08 0.17 -0.04 3.20 3.50 2kvsA14 HIS 77 HD2 0.07 0.02 -0.17 -0.04 6.97 6.85 2kvsA14 HIS 77 HE1 0.04 -0.03 0.02 -0.04 7.75 7.73 2kvsA14 HIS 78 H 0.18 0.41 -0.44 -0.55 8.41 8.02 2kvsA14 HIS 78 HA 0.01 0.01 0.70 -0.75 4.63 4.60 2kvsA14 HIS 78 HB2 0.16 0.01 -0.16 -0.04 3.26 3.24 2kvsA14 HIS 78 HB3 0.10 0.06 0.12 -0.04 3.20 3.44 2kvsA14 HIS 78 HD2 0.04 0.01 -0.06 -0.04 6.97 6.92 2kvsA14 HIS 78 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 2kvsA14 HIS 79 H -0.08 0.13 -0.02 -0.55 8.41 7.89 2kvsA14 HIS 79 HA -0.22 0.25 0.77 -0.75 4.63 4.68 2kvsA14 HIS 79 HB2 -0.24 0.12 0.08 -0.04 3.26 3.17 2kvsA14 HIS 79 HB3 -0.20 -0.07 0.02 -0.04 3.20 2.90 2kvsA14 HIS 79 HD2 -0.43 0.09 0.08 -0.04 6.97 6.67 2kvsA14 HIS 79 HE1 -0.12 -0.04 0.01 -0.04 7.75 7.55 2kvsA14 HIS 80 H -0.27 -0.03 -0.09 -0.55 8.41 7.48 2kvsA14 HIS 80 HA -0.24 0.25 0.54 -0.75 4.63 4.43 2kvsA14 HIS 80 HB2 -0.14 -0.02 0.02 -0.04 3.26 3.09 2kvsA14 HIS 80 HB3 -0.12 0.01 0.05 -0.04 3.20 3.09 2kvsA14 HIS 80 HD2 -0.10 -0.01 0.04 -0.04 6.97 6.85 2kvsA14 HIS 80 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.70