============================================================================= 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 3.545 0.346 0.073 -99.200 -91.000 TYR 9 0.840 9.894 2.549 -4.724 -99.200 -91.000 PHE 11 1.000 -1.438 0.129 -6.839 -99.200 -91.000 PHE 15 1.000 -2.141 5.841 -8.258 -99.200 -91.000 PHE 22 1.000 -3.437 8.283 -4.845 -99.200 -91.000 HIS 28 0.900 7.554 10.009 4.863 -99.200 -91.000 PHE 35 1.000 16.424 -0.291 8.747 -99.200 -91.000 HIS 42 0.900 2.498 -6.116 -0.572 -99.200 -91.000 TYR 48 0.840 3.827 -3.923 12.412 -99.200 -91.000 TYR 53 0.840 4.952 5.723 7.946 -99.200 -91.000 HIS 56 0.900 -5.810 10.236 9.172 -99.200 -91.000 TYR 69 0.840 -0.872 -5.716 -4.134 -99.200 -91.000 HIS 75 0.900 -12.616 -8.988 -11.168 -99.200 -91.000 HIS 76 0.900 -4.553 -10.168 -13.798 -99.200 -91.000 HIS 77 0.900 -4.975 -16.507 -8.045 -99.200 -91.000 HIS 78 0.900 -12.916 -15.772 -8.574 -99.200 -91.000 HIS 79 0.900 -11.031 -14.424 -16.532 -99.200 -91.000 HIS 80 0.900 -17.245 -14.809 -15.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA16 MET 1 HA 0.01 0.02 0.20 -0.75 4.52 3.99 2kvsA16 MET 1 HB2 0.01 -0.20 0.09 -0.04 2.15 2.01 2kvsA16 MET 1 HB3 0.01 0.02 -0.02 -0.04 2.03 1.99 2kvsA16 MET 1 HG2 0.02 0.01 0.05 -0.04 2.63 2.66 2kvsA16 MET 1 HG3 0.02 0.02 0.04 -0.04 2.56 2.60 2kvsA16 MET 1 HE3 0.05 0.02 0.03 -0.04 2.10 2.16 2kvsA16 ALA 2 H 0.01 0.01 -0.01 -0.55 8.40 7.87 2kvsA16 ALA 2 HA 0.01 0.23 0.80 -0.75 4.34 4.63 2kvsA16 ALA 2 HB3 0.01 -0.01 0.01 -0.04 1.41 1.37 2kvsA16 GLY 3 H 0.01 0.08 0.09 -0.55 8.43 8.07 2kvsA16 GLY 3 HA2 0.02 0.19 0.64 -0.51 4.01 4.35 2kvsA16 GLY 3 HA3 0.02 0.00 0.38 -0.51 4.01 3.90 2kvsA16 ASP 4 H 0.03 0.50 -0.10 -0.55 8.40 8.27 2kvsA16 ASP 4 HA 0.04 0.07 0.90 -0.75 4.63 4.89 2kvsA16 ASP 4 HB2 0.02 0.06 -0.17 -0.04 2.71 2.59 2kvsA16 ASP 4 HB3 0.02 0.09 0.10 -0.04 2.70 2.88 2kvsA16 PRO 5 HA 0.07 0.24 0.65 -0.51 4.44 4.89 2kvsA16 PRO 5 HB2 0.11 0.03 0.06 -0.04 2.28 2.43 2kvsA16 PRO 5 HB3 0.08 0.10 0.04 -0.04 2.02 2.19 2kvsA16 PRO 5 HG2 0.16 -0.22 0.03 -0.04 2.03 1.96 2kvsA16 PRO 5 HG3 0.11 0.16 0.01 -0.04 2.03 2.27 2kvsA16 PRO 5 HD2 0.08 -0.05 0.23 -0.04 3.68 3.89 2kvsA16 PRO 5 HD3 0.05 0.30 -0.28 -0.04 3.65 3.69 2kvsA16 MET 6 H 0.11 0.12 -0.14 -0.55 8.47 8.01 2kvsA16 MET 6 HA 0.18 -0.03 0.29 -0.75 4.52 4.21 2kvsA16 MET 6 HB2 0.13 0.30 -0.10 -0.04 2.15 2.44 2kvsA16 MET 6 HB3 0.24 -0.14 0.19 -0.04 2.03 2.28 2kvsA16 MET 6 HG2 0.10 -0.03 -0.02 -0.04 2.63 2.64 2kvsA16 MET 6 HG3 0.08 0.07 -0.27 -0.04 2.56 2.40 2kvsA16 MET 6 HE3 0.00 0.02 -0.04 -0.04 2.10 2.04 2kvsA16 THR 7 H 0.18 0.10 -0.32 -0.55 8.28 7.69 2kvsA16 THR 7 HA 0.08 0.16 0.20 -0.75 4.39 4.09 2kvsA16 THR 7 HB 0.02 0.04 0.06 -0.04 4.32 4.40 2kvsA16 THR 7 HG23 0.16 0.02 -0.03 -0.04 1.22 1.34 2kvsA16 PHE 8 H 0.28 -0.05 -0.45 -0.55 8.34 7.57 2kvsA16 PHE 8 HA -0.22 0.21 0.77 -0.75 4.62 4.62 2kvsA16 PHE 8 HB2 0.08 0.01 0.04 -0.04 3.15 3.24 2kvsA16 PHE 8 HB3 0.15 -0.09 0.07 -0.04 3.06 3.16 2kvsA16 PHE 8 HD2 0.02 -0.00 -0.05 -0.04 7.28 7.21 2kvsA16 PHE 8 HE2 0.08 0.04 -0.04 -0.04 7.38 7.42 2kvsA16 PHE 8 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 2kvsA16 TYR 9 H 0.36 0.00 -0.05 -0.55 8.29 8.05 2kvsA16 TYR 9 HA -0.16 0.07 0.29 -0.75 4.56 4.01 2kvsA16 TYR 9 HB2 0.13 -0.00 0.06 -0.04 3.06 3.21 2kvsA16 TYR 9 HB3 0.07 -0.01 0.12 -0.04 2.98 3.12 2kvsA16 TYR 9 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.02 2kvsA16 TYR 9 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 2kvsA16 ASN 10 H 0.11 0.64 -0.04 -0.55 8.53 8.69 2kvsA16 ASN 10 HA -0.19 0.06 0.37 -0.75 4.76 4.25 2kvsA16 ASN 10 HB2 0.06 0.00 0.07 -0.04 2.88 2.97 2kvsA16 ASN 10 HB3 0.05 0.02 0.01 -0.04 2.79 2.83 2kvsA16 ASN 10 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2kvsA16 ASN 10 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 2kvsA16 PHE 11 H 0.07 0.15 -0.47 -0.55 8.34 7.53 2kvsA16 PHE 11 HA -0.11 0.06 0.31 -0.75 4.62 4.13 2kvsA16 PHE 11 HB2 -0.08 0.14 0.15 -0.04 3.15 3.33 2kvsA16 PHE 11 HB3 -0.16 0.05 0.15 -0.04 3.06 3.06 2kvsA16 PHE 11 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.20 2kvsA16 PHE 11 HE2 0.11 -0.03 -0.00 -0.04 7.38 7.42 2kvsA16 PHE 11 HZ 0.16 -0.02 -0.05 -0.04 7.32 7.37 2kvsA16 ILE 12 H -0.10 0.50 -0.14 -0.55 8.25 7.96 2kvsA16 ILE 12 HA 0.06 0.03 0.36 -0.75 4.18 3.88 2kvsA16 ILE 12 HB -0.24 0.01 0.06 -0.04 1.89 1.68 2kvsA16 ILE 12 HG12 -0.04 -0.04 -0.09 -0.04 1.49 1.28 2kvsA16 ILE 12 HG13 0.02 -0.03 -0.11 -0.04 1.21 1.04 2kvsA16 ILE 12 HG23 -0.26 0.04 -0.01 -0.04 0.93 0.65 2kvsA16 ILE 12 HD13 0.17 -0.00 0.06 -0.04 0.88 1.07 2kvsA16 MET 13 H -0.26 0.44 -0.32 -0.55 8.47 7.78 2kvsA16 MET 13 HA -0.15 -0.03 0.45 -0.75 4.52 4.03 2kvsA16 MET 13 HB2 -0.30 0.16 0.10 -0.04 2.15 2.07 2kvsA16 MET 13 HB3 -0.22 -0.01 0.09 -0.04 2.03 1.86 2kvsA16 MET 13 HG2 -0.34 -0.10 0.01 -0.04 2.63 2.16 2kvsA16 MET 13 HG3 -0.78 0.33 0.08 -0.04 2.56 2.15 2kvsA16 MET 13 HE3 -0.29 -0.01 -0.08 -0.04 2.10 1.68 2kvsA16 GLY 14 H -0.33 0.40 -0.58 -0.55 8.43 7.37 2kvsA16 GLY 14 HA2 -0.34 0.04 0.44 -0.51 4.01 3.64 2kvsA16 GLY 14 HA3 -0.64 0.08 0.29 -0.51 4.01 3.23 2kvsA16 PHE 15 H -0.21 0.44 -0.46 -0.55 8.34 7.57 2kvsA16 PHE 15 HA -0.22 0.16 0.78 -0.75 4.62 4.59 2kvsA16 PHE 15 HB2 -0.23 0.07 0.02 -0.04 3.15 2.97 2kvsA16 PHE 15 HB3 -0.32 -0.13 0.13 -0.04 3.06 2.70 2kvsA16 PHE 15 HD2 -0.48 0.06 0.04 -0.04 7.28 6.86 2kvsA16 PHE 15 HE2 -0.65 -0.00 -0.05 -0.04 7.38 6.63 2kvsA16 PHE 15 HZ -0.41 -0.01 -0.04 -0.04 7.32 6.82 2kvsA16 GLN 16 H -0.09 0.40 -0.36 -0.55 8.47 7.88 2kvsA16 GLN 16 HA 0.02 -0.00 0.53 -0.75 4.36 4.16 2kvsA16 GLN 16 HB2 -0.03 -0.09 0.09 -0.04 2.15 2.07 2kvsA16 GLN 16 HB3 -0.08 0.19 0.29 -0.04 2.02 2.38 2kvsA16 GLN 16 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 2kvsA16 GLN 16 HG3 -0.02 0.05 0.00 -0.04 2.39 2.38 2kvsA16 GLN 16 HE21 0.01 0.03 -0.08 -0.04 6.97 6.90 2kvsA16 GLN 16 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 2kvsA16 ASN 17 H 0.01 0.34 0.13 -0.55 8.53 8.46 2kvsA16 ASN 17 HA -0.02 0.15 0.66 -0.75 4.76 4.80 2kvsA16 ASN 17 HB2 -0.03 -0.08 -0.02 -0.04 2.88 2.71 2kvsA16 ASN 17 HB3 -0.03 -0.03 -0.03 -0.04 2.79 2.67 2kvsA16 ASN 17 HD21 -0.04 -0.06 0.02 -0.04 7.03 6.91 2kvsA16 ASN 17 HD22 -0.06 0.00 -0.04 -0.04 7.74 7.60 2kvsA16 ASP 18 H 0.01 0.12 0.14 -0.55 8.40 8.12 2kvsA16 ASP 18 HA 0.01 0.20 0.78 -0.75 4.63 4.87 2kvsA16 ASP 18 HB2 0.03 0.01 0.01 -0.04 2.71 2.72 2kvsA16 ASP 18 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 2kvsA16 ASN 19 H 0.02 0.15 0.11 -0.55 8.53 8.26 2kvsA16 ASN 19 HA 0.03 0.09 0.65 -0.75 4.76 4.78 2kvsA16 ASN 19 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 2kvsA16 ASN 19 HB3 0.02 -0.00 0.22 -0.04 2.79 2.98 2kvsA16 ASN 19 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2kvsA16 ASN 19 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 2kvsA16 THR 20 H 0.05 0.29 0.27 -0.55 8.28 8.35 2kvsA16 THR 20 HA 0.07 0.27 0.90 -0.75 4.39 4.87 2kvsA16 THR 20 HB 0.30 -0.02 0.14 -0.04 4.32 4.69 2kvsA16 THR 20 HG23 0.10 0.05 -0.22 -0.04 1.22 1.11 2kvsA16 PRO 21 HA -0.09 0.09 0.47 -0.51 4.44 4.40 2kvsA16 PRO 21 HB2 -0.51 0.04 0.03 -0.04 2.28 1.80 2kvsA16 PRO 21 HB3 -0.20 0.02 0.12 -0.04 2.02 1.92 2kvsA16 PRO 21 HG2 -0.15 0.08 0.09 -0.04 2.03 2.01 2kvsA16 PRO 21 HG3 -0.08 0.07 0.09 -0.04 2.03 2.07 2kvsA16 PRO 21 HD2 0.04 0.12 0.24 -0.04 3.68 4.04 2kvsA16 PRO 21 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 2kvsA16 PHE 22 H 0.05 0.13 -0.30 -0.55 8.34 7.67 2kvsA16 PHE 22 HA -0.10 0.11 0.49 -0.75 4.62 4.37 2kvsA16 PHE 22 HB2 -0.07 0.05 0.02 -0.04 3.15 3.12 2kvsA16 PHE 22 HB3 -0.13 0.07 0.04 -0.04 3.06 3.01 2kvsA16 PHE 22 HD2 -0.27 -0.02 0.05 -0.04 7.28 7.00 2kvsA16 PHE 22 HE2 -0.29 0.02 0.01 -0.04 7.38 7.08 2kvsA16 PHE 22 HZ -0.29 0.02 -0.01 -0.04 7.32 7.00 2kvsA16 GLY 23 H 0.13 0.20 -0.23 -0.55 8.43 7.98 2kvsA16 GLY 23 HA2 0.07 0.03 0.36 -0.51 4.01 3.96 2kvsA16 GLY 23 HA3 0.06 0.13 0.31 -0.51 4.01 4.00 2kvsA16 ILE 24 H 0.01 0.24 -0.46 -0.55 8.25 7.49 2kvsA16 ILE 24 HA 0.03 0.07 0.39 -0.75 4.18 3.92 2kvsA16 ILE 24 HB -0.05 0.24 0.06 -0.04 1.89 2.10 2kvsA16 ILE 24 HG12 -0.02 0.04 0.05 -0.04 1.49 1.53 2kvsA16 ILE 24 HG13 -0.03 -0.06 0.02 -0.04 1.21 1.10 2kvsA16 ILE 24 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 2kvsA16 ILE 24 HD13 0.01 0.00 -0.06 -0.04 0.88 0.78 2kvsA16 LEU 25 H 0.00 0.27 -0.24 -0.55 8.37 7.86 2kvsA16 LEU 25 HA 0.02 0.05 0.55 -0.75 4.35 4.21 2kvsA16 LEU 25 HB2 -0.03 0.18 0.20 -0.04 1.64 1.95 2kvsA16 LEU 25 HB3 0.03 0.08 0.17 -0.04 1.64 1.87 2kvsA16 LEU 25 HG 0.05 -0.02 -0.06 -0.04 1.64 1.57 2kvsA16 LEU 25 HD13 0.06 -0.03 -0.21 -0.04 0.93 0.71 2kvsA16 LEU 25 HD23 -0.02 -0.04 0.09 -0.04 0.89 0.88 2kvsA16 ALA 26 H 0.05 0.62 0.01 -0.55 8.40 8.54 2kvsA16 ALA 26 HA 0.01 -0.00 0.25 -0.75 4.34 3.85 2kvsA16 ALA 26 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2kvsA16 GLU 27 H 0.07 0.52 -0.08 -0.55 8.60 8.57 2kvsA16 GLU 27 HA 0.10 0.05 0.34 -0.75 4.29 4.02 2kvsA16 GLU 27 HB2 0.08 0.11 0.03 -0.04 2.09 2.26 2kvsA16 GLU 27 HB3 0.07 -0.00 0.08 -0.04 1.99 2.09 2kvsA16 GLU 27 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.34 2kvsA16 GLU 27 HG3 0.05 -0.00 0.06 -0.04 2.34 2.40 2kvsA16 HIS 28 H 0.18 0.16 -0.87 -0.55 8.41 7.34 2kvsA16 HIS 28 HA 0.08 0.18 0.72 -0.75 4.63 4.86 2kvsA16 HIS 28 HB2 0.06 0.23 0.12 -0.04 3.26 3.63 2kvsA16 HIS 28 HB3 0.06 -0.01 0.15 -0.04 3.20 3.36 2kvsA16 HIS 28 HD2 0.26 -0.05 -0.13 -0.04 6.97 7.00 2kvsA16 HIS 28 HE1 0.10 -0.01 0.03 -0.04 7.75 7.82 2kvsA16 VAL 29 H 0.20 0.70 0.10 -0.55 8.24 8.69 2kvsA16 VAL 29 HA 0.18 0.03 0.49 -0.75 4.13 4.07 2kvsA16 VAL 29 HB 0.34 -0.10 0.03 -0.04 2.12 2.35 2kvsA16 VAL 29 HG13 0.28 0.01 0.01 -0.04 0.97 1.23 2kvsA16 VAL 29 HG23 0.22 0.06 -0.05 -0.04 0.95 1.14 2kvsA16 SER 30 H 0.18 0.43 -0.26 -0.55 8.46 8.26 2kvsA16 SER 30 HA 0.09 -0.02 0.40 -0.75 4.49 4.20 2kvsA16 SER 30 HB2 0.31 0.05 0.04 -0.04 3.95 4.31 2kvsA16 SER 30 HB3 0.12 0.09 -0.06 -0.04 3.93 4.05 2kvsA16 GLU 31 H 0.03 0.26 -0.83 -0.55 8.60 7.51 2kvsA16 GLU 31 HA -0.02 0.02 0.46 -0.75 4.29 3.99 2kvsA16 GLU 31 HB2 -0.00 0.03 -0.29 -0.04 2.09 1.79 2kvsA16 GLU 31 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 2kvsA16 GLU 31 HG2 -0.03 0.01 -0.23 -0.04 2.34 2.06 2kvsA16 GLU 31 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.21 2kvsA16 ASP 32 H 0.01 0.07 -0.07 -0.55 8.40 7.86 2kvsA16 ASP 32 HA -0.08 0.24 0.83 -0.75 4.63 4.87 2kvsA16 ASP 32 HB2 0.10 0.02 0.07 -0.04 2.71 2.85 2kvsA16 ASP 32 HB3 0.12 0.07 0.11 -0.04 2.70 2.95 2kvsA16 LYS 33 H 0.03 -0.09 0.04 -0.55 8.42 7.84 2kvsA16 LYS 33 HA 0.02 0.18 0.43 -0.75 4.32 4.19 2kvsA16 LYS 33 HB2 0.35 -0.16 0.02 -0.04 1.87 2.04 2kvsA16 LYS 33 HB3 0.21 0.04 -0.02 -0.04 1.79 1.98 2kvsA16 LYS 33 HG2 0.07 0.08 0.13 -0.04 1.46 1.70 2kvsA16 LYS 33 HG3 0.08 0.04 -0.39 -0.04 1.46 1.15 2kvsA16 LYS 33 HD2 0.14 -0.00 -0.02 -0.04 1.69 1.77 2kvsA16 LYS 33 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2kvsA16 LYS 33 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.92 2kvsA16 LYS 33 HE3 0.26 -0.05 -0.05 -0.04 2.99 3.11 2kvsA16 ALA 34 H -0.00 -0.08 0.19 -0.55 8.40 7.97 2kvsA16 ALA 34 HA -0.18 0.07 0.22 -0.75 4.34 3.71 2kvsA16 ALA 34 HB3 -0.40 0.10 0.24 -0.04 1.41 1.30 2kvsA16 PHE 35 H 0.05 -0.08 0.10 -0.55 8.34 7.86 2kvsA16 PHE 35 HA -0.01 0.35 0.85 -0.75 4.62 5.05 2kvsA16 PHE 35 HB2 -0.01 -0.06 0.15 -0.04 3.15 3.18 2kvsA16 PHE 35 HB3 -0.02 0.05 -0.02 -0.04 3.06 3.03 2kvsA16 PHE 35 HD2 -0.02 -0.04 -0.05 -0.04 7.28 7.13 2kvsA16 PHE 35 HE2 -0.02 0.03 -0.08 -0.04 7.38 7.26 2kvsA16 PHE 35 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 2kvsA16 PRO 36 HA 0.06 0.01 0.65 -0.51 4.44 4.65 2kvsA16 PRO 36 HB2 0.02 0.05 0.10 -0.04 2.28 2.40 2kvsA16 PRO 36 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 2kvsA16 PRO 36 HG2 -0.03 0.10 0.04 -0.04 2.03 2.10 2kvsA16 PRO 36 HG3 -0.04 0.03 -0.04 -0.04 2.03 1.95 2kvsA16 PRO 36 HD2 -0.00 0.17 0.18 -0.04 3.68 3.98 2kvsA16 PRO 36 HD3 -0.07 0.20 -0.30 -0.04 3.65 3.44 2kvsA16 ARG 37 H 0.05 0.17 0.11 -0.55 8.46 8.24 2kvsA16 ARG 37 HA 0.04 0.11 0.17 -0.75 4.34 3.90 2kvsA16 ARG 37 HB2 0.03 -0.09 0.14 -0.04 1.90 1.94 2kvsA16 ARG 37 HB3 0.02 0.01 -0.03 -0.04 1.80 1.76 2kvsA16 ARG 37 HG2 0.04 0.10 0.05 -0.04 1.67 1.82 2kvsA16 ARG 37 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 2kvsA16 ARG 37 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2kvsA16 ARG 37 HD3 0.02 0.02 -0.07 -0.04 3.22 3.14 2kvsA16 LEU 38 H -0.01 0.07 -0.11 -0.55 8.37 7.77 2kvsA16 LEU 38 HA -0.02 0.16 0.65 -0.75 4.35 4.38 2kvsA16 LEU 38 HB2 0.00 0.23 -0.33 -0.04 1.64 1.50 2kvsA16 LEU 38 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 2kvsA16 LEU 38 HG -0.04 -0.32 -0.04 -0.04 1.64 1.19 2kvsA16 LEU 38 HD13 -0.01 0.04 0.12 -0.04 0.93 1.04 2kvsA16 LEU 38 HD23 -0.00 0.03 0.02 -0.04 0.89 0.89 2kvsA16 GLU 39 H -0.05 0.32 0.10 -0.55 8.60 8.42 2kvsA16 GLU 39 HA -0.39 0.08 0.67 -0.75 4.29 3.90 2kvsA16 GLU 39 HB2 -0.02 0.35 0.25 -0.04 2.09 2.63 2kvsA16 GLU 39 HB3 -0.02 -0.02 0.20 -0.04 1.99 2.11 2kvsA16 GLU 39 HG2 0.01 0.02 -0.08 -0.04 2.34 2.24 2kvsA16 GLU 39 HG3 0.07 -0.09 0.10 -0.04 2.34 2.38 2kvsA16 GLU 40 H -0.08 -0.00 -0.25 -0.55 8.60 7.72 2kvsA16 GLU 40 HA -0.02 0.12 0.47 -0.75 4.29 4.10 2kvsA16 GLU 40 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.15 2kvsA16 GLU 40 HB3 -0.03 -0.09 0.10 -0.04 1.99 1.93 2kvsA16 GLU 40 HG2 -0.00 0.03 0.07 -0.04 2.34 2.39 2kvsA16 GLU 40 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2kvsA16 ARG 41 H -0.07 0.13 -0.09 -0.55 8.46 7.87 2kvsA16 ARG 41 HA 0.02 0.23 0.71 -0.75 4.34 4.55 2kvsA16 ARG 41 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.95 2kvsA16 ARG 41 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 2kvsA16 ARG 41 HG2 0.02 0.14 -0.02 -0.04 1.67 1.77 2kvsA16 ARG 41 HG3 -0.00 -0.08 -0.42 -0.04 1.67 1.13 2kvsA16 ARG 41 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 2kvsA16 ARG 41 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2kvsA16 HIS 42 H 0.16 0.31 0.04 -0.55 8.41 8.37 2kvsA16 HIS 42 HA -0.06 0.11 0.30 -0.75 4.63 4.23 2kvsA16 HIS 42 HB2 0.05 0.07 0.06 -0.04 3.26 3.41 2kvsA16 HIS 42 HB3 -0.09 -0.02 0.13 -0.04 3.20 3.18 2kvsA16 HIS 42 HD2 -0.12 -0.04 0.01 -0.04 6.97 6.78 2kvsA16 HIS 42 HE1 0.08 0.10 -0.01 -0.04 7.75 7.87 2kvsA16 GLN 43 H 0.05 0.07 -0.72 -0.55 8.47 7.32 2kvsA16 GLN 43 HA 0.01 0.07 0.45 -0.75 4.36 4.14 2kvsA16 GLN 43 HB2 0.02 0.03 0.04 -0.04 2.15 2.19 2kvsA16 GLN 43 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 2kvsA16 GLN 43 HG2 -0.05 -0.00 -0.15 -0.04 2.40 2.16 2kvsA16 GLN 43 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 2kvsA16 GLN 43 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2kvsA16 GLN 43 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 2kvsA16 VAL 44 H -0.02 0.46 -0.12 -0.55 8.24 8.01 2kvsA16 VAL 44 HA -0.13 0.09 0.44 -0.75 4.13 3.78 2kvsA16 VAL 44 HB 0.17 0.02 0.03 -0.04 2.12 2.29 2kvsA16 VAL 44 HG13 0.02 0.02 0.06 -0.04 0.97 1.03 2kvsA16 VAL 44 HG23 -0.01 0.06 0.07 -0.04 0.95 1.03 2kvsA16 ILE 45 H -0.03 0.15 -0.20 -0.55 8.25 7.62 2kvsA16 ILE 45 HA 0.04 0.05 0.48 -0.75 4.18 3.99 2kvsA16 ILE 45 HB -0.17 0.15 0.17 -0.04 1.89 2.00 2kvsA16 ILE 45 HG12 -0.14 -0.02 0.05 -0.04 1.49 1.34 2kvsA16 ILE 45 HG13 -0.12 0.00 0.11 -0.04 1.21 1.16 2kvsA16 ILE 45 HG23 -0.43 -0.00 -0.08 -0.04 0.93 0.38 2kvsA16 ILE 45 HD13 -0.45 -0.01 0.02 -0.04 0.88 0.40 2kvsA16 ARG 46 H -0.03 0.53 -0.04 -0.55 8.46 8.37 2kvsA16 ARG 46 HA 0.00 -0.02 0.31 -0.75 4.34 3.87 2kvsA16 ARG 46 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 2kvsA16 ARG 46 HB3 -0.02 0.14 0.19 -0.04 1.80 2.08 2kvsA16 ARG 46 HG2 -0.01 0.04 -0.20 -0.04 1.67 1.46 2kvsA16 ARG 46 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 2kvsA16 ARG 46 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2kvsA16 ARG 46 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2kvsA16 ALA 47 H -0.11 0.54 -0.26 -0.55 8.40 8.02 2kvsA16 ALA 47 HA -0.09 0.05 0.41 -0.75 4.34 3.96 2kvsA16 ALA 47 HB3 -0.34 0.01 0.09 -0.04 1.41 1.13 2kvsA16 TYR 48 H -0.10 0.48 -0.04 -0.55 8.29 8.08 2kvsA16 TYR 48 HA 0.03 0.09 0.44 -0.75 4.56 4.36 2kvsA16 TYR 48 HB2 0.03 0.08 0.18 -0.04 3.06 3.30 2kvsA16 TYR 48 HB3 0.02 -0.05 0.09 -0.04 2.98 3.00 2kvsA16 TYR 48 HD2 -0.00 -0.00 -0.00 -0.04 7.15 7.11 2kvsA16 TYR 48 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.77 2kvsA16 VAL 49 H 0.13 0.69 -0.05 -0.55 8.24 8.47 2kvsA16 VAL 49 HA 0.49 -0.02 0.50 -0.75 4.13 4.35 2kvsA16 VAL 49 HB 0.03 -0.06 -0.00 -0.04 2.12 2.05 2kvsA16 VAL 49 HG13 0.06 0.04 0.02 -0.04 0.97 1.04 2kvsA16 VAL 49 HG23 0.05 0.05 0.00 -0.04 0.95 1.01 2kvsA16 MET 50 H 0.09 0.31 -0.37 -0.55 8.47 7.95 2kvsA16 MET 50 HA 0.09 0.03 0.44 -0.75 4.52 4.33 2kvsA16 MET 50 HB2 0.04 0.17 0.07 -0.04 2.15 2.39 2kvsA16 MET 50 HB3 0.05 -0.04 0.10 -0.04 2.03 2.11 2kvsA16 MET 50 HG2 0.06 -0.11 -0.02 -0.04 2.63 2.52 2kvsA16 MET 50 HG3 0.04 0.21 0.10 -0.04 2.56 2.87 2kvsA16 MET 50 HE3 -0.01 0.04 0.02 -0.04 2.10 2.10 2kvsA16 SER 51 H 0.12 0.12 -0.63 -0.55 8.46 7.52 2kvsA16 SER 51 HA 0.05 0.15 0.79 -0.75 4.49 4.72 2kvsA16 SER 51 HB2 0.09 0.00 0.05 -0.04 3.95 4.05 2kvsA16 SER 51 HB3 0.15 0.02 0.21 -0.04 3.93 4.28 2kvsA16 ASN 52 H 0.10 0.57 0.22 -0.55 8.53 8.87 2kvsA16 ASN 52 HA -0.06 0.06 0.42 -0.75 4.76 4.43 2kvsA16 ASN 52 HB2 -0.17 -0.04 0.13 -0.04 2.88 2.76 2kvsA16 ASN 52 HB3 -0.26 -0.04 0.03 -0.04 2.79 2.48 2kvsA16 ASN 52 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2kvsA16 ASN 52 HD22 -0.07 -0.05 0.02 -0.04 7.74 7.60 2kvsA16 TYR 53 H 0.19 0.20 0.03 -0.55 8.29 8.15 2kvsA16 TYR 53 HA 0.02 0.04 0.43 -0.75 4.56 4.29 2kvsA16 TYR 53 HB2 0.02 0.27 0.09 -0.04 3.06 3.41 2kvsA16 TYR 53 HB3 -0.02 -0.15 0.03 -0.04 2.98 2.80 2kvsA16 TYR 53 HD2 0.04 -0.02 0.09 -0.04 7.15 7.22 2kvsA16 TYR 53 HE2 0.25 0.01 -0.03 -0.04 6.85 7.04 2kvsA16 THR 54 H 0.09 -0.01 0.16 -0.55 8.28 7.98 2kvsA16 THR 54 HA -0.04 0.30 0.80 -0.75 4.39 4.69 2kvsA16 THR 54 HB -0.04 -0.00 0.01 -0.04 4.32 4.25 2kvsA16 THR 54 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.17 2kvsA16 ASP 55 H -0.03 0.09 0.16 -0.55 8.40 8.07 2kvsA16 ASP 55 HA -0.11 0.09 0.49 -0.75 4.63 4.35 2kvsA16 ASP 55 HB2 -0.07 -0.00 0.12 -0.04 2.71 2.72 2kvsA16 ASP 55 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.59 2kvsA16 HIS 56 H -0.13 0.26 0.25 -0.55 8.41 8.25 2kvsA16 HIS 56 HA -0.02 0.06 0.59 -0.75 4.63 4.50 2kvsA16 HIS 56 HB2 -0.03 0.03 0.13 -0.04 3.26 3.35 2kvsA16 HIS 56 HB3 -0.04 -0.02 0.09 -0.04 3.20 3.19 2kvsA16 HIS 56 HD2 -0.00 -0.06 0.04 -0.04 6.97 6.90 2kvsA16 HIS 56 HE1 -0.00 0.03 0.04 -0.04 7.75 7.77 2kvsA16 GLN 57 H 0.00 0.11 -0.18 -0.55 8.47 7.85 2kvsA16 GLN 57 HA -0.09 0.08 0.43 -0.75 4.36 4.03 2kvsA16 GLN 57 HB2 -0.06 -0.01 -0.04 -0.04 2.15 2.00 2kvsA16 GLN 57 HB3 -0.08 0.10 0.07 -0.04 2.02 2.08 2kvsA16 GLN 57 HG2 -0.02 -0.09 0.06 -0.04 2.40 2.30 2kvsA16 GLN 57 HG3 -0.04 0.07 0.03 -0.04 2.39 2.41 2kvsA16 GLN 57 HE21 -0.10 0.04 -0.03 -0.04 6.97 6.85 2kvsA16 GLN 57 HE22 -0.04 -0.11 -0.12 -0.04 7.69 7.38 2kvsA16 LEU 58 H -0.06 0.19 -0.71 -0.55 8.37 7.24 2kvsA16 LEU 58 HA -0.11 0.16 0.75 -0.75 4.35 4.39 2kvsA16 LEU 58 HB2 -0.10 0.11 0.09 -0.04 1.64 1.71 2kvsA16 LEU 58 HB3 -0.37 0.02 -0.02 -0.04 1.64 1.22 2kvsA16 LEU 58 HG -0.15 -0.14 -0.15 -0.04 1.64 1.16 2kvsA16 LEU 58 HD13 -0.23 -0.01 0.02 -0.04 0.93 0.67 2kvsA16 LEU 58 HD23 -0.22 0.04 -0.19 -0.04 0.89 0.47 2kvsA16 ILE 59 H -0.02 0.59 0.11 -0.55 8.25 8.38 2kvsA16 ILE 59 HA 0.01 0.06 0.23 -0.75 4.18 3.72 2kvsA16 ILE 59 HB 0.14 -0.18 0.12 -0.04 1.89 1.94 2kvsA16 ILE 59 HG12 0.11 0.25 -0.16 -0.04 1.49 1.66 2kvsA16 ILE 59 HG13 0.03 0.02 -0.30 -0.04 1.21 0.93 2kvsA16 ILE 59 HG23 0.11 0.00 -0.21 -0.04 0.93 0.79 2kvsA16 ILE 59 HD13 -0.02 0.09 -0.22 -0.04 0.88 0.68 2kvsA16 GLU 60 H 0.08 0.23 0.14 -0.55 8.60 8.51 2kvsA16 GLU 60 HA 0.02 0.04 0.29 -0.75 4.29 3.89 2kvsA16 GLU 60 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.14 2kvsA16 GLU 60 HB3 -0.02 0.08 0.04 -0.04 1.99 2.05 2kvsA16 GLU 60 HG2 -0.05 -0.01 -0.17 -0.04 2.34 2.06 2kvsA16 GLU 60 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.28 2kvsA16 THR 61 H -0.05 0.37 -0.32 -0.55 8.28 7.73 2kvsA16 THR 61 HA -0.12 0.00 0.36 -0.75 4.39 3.88 2kvsA16 THR 61 HB -0.07 0.14 -0.09 -0.04 4.32 4.27 2kvsA16 THR 61 HG23 -0.13 -0.03 -0.04 -0.04 1.22 0.99 2kvsA16 THR 62 H 0.03 0.46 -0.43 -0.55 8.28 7.80 2kvsA16 THR 62 HA 0.25 0.00 0.40 -0.75 4.39 4.29 2kvsA16 THR 62 HB 0.06 0.19 0.21 -0.04 4.32 4.74 2kvsA16 THR 62 HG23 0.12 -0.03 -0.18 -0.04 1.22 1.08 2kvsA16 ASN 63 H 0.06 0.55 0.05 -0.55 8.53 8.65 2kvsA16 ASN 63 HA 0.07 -0.03 0.33 -0.75 4.76 4.37 2kvsA16 ASN 63 HB2 0.03 -0.02 0.06 -0.04 2.88 2.90 2kvsA16 ASN 63 HB3 0.04 0.06 0.12 -0.04 2.79 2.97 2kvsA16 ASN 63 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 2kvsA16 ASN 63 HD22 0.02 -0.03 -0.29 -0.04 7.74 7.39 2kvsA16 ARG 64 H 0.05 0.61 -0.28 -0.55 8.46 8.29 2kvsA16 ARG 64 HA 0.05 0.02 0.54 -0.75 4.34 4.19 2kvsA16 ARG 64 HB2 0.01 0.04 0.08 -0.04 1.90 1.99 2kvsA16 ARG 64 HB3 0.04 0.07 0.13 -0.04 1.80 2.00 2kvsA16 ARG 64 HG2 0.10 -0.03 -0.19 -0.04 1.67 1.50 2kvsA16 ARG 64 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 2kvsA16 ARG 64 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2kvsA16 ARG 64 HD3 0.04 -0.01 -0.05 -0.04 3.22 3.17 2kvsA16 ALA 65 H 0.14 0.62 -0.07 -0.55 8.40 8.54 2kvsA16 ALA 65 HA 0.32 0.00 0.46 -0.75 4.34 4.36 2kvsA16 ALA 65 HB3 0.33 0.03 0.15 -0.04 1.41 1.88 2kvsA16 ILE 66 H 0.13 0.69 -0.11 -0.55 8.25 8.41 2kvsA16 ILE 66 HA 0.06 -0.00 0.46 -0.75 4.18 3.94 2kvsA16 ILE 66 HB 0.08 0.11 0.10 -0.04 1.89 2.14 2kvsA16 ILE 66 HG12 0.18 0.33 0.01 -0.04 1.49 1.96 2kvsA16 ILE 66 HG13 0.05 -0.06 -0.06 -0.04 1.21 1.10 2kvsA16 ILE 66 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 2kvsA16 ILE 66 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2kvsA16 SER 67 H 0.07 0.53 -0.27 -0.55 8.46 8.24 2kvsA16 SER 67 HA 0.04 -0.01 0.49 -0.75 4.49 4.26 2kvsA16 SER 67 HB2 0.05 0.15 0.26 -0.04 3.95 4.37 2kvsA16 SER 67 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 2kvsA16 LEU 68 H 0.08 0.62 -0.00 -0.55 8.37 8.52 2kvsA16 LEU 68 HA 0.04 0.03 0.52 -0.75 4.35 4.19 2kvsA16 LEU 68 HB2 0.19 0.10 0.16 -0.04 1.64 2.04 2kvsA16 LEU 68 HB3 0.18 -0.02 0.02 -0.04 1.64 1.79 2kvsA16 LEU 68 HG 0.14 -0.01 0.01 -0.04 1.64 1.74 2kvsA16 LEU 68 HD13 0.06 -0.01 0.01 -0.04 0.93 0.96 2kvsA16 LEU 68 HD23 0.08 0.01 0.01 -0.04 0.89 0.95 2kvsA16 TYR 69 H 0.01 0.57 -0.22 -0.55 8.29 8.09 2kvsA16 TYR 69 HA -0.37 0.03 0.48 -0.75 4.56 3.95 2kvsA16 TYR 69 HB2 -0.77 0.05 0.12 -0.04 3.06 2.42 2kvsA16 TYR 69 HB3 -0.25 0.01 0.29 -0.04 2.98 2.98 2kvsA16 TYR 69 HD2 -0.31 0.02 0.03 -0.04 7.15 6.86 2kvsA16 TYR 69 HE2 -0.08 -0.03 -0.01 -0.04 6.85 6.68 2kvsA16 MET 70 H 0.01 0.76 0.02 -0.55 8.47 8.72 2kvsA16 MET 70 HA -0.35 -0.00 0.41 -0.75 4.52 3.83 2kvsA16 MET 70 HB2 -0.04 -0.05 0.08 -0.04 2.15 2.11 2kvsA16 MET 70 HB3 0.03 -0.03 0.14 -0.04 2.03 2.13 2kvsA16 MET 70 HG2 0.02 -0.09 0.02 -0.04 2.63 2.55 2kvsA16 MET 70 HG3 0.01 0.20 0.28 -0.04 2.56 3.01 2kvsA16 MET 70 HE3 -0.01 -0.02 -0.06 -0.04 2.10 1.97 2kvsA16 ALA 71 H -0.04 0.50 -0.26 -0.55 8.40 8.05 2kvsA16 ALA 71 HA -0.01 0.02 0.48 -0.75 4.34 4.08 2kvsA16 ALA 71 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2kvsA16 ASN 72 H -0.03 0.64 -0.07 -0.55 8.53 8.53 2kvsA16 ASN 72 HA 0.07 0.03 0.49 -0.75 4.76 4.60 2kvsA16 ASN 72 HB2 0.05 0.04 0.16 -0.04 2.88 3.08 2kvsA16 ASN 72 HB3 -0.02 0.05 0.19 -0.04 2.79 2.97 2kvsA16 ASN 72 HD21 0.08 0.01 -0.01 -0.04 7.03 7.07 2kvsA16 ASN 72 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.72 2kvsA16 LEU 73 H -0.18 0.69 -0.01 -0.55 8.37 8.32 2kvsA16 LEU 73 HA -0.04 0.02 0.45 -0.75 4.35 4.03 2kvsA16 LEU 73 HB2 -0.54 0.11 0.15 -0.04 1.64 1.32 2kvsA16 LEU 73 HB3 -0.32 0.01 0.13 -0.04 1.64 1.43 2kvsA16 LEU 73 HG -0.30 -0.04 0.00 -0.04 1.64 1.26 2kvsA16 LEU 73 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 2kvsA16 LEU 73 HD23 -0.06 -0.01 0.05 -0.04 0.89 0.83 2kvsA16 GLU 74 H -0.05 0.56 -0.22 -0.55 8.60 8.34 2kvsA16 GLU 74 HA 0.05 -0.01 0.46 -0.75 4.29 4.03 2kvsA16 GLU 74 HB2 -0.02 0.03 0.18 -0.04 2.09 2.25 2kvsA16 GLU 74 HB3 0.02 0.15 0.26 -0.04 1.99 2.37 2kvsA16 GLU 74 HG2 0.02 0.00 -0.25 -0.04 2.34 2.07 2kvsA16 GLU 74 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 2kvsA16 HIS 75 H 0.15 0.58 -0.14 -0.55 8.41 8.46 2kvsA16 HIS 75 HA 0.07 0.00 0.35 -0.75 4.63 4.30 2kvsA16 HIS 75 HB2 0.01 0.01 0.13 -0.04 3.26 3.38 2kvsA16 HIS 75 HB3 0.05 0.06 0.14 -0.04 3.20 3.41 2kvsA16 HIS 75 HD2 0.06 -0.02 -0.08 -0.04 6.97 6.88 2kvsA16 HIS 75 HE1 -0.05 -0.07 0.02 -0.04 7.75 7.61 2kvsA16 HIS 76 H 0.22 0.48 -0.29 -0.55 8.41 8.28 2kvsA16 HIS 76 HA 0.07 0.08 0.65 -0.75 4.63 4.67 2kvsA16 HIS 76 HB2 0.08 0.05 0.10 -0.04 3.26 3.45 2kvsA16 HIS 76 HB3 0.06 0.02 0.13 -0.04 3.20 3.37 2kvsA16 HIS 76 HD2 0.08 -0.01 0.02 -0.04 6.97 7.01 2kvsA16 HIS 76 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 2kvsA16 HIS 77 H 0.24 0.62 -0.00 -0.55 8.41 8.71 2kvsA16 HIS 77 HA 0.06 0.05 0.60 -0.75 4.63 4.59 2kvsA16 HIS 77 HB2 0.06 -0.03 0.12 -0.04 3.26 3.38 2kvsA16 HIS 77 HB3 0.06 0.04 0.16 -0.04 3.20 3.42 2kvsA16 HIS 77 HD2 0.04 -0.02 0.04 -0.04 6.97 6.98 2kvsA16 HIS 77 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.68 2kvsA16 HIS 78 H 0.20 0.59 -0.02 -0.55 8.41 8.63 2kvsA16 HIS 78 HA -0.03 0.06 0.63 -0.75 4.63 4.54 2kvsA16 HIS 78 HB2 0.05 -0.04 0.08 -0.04 3.26 3.31 2kvsA16 HIS 78 HB3 -0.03 0.05 0.03 -0.04 3.20 3.20 2kvsA16 HIS 78 HD2 -0.12 -0.07 -0.38 -0.04 6.97 6.35 2kvsA16 HIS 78 HE1 0.00 -0.04 0.00 -0.04 7.75 7.67 2kvsA16 HIS 79 H -0.01 0.18 -0.51 -0.55 8.41 7.52 2kvsA16 HIS 79 HA -0.23 0.09 0.42 -0.75 4.63 4.16 2kvsA16 HIS 79 HB2 -0.18 0.08 -0.17 -0.04 3.26 2.94 2kvsA16 HIS 79 HB3 -0.16 0.12 -0.00 -0.04 3.20 3.11 2kvsA16 HIS 79 HD2 -0.13 0.01 0.02 -0.04 6.97 6.82 2kvsA16 HIS 79 HE1 -0.08 -0.05 -0.03 -0.04 7.75 7.55 2kvsA16 HIS 80 H -0.09 0.61 0.30 -0.55 8.41 8.68 2kvsA16 HIS 80 HA -0.20 0.21 0.73 -0.75 4.63 4.61 2kvsA16 HIS 80 HB2 -0.52 0.01 -0.13 -0.04 3.26 2.58 2kvsA16 HIS 80 HB3 -0.13 0.01 0.08 -0.04 3.20 3.12 2kvsA16 HIS 80 HD2 -0.12 0.02 0.01 -0.04 6.97 6.84 2kvsA16 HIS 80 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69