============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 16 0.900 -48.846 2.182 8.359 -99.200 -91.000 TYR 19 0.840 -44.304 6.450 8.989 -99.200 -91.000 TYR 21 0.840 -40.537 2.456 5.901 -99.200 -91.000 HIS 35 0.900 -19.990 6.552 8.432 -99.200 -91.000 HIS 62 0.900 20.821 -0.437 15.404 -99.200 -91.000 HIS 63 0.900 30.113 -2.733 13.223 -99.200 -91.000 HIS 64 0.900 22.325 -6.967 11.014 -99.200 -91.000 HIS 65 0.900 27.726 -8.972 7.136 -99.200 -91.000 TYR 71 0.840 38.019 -15.900 25.523 -99.200 -91.000 HIS 74 0.900 46.133 -11.814 30.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kn7A2 MET 1 H -0.00 0.00 -0.06 -0.55 8.47 7.87 1kn7A2 MET 1 HA -0.00 -0.06 0.22 -0.75 4.52 3.92 1kn7A2 MET 1 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.16 1kn7A2 MET 1 HB3 -0.00 -0.02 0.11 -0.04 2.03 2.07 1kn7A2 MET 1 HG2 -0.00 0.02 -0.05 -0.04 2.63 2.55 1kn7A2 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1kn7A2 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1kn7A2 GLU 2 H -0.00 0.16 0.12 -0.55 8.60 8.33 1kn7A2 GLU 2 HA -0.00 0.20 0.99 -0.75 4.29 4.72 1kn7A2 GLU 2 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 1kn7A2 GLU 2 HB3 -0.00 0.18 0.01 -0.04 1.99 2.14 1kn7A2 GLU 2 HG2 -0.00 0.03 0.08 -0.04 2.34 2.41 1kn7A2 GLU 2 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.19 1kn7A2 VAL 3 H -0.00 0.09 0.12 -0.55 8.24 7.89 1kn7A2 VAL 3 HA -0.00 0.16 0.68 -0.75 4.13 4.21 1kn7A2 VAL 3 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 1kn7A2 VAL 3 HG13 -0.00 0.06 -0.05 -0.04 0.97 0.94 1kn7A2 VAL 3 HG23 -0.00 0.02 0.09 -0.04 0.95 1.02 1kn7A2 ALA 4 H -0.00 0.07 0.12 -0.55 8.40 8.04 1kn7A2 ALA 4 HA -0.00 0.06 0.41 -0.75 4.34 4.05 1kn7A2 ALA 4 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1kn7A2 MET 5 H -0.00 0.07 0.14 -0.55 8.47 8.13 1kn7A2 MET 5 HA -0.00 0.02 0.38 -0.75 4.52 4.16 1kn7A2 MET 5 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.24 1kn7A2 MET 5 HB3 -0.00 0.01 0.02 -0.04 2.03 2.01 1kn7A2 MET 5 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 1kn7A2 MET 5 HG3 -0.00 0.07 0.08 -0.04 2.56 2.66 1kn7A2 MET 5 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 1kn7A2 VAL 6 H -0.00 0.07 0.18 -0.55 8.24 7.93 1kn7A2 VAL 6 HA -0.01 0.16 0.71 -0.75 4.13 4.24 1kn7A2 VAL 6 HB -0.00 -0.01 -0.05 -0.04 2.12 2.01 1kn7A2 VAL 6 HG13 -0.01 0.00 0.05 -0.04 0.97 0.97 1kn7A2 VAL 6 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.95 1kn7A2 SER 7 H -0.01 0.12 0.09 -0.55 8.46 8.12 1kn7A2 SER 7 HA -0.01 0.07 0.44 -0.75 4.49 4.23 1kn7A2 SER 7 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 1kn7A2 SER 7 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 1kn7A2 ALA 8 H -0.01 0.16 0.23 -0.55 8.40 8.24 1kn7A2 ALA 8 HA -0.01 -0.04 0.40 -0.75 4.34 3.94 1kn7A2 ALA 8 HB3 -0.01 -0.00 0.17 -0.04 1.41 1.53 1kn7A2 GLU 9 H -0.01 0.12 0.29 -0.55 8.60 8.46 1kn7A2 GLU 9 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 1kn7A2 GLU 9 HB2 -0.01 -0.03 0.00 -0.04 2.09 2.01 1kn7A2 GLU 9 HB3 -0.01 0.13 -0.31 -0.04 1.99 1.76 1kn7A2 GLU 9 HG2 -0.01 0.02 -0.35 -0.04 2.34 1.96 1kn7A2 GLU 9 HG3 -0.01 -0.07 0.07 -0.04 2.34 2.29 1kn7A2 SER 10 H -0.01 0.18 0.14 -0.55 8.46 8.23 1kn7A2 SER 10 HA -0.02 0.23 0.90 -0.75 4.49 4.85 1kn7A2 SER 10 HB2 -0.02 0.06 -0.10 -0.04 3.95 3.85 1kn7A2 SER 10 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.87 1kn7A2 SER 11 H -0.02 0.34 0.18 -0.55 8.46 8.42 1kn7A2 SER 11 HA -0.01 0.12 0.64 -0.75 4.49 4.48 1kn7A2 SER 11 HB2 -0.01 0.02 -0.07 -0.04 3.95 3.85 1kn7A2 SER 11 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.88 1kn7A2 GLY 12 H -0.01 0.10 0.02 -0.55 8.43 8.00 1kn7A2 GLY 12 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 1kn7A2 GLY 12 HA3 -0.02 0.24 0.88 -0.51 4.01 4.60 1kn7A2 CYS 13 H 0.00 0.17 -0.02 -0.55 8.50 8.11 1kn7A2 CYS 13 HA 0.01 0.14 0.60 -0.75 4.58 4.58 1kn7A2 CYS 13 HB2 0.00 -0.02 -0.23 -0.04 2.97 2.68 1kn7A2 CYS 13 HB3 0.01 0.03 0.21 -0.04 2.97 3.18 1kn7A2 ASN 14 H 0.04 0.21 -0.04 -0.55 8.53 8.19 1kn7A2 ASN 14 HA 0.03 0.20 0.69 -0.75 4.76 4.93 1kn7A2 ASN 14 HB2 0.04 -0.04 0.05 -0.04 2.88 2.89 1kn7A2 ASN 14 HB3 0.06 0.09 0.10 -0.04 2.79 3.00 1kn7A2 ASN 14 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1kn7A2 ASN 14 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 1kn7A2 SER 15 H 0.04 0.00 -0.71 -0.55 8.46 7.25 1kn7A2 SER 15 HA 0.05 -0.05 0.27 -0.75 4.49 4.00 1kn7A2 SER 15 HB2 0.04 0.15 -0.02 -0.04 3.95 4.08 1kn7A2 SER 15 HB3 0.02 -0.02 0.05 -0.04 3.93 3.95 1kn7A2 HIS 16 H 0.12 0.08 -0.19 -0.55 8.41 7.88 1kn7A2 HIS 16 HA 0.05 0.09 0.42 -0.75 4.63 4.43 1kn7A2 HIS 16 HB2 0.06 0.26 -0.47 -0.04 3.26 3.07 1kn7A2 HIS 16 HB3 0.15 -0.07 -0.06 -0.04 3.20 3.17 1kn7A2 HIS 16 HD2 0.13 -0.13 -0.80 -0.04 6.97 6.13 1kn7A2 HIS 16 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.71 1kn7A2 MET 17 H 0.01 0.15 0.04 -0.55 8.47 8.13 1kn7A2 MET 17 HA 0.09 0.09 0.48 -0.75 4.52 4.42 1kn7A2 MET 17 HB2 0.01 -0.02 0.14 -0.04 2.15 2.25 1kn7A2 MET 17 HB3 0.03 0.04 -0.01 -0.04 2.03 2.05 1kn7A2 MET 17 HG2 0.03 -0.03 0.03 -0.04 2.63 2.61 1kn7A2 MET 17 HG3 0.02 0.02 0.02 -0.04 2.56 2.57 1kn7A2 MET 17 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1kn7A2 PRO 18 HA 0.11 0.12 0.50 -0.51 4.44 4.66 1kn7A2 PRO 18 HB2 0.05 -0.01 0.15 -0.04 2.28 2.43 1kn7A2 PRO 18 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1kn7A2 PRO 18 HG2 -0.16 0.06 0.10 -0.04 2.03 1.98 1kn7A2 PRO 18 HG3 -0.05 0.07 0.07 -0.04 2.03 2.09 1kn7A2 PRO 18 HD2 -0.15 0.01 0.02 -0.04 3.68 3.52 1kn7A2 PRO 18 HD3 -0.02 0.09 0.16 -0.04 3.65 3.83 1kn7A2 TYR 19 H 0.27 0.42 0.17 -0.55 8.29 8.60 1kn7A2 TYR 19 HA 0.14 0.13 0.59 -0.75 4.56 4.66 1kn7A2 TYR 19 HB2 0.07 0.21 0.13 -0.04 3.06 3.43 1kn7A2 TYR 19 HB3 0.06 -0.03 0.26 -0.04 2.98 3.23 1kn7A2 TYR 19 HD2 0.01 0.05 0.00 -0.04 7.15 7.17 1kn7A2 TYR 19 HE2 -0.11 0.00 -0.03 -0.04 6.85 6.67 1kn7A2 GLY 20 H 0.13 0.52 -0.22 -0.55 8.43 8.31 1kn7A2 GLY 20 HA2 0.07 0.11 0.34 -0.51 4.01 4.02 1kn7A2 GLY 20 HA3 0.05 0.09 0.25 -0.51 4.01 3.89 1kn7A2 TYR 21 H -0.10 0.08 -0.58 -0.55 8.29 7.14 1kn7A2 TYR 21 HA -0.13 0.10 0.39 -0.75 4.56 4.17 1kn7A2 TYR 21 HB2 -0.49 0.02 0.06 -0.04 3.06 2.61 1kn7A2 TYR 21 HB3 -0.72 0.04 -0.04 -0.04 2.98 2.22 1kn7A2 TYR 21 HD2 -0.15 0.00 -0.14 -0.04 7.15 6.81 1kn7A2 TYR 21 HE2 -0.06 0.01 -0.00 -0.04 6.85 6.76 1kn7A2 ALA 22 H 0.12 0.39 -0.43 -0.55 8.40 7.92 1kn7A2 ALA 22 HA 0.13 0.12 0.66 -0.75 4.34 4.50 1kn7A2 ALA 22 HB3 0.22 0.05 0.13 -0.04 1.41 1.77 1kn7A2 ALA 23 H -0.03 0.36 -0.75 -0.55 8.40 7.43 1kn7A2 ALA 23 HA 0.01 0.15 0.69 -0.75 4.34 4.43 1kn7A2 ALA 23 HB3 -0.02 0.02 0.11 -0.04 1.41 1.49 1kn7A2 GLN 24 H -0.04 0.24 -0.17 -0.55 8.47 7.96 1kn7A2 GLN 24 HA -0.03 0.16 0.61 -0.75 4.36 4.34 1kn7A2 GLN 24 HB2 -0.05 0.08 0.07 -0.04 2.15 2.21 1kn7A2 GLN 24 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.07 1kn7A2 GLN 24 HG2 -0.12 -0.05 -0.03 -0.04 2.40 2.15 1kn7A2 GLN 24 HG3 -0.20 0.09 0.07 -0.04 2.39 2.32 1kn7A2 GLN 24 HE21 -0.13 0.02 -0.00 -0.04 6.97 6.81 1kn7A2 GLN 24 HE22 -0.08 0.02 0.00 -0.04 7.69 7.59 1kn7A2 ALA 25 H 0.01 0.27 -0.61 -0.55 8.40 7.52 1kn7A2 ALA 25 HA 0.02 0.07 0.36 -0.75 4.34 4.04 1kn7A2 ALA 25 HB3 0.03 0.09 0.04 -0.04 1.41 1.53 1kn7A2 ARG 26 H 0.00 0.26 -0.55 -0.55 8.46 7.62 1kn7A2 ARG 26 HA 0.01 0.12 0.45 -0.75 4.34 4.16 1kn7A2 ARG 26 HB2 0.00 0.12 0.10 -0.04 1.90 2.08 1kn7A2 ARG 26 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 1kn7A2 ARG 26 HG2 0.00 -0.03 0.08 -0.04 1.67 1.68 1kn7A2 ARG 26 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1kn7A2 ARG 26 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1kn7A2 ARG 26 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.20 1kn7A2 ALA 27 H -0.00 0.37 -0.22 -0.55 8.40 8.01 1kn7A2 ALA 27 HA 0.00 0.08 0.49 -0.75 4.34 4.15 1kn7A2 ALA 27 HB3 -0.01 0.05 0.11 -0.04 1.41 1.53 1kn7A2 ARG 28 H 0.01 0.28 -0.34 -0.55 8.46 7.86 1kn7A2 ARG 28 HA 0.03 0.05 0.37 -0.75 4.34 4.03 1kn7A2 ARG 28 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1kn7A2 ARG 28 HB3 0.02 0.11 -0.01 -0.04 1.80 1.88 1kn7A2 ARG 28 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 1kn7A2 ARG 28 HG3 0.03 -0.02 0.06 -0.04 1.67 1.70 1kn7A2 ARG 28 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 1kn7A2 ARG 28 HD3 0.03 -0.02 0.01 -0.04 3.22 3.19 1kn7A2 GLU 29 H 0.01 0.27 -0.47 -0.55 8.60 7.87 1kn7A2 GLU 29 HA 0.01 0.12 0.57 -0.75 4.29 4.24 1kn7A2 GLU 29 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1kn7A2 GLU 29 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 1kn7A2 GLU 29 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1kn7A2 GLU 29 HG3 0.01 -0.01 0.13 -0.04 2.34 2.43 1kn7A2 ARG 30 H 0.01 0.21 -0.27 -0.55 8.46 7.85 1kn7A2 ARG 30 HA 0.01 0.15 0.72 -0.75 4.34 4.47 1kn7A2 ARG 30 HB2 0.01 0.02 0.20 -0.04 1.90 2.09 1kn7A2 ARG 30 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 1kn7A2 ARG 30 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1kn7A2 ARG 30 HG3 0.00 0.04 -0.00 -0.04 1.67 1.67 1kn7A2 ARG 30 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1kn7A2 ARG 30 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1kn7A2 GLU 31 H 0.03 0.70 0.02 -0.55 8.60 8.81 1kn7A2 GLU 31 HA 0.03 0.04 0.44 -0.75 4.29 4.05 1kn7A2 GLU 31 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 1kn7A2 GLU 31 HB3 0.08 -0.01 -0.03 -0.04 1.99 1.99 1kn7A2 GLU 31 HG2 0.01 -0.02 0.01 -0.04 2.34 2.31 1kn7A2 GLU 31 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 1kn7A2 ARG 32 H 0.05 0.23 -0.61 -0.55 8.46 7.57 1kn7A2 ARG 32 HA 0.09 0.06 0.33 -0.75 4.34 4.07 1kn7A2 ARG 32 HB2 0.02 0.09 0.10 -0.04 1.90 2.06 1kn7A2 ARG 32 HB3 0.02 0.13 -0.01 -0.04 1.80 1.90 1kn7A2 ARG 32 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.53 1kn7A2 ARG 32 HG3 -0.03 -0.03 0.10 -0.04 1.67 1.67 1kn7A2 ARG 32 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 1kn7A2 ARG 32 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 1kn7A2 LEU 33 H 0.04 0.37 -0.47 -0.55 8.37 7.76 1kn7A2 LEU 33 HA 0.04 0.14 0.70 -0.75 4.35 4.48 1kn7A2 LEU 33 HB2 0.02 0.06 0.11 -0.04 1.64 1.79 1kn7A2 LEU 33 HB3 0.02 0.02 0.02 -0.04 1.64 1.67 1kn7A2 LEU 33 HG 0.02 -0.02 0.11 -0.04 1.64 1.71 1kn7A2 LEU 33 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1kn7A2 LEU 33 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1kn7A2 ALA 34 H 0.06 0.28 -0.43 -0.55 8.40 7.76 1kn7A2 ALA 34 HA 0.00 0.08 0.58 -0.75 4.34 4.24 1kn7A2 ALA 34 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1kn7A2 HIS 35 H 0.14 0.20 -0.78 -0.55 8.41 7.42 1kn7A2 HIS 35 HA 0.00 0.14 0.66 -0.75 4.63 4.68 1kn7A2 HIS 35 HB2 0.00 0.27 0.07 -0.04 3.26 3.56 1kn7A2 HIS 35 HB3 0.00 -0.03 0.04 -0.04 3.20 3.16 1kn7A2 HIS 35 HD2 0.00 0.15 -0.12 -0.04 6.97 6.96 1kn7A2 HIS 35 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1kn7A2 SER 36 H 0.06 0.31 -0.27 -0.55 8.46 8.01 1kn7A2 SER 36 HA 0.04 0.14 0.71 -0.75 4.49 4.63 1kn7A2 SER 36 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 1kn7A2 SER 36 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 1kn7A2 ARG 37 H 0.00 0.09 -0.35 -0.55 8.46 7.66 1kn7A2 ARG 37 HA -0.00 0.21 0.59 -0.75 4.34 4.39 1kn7A2 ARG 37 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1kn7A2 ARG 37 HB3 -0.02 0.04 0.03 -0.04 1.80 1.81 1kn7A2 ARG 37 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 1kn7A2 ARG 37 HG3 -0.01 0.05 0.08 -0.04 1.67 1.76 1kn7A2 ARG 37 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1kn7A2 ARG 37 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1kn7A2 ALA 38 H -0.01 0.06 -0.85 -0.55 8.40 7.05 1kn7A2 ALA 38 HA -0.03 0.12 0.66 -0.75 4.34 4.33 1kn7A2 ALA 38 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 1kn7A2 ALA 39 H 0.01 0.15 -0.01 -0.55 8.40 8.00 1kn7A2 ALA 39 HA 0.00 0.09 0.67 -0.75 4.34 4.35 1kn7A2 ALA 39 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1kn7A2 ALA 40 H 0.00 -0.01 0.13 -0.55 8.40 7.98 1kn7A2 ALA 40 HA 0.00 0.28 0.64 -0.75 4.34 4.50 1kn7A2 ALA 40 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1kn7A2 ALA 41 H 0.00 -0.02 0.11 -0.55 8.40 7.96 1kn7A2 ALA 41 HA 0.00 -0.07 0.32 -0.75 4.34 3.84 1kn7A2 ALA 41 HB3 0.01 0.11 -0.07 -0.04 1.41 1.42 1kn7A2 ALA 42 H 0.00 -0.05 0.06 -0.55 8.40 7.87 1kn7A2 ALA 42 HA 0.00 0.37 0.98 -0.75 4.34 4.94 1kn7A2 ALA 42 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 1kn7A2 ALA 43 H 0.00 0.13 0.16 -0.55 8.40 8.15 1kn7A2 ALA 43 HA 0.00 0.12 0.36 -0.75 4.34 4.06 1kn7A2 ALA 43 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1kn7A2 VAL 44 H 0.00 -0.20 -0.76 -0.55 8.24 6.73 1kn7A2 VAL 44 HA 0.00 0.14 0.65 -0.75 4.13 4.17 1kn7A2 VAL 44 HB 0.00 -0.19 -0.05 -0.04 2.12 1.84 1kn7A2 VAL 44 HG13 0.00 0.05 -0.27 -0.04 0.97 0.71 1kn7A2 VAL 44 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 1kn7A2 ALA 45 H 0.00 -0.19 -0.44 -0.55 8.40 7.23 1kn7A2 ALA 45 HA 0.00 0.04 0.27 -0.75 4.34 3.90 1kn7A2 ALA 45 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 1kn7A2 ALA 46 H 0.00 0.14 -0.23 -0.55 8.40 7.77 1kn7A2 ALA 46 HA 0.00 0.00 0.36 -0.75 4.34 3.95 1kn7A2 ALA 46 HB3 0.00 -0.04 0.02 -0.04 1.41 1.35 1kn7A2 ALA 47 H 0.00 -0.01 -0.21 -0.55 8.40 7.63 1kn7A2 ALA 47 HA 0.00 -0.05 0.30 -0.75 4.34 3.84 1kn7A2 ALA 47 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 1kn7A2 THR 48 H 0.00 -0.04 0.13 -0.55 8.28 7.82 1kn7A2 THR 48 HA 0.00 -0.13 0.45 -0.75 4.39 3.95 1kn7A2 THR 48 HB 0.00 0.40 -0.21 -0.04 4.32 4.47 1kn7A2 THR 48 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 1kn7A2 ALA 49 H 0.00 -0.03 0.11 -0.55 8.40 7.94 1kn7A2 ALA 49 HA 0.00 0.17 0.29 -0.75 4.34 4.05 1kn7A2 ALA 49 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1kn7A2 ALA 50 H 0.00 0.10 0.08 -0.55 8.40 8.04 1kn7A2 ALA 50 HA 0.00 0.25 0.61 -0.75 4.34 4.45 1kn7A2 ALA 50 HB3 0.00 0.00 0.15 -0.04 1.41 1.52 1kn7A2 VAL 51 H 0.00 0.45 -0.72 -0.55 8.24 7.42 1kn7A2 VAL 51 HA 0.00 0.03 0.21 -0.75 4.13 3.61 1kn7A2 VAL 51 HB 0.00 0.02 -0.03 -0.04 2.12 2.07 1kn7A2 VAL 51 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 1kn7A2 VAL 51 HG23 0.00 -0.01 0.04 -0.04 0.95 0.93 1kn7A2 GLU 52 H 0.00 0.02 -0.28 -0.55 8.60 7.80 1kn7A2 GLU 52 HA 0.00 0.23 0.89 -0.75 4.29 4.66 1kn7A2 GLU 52 HB2 0.00 0.07 -0.15 -0.04 2.09 1.97 1kn7A2 GLU 52 HB3 0.00 -0.01 -0.12 -0.04 1.99 1.82 1kn7A2 GLU 52 HG2 0.00 -0.16 -0.01 -0.04 2.34 2.13 1kn7A2 GLU 52 HG3 0.00 0.05 0.06 -0.04 2.34 2.42 1kn7A2 GLY 53 H 0.00 0.09 0.08 -0.55 8.43 8.06 1kn7A2 GLY 53 HA2 0.00 0.10 0.31 -0.51 4.01 3.91 1kn7A2 GLY 53 HA3 0.00 -0.05 0.32 -0.51 4.01 3.77 1kn7A2 THR 54 H 0.00 0.01 0.02 -0.55 8.28 7.76 1kn7A2 THR 54 HA -0.00 -0.07 0.37 -0.75 4.39 3.94 1kn7A2 THR 54 HB 0.00 0.12 -0.29 -0.04 4.32 4.11 1kn7A2 THR 54 HG23 0.00 0.02 -0.02 -0.04 1.22 1.17 1kn7A2 GLY 55 H -0.00 -0.03 0.01 -0.55 8.43 7.86 1kn7A2 GLY 55 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 1kn7A2 GLY 55 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.75 1kn7A2 GLY 56 H -0.00 0.05 0.16 -0.55 8.43 8.09 1kn7A2 GLY 56 HA2 -0.00 0.14 0.59 -0.51 4.01 4.22 1kn7A2 GLY 56 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.84 1kn7A2 SER 57 H -0.00 0.32 0.28 -0.55 8.46 8.51 1kn7A2 SER 57 HA -0.01 0.11 0.76 -0.75 4.49 4.60 1kn7A2 SER 57 HB2 -0.01 0.09 -0.06 -0.04 3.95 3.93 1kn7A2 SER 57 HB3 -0.01 -0.10 0.03 -0.04 3.93 3.81 1kn7A2 GLY 58 H -0.01 0.04 0.06 -0.55 8.43 7.97 1kn7A2 GLY 58 HA2 -0.01 0.19 0.71 -0.51 4.01 4.39 1kn7A2 GLY 58 HA3 -0.01 -0.10 0.42 -0.51 4.01 3.81 1kn7A2 GLY 59 H -0.02 0.01 0.12 -0.55 8.43 8.00 1kn7A2 GLY 59 HA2 -0.04 0.00 0.36 -0.51 4.01 3.81 1kn7A2 GLY 59 HA3 -0.05 0.06 0.33 -0.51 4.01 3.85 1kn7A2 GLY 60 H -0.09 0.18 0.01 -0.55 8.43 7.98 1kn7A2 GLY 60 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 1kn7A2 GLY 60 HA3 -0.02 0.08 0.48 -0.51 4.01 4.04 1kn7A2 PRO 61 HA 0.09 0.10 0.54 -0.51 4.44 4.65 1kn7A2 PRO 61 HB2 0.00 0.16 0.04 -0.04 2.28 2.44 1kn7A2 PRO 61 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1kn7A2 PRO 61 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.01 1kn7A2 PRO 61 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1kn7A2 PRO 61 HD2 -0.03 0.02 0.04 -0.04 3.68 3.67 1kn7A2 PRO 61 HD3 -0.01 0.16 0.07 -0.04 3.65 3.83 1kn7A2 HIS 62 H 0.11 0.12 0.14 -0.55 8.41 8.23 1kn7A2 HIS 62 HA 0.02 0.23 0.92 -0.75 4.63 5.05 1kn7A2 HIS 62 HB2 -0.03 -0.02 0.04 -0.04 3.26 3.20 1kn7A2 HIS 62 HB3 0.04 -0.08 0.15 -0.04 3.20 3.27 1kn7A2 HIS 62 HD2 0.01 -0.03 0.01 -0.04 6.97 6.92 1kn7A2 HIS 62 HE1 -0.02 0.06 -0.00 -0.04 7.75 7.74 1kn7A2 HIS 63 H 0.25 0.10 0.13 -0.55 8.41 8.35 1kn7A2 HIS 63 HA 0.07 0.03 0.37 -0.75 4.63 4.35 1kn7A2 HIS 63 HB2 0.07 -0.07 0.18 -0.04 3.26 3.41 1kn7A2 HIS 63 HB3 0.10 -0.03 0.13 -0.04 3.20 3.36 1kn7A2 HIS 63 HD2 0.03 -0.05 0.04 -0.04 6.97 6.95 1kn7A2 HIS 63 HE1 0.04 -0.04 -0.01 -0.04 7.75 7.70 1kn7A2 HIS 64 H 0.29 -0.08 -0.12 -0.55 8.41 7.95 1kn7A2 HIS 64 HA 0.09 -0.07 0.29 -0.75 4.63 4.19 1kn7A2 HIS 64 HB2 0.06 0.15 -0.40 -0.04 3.26 3.03 1kn7A2 HIS 64 HB3 0.03 0.08 0.08 -0.04 3.20 3.35 1kn7A2 HIS 64 HD2 0.05 0.00 0.04 -0.04 6.97 7.01 1kn7A2 HIS 64 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 1kn7A2 HIS 65 H -0.18 -0.02 0.10 -0.55 8.41 7.77 1kn7A2 HIS 65 HA -0.13 -0.10 0.42 -0.75 4.63 4.07 1kn7A2 HIS 65 HB2 -0.06 0.14 -0.40 -0.04 3.26 2.90 1kn7A2 HIS 65 HB3 -0.06 0.15 0.07 -0.04 3.20 3.32 1kn7A2 HIS 65 HD2 -0.15 -0.05 0.07 -0.04 6.97 6.79 1kn7A2 HIS 65 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 1kn7A2 GLN 66 H -0.17 0.01 0.12 -0.55 8.47 7.88 1kn7A2 GLN 66 HA 0.02 0.07 0.35 -0.75 4.36 4.05 1kn7A2 GLN 66 HB2 -0.08 -0.04 0.12 -0.04 2.15 2.11 1kn7A2 GLN 66 HB3 -0.06 0.01 0.00 -0.04 2.02 1.93 1kn7A2 GLN 66 HG2 -0.00 0.11 0.08 -0.04 2.40 2.55 1kn7A2 GLN 66 HG3 0.00 0.01 0.14 -0.04 2.39 2.50 1kn7A2 GLN 66 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 1kn7A2 GLN 66 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1kn7A2 THR 67 H 0.03 0.24 0.18 -0.55 8.28 8.19 1kn7A2 THR 67 HA 0.06 0.08 0.51 -0.75 4.39 4.29 1kn7A2 THR 67 HB 0.09 0.02 -0.06 -0.04 4.32 4.33 1kn7A2 THR 67 HG23 0.15 -0.01 0.10 -0.04 1.22 1.42 1kn7A2 ARG 68 H 0.05 0.12 0.13 -0.55 8.46 8.20 1kn7A2 ARG 68 HA 0.03 0.03 0.37 -0.75 4.34 4.01 1kn7A2 ARG 68 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 1kn7A2 ARG 68 HB3 0.03 0.01 -0.04 -0.04 1.80 1.76 1kn7A2 ARG 68 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 1kn7A2 ARG 68 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 1kn7A2 ARG 68 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.10 1kn7A2 ARG 68 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 1kn7A2 GLY 69 H 0.03 0.12 0.04 -0.55 8.43 8.07 1kn7A2 GLY 69 HA2 0.04 0.12 0.59 -0.51 4.01 4.25 1kn7A2 GLY 69 HA3 0.04 0.07 0.33 -0.51 4.01 3.94 1kn7A2 ALA 70 H 0.05 0.17 0.02 -0.55 8.40 8.10 1kn7A2 ALA 70 HA 0.07 0.12 0.77 -0.75 4.34 4.54 1kn7A2 ALA 70 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 1kn7A2 TYR 71 H 0.19 0.16 0.16 -0.55 8.29 8.25 1kn7A2 TYR 71 HA 0.01 0.04 0.44 -0.75 4.56 4.30 1kn7A2 TYR 71 HB2 0.01 0.03 0.14 -0.04 3.06 3.19 1kn7A2 TYR 71 HB3 0.01 -0.01 0.04 -0.04 2.98 2.98 1kn7A2 TYR 71 HD2 0.00 -0.02 -0.08 -0.04 7.15 7.02 1kn7A2 TYR 71 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1kn7A2 SER 72 H -0.28 0.14 0.18 -0.55 8.46 7.96 1kn7A2 SER 72 HA -0.02 0.10 0.64 -0.75 4.49 4.46 1kn7A2 SER 72 HB2 -0.04 0.06 0.10 -0.04 3.95 4.02 1kn7A2 SER 72 HB3 -0.11 -0.00 0.19 -0.04 3.93 3.97 1kn7A2 SER 73 H 0.01 0.21 0.03 -0.55 8.46 8.17 1kn7A2 SER 73 HA -0.13 0.19 0.84 -0.75 4.49 4.64 1kn7A2 SER 73 HB2 0.05 0.02 -0.01 -0.04 3.95 3.97 1kn7A2 SER 73 HB3 0.01 -0.00 0.08 -0.04 3.93 3.97 1kn7A2 HIS 74 H -0.19 0.16 0.00 -0.55 8.41 7.84 1kn7A2 HIS 74 HA -0.01 0.13 0.74 -0.75 4.63 4.73 1kn7A2 HIS 74 HB2 -0.01 -0.00 0.04 -0.04 3.26 3.24 1kn7A2 HIS 74 HB3 -0.02 0.00 0.03 -0.04 3.20 3.17 1kn7A2 HIS 74 HD2 -0.02 0.01 -0.12 -0.04 6.97 6.80 1kn7A2 HIS 74 HE1 -0.05 0.03 -0.01 -0.04 7.75 7.67 1kn7A2 ASP 75 H 0.06 0.09 0.07 -0.55 8.40 8.08 1kn7A2 ASP 75 HA -0.01 0.12 0.23 -0.75 4.63 4.22 1kn7A2 ASP 75 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.69 1kn7A2 ASP 75 HB3 -0.06 0.18 0.00 -0.04 2.70 2.78