============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 31 1.000 0.956 1.967 5.283 -99.200 -91.000 HIS 35 0.900 -11.282 15.637 2.224 -99.200 -91.000 TRP 40 1.040 -17.298 9.015 14.321 -99.200 -91.000 TRP6 40 1.020 -15.142 9.063 15.265 -99.200 -91.000 TYR 45 0.840 -17.430 2.135 3.555 -99.200 -91.000 TRP 56 1.040 -5.851 -13.447 7.081 -99.200 -91.000 TRP6 56 1.020 -6.494 -11.332 7.889 -99.200 -91.000 TRP 63 1.040 -10.656 -13.761 -1.847 -99.200 -91.000 TRP6 63 1.020 -8.899 -12.329 -1.192 -99.200 -91.000 TYR 72 0.840 -4.567 -13.664 12.098 -99.200 -91.000 PHE 80 1.000 1.777 14.063 5.140 -99.200 -91.000 PHE 83 1.000 -7.049 12.513 1.490 -99.200 -91.000 PHE 94 1.000 2.339 15.821 -0.124 -99.200 -91.000 HIS 95 0.900 -1.008 22.868 -0.625 -99.200 -91.000 PHE 106 1.000 -11.641 12.342 11.727 -99.200 -91.000 TYR 107 0.840 -3.562 7.678 14.061 -99.200 -91.000 PHE 114 1.000 -9.411 0.692 13.244 -99.200 -91.000 TYR 118 0.840 -10.035 -7.587 17.177 -99.200 -91.000 PHE 128 1.000 -1.148 12.750 13.311 -99.200 -91.000 TYR 131 0.840 12.183 8.228 8.935 -99.200 -91.000 TYR 145 0.840 -7.326 4.103 -2.624 -99.200 -91.000 HIS 149 0.900 -14.191 12.714 1.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knfB1 MET 1 HA 0.37 0.17 0.34 -0.75 4.52 4.65 3knfB1 ARG 2 H 0.17 0.42 0.32 -0.55 8.46 8.81 3knfB1 ARG 2 HA -0.17 0.35 1.14 -0.75 4.34 4.90 3knfB1 ARG 2 HB2 -0.18 -0.08 0.09 -0.04 1.90 1.69 3knfB1 ARG 2 HB3 -0.21 0.04 0.12 -0.04 1.80 1.71 3knfB1 ARG 2 HG2 -0.09 0.02 -0.22 -0.04 1.67 1.34 3knfB1 ARG 2 HG3 -0.63 -0.04 -0.17 -0.04 1.67 0.79 3knfB1 ARG 2 HD2 -0.59 0.16 -0.04 -0.04 3.22 2.71 3knfB1 ARG 2 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.10 3knfB1 VAL 3 H -0.28 0.51 0.32 -0.55 8.24 8.24 3knfB1 VAL 3 HA 0.07 0.40 0.93 -0.75 4.13 4.77 3knfB1 VAL 3 HB 0.07 -0.02 -0.22 -0.04 2.12 1.91 3knfB1 VAL 3 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 3knfB1 VAL 3 HG23 0.12 -0.01 -0.36 -0.04 0.95 0.66 3knfB1 VAL 4 H 0.15 0.31 0.29 -0.55 8.24 8.44 3knfB1 VAL 4 HA 0.15 0.19 0.87 -0.75 4.13 4.60 3knfB1 VAL 4 HB 0.08 -0.08 0.23 -0.04 2.12 2.31 3knfB1 VAL 4 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.75 3knfB1 VAL 4 HG23 0.08 0.00 0.03 -0.04 0.95 1.02 3knfB1 ILE 5 H 0.08 0.71 0.44 -0.55 8.25 8.94 3knfB1 ILE 5 HA 0.14 0.25 1.14 -0.75 4.18 4.95 3knfB1 ILE 5 HB 0.04 -0.09 0.12 -0.04 1.89 1.93 3knfB1 ILE 5 HG12 0.09 -0.05 -0.20 -0.04 1.49 1.29 3knfB1 ILE 5 HG13 0.06 0.13 -0.31 -0.04 1.21 1.05 3knfB1 ILE 5 HG23 0.07 -0.00 -0.11 -0.04 0.93 0.85 3knfB1 ILE 5 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 3knfB1 GLN 6 H 0.13 0.31 0.27 -0.55 8.47 8.62 3knfB1 GLN 6 HA 0.04 0.46 1.21 -0.75 4.36 5.32 3knfB1 GLN 6 HB2 0.15 -0.02 0.05 -0.04 2.15 2.29 3knfB1 GLN 6 HB3 0.07 0.02 -0.06 -0.04 2.02 2.01 3knfB1 GLN 6 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.31 3knfB1 GLN 6 HG3 0.05 -0.01 -0.57 -0.04 2.39 1.81 3knfB1 GLN 6 HE21 -0.14 -0.01 -0.07 -0.04 6.97 6.71 3knfB1 GLN 6 HE22 -0.07 0.00 -0.08 -0.04 7.69 7.51 3knfB1 ARG 7 H -0.01 0.43 0.32 -0.55 8.46 8.64 3knfB1 ARG 7 HA 0.02 0.15 0.65 -0.75 4.34 4.40 3knfB1 ARG 7 HB2 -0.23 0.01 0.21 -0.04 1.90 1.85 3knfB1 ARG 7 HB3 -0.09 0.02 0.21 -0.04 1.80 1.90 3knfB1 ARG 7 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.64 3knfB1 ARG 7 HG3 -0.62 -0.00 0.11 -0.04 1.67 1.12 3knfB1 ARG 7 HD2 -1.29 -0.06 0.05 -0.04 3.22 1.87 3knfB1 ARG 7 HD3 -0.92 0.05 0.09 -0.04 3.22 2.40 3knfB1 VAL 8 H 0.23 0.69 0.44 -0.55 8.24 9.05 3knfB1 VAL 8 HA 0.09 0.17 0.95 -0.75 4.13 4.59 3knfB1 VAL 8 HB 0.07 -0.01 -0.13 -0.04 2.12 2.02 3knfB1 VAL 8 HG13 0.09 0.07 -0.42 -0.04 0.97 0.67 3knfB1 VAL 8 HG23 0.12 0.01 -0.49 -0.04 0.95 0.54 3knfB1 LYS 9 H 0.06 0.65 0.22 -0.55 8.42 8.79 3knfB1 LYS 9 HA 0.06 0.14 0.83 -0.75 4.32 4.59 3knfB1 LYS 9 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 3knfB1 LYS 9 HB3 0.02 0.04 0.12 -0.04 1.79 1.93 3knfB1 LYS 9 HG2 0.11 0.03 -0.05 -0.04 1.46 1.51 3knfB1 LYS 9 HG3 0.08 -0.02 -0.11 -0.04 1.46 1.37 3knfB1 LYS 9 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 3knfB1 LYS 9 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 3knfB1 LYS 9 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 3knfB1 LYS 9 HE3 0.03 0.03 0.04 -0.04 2.99 3.04 3knfB1 GLY 10 H 0.04 0.13 -0.07 -0.55 8.43 7.99 3knfB1 GLY 10 HA2 -0.00 -0.03 -0.07 -0.51 4.01 3.40 3knfB1 GLY 10 HA3 -0.00 0.20 0.40 -0.51 4.01 4.10 3knfB1 ALA 11 H 0.00 0.53 0.14 -0.55 8.40 8.52 3knfB1 ALA 11 HA 0.02 0.30 0.74 -0.75 4.34 4.64 3knfB1 ALA 11 HB3 0.01 -0.02 -0.11 -0.04 1.41 1.25 3knfB1 ILE 12 H 0.01 0.61 0.23 -0.55 8.25 8.55 3knfB1 ILE 12 HA -0.01 0.27 1.05 -0.75 4.18 4.74 3knfB1 ILE 12 HB 0.00 -0.07 0.21 -0.04 1.89 1.98 3knfB1 ILE 12 HG12 -0.00 -0.00 -0.01 -0.04 1.49 1.44 3knfB1 ILE 12 HG13 -0.01 0.12 0.11 -0.04 1.21 1.40 3knfB1 ILE 12 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 3knfB1 ILE 12 HD13 -0.00 -0.07 -0.39 -0.04 0.88 0.38 3knfB1 LEU 13 H -0.02 0.34 0.07 -0.55 8.37 8.21 3knfB1 LEU 13 HA -0.03 0.07 0.61 -0.75 4.35 4.25 3knfB1 LEU 13 HB2 -0.04 -0.04 -0.08 -0.04 1.64 1.44 3knfB1 LEU 13 HB3 -0.03 0.03 0.05 -0.04 1.64 1.65 3knfB1 LEU 13 HG -0.06 -0.07 -0.09 -0.04 1.64 1.38 3knfB1 LEU 13 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.70 3knfB1 LEU 13 HD23 -0.03 0.04 -0.37 -0.04 0.89 0.49 3knfB1 SER 14 H -0.05 0.13 0.16 -0.55 8.46 8.15 3knfB1 SER 14 HA -0.01 0.25 1.07 -0.75 4.49 5.04 3knfB1 SER 14 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.88 3knfB1 SER 14 HB3 0.01 -0.04 -0.14 -0.04 3.93 3.71 3knfB1 VAL 15 H 0.01 0.47 0.28 -0.55 8.24 8.45 3knfB1 VAL 15 HA -0.00 0.23 0.77 -0.75 4.13 4.37 3knfB1 VAL 15 HB 0.04 0.05 0.11 -0.04 2.12 2.28 3knfB1 VAL 15 HG13 0.02 0.04 0.03 -0.04 0.97 1.01 3knfB1 VAL 15 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 3knfB1 ARG 16 H 0.08 0.14 0.10 -0.55 8.46 8.22 3knfB1 ARG 16 HA 0.07 0.36 0.73 -0.75 4.34 4.75 3knfB1 ARG 16 HB2 0.10 -0.04 0.13 -0.04 1.90 2.05 3knfB1 ARG 16 HB3 0.06 0.04 0.13 -0.04 1.80 1.99 3knfB1 ARG 16 HG2 0.08 0.09 -0.04 -0.04 1.67 1.76 3knfB1 ARG 16 HG3 0.17 -0.05 -0.24 -0.04 1.67 1.51 3knfB1 ARG 16 HD2 0.16 -0.03 -0.01 -0.04 3.22 3.31 3knfB1 ARG 16 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 3knfB1 GLU 26 HA 0.02 -0.05 0.30 -0.75 4.29 3.81 3knfB1 GLU 26 HB2 0.02 -0.01 0.08 -0.04 2.09 2.15 3knfB1 GLU 26 HB3 0.03 -0.04 0.06 -0.04 1.99 2.00 3knfB1 GLU 26 HG2 0.04 -0.02 -0.14 -0.04 2.34 2.19 3knfB1 GLU 26 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 3knfB1 LEU 27 H 0.03 0.12 0.07 -0.55 8.37 8.05 3knfB1 LEU 27 HA 0.05 0.25 0.49 -0.75 4.35 4.38 3knfB1 LEU 27 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.60 3knfB1 LEU 27 HB3 0.03 -0.05 -0.10 -0.04 1.64 1.48 3knfB1 LEU 27 HG 0.07 -0.03 -0.12 -0.04 1.64 1.52 3knfB1 LEU 27 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 3knfB1 LEU 27 HD23 0.14 0.01 -0.36 -0.04 0.89 0.64 3knfB1 GLU 28 H 0.03 0.52 0.21 -0.55 8.60 8.81 3knfB1 GLU 28 HA 0.01 0.13 0.91 -0.75 4.29 4.59 3knfB1 GLU 28 HB2 0.02 0.04 -0.20 -0.04 2.09 1.91 3knfB1 GLU 28 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3knfB1 GLU 28 HG2 0.01 0.14 -0.24 -0.04 2.34 2.21 3knfB1 GLU 28 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 3knfB1 ILE 29 H 0.01 0.14 0.11 -0.55 8.25 7.96 3knfB1 ILE 29 HA -0.00 0.08 0.47 -0.75 4.18 3.98 3knfB1 ILE 29 HB 0.00 -0.01 0.13 -0.04 1.89 1.97 3knfB1 ILE 29 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.45 3knfB1 ILE 29 HG13 -0.00 0.02 -0.08 -0.04 1.21 1.11 3knfB1 ILE 29 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.77 3knfB1 ILE 29 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 3knfB1 ILE 30 H -0.01 0.45 0.47 -0.55 8.25 8.62 3knfB1 ILE 30 HA 0.00 0.23 1.03 -0.75 4.18 4.69 3knfB1 ILE 30 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 3knfB1 ILE 30 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.37 3knfB1 ILE 30 HG13 0.00 0.04 -0.33 -0.04 1.21 0.88 3knfB1 ILE 30 HG23 0.01 0.06 -0.18 -0.04 0.93 0.77 3knfB1 ILE 30 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 3knfB1 SER 31 H -0.01 0.28 0.32 -0.55 8.46 8.51 3knfB1 SER 31 HA -0.01 0.17 0.76 -0.75 4.49 4.65 3knfB1 SER 31 HB2 -0.01 0.09 -0.21 -0.04 3.95 3.78 3knfB1 SER 31 HB3 -0.02 -0.17 -0.03 -0.04 3.93 3.68 3knfB1 GLU 32 H -0.02 0.23 0.09 -0.55 8.60 8.35 3knfB1 GLU 32 HA -0.02 0.17 0.76 -0.75 4.29 4.45 3knfB1 GLU 32 HB2 -0.01 0.03 -0.34 -0.04 2.09 1.73 3knfB1 GLU 32 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 3knfB1 GLU 32 HG2 -0.02 0.13 -0.06 -0.04 2.34 2.35 3knfB1 GLU 32 HG3 -0.01 0.05 0.23 -0.04 2.34 2.57 3knfB1 ILE 33 H -0.02 0.19 0.24 -0.55 8.25 8.12 3knfB1 ILE 33 HA -0.03 0.30 1.01 -0.75 4.18 4.70 3knfB1 ILE 33 HB -0.01 0.03 0.03 -0.04 1.89 1.89 3knfB1 ILE 33 HG12 -0.01 -0.03 -0.00 -0.04 1.49 1.41 3knfB1 ILE 33 HG13 0.01 -0.13 -0.31 -0.04 1.21 0.74 3knfB1 ILE 33 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.66 3knfB1 ILE 33 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.63 3knfB1 LYS 34 H -0.06 0.18 0.10 -0.55 8.42 8.08 3knfB1 LYS 34 HA -0.04 0.13 0.85 -0.75 4.32 4.51 3knfB1 LYS 34 HB2 -0.12 0.00 0.09 -0.04 1.87 1.81 3knfB1 LYS 34 HB3 -0.12 0.06 0.52 -0.04 1.79 2.20 3knfB1 LYS 34 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.27 3knfB1 LYS 34 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.41 3knfB1 LYS 34 HD2 -0.04 0.03 0.17 -0.04 1.69 1.82 3knfB1 LYS 34 HD3 -0.03 0.27 -0.21 -0.04 1.68 1.67 3knfB1 LYS 34 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3knfB1 LYS 34 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.82 3knfB1 ASN 35 H -0.04 -0.02 -0.55 -0.55 8.53 7.38 3knfB1 ASN 35 HA -0.16 0.11 0.67 -0.75 4.76 4.63 3knfB1 ASN 35 HB2 -1.49 -0.03 -0.00 -0.04 2.88 1.31 3knfB1 ASN 35 HB3 -0.82 -0.03 0.14 -0.04 2.79 2.03 3knfB1 ASN 35 HD21 -0.17 -0.07 0.12 -0.04 7.03 6.87 3knfB1 ASN 35 HD22 -0.51 -0.04 0.08 -0.04 7.74 7.23 3knfB1 GLY 36 H 0.39 0.49 0.32 -0.55 8.43 9.08 3knfB1 GLY 36 HA2 0.51 0.02 0.28 -0.51 4.01 4.32 3knfB1 GLY 36 HA3 0.23 0.35 0.91 -0.51 4.01 4.99 3knfB1 LEU 37 H 0.24 0.44 0.31 -0.55 8.37 8.81 3knfB1 LEU 37 HA 0.20 0.29 1.02 -0.75 4.35 5.11 3knfB1 LEU 37 HB2 0.15 -0.02 0.02 -0.04 1.64 1.75 3knfB1 LEU 37 HB3 0.13 -0.06 -0.04 -0.04 1.64 1.63 3knfB1 LEU 37 HG 0.45 -0.01 -0.08 -0.04 1.64 1.97 3knfB1 LEU 37 HD13 0.18 0.01 0.01 -0.04 0.93 1.09 3knfB1 LEU 37 HD23 0.11 0.02 -0.16 -0.04 0.89 0.81 3knfB1 ILE 38 H 0.11 0.35 0.23 -0.55 8.25 8.40 3knfB1 ILE 38 HA -0.01 0.34 0.89 -0.75 4.18 4.64 3knfB1 ILE 38 HB 0.05 -0.02 -0.05 -0.04 1.89 1.83 3knfB1 ILE 38 HG12 0.29 -0.04 -0.15 -0.04 1.49 1.54 3knfB1 ILE 38 HG13 -0.16 0.01 -0.49 -0.04 1.21 0.52 3knfB1 ILE 38 HG23 0.18 0.04 0.04 -0.04 0.93 1.15 3knfB1 ILE 38 HD13 -0.26 0.05 -0.13 -0.04 0.88 0.49 3knfB1 CYS 39 H -0.08 0.46 0.20 -0.55 8.50 8.54 3knfB1 CYS 39 HA 0.15 0.34 1.09 -0.75 4.58 5.41 3knfB1 CYS 39 HB2 0.03 -0.08 0.04 -0.04 2.97 2.93 3knfB1 CYS 39 HB3 0.11 0.02 -0.08 -0.04 2.97 2.98 3knfB1 PHE 40 H 0.36 0.73 0.31 -0.55 8.34 9.19 3knfB1 PHE 40 HA 0.01 0.20 0.93 -0.75 4.62 5.01 3knfB1 PHE 40 HB2 0.02 -0.02 0.29 -0.04 3.15 3.39 3knfB1 PHE 40 HB3 -0.00 -0.06 0.06 -0.04 3.06 3.02 3knfB1 PHE 40 HD2 -0.01 0.06 -0.12 -0.04 7.28 7.17 3knfB1 PHE 40 HE2 -0.02 0.00 -0.14 -0.04 7.38 7.19 3knfB1 PHE 40 HZ -0.02 0.01 -0.12 -0.04 7.32 7.15 3knfB1 LEU 41 H 0.04 0.66 0.28 -0.55 8.37 8.81 3knfB1 LEU 41 HA 0.13 0.30 0.80 -0.75 4.35 4.82 3knfB1 LEU 41 HB2 0.16 0.01 -0.03 -0.04 1.64 1.73 3knfB1 LEU 41 HB3 0.14 -0.12 0.02 -0.04 1.64 1.64 3knfB1 LEU 41 HG 0.18 0.05 -0.16 -0.04 1.64 1.66 3knfB1 LEU 41 HD13 0.15 0.01 -0.17 -0.04 0.93 0.89 3knfB1 LEU 41 HD23 0.27 -0.01 -0.13 -0.04 0.89 0.98 3knfB1 GLY 42 H 0.15 0.75 0.45 -0.55 8.43 9.24 3knfB1 GLY 42 HA2 0.25 0.12 0.96 -0.51 4.01 4.83 3knfB1 GLY 42 HA3 0.34 -0.00 0.42 -0.51 4.01 4.26 3knfB1 ILE 43 H 0.19 0.13 0.05 -0.55 8.25 8.07 3knfB1 ILE 43 HA 0.15 0.11 0.70 -0.75 4.18 4.39 3knfB1 ILE 43 HB 0.07 -0.03 0.06 -0.04 1.89 1.94 3knfB1 ILE 43 HG12 0.37 0.05 -0.07 -0.04 1.49 1.81 3knfB1 ILE 43 HG13 0.26 0.02 -0.16 -0.04 1.21 1.29 3knfB1 ILE 43 HG23 -0.24 0.02 -0.10 -0.04 0.93 0.57 3knfB1 ILE 43 HD13 0.17 -0.01 -0.06 -0.04 0.88 0.93 3knfB1 HIS 44 H 0.07 0.20 0.19 -0.55 8.41 8.33 3knfB1 HIS 44 HA -0.82 0.18 0.87 -0.75 4.63 4.10 3knfB1 HIS 44 HB2 0.09 0.08 0.02 -0.04 3.26 3.41 3knfB1 HIS 44 HB3 0.21 0.02 0.06 -0.04 3.20 3.45 3knfB1 HIS 44 HD2 -0.01 0.02 -0.00 -0.04 6.97 6.93 3knfB1 HIS 44 HE1 -0.12 0.06 -0.01 -0.04 7.75 7.64 3knfB1 LYS 45 H -0.89 0.59 0.15 -0.55 8.42 7.72 3knfB1 LYS 45 HA -0.25 -0.07 0.24 -0.75 4.32 3.48 3knfB1 LYS 45 HB2 -0.58 0.28 -0.08 -0.04 1.87 1.45 3knfB1 LYS 45 HB3 -0.40 -0.04 0.00 -0.04 1.79 1.30 3knfB1 LYS 45 HG2 -0.12 -0.04 -0.09 -0.04 1.46 1.16 3knfB1 LYS 45 HG3 -0.17 -0.03 -0.09 -0.04 1.46 1.12 3knfB1 LYS 45 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.49 3knfB1 LYS 45 HD3 -0.16 0.14 -0.05 -0.04 1.68 1.57 3knfB1 LYS 45 HE2 -0.06 0.04 0.03 -0.04 2.99 2.95 3knfB1 LYS 45 HE3 -0.15 -0.02 0.00 -0.04 2.99 2.78 3knfB1 ASN 46 H 0.32 0.10 -0.34 -0.55 8.53 8.06 3knfB1 ASN 46 HA 0.07 0.21 0.82 -0.75 4.76 5.10 3knfB1 ASN 46 HB2 0.21 0.00 0.16 -0.04 2.88 3.21 3knfB1 ASN 46 HB3 0.11 0.01 0.11 -0.04 2.79 2.98 3knfB1 ASN 46 HD21 -0.00 0.03 -0.13 -0.04 7.03 6.89 3knfB1 ASN 46 HD22 0.01 0.12 -0.41 -0.04 7.74 7.42 3knfB1 ASP 47 H -0.01 0.46 -0.17 -0.55 8.40 8.13 3knfB1 ASP 47 HA 0.06 0.10 0.84 -0.75 4.63 4.87 3knfB1 ASP 47 HB2 -0.27 0.19 0.20 -0.04 2.71 2.79 3knfB1 ASP 47 HB3 -0.22 -0.05 -0.02 -0.04 2.70 2.36 3knfB1 THR 48 H 0.06 0.19 0.23 -0.55 8.28 8.20 3knfB1 THR 48 HA 0.21 0.21 0.77 -0.75 4.39 4.83 3knfB1 THR 48 HB 0.14 0.03 0.14 -0.04 4.32 4.59 3knfB1 THR 48 HG23 0.08 0.06 0.03 -0.04 1.22 1.35 3knfB1 TRP 49 H 0.42 0.24 0.17 -0.55 7.97 8.25 3knfB1 TRP 49 HA 0.15 0.06 0.33 -0.75 4.62 4.41 3knfB1 TRP 49 HB2 0.05 0.05 0.14 -0.04 3.23 3.44 3knfB1 TRP 49 HB3 0.04 0.02 0.05 -0.04 3.23 3.30 3knfB1 TRP 49 HD1 -0.01 0.02 -0.18 -0.04 7.22 7.02 3knfB1 TRP 49 HE1 -0.05 0.05 -0.05 -0.04 10.20 10.11 3knfB1 TRP 49 HE3 -0.29 -0.01 0.01 -0.04 7.59 7.26 3knfB1 TRP 49 HZ2 -0.10 0.01 -0.01 -0.04 7.44 7.30 3knfB1 TRP 49 HZ3 -0.45 -0.00 -0.07 -0.04 7.13 6.57 3knfB1 TRP 49 HH2 -0.16 0.54 -0.26 -0.04 7.19 7.27 3knfB1 GLU 50 H 0.18 0.03 -0.51 -0.55 8.60 7.75 3knfB1 GLU 50 HA 0.07 0.09 0.37 -0.75 4.29 4.06 3knfB1 GLU 50 HB2 0.06 -0.05 0.04 -0.04 2.09 2.10 3knfB1 GLU 50 HB3 0.02 0.10 -0.06 -0.04 1.99 2.00 3knfB1 GLU 50 HG2 0.11 -0.05 -0.00 -0.04 2.34 2.36 3knfB1 GLU 50 HG3 0.06 0.06 0.00 -0.04 2.34 2.42 3knfB1 ASP 51 H 0.01 0.54 -0.15 -0.55 8.40 8.25 3knfB1 ASP 51 HA -0.07 0.10 0.50 -0.75 4.63 4.40 3knfB1 ASP 51 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 3knfB1 ASP 51 HB3 -0.09 0.01 0.04 -0.04 2.70 2.62 3knfB1 ALA 52 H -0.17 0.25 -0.14 -0.55 8.40 7.80 3knfB1 ALA 52 HA -0.16 -0.00 0.31 -0.75 4.34 3.73 3knfB1 ALA 52 HB3 -0.86 0.03 0.05 -0.04 1.41 0.59 3knfB1 LEU 53 H -0.36 0.39 -0.42 -0.55 8.37 7.44 3knfB1 LEU 53 HA -0.27 0.04 0.50 -0.75 4.35 3.87 3knfB1 LEU 53 HB2 -0.06 0.15 0.05 -0.04 1.64 1.74 3knfB1 LEU 53 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.58 3knfB1 LEU 53 HG -0.40 0.04 -0.02 -0.04 1.64 1.23 3knfB1 LEU 53 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.07 3knfB1 LEU 53 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.91 3knfB1 TYR 54 H -0.00 0.51 -0.32 -0.55 8.29 7.93 3knfB1 TYR 54 HA -0.08 0.10 0.40 -0.75 4.56 4.23 3knfB1 TYR 54 HB2 -0.08 0.08 0.10 -0.04 3.06 3.12 3knfB1 TYR 54 HB3 -0.09 0.05 0.06 -0.04 2.98 2.96 3knfB1 TYR 54 HD2 -0.06 -0.01 -0.11 -0.04 7.15 6.93 3knfB1 TYR 54 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.69 3knfB1 ILE 55 H -0.06 0.28 -0.24 -0.55 8.25 7.68 3knfB1 ILE 55 HA -0.06 0.08 0.45 -0.75 4.18 3.90 3knfB1 ILE 55 HB -0.08 0.13 0.12 -0.04 1.89 2.01 3knfB1 ILE 55 HG12 0.03 -0.01 -0.16 -0.04 1.49 1.31 3knfB1 ILE 55 HG13 0.04 0.03 -0.10 -0.04 1.21 1.14 3knfB1 ILE 55 HG23 0.10 -0.00 -0.25 -0.04 0.93 0.73 3knfB1 ILE 55 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.73 3knfB1 ILE 56 H -0.27 0.38 -0.05 -0.55 8.25 7.75 3knfB1 ILE 56 HA -0.40 0.00 0.28 -0.75 4.18 3.30 3knfB1 ILE 56 HB -0.39 0.07 0.05 -0.04 1.89 1.57 3knfB1 ILE 56 HG12 -1.90 -0.04 -0.00 -0.04 1.49 -0.49 3knfB1 ILE 56 HG13 -0.51 0.06 0.13 -0.04 1.21 0.84 3knfB1 ILE 56 HG23 -0.72 0.01 -0.17 -0.04 0.93 -0.00 3knfB1 ILE 56 HD13 -0.53 -0.03 -0.02 -0.04 0.88 0.27 3knfB1 ARG 57 H -0.18 0.40 -0.41 -0.55 8.46 7.72 3knfB1 ARG 57 HA -0.09 0.07 0.36 -0.75 4.34 3.94 3knfB1 ARG 57 HB2 -0.10 0.03 0.06 -0.04 1.90 1.85 3knfB1 ARG 57 HB3 -0.20 0.07 0.05 -0.04 1.80 1.68 3knfB1 ARG 57 HG2 -0.14 -0.01 -0.33 -0.04 1.67 1.15 3knfB1 ARG 57 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.55 3knfB1 ARG 57 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.07 3knfB1 ARG 57 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.11 3knfB1 LYS 58 H -0.21 0.34 -0.38 -0.55 8.42 7.61 3knfB1 LYS 58 HA -0.12 0.05 0.44 -0.75 4.32 3.93 3knfB1 LYS 58 HB2 -0.15 0.07 0.16 -0.04 1.87 1.91 3knfB1 LYS 58 HB3 -0.12 -0.07 -0.03 -0.04 1.79 1.53 3knfB1 LYS 58 HG2 -0.71 0.50 0.16 -0.04 1.46 1.37 3knfB1 LYS 58 HG3 -0.42 -0.08 0.00 -0.04 1.46 0.92 3knfB1 LYS 58 HD2 -0.19 -0.04 -0.04 -0.04 1.69 1.38 3knfB1 LYS 58 HD3 -0.28 -0.03 -0.18 -0.04 1.68 1.14 3knfB1 LYS 58 HE2 -0.87 0.01 -0.03 -0.04 2.99 2.06 3knfB1 LYS 58 HE3 -0.51 -0.02 -0.03 -0.04 2.99 2.39 3knfB1 CYS 59 H 0.01 0.82 0.02 -0.55 8.50 8.80 3knfB1 CYS 59 HA 0.10 -0.01 0.34 -0.75 4.58 4.26 3knfB1 CYS 59 HB2 0.40 0.07 0.01 -0.04 2.97 3.41 3knfB1 CYS 59 HB3 0.25 -0.05 -0.08 -0.04 2.97 3.06 3knfB1 LEU 60 H 0.09 0.58 -0.28 -0.55 8.37 8.21 3knfB1 LEU 60 HA 0.10 0.00 0.37 -0.75 4.35 4.06 3knfB1 LEU 60 HB2 0.03 0.21 0.10 -0.04 1.64 1.94 3knfB1 LEU 60 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 3knfB1 LEU 60 HG 0.38 -0.08 -0.03 -0.04 1.64 1.87 3knfB1 LEU 60 HD13 0.20 0.01 -0.12 -0.04 0.93 0.97 3knfB1 LEU 60 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 3knfB1 ASN 61 H 0.01 0.25 -0.43 -0.55 8.53 7.81 3knfB1 ASN 61 HA 0.00 0.10 1.06 -0.75 4.76 5.16 3knfB1 ASN 61 HB2 -0.04 0.20 0.09 -0.04 2.88 3.09 3knfB1 ASN 61 HB3 -0.02 -0.09 0.11 -0.04 2.79 2.75 3knfB1 ASN 61 HD21 -0.04 -0.04 -0.04 -0.04 7.03 6.87 3knfB1 ASN 61 HD22 -0.05 0.32 0.19 -0.04 7.74 8.15 3knfB1 LEU 62 H 0.04 0.57 0.03 -0.55 8.37 8.46 3knfB1 LEU 62 HA 0.02 0.03 0.47 -0.75 4.35 4.11 3knfB1 LEU 62 HB2 0.03 0.07 0.11 -0.04 1.64 1.81 3knfB1 LEU 62 HB3 0.02 -0.06 -0.14 -0.04 1.64 1.42 3knfB1 LEU 62 HG -0.04 0.01 0.08 -0.04 1.64 1.64 3knfB1 LEU 62 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3knfB1 LEU 62 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.76 3knfB1 ARG 63 H 0.08 0.18 0.02 -0.55 8.46 8.18 3knfB1 ARG 63 HA 0.19 0.14 -0.02 -0.75 4.34 3.90 3knfB1 ARG 63 HB2 0.14 0.06 -0.12 -0.04 1.90 1.94 3knfB1 ARG 63 HB3 0.16 -0.23 -0.65 -0.04 1.80 1.04 3knfB1 ARG 63 HG2 0.08 -0.03 -0.40 -0.04 1.67 1.29 3knfB1 ARG 63 HG3 0.07 0.11 -0.17 -0.04 1.67 1.64 3knfB1 ARG 63 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 3knfB1 ARG 63 HD3 0.06 -0.06 -0.00 -0.04 3.22 3.18 3knfB1 LEU 64 H 0.17 0.41 0.13 -0.55 8.37 8.53 3knfB1 LEU 64 HA 0.45 0.13 0.63 -0.75 4.35 4.81 3knfB1 LEU 64 HB2 -0.89 0.03 0.00 -0.04 1.64 0.74 3knfB1 LEU 64 HB3 -0.22 -0.03 0.11 -0.04 1.64 1.46 3knfB1 LEU 64 HG -0.03 0.21 -0.19 -0.04 1.64 1.58 3knfB1 LEU 64 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.68 3knfB1 LEU 64 HD23 0.07 -0.02 -0.45 -0.04 0.89 0.46 3knfB1 TRP 65 H 0.26 0.31 -0.08 -0.55 7.97 7.92 3knfB1 TRP 65 HA -0.13 0.23 1.19 -0.75 4.62 5.15 3knfB1 TRP 65 HB2 -0.10 0.14 0.06 -0.04 3.23 3.28 3knfB1 TRP 65 HB3 -0.09 0.08 -0.08 -0.04 3.23 3.09 3knfB1 TRP 65 HD1 0.02 0.00 0.05 -0.04 7.22 7.25 3knfB1 TRP 65 HE1 0.20 -0.00 0.03 -0.04 10.20 10.39 3knfB1 TRP 65 HE3 -0.05 0.22 -0.13 -0.04 7.59 7.59 3knfB1 TRP 65 HZ2 0.24 0.04 0.11 -0.04 7.44 7.78 3knfB1 TRP 65 HZ3 0.01 -0.06 -0.05 -0.04 7.13 6.98 3knfB1 TRP 65 HH2 0.12 -0.05 -0.17 -0.04 7.19 7.05 3knfB1 ASN 66 H -0.06 0.18 0.18 -0.55 8.53 8.29 3knfB1 ASN 66 HA -0.16 0.02 0.63 -0.75 4.76 4.49 3knfB1 ASN 66 HB2 -0.04 -0.00 0.16 -0.04 2.88 2.96 3knfB1 ASN 66 HB3 -0.08 -0.02 -0.16 -0.04 2.79 2.49 3knfB1 ASN 66 HD21 -0.22 0.02 -0.01 -0.04 7.03 6.78 3knfB1 ASN 66 HD22 -0.13 -0.02 -0.05 -0.04 7.74 7.50 3knfB1 ASN 67 H -0.04 0.68 0.26 -0.55 8.53 8.88 3knfB1 ASN 67 HA -0.00 -0.03 0.60 -0.75 4.76 4.57 3knfB1 ASN 67 HB2 0.01 0.10 -0.61 -0.04 2.88 2.34 3knfB1 ASN 67 HB3 0.00 0.01 -0.02 -0.04 2.79 2.75 3knfB1 ASN 67 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.89 3knfB1 ASN 67 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.56 3knfB1 ASP 68 H -0.01 0.15 0.12 -0.55 8.40 8.11 3knfB1 ASP 68 HA -0.01 0.02 0.33 -0.75 4.63 4.21 3knfB1 ASP 68 HB2 -0.00 0.03 -0.20 -0.04 2.71 2.50 3knfB1 ASP 68 HB3 -0.00 0.05 0.19 -0.04 2.70 2.90 3knfB1 ASN 69 H -0.01 0.00 -0.07 -0.55 8.53 7.91 3knfB1 ASN 69 HA -0.01 -0.03 0.26 -0.75 4.76 4.23 3knfB1 ASN 69 HB2 -0.00 0.40 0.06 -0.04 2.88 3.30 3knfB1 ASN 69 HB3 -0.00 -0.02 0.37 -0.04 2.79 3.10 3knfB1 ASN 69 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 3knfB1 ASN 69 HD22 -0.00 0.06 -0.03 -0.04 7.74 7.72 3knfB1 LYS 70 H -0.02 0.03 -0.36 -0.55 8.42 7.52 3knfB1 LYS 70 HA 0.00 0.08 0.41 -0.75 4.32 4.05 3knfB1 LYS 70 HB2 0.00 0.10 -0.02 -0.04 1.87 1.91 3knfB1 LYS 70 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 3knfB1 LYS 70 HG2 0.01 0.11 0.09 -0.04 1.46 1.63 3knfB1 LYS 70 HG3 0.00 0.07 -0.60 -0.04 1.46 0.90 3knfB1 LYS 70 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3knfB1 LYS 70 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 3knfB1 LYS 70 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 3knfB1 LYS 70 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 3knfB1 THR 71 H 0.00 0.23 0.08 -0.55 8.28 8.04 3knfB1 THR 71 HA -0.26 0.05 0.85 -0.75 4.39 4.28 3knfB1 THR 71 HB -0.55 0.03 -0.02 -0.04 4.32 3.73 3knfB1 THR 71 HG23 -0.12 -0.01 -0.11 -0.04 1.22 0.94 3knfB1 TRP 72 H -0.63 0.06 -0.09 -0.55 7.97 6.76 3knfB1 TRP 72 HA -0.01 0.11 0.25 -0.75 4.62 4.21 3knfB1 TRP 72 HB2 -0.01 0.10 0.12 -0.04 3.23 3.40 3knfB1 TRP 72 HB3 -0.02 0.07 0.13 -0.04 3.23 3.37 3knfB1 TRP 72 HD1 -0.01 0.03 -0.21 -0.04 7.22 6.99 3knfB1 TRP 72 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.08 3knfB1 TRP 72 HE3 -0.08 0.25 0.14 -0.04 7.59 7.85 3knfB1 TRP 72 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.35 3knfB1 TRP 72 HZ3 -0.17 -0.01 0.03 -0.04 7.13 6.94 3knfB1 TRP 72 HH2 -0.09 0.00 0.02 -0.04 7.19 7.08 3knfB1 ASP 73 H 0.11 0.08 -0.06 -0.55 8.40 7.98 3knfB1 ASP 73 HA 0.10 0.22 0.89 -0.75 4.63 5.09 3knfB1 ASP 73 HB2 0.04 -0.02 -0.58 -0.04 2.71 2.11 3knfB1 ASP 73 HB3 0.04 0.05 -0.08 -0.04 2.70 2.67 3knfB1 LYS 74 H 0.14 0.28 0.17 -0.55 8.42 8.44 3knfB1 LYS 74 HA 0.05 0.18 0.93 -0.75 4.32 4.73 3knfB1 LYS 74 HB2 0.08 -0.03 0.02 -0.04 1.87 1.90 3knfB1 LYS 74 HB3 -0.05 0.09 -0.10 -0.04 1.79 1.69 3knfB1 LYS 74 HG2 0.02 -0.07 -0.29 -0.04 1.46 1.08 3knfB1 LYS 74 HG3 -0.02 0.02 -0.14 -0.04 1.46 1.28 3knfB1 LYS 74 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.59 3knfB1 LYS 74 HD3 -0.00 0.07 -0.03 -0.04 1.68 1.68 3knfB1 LYS 74 HE2 -0.00 0.00 -0.10 -0.04 2.99 2.85 3knfB1 LYS 74 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 3knfB1 ASN 75 H 0.05 0.13 0.10 -0.55 8.53 8.26 3knfB1 ASN 75 HA 0.30 0.30 0.64 -0.75 4.76 5.24 3knfB1 ASN 75 HB2 0.08 0.02 -0.23 -0.04 2.88 2.71 3knfB1 ASN 75 HB3 0.07 0.20 -0.38 -0.04 2.79 2.64 3knfB1 ASN 75 HD21 -0.05 -0.03 0.07 -0.04 7.03 6.98 3knfB1 ASN 75 HD22 -0.01 0.12 0.13 -0.04 7.74 7.94 3knfB1 VAL 76 H 0.27 0.32 0.05 -0.55 8.24 8.33 3knfB1 VAL 76 HA -0.53 0.02 0.22 -0.75 4.13 3.10 3knfB1 VAL 76 HB 0.44 0.00 0.09 -0.04 2.12 2.61 3knfB1 VAL 76 HG13 0.06 0.03 0.03 -0.04 0.97 1.04 3knfB1 VAL 76 HG23 0.15 0.01 -0.11 -0.04 0.95 0.96 3knfB1 LYS 77 H -0.17 0.27 -0.15 -0.55 8.42 7.81 3knfB1 LYS 77 HA -0.54 0.10 0.48 -0.75 4.32 3.61 3knfB1 LYS 77 HB2 -0.22 -0.04 0.13 -0.04 1.87 1.70 3knfB1 LYS 77 HB3 -0.32 0.03 0.00 -0.04 1.79 1.46 3knfB1 LYS 77 HG2 -1.43 -0.02 0.05 -0.04 1.46 0.03 3knfB1 LYS 77 HG3 -0.37 0.16 0.14 -0.04 1.46 1.35 3knfB1 LYS 77 HD2 -0.29 0.01 0.07 -0.04 1.69 1.43 3knfB1 LYS 77 HD3 -0.22 0.08 0.05 -0.04 1.68 1.55 3knfB1 LYS 77 HE2 -0.11 0.07 0.00 -0.04 2.99 2.90 3knfB1 LYS 77 HE3 -0.14 -0.08 0.02 -0.04 2.99 2.76 3knfB1 ASP 78 H -0.14 0.08 -0.11 -0.55 8.40 7.68 3knfB1 ASP 78 HA -0.10 0.03 0.34 -0.75 4.63 4.15 3knfB1 ASP 78 HB2 -0.12 0.08 -0.01 -0.04 2.71 2.62 3knfB1 ASP 78 HB3 -0.08 0.01 0.11 -0.04 2.70 2.71 3knfB1 LEU 79 H -0.34 0.17 -1.07 -0.55 8.37 6.58 3knfB1 LEU 79 HA -0.25 0.19 0.97 -0.75 4.35 4.52 3knfB1 LEU 79 HB2 -1.59 0.04 -0.05 -0.04 1.64 0.01 3knfB1 LEU 79 HB3 -1.06 -0.04 0.05 -0.04 1.64 0.55 3knfB1 LEU 79 HG -0.53 -0.00 -0.37 -0.04 1.64 0.70 3knfB1 LEU 79 HD13 -1.42 -0.03 -0.13 -0.04 0.93 -0.69 3knfB1 LEU 79 HD23 -0.26 0.03 -0.14 -0.04 0.89 0.47 3knfB1 ASN 80 H -0.09 0.56 0.19 -0.55 8.53 8.64 3knfB1 ASN 80 HA 0.22 0.00 0.37 -0.75 4.76 4.60 3knfB1 ASN 80 HB2 0.08 0.26 0.26 -0.04 2.88 3.44 3knfB1 ASN 80 HB3 0.08 -0.10 0.21 -0.04 2.79 2.94 3knfB1 ASN 80 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.88 3knfB1 ASN 80 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 3knfB1 TYR 81 H 0.04 0.39 0.01 -0.55 8.29 8.18 3knfB1 TYR 81 HA -0.06 0.13 0.60 -0.75 4.56 4.47 3knfB1 TYR 81 HB2 -0.28 -0.03 0.05 -0.04 3.06 2.76 3knfB1 TYR 81 HB3 -0.10 0.06 -0.12 -0.04 2.98 2.78 3knfB1 TYR 81 HD2 -0.38 -0.01 -0.40 -0.04 7.15 6.32 3knfB1 TYR 81 HE2 -0.38 0.02 -0.01 -0.04 6.85 6.44 3knfB1 GLU 82 H 0.03 0.23 0.27 -0.55 8.60 8.58 3knfB1 GLU 82 HA 0.03 0.28 0.69 -0.75 4.29 4.53 3knfB1 GLU 82 HB2 -0.01 -0.16 0.04 -0.04 2.09 1.92 3knfB1 GLU 82 HB3 -0.03 0.05 0.08 -0.04 1.99 2.04 3knfB1 GLU 82 HG2 -0.03 0.11 0.07 -0.04 2.34 2.44 3knfB1 GLU 82 HG3 -0.05 0.06 0.22 -0.04 2.34 2.53 3knfB1 LEU 83 H -0.02 0.46 0.26 -0.55 8.37 8.53 3knfB1 LEU 83 HA 0.05 0.08 0.87 -0.75 4.35 4.59 3knfB1 LEU 83 HB2 -0.04 0.13 0.10 -0.04 1.64 1.78 3knfB1 LEU 83 HB3 -0.21 -0.08 -0.05 -0.04 1.64 1.25 3knfB1 LEU 83 HG 0.12 -0.08 0.06 -0.04 1.64 1.70 3knfB1 LEU 83 HD13 0.24 0.05 -0.26 -0.04 0.93 0.92 3knfB1 LEU 83 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.66 3knfB1 LEU 84 H -0.01 0.63 0.24 -0.55 8.37 8.69 3knfB1 LEU 84 HA -0.07 0.12 0.83 -0.75 4.35 4.47 3knfB1 LEU 84 HB2 -0.04 -0.05 -0.02 -0.04 1.64 1.49 3knfB1 LEU 84 HB3 -0.03 0.05 0.18 -0.04 1.64 1.80 3knfB1 LEU 84 HG -0.12 -0.06 -0.38 -0.04 1.64 1.05 3knfB1 LEU 84 HD13 -0.06 0.03 -0.33 -0.04 0.93 0.53 3knfB1 LEU 84 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.57 3knfB1 ILE 85 H -0.09 0.86 0.35 -0.55 8.25 8.82 3knfB1 ILE 85 HA -0.10 0.13 1.03 -0.75 4.18 4.48 3knfB1 ILE 85 HB -0.08 0.06 0.10 -0.04 1.89 1.93 3knfB1 ILE 85 HG12 -0.32 -0.04 -0.14 -0.04 1.49 0.95 3knfB1 ILE 85 HG13 -0.28 -0.07 -0.50 -0.04 1.21 0.31 3knfB1 ILE 85 HG23 0.19 -0.03 -0.18 -0.04 0.93 0.87 3knfB1 ILE 85 HD13 -0.98 0.02 -0.07 -0.04 0.88 -0.19 3knfB1 VAL 86 H -0.10 0.61 0.32 -0.55 8.24 8.51 3knfB1 VAL 86 HA -0.03 0.04 1.03 -0.75 4.13 4.41 3knfB1 VAL 86 HB -0.55 0.06 -0.00 -0.04 2.12 1.59 3knfB1 VAL 86 HG13 -0.20 0.00 -0.23 -0.04 0.97 0.51 3knfB1 VAL 86 HG23 -0.22 -0.01 -0.39 -0.04 0.95 0.29 3knfB1 SER 87 H -0.52 0.06 0.16 -0.55 8.46 7.61 3knfB1 SER 87 HA -0.32 0.16 0.62 -0.75 4.49 4.20 3knfB1 SER 87 HB2 -1.22 0.02 0.12 -0.04 3.95 2.83 3knfB1 SER 87 HB3 -0.95 -0.10 0.21 -0.04 3.93 3.05 3knfB1 GLN 88 H -0.02 1.08 0.34 -0.55 8.47 9.32 3knfB1 GLN 88 HA -0.05 0.07 0.81 -0.75 4.36 4.44 3knfB1 GLN 88 HB2 0.17 0.07 -0.17 -0.04 2.15 2.17 3knfB1 GLN 88 HB3 0.15 0.03 -0.26 -0.04 2.02 1.90 3knfB1 GLN 88 HG2 0.20 0.06 -0.08 -0.04 2.40 2.54 3knfB1 GLN 88 HG3 0.01 -0.20 -0.19 -0.04 2.39 1.97 3knfB1 GLN 88 HE21 -0.11 0.08 0.02 -0.04 6.97 6.92 3knfB1 GLN 88 HE22 -0.23 -0.30 0.04 -0.04 7.69 7.16 3knfB1 PHE 89 H -0.14 0.18 0.09 -0.55 8.34 7.92 3knfB1 PHE 89 HA 0.15 0.16 0.56 -0.75 4.62 4.73 3knfB1 PHE 89 HB2 0.03 0.10 0.08 -0.04 3.15 3.33 3knfB1 PHE 89 HB3 -0.06 -0.01 0.02 -0.04 3.06 2.97 3knfB1 PHE 89 HD2 -0.12 -0.00 -0.14 -0.04 7.28 6.98 3knfB1 PHE 89 HE2 -0.56 0.03 -0.04 -0.04 7.38 6.76 3knfB1 PHE 89 HZ -0.29 0.04 -0.02 -0.04 7.32 7.01 3knfB1 THR 90 H -0.66 0.06 -0.01 -0.55 8.28 7.13 3knfB1 THR 90 HA -0.05 0.12 0.40 -0.75 4.39 4.11 3knfB1 THR 90 HB -0.06 0.07 0.03 -0.04 4.32 4.32 3knfB1 THR 90 HG23 -0.92 0.01 0.02 -0.04 1.22 0.29 3knfB1 LEU 91 H 0.02 0.11 -0.68 -0.55 8.37 7.28 3knfB1 LEU 91 HA -0.00 0.07 0.40 -0.75 4.35 4.06 3knfB1 LEU 91 HB2 0.04 0.08 -0.03 -0.04 1.64 1.68 3knfB1 LEU 91 HB3 -0.07 0.00 0.03 -0.04 1.64 1.56 3knfB1 LEU 91 HG 0.06 -0.10 -0.15 -0.04 1.64 1.41 3knfB1 LEU 91 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.95 3knfB1 LEU 91 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.82 3knfB1 PHE 92 H 0.34 0.52 -0.58 -0.55 8.34 8.07 3knfB1 PHE 92 HA 0.14 0.22 0.85 -0.75 4.62 5.08 3knfB1 PHE 92 HB2 0.22 0.11 0.06 -0.04 3.15 3.49 3knfB1 PHE 92 HB3 0.16 -0.13 0.05 -0.04 3.06 3.10 3knfB1 PHE 92 HD2 0.16 -0.02 -0.11 -0.04 7.28 7.26 3knfB1 PHE 92 HE2 0.24 0.11 -0.30 -0.04 7.38 7.38 3knfB1 PHE 92 HZ 0.28 0.04 -0.12 -0.04 7.32 7.48 3knfB1 GLY 93 H 0.23 0.63 -0.30 -0.55 8.43 8.44 3knfB1 GLY 93 HA2 -0.04 -0.05 0.29 -0.51 4.01 3.71 3knfB1 GLY 93 HA3 0.14 0.04 0.26 -0.51 4.01 3.94 3knfB1 ASN 94 H -0.28 -0.25 0.18 -0.55 8.53 7.64 3knfB1 ASN 94 HA -0.03 0.16 0.81 -0.75 4.76 4.95 3knfB1 ASN 94 HB2 0.01 0.22 -0.01 -0.04 2.88 3.05 3knfB1 ASN 94 HB3 -0.09 -0.09 0.31 -0.04 2.79 2.88 3knfB1 ASN 94 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 3knfB1 ASN 94 HD22 0.02 0.08 0.01 -0.04 7.74 7.81 3knfB1 THR 95 H -0.05 0.18 0.06 -0.55 8.28 7.93 3knfB1 THR 95 HA -0.07 0.34 0.67 -0.75 4.39 4.57 3knfB1 THR 95 HB -0.04 0.08 0.06 -0.04 4.32 4.38 3knfB1 THR 95 HG23 -0.05 -0.02 -0.28 -0.04 1.22 0.83 3knfB1 LYS 96 H -0.04 -0.01 -0.06 -0.55 8.42 7.76 3knfB1 LYS 96 HA -0.03 0.11 0.46 -0.75 4.32 4.10 3knfB1 LYS 96 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.82 3knfB1 LYS 96 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 3knfB1 LYS 96 HG2 -0.02 0.04 0.01 -0.04 1.46 1.46 3knfB1 LYS 96 HG3 -0.02 -0.11 0.05 -0.04 1.46 1.34 3knfB1 LYS 96 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3knfB1 LYS 96 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 3knfB1 LYS 96 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 3knfB1 LYS 96 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 3knfB1 LYS 97 H -0.05 0.03 -0.11 -0.55 8.42 7.73 3knfB1 LYS 97 HA -0.03 0.09 0.73 -0.75 4.32 4.35 3knfB1 LYS 97 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.77 3knfB1 LYS 97 HB3 -0.06 0.02 0.05 -0.04 1.79 1.77 3knfB1 LYS 97 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 3knfB1 LYS 97 HG3 -0.04 -0.00 -0.05 -0.04 1.46 1.33 3knfB1 LYS 97 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 3knfB1 LYS 97 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 3knfB1 LYS 97 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3knfB1 LYS 97 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3knfB1 GLY 98 H -0.03 0.09 0.06 -0.55 8.43 8.01 3knfB1 GLY 98 HA2 -0.02 0.02 0.32 -0.51 4.01 3.81 3knfB1 GLY 98 HA3 -0.03 -0.02 0.23 -0.51 4.01 3.68 3knfB1 ASN 99 H -0.02 0.07 0.13 -0.55 8.53 8.16 3knfB1 ASN 99 HA -0.03 0.27 0.65 -0.75 4.76 4.90 3knfB1 ASN 99 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.87 3knfB1 ASN 99 HB3 -0.01 0.01 0.14 -0.04 2.79 2.89 3knfB1 ASN 99 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 3knfB1 ASN 99 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 3knfB1 LYS 100 H -0.04 0.16 -0.18 -0.55 8.42 7.81 3knfB1 LYS 100 HA -0.01 0.15 0.79 -0.75 4.32 4.51 3knfB1 LYS 100 HB2 -0.00 -0.04 -0.02 -0.04 1.87 1.77 3knfB1 LYS 100 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.84 3knfB1 LYS 100 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 3knfB1 LYS 100 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 3knfB1 LYS 100 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 3knfB1 LYS 100 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3knfB1 LYS 100 HE2 0.03 -0.02 0.00 -0.04 2.99 2.97 3knfB1 LYS 100 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 3knfB1 PRO 101 HA -0.22 0.45 0.27 -0.51 4.44 4.44 3knfB1 PRO 101 HB2 -0.69 -0.03 -0.01 -0.04 2.28 1.52 3knfB1 PRO 101 HB3 -0.32 -0.12 0.02 -0.04 2.02 1.55 3knfB1 PRO 101 HG2 0.09 0.00 0.04 -0.04 2.03 2.12 3knfB1 PRO 101 HG3 -0.04 0.07 -0.05 -0.04 2.03 1.96 3knfB1 PRO 101 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 3knfB1 PRO 101 HD3 -0.02 0.40 0.10 -0.04 3.65 4.09 3knfB1 ASP 102 H -0.34 -0.07 0.41 -0.55 8.40 7.85 3knfB1 ASP 102 HA -0.26 0.17 0.95 -0.75 4.63 4.74 3knfB1 ASP 102 HB2 -0.17 0.18 0.11 -0.04 2.71 2.79 3knfB1 ASP 102 HB3 -0.12 -0.06 0.28 -0.04 2.70 2.75 3knfB1 PHE 103 H 0.13 0.24 0.12 -0.55 8.34 8.27 3knfB1 PHE 103 HA 0.21 0.36 0.46 -0.75 4.62 4.89 3knfB1 PHE 103 HB2 0.19 0.03 0.07 -0.04 3.15 3.40 3knfB1 PHE 103 HB3 0.31 -0.00 0.09 -0.04 3.06 3.41 3knfB1 PHE 103 HD2 0.21 0.06 -0.13 -0.04 7.28 7.38 3knfB1 PHE 103 HE2 0.07 0.04 -0.01 -0.04 7.38 7.44 3knfB1 PHE 103 HZ 0.05 0.04 -0.02 -0.04 7.32 7.34 3knfB1 HIS 104 H 0.29 0.17 -0.53 -0.55 8.41 7.79 3knfB1 HIS 104 HA 0.04 0.11 0.24 -0.75 4.63 4.27 3knfB1 HIS 104 HB2 0.01 0.02 0.03 -0.04 3.26 3.28 3knfB1 HIS 104 HB3 0.00 0.03 0.14 -0.04 3.20 3.33 3knfB1 HIS 104 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 3knfB1 HIS 104 HE1 0.07 0.03 0.01 -0.04 7.75 7.81 3knfB1 LEU 105 H 0.13 0.16 -0.55 -0.55 8.37 7.56 3knfB1 LEU 105 HA -0.11 0.23 1.01 -0.75 4.35 4.72 3knfB1 LEU 105 HB2 0.10 0.01 -0.04 -0.04 1.64 1.68 3knfB1 LEU 105 HB3 0.09 0.02 0.00 -0.04 1.64 1.71 3knfB1 LEU 105 HG 0.02 0.02 -0.03 -0.04 1.64 1.62 3knfB1 LEU 105 HD13 0.17 0.00 -0.01 -0.04 0.93 1.06 3knfB1 LEU 105 HD23 -0.22 -0.01 0.12 -0.04 0.89 0.73 3knfB1 ALA 106 H -0.02 0.33 0.04 -0.55 8.40 8.19 3knfB1 ALA 106 HA -0.71 0.05 0.77 -0.75 4.34 3.70 3knfB1 ALA 106 HB3 0.08 0.01 0.14 -0.04 1.41 1.60 3knfB1 LYS 107 H -0.29 0.40 -0.02 -0.55 8.42 7.96 3knfB1 LYS 107 HA -0.17 0.04 0.31 -0.75 4.32 3.74 3knfB1 LYS 107 HB2 -0.20 0.02 -0.59 -0.04 1.87 1.06 3knfB1 LYS 107 HB3 -0.08 -0.08 -0.26 -0.04 1.79 1.34 3knfB1 LYS 107 HG2 -0.06 -0.11 -0.20 -0.04 1.46 1.05 3knfB1 LYS 107 HG3 -0.11 0.11 0.04 -0.04 1.46 1.45 3knfB1 LYS 107 HD2 -0.37 -0.05 -0.08 -0.04 1.69 1.15 3knfB1 LYS 107 HD3 -0.10 0.26 -0.03 -0.04 1.68 1.76 3knfB1 LYS 107 HE2 -0.05 -0.03 0.07 -0.04 2.99 2.94 3knfB1 LYS 107 HE3 -0.04 -0.08 0.05 -0.04 2.99 2.87 3knfB1 GLU 108 H -0.07 0.09 0.08 -0.55 8.60 8.15 3knfB1 GLU 108 HA -0.08 0.29 0.67 -0.75 4.29 4.42 3knfB1 GLU 108 HB2 -0.07 0.06 0.11 -0.04 2.09 2.15 3knfB1 GLU 108 HB3 -0.07 0.08 0.09 -0.04 1.99 2.05 3knfB1 GLU 108 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 3knfB1 GLU 108 HG3 -0.03 -0.30 -0.36 -0.04 2.34 1.61 3knfB1 PRO 109 HA 0.18 0.07 0.21 -0.51 4.44 4.40 3knfB1 PRO 109 HB2 -0.02 -0.03 0.15 -0.04 2.28 2.34 3knfB1 PRO 109 HB3 0.06 0.08 0.08 -0.04 2.02 2.19 3knfB1 PRO 109 HG2 -0.07 0.10 0.11 -0.04 2.03 2.12 3knfB1 PRO 109 HG3 -0.11 0.08 0.12 -0.04 2.03 2.08 3knfB1 PRO 109 HD2 -0.06 0.11 0.16 -0.04 3.68 3.85 3knfB1 PRO 109 HD3 -0.10 0.25 0.25 -0.04 3.65 4.01 3knfB1 ASN 110 H -0.04 0.20 0.02 -0.55 8.53 8.17 3knfB1 ASN 110 HA -0.12 0.10 0.55 -0.75 4.76 4.53 3knfB1 ASN 110 HB2 -0.02 0.06 -0.01 -0.04 2.88 2.87 3knfB1 ASN 110 HB3 -0.04 0.08 0.10 -0.04 2.79 2.88 3knfB1 ASN 110 HD21 -0.03 0.07 0.03 -0.04 7.03 7.05 3knfB1 ASN 110 HD22 -0.02 0.02 0.02 -0.04 7.74 7.71 3knfB1 GLU 111 H -0.00 0.16 -0.13 -0.55 8.60 8.08 3knfB1 GLU 111 HA 0.06 0.10 0.55 -0.75 4.29 4.24 3knfB1 GLU 111 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 3knfB1 GLU 111 HB3 0.04 0.05 0.12 -0.04 1.99 2.16 3knfB1 GLU 111 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 3knfB1 GLU 111 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.24 3knfB1 ALA 112 H 0.05 0.13 -0.68 -0.55 8.40 7.35 3knfB1 ALA 112 HA 0.19 0.12 0.68 -0.75 4.34 4.58 3knfB1 ALA 112 HB3 0.23 0.00 -0.25 -0.04 1.41 1.34 3knfB1 LEU 113 H -0.10 0.92 0.22 -0.55 8.37 8.86 3knfB1 LEU 113 HA -0.47 -0.03 0.44 -0.75 4.35 3.54 3knfB1 LEU 113 HB2 -1.25 0.02 0.13 -0.04 1.64 0.50 3knfB1 LEU 113 HB3 -0.31 0.06 0.32 -0.04 1.64 1.67 3knfB1 LEU 113 HG -0.15 0.02 -0.21 -0.04 1.64 1.26 3knfB1 LEU 113 HD13 -0.16 -0.04 0.02 -0.04 0.93 0.71 3knfB1 LEU 113 HD23 -0.24 0.01 -0.00 -0.04 0.89 0.62 3knfB1 ILE 114 H 0.02 0.55 -0.04 -0.55 8.25 8.22 3knfB1 ILE 114 HA 0.06 0.03 0.30 -0.75 4.18 3.81 3knfB1 ILE 114 HB 0.03 0.05 0.12 -0.04 1.89 2.05 3knfB1 ILE 114 HG12 0.03 0.03 -0.00 -0.04 1.49 1.51 3knfB1 ILE 114 HG13 0.07 -0.00 -0.08 -0.04 1.21 1.15 3knfB1 ILE 114 HG23 0.12 0.02 -0.08 -0.04 0.93 0.95 3knfB1 ILE 114 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 3knfB1 PHE 115 H 0.32 0.11 -0.73 -0.55 8.34 7.49 3knfB1 PHE 115 HA 0.24 0.05 0.50 -0.75 4.62 4.65 3knfB1 PHE 115 HB2 0.15 0.26 0.10 -0.04 3.15 3.62 3knfB1 PHE 115 HB3 0.20 0.08 0.06 -0.04 3.06 3.35 3knfB1 PHE 115 HD2 0.18 0.00 -0.09 -0.04 7.28 7.33 3knfB1 PHE 115 HE2 0.12 -0.03 -0.07 -0.04 7.38 7.36 3knfB1 PHE 115 HZ 0.01 -0.07 -0.32 -0.04 7.32 6.90 3knfB1 TYR 116 H 0.49 0.73 -0.13 -0.55 8.29 8.83 3knfB1 TYR 116 HA 0.25 -0.03 0.35 -0.75 4.56 4.38 3knfB1 TYR 116 HB2 0.51 0.02 0.13 -0.04 3.06 3.68 3knfB1 TYR 116 HB3 0.33 0.21 0.29 -0.04 2.98 3.77 3knfB1 TYR 116 HD2 0.33 0.02 -0.00 -0.04 7.15 7.46 3knfB1 TYR 116 HE2 0.11 -0.03 -0.12 -0.04 6.85 6.77 3knfB1 ASN 117 H 0.19 0.62 -0.00 -0.55 8.53 8.79 3knfB1 ASN 117 HA -0.11 -0.01 0.34 -0.75 4.76 4.22 3knfB1 ASN 117 HB2 0.05 0.10 0.10 -0.04 2.88 3.09 3knfB1 ASN 117 HB3 0.01 -0.00 0.02 -0.04 2.79 2.77 3knfB1 ASN 117 HD21 0.07 -0.01 -0.00 -0.04 7.03 7.05 3knfB1 ASN 117 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.66 3knfB1 LYS 118 H 0.10 0.44 -0.45 -0.55 8.42 7.95 3knfB1 LYS 118 HA 0.11 -0.01 0.37 -0.75 4.32 4.03 3knfB1 LYS 118 HB2 0.09 0.16 0.27 -0.04 1.87 2.35 3knfB1 LYS 118 HB3 0.72 -0.06 0.02 -0.04 1.79 2.42 3knfB1 LYS 118 HG2 -0.12 -0.05 0.06 -0.04 1.46 1.31 3knfB1 LYS 118 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 3knfB1 LYS 118 HD2 0.06 -0.00 -0.06 -0.04 1.69 1.65 3knfB1 LYS 118 HD3 0.08 -0.03 0.02 -0.04 1.68 1.70 3knfB1 LYS 118 HE2 -0.16 0.00 -0.00 -0.04 2.99 2.79 3knfB1 LYS 118 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 3knfB1 ILE 119 H 0.03 0.54 -0.23 -0.55 8.25 8.04 3knfB1 ILE 119 HA -0.17 0.01 0.52 -0.75 4.18 3.79 3knfB1 ILE 119 HB 0.11 0.11 0.10 -0.04 1.89 2.18 3knfB1 ILE 119 HG12 -0.57 -0.10 -0.02 -0.04 1.49 0.76 3knfB1 ILE 119 HG13 -0.27 0.48 0.09 -0.04 1.21 1.48 3knfB1 ILE 119 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 3knfB1 ILE 119 HD13 0.36 -0.05 -0.11 -0.04 0.88 1.04 3knfB1 ILE 120 H -0.02 0.56 -0.02 -0.55 8.25 8.22 3knfB1 ILE 120 HA 0.21 0.01 0.40 -0.75 4.18 4.04 3knfB1 ILE 120 HB -0.09 0.13 0.11 -0.04 1.89 2.00 3knfB1 ILE 120 HG12 -0.42 -0.03 -0.06 -0.04 1.49 0.94 3knfB1 ILE 120 HG13 -0.55 0.20 -0.12 -0.04 1.21 0.70 3knfB1 ILE 120 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.68 3knfB1 ILE 120 HD13 -0.69 -0.03 -0.09 -0.04 0.88 0.03 3knfB1 ASP 121 H 0.07 0.52 -0.24 -0.55 8.40 8.20 3knfB1 ASP 121 HA 0.06 0.02 0.39 -0.75 4.63 4.34 3knfB1 ASP 121 HB2 0.09 0.16 0.14 -0.04 2.71 3.05 3knfB1 ASP 121 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.64 3knfB1 GLU 122 H 0.16 0.42 -0.10 -0.55 8.60 8.53 3knfB1 GLU 122 HA 0.11 0.00 0.33 -0.75 4.29 3.98 3knfB1 GLU 122 HB2 0.30 0.08 0.14 -0.04 2.09 2.57 3knfB1 GLU 122 HB3 -0.11 0.06 0.03 -0.04 1.99 1.92 3knfB1 GLU 122 HG2 0.21 -0.03 -0.03 -0.04 2.34 2.44 3knfB1 GLU 122 HG3 -0.03 0.00 -0.11 -0.04 2.34 2.17 3knfB1 PHE 123 H 0.10 0.40 -0.44 -0.55 8.34 7.85 3knfB1 PHE 123 HA 0.05 -0.02 0.26 -0.75 4.62 4.17 3knfB1 PHE 123 HB2 0.01 0.27 0.17 -0.04 3.15 3.55 3knfB1 PHE 123 HB3 0.04 0.00 -0.06 -0.04 3.06 3.00 3knfB1 PHE 123 HD2 0.04 0.05 -0.06 -0.04 7.28 7.27 3knfB1 PHE 123 HE2 0.04 -0.04 -0.11 -0.04 7.38 7.23 3knfB1 PHE 123 HZ 0.03 -0.07 -0.16 -0.04 7.32 7.08 3knfB1 LYS 124 H 0.18 0.52 -0.07 -0.55 8.42 8.50 3knfB1 LYS 124 HA 0.07 -0.03 0.13 -0.75 4.32 3.74 3knfB1 LYS 124 HB2 0.06 0.11 0.20 -0.04 1.87 2.19 3knfB1 LYS 124 HB3 0.03 -0.13 -0.01 -0.04 1.79 1.63 3knfB1 LYS 124 HG2 0.02 0.03 0.07 -0.04 1.46 1.53 3knfB1 LYS 124 HG3 0.07 0.37 0.08 -0.04 1.46 1.94 3knfB1 LYS 124 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.52 3knfB1 LYS 124 HD3 0.00 -0.07 0.02 -0.04 1.68 1.59 3knfB1 LYS 124 HE2 -0.02 0.16 0.06 -0.04 2.99 3.15 3knfB1 LYS 124 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.80 3knfB1 LYS 125 H 0.08 0.70 -0.07 -0.55 8.42 8.57 3knfB1 LYS 125 HA 0.05 -0.05 0.35 -0.75 4.32 3.91 3knfB1 LYS 125 HB2 0.04 -0.08 0.03 -0.04 1.87 1.82 3knfB1 LYS 125 HB3 0.06 0.08 0.05 -0.04 1.79 1.94 3knfB1 LYS 125 HG2 0.04 0.05 -0.23 -0.04 1.46 1.28 3knfB1 LYS 125 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 3knfB1 LYS 125 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 3knfB1 LYS 125 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.62 3knfB1 LYS 125 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 3knfB1 LYS 125 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3knfB1 GLN 126 H 0.10 0.60 -0.35 -0.55 8.47 8.27 3knfB1 GLN 126 HA 0.07 0.05 0.49 -0.75 4.36 4.21 3knfB1 GLN 126 HB2 0.06 0.14 0.06 -0.04 2.15 2.37 3knfB1 GLN 126 HB3 0.05 -0.07 0.03 -0.04 2.02 1.99 3knfB1 GLN 126 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 3knfB1 GLN 126 HG3 0.03 0.00 -0.06 -0.04 2.39 2.33 3knfB1 GLN 126 HE21 -0.05 -0.06 -0.11 -0.04 6.97 6.71 3knfB1 GLN 126 HE22 -0.01 0.05 -0.04 -0.04 7.69 7.64 3knfB1 TYR 127 H 0.18 0.35 -0.29 -0.55 8.29 7.98 3knfB1 TYR 127 HA 0.04 0.14 0.91 -0.75 4.56 4.90 3knfB1 TYR 127 HB2 0.09 -0.01 -0.16 -0.04 3.06 2.94 3knfB1 TYR 127 HB3 0.09 -0.06 0.05 -0.04 2.98 3.02 3knfB1 TYR 127 HD2 0.05 -0.01 -0.12 -0.04 7.15 7.02 3knfB1 TYR 127 HE2 0.02 0.14 -0.04 -0.04 6.85 6.93 3knfB1 ASN 128 H 0.01 0.25 0.09 -0.55 8.53 8.33 3knfB1 ASN 128 HA -0.01 0.08 0.32 -0.75 4.76 4.39 3knfB1 ASN 128 HB2 -0.05 0.36 0.28 -0.04 2.88 3.43 3knfB1 ASN 128 HB3 -0.38 -0.06 -0.06 -0.04 2.79 2.24 3knfB1 ASN 128 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.98 3knfB1 ASN 128 HD22 -0.01 0.14 0.11 -0.04 7.74 7.95 3knfB1 ASP 129 H -0.03 0.19 0.13 -0.55 8.40 8.14 3knfB1 ASP 129 HA -0.03 0.07 0.52 -0.75 4.63 4.43 3knfB1 ASP 129 HB2 -0.02 0.03 0.17 -0.04 2.71 2.85 3knfB1 ASP 129 HB3 -0.04 -0.04 0.13 -0.04 2.70 2.71 3knfB1 ASP 130 H -0.08 0.08 -0.09 -0.55 8.40 7.76 3knfB1 ASP 130 HA -0.07 0.08 0.33 -0.75 4.63 4.22 3knfB1 ASP 130 HB2 -0.08 -0.02 0.03 -0.04 2.71 2.60 3knfB1 ASP 130 HB3 -0.07 0.06 -0.00 -0.04 2.70 2.64 3knfB1 LYS 131 H -0.24 0.25 -0.62 -0.55 8.42 7.26 3knfB1 LYS 131 HA -0.15 0.14 0.71 -0.75 4.32 4.26 3knfB1 LYS 131 HB2 -0.81 0.07 -0.01 -0.04 1.87 1.08 3knfB1 LYS 131 HB3 -0.41 0.07 0.10 -0.04 1.79 1.51 3knfB1 LYS 131 HG2 -0.37 -0.15 -0.20 -0.04 1.46 0.70 3knfB1 LYS 131 HG3 -1.12 0.01 -0.14 -0.04 1.46 0.17 3knfB1 LYS 131 HD2 -0.03 0.15 -0.49 -0.04 1.69 1.28 3knfB1 LYS 131 HD3 -0.12 -0.05 -0.18 -0.04 1.68 1.29 3knfB1 LYS 131 HE2 -0.09 -0.12 -0.12 -0.04 2.99 2.62 3knfB1 LYS 131 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.84 3knfB1 ILE 132 H -0.10 0.41 -0.24 -0.55 8.25 7.77 3knfB1 ILE 132 HA -0.11 0.22 1.17 -0.75 4.18 4.70 3knfB1 ILE 132 HB -0.06 0.06 0.16 -0.04 1.89 2.00 3knfB1 ILE 132 HG12 -0.08 0.06 -0.23 -0.04 1.49 1.21 3knfB1 ILE 132 HG13 -0.12 -0.04 -0.47 -0.04 1.21 0.54 3knfB1 ILE 132 HG23 -0.16 -0.02 -0.09 -0.04 0.93 0.62 3knfB1 ILE 132 HD13 0.13 -0.03 -0.27 -0.04 0.88 0.67 3knfB1 LYS 133 H -0.09 0.49 0.38 -0.55 8.42 8.65 3knfB1 LYS 133 HA -0.05 0.21 1.02 -0.75 4.32 4.75 3knfB1 LYS 133 HB2 -0.05 -0.08 0.04 -0.04 1.87 1.74 3knfB1 LYS 133 HB3 -0.03 0.07 0.05 -0.04 1.79 1.84 3knfB1 LYS 133 HG2 -0.03 -0.12 -0.03 -0.04 1.46 1.23 3knfB1 LYS 133 HG3 -0.03 0.07 0.08 -0.04 1.46 1.54 3knfB1 LYS 133 HD2 -0.05 0.12 -0.83 -0.04 1.69 0.89 3knfB1 LYS 133 HD3 -0.05 -0.06 -0.28 -0.04 1.68 1.25 3knfB1 LYS 133 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 3knfB1 LYS 133 HE3 -0.05 0.17 -0.05 -0.04 2.99 3.02 3knfB1 ILE 134 H -0.01 0.22 0.23 -0.55 8.25 8.14 3knfB1 ILE 134 HA 0.03 0.37 1.06 -0.75 4.18 4.89 3knfB1 ILE 134 HB 0.16 -0.19 0.15 -0.04 1.89 1.97 3knfB1 ILE 134 HG12 0.06 0.24 -0.23 -0.04 1.49 1.51 3knfB1 ILE 134 HG13 0.05 -0.07 -0.04 -0.04 1.21 1.12 3knfB1 ILE 134 HG23 -0.11 0.01 -0.15 -0.04 0.93 0.64 3knfB1 ILE 134 HD13 -0.01 -0.01 0.07 -0.04 0.88 0.89 3knfB1 GLY 135 H 0.15 0.05 0.12 -0.55 8.43 8.20 3knfB1 GLY 135 HA2 0.01 0.25 0.84 -0.51 4.01 4.60 3knfB1 GLY 135 HA3 0.01 -0.09 0.36 -0.51 4.01 3.77 3knfB1 LYS 136 H 0.03 0.14 -0.06 -0.55 8.42 7.99 3knfB1 LYS 136 HA 0.12 0.16 0.61 -0.75 4.32 4.46 3knfB1 LYS 136 HB2 0.05 0.11 -0.18 -0.04 1.87 1.81 3knfB1 LYS 136 HB3 0.04 -0.01 0.08 -0.04 1.79 1.86 3knfB1 LYS 136 HG2 0.09 0.00 -0.08 -0.04 1.46 1.42 3knfB1 LYS 136 HG3 0.07 0.04 0.02 -0.04 1.46 1.55 3knfB1 LYS 136 HD2 0.04 0.03 -0.03 -0.04 1.69 1.69 3knfB1 LYS 136 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 3knfB1 LYS 136 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 3knfB1 LYS 136 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 3knfB1 PHE 137 H 0.31 0.13 0.01 -0.55 8.34 8.24 3knfB1 PHE 137 HA -0.03 -0.06 0.50 -0.75 4.62 4.28 3knfB1 PHE 137 HB2 0.18 -0.01 0.15 -0.04 3.15 3.44 3knfB1 PHE 137 HB3 0.10 0.06 0.10 -0.04 3.06 3.28 3knfB1 PHE 137 HD2 0.07 0.08 -0.34 -0.04 7.28 7.06 3knfB1 PHE 137 HE2 0.02 0.04 -0.21 -0.04 7.38 7.19 3knfB1 PHE 137 HZ -0.00 -0.02 -0.09 -0.04 7.32 7.17 3knfB1 GLY 138 H -0.04 0.09 0.22 -0.55 8.43 8.15 3knfB1 GLY 138 HA2 0.17 -0.05 0.36 -0.51 4.01 3.98 3knfB1 GLY 138 HA3 0.28 0.13 0.54 -0.51 4.01 4.44 3knfB1 ASN 139 H 0.09 0.49 -0.11 -0.55 8.53 8.46 3knfB1 ASN 139 HA 0.10 0.15 1.03 -0.75 4.76 5.29 3knfB1 ASN 139 HB2 0.06 0.09 0.06 -0.04 2.88 3.06 3knfB1 ASN 139 HB3 0.08 0.07 -0.01 -0.04 2.79 2.89 3knfB1 ASN 139 HD21 0.08 -0.01 -0.14 -0.04 7.03 6.91 3knfB1 ASN 139 HD22 0.10 -0.19 -1.25 -0.04 7.74 6.36 3knfB1 TYR 140 H 0.19 0.12 0.17 -0.55 8.29 8.23 3knfB1 TYR 140 HA 0.02 -0.02 0.57 -0.75 4.56 4.38 3knfB1 TYR 140 HB2 0.02 -0.01 0.16 -0.04 3.06 3.20 3knfB1 TYR 140 HB3 0.02 -0.04 0.17 -0.04 2.98 3.10 3knfB1 TYR 140 HD2 0.02 -0.08 -0.06 -0.04 7.15 6.99 3knfB1 TYR 140 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68 3knfB1 MET 141 H -0.40 0.06 0.29 -0.55 8.47 7.87 3knfB1 MET 141 HA -0.25 0.35 0.96 -0.75 4.52 4.82 3knfB1 MET 141 HB2 -0.17 -0.07 0.07 -0.04 2.15 1.93 3knfB1 MET 141 HB3 -0.14 -0.11 0.11 -0.04 2.03 1.86 3knfB1 MET 141 HG2 -0.06 0.07 -0.09 -0.04 2.63 2.51 3knfB1 MET 141 HG3 -0.07 0.35 -0.06 -0.04 2.56 2.73 3knfB1 MET 141 HE3 -0.08 0.02 -0.03 -0.04 2.10 1.97 3knfB1 ASN 142 H -0.17 0.29 0.18 -0.55 8.53 8.28 3knfB1 ASN 142 HA -0.17 0.11 0.71 -0.75 4.76 4.66 3knfB1 ASN 142 HB2 -0.10 0.07 -0.26 -0.04 2.88 2.55 3knfB1 ASN 142 HB3 -0.05 -0.04 0.04 -0.04 2.79 2.70 3knfB1 ASN 142 HD21 0.02 0.01 -0.13 -0.04 7.03 6.88 3knfB1 ASN 142 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 3knfB1 ILE 143 H -0.04 0.17 0.03 -0.55 8.25 7.86 3knfB1 ILE 143 HA -0.02 0.29 0.68 -0.75 4.18 4.38 3knfB1 ILE 143 HB 0.05 0.02 0.02 -0.04 1.89 1.94 3knfB1 ILE 143 HG12 -0.06 -0.05 -0.14 -0.04 1.49 1.20 3knfB1 ILE 143 HG13 -0.04 -0.03 -0.03 -0.04 1.21 1.06 3knfB1 ILE 143 HG23 -0.01 0.01 -0.32 -0.04 0.93 0.57 3knfB1 ILE 143 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 3knfB1 ASP 144 H 0.00 0.64 0.29 -0.55 8.40 8.79 3knfB1 ASP 144 HA 0.02 0.10 0.70 -0.75 4.63 4.70 3knfB1 ASP 144 HB2 0.01 -0.04 0.21 -0.04 2.71 2.84 3knfB1 ASP 144 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 3knfB1 VAL 145 H 0.03 0.23 0.12 -0.55 8.24 8.07 3knfB1 VAL 145 HA 0.04 0.23 1.09 -0.75 4.13 4.73 3knfB1 VAL 145 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 3knfB1 VAL 145 HG13 0.08 -0.02 -0.25 -0.04 0.97 0.75 3knfB1 VAL 145 HG23 0.10 0.04 -0.34 -0.04 0.95 0.71 3knfB1 THR 146 H 0.03 0.51 0.07 -0.55 8.28 8.35 3knfB1 THR 146 HA 0.02 0.14 0.72 -0.75 4.39 4.53 3knfB1 THR 146 HB 0.03 -0.12 0.13 -0.04 4.32 4.32 3knfB1 THR 146 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 3knfB1 ASN 147 H 0.03 0.42 -0.04 -0.55 8.53 8.39 3knfB1 ASN 147 HA 0.04 0.14 0.50 -0.75 4.76 4.69 3knfB1 ASN 147 HB2 0.02 0.02 0.14 -0.04 2.88 3.02 3knfB1 ASN 147 HB3 0.02 -0.07 -0.06 -0.04 2.79 2.64 3knfB1 ASN 147 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 3knfB1 ASN 147 HD22 0.02 0.11 0.10 -0.04 7.74 7.93 3knfB1 ASP 148 H 0.04 0.67 0.21 -0.55 8.40 8.77 3knfB1 ASP 148 HA 0.03 0.19 0.95 -0.75 4.63 5.05 3knfB1 ASP 148 HB2 0.07 0.00 -0.13 -0.04 2.71 2.61 3knfB1 ASP 148 HB3 0.08 -0.04 -0.20 -0.04 2.70 2.51 3knfB1 GLY 149 H 0.01 0.23 -0.10 -0.55 8.43 8.02 3knfB1 GLY 149 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 3knfB1 GLY 149 HA3 -0.00 0.19 0.54 -0.51 4.01 4.23 3knfB1 PRO 150 HA 0.01 0.03 -0.23 -0.51 4.44 3.74 3knfB1 PRO 150 HB2 0.01 -0.03 -0.06 -0.04 2.28 2.16 3knfB1 PRO 150 HB3 0.01 0.02 -0.02 -0.04 2.02 1.98 3knfB1 PRO 150 HG2 0.01 0.02 -0.05 -0.04 2.03 1.96 3knfB1 PRO 150 HG3 0.00 0.03 0.02 -0.04 2.03 2.05 3knfB1 PRO 150 HD2 0.01 0.13 0.39 -0.04 3.68 4.18 3knfB1 PRO 150 HD3 0.01 0.09 0.07 -0.04 3.65 3.77 3knfB1 VAL 151 H 0.01 0.16 -0.05 -0.55 8.24 7.81 3knfB1 VAL 151 HA 0.06 0.17 0.72 -0.75 4.13 4.33 3knfB1 VAL 151 HB -0.02 -0.16 0.25 -0.04 2.12 2.14 3knfB1 VAL 151 HG13 0.21 0.02 -0.00 -0.04 0.97 1.16 3knfB1 VAL 151 HG23 -0.02 0.08 -0.22 -0.04 0.95 0.75 3knfB1 THR 152 H 0.01 0.21 0.10 -0.55 8.28 8.06 3knfB1 THR 152 HA 0.02 0.56 1.27 -0.75 4.39 5.49 3knfB1 THR 152 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 3knfB1 THR 152 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 3knfB1 ILE 153 H 0.03 0.49 0.34 -0.55 8.25 8.56 3knfB1 ILE 153 HA 0.01 0.19 0.98 -0.75 4.18 4.62 3knfB1 ILE 153 HB 0.00 -0.04 0.06 -0.04 1.89 1.87 3knfB1 ILE 153 HG12 -0.09 0.01 -0.07 -0.04 1.49 1.31 3knfB1 ILE 153 HG13 -0.07 0.07 -0.03 -0.04 1.21 1.14 3knfB1 ILE 153 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.72 3knfB1 ILE 153 HD13 -0.02 -0.04 -0.33 -0.04 0.88 0.45 3knfB1 TYR 154 H 0.11 0.22 0.18 -0.55 8.29 8.25 3knfB1 TYR 154 HA -0.00 0.32 1.05 -0.75 4.56 5.17 3knfB1 TYR 154 HB2 -0.03 -0.01 -0.06 -0.04 3.06 2.91 3knfB1 TYR 154 HB3 -0.03 0.01 0.08 -0.04 2.98 3.00 3knfB1 TYR 154 HD2 -0.03 -0.02 -0.14 -0.04 7.15 6.92 3knfB1 TYR 154 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.65 3knfB1 ILE 155 H -0.55 0.31 0.26 -0.55 8.25 7.72 3knfB1 ILE 155 HA -0.14 0.18 0.84 -0.75 4.18 4.32 3knfB1 ILE 155 HB -0.09 0.01 0.04 -0.04 1.89 1.80 3knfB1 ILE 155 HG12 -0.02 0.01 -0.09 -0.04 1.49 1.35 3knfB1 ILE 155 HG13 0.04 0.03 0.01 -0.04 1.21 1.25 3knfB1 ILE 155 HG23 0.05 -0.01 -0.31 -0.04 0.93 0.61 3knfB1 ILE 155 HD13 -0.03 0.10 -0.48 -0.04 0.88 0.44 3knfB1 ASP 156 H -0.11 0.24 0.07 -0.55 8.40 8.05 3knfB1 ASP 156 HA -0.15 0.33 1.05 -0.75 4.63 5.11 3knfB1 ASP 156 HB2 -0.11 0.01 -0.08 -0.04 2.71 2.49 3knfB1 ASP 156 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 3knfB1 THR 157 H -0.07 0.83 0.26 -0.55 8.28 8.75 3knfB1 THR 157 HA -0.20 0.03 0.26 -0.75 4.39 3.73 3knfB1 THR 157 HB -0.21 -0.03 0.11 -0.04 4.32 4.15 3knfB1 THR 157 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 3knfB1 HIS 158 H -0.11 0.17 -0.14 -0.55 8.41 7.79 3knfB1 HIS 158 HA -0.08 0.10 0.44 -0.75 4.63 4.33 3knfB1 HIS 158 HB2 -0.04 -0.00 -0.00 -0.04 3.26 3.18 3knfB1 HIS 158 HB3 -0.07 0.01 0.10 -0.04 3.20 3.20 3knfB1 HIS 158 HD2 0.02 0.03 -0.01 -0.04 6.97 6.95 3knfB1 HIS 158 HE1 -0.24 0.16 -0.04 -0.04 7.75 7.58 3knfB1 ASP 159 H -0.04 0.49 -0.60 -0.55 8.40 7.71 3knfB1 ASP 159 HA 0.01 0.08 0.57 -0.75 4.63 4.53 3knfB1 ASP 159 HB2 -0.02 0.30 0.16 -0.04 2.71 3.11 3knfB1 ASP 159 HB3 -0.02 -0.05 0.11 -0.04 2.70 2.70 3knfB1 ILE 160 H -0.10 0.43 -0.28 -0.55 8.25 7.75 3knfB1 ILE 160 HA -0.08 0.14 1.01 -0.75 4.18 4.49 3knfB1 ILE 160 HB -0.35 0.09 0.04 -0.04 1.89 1.62 3knfB1 ILE 160 HG12 -0.10 0.04 -0.11 -0.04 1.49 1.29 3knfB1 ILE 160 HG13 -0.12 -0.09 -0.64 -0.04 1.21 0.31 3knfB1 ILE 160 HG23 -0.22 -0.01 -0.09 -0.04 0.93 0.56 3knfB1 ILE 160 HD13 -0.24 -0.02 -0.08 -0.04 0.88 0.50 3knfB1 ASN 161 H -0.07 0.13 0.06 -0.55 8.53 8.10 3knfB1 ASN 161 HA -0.04 0.05 0.16 -0.75 4.76 4.18 3knfB1 ASN 161 HB2 -0.07 0.01 -0.07 -0.04 2.88 2.70 3knfB1 ASN 161 HB3 -0.04 0.02 0.05 -0.04 2.79 2.78 3knfB1 ASN 161 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 3knfB1 ASN 161 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70