============================================================================= 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 3 1.000 -32.310 80.104 6.058 -99.200 -91.000 PHE 25 1.000 -28.448 79.165 3.062 -99.200 -91.000 PHE 83 1.000 -20.152 87.427 7.209 -99.200 -91.000 PHE 101 1.000 -2.943 59.282 -19.589 -99.200 -91.000 TYR 113 0.840 -8.523 56.107 -3.767 -99.200 -91.000 HIS 114 0.900 -3.931 58.518 -4.214 -99.200 -91.000 HIS 134 0.900 -15.222 78.005 14.838 -99.200 -91.000 PHE 158 1.000 -16.026 60.117 -15.143 -99.200 -91.000 TYR 160 0.840 -10.703 55.539 -8.854 -99.200 -91.000 TYR 161 0.840 -19.026 62.534 -8.678 -99.200 -91.000 TYR 171 0.840 -17.457 63.080 7.897 -99.200 -91.000 PHE 182 1.000 -20.857 68.159 20.901 -99.200 -91.000 PHE 198 1.000 -20.445 67.058 -11.696 -99.200 -91.000 PHE 212 1.000 -25.811 64.204 -19.565 -99.200 -91.000 TYR 213 0.840 -26.961 70.264 -19.238 -99.200 -91.000 PHE 215 1.000 -30.722 60.431 -25.135 -99.200 -91.000 HIS 219 0.900 -34.512 60.159 -24.847 -99.200 -91.000 HIS 233 0.900 -35.484 72.346 -10.503 -99.200 -91.000 PHE 240 1.000 -37.963 71.408 4.417 -99.200 -91.000 PHE 248 1.000 -36.178 69.680 16.293 -99.200 -91.000 TYR 249 0.840 -38.778 63.836 14.983 -99.200 -91.000 HIS 270 0.900 -33.882 48.154 -23.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkqA1 PRO 2 HA 0.00 -0.03 0.17 -0.51 4.44 4.07 1xkqA1 PRO 2 HB2 -0.02 -0.01 -0.07 -0.04 2.28 2.14 1xkqA1 PRO 2 HB3 -0.01 -0.02 0.04 -0.04 2.02 2.00 1xkqA1 PRO 2 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.94 1xkqA1 PRO 2 HG3 -0.01 -0.02 0.01 -0.04 2.03 1.98 1xkqA1 PRO 2 HD2 0.02 -0.02 0.07 -0.04 3.68 3.71 1xkqA1 PRO 2 HD3 0.01 0.03 0.03 -0.04 3.65 3.68 1xkqA1 ARG 3 H -0.04 0.15 0.13 -0.55 8.46 8.14 1xkqA1 ARG 3 HA -0.22 0.03 0.41 -0.75 4.34 3.80 1xkqA1 ARG 3 HB2 -0.29 0.01 0.10 -0.04 1.90 1.67 1xkqA1 ARG 3 HB3 -0.65 -0.01 0.03 -0.04 1.80 1.13 1xkqA1 ARG 3 HG2 -0.12 -0.01 0.05 -0.04 1.67 1.54 1xkqA1 ARG 3 HG3 -0.06 0.00 0.11 -0.04 1.67 1.68 1xkqA1 ARG 3 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 1xkqA1 ARG 3 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 1xkqA1 PHE 4 H 0.08 0.49 -0.10 -0.55 8.34 8.25 1xkqA1 PHE 4 HA 0.05 0.23 0.78 -0.75 4.62 4.92 1xkqA1 PHE 4 HB2 0.14 0.04 -0.09 -0.04 3.15 3.19 1xkqA1 PHE 4 HB3 0.11 -0.05 0.03 -0.04 3.06 3.11 1xkqA1 PHE 4 HD2 0.10 0.03 -0.08 -0.04 7.28 7.29 1xkqA1 PHE 4 HE2 0.04 0.04 -0.26 -0.04 7.38 7.15 1xkqA1 PHE 4 HZ 0.05 0.23 -0.10 -0.04 7.32 7.45 1xkqA1 SER 5 H 0.02 0.31 -0.39 -0.55 8.46 7.85 1xkqA1 SER 5 HA 0.04 0.18 0.42 -0.75 4.49 4.38 1xkqA1 SER 5 HB2 0.00 0.06 0.09 -0.04 3.95 4.06 1xkqA1 SER 5 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 1xkqA1 ASN 6 H 0.01 0.26 0.23 -0.55 8.53 8.48 1xkqA1 ASN 6 HA -0.01 -0.02 0.33 -0.75 4.76 4.31 1xkqA1 ASN 6 HB2 0.01 0.30 -0.05 -0.04 2.88 3.09 1xkqA1 ASN 6 HB3 0.01 -0.03 0.24 -0.04 2.79 2.97 1xkqA1 ASN 6 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1xkqA1 ASN 6 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 1xkqA1 LYS 7 H 0.01 0.33 -0.07 -0.55 8.42 8.14 1xkqA1 LYS 7 HA 0.01 0.16 0.82 -0.75 4.32 4.55 1xkqA1 LYS 7 HB2 0.16 0.25 -0.12 -0.04 1.87 2.12 1xkqA1 LYS 7 HB3 0.06 -0.10 -0.14 -0.04 1.79 1.57 1xkqA1 LYS 7 HG2 0.24 -0.02 -0.07 -0.04 1.46 1.57 1xkqA1 LYS 7 HG3 0.08 -0.04 -0.00 -0.04 1.46 1.46 1xkqA1 LYS 7 HD2 0.04 0.21 -0.36 -0.04 1.69 1.54 1xkqA1 LYS 7 HD3 0.07 0.10 -0.40 -0.04 1.68 1.41 1xkqA1 LYS 7 HE2 0.07 -0.05 -0.01 -0.04 2.99 2.96 1xkqA1 LYS 7 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 1xkqA1 THR 8 H -0.06 0.15 0.11 -0.55 8.28 7.93 1xkqA1 THR 8 HA -0.28 0.32 1.08 -0.75 4.39 4.75 1xkqA1 THR 8 HB -0.06 0.03 -0.00 -0.04 4.32 4.25 1xkqA1 THR 8 HG23 -0.15 0.01 -0.15 -0.04 1.22 0.89 1xkqA1 VAL 9 H -0.27 0.78 0.34 -0.55 8.24 8.54 1xkqA1 VAL 9 HA -0.24 0.27 1.21 -0.75 4.13 4.61 1xkqA1 VAL 9 HB -0.55 0.01 0.03 -0.04 2.12 1.56 1xkqA1 VAL 9 HG13 -0.84 -0.04 -0.32 -0.04 0.97 -0.27 1xkqA1 VAL 9 HG23 -0.77 0.02 -0.27 -0.04 0.95 -0.11 1xkqA1 ILE 10 H -0.13 0.65 0.38 -0.55 8.25 8.60 1xkqA1 ILE 10 HA -0.03 0.15 0.99 -0.75 4.18 4.53 1xkqA1 ILE 10 HB -0.03 -0.02 0.25 -0.04 1.89 2.04 1xkqA1 ILE 10 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 1xkqA1 ILE 10 HG13 -0.01 0.03 -0.11 -0.04 1.21 1.07 1xkqA1 ILE 10 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.65 1xkqA1 ILE 10 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1xkqA1 ILE 11 H -0.02 0.65 0.24 -0.55 8.25 8.57 1xkqA1 ILE 11 HA -0.01 0.20 1.09 -0.75 4.18 4.71 1xkqA1 ILE 11 HB 0.02 -0.02 0.22 -0.04 1.89 2.06 1xkqA1 ILE 11 HG12 0.12 -0.04 -0.18 -0.04 1.49 1.34 1xkqA1 ILE 11 HG13 -0.05 0.05 -0.25 -0.04 1.21 0.92 1xkqA1 ILE 11 HG23 0.05 0.04 -0.07 -0.04 0.93 0.91 1xkqA1 ILE 11 HD13 -0.11 -0.00 -0.22 -0.04 0.88 0.51 1xkqA1 THR 12 H 0.01 0.50 0.24 -0.55 8.28 8.48 1xkqA1 THR 12 HA 0.02 0.08 0.54 -0.75 4.39 4.28 1xkqA1 THR 12 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 1xkqA1 THR 12 HG23 0.01 0.07 -0.00 -0.04 1.22 1.26 1xkqA1 GLY 13 H 0.02 0.14 0.20 -0.55 8.43 8.24 1xkqA1 GLY 13 HA2 0.03 -0.06 0.47 -0.51 4.01 3.94 1xkqA1 GLY 13 HA3 0.04 0.01 0.42 -0.51 4.01 3.98 1xkqA1 SER 14 H 0.03 0.42 0.08 -0.55 8.46 8.44 1xkqA1 SER 14 HA 0.03 -0.01 0.49 -0.75 4.49 4.25 1xkqA1 SER 14 HB2 0.03 -0.00 0.11 -0.04 3.95 4.05 1xkqA1 SER 14 HB3 0.04 0.16 -0.04 -0.04 3.93 4.04 1xkqA1 SER 15 H 0.03 0.07 -0.33 -0.55 8.46 7.68 1xkqA1 SER 15 HA 0.02 0.29 0.60 -0.75 4.49 4.65 1xkqA1 SER 15 HB2 0.01 -0.04 -0.09 -0.04 3.95 3.79 1xkqA1 SER 15 HB3 0.02 0.03 -0.20 -0.04 3.93 3.73 1xkqA1 ASN 16 H 0.03 0.27 -0.31 -0.55 8.53 7.97 1xkqA1 ASN 16 HA 0.03 0.13 0.35 -0.75 4.76 4.52 1xkqA1 ASN 16 HB2 0.02 0.14 -0.42 -0.04 2.88 2.58 1xkqA1 ASN 16 HB3 0.04 -0.05 -0.12 -0.04 2.79 2.62 1xkqA1 ASN 16 HD21 0.03 0.03 0.07 -0.04 7.03 7.12 1xkqA1 ASN 16 HD22 0.03 0.02 0.02 -0.04 7.74 7.76 1xkqA1 GLY 17 H 0.03 0.17 0.15 -0.55 8.43 8.23 1xkqA1 GLY 17 HA2 0.03 0.11 0.42 -0.51 4.01 4.06 1xkqA1 GLY 17 HA3 0.05 -0.05 0.45 -0.51 4.01 3.95 1xkqA1 ILE 18 H 0.04 0.14 0.21 -0.55 8.25 8.09 1xkqA1 ILE 18 HA 0.01 0.03 0.44 -0.75 4.18 3.90 1xkqA1 ILE 18 HB 0.04 0.07 0.12 -0.04 1.89 2.07 1xkqA1 ILE 18 HG12 0.02 -0.10 0.10 -0.04 1.49 1.47 1xkqA1 ILE 18 HG13 0.01 0.12 0.02 -0.04 1.21 1.32 1xkqA1 ILE 18 HG23 0.02 0.04 -0.12 -0.04 0.93 0.82 1xkqA1 ILE 18 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1xkqA1 GLY 19 H 0.04 0.18 -0.00 -0.55 8.43 8.10 1xkqA1 GLY 19 HA2 0.05 0.06 0.34 -0.51 4.01 3.95 1xkqA1 GLY 19 HA3 0.04 0.38 0.23 -0.51 4.01 4.15 1xkqA1 ARG 20 H 0.03 0.25 -0.47 -0.55 8.46 7.72 1xkqA1 ARG 20 HA 0.03 0.24 0.41 -0.75 4.34 4.27 1xkqA1 ARG 20 HB2 0.02 -0.09 -0.27 -0.04 1.90 1.51 1xkqA1 ARG 20 HB3 0.02 0.05 -0.15 -0.04 1.80 1.67 1xkqA1 ARG 20 HG2 0.01 0.03 -0.40 -0.04 1.67 1.27 1xkqA1 ARG 20 HG3 0.02 0.07 -0.08 -0.04 1.67 1.63 1xkqA1 ARG 20 HD2 0.01 -0.12 -0.11 -0.04 3.22 2.96 1xkqA1 ARG 20 HD3 0.01 0.05 -0.13 -0.04 3.22 3.11 1xkqA1 THR 21 H 0.01 0.36 -0.13 -0.55 8.28 7.97 1xkqA1 THR 21 HA 0.00 0.08 0.32 -0.75 4.39 4.04 1xkqA1 THR 21 HB -0.03 -0.00 -0.09 -0.04 4.32 4.16 1xkqA1 THR 21 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 1xkqA1 THR 22 H 0.02 0.54 -0.23 -0.55 8.28 8.06 1xkqA1 THR 22 HA -0.05 -0.00 0.37 -0.75 4.39 3.96 1xkqA1 THR 22 HB 0.08 0.06 0.09 -0.04 4.32 4.52 1xkqA1 THR 22 HG23 0.19 0.01 -0.16 -0.04 1.22 1.22 1xkqA1 ALA 23 H 0.07 0.54 -0.19 -0.55 8.40 8.28 1xkqA1 ALA 23 HA 0.16 0.03 0.32 -0.75 4.34 4.09 1xkqA1 ALA 23 HB3 0.05 0.03 0.09 -0.04 1.41 1.55 1xkqA1 ILE 24 H 0.04 0.45 -0.25 -0.55 8.25 7.94 1xkqA1 ILE 24 HA 0.04 0.05 0.35 -0.75 4.18 3.86 1xkqA1 ILE 24 HB 0.01 0.04 0.13 -0.04 1.89 2.02 1xkqA1 ILE 24 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 1xkqA1 ILE 24 HG13 0.02 0.28 0.05 -0.04 1.21 1.52 1xkqA1 ILE 24 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 1xkqA1 ILE 24 HD13 0.01 -0.06 -0.15 -0.04 0.88 0.64 1xkqA1 LEU 25 H -0.01 0.62 -0.09 -0.55 8.37 8.34 1xkqA1 LEU 25 HA -0.01 0.02 0.36 -0.75 4.35 3.96 1xkqA1 LEU 25 HB2 -0.16 0.08 0.08 -0.04 1.64 1.59 1xkqA1 LEU 25 HB3 -0.11 -0.02 -0.06 -0.04 1.64 1.41 1xkqA1 LEU 25 HG -0.04 0.13 0.01 -0.04 1.64 1.70 1xkqA1 LEU 25 HD13 -0.06 -0.04 -0.13 -0.04 0.93 0.66 1xkqA1 LEU 25 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1xkqA1 PHE 26 H 0.05 0.55 -0.25 -0.55 8.34 8.14 1xkqA1 PHE 26 HA -0.10 0.01 0.34 -0.75 4.62 4.11 1xkqA1 PHE 26 HB2 -0.10 0.11 0.09 -0.04 3.15 3.21 1xkqA1 PHE 26 HB3 -0.13 0.03 -0.16 -0.04 3.06 2.75 1xkqA1 PHE 26 HD2 -0.43 0.01 -0.17 -0.04 7.28 6.65 1xkqA1 PHE 26 HE2 -0.84 -0.01 -0.17 -0.04 7.38 6.32 1xkqA1 PHE 26 HZ -0.27 0.04 -0.21 -0.04 7.32 6.84 1xkqA1 ALA 27 H 0.11 0.52 -0.17 -0.55 8.40 8.31 1xkqA1 ALA 27 HA 0.05 0.25 0.40 -0.75 4.34 4.28 1xkqA1 ALA 27 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1xkqA1 GLN 28 H 0.05 0.53 -0.14 -0.55 8.47 8.37 1xkqA1 GLN 28 HA 0.04 0.05 0.40 -0.75 4.36 4.10 1xkqA1 GLN 28 HB2 0.03 0.06 0.09 -0.04 2.15 2.29 1xkqA1 GLN 28 HB3 0.03 -0.06 0.07 -0.04 2.02 2.01 1xkqA1 GLN 28 HG2 0.02 0.00 0.02 -0.04 2.40 2.41 1xkqA1 GLN 28 HG3 0.02 0.29 0.04 -0.04 2.39 2.70 1xkqA1 GLN 28 HE21 0.01 -0.08 -0.04 -0.04 6.97 6.82 1xkqA1 GLN 28 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 1xkqA1 GLU 29 H 0.11 0.32 -0.66 -0.55 8.60 7.82 1xkqA1 GLU 29 HA 0.10 0.08 0.63 -0.75 4.29 4.34 1xkqA1 GLU 29 HB2 0.38 0.18 0.11 -0.04 2.09 2.72 1xkqA1 GLU 29 HB3 0.41 -0.28 0.17 -0.04 1.99 2.25 1xkqA1 GLU 29 HG2 0.09 0.36 0.01 -0.04 2.34 2.77 1xkqA1 GLU 29 HG3 0.28 -0.09 -0.06 -0.04 2.34 2.43 1xkqA1 GLY 30 H 0.08 0.49 -0.59 -0.55 8.43 7.86 1xkqA1 GLY 30 HA2 0.04 0.01 0.25 -0.51 4.01 3.80 1xkqA1 GLY 30 HA3 0.06 -0.02 0.45 -0.51 4.01 4.00 1xkqA1 ALA 31 H 0.12 0.37 -0.10 -0.55 8.40 8.24 1xkqA1 ALA 31 HA -0.00 0.13 0.74 -0.75 4.34 4.45 1xkqA1 ALA 31 HB3 0.02 -0.02 -0.10 -0.04 1.41 1.28 1xkqA1 ASN 32 H -0.24 0.59 0.42 -0.55 8.53 8.75 1xkqA1 ASN 32 HA -0.38 0.15 0.76 -0.75 4.76 4.54 1xkqA1 ASN 32 HB2 -0.77 -0.08 0.18 -0.04 2.88 2.16 1xkqA1 ASN 32 HB3 -2.60 0.00 0.00 -0.04 2.79 0.15 1xkqA1 ASN 32 HD21 -0.08 -0.01 -0.01 -0.04 7.03 6.90 1xkqA1 ASN 32 HD22 -0.25 -0.02 -0.08 -0.04 7.74 7.35 1xkqA1 VAL 33 H -0.17 0.79 0.35 -0.55 8.24 8.66 1xkqA1 VAL 33 HA -0.16 0.30 1.20 -0.75 4.13 4.72 1xkqA1 VAL 33 HB -0.01 0.00 0.03 -0.04 2.12 2.11 1xkqA1 VAL 33 HG13 -0.01 -0.05 -0.25 -0.04 0.97 0.62 1xkqA1 VAL 33 HG23 -0.07 0.03 -0.34 -0.04 0.95 0.52 1xkqA1 THR 34 H 0.01 0.65 0.39 -0.55 8.28 8.78 1xkqA1 THR 34 HA 0.14 0.25 1.06 -0.75 4.39 5.08 1xkqA1 THR 34 HB 0.06 -0.08 0.23 -0.04 4.32 4.49 1xkqA1 THR 34 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 1xkqA1 ILE 35 H 0.05 0.56 0.26 -0.55 8.25 8.57 1xkqA1 ILE 35 HA 0.02 0.18 0.96 -0.75 4.18 4.59 1xkqA1 ILE 35 HB 0.03 -0.06 -0.04 -0.04 1.89 1.77 1xkqA1 ILE 35 HG12 0.04 0.11 -0.10 -0.04 1.49 1.50 1xkqA1 ILE 35 HG13 0.03 -0.17 0.02 -0.04 1.21 1.04 1xkqA1 ILE 35 HG23 0.03 0.02 -0.14 -0.04 0.93 0.81 1xkqA1 ILE 35 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 1xkqA1 THR 36 H 0.02 0.19 0.26 -0.55 8.28 8.19 1xkqA1 THR 36 HA 0.01 0.29 0.78 -0.75 4.39 4.72 1xkqA1 THR 36 HB 0.01 0.14 -0.24 -0.04 4.32 4.20 1xkqA1 THR 36 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 1xkqA1 GLY 37 H 0.01 0.67 0.43 -0.55 8.43 9.00 1xkqA1 GLY 37 HA2 0.01 0.01 0.46 -0.51 4.01 3.99 1xkqA1 GLY 37 HA3 0.01 -0.02 0.46 -0.51 4.01 3.95 1xkqA1 ARG 38 H 0.01 0.06 0.20 -0.55 8.46 8.17 1xkqA1 ARG 38 HA 0.00 0.18 0.85 -0.75 4.34 4.62 1xkqA1 ARG 38 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 1xkqA1 ARG 38 HB3 -0.00 0.05 0.02 -0.04 1.80 1.83 1xkqA1 ARG 38 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.56 1xkqA1 ARG 38 HG3 0.00 0.09 -0.04 -0.04 1.67 1.68 1xkqA1 ARG 38 HD2 0.00 -0.03 0.07 -0.04 3.22 3.23 1xkqA1 ARG 38 HD3 -0.00 -0.02 0.08 -0.04 3.22 3.24 1xkqA1 SER 39 H 0.00 0.03 0.08 -0.55 8.46 8.02 1xkqA1 SER 39 HA 0.00 0.15 0.60 -0.75 4.49 4.48 1xkqA1 SER 39 HB2 0.00 0.08 0.14 -0.04 3.95 4.13 1xkqA1 SER 39 HB3 0.01 -0.01 0.21 -0.04 3.93 4.10 1xkqA1 SER 40 H 0.00 0.32 0.25 -0.55 8.46 8.48 1xkqA1 SER 40 HA 0.00 0.08 0.28 -0.75 4.49 4.10 1xkqA1 SER 40 HB2 0.00 0.07 0.01 -0.04 3.95 3.99 1xkqA1 SER 40 HB3 0.00 0.09 0.11 -0.04 3.93 4.08 1xkqA1 GLU 41 H 0.00 0.06 -0.19 -0.55 8.60 7.93 1xkqA1 GLU 41 HA 0.01 0.17 0.46 -0.75 4.29 4.17 1xkqA1 GLU 41 HB2 0.00 -0.08 0.08 -0.04 2.09 2.05 1xkqA1 GLU 41 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 1xkqA1 GLU 41 HG2 0.00 -0.07 0.04 -0.04 2.34 2.28 1xkqA1 GLU 41 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 1xkqA1 ARG 42 H 0.01 0.06 -0.14 -0.55 8.46 7.84 1xkqA1 ARG 42 HA 0.01 0.10 0.52 -0.75 4.34 4.22 1xkqA1 ARG 42 HB2 0.01 -0.07 0.15 -0.04 1.90 1.95 1xkqA1 ARG 42 HB3 0.01 0.36 0.17 -0.04 1.80 2.30 1xkqA1 ARG 42 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 1xkqA1 ARG 42 HG3 0.01 -0.08 0.05 -0.04 1.67 1.60 1xkqA1 ARG 42 HD2 0.02 0.09 0.10 -0.04 3.22 3.39 1xkqA1 ARG 42 HD3 0.01 0.00 0.04 -0.04 3.22 3.24 1xkqA1 LEU 43 H 0.01 0.41 -0.26 -0.55 8.37 7.99 1xkqA1 LEU 43 HA 0.02 0.04 0.33 -0.75 4.35 3.98 1xkqA1 LEU 43 HB2 0.01 -0.05 -0.16 -0.04 1.64 1.40 1xkqA1 LEU 43 HB3 0.01 0.09 -0.05 -0.04 1.64 1.65 1xkqA1 LEU 43 HG 0.01 0.04 -0.30 -0.04 1.64 1.36 1xkqA1 LEU 43 HD13 0.02 -0.02 -0.38 -0.04 0.93 0.51 1xkqA1 LEU 43 HD23 0.01 -0.01 -0.31 -0.04 0.89 0.54 1xkqA1 GLU 44 H 0.01 0.42 -0.27 -0.55 8.60 8.21 1xkqA1 GLU 44 HA 0.01 0.05 0.39 -0.75 4.29 3.98 1xkqA1 GLU 44 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1xkqA1 GLU 44 HB3 0.01 0.11 0.12 -0.04 1.99 2.19 1xkqA1 GLU 44 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 1xkqA1 GLU 44 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.14 1xkqA1 GLU 45 H 0.01 0.30 -0.32 -0.55 8.60 8.04 1xkqA1 GLU 45 HA 0.01 0.03 0.38 -0.75 4.29 3.95 1xkqA1 GLU 45 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 1xkqA1 GLU 45 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1xkqA1 GLU 45 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1xkqA1 GLU 45 HG3 0.01 0.35 0.24 -0.04 2.34 2.90 1xkqA1 THR 46 H 0.02 0.43 -0.25 -0.55 8.28 7.93 1xkqA1 THR 46 HA 0.02 -0.03 0.32 -0.75 4.39 3.95 1xkqA1 THR 46 HB 0.02 0.17 0.14 -0.04 4.32 4.61 1xkqA1 THR 46 HG23 0.03 0.01 -0.09 -0.04 1.22 1.12 1xkqA1 ARG 47 H 0.02 0.34 -0.28 -0.55 8.46 7.99 1xkqA1 ARG 47 HA 0.02 0.05 0.36 -0.75 4.34 4.02 1xkqA1 ARG 47 HB2 0.02 -0.00 0.06 -0.04 1.90 1.94 1xkqA1 ARG 47 HB3 0.02 0.08 0.12 -0.04 1.80 1.97 1xkqA1 ARG 47 HG2 0.02 -0.01 -0.12 -0.04 1.67 1.51 1xkqA1 ARG 47 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 1xkqA1 ARG 47 HD2 0.03 0.07 -0.05 -0.04 3.22 3.23 1xkqA1 ARG 47 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 1xkqA1 GLN 48 H 0.01 0.65 -0.05 -0.55 8.47 8.54 1xkqA1 GLN 48 HA 0.01 -0.01 0.41 -0.75 4.36 4.02 1xkqA1 GLN 48 HB2 0.01 0.09 0.18 -0.04 2.15 2.39 1xkqA1 GLN 48 HB3 0.01 -0.03 -0.00 -0.04 2.02 1.96 1xkqA1 GLN 48 HG2 0.01 0.12 0.03 -0.04 2.40 2.52 1xkqA1 GLN 48 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.30 1xkqA1 GLN 48 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1xkqA1 GLN 48 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1xkqA1 ILE 49 H 0.01 0.54 -0.18 -0.55 8.25 8.08 1xkqA1 ILE 49 HA 0.01 -0.00 0.29 -0.75 4.18 3.72 1xkqA1 ILE 49 HB 0.01 0.15 0.06 -0.04 1.89 2.07 1xkqA1 ILE 49 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.40 1xkqA1 ILE 49 HG13 0.01 0.25 0.07 -0.04 1.21 1.50 1xkqA1 ILE 49 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1xkqA1 ILE 49 HD13 0.01 -0.05 -0.09 -0.04 0.88 0.71 1xkqA1 ILE 50 H 0.02 0.35 -0.37 -0.55 8.25 7.69 1xkqA1 ILE 50 HA 0.02 0.04 0.42 -0.75 4.18 3.90 1xkqA1 ILE 50 HB 0.03 0.09 0.12 -0.04 1.89 2.09 1xkqA1 ILE 50 HG12 0.03 -0.06 -0.04 -0.04 1.49 1.38 1xkqA1 ILE 50 HG13 0.02 0.21 0.04 -0.04 1.21 1.44 1xkqA1 ILE 50 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.77 1xkqA1 ILE 50 HD13 0.03 -0.03 -0.18 -0.04 0.88 0.66 1xkqA1 LEU 51 H 0.02 0.59 0.01 -0.55 8.37 8.44 1xkqA1 LEU 51 HA 0.02 0.26 0.50 -0.75 4.35 4.38 1xkqA1 LEU 51 HB2 0.02 0.01 0.18 -0.04 1.64 1.80 1xkqA1 LEU 51 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 1xkqA1 LEU 51 HG 0.02 0.18 0.00 -0.04 1.64 1.80 1xkqA1 LEU 51 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.83 1xkqA1 LEU 51 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1xkqA1 LYS 52 H 0.01 0.86 -0.01 -0.55 8.42 8.73 1xkqA1 LYS 52 HA 0.01 0.01 0.41 -0.75 4.32 4.00 1xkqA1 LYS 52 HB2 0.01 0.09 0.05 -0.04 1.87 1.98 1xkqA1 LYS 52 HB3 0.01 -0.06 0.18 -0.04 1.79 1.87 1xkqA1 LYS 52 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1xkqA1 LYS 52 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 1xkqA1 LYS 52 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1xkqA1 LYS 52 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1xkqA1 LYS 52 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.83 1xkqA1 LYS 52 HE3 0.01 -0.07 -0.15 -0.04 2.99 2.74 1xkqA1 SER 53 H 0.01 0.22 -1.31 -0.55 8.46 6.84 1xkqA1 SER 53 HA 0.01 0.10 0.83 -0.75 4.49 4.68 1xkqA1 SER 53 HB2 0.01 0.09 -0.00 -0.04 3.95 4.01 1xkqA1 SER 53 HB3 0.02 0.27 0.09 -0.04 3.93 4.27 1xkqA1 GLY 54 H 0.01 0.58 0.17 -0.55 8.43 8.66 1xkqA1 GLY 54 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 1xkqA1 GLY 54 HA3 0.01 0.14 0.77 -0.51 4.01 4.43 1xkqA1 VAL 55 H 0.02 0.21 0.04 -0.55 8.24 7.96 1xkqA1 VAL 55 HA 0.02 0.09 0.63 -0.75 4.13 4.12 1xkqA1 VAL 55 HB 0.02 0.08 -0.10 -0.04 2.12 2.08 1xkqA1 VAL 55 HG13 0.03 0.02 -0.20 -0.04 0.97 0.78 1xkqA1 VAL 55 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 1xkqA1 SER 56 H 0.02 0.17 0.18 -0.55 8.46 8.29 1xkqA1 SER 56 HA 0.02 0.06 0.44 -0.75 4.49 4.26 1xkqA1 SER 56 HB2 0.02 0.11 0.15 -0.04 3.95 4.18 1xkqA1 SER 56 HB3 0.03 0.04 0.13 -0.04 3.93 4.09 1xkqA1 GLU 57 H 0.03 0.15 0.19 -0.55 8.60 8.42 1xkqA1 GLU 57 HA 0.04 0.12 0.40 -0.75 4.29 4.09 1xkqA1 GLU 57 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1xkqA1 GLU 57 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 1xkqA1 GLU 57 HG2 0.02 0.02 0.07 -0.04 2.34 2.40 1xkqA1 GLU 57 HG3 0.02 0.01 0.12 -0.04 2.34 2.45 1xkqA1 LYS 58 H 0.05 0.00 -0.41 -0.55 8.42 7.51 1xkqA1 LYS 58 HA 0.07 0.17 0.56 -0.75 4.32 4.36 1xkqA1 LYS 58 HB2 0.05 -0.07 0.04 -0.04 1.87 1.85 1xkqA1 LYS 58 HB3 0.08 0.09 0.04 -0.04 1.79 1.97 1xkqA1 LYS 58 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 1xkqA1 LYS 58 HG3 0.03 0.07 0.05 -0.04 1.46 1.57 1xkqA1 LYS 58 HD2 0.03 -0.13 -0.18 -0.04 1.69 1.37 1xkqA1 LYS 58 HD3 0.02 -0.03 0.00 -0.04 1.68 1.64 1xkqA1 LYS 58 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1xkqA1 LYS 58 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1xkqA1 GLN 59 H 0.08 0.47 -0.31 -0.55 8.47 8.16 1xkqA1 GLN 59 HA 0.10 0.14 0.69 -0.75 4.36 4.54 1xkqA1 GLN 59 HB2 0.03 0.11 0.03 -0.04 2.15 2.28 1xkqA1 GLN 59 HB3 -0.02 0.13 0.17 -0.04 2.02 2.26 1xkqA1 GLN 59 HG2 0.04 -0.17 -0.05 -0.04 2.40 2.17 1xkqA1 GLN 59 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 1xkqA1 GLN 59 HE21 0.03 0.03 -0.05 -0.04 6.97 6.93 1xkqA1 GLN 59 HE22 0.06 -0.11 -0.21 -0.04 7.69 7.38 1xkqA1 VAL 60 H 0.15 0.30 -0.43 -0.55 8.24 7.71 1xkqA1 VAL 60 HA 0.17 0.31 1.10 -0.75 4.13 4.96 1xkqA1 VAL 60 HB 0.07 0.01 0.06 -0.04 2.12 2.22 1xkqA1 VAL 60 HG13 0.06 -0.05 -0.16 -0.04 0.97 0.78 1xkqA1 VAL 60 HG23 0.05 0.02 -0.23 -0.04 0.95 0.74 1xkqA1 ASN 61 H 0.19 0.68 0.34 -0.55 8.53 9.20 1xkqA1 ASN 61 HA -0.00 0.15 0.88 -0.75 4.76 5.04 1xkqA1 ASN 61 HB2 -0.25 0.10 -0.12 -0.04 2.88 2.57 1xkqA1 ASN 61 HB3 0.13 -0.05 0.14 -0.04 2.79 2.97 1xkqA1 ASN 61 HD21 -0.07 -0.07 -0.31 -0.04 7.03 6.54 1xkqA1 ASN 61 HD22 -0.02 -0.03 -0.16 -0.04 7.74 7.49 1xkqA1 SER 62 H 0.01 0.22 0.08 -0.55 8.46 8.22 1xkqA1 SER 62 HA 0.02 0.19 0.82 -0.75 4.49 4.77 1xkqA1 SER 62 HB2 0.02 0.03 -0.01 -0.04 3.95 3.95 1xkqA1 SER 62 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 1xkqA1 VAL 63 H 0.01 0.66 0.33 -0.55 8.24 8.70 1xkqA1 VAL 63 HA -0.01 0.17 0.94 -0.75 4.13 4.48 1xkqA1 VAL 63 HB -0.00 -0.04 0.02 -0.04 2.12 2.05 1xkqA1 VAL 63 HG13 -0.01 -0.03 -0.35 -0.04 0.97 0.54 1xkqA1 VAL 63 HG23 -0.02 0.05 -0.33 -0.04 0.95 0.61 1xkqA1 VAL 64 H -0.00 0.22 0.11 -0.55 8.24 8.02 1xkqA1 VAL 64 HA 0.00 0.23 0.81 -0.75 4.13 4.41 1xkqA1 VAL 64 HB -0.00 0.01 0.17 -0.04 2.12 2.26 1xkqA1 VAL 64 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1xkqA1 VAL 64 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 1xkqA1 ALA 65 H 0.00 0.58 0.27 -0.55 8.40 8.70 1xkqA1 ALA 65 HA -0.00 0.07 0.45 -0.75 4.34 4.10 1xkqA1 ALA 65 HB3 -0.00 0.04 -0.17 -0.04 1.41 1.23 1xkqA1 ASP 66 H -0.00 0.20 0.11 -0.55 8.40 8.16 1xkqA1 ASP 66 HA -0.00 0.11 0.74 -0.75 4.63 4.73 1xkqA1 ASP 66 HB2 -0.01 0.09 0.07 -0.04 2.71 2.83 1xkqA1 ASP 66 HB3 -0.01 -0.04 0.21 -0.04 2.70 2.82 1xkqA1 VAL 67 H 0.00 0.20 0.07 -0.55 8.24 7.95 1xkqA1 VAL 67 HA 0.00 0.13 0.24 -0.75 4.13 3.75 1xkqA1 VAL 67 HB 0.01 -0.04 0.03 -0.04 2.12 2.07 1xkqA1 VAL 67 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1xkqA1 VAL 67 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 1xkqA1 THR 68 H -0.00 -0.06 -0.50 -0.55 8.28 7.17 1xkqA1 THR 68 HA -0.01 0.27 0.68 -0.75 4.39 4.57 1xkqA1 THR 68 HB -0.02 0.05 0.01 -0.04 4.32 4.33 1xkqA1 THR 68 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 1xkqA1 THR 69 H -0.01 0.28 -0.18 -0.55 8.28 7.82 1xkqA1 THR 69 HA -0.01 0.27 0.88 -0.75 4.39 4.77 1xkqA1 THR 69 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 1xkqA1 THR 69 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1xkqA1 GLU 70 H -0.01 0.20 0.16 -0.55 8.60 8.40 1xkqA1 GLU 70 HA -0.00 0.15 0.36 -0.75 4.29 4.04 1xkqA1 GLU 70 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 1xkqA1 GLU 70 HB3 -0.00 0.08 0.02 -0.04 1.99 2.04 1xkqA1 GLU 70 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.36 1xkqA1 GLU 70 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 1xkqA1 ASP 71 H -0.01 0.06 -0.12 -0.55 8.40 7.79 1xkqA1 ASP 71 HA -0.01 0.15 0.40 -0.75 4.63 4.41 1xkqA1 ASP 71 HB2 -0.01 0.05 0.08 -0.04 2.71 2.79 1xkqA1 ASP 71 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.64 1xkqA1 GLY 72 H -0.01 0.05 -0.23 -0.55 8.43 7.70 1xkqA1 GLY 72 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 1xkqA1 GLY 72 HA3 -0.00 0.16 0.23 -0.51 4.01 3.88 1xkqA1 GLN 73 H -0.00 0.51 -0.23 -0.55 8.47 8.19 1xkqA1 GLN 73 HA 0.00 -0.00 0.36 -0.75 4.36 3.97 1xkqA1 GLN 73 HB2 0.00 0.08 0.08 -0.04 2.15 2.27 1xkqA1 GLN 73 HB3 0.01 0.01 -0.08 -0.04 2.02 1.91 1xkqA1 GLN 73 HG2 0.00 -0.00 0.01 -0.04 2.40 2.36 1xkqA1 GLN 73 HG3 -0.00 0.06 -0.06 -0.04 2.39 2.35 1xkqA1 GLN 73 HE21 -0.01 -0.06 -0.16 -0.04 6.97 6.69 1xkqA1 GLN 73 HE22 -0.01 0.41 0.04 -0.04 7.69 8.10 1xkqA1 ASP 74 H -0.00 0.51 -0.13 -0.55 8.40 8.23 1xkqA1 ASP 74 HA 0.00 0.06 0.39 -0.75 4.63 4.33 1xkqA1 ASP 74 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 1xkqA1 ASP 74 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.66 1xkqA1 GLN 75 H -0.01 0.47 -0.27 -0.55 8.47 8.11 1xkqA1 GLN 75 HA -0.02 0.02 0.36 -0.75 4.36 3.97 1xkqA1 GLN 75 HB2 -0.01 0.02 0.09 -0.04 2.15 2.20 1xkqA1 GLN 75 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1xkqA1 GLN 75 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 1xkqA1 GLN 75 HG3 -0.02 0.00 -0.29 -0.04 2.39 2.04 1xkqA1 GLN 75 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 1xkqA1 GLN 75 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1xkqA1 ILE 76 H -0.01 0.46 -0.25 -0.55 8.25 7.90 1xkqA1 ILE 76 HA -0.01 0.02 0.28 -0.75 4.18 3.71 1xkqA1 ILE 76 HB -0.00 0.14 0.10 -0.04 1.89 2.09 1xkqA1 ILE 76 HG12 0.00 -0.05 -0.11 -0.04 1.49 1.29 1xkqA1 ILE 76 HG13 -0.00 0.13 -0.03 -0.04 1.21 1.26 1xkqA1 ILE 76 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 1xkqA1 ILE 76 HD13 0.00 -0.05 -0.17 -0.04 0.88 0.61 1xkqA1 ILE 77 H -0.01 0.44 -0.15 -0.55 8.25 7.99 1xkqA1 ILE 77 HA -0.03 0.06 0.43 -0.75 4.18 3.88 1xkqA1 ILE 77 HB -0.00 0.03 0.11 -0.04 1.89 1.98 1xkqA1 ILE 77 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 1xkqA1 ILE 77 HG13 0.00 -0.11 -0.05 -0.04 1.21 1.01 1xkqA1 ILE 77 HG23 -0.05 0.03 -0.18 -0.04 0.93 0.68 1xkqA1 ILE 77 HD13 0.03 0.04 -0.10 -0.04 0.88 0.81 1xkqA1 ASN 78 H -0.03 0.74 0.01 -0.55 8.53 8.70 1xkqA1 ASN 78 HA -0.07 0.02 0.38 -0.75 4.76 4.34 1xkqA1 ASN 78 HB2 -0.03 0.09 0.10 -0.04 2.88 3.01 1xkqA1 ASN 78 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.66 1xkqA1 ASN 78 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.95 1xkqA1 ASN 78 HD22 -0.01 -0.06 -0.08 -0.04 7.74 7.55 1xkqA1 SER 79 H -0.05 0.64 -0.17 -0.55 8.46 8.33 1xkqA1 SER 79 HA -0.08 0.01 0.44 -0.75 4.49 4.11 1xkqA1 SER 79 HB2 -0.08 -0.04 -0.01 -0.04 3.95 3.78 1xkqA1 SER 79 HB3 -0.05 -0.07 0.07 -0.04 3.93 3.84 1xkqA1 THR 80 H -0.06 0.33 -0.44 -0.55 8.28 7.56 1xkqA1 THR 80 HA -0.11 0.03 0.40 -0.75 4.39 3.95 1xkqA1 THR 80 HB -0.03 0.18 0.15 -0.04 4.32 4.57 1xkqA1 THR 80 HG23 0.16 -0.01 -0.16 -0.04 1.22 1.17 1xkqA1 LEU 81 H -0.10 0.47 -0.12 -0.55 8.37 8.07 1xkqA1 LEU 81 HA -0.06 0.02 0.36 -0.75 4.35 3.91 1xkqA1 LEU 81 HB2 -0.11 0.06 0.09 -0.04 1.64 1.63 1xkqA1 LEU 81 HB3 -0.10 0.00 -0.08 -0.04 1.64 1.41 1xkqA1 LEU 81 HG -0.27 0.15 -0.05 -0.04 1.64 1.42 1xkqA1 LEU 81 HD13 -0.51 -0.02 -0.09 -0.04 0.93 0.27 1xkqA1 LEU 81 HD23 -0.33 0.00 -0.20 -0.04 0.89 0.32 1xkqA1 LYS 82 H -0.10 0.54 -0.12 -0.55 8.42 8.19 1xkqA1 LYS 82 HA -0.06 0.05 0.40 -0.75 4.32 3.95 1xkqA1 LYS 82 HB2 -0.09 0.04 0.12 -0.04 1.87 1.90 1xkqA1 LYS 82 HB3 -0.07 -0.04 0.03 -0.04 1.79 1.66 1xkqA1 LYS 82 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 1xkqA1 LYS 82 HG3 -0.05 0.07 0.04 -0.04 1.46 1.47 1xkqA1 LYS 82 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.50 1xkqA1 LYS 82 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1xkqA1 LYS 82 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1xkqA1 LYS 82 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.83 1xkqA1 GLN 83 H -0.23 0.27 -0.47 -0.55 8.47 7.50 1xkqA1 GLN 83 HA -0.23 0.09 0.72 -0.75 4.36 4.18 1xkqA1 GLN 83 HB2 -0.38 -0.08 0.05 -0.04 2.15 1.70 1xkqA1 GLN 83 HB3 -0.77 0.08 0.15 -0.04 2.02 1.44 1xkqA1 GLN 83 HG2 -1.00 -0.07 -0.14 -0.04 2.40 1.15 1xkqA1 GLN 83 HG3 -1.76 0.06 -0.36 -0.04 2.39 0.29 1xkqA1 GLN 83 HE21 -0.09 -0.09 0.04 -0.04 6.97 6.79 1xkqA1 GLN 83 HE22 -0.18 0.05 -0.02 -0.04 7.69 7.51 1xkqA1 PHE 84 H -0.20 0.55 0.08 -0.55 8.34 8.21 1xkqA1 PHE 84 HA -0.01 0.22 0.96 -0.75 4.62 5.03 1xkqA1 PHE 84 HB2 -0.04 0.12 0.08 -0.04 3.15 3.27 1xkqA1 PHE 84 HB3 -0.02 -0.05 0.08 -0.04 3.06 3.03 1xkqA1 PHE 84 HD2 -0.03 0.05 -0.08 -0.04 7.28 7.18 1xkqA1 PHE 84 HE2 -0.02 0.13 -0.24 -0.04 7.38 7.21 1xkqA1 PHE 84 HZ -0.01 -0.05 -0.53 -0.04 7.32 6.68 1xkqA1 GLY 85 H 0.01 0.44 0.05 -0.55 8.43 8.37 1xkqA1 GLY 85 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 1xkqA1 GLY 85 HA3 0.04 0.07 0.48 -0.51 4.01 4.09 1xkqA1 LYS 86 H 0.08 0.23 -0.31 -0.55 8.42 7.87 1xkqA1 LYS 86 HA 0.01 0.03 0.35 -0.75 4.32 3.96 1xkqA1 LYS 86 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 1xkqA1 LYS 86 HB3 0.03 0.20 -0.08 -0.04 1.79 1.90 1xkqA1 LYS 86 HG2 0.04 0.08 -0.28 -0.04 1.46 1.27 1xkqA1 LYS 86 HG3 0.02 -0.11 -0.36 -0.04 1.46 0.98 1xkqA1 LYS 86 HD2 0.02 0.03 -0.09 -0.04 1.69 1.60 1xkqA1 LYS 86 HD3 0.03 0.01 -0.09 -0.04 1.68 1.59 1xkqA1 LYS 86 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1xkqA1 LYS 86 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 1xkqA1 ILE 87 H 0.03 0.33 0.07 -0.55 8.25 8.13 1xkqA1 ILE 87 HA -0.00 0.13 0.77 -0.75 4.18 4.33 1xkqA1 ILE 87 HB 0.04 -0.02 -0.03 -0.04 1.89 1.84 1xkqA1 ILE 87 HG12 -0.02 0.08 -0.19 -0.04 1.49 1.32 1xkqA1 ILE 87 HG13 -0.10 -0.10 -0.58 -0.04 1.21 0.40 1xkqA1 ILE 87 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1xkqA1 ILE 87 HD13 -0.11 -0.00 -0.07 -0.04 0.88 0.66 1xkqA1 ASP 88 H -0.04 0.52 0.32 -0.55 8.40 8.66 1xkqA1 ASP 88 HA 0.01 0.22 0.92 -0.75 4.63 5.02 1xkqA1 ASP 88 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.79 1xkqA1 ASP 88 HB3 0.02 0.08 0.07 -0.04 2.70 2.82 1xkqA1 VAL 89 H -0.08 0.46 0.38 -0.55 8.24 8.45 1xkqA1 VAL 89 HA -0.03 0.35 1.06 -0.75 4.13 4.76 1xkqA1 VAL 89 HB -0.30 -0.10 -0.00 -0.04 2.12 1.68 1xkqA1 VAL 89 HG13 -0.10 -0.02 -0.25 -0.04 0.97 0.56 1xkqA1 VAL 89 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 1xkqA1 LEU 90 H -0.02 0.68 0.35 -0.55 8.37 8.84 1xkqA1 LEU 90 HA -0.05 0.13 1.04 -0.75 4.35 4.71 1xkqA1 LEU 90 HB2 0.00 0.02 -0.03 -0.04 1.64 1.60 1xkqA1 LEU 90 HB3 0.01 0.06 0.15 -0.04 1.64 1.82 1xkqA1 LEU 90 HG 0.02 -0.10 -0.39 -0.04 1.64 1.13 1xkqA1 LEU 90 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 1xkqA1 LEU 90 HD23 0.04 -0.00 -0.20 -0.04 0.89 0.68 1xkqA1 VAL 91 H -0.04 0.73 0.30 -0.55 8.24 8.68 1xkqA1 VAL 91 HA 0.03 0.34 1.08 -0.75 4.13 4.83 1xkqA1 VAL 91 HB 0.05 0.05 -0.03 -0.04 2.12 2.15 1xkqA1 VAL 91 HG13 -0.01 0.00 0.21 -0.04 0.97 1.13 1xkqA1 VAL 91 HG23 0.07 -0.02 -0.17 -0.04 0.95 0.79 1xkqA1 ASN 92 H 0.04 0.47 0.11 -0.55 8.53 8.60 1xkqA1 ASN 92 HA 0.03 -0.03 0.72 -0.75 4.76 4.73 1xkqA1 ASN 92 HB2 0.05 0.01 0.22 -0.04 2.88 3.11 1xkqA1 ASN 92 HB3 0.04 0.02 0.11 -0.04 2.79 2.92 1xkqA1 ASN 92 HD21 0.06 0.05 -0.09 -0.04 7.03 7.01 1xkqA1 ASN 92 HD22 0.07 0.01 -0.06 -0.04 7.74 7.71 1xkqA1 ASN 93 H 0.04 0.17 0.13 -0.55 8.53 8.32 1xkqA1 ASN 93 HA 0.05 0.19 0.83 -0.75 4.76 5.08 1xkqA1 ASN 93 HB2 0.05 0.00 -0.11 -0.04 2.88 2.78 1xkqA1 ASN 93 HB3 0.05 0.31 0.08 -0.04 2.79 3.19 1xkqA1 ASN 93 HD21 0.06 -0.26 0.06 -0.04 7.03 6.85 1xkqA1 ASN 93 HD22 0.05 0.28 0.01 -0.04 7.74 8.04 1xkqA1 ALA 94 H 0.04 -0.06 -0.11 -0.55 8.40 7.73 1xkqA1 ALA 94 HA 0.06 -0.02 0.39 -0.75 4.34 4.02 1xkqA1 ALA 94 HB3 0.04 -0.04 0.01 -0.04 1.41 1.37 1xkqA1 GLY 95 H 0.10 0.20 0.27 -0.55 8.43 8.45 1xkqA1 GLY 95 HA2 0.12 0.02 0.31 -0.51 4.01 3.95 1xkqA1 GLY 95 HA3 0.18 0.21 0.34 -0.51 4.01 4.23 1xkqA1 ALA 96 H 0.26 0.30 0.15 -0.55 8.40 8.57 1xkqA1 ALA 96 HA -0.00 0.04 0.42 -0.75 4.34 4.05 1xkqA1 ALA 96 HB3 -0.13 0.06 -0.11 -0.04 1.41 1.19 1xkqA1 ALA 97 H -0.93 0.19 0.02 -0.55 8.40 7.14 1xkqA1 ALA 97 HA -0.30 0.09 0.74 -0.75 4.34 4.11 1xkqA1 ALA 97 HB3 -0.82 0.01 0.09 -0.04 1.41 0.65 1xkqA1 ILE 98 H 0.03 0.22 -0.04 -0.55 8.25 7.92 1xkqA1 ILE 98 HA -0.05 0.11 0.34 -0.75 4.18 3.83 1xkqA1 ILE 98 HB 0.07 -0.06 0.07 -0.04 1.89 1.93 1xkqA1 ILE 98 HG12 0.05 0.06 0.03 -0.04 1.49 1.59 1xkqA1 ILE 98 HG13 0.02 -0.03 -0.15 -0.04 1.21 1.00 1xkqA1 ILE 98 HG23 0.00 0.04 -0.07 -0.04 0.93 0.86 1xkqA1 ILE 98 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.65 1xkqA1 PRO 99 HA 0.27 0.05 0.59 -0.51 4.44 4.84 1xkqA1 PRO 99 HB2 0.05 0.08 0.04 -0.04 2.28 2.40 1xkqA1 PRO 99 HB3 0.09 0.10 0.17 -0.04 2.02 2.34 1xkqA1 PRO 99 HG2 -0.01 -0.06 -0.02 -0.04 2.03 1.90 1xkqA1 PRO 99 HG3 -0.03 0.15 0.04 -0.04 2.03 2.15 1xkqA1 PRO 99 HD2 -0.03 -0.02 0.21 -0.04 3.68 3.80 1xkqA1 PRO 99 HD3 -0.07 0.23 0.25 -0.04 3.65 4.02 1xkqA1 ASP 100 H -0.05 0.21 0.17 -0.55 8.40 8.19 1xkqA1 ASP 100 HA -0.10 0.03 0.61 -0.75 4.63 4.41 1xkqA1 ASP 100 HB2 -0.13 0.17 0.21 -0.04 2.71 2.92 1xkqA1 ASP 100 HB3 -0.10 -0.00 0.18 -0.04 2.70 2.74 1xkqA1 ALA 101 H -0.27 0.12 0.20 -0.55 8.40 7.90 1xkqA1 ALA 101 HA -0.07 0.16 0.38 -0.75 4.34 4.07 1xkqA1 ALA 101 HB3 -0.31 0.01 0.11 -0.04 1.41 1.19 1xkqA1 PHE 102 H -0.27 -0.06 -0.33 -0.55 8.34 7.14 1xkqA1 PHE 102 HA -0.01 0.28 0.83 -0.75 4.62 4.98 1xkqA1 PHE 102 HB2 -0.01 -0.07 0.05 -0.04 3.15 3.07 1xkqA1 PHE 102 HB3 -0.01 0.08 0.16 -0.04 3.06 3.25 1xkqA1 PHE 102 HD2 -0.00 0.11 -0.20 -0.04 7.28 7.15 1xkqA1 PHE 102 HE2 0.00 0.03 -0.02 -0.04 7.38 7.35 1xkqA1 PHE 102 HZ 0.00 0.02 0.00 -0.04 7.32 7.30 1xkqA1 GLY 103 H 0.02 0.56 -0.37 -0.55 8.43 8.10 1xkqA1 GLY 103 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 1xkqA1 GLY 103 HA3 0.03 0.08 0.36 -0.51 4.01 3.97 1xkqA1 THR 104 H 0.01 -0.16 -0.44 -0.55 8.28 7.14 1xkqA1 THR 104 HA -0.03 0.16 0.54 -0.75 4.39 4.30 1xkqA1 THR 104 HB -0.03 -0.17 -0.02 -0.04 4.32 4.06 1xkqA1 THR 104 HG23 -0.03 0.05 -0.18 -0.04 1.22 1.02 1xkqA1 THR 105 H -0.09 0.21 0.24 -0.55 8.28 8.09 1xkqA1 THR 105 HA -0.41 0.17 0.95 -0.75 4.39 4.35 1xkqA1 THR 105 HB -0.21 -0.04 0.27 -0.04 4.32 4.29 1xkqA1 THR 105 HG23 -0.24 0.03 -0.14 -0.04 1.22 0.83 1xkqA1 GLY 106 H -0.23 0.73 0.43 -0.55 8.43 8.81 1xkqA1 GLY 106 HA2 -0.10 0.58 0.53 -0.51 4.01 4.52 1xkqA1 GLY 106 HA3 -0.08 0.06 0.74 -0.51 4.01 4.21 1xkqA1 THR 107 H -0.07 0.20 0.22 -0.55 8.28 8.08 1xkqA1 THR 107 HA -0.11 0.04 0.37 -0.75 4.39 3.94 1xkqA1 THR 107 HB -0.03 0.01 0.07 -0.04 4.32 4.33 1xkqA1 THR 107 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 1xkqA1 ASP 108 H -0.06 0.09 -0.35 -0.55 8.40 7.54 1xkqA1 ASP 108 HA -0.00 0.10 0.36 -0.75 4.63 4.34 1xkqA1 ASP 108 HB2 -0.03 0.11 -0.02 -0.04 2.71 2.73 1xkqA1 ASP 108 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 1xkqA1 GLN 109 H -0.11 0.44 -0.59 -0.55 8.47 7.67 1xkqA1 GLN 109 HA -0.04 -0.08 0.25 -0.75 4.36 3.73 1xkqA1 GLN 109 HB2 -0.26 0.02 -0.00 -0.04 2.15 1.87 1xkqA1 GLN 109 HB3 0.05 -0.07 -0.03 -0.04 2.02 1.93 1xkqA1 GLN 109 HG2 -0.24 0.16 -0.16 -0.04 2.40 2.12 1xkqA1 GLN 109 HG3 -0.30 0.17 0.00 -0.04 2.39 2.22 1xkqA1 GLN 109 HE21 -1.04 -0.04 0.11 -0.04 6.97 5.96 1xkqA1 GLN 109 HE22 -0.64 0.40 0.30 -0.04 7.69 7.72 1xkqA1 GLY 110 H 0.01 -0.02 0.20 -0.55 8.43 8.08 1xkqA1 GLY 110 HA2 0.05 0.18 0.44 -0.51 4.01 4.17 1xkqA1 GLY 110 HA3 0.01 -0.06 0.40 -0.51 4.01 3.85 1xkqA1 ILE 111 H 0.03 0.22 0.21 -0.55 8.25 8.16 1xkqA1 ILE 111 HA -0.16 0.15 0.44 -0.75 4.18 3.85 1xkqA1 ILE 111 HB -0.02 0.10 0.16 -0.04 1.89 2.10 1xkqA1 ILE 111 HG12 -0.00 0.07 0.03 -0.04 1.49 1.54 1xkqA1 ILE 111 HG13 -0.08 -0.08 0.04 -0.04 1.21 1.05 1xkqA1 ILE 111 HG23 0.08 0.00 -0.04 -0.04 0.93 0.93 1xkqA1 ILE 111 HD13 -0.37 0.02 0.06 -0.04 0.88 0.55 1xkqA1 ASP 112 H 0.03 0.10 -0.16 -0.55 8.40 7.83 1xkqA1 ASP 112 HA 0.17 0.11 0.42 -0.75 4.63 4.57 1xkqA1 ASP 112 HB2 0.02 0.07 0.10 -0.04 2.71 2.85 1xkqA1 ASP 112 HB3 -0.01 -0.05 0.05 -0.04 2.70 2.65 1xkqA1 ILE 113 H 0.02 0.25 -0.39 -0.55 8.25 7.58 1xkqA1 ILE 113 HA 0.03 0.06 0.42 -0.75 4.18 3.93 1xkqA1 ILE 113 HB 0.22 0.21 -0.02 -0.04 1.89 2.26 1xkqA1 ILE 113 HG12 -0.01 -0.13 0.03 -0.04 1.49 1.34 1xkqA1 ILE 113 HG13 -0.01 -0.04 -0.00 -0.04 1.21 1.12 1xkqA1 ILE 113 HG23 0.16 -0.01 -0.10 -0.04 0.93 0.93 1xkqA1 ILE 113 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.73 1xkqA1 TYR 114 H -0.22 0.26 -0.35 -0.55 8.29 7.43 1xkqA1 TYR 114 HA -0.69 -0.03 0.42 -0.75 4.56 3.51 1xkqA1 TYR 114 HB2 -1.79 0.00 0.10 -0.04 3.06 1.33 1xkqA1 TYR 114 HB3 -0.70 0.29 0.27 -0.04 2.98 2.80 1xkqA1 TYR 114 HD2 -0.74 -0.02 -0.00 -0.04 7.15 6.35 1xkqA1 TYR 114 HE2 -0.19 0.02 -0.04 -0.04 6.85 6.60 1xkqA1 HIS 115 H -0.16 0.41 -0.10 -0.55 8.41 8.02 1xkqA1 HIS 115 HA -0.40 0.04 0.36 -0.75 4.63 3.88 1xkqA1 HIS 115 HB2 -0.06 0.09 0.14 -0.04 3.26 3.40 1xkqA1 HIS 115 HB3 -0.08 -0.01 -0.02 -0.04 3.20 3.05 1xkqA1 HIS 115 HD2 -0.04 0.00 0.00 -0.04 6.97 6.89 1xkqA1 HIS 115 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.69 1xkqA1 LYS 116 H 0.00 0.46 -0.11 -0.55 8.42 8.22 1xkqA1 LYS 116 HA -0.01 0.05 0.49 -0.75 4.32 4.09 1xkqA1 LYS 116 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 1xkqA1 LYS 116 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 1xkqA1 LYS 116 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 1xkqA1 LYS 116 HG3 0.01 0.09 0.06 -0.04 1.46 1.58 1xkqA1 LYS 116 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1xkqA1 LYS 116 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1xkqA1 LYS 116 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1xkqA1 LYS 116 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1xkqA1 THR 117 H -0.01 0.56 -0.15 -0.55 8.28 8.12 1xkqA1 THR 117 HA 0.06 -0.01 0.43 -0.75 4.39 4.12 1xkqA1 THR 117 HB 0.08 0.11 0.11 -0.04 4.32 4.58 1xkqA1 THR 117 HG23 0.24 -0.03 -0.25 -0.04 1.22 1.13 1xkqA1 LEU 118 H -0.20 0.62 -0.04 -0.55 8.37 8.21 1xkqA1 LEU 118 HA -0.07 0.05 0.49 -0.75 4.35 4.07 1xkqA1 LEU 118 HB2 -0.46 0.16 0.13 -0.04 1.64 1.43 1xkqA1 LEU 118 HB3 -0.20 -0.04 -0.01 -0.04 1.64 1.34 1xkqA1 LEU 118 HG -0.08 -0.03 0.04 -0.04 1.64 1.53 1xkqA1 LEU 118 HD13 -0.27 -0.01 0.03 -0.04 0.93 0.65 1xkqA1 LEU 118 HD23 -0.18 0.00 -0.03 -0.04 0.89 0.64 1xkqA1 LYS 119 H -0.09 0.46 -0.32 -0.55 8.42 7.91 1xkqA1 LYS 119 HA -0.06 -0.01 0.47 -0.75 4.32 3.96 1xkqA1 LYS 119 HB2 -0.04 0.26 0.21 -0.04 1.87 2.26 1xkqA1 LYS 119 HB3 -0.03 0.02 0.10 -0.04 1.79 1.84 1xkqA1 LYS 119 HG2 -0.03 -0.02 0.11 -0.04 1.46 1.47 1xkqA1 LYS 119 HG3 -0.04 -0.02 0.10 -0.04 1.46 1.46 1xkqA1 LYS 119 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1xkqA1 LYS 119 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.54 1xkqA1 LYS 119 HE2 -0.02 0.36 0.10 -0.04 2.99 3.39 1xkqA1 LYS 119 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 1xkqA1 LEU 120 H -0.01 0.36 -0.31 -0.55 8.37 7.86 1xkqA1 LEU 120 HA -0.00 0.07 0.66 -0.75 4.35 4.33 1xkqA1 LEU 120 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 1xkqA1 LEU 120 HB3 0.03 0.11 0.20 -0.04 1.64 1.95 1xkqA1 LEU 120 HG 0.06 0.08 -0.37 -0.04 1.64 1.36 1xkqA1 LEU 120 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 1xkqA1 LEU 120 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1xkqA1 ASN 121 H 0.03 0.66 0.20 -0.55 8.53 8.88 1xkqA1 ASN 121 HA 0.04 0.18 0.53 -0.75 4.76 4.77 1xkqA1 ASN 121 HB2 0.04 0.06 0.09 -0.04 2.88 3.03 1xkqA1 ASN 121 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 1xkqA1 ASN 121 HD21 0.26 0.33 0.29 -0.04 7.03 7.87 1xkqA1 ASN 121 HD22 0.16 0.20 0.23 -0.04 7.74 8.29 1xkqA1 LEU 122 H -0.04 0.22 -0.34 -0.55 8.37 7.66 1xkqA1 LEU 122 HA -0.07 0.24 0.97 -0.75 4.35 4.73 1xkqA1 LEU 122 HB2 -0.05 0.03 -0.04 -0.04 1.64 1.54 1xkqA1 LEU 122 HB3 -0.08 0.05 0.20 -0.04 1.64 1.78 1xkqA1 LEU 122 HG -0.15 -0.03 -0.27 -0.04 1.64 1.15 1xkqA1 LEU 122 HD13 -0.09 0.03 -0.05 -0.04 0.93 0.77 1xkqA1 LEU 122 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.77 1xkqA1 GLN 123 H -0.08 0.66 0.22 -0.55 8.47 8.73 1xkqA1 GLN 123 HA -0.12 0.03 0.37 -0.75 4.36 3.89 1xkqA1 GLN 123 HB2 -0.07 -0.02 0.11 -0.04 2.15 2.13 1xkqA1 GLN 123 HB3 -0.05 0.12 0.28 -0.04 2.02 2.32 1xkqA1 GLN 123 HG2 -0.04 0.02 -0.19 -0.04 2.40 2.15 1xkqA1 GLN 123 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.31 1xkqA1 GLN 123 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1xkqA1 GLN 123 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.59 1xkqA1 ALA 124 H -0.04 0.36 -0.17 -0.55 8.40 8.00 1xkqA1 ALA 124 HA -0.02 0.04 0.42 -0.75 4.34 4.03 1xkqA1 ALA 124 HB3 -0.01 0.06 0.06 -0.04 1.41 1.48 1xkqA1 VAL 125 H -0.05 0.22 -0.44 -0.55 8.24 7.42 1xkqA1 VAL 125 HA 0.01 -0.01 0.39 -0.75 4.13 3.77 1xkqA1 VAL 125 HB -0.08 0.19 0.07 -0.04 2.12 2.26 1xkqA1 VAL 125 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.86 1xkqA1 VAL 125 HG23 0.01 0.00 -0.04 -0.04 0.95 0.89 1xkqA1 ILE 126 H -0.19 0.48 -0.14 -0.55 8.25 7.85 1xkqA1 ILE 126 HA -0.20 0.05 0.43 -0.75 4.18 3.70 1xkqA1 ILE 126 HB -0.21 0.09 0.15 -0.04 1.89 1.88 1xkqA1 ILE 126 HG12 -1.96 -0.01 -0.02 -0.04 1.49 -0.54 1xkqA1 ILE 126 HG13 -0.62 0.15 0.01 -0.04 1.21 0.72 1xkqA1 ILE 126 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1xkqA1 ILE 126 HD13 -0.31 -0.03 -0.11 -0.04 0.88 0.39 1xkqA1 GLU 127 H -0.05 0.64 -0.05 -0.55 8.60 8.59 1xkqA1 GLU 127 HA 0.01 0.05 0.49 -0.75 4.29 4.08 1xkqA1 GLU 127 HB2 -0.01 0.09 0.07 -0.04 2.09 2.20 1xkqA1 GLU 127 HB3 -0.00 -0.06 -0.00 -0.04 1.99 1.89 1xkqA1 GLU 127 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 1xkqA1 GLU 127 HG3 -0.04 0.19 0.00 -0.04 2.34 2.46 1xkqA1 MET 128 H 0.01 0.59 -0.17 -0.55 8.47 8.36 1xkqA1 MET 128 HA 0.03 0.02 0.44 -0.75 4.52 4.25 1xkqA1 MET 128 HB2 0.03 0.10 0.12 -0.04 2.15 2.36 1xkqA1 MET 128 HB3 0.03 -0.05 -0.03 -0.04 2.03 1.94 1xkqA1 MET 128 HG2 0.01 0.23 0.09 -0.04 2.63 2.92 1xkqA1 MET 128 HG3 0.01 -0.12 -0.02 -0.04 2.56 2.40 1xkqA1 MET 128 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.00 1xkqA1 THR 129 H 0.07 0.46 -0.31 -0.55 8.28 7.95 1xkqA1 THR 129 HA 0.07 0.02 0.36 -0.75 4.39 4.09 1xkqA1 THR 129 HB 0.25 0.10 0.18 -0.04 4.32 4.81 1xkqA1 THR 129 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.11 1xkqA1 LYS 130 H 0.08 0.55 -0.08 -0.55 8.42 8.42 1xkqA1 LYS 130 HA 0.04 0.04 0.39 -0.75 4.32 4.04 1xkqA1 LYS 130 HB2 0.04 0.04 0.15 -0.04 1.87 2.05 1xkqA1 LYS 130 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 1xkqA1 LYS 130 HG2 0.07 -0.03 0.03 -0.04 1.46 1.49 1xkqA1 LYS 130 HG3 0.12 0.12 0.09 -0.04 1.46 1.75 1xkqA1 LYS 130 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 1xkqA1 LYS 130 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.56 1xkqA1 LYS 130 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1xkqA1 LYS 130 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 1xkqA1 LYS 131 H 0.04 0.47 -0.30 -0.55 8.42 8.07 1xkqA1 LYS 131 HA 0.03 0.07 0.50 -0.75 4.32 4.16 1xkqA1 LYS 131 HB2 0.04 0.06 0.09 -0.04 1.87 2.02 1xkqA1 LYS 131 HB3 0.05 -0.07 0.00 -0.04 1.79 1.73 1xkqA1 LYS 131 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.38 1xkqA1 LYS 131 HG3 0.02 0.08 0.04 -0.04 1.46 1.56 1xkqA1 LYS 131 HD2 0.02 0.00 -0.17 -0.04 1.69 1.50 1xkqA1 LYS 131 HD3 0.02 -0.06 -0.13 -0.04 1.68 1.47 1xkqA1 LYS 131 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1xkqA1 LYS 131 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1xkqA1 VAL 132 H 0.06 0.47 -0.22 -0.55 8.24 8.00 1xkqA1 VAL 132 HA 0.25 0.09 0.71 -0.75 4.13 4.42 1xkqA1 VAL 132 HB 0.07 -0.06 -0.00 -0.04 2.12 2.09 1xkqA1 VAL 132 HG13 0.04 0.07 -0.01 -0.04 0.97 1.04 1xkqA1 VAL 132 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1xkqA1 LYS 133 H 0.02 0.38 -0.25 -0.55 8.42 8.02 1xkqA1 LYS 133 HA -0.03 -0.02 0.25 -0.75 4.32 3.77 1xkqA1 LYS 133 HB2 -0.01 0.12 0.11 -0.04 1.87 2.05 1xkqA1 LYS 133 HB3 -0.06 0.16 0.11 -0.04 1.79 1.96 1xkqA1 LYS 133 HG2 -0.19 -0.05 -0.34 -0.04 1.46 0.85 1xkqA1 LYS 133 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.30 1xkqA1 LYS 133 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1xkqA1 LYS 133 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.55 1xkqA1 LYS 133 HE2 -0.37 -0.00 -0.09 -0.04 2.99 2.49 1xkqA1 LYS 133 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1xkqA1 PRO 134 HA -0.25 0.06 0.49 -0.51 4.44 4.24 1xkqA1 PRO 134 HB2 -0.40 0.02 -0.02 -0.04 2.28 1.85 1xkqA1 PRO 134 HB3 -0.23 0.00 0.08 -0.04 2.02 1.84 1xkqA1 PRO 134 HG2 -0.92 0.02 -0.04 -0.04 2.03 1.05 1xkqA1 PRO 134 HG3 -0.27 0.02 0.01 -0.04 2.03 1.75 1xkqA1 PRO 134 HD2 -0.10 0.09 -0.56 -0.04 3.68 3.06 1xkqA1 PRO 134 HD3 -0.13 0.15 0.05 -0.04 3.65 3.67 1xkqA1 HIS 135 H -0.34 0.35 -0.27 -0.55 8.41 7.61 1xkqA1 HIS 135 HA -0.02 0.06 0.52 -0.75 4.63 4.43 1xkqA1 HIS 135 HB2 -0.01 0.13 0.09 -0.04 3.26 3.43 1xkqA1 HIS 135 HB3 -0.01 -0.08 0.08 -0.04 3.20 3.15 1xkqA1 HIS 135 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.90 1xkqA1 HIS 135 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1xkqA1 LEU 136 H 0.01 0.41 -0.11 -0.55 8.37 8.14 1xkqA1 LEU 136 HA 0.03 0.17 0.52 -0.75 4.35 4.32 1xkqA1 LEU 136 HB2 -0.00 0.07 -0.04 -0.04 1.64 1.62 1xkqA1 LEU 136 HB3 0.02 -0.04 -0.12 -0.04 1.64 1.47 1xkqA1 LEU 136 HG 0.04 0.04 -0.24 -0.04 1.64 1.44 1xkqA1 LEU 136 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 1xkqA1 LEU 136 HD23 0.02 0.03 -0.28 -0.04 0.89 0.62 1xkqA1 VAL 137 H -0.10 0.45 -0.23 -0.55 8.24 7.81 1xkqA1 VAL 137 HA -0.06 0.10 0.47 -0.75 4.13 3.88 1xkqA1 VAL 137 HB -0.22 0.13 0.20 -0.04 2.12 2.19 1xkqA1 VAL 137 HG13 -0.24 -0.01 -0.06 -0.04 0.97 0.62 1xkqA1 VAL 137 HG23 -0.59 0.06 0.02 -0.04 0.95 0.40 1xkqA1 ALA 138 H -0.05 0.29 -0.18 -0.55 8.40 7.92 1xkqA1 ALA 138 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1xkqA1 ALA 138 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 1xkqA1 SER 139 H 0.02 0.26 -0.25 -0.55 8.46 7.94 1xkqA1 SER 139 HA 0.03 0.11 0.76 -0.75 4.49 4.64 1xkqA1 SER 139 HB2 0.03 -0.07 0.10 -0.04 3.95 3.97 1xkqA1 SER 139 HB3 0.04 -0.09 0.09 -0.04 3.93 3.92 1xkqA1 LYS 140 H 0.03 0.22 -0.39 -0.55 8.42 7.72 1xkqA1 LYS 140 HA 0.06 0.04 0.27 -0.75 4.32 3.94 1xkqA1 LYS 140 HB2 0.05 0.04 0.01 -0.04 1.87 1.93 1xkqA1 LYS 140 HB3 0.07 0.05 0.26 -0.04 1.79 2.13 1xkqA1 LYS 140 HG2 0.08 0.25 0.16 -0.04 1.46 1.90 1xkqA1 LYS 140 HG3 0.05 0.01 -0.14 -0.04 1.46 1.34 1xkqA1 LYS 140 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.63 1xkqA1 LYS 140 HD3 0.06 -0.04 0.06 -0.04 1.68 1.72 1xkqA1 LYS 140 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 1xkqA1 LYS 140 HE3 0.04 -0.12 0.01 -0.04 2.99 2.88 1xkqA1 GLY 141 H 0.04 0.20 0.01 -0.55 8.43 8.14 1xkqA1 GLY 141 HA2 0.04 0.15 0.65 -0.51 4.01 4.35 1xkqA1 GLY 141 HA3 0.03 -0.02 0.46 -0.51 4.01 3.97 1xkqA1 GLU 142 H 0.02 0.49 0.42 -0.55 8.60 8.98 1xkqA1 GLU 142 HA 0.03 0.04 0.83 -0.75 4.29 4.43 1xkqA1 GLU 142 HB2 0.04 -0.12 0.04 -0.04 2.09 2.01 1xkqA1 GLU 142 HB3 0.03 0.15 0.20 -0.04 1.99 2.32 1xkqA1 GLU 142 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 1xkqA1 GLU 142 HG3 0.05 -0.07 -0.92 -0.04 2.34 1.36 1xkqA1 ILE 143 H 0.02 0.76 0.43 -0.55 8.25 8.91 1xkqA1 ILE 143 HA 0.02 0.25 1.08 -0.75 4.18 4.78 1xkqA1 ILE 143 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 1xkqA1 ILE 143 HG12 0.03 0.01 -0.04 -0.04 1.49 1.44 1xkqA1 ILE 143 HG13 0.02 -0.00 -0.42 -0.04 1.21 0.77 1xkqA1 ILE 143 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1xkqA1 ILE 143 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1xkqA1 VAL 144 H 0.03 0.59 0.35 -0.55 8.24 8.66 1xkqA1 VAL 144 HA 0.04 0.27 0.86 -0.75 4.13 4.54 1xkqA1 VAL 144 HB 0.07 -0.11 0.08 -0.04 2.12 2.12 1xkqA1 VAL 144 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 1xkqA1 VAL 144 HG23 0.07 0.05 -0.30 -0.04 0.95 0.72 1xkqA1 ASN 145 H 0.04 0.61 0.38 -0.55 8.53 9.01 1xkqA1 ASN 145 HA 0.05 0.09 0.96 -0.75 4.76 5.10 1xkqA1 ASN 145 HB2 0.05 -0.02 0.04 -0.04 2.88 2.90 1xkqA1 ASN 145 HB3 0.05 0.04 0.06 -0.04 2.79 2.90 1xkqA1 ASN 145 HD21 0.11 0.01 -0.10 -0.04 7.03 7.00 1xkqA1 ASN 145 HD22 0.08 -0.01 -0.08 -0.04 7.74 7.69 1xkqA1 VAL 146 H 0.04 0.56 0.26 -0.55 8.24 8.55 1xkqA1 VAL 146 HA 0.03 0.15 1.08 -0.75 4.13 4.63 1xkqA1 VAL 146 HB 0.05 0.08 0.29 -0.04 2.12 2.50 1xkqA1 VAL 146 HG13 0.03 0.01 -0.01 -0.04 0.97 0.95 1xkqA1 VAL 146 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 1xkqA1 SER 147 H 0.01 0.50 0.14 -0.55 8.46 8.57 1xkqA1 SER 147 HA -0.01 0.17 0.76 -0.75 4.49 4.66 1xkqA1 SER 147 HB2 0.01 0.01 -0.06 -0.04 3.95 3.87 1xkqA1 SER 147 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 1xkqA1 SER 148 H -0.03 0.29 0.17 -0.55 8.46 8.35 1xkqA1 SER 148 HA -0.02 0.19 0.46 -0.75 4.49 4.37 1xkqA1 SER 148 HB2 -0.01 0.26 0.05 -0.04 3.95 4.20 1xkqA1 SER 148 HB3 -0.12 -0.05 -0.16 -0.04 3.93 3.56 1xkqA1 ILE 149 H -0.00 0.52 0.09 -0.55 8.25 8.31 1xkqA1 ILE 149 HA 0.00 0.16 0.43 -0.75 4.18 4.02 1xkqA1 ILE 149 HB 0.01 0.05 0.07 -0.04 1.89 1.99 1xkqA1 ILE 149 HG12 0.01 0.16 0.13 -0.04 1.49 1.75 1xkqA1 ILE 149 HG13 0.03 0.01 -0.19 -0.04 1.21 1.02 1xkqA1 ILE 149 HG23 0.00 0.01 -0.12 -0.04 0.93 0.79 1xkqA1 ILE 149 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1xkqA1 VAL 150 H 0.01 0.01 -0.48 -0.55 8.24 7.23 1xkqA1 VAL 150 HA 0.04 0.13 0.34 -0.75 4.13 3.89 1xkqA1 VAL 150 HB 0.01 -0.00 -0.09 -0.04 2.12 2.01 1xkqA1 VAL 150 HG13 0.13 -0.01 -0.04 -0.04 0.97 1.01 1xkqA1 VAL 150 HG23 0.15 -0.01 -0.04 -0.04 0.95 1.01 1xkqA1 ALA 151 H -0.03 0.39 -0.49 -0.55 8.40 7.72 1xkqA1 ALA 151 HA -0.03 0.15 0.41 -0.75 4.34 4.11 1xkqA1 ALA 151 HB3 -0.02 -0.02 -0.12 -0.04 1.41 1.20 1xkqA1 GLY 152 H 0.01 0.39 -0.32 -0.55 8.43 7.96 1xkqA1 GLY 152 HA2 0.01 0.25 0.12 -0.51 4.01 3.89 1xkqA1 GLY 152 HA3 0.01 0.15 0.67 -0.51 4.01 4.33 1xkqA1 PRO 153 HA 0.01 0.10 0.32 -0.51 4.44 4.36 1xkqA1 PRO 153 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1xkqA1 PRO 153 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1xkqA1 PRO 153 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1xkqA1 PRO 153 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1xkqA1 PRO 153 HD2 0.01 0.11 0.38 -0.04 3.68 4.13 1xkqA1 PRO 153 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 1xkqA1 GLN 154 H 0.02 0.16 -0.11 -0.55 8.47 7.99 1xkqA1 GLN 154 HA 0.02 0.06 0.58 -0.75 4.36 4.27 1xkqA1 GLN 154 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1xkqA1 GLN 154 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 1xkqA1 GLN 154 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 1xkqA1 GLN 154 HG3 0.02 -0.06 -0.02 -0.04 2.39 2.29 1xkqA1 GLN 154 HE21 0.02 0.17 -0.03 -0.04 6.97 7.08 1xkqA1 GLN 154 HE22 0.02 -0.16 -0.03 -0.04 7.69 7.47 1xkqA1 ALA 155 H 0.02 0.06 0.16 -0.55 8.40 8.09 1xkqA1 ALA 155 HA 0.02 0.12 0.43 -0.75 4.34 4.16 1xkqA1 ALA 155 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1xkqA1 GLN 156 H 0.03 0.16 -0.01 -0.55 8.47 8.10 1xkqA1 GLN 156 HA 0.06 0.17 0.74 -0.75 4.36 4.57 1xkqA1 GLN 156 HB2 0.06 0.04 0.14 -0.04 2.15 2.35 1xkqA1 GLN 156 HB3 0.11 -0.17 0.07 -0.04 2.02 1.99 1xkqA1 GLN 156 HG2 0.05 0.18 -0.50 -0.04 2.40 2.08 1xkqA1 GLN 156 HG3 0.07 0.06 0.05 -0.04 2.39 2.52 1xkqA1 GLN 156 HE21 0.06 -0.04 -0.07 -0.04 6.97 6.88 1xkqA1 GLN 156 HE22 0.05 0.09 -0.16 -0.04 7.69 7.63 1xkqA1 PRO 157 HA -0.01 0.09 0.45 -0.51 4.44 4.46 1xkqA1 PRO 157 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1xkqA1 PRO 157 HB3 0.00 0.05 0.06 -0.04 2.02 2.10 1xkqA1 PRO 157 HG2 0.03 0.03 -0.06 -0.04 2.03 1.99 1xkqA1 PRO 157 HG3 0.02 0.10 -0.01 -0.04 2.03 2.09 1xkqA1 PRO 157 HD2 0.05 0.19 0.04 -0.04 3.68 3.92 1xkqA1 PRO 157 HD3 0.03 0.12 -0.29 -0.04 3.65 3.47 1xkqA1 ASP 158 H 0.08 0.10 -0.35 -0.55 8.40 7.68 1xkqA1 ASP 158 HA -0.04 0.18 0.97 -0.75 4.63 4.99 1xkqA1 ASP 158 HB2 0.22 -0.01 0.07 -0.04 2.71 2.96 1xkqA1 ASP 158 HB3 0.21 0.04 -0.00 -0.04 2.70 2.92 1xkqA1 PHE 159 H 0.28 0.17 -0.07 -0.55 8.34 8.17 1xkqA1 PHE 159 HA -0.04 0.21 0.93 -0.75 4.62 4.97 1xkqA1 PHE 159 HB2 0.08 0.03 0.15 -0.04 3.15 3.36 1xkqA1 PHE 159 HB3 0.10 -0.09 0.14 -0.04 3.06 3.17 1xkqA1 PHE 159 HD2 -0.02 -0.09 -0.17 -0.04 7.28 6.96 1xkqA1 PHE 159 HE2 -0.07 0.04 -0.14 -0.04 7.38 7.18 1xkqA1 PHE 159 HZ -0.07 0.06 -0.02 -0.04 7.32 7.24 1xkqA1 LEU 160 H -0.19 0.27 -0.22 -0.55 8.37 7.69 1xkqA1 LEU 160 HA 0.01 0.22 0.45 -0.75 4.35 4.28 1xkqA1 LEU 160 HB2 -0.46 0.03 -0.02 -0.04 1.64 1.16 1xkqA1 LEU 160 HB3 -0.13 0.03 -0.06 -0.04 1.64 1.44 1xkqA1 LEU 160 HG -0.05 0.16 -0.02 -0.04 1.64 1.69 1xkqA1 LEU 160 HD13 -0.14 0.01 -0.41 -0.04 0.93 0.36 1xkqA1 LEU 160 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.70 1xkqA1 TYR 161 H -0.32 0.14 -0.10 -0.55 8.29 7.46 1xkqA1 TYR 161 HA 0.14 0.12 0.44 -0.75 4.56 4.51 1xkqA1 TYR 161 HB2 0.12 0.02 -0.04 -0.04 3.06 3.12 1xkqA1 TYR 161 HB3 0.12 0.06 0.06 -0.04 2.98 3.18 1xkqA1 TYR 161 HD2 0.11 0.01 -0.18 -0.04 7.15 7.05 1xkqA1 TYR 161 HE2 -0.03 0.09 -0.20 -0.04 6.85 6.66 1xkqA1 TYR 162 H 0.35 0.08 -0.29 -0.55 8.29 7.88 1xkqA1 TYR 162 HA 0.13 0.08 0.41 -0.75 4.56 4.43 1xkqA1 TYR 162 HB2 0.21 -0.04 0.11 -0.04 3.06 3.30 1xkqA1 TYR 162 HB3 0.20 0.15 0.10 -0.04 2.98 3.38 1xkqA1 TYR 162 HD2 0.12 0.07 -0.06 -0.04 7.15 7.24 1xkqA1 TYR 162 HE2 0.14 -0.03 -0.15 -0.04 6.85 6.77 1xkqA1 ALA 163 H 0.19 0.32 -0.22 -0.55 8.40 8.14 1xkqA1 ALA 163 HA -0.09 -0.01 0.21 -0.75 4.34 3.70 1xkqA1 ALA 163 HB3 0.07 0.07 0.12 -0.04 1.41 1.63 1xkqA1 ILE 164 H 0.08 0.60 0.01 -0.55 8.25 8.39 1xkqA1 ILE 164 HA 0.03 0.12 0.50 -0.75 4.18 4.08 1xkqA1 ILE 164 HB 0.09 -0.02 0.07 -0.04 1.89 1.99 1xkqA1 ILE 164 HG12 0.20 0.06 0.20 -0.04 1.49 1.92 1xkqA1 ILE 164 HG13 0.16 0.01 -0.15 -0.04 1.21 1.19 1xkqA1 ILE 164 HG23 0.07 0.06 0.05 -0.04 0.93 1.07 1xkqA1 ILE 164 HD13 0.31 -0.02 -0.04 -0.04 0.88 1.08 1xkqA1 ALA 165 H 0.04 0.39 -0.44 -0.55 8.40 7.85 1xkqA1 ALA 165 HA 0.00 0.00 0.40 -0.75 4.34 3.99 1xkqA1 ALA 165 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1xkqA1 LYS 166 H -0.13 0.44 -0.19 -0.55 8.42 7.98 1xkqA1 LYS 166 HA -0.07 0.09 0.49 -0.75 4.32 4.08 1xkqA1 LYS 166 HB2 -0.18 0.14 0.03 -0.04 1.87 1.82 1xkqA1 LYS 166 HB3 -0.12 -0.10 0.03 -0.04 1.79 1.57 1xkqA1 LYS 166 HG2 -0.53 0.15 0.01 -0.04 1.46 1.05 1xkqA1 LYS 166 HG3 -0.50 -0.11 -0.14 -0.04 1.46 0.67 1xkqA1 LYS 166 HD2 -0.10 -0.17 -0.01 -0.04 1.69 1.37 1xkqA1 LYS 166 HD3 -0.10 0.08 0.01 -0.04 1.68 1.63 1xkqA1 LYS 166 HE2 -0.09 -0.11 -0.03 -0.04 2.99 2.72 1xkqA1 LYS 166 HE3 -0.09 -0.06 -0.14 -0.04 2.99 2.67 1xkqA1 ALA 167 H -0.03 0.41 -0.21 -0.55 8.40 8.02 1xkqA1 ALA 167 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1xkqA1 ALA 167 HB3 0.01 0.07 0.18 -0.04 1.41 1.63 1xkqA1 ALA 168 H 0.01 0.64 -0.13 -0.55 8.40 8.37 1xkqA1 ALA 168 HA 0.03 0.02 0.45 -0.75 4.34 4.09 1xkqA1 ALA 168 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1xkqA1 LEU 169 H 0.00 0.44 -0.29 -0.55 8.37 7.98 1xkqA1 LEU 169 HA 0.08 -0.02 0.43 -0.75 4.35 4.09 1xkqA1 LEU 169 HB2 -0.01 0.19 0.21 -0.04 1.64 1.99 1xkqA1 LEU 169 HB3 0.00 0.10 0.19 -0.04 1.64 1.89 1xkqA1 LEU 169 HG 0.01 0.14 0.06 -0.04 1.64 1.81 1xkqA1 LEU 169 HD13 0.04 -0.04 -0.28 -0.04 0.93 0.60 1xkqA1 LEU 169 HD23 0.08 -0.04 0.05 -0.04 0.89 0.94 1xkqA1 ASP 170 H 0.02 0.52 -0.22 -0.55 8.40 8.17 1xkqA1 ASP 170 HA 0.03 -0.01 0.36 -0.75 4.63 4.26 1xkqA1 ASP 170 HB2 0.01 0.18 0.11 -0.04 2.71 2.98 1xkqA1 ASP 170 HB3 0.01 -0.03 -0.03 -0.04 2.70 2.61 1xkqA1 GLN 171 H 0.05 0.38 -0.29 -0.55 8.47 8.06 1xkqA1 GLN 171 HA 0.02 0.06 0.52 -0.75 4.36 4.21 1xkqA1 GLN 171 HB2 0.03 0.02 0.09 -0.04 2.15 2.24 1xkqA1 GLN 171 HB3 0.05 0.13 0.11 -0.04 2.02 2.28 1xkqA1 GLN 171 HG2 0.03 -0.01 -0.00 -0.04 2.40 2.38 1xkqA1 GLN 171 HG3 0.04 -0.03 -0.10 -0.04 2.39 2.26 1xkqA1 GLN 171 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1xkqA1 GLN 171 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 1xkqA1 TYR 172 H 0.16 0.36 -0.26 -0.55 8.29 8.00 1xkqA1 TYR 172 HA 0.00 0.02 0.44 -0.75 4.56 4.27 1xkqA1 TYR 172 HB2 0.00 0.04 0.08 -0.04 3.06 3.15 1xkqA1 TYR 172 HB3 0.00 0.12 0.13 -0.04 2.98 3.19 1xkqA1 TYR 172 HD2 0.01 0.02 -0.10 -0.04 7.15 7.04 1xkqA1 TYR 172 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1xkqA1 THR 173 H 0.09 0.63 -0.15 -0.55 8.28 8.30 1xkqA1 THR 173 HA -0.04 0.00 0.27 -0.75 4.39 3.87 1xkqA1 THR 173 HB 0.02 0.14 0.05 -0.04 4.32 4.49 1xkqA1 THR 173 HG23 -0.00 -0.00 -0.49 -0.04 1.22 0.68 1xkqA1 ARG 174 H -0.01 0.50 -0.18 -0.55 8.46 8.22 1xkqA1 ARG 174 HA -0.04 0.09 0.45 -0.75 4.34 4.09 1xkqA1 ARG 174 HB2 -0.02 -0.00 0.18 -0.04 1.90 2.02 1xkqA1 ARG 174 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.72 1xkqA1 ARG 174 HG2 -0.02 0.30 0.14 -0.04 1.67 2.04 1xkqA1 ARG 174 HG3 -0.01 0.09 0.07 -0.04 1.67 1.78 1xkqA1 ARG 174 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1xkqA1 ARG 174 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.19 1xkqA1 SER 175 H -0.07 0.58 -0.20 -0.55 8.46 8.22 1xkqA1 SER 175 HA -0.06 0.03 0.48 -0.75 4.49 4.18 1xkqA1 SER 175 HB2 -0.10 0.05 0.15 -0.04 3.95 4.00 1xkqA1 SER 175 HB3 -0.06 -0.07 0.05 -0.04 3.93 3.81 1xkqA1 THR 176 H -0.28 0.75 -0.03 -0.55 8.28 8.17 1xkqA1 THR 176 HA -0.16 0.02 0.56 -0.75 4.39 4.06 1xkqA1 THR 176 HB -0.18 -0.04 0.02 -0.04 4.32 4.08 1xkqA1 THR 176 HG23 -0.83 0.01 0.01 -0.04 1.22 0.37 1xkqA1 ALA 177 H -0.11 0.41 -0.38 -0.55 8.40 7.78 1xkqA1 ALA 177 HA -0.05 -0.04 0.45 -0.75 4.34 3.94 1xkqA1 ALA 177 HB3 -0.06 0.08 0.18 -0.04 1.41 1.57 1xkqA1 ILE 178 H -0.07 0.38 -0.14 -0.55 8.25 7.88 1xkqA1 ILE 178 HA -0.07 0.08 0.48 -0.75 4.18 3.92 1xkqA1 ILE 178 HB -0.06 0.05 0.17 -0.04 1.89 2.01 1xkqA1 ILE 178 HG12 -0.06 0.19 0.10 -0.04 1.49 1.69 1xkqA1 ILE 178 HG13 -0.05 -0.07 0.03 -0.04 1.21 1.08 1xkqA1 ILE 178 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1xkqA1 ILE 178 HD13 -0.06 -0.00 -0.01 -0.04 0.88 0.76 1xkqA1 ASP 179 H -0.06 0.54 -0.05 -0.55 8.40 8.28 1xkqA1 ASP 179 HA -0.06 0.02 0.44 -0.75 4.63 4.27 1xkqA1 ASP 179 HB2 -0.04 0.03 0.15 -0.04 2.71 2.81 1xkqA1 ASP 179 HB3 -0.04 -0.01 0.17 -0.04 2.70 2.78 1xkqA1 LEU 180 H -0.02 0.71 -0.19 -0.55 8.37 8.33 1xkqA1 LEU 180 HA 0.19 0.06 0.56 -0.75 4.35 4.41 1xkqA1 LEU 180 HB2 0.03 0.16 0.01 -0.04 1.64 1.79 1xkqA1 LEU 180 HB3 0.13 -0.07 -0.01 -0.04 1.64 1.65 1xkqA1 LEU 180 HG 0.01 0.02 0.05 -0.04 1.64 1.69 1xkqA1 LEU 180 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 1xkqA1 LEU 180 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.90 1xkqA1 ALA 181 H -0.05 0.34 -0.37 -0.55 8.40 7.78 1xkqA1 ALA 181 HA -0.02 0.27 0.48 -0.75 4.34 4.32 1xkqA1 ALA 181 HB3 -0.07 0.05 0.15 -0.04 1.41 1.50 1xkqA1 LYS 182 H -0.21 0.28 -0.37 -0.55 8.42 7.56 1xkqA1 LYS 182 HA -0.16 0.04 0.40 -0.75 4.32 3.85 1xkqA1 LYS 182 HB2 -0.31 -0.06 0.13 -0.04 1.87 1.59 1xkqA1 LYS 182 HB3 -0.26 0.00 0.11 -0.04 1.79 1.60 1xkqA1 LYS 182 HG2 -0.69 0.33 0.09 -0.04 1.46 1.15 1xkqA1 LYS 182 HG3 -1.70 0.01 -0.25 -0.04 1.46 -0.51 1xkqA1 LYS 182 HD2 -0.63 -0.05 -0.01 -0.04 1.69 0.96 1xkqA1 LYS 182 HD3 -0.38 -0.06 0.00 -0.04 1.68 1.20 1xkqA1 LYS 182 HE2 -0.14 -0.10 0.03 -0.04 2.99 2.74 1xkqA1 LYS 182 HE3 -0.20 -0.01 0.06 -0.04 2.99 2.80 1xkqA1 PHE 183 H -0.11 0.51 -0.48 -0.55 8.34 7.71 1xkqA1 PHE 183 HA 0.00 0.14 0.83 -0.75 4.62 4.84 1xkqA1 PHE 183 HB2 -0.01 0.08 0.08 -0.04 3.15 3.26 1xkqA1 PHE 183 HB3 -0.00 0.01 0.20 -0.04 3.06 3.23 1xkqA1 PHE 183 HD2 -0.01 0.05 0.03 -0.04 7.28 7.31 1xkqA1 PHE 183 HE2 -0.01 -0.04 -0.04 -0.04 7.38 7.25 1xkqA1 PHE 183 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.18 1xkqA1 GLY 184 H 0.04 0.54 -0.11 -0.55 8.43 8.34 1xkqA1 GLY 184 HA2 0.07 -0.00 0.34 -0.51 4.01 3.90 1xkqA1 GLY 184 HA3 0.09 0.08 0.60 -0.51 4.01 4.27 1xkqA1 ILE 185 H 0.10 0.08 -0.17 -0.55 8.25 7.70 1xkqA1 ILE 185 HA 0.06 0.44 0.59 -0.75 4.18 4.52 1xkqA1 ILE 185 HB 0.10 0.02 -0.14 -0.04 1.89 1.83 1xkqA1 ILE 185 HG12 0.06 0.03 -0.26 -0.04 1.49 1.27 1xkqA1 ILE 185 HG13 0.13 0.08 -0.30 -0.04 1.21 1.08 1xkqA1 ILE 185 HG23 0.04 -0.03 -0.36 -0.04 0.93 0.53 1xkqA1 ILE 185 HD13 0.07 -0.05 -0.22 -0.04 0.88 0.64 1xkqA1 ARG 186 H 0.02 0.46 0.29 -0.55 8.46 8.68 1xkqA1 ARG 186 HA -0.04 0.14 0.97 -0.75 4.34 4.66 1xkqA1 ARG 186 HB2 0.01 0.03 0.18 -0.04 1.90 2.08 1xkqA1 ARG 186 HB3 -0.03 -0.00 0.00 -0.04 1.80 1.72 1xkqA1 ARG 186 HG2 -0.11 0.00 -0.02 -0.04 1.67 1.50 1xkqA1 ARG 186 HG3 -0.02 0.05 -0.12 -0.04 1.67 1.54 1xkqA1 ARG 186 HD2 -0.14 0.15 0.06 -0.04 3.22 3.25 1xkqA1 ARG 186 HD3 -0.28 0.08 0.07 -0.04 3.22 3.05 1xkqA1 VAL 187 H -0.03 0.21 0.18 -0.55 8.24 8.05 1xkqA1 VAL 187 HA -0.00 0.24 1.11 -0.75 4.13 4.73 1xkqA1 VAL 187 HB -0.04 -0.04 0.11 -0.04 2.12 2.11 1xkqA1 VAL 187 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1xkqA1 VAL 187 HG23 -0.02 -0.00 -0.25 -0.04 0.95 0.64 1xkqA1 ASN 188 H 0.01 0.71 0.41 -0.55 8.53 9.11 1xkqA1 ASN 188 HA -0.01 0.01 0.71 -0.75 4.76 4.72 1xkqA1 ASN 188 HB2 0.01 0.10 -0.00 -0.04 2.88 2.94 1xkqA1 ASN 188 HB3 0.02 -0.05 0.20 -0.04 2.79 2.92 1xkqA1 ASN 188 HD21 -0.06 0.48 -0.11 -0.04 7.03 7.30 1xkqA1 ASN 188 HD22 -0.02 0.07 -0.22 -0.04 7.74 7.53 1xkqA1 SER 189 H 0.02 0.59 0.45 -0.55 8.46 8.97 1xkqA1 SER 189 HA 0.04 0.18 0.77 -0.75 4.49 4.72 1xkqA1 SER 189 HB2 0.03 0.03 -0.21 -0.04 3.95 3.76 1xkqA1 SER 189 HB3 0.02 -0.03 -0.18 -0.04 3.93 3.70 1xkqA1 VAL 190 H 0.03 0.53 0.31 -0.55 8.24 8.56 1xkqA1 VAL 190 HA 0.03 0.19 0.76 -0.75 4.13 4.35 1xkqA1 VAL 190 HB 0.05 0.06 -0.13 -0.04 2.12 2.05 1xkqA1 VAL 190 HG13 0.03 0.02 -0.01 -0.04 0.97 0.98 1xkqA1 VAL 190 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 1xkqA1 SER 191 H 0.01 0.84 -0.07 -0.55 8.46 8.70 1xkqA1 SER 191 HA 0.00 0.12 0.61 -0.75 4.49 4.46 1xkqA1 SER 191 HB2 0.00 0.01 -0.09 -0.04 3.95 3.83 1xkqA1 SER 191 HB3 -0.00 -0.07 -0.32 -0.04 3.93 3.50 1xkqA1 PRO 192 HA -0.01 0.25 0.64 -0.51 4.44 4.82 1xkqA1 PRO 192 HB2 -0.04 0.07 -0.00 -0.04 2.28 2.27 1xkqA1 PRO 192 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1xkqA1 PRO 192 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 1xkqA1 PRO 192 HG3 0.01 0.01 -0.11 -0.04 2.03 1.90 1xkqA1 PRO 192 HD2 -0.01 0.26 0.02 -0.04 3.68 3.90 1xkqA1 PRO 192 HD3 0.01 0.37 -0.30 -0.04 3.65 3.69 1xkqA1 GLY 193 H -0.01 0.45 0.29 -0.55 8.43 8.62 1xkqA1 GLY 193 HA2 0.00 0.10 0.78 -0.51 4.01 4.38 1xkqA1 GLY 193 HA3 -0.00 -0.01 0.49 -0.51 4.01 3.98 1xkqA1 MET 194 H 0.01 0.18 0.15 -0.55 8.47 8.26 1xkqA1 MET 194 HA 0.02 0.04 0.42 -0.75 4.52 4.25 1xkqA1 MET 194 HB2 0.08 0.04 0.09 -0.04 2.15 2.32 1xkqA1 MET 194 HB3 -0.00 0.03 0.12 -0.04 2.03 2.14 1xkqA1 MET 194 HG2 0.09 -0.01 -0.32 -0.04 2.63 2.34 1xkqA1 MET 194 HG3 0.33 -0.02 -0.04 -0.04 2.56 2.78 1xkqA1 MET 194 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.95 1xkqA1 VAL 195 H -0.02 0.21 0.20 -0.55 8.24 8.08 1xkqA1 VAL 195 HA -0.05 0.23 0.78 -0.75 4.13 4.34 1xkqA1 VAL 195 HB -0.01 0.08 -0.26 -0.04 2.12 1.89 1xkqA1 VAL 195 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.77 1xkqA1 VAL 195 HG23 -0.04 -0.00 -0.66 -0.04 0.95 0.21 1xkqA1 GLU 196 H -0.19 0.76 0.20 -0.55 8.60 8.82 1xkqA1 GLU 196 HA -0.39 -0.01 0.63 -0.75 4.29 3.76 1xkqA1 GLU 196 HB2 -0.27 0.04 0.23 -0.04 2.09 2.05 1xkqA1 GLU 196 HB3 -0.38 0.00 0.06 -0.04 1.99 1.63 1xkqA1 GLU 196 HG2 -2.48 -0.04 -0.00 -0.04 2.34 -0.22 1xkqA1 GLU 196 HG3 -0.59 0.04 0.01 -0.04 2.34 1.76 1xkqA1 THR 197 H 0.10 0.15 0.27 -0.55 8.28 8.24 1xkqA1 THR 197 HA 0.03 0.19 0.68 -0.75 4.39 4.54 1xkqA1 THR 197 HB 0.07 -0.18 0.29 -0.04 4.32 4.46 1xkqA1 THR 197 HG23 0.01 0.05 -0.36 -0.04 1.22 0.88 1xkqA1 GLY 198 H 0.10 0.16 0.17 -0.55 8.43 8.31 1xkqA1 GLY 198 HA2 0.08 0.23 0.83 -0.51 4.01 4.65 1xkqA1 GLY 198 HA3 0.06 0.09 0.39 -0.51 4.01 4.03 1xkqA1 PHE 199 H 0.24 0.04 -0.21 -0.55 8.34 7.87 1xkqA1 PHE 199 HA -0.02 0.12 0.40 -0.75 4.62 4.37 1xkqA1 PHE 199 HB2 0.02 -0.01 0.13 -0.04 3.15 3.25 1xkqA1 PHE 199 HB3 0.04 0.00 0.10 -0.04 3.06 3.16 1xkqA1 PHE 199 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.12 1xkqA1 PHE 199 HE2 -0.17 0.06 -0.11 -0.04 7.38 7.13 1xkqA1 PHE 199 HZ -0.81 0.04 -0.08 -0.04 7.32 6.43 1xkqA1 THR 200 H 0.23 0.13 -0.07 -0.55 8.28 8.02 1xkqA1 THR 200 HA -0.08 0.15 0.43 -0.75 4.39 4.14 1xkqA1 THR 200 HB -0.10 0.05 -0.03 -0.04 4.32 4.20 1xkqA1 THR 200 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 1xkqA1 ASN 201 H 0.03 0.04 -0.31 -0.55 8.53 7.75 1xkqA1 ASN 201 HA -0.04 0.31 0.43 -0.75 4.76 4.71 1xkqA1 ASN 201 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 1xkqA1 ASN 201 HB3 0.01 0.06 0.13 -0.04 2.79 2.95 1xkqA1 ASN 201 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 1xkqA1 ASN 201 HD22 -0.01 -0.01 -0.09 -0.04 7.74 7.59 1xkqA1 ALA 202 H -0.08 0.53 -0.09 -0.55 8.40 8.21 1xkqA1 ALA 202 HA -0.08 0.00 0.38 -0.75 4.34 3.88 1xkqA1 ALA 202 HB3 -0.18 0.01 0.12 -0.04 1.41 1.32 1xkqA1 MET 203 H -0.20 0.17 -0.72 -0.55 8.47 7.18 1xkqA1 MET 203 HA -0.17 0.11 0.58 -0.75 4.52 4.28 1xkqA1 MET 203 HB2 -0.21 0.12 0.16 -0.04 2.15 2.18 1xkqA1 MET 203 HB3 -0.21 -0.05 0.15 -0.04 2.03 1.89 1xkqA1 MET 203 HG2 -0.49 0.17 0.06 -0.04 2.63 2.33 1xkqA1 MET 203 HG3 -0.55 0.24 0.09 -0.04 2.56 2.29 1xkqA1 MET 203 HE3 -0.05 -0.02 -0.14 -0.04 2.10 1.85 1xkqA1 GLY 204 H -0.08 0.67 -0.30 -0.55 8.43 8.18 1xkqA1 GLY 204 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.73 1xkqA1 GLY 204 HA3 -0.04 0.13 0.73 -0.51 4.01 4.32 1xkqA1 MET 205 H -0.08 0.35 0.01 -0.55 8.47 8.20 1xkqA1 MET 205 HA -0.06 0.18 0.63 -0.75 4.52 4.51 1xkqA1 MET 205 HB2 -0.10 -0.06 -0.15 -0.04 2.15 1.79 1xkqA1 MET 205 HB3 -0.11 -0.05 -0.10 -0.04 2.03 1.73 1xkqA1 MET 205 HG2 -0.12 0.04 -0.06 -0.04 2.63 2.45 1xkqA1 MET 205 HG3 -0.13 0.07 -0.13 -0.04 2.56 2.33 1xkqA1 MET 205 HE3 -0.29 -0.01 -0.15 -0.04 2.10 1.61 1xkqA1 PRO 206 HA -0.02 0.13 0.50 -0.51 4.44 4.54 1xkqA1 PRO 206 HB2 -0.02 -0.23 0.11 -0.04 2.28 2.10 1xkqA1 PRO 206 HB3 -0.01 0.10 0.15 -0.04 2.02 2.21 1xkqA1 PRO 206 HG2 -0.02 0.07 0.12 -0.04 2.03 2.16 1xkqA1 PRO 206 HG3 -0.02 0.16 0.11 -0.04 2.03 2.24 1xkqA1 PRO 206 HD2 -0.05 -0.01 0.24 -0.04 3.68 3.82 1xkqA1 PRO 206 HD3 -0.04 0.35 0.33 -0.04 3.65 4.25 1xkqA1 ASP 207 H -0.01 0.24 0.19 -0.55 8.40 8.27 1xkqA1 ASP 207 HA -0.00 0.06 0.37 -0.75 4.63 4.30 1xkqA1 ASP 207 HB2 0.01 0.03 0.09 -0.04 2.71 2.81 1xkqA1 ASP 207 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 1xkqA1 GLN 208 H -0.01 0.05 -0.39 -0.55 8.47 7.58 1xkqA1 GLN 208 HA 0.00 0.14 0.51 -0.75 4.36 4.26 1xkqA1 GLN 208 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 1xkqA1 GLN 208 HB3 0.00 0.08 -0.01 -0.04 2.02 2.05 1xkqA1 GLN 208 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 1xkqA1 GLN 208 HG3 0.00 -0.08 0.01 -0.04 2.39 2.28 1xkqA1 GLN 208 HE21 0.01 0.05 0.00 -0.04 6.97 6.98 1xkqA1 GLN 208 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 1xkqA1 ALA 209 H -0.03 0.15 -0.15 -0.55 8.40 7.82 1xkqA1 ALA 209 HA -0.03 0.11 0.45 -0.75 4.34 4.13 1xkqA1 ALA 209 HB3 -0.06 0.04 0.08 -0.04 1.41 1.43 1xkqA1 SER 210 H -0.09 0.52 -0.20 -0.55 8.46 8.14 1xkqA1 SER 210 HA -0.25 0.03 0.33 -0.75 4.49 3.86 1xkqA1 SER 210 HB2 -0.12 0.09 0.07 -0.04 3.95 3.94 1xkqA1 SER 210 HB3 -0.40 -0.05 -0.04 -0.04 3.93 3.40 1xkqA1 GLN 211 H -0.09 0.46 -0.24 -0.55 8.47 8.05 1xkqA1 GLN 211 HA 0.07 -0.01 0.40 -0.75 4.36 4.07 1xkqA1 GLN 211 HB2 0.05 0.12 0.18 -0.04 2.15 2.45 1xkqA1 GLN 211 HB3 0.03 0.10 0.09 -0.04 2.02 2.20 1xkqA1 GLN 211 HG2 0.07 0.02 0.01 -0.04 2.40 2.46 1xkqA1 GLN 211 HG3 0.09 -0.00 -0.06 -0.04 2.39 2.37 1xkqA1 GLN 211 HE21 0.14 -0.01 0.01 -0.04 6.97 7.06 1xkqA1 GLN 211 HE22 0.10 0.02 0.02 -0.04 7.69 7.78 1xkqA1 LYS 212 H -0.01 0.39 -0.29 -0.55 8.42 7.95 1xkqA1 LYS 212 HA 0.07 0.03 0.41 -0.75 4.32 4.08 1xkqA1 LYS 212 HB2 0.02 0.12 0.16 -0.04 1.87 2.13 1xkqA1 LYS 212 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 1xkqA1 LYS 212 HG2 0.05 -0.03 0.04 -0.04 1.46 1.47 1xkqA1 LYS 212 HG3 0.02 0.24 0.11 -0.04 1.46 1.78 1xkqA1 LYS 212 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 1xkqA1 LYS 212 HD3 0.04 0.00 -0.00 -0.04 1.68 1.67 1xkqA1 LYS 212 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1xkqA1 LYS 212 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1xkqA1 PHE 213 H 0.04 0.44 -0.30 -0.55 8.34 7.97 1xkqA1 PHE 213 HA -0.04 0.03 0.42 -0.75 4.62 4.28 1xkqA1 PHE 213 HB2 -0.14 0.02 0.08 -0.04 3.15 3.07 1xkqA1 PHE 213 HB3 -0.32 0.16 0.24 -0.04 3.06 3.10 1xkqA1 PHE 213 HD2 -0.09 0.00 -0.02 -0.04 7.28 7.14 1xkqA1 PHE 213 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.33 1xkqA1 PHE 213 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.27 1xkqA1 TYR 214 H -0.17 0.65 0.03 -0.55 8.29 8.24 1xkqA1 TYR 214 HA -0.21 -0.04 0.32 -0.75 4.56 3.88 1xkqA1 TYR 214 HB2 0.04 0.11 0.15 -0.04 3.06 3.31 1xkqA1 TYR 214 HB3 -0.00 -0.05 0.01 -0.04 2.98 2.90 1xkqA1 TYR 214 HD2 0.06 0.00 -0.05 -0.04 7.15 7.12 1xkqA1 TYR 214 HE2 0.16 -0.02 -0.05 -0.04 6.85 6.89 1xkqA1 ASN 215 H 0.14 0.65 -0.10 -0.55 8.53 8.68 1xkqA1 ASN 215 HA 0.07 0.00 0.36 -0.75 4.76 4.45 1xkqA1 ASN 215 HB2 0.11 0.07 0.10 -0.04 2.88 3.12 1xkqA1 ASN 215 HB3 0.07 -0.01 0.01 -0.04 2.79 2.82 1xkqA1 ASN 215 HD21 0.08 -0.09 -0.07 -0.04 7.03 6.90 1xkqA1 ASN 215 HD22 0.07 -0.03 -0.11 -0.04 7.74 7.63 1xkqA1 PHE 216 H 0.21 0.52 -0.22 -0.55 8.34 8.30 1xkqA1 PHE 216 HA 0.17 0.03 0.43 -0.75 4.62 4.50 1xkqA1 PHE 216 HB2 0.03 0.05 0.14 -0.04 3.15 3.33 1xkqA1 PHE 216 HB3 -0.03 0.06 0.18 -0.04 3.06 3.22 1xkqA1 PHE 216 HD2 -0.06 0.01 -0.23 -0.04 7.28 6.96 1xkqA1 PHE 216 HE2 -0.22 -0.01 -0.05 -0.04 7.38 7.06 1xkqA1 PHE 216 HZ -0.35 0.00 -0.03 -0.04 7.32 6.90 1xkqA1 MET 217 H 0.03 0.63 -0.04 -0.55 8.47 8.54 1xkqA1 MET 217 HA 0.11 0.01 0.41 -0.75 4.52 4.29 1xkqA1 MET 217 HB2 -0.20 0.07 0.12 -0.04 2.15 2.10 1xkqA1 MET 217 HB3 -0.12 -0.06 -0.06 -0.04 2.03 1.76 1xkqA1 MET 217 HG2 -0.49 0.10 0.06 -0.04 2.63 2.26 1xkqA1 MET 217 HG3 -1.16 -0.12 -0.06 -0.04 2.56 1.18 1xkqA1 MET 217 HE3 0.13 -0.00 -0.03 -0.04 2.10 2.15 1xkqA1 ALA 218 H 0.01 0.58 -0.19 -0.55 8.40 8.26 1xkqA1 ALA 218 HA -0.02 0.02 0.24 -0.75 4.34 3.82 1xkqA1 ALA 218 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 1xkqA1 SER 219 H -0.01 0.36 -0.33 -0.55 8.46 7.93 1xkqA1 SER 219 HA -0.12 0.15 0.67 -0.75 4.49 4.44 1xkqA1 SER 219 HB2 -0.27 -0.08 0.13 -0.04 3.95 3.68 1xkqA1 SER 219 HB3 -0.10 -0.04 0.07 -0.04 3.93 3.82 1xkqA1 HIS 220 H 0.01 0.35 -0.33 -0.55 8.41 7.90 1xkqA1 HIS 220 HA -0.14 0.14 0.96 -0.75 4.63 4.83 1xkqA1 HIS 220 HB2 -0.17 0.04 0.18 -0.04 3.26 3.27 1xkqA1 HIS 220 HB3 -0.14 -0.10 0.04 -0.04 3.20 2.97 1xkqA1 HIS 220 HD2 -0.22 -0.01 0.01 -0.04 6.97 6.71 1xkqA1 HIS 220 HE1 -0.92 -0.06 -0.01 -0.04 7.75 6.71 1xkqA1 LYS 221 H -0.06 0.23 0.06 -0.55 8.42 8.09 1xkqA1 LYS 221 HA -0.02 0.17 0.05 -0.75 4.32 3.77 1xkqA1 LYS 221 HB2 -0.02 0.04 0.06 -0.04 1.87 1.91 1xkqA1 LYS 221 HB3 -0.04 0.05 0.08 -0.04 1.79 1.84 1xkqA1 LYS 221 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1xkqA1 LYS 221 HG3 -0.01 0.06 -0.28 -0.04 1.46 1.18 1xkqA1 LYS 221 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1xkqA1 LYS 221 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1xkqA1 LYS 221 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xkqA1 LYS 221 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 1xkqA1 GLU 222 H 0.02 0.04 -0.39 -0.55 8.60 7.72 1xkqA1 GLU 222 HA 0.00 0.12 0.38 -0.75 4.29 4.03 1xkqA1 GLU 222 HB2 -0.01 0.01 -0.06 -0.04 2.09 1.99 1xkqA1 GLU 222 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 1xkqA1 GLU 222 HG2 0.04 0.05 -0.31 -0.04 2.34 2.08 1xkqA1 GLU 222 HG3 -0.00 -0.02 -0.09 -0.04 2.34 2.19 1xkqA1 CYS 223 H 0.04 0.47 -0.38 -0.55 8.50 8.09 1xkqA1 CYS 223 HA 0.04 0.07 0.74 -0.75 4.58 4.67 1xkqA1 CYS 223 HB2 0.06 0.35 0.31 -0.04 2.97 3.64 1xkqA1 CYS 223 HB3 0.04 -0.15 0.07 -0.04 2.97 2.89 1xkqA1 ILE 224 H 0.01 0.58 0.06 -0.55 8.25 8.34 1xkqA1 ILE 224 HA -0.01 0.14 0.85 -0.75 4.18 4.41 1xkqA1 ILE 224 HB -0.02 0.09 0.04 -0.04 1.89 1.95 1xkqA1 ILE 224 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.35 1xkqA1 ILE 224 HG13 -0.02 -0.00 -0.43 -0.04 1.21 0.72 1xkqA1 ILE 224 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.81 1xkqA1 ILE 224 HD13 -0.04 -0.03 -0.21 -0.04 0.88 0.56 1xkqA1 PRO 225 HA -0.02 0.02 0.45 -0.51 4.44 4.38 1xkqA1 PRO 225 HB2 -0.02 0.02 0.13 -0.04 2.28 2.36 1xkqA1 PRO 225 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1xkqA1 PRO 225 HG2 -0.01 0.00 -0.09 -0.04 2.03 1.89 1xkqA1 PRO 225 HG3 -0.01 0.26 0.01 -0.04 2.03 2.26 1xkqA1 PRO 225 HD2 -0.01 -0.01 -0.14 -0.04 3.68 3.48 1xkqA1 PRO 225 HD3 -0.00 0.23 -0.51 -0.04 3.65 3.32 1xkqA1 ILE 226 H -0.03 0.34 -0.07 -0.55 8.25 7.94 1xkqA1 ILE 226 HA -0.04 0.07 0.40 -0.75 4.18 3.85 1xkqA1 ILE 226 HB -0.05 -0.06 0.14 -0.04 1.89 1.87 1xkqA1 ILE 226 HG12 -0.06 0.02 0.06 -0.04 1.49 1.47 1xkqA1 ILE 226 HG13 -0.05 0.04 0.09 -0.04 1.21 1.26 1xkqA1 ILE 226 HG23 -0.06 -0.04 -0.07 -0.04 0.93 0.72 1xkqA1 ILE 226 HD13 -0.09 -0.03 0.00 -0.04 0.88 0.73 1xkqA1 GLY 227 H -0.03 0.48 -0.34 -0.55 8.43 7.99 1xkqA1 GLY 227 HA2 -0.04 0.21 0.31 -0.51 4.01 3.99 1xkqA1 GLY 227 HA3 -0.04 0.06 0.55 -0.51 4.01 4.07 1xkqA1 ALA 228 H -0.03 0.14 -0.13 -0.55 8.40 7.83 1xkqA1 ALA 228 HA -0.01 0.11 0.66 -0.75 4.34 4.34 1xkqA1 ALA 228 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.28 1xkqA1 ALA 229 H -0.01 0.11 0.09 -0.55 8.40 8.05 1xkqA1 ALA 229 HA -0.03 0.08 0.47 -0.75 4.34 4.11 1xkqA1 ALA 229 HB3 -0.07 0.00 0.03 -0.04 1.41 1.33 1xkqA1 GLY 230 H -0.01 0.30 0.20 -0.55 8.43 8.37 1xkqA1 GLY 230 HA2 0.30 0.08 0.52 -0.51 4.01 4.40 1xkqA1 GLY 230 HA3 0.09 0.09 0.38 -0.51 4.01 4.06 1xkqA1 LYS 231 H 0.16 0.14 0.22 -0.55 8.42 8.38 1xkqA1 LYS 231 HA -0.15 0.25 0.93 -0.75 4.32 4.60 1xkqA1 LYS 231 HB2 -0.86 -0.05 0.11 -0.04 1.87 1.02 1xkqA1 LYS 231 HB3 -0.27 -0.03 0.12 -0.04 1.79 1.57 1xkqA1 LYS 231 HG2 -0.11 0.13 -0.16 -0.04 1.46 1.28 1xkqA1 LYS 231 HG3 -0.18 0.05 -0.00 -0.04 1.46 1.29 1xkqA1 LYS 231 HD2 -0.12 -0.02 0.09 -0.04 1.69 1.59 1xkqA1 LYS 231 HD3 -0.13 0.04 -0.02 -0.04 1.68 1.53 1xkqA1 LYS 231 HE2 -0.07 0.01 -0.00 -0.04 2.99 2.89 1xkqA1 LYS 231 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.85 1xkqA1 PRO 232 HA -0.04 0.03 0.35 -0.51 4.44 4.27 1xkqA1 PRO 232 HB2 -0.05 0.07 0.02 -0.04 2.28 2.27 1xkqA1 PRO 232 HB3 -0.02 0.03 -0.17 -0.04 2.02 1.82 1xkqA1 PRO 232 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 1xkqA1 PRO 232 HG3 -0.04 0.00 0.05 -0.04 2.03 2.01 1xkqA1 PRO 232 HD2 -0.11 0.12 0.22 -0.04 3.68 3.87 1xkqA1 PRO 232 HD3 -0.10 0.32 0.30 -0.04 3.65 4.13 1xkqA1 GLU 233 H -0.16 0.15 -0.27 -0.55 8.60 7.78 1xkqA1 GLU 233 HA -0.06 0.09 0.36 -0.75 4.29 3.93 1xkqA1 GLU 233 HB2 -0.19 0.01 -0.01 -0.04 2.09 1.86 1xkqA1 GLU 233 HB3 -0.06 0.10 -0.01 -0.04 1.99 1.97 1xkqA1 GLU 233 HG2 -0.08 0.11 -0.01 -0.04 2.34 2.32 1xkqA1 GLU 233 HG3 -0.06 0.05 -0.02 -0.04 2.34 2.27 1xkqA1 HIS 234 H -0.27 0.19 -0.24 -0.55 8.41 7.55 1xkqA1 HIS 234 HA -0.03 0.10 0.35 -0.75 4.63 4.30 1xkqA1 HIS 234 HB2 -0.03 0.11 0.12 -0.04 3.26 3.42 1xkqA1 HIS 234 HB3 -0.03 0.03 0.01 -0.04 3.20 3.16 1xkqA1 HIS 234 HD2 -0.03 0.05 -0.03 -0.04 6.97 6.92 1xkqA1 HIS 234 HE1 -0.04 0.26 0.03 -0.04 7.75 7.96 1xkqA1 ILE 235 H 0.04 0.24 -0.30 -0.55 8.25 7.68 1xkqA1 ILE 235 HA 0.04 0.13 0.57 -0.75 4.18 4.16 1xkqA1 ILE 235 HB 0.01 0.05 0.05 -0.04 1.89 1.96 1xkqA1 ILE 235 HG12 0.01 0.01 -0.04 -0.04 1.49 1.42 1xkqA1 ILE 235 HG13 0.03 0.02 -0.09 -0.04 1.21 1.13 1xkqA1 ILE 235 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 1xkqA1 ILE 235 HD13 0.03 -0.07 -0.08 -0.04 0.88 0.72 1xkqA1 ALA 236 H -0.01 0.39 -0.04 -0.55 8.40 8.20 1xkqA1 ALA 236 HA -0.02 0.03 0.38 -0.75 4.34 3.98 1xkqA1 ALA 236 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.32 1xkqA1 ASN 237 H -0.00 0.61 -0.17 -0.55 8.53 8.42 1xkqA1 ASN 237 HA -0.01 0.06 0.34 -0.75 4.76 4.39 1xkqA1 ASN 237 HB2 0.02 0.08 0.05 -0.04 2.88 2.99 1xkqA1 ASN 237 HB3 0.01 0.01 -0.04 -0.04 2.79 2.72 1xkqA1 ASN 237 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.87 1xkqA1 ASN 237 HD22 0.04 -0.02 -0.07 -0.04 7.74 7.66 1xkqA1 ILE 238 H 0.03 0.23 -0.39 -0.55 8.25 7.57 1xkqA1 ILE 238 HA 0.11 0.06 0.39 -0.75 4.18 3.99 1xkqA1 ILE 238 HB 0.04 0.09 0.09 -0.04 1.89 2.07 1xkqA1 ILE 238 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.41 1xkqA1 ILE 238 HG13 0.01 0.13 0.10 -0.04 1.21 1.41 1xkqA1 ILE 238 HG23 0.08 -0.00 -0.10 -0.04 0.93 0.86 1xkqA1 ILE 238 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 1xkqA1 ILE 239 H 0.03 0.45 -0.19 -0.55 8.25 8.00 1xkqA1 ILE 239 HA 0.08 0.04 0.30 -0.75 4.18 3.84 1xkqA1 ILE 239 HB -0.00 0.07 0.09 -0.04 1.89 2.01 1xkqA1 ILE 239 HG12 0.06 -0.01 -0.12 -0.04 1.49 1.38 1xkqA1 ILE 239 HG13 0.04 0.21 -0.01 -0.04 1.21 1.40 1xkqA1 ILE 239 HG23 0.15 -0.01 -0.21 -0.04 0.93 0.82 1xkqA1 ILE 239 HD13 0.05 -0.04 -0.16 -0.04 0.88 0.69 1xkqA1 LEU 240 H -0.09 0.57 -0.15 -0.55 8.37 8.15 1xkqA1 LEU 240 HA -0.29 0.04 0.32 -0.75 4.35 3.67 1xkqA1 LEU 240 HB2 -0.10 0.08 0.10 -0.04 1.64 1.68 1xkqA1 LEU 240 HB3 0.07 0.00 -0.11 -0.04 1.64 1.56 1xkqA1 LEU 240 HG -1.22 0.02 -0.08 -0.04 1.64 0.31 1xkqA1 LEU 240 HD13 -0.91 0.00 -0.08 -0.04 0.93 -0.10 1xkqA1 LEU 240 HD23 -0.16 -0.01 -0.20 -0.04 0.89 0.47 1xkqA1 PHE 241 H 0.21 0.48 -0.27 -0.55 8.34 8.20 1xkqA1 PHE 241 HA 0.09 -0.00 0.38 -0.75 4.62 4.33 1xkqA1 PHE 241 HB2 0.03 0.01 0.09 -0.04 3.15 3.24 1xkqA1 PHE 241 HB3 0.03 0.12 0.15 -0.04 3.06 3.32 1xkqA1 PHE 241 HD2 0.04 -0.00 -0.07 -0.04 7.28 7.21 1xkqA1 PHE 241 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.28 1xkqA1 PHE 241 HZ 0.04 0.04 -0.12 -0.04 7.32 7.24 1xkqA1 LEU 242 H 0.16 0.51 -0.24 -0.55 8.37 8.25 1xkqA1 LEU 242 HA -0.11 0.05 0.36 -0.75 4.35 3.90 1xkqA1 LEU 242 HB2 0.08 0.06 0.03 -0.04 1.64 1.78 1xkqA1 LEU 242 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1xkqA1 LEU 242 HG 0.20 0.13 0.01 -0.04 1.64 1.93 1xkqA1 LEU 242 HD13 0.07 -0.06 -0.13 -0.04 0.93 0.78 1xkqA1 LEU 242 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.88 1xkqA1 ALA 243 H 0.12 0.32 -0.43 -0.55 8.40 7.86 1xkqA1 ALA 243 HA 0.12 0.08 0.45 -0.75 4.34 4.23 1xkqA1 ALA 243 HB3 0.21 -0.02 -0.02 -0.04 1.41 1.54 1xkqA1 ASP 244 H 0.12 0.33 -0.46 -0.55 8.40 7.84 1xkqA1 ASP 244 HA 0.13 0.09 0.56 -0.75 4.63 4.66 1xkqA1 ASP 244 HB2 0.16 0.16 0.11 -0.04 2.71 3.10 1xkqA1 ASP 244 HB3 -0.10 -0.02 0.29 -0.04 2.70 2.82 1xkqA1 ARG 245 H 0.09 0.41 0.13 -0.55 8.46 8.53 1xkqA1 ARG 245 HA 0.07 0.11 0.24 -0.75 4.34 4.00 1xkqA1 ARG 245 HB2 0.10 0.15 0.10 -0.04 1.90 2.21 1xkqA1 ARG 245 HB3 0.08 -0.05 0.11 -0.04 1.80 1.90 1xkqA1 ARG 245 HG2 0.23 -0.08 -0.20 -0.04 1.67 1.58 1xkqA1 ARG 245 HG3 0.31 0.03 0.04 -0.04 1.67 2.00 1xkqA1 ARG 245 HD2 0.10 -0.04 0.02 -0.04 3.22 3.26 1xkqA1 ARG 245 HD3 0.24 -0.02 0.01 -0.04 3.22 3.41 1xkqA1 ASN 246 H -0.01 0.11 -0.19 -0.55 8.53 7.90 1xkqA1 ASN 246 HA -0.02 0.07 0.37 -0.75 4.76 4.42 1xkqA1 ASN 246 HB2 -0.04 0.04 0.10 -0.04 2.88 2.94 1xkqA1 ASN 246 HB3 -0.05 -0.05 0.04 -0.04 2.79 2.69 1xkqA1 ASN 246 HD21 -0.03 -0.03 -0.06 -0.04 7.03 6.86 1xkqA1 ASN 246 HD22 -0.04 -0.02 -0.09 -0.04 7.74 7.55 1xkqA1 LEU 247 H -0.06 0.16 -0.30 -0.55 8.37 7.63 1xkqA1 LEU 247 HA 0.02 0.10 0.71 -0.75 4.35 4.42 1xkqA1 LEU 247 HB2 -0.09 0.05 0.17 -0.04 1.64 1.72 1xkqA1 LEU 247 HB3 -0.08 0.01 -0.01 -0.04 1.64 1.52 1xkqA1 LEU 247 HG 0.17 -0.03 0.01 -0.04 1.64 1.75 1xkqA1 LEU 247 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 1xkqA1 LEU 247 HD23 0.13 -0.01 0.00 -0.04 0.89 0.97 1xkqA1 SER 248 H -0.29 0.69 0.12 -0.55 8.46 8.43 1xkqA1 SER 248 HA -0.12 0.06 0.66 -0.75 4.49 4.34 1xkqA1 SER 248 HB2 -0.27 -0.13 0.08 -0.04 3.95 3.58 1xkqA1 SER 248 HB3 -1.48 -0.06 -0.05 -0.04 3.93 2.29 1xkqA1 PHE 249 H 0.13 0.41 -0.34 -0.55 8.34 7.98 1xkqA1 PHE 249 HA 0.00 0.03 0.35 -0.75 4.62 4.24 1xkqA1 PHE 249 HB2 0.00 0.32 0.12 -0.04 3.15 3.54 1xkqA1 PHE 249 HB3 0.03 -0.15 0.03 -0.04 3.06 2.93 1xkqA1 PHE 249 HD2 0.05 -0.03 -0.06 -0.04 7.28 7.20 1xkqA1 PHE 249 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 1xkqA1 PHE 249 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.26 1xkqA1 TYR 250 H 0.32 0.06 -0.21 -0.55 8.29 7.91 1xkqA1 TYR 250 HA -0.31 0.10 0.37 -0.75 4.56 3.96 1xkqA1 TYR 250 HB2 0.17 -0.02 0.07 -0.04 3.06 3.24 1xkqA1 TYR 250 HB3 0.05 -0.03 -0.03 -0.04 2.98 2.93 1xkqA1 TYR 250 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1xkqA1 TYR 250 HE2 0.04 -0.02 0.00 -0.04 6.85 6.83 1xkqA1 ILE 251 H -0.00 0.77 -0.21 -0.55 8.25 8.26 1xkqA1 ILE 251 HA -0.06 -0.02 0.65 -0.75 4.18 3.99 1xkqA1 ILE 251 HB -0.01 0.15 0.12 -0.04 1.89 2.12 1xkqA1 ILE 251 HG12 0.07 -0.06 -0.02 -0.04 1.49 1.44 1xkqA1 ILE 251 HG13 0.10 0.03 -0.00 -0.04 1.21 1.30 1xkqA1 ILE 251 HG23 0.02 -0.05 -0.10 -0.04 0.93 0.76 1xkqA1 ILE 251 HD13 0.22 -0.03 -0.02 -0.04 0.88 1.02 1xkqA1 LEU 252 H -0.12 0.18 0.13 -0.55 8.37 8.00 1xkqA1 LEU 252 HA -0.09 0.14 0.71 -0.75 4.35 4.35 1xkqA1 LEU 252 HB2 -0.21 0.20 -0.27 -0.04 1.64 1.31 1xkqA1 LEU 252 HB3 -0.19 -0.06 0.03 -0.04 1.64 1.39 1xkqA1 LEU 252 HG -0.11 -0.04 0.12 -0.04 1.64 1.57 1xkqA1 LEU 252 HD13 -0.15 0.02 0.00 -0.04 0.93 0.76 1xkqA1 LEU 252 HD23 -0.10 0.01 -0.30 -0.04 0.89 0.47 1xkqA1 GLY 253 H -0.05 0.72 0.36 -0.55 8.43 8.91 1xkqA1 GLY 253 HA2 -0.04 0.09 0.29 -0.51 4.01 3.84 1xkqA1 GLY 253 HA3 -0.06 0.05 0.48 -0.51 4.01 3.97 1xkqA1 GLN 254 H -0.02 0.14 -0.06 -0.55 8.47 7.97 1xkqA1 GLN 254 HA -0.01 0.20 0.86 -0.75 4.36 4.66 1xkqA1 GLN 254 HB2 -0.00 -0.01 -0.05 -0.04 2.15 2.04 1xkqA1 GLN 254 HB3 0.00 -0.05 -0.09 -0.04 2.02 1.84 1xkqA1 GLN 254 HG2 -0.04 0.15 -0.32 -0.04 2.40 2.15 1xkqA1 GLN 254 HG3 -0.02 -0.01 -0.06 -0.04 2.39 2.26 1xkqA1 GLN 254 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.84 1xkqA1 GLN 254 HE22 -0.05 0.14 -0.08 -0.04 7.69 7.66 1xkqA1 SER 255 H 0.00 0.24 -0.02 -0.55 8.46 8.14 1xkqA1 SER 255 HA 0.02 0.28 0.72 -0.75 4.49 4.75 1xkqA1 SER 255 HB2 0.01 0.05 -0.21 -0.04 3.95 3.76 1xkqA1 SER 255 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 1xkqA1 ILE 256 H 0.03 0.53 0.08 -0.55 8.25 8.34 1xkqA1 ILE 256 HA 0.02 0.04 0.45 -0.75 4.18 3.93 1xkqA1 ILE 256 HB 0.04 -0.01 0.12 -0.04 1.89 2.00 1xkqA1 ILE 256 HG12 0.04 0.00 -0.03 -0.04 1.49 1.47 1xkqA1 ILE 256 HG13 0.05 0.03 -0.01 -0.04 1.21 1.24 1xkqA1 ILE 256 HG23 0.01 0.00 -0.19 -0.04 0.93 0.72 1xkqA1 ILE 256 HD13 0.12 0.02 -0.03 -0.04 0.88 0.95 1xkqA1 VAL 257 H 0.00 0.17 0.20 -0.55 8.24 8.06 1xkqA1 VAL 257 HA 0.00 0.19 0.63 -0.75 4.13 4.20 1xkqA1 VAL 257 HB -0.00 -0.01 0.16 -0.04 2.12 2.22 1xkqA1 VAL 257 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.78 1xkqA1 VAL 257 HG23 0.00 0.04 0.05 -0.04 0.95 1.00 1xkqA1 ALA 258 H -0.00 0.64 0.07 -0.55 8.40 8.56 1xkqA1 ALA 258 HA -0.02 0.13 0.77 -0.75 4.34 4.47 1xkqA1 ALA 258 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1xkqA1 ASP 259 H -0.02 0.14 0.03 -0.55 8.40 8.01 1xkqA1 ASP 259 HA -0.02 0.16 0.93 -0.75 4.63 4.95 1xkqA1 ASP 259 HB2 -0.00 0.02 0.26 -0.04 2.71 2.95 1xkqA1 ASP 259 HB3 -0.00 0.14 -0.19 -0.04 2.70 2.60 1xkqA1 GLY 260 H -0.05 0.15 0.08 -0.55 8.43 8.07 1xkqA1 GLY 260 HA2 -0.06 0.11 0.34 -0.51 4.01 3.90 1xkqA1 GLY 260 HA3 -0.05 0.15 0.41 -0.51 4.01 4.01 1xkqA1 GLY 261 H -0.02 -0.12 -0.43 -0.55 8.43 7.32 1xkqA1 GLY 261 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 1xkqA1 GLY 261 HA3 -0.02 0.25 0.59 -0.51 4.01 4.32 1xkqA1 THR 262 H -0.01 0.36 -0.18 -0.55 8.28 7.90 1xkqA1 THR 262 HA 0.01 0.31 0.36 -0.75 4.39 4.32 1xkqA1 THR 262 HB 0.01 -0.24 0.20 -0.04 4.32 4.25 1xkqA1 THR 262 HG23 0.03 0.01 -0.04 -0.04 1.22 1.17 1xkqA1 SER 263 H 0.00 -0.05 -0.17 -0.55 8.46 7.70 1xkqA1 SER 263 HA 0.02 0.15 0.45 -0.75 4.49 4.35 1xkqA1 SER 263 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 1xkqA1 SER 263 HB3 0.01 -0.06 0.07 -0.04 3.93 3.91 1xkqA1 LEU 264 H 0.00 0.38 -0.46 -0.55 8.37 7.74 1xkqA1 LEU 264 HA 0.00 0.10 0.60 -0.75 4.35 4.31 1xkqA1 LEU 264 HB2 -0.00 0.18 0.06 -0.04 1.64 1.84 1xkqA1 LEU 264 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.70 1xkqA1 LEU 264 HG -0.00 -0.18 -0.06 -0.04 1.64 1.36 1xkqA1 LEU 264 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1xkqA1 LEU 264 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 1xkqA1 VAL 265 H 0.01 0.35 -0.33 -0.55 8.24 7.72 1xkqA1 VAL 265 HA 0.01 0.05 0.82 -0.75 4.13 4.25 1xkqA1 VAL 265 HB 0.01 0.17 0.16 -0.04 2.12 2.42 1xkqA1 VAL 265 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 1xkqA1 VAL 265 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 1xkqA1 MET 266 H 0.01 0.13 0.17 -0.55 8.47 8.23 1xkqA1 MET 266 HA 0.02 0.14 0.61 -0.75 4.52 4.54 1xkqA1 MET 266 HB2 0.02 0.12 0.11 -0.04 2.15 2.36 1xkqA1 MET 266 HB3 0.02 -0.12 0.07 -0.04 2.03 1.97 1xkqA1 MET 266 HG2 0.03 -0.20 0.08 -0.04 2.63 2.49 1xkqA1 MET 266 HG3 0.02 0.07 0.09 -0.04 2.56 2.70 1xkqA1 MET 266 HE3 0.01 0.02 0.01 -0.04 2.10 2.11 1xkqA1 GLY 267 H 0.03 0.15 0.17 -0.55 8.43 8.24 1xkqA1 GLY 267 HA2 0.03 0.15 0.34 -0.51 4.01 4.02 1xkqA1 GLY 267 HA3 0.04 0.03 0.34 -0.51 4.01 3.91 1xkqA1 THR 268 H 0.05 0.06 -0.16 -0.55 8.28 7.69 1xkqA1 THR 268 HA 0.16 0.08 0.40 -0.75 4.39 4.27 1xkqA1 THR 268 HB 0.06 0.05 0.04 -0.04 4.32 4.44 1xkqA1 THR 268 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 1xkqA1 GLN 269 H 0.03 0.22 -0.47 -0.55 8.47 7.71 1xkqA1 GLN 269 HA 0.03 0.17 0.48 -0.75 4.36 4.28 1xkqA1 GLN 269 HB2 0.01 0.15 0.13 -0.04 2.15 2.41 1xkqA1 GLN 269 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1xkqA1 GLN 269 HG2 0.02 0.04 0.04 -0.04 2.40 2.45 1xkqA1 GLN 269 HG3 0.02 -0.11 -0.03 -0.04 2.39 2.23 1xkqA1 GLN 269 HE21 0.01 0.05 0.06 -0.04 6.97 7.05 1xkqA1 GLN 269 HE22 0.01 -0.01 0.02 -0.04 7.69 7.68 1xkqA1 ALA 270 H -0.03 0.34 -0.67 -0.55 8.40 7.49 1xkqA1 ALA 270 HA -0.08 0.03 0.55 -0.75 4.34 4.08 1xkqA1 ALA 270 HB3 -0.23 -0.01 0.06 -0.04 1.41 1.19 1xkqA1 HIS 271 H 0.01 0.41 -0.14 -0.55 8.41 8.15 1xkqA1 HIS 271 HA 0.02 0.09 0.83 -0.75 4.63 4.82 1xkqA1 HIS 271 HB2 0.02 0.08 0.09 -0.04 3.26 3.41 1xkqA1 HIS 271 HB3 0.02 0.02 0.05 -0.04 3.20 3.24 1xkqA1 HIS 271 HD2 0.02 0.00 0.04 -0.04 6.97 6.99 1xkqA1 HIS 271 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.66 1xkqA1 ASP 272 H 0.09 0.10 0.13 -0.55 8.40 8.18 1xkqA1 ASP 272 HA 0.04 0.11 0.63 -0.75 4.63 4.65 1xkqA1 ASP 272 HB2 0.03 -0.00 0.04 -0.04 2.71 2.74 1xkqA1 ASP 272 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 1xkqA1 VAL 273 H 0.03 0.08 0.06 -0.55 8.24 7.85 1xkqA1 VAL 273 HA 0.02 0.12 0.15 -0.75 4.13 3.67 1xkqA1 VAL 273 HB 0.01 0.00 0.07 -0.04 2.12 2.17 1xkqA1 VAL 273 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1xkqA1 VAL 273 HG23 0.02 0.01 0.05 -0.04 0.95 0.99