============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 5 1.000 -7.875 29.146 -1.653 -99.200 -91.000 TYR 7 0.840 -9.335 33.926 -6.009 -99.200 -91.000 HIS 13 0.900 -15.880 40.196 8.433 -99.200 -91.000 HIS 17 0.900 -18.346 35.642 3.581 -99.200 -91.000 HIS 18 0.900 -24.060 39.470 -0.932 -99.200 -91.000 PHE 37 1.000 -1.152 37.916 -12.029 -99.200 -91.000 PHE 45 1.000 -4.362 28.047 -10.118 -99.200 -91.000 TYR 52 0.840 2.809 28.202 -1.208 -99.200 -91.000 TYR 54 0.840 -0.749 32.824 1.986 -99.200 -91.000 TYR 58 0.840 -16.173 30.541 3.803 -99.200 -91.000 HIS 66 0.900 -26.857 24.514 -9.393 -99.200 -91.000 PHE 71 1.000 -22.394 38.404 -8.210 -99.200 -91.000 PHE 72 1.000 -17.902 35.515 -8.433 -99.200 -91.000 TYR 75 0.840 -14.320 35.543 -12.303 -99.200 -91.000 HIS 76 0.900 -14.095 28.999 -18.275 -99.200 -91.000 PHE 81 1.000 -4.116 17.606 -4.504 -99.200 -91.000 TYR 94 0.840 -16.745 29.572 -8.828 -99.200 -91.000 PHE 95 1.000 -9.874 28.892 -14.110 -99.200 -91.000 PHE 97 1.000 -3.462 39.160 -15.188 -99.200 -91.000 TRP 105 1.040 -9.299 41.063 -2.370 -99.200 -91.000 TRP6 105 1.020 -8.683 42.412 -4.149 -99.200 -91.000 HIS 108 0.900 -3.875 44.953 -3.578 -99.200 -91.000 TYR 118 0.840 -9.269 48.664 15.816 -99.200 -91.000 TYR 119 0.840 0.250 43.356 16.121 -99.200 -91.000 PHE 120 1.000 -5.293 38.075 19.102 -99.200 -91.000 TYR 122 0.840 0.442 34.861 17.891 -99.200 -91.000 PHE 130 1.000 5.594 46.496 20.653 -99.200 -91.000 HIS 137 0.900 5.777 56.543 18.511 -99.200 -91.000 TYR 138 0.840 3.935 54.539 15.477 -99.200 -91.000 PHE 139 1.000 3.175 48.506 18.530 -99.200 -91.000 TYR 151 0.840 -7.125 30.949 14.424 -99.200 -91.000 PHE 155 1.000 5.306 29.011 22.470 -99.200 -91.000 TYR 178 0.840 -0.435 46.062 21.545 -99.200 -91.000 TYR 182 0.840 -0.483 51.978 5.957 -99.200 -91.000 TYR 187 0.840 8.623 47.475 15.464 -99.200 -91.000 TYR 189 0.840 3.696 43.806 6.385 -99.200 -91.000 TYR 199 0.840 6.153 34.674 12.969 -99.200 -91.000 PHE 203 1.000 -5.500 40.607 7.042 -99.200 -91.000 HIS 212 0.900 -18.328 39.654 18.608 -99.200 -91.000 TYR 213 0.840 -12.522 45.929 18.657 -99.200 -91.000 PHE 219 1.000 2.496 40.603 11.258 -99.200 -91.000 HIS 233 0.900 15.739 35.513 23.972 -99.200 -91.000 TYR 234 0.840 9.541 34.372 21.772 -99.200 -91.000 TYR 245 0.840 -1.505 44.320 27.578 -99.200 -91.000 PHE 250 1.000 -4.073 31.953 26.906 -99.200 -91.000 HIS 257 0.900 1.878 24.167 24.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qikA1 ASN 2 HA -0.00 -0.05 0.22 -0.75 4.76 4.18 2qikA1 ASN 2 HB2 0.01 -0.00 -0.08 -0.04 2.88 2.76 2qikA1 ASN 2 HB3 0.01 -0.04 -0.21 -0.04 2.79 2.52 2qikA1 ASN 2 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 2qikA1 ASN 2 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 2qikA1 SER 3 H 0.01 0.61 0.25 -0.55 8.46 8.79 2qikA1 SER 3 HA 0.00 0.19 1.00 -0.75 4.49 4.92 2qikA1 SER 3 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2qikA1 SER 3 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 2qikA1 LEU 4 H 0.02 0.17 0.20 -0.55 8.37 8.21 2qikA1 LEU 4 HA 0.06 0.24 0.80 -0.75 4.35 4.70 2qikA1 LEU 4 HB2 0.03 0.17 0.26 -0.04 1.64 2.06 2qikA1 LEU 4 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.62 2qikA1 LEU 4 HG 0.02 -0.03 0.07 -0.04 1.64 1.66 2qikA1 LEU 4 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 2qikA1 LEU 4 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 2qikA1 LEU 5 H 0.12 0.57 0.39 -0.55 8.37 8.89 2qikA1 LEU 5 HA 0.13 0.13 0.92 -0.75 4.35 4.78 2qikA1 LEU 5 HB2 0.09 0.03 -0.14 -0.04 1.64 1.59 2qikA1 LEU 5 HB3 0.13 -0.04 0.08 -0.04 1.64 1.78 2qikA1 LEU 5 HG 0.11 -0.02 -0.47 -0.04 1.64 1.22 2qikA1 LEU 5 HD13 0.21 0.04 -0.14 -0.04 0.93 0.99 2qikA1 LEU 5 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.67 2qikA1 PHE 6 H 0.28 0.83 0.22 -0.55 8.34 9.12 2qikA1 PHE 6 HA 0.14 0.30 0.95 -0.75 4.62 5.25 2qikA1 PHE 6 HB2 0.10 -0.05 -0.11 -0.04 3.15 3.04 2qikA1 PHE 6 HB3 0.14 0.11 0.02 -0.04 3.06 3.28 2qikA1 PHE 6 HD2 0.19 -0.03 -0.32 -0.04 7.28 7.08 2qikA1 PHE 6 HE2 0.15 -0.01 -0.48 -0.04 7.38 6.99 2qikA1 PHE 6 HZ 0.11 0.15 -0.56 -0.04 7.32 6.98 2qikA1 VAL 7 H -0.22 0.69 0.31 -0.55 8.24 8.47 2qikA1 VAL 7 HA -0.19 0.00 1.03 -0.75 4.13 4.21 2qikA1 VAL 7 HB -0.20 0.00 -0.20 -0.04 2.12 1.68 2qikA1 VAL 7 HG13 -0.12 0.02 -0.26 -0.04 0.97 0.58 2qikA1 VAL 7 HG23 0.05 0.07 -0.19 -0.04 0.95 0.85 2qikA1 TYR 8 H -0.65 0.04 0.16 -0.55 8.29 7.29 2qikA1 TYR 8 HA -0.11 0.26 1.04 -0.75 4.56 4.99 2qikA1 TYR 8 HB2 0.07 0.06 0.09 -0.04 3.06 3.24 2qikA1 TYR 8 HB3 -0.02 0.05 -0.25 -0.04 2.98 2.73 2qikA1 TYR 8 HD2 0.06 -0.01 -0.28 -0.04 7.15 6.88 2qikA1 TYR 8 HE2 0.07 0.12 -0.19 -0.04 6.85 6.81 2qikA1 GLY 9 H -0.47 -0.14 0.04 -0.55 8.43 7.30 2qikA1 GLY 9 HA2 -0.60 0.29 0.93 -0.51 4.01 4.12 2qikA1 GLY 9 HA3 -0.56 0.09 0.35 -0.51 4.01 3.38 2qikA1 THR 10 H -0.26 0.29 0.14 -0.55 8.28 7.90 2qikA1 THR 10 HA 0.11 0.12 0.37 -0.75 4.39 4.23 2qikA1 THR 10 HB 0.06 -0.10 0.13 -0.04 4.32 4.37 2qikA1 THR 10 HG23 0.02 0.05 0.10 -0.04 1.22 1.34 2qikA1 LEU 11 H -0.18 -0.07 -0.47 -0.55 8.37 7.10 2qikA1 LEU 11 HA -0.09 0.16 0.41 -0.75 4.35 4.08 2qikA1 LEU 11 HB2 -0.23 -0.16 -0.11 -0.04 1.64 1.09 2qikA1 LEU 11 HB3 -0.21 0.06 -0.06 -0.04 1.64 1.40 2qikA1 LEU 11 HG -0.17 -0.08 -0.15 -0.04 1.64 1.20 2qikA1 LEU 11 HD13 -0.44 0.01 -0.09 -0.04 0.93 0.37 2qikA1 LEU 11 HD23 -0.16 0.03 -0.16 -0.04 0.89 0.55 2qikA1 ARG 12 H -0.02 0.34 -0.31 -0.55 8.46 7.92 2qikA1 ARG 12 HA 0.03 0.05 0.37 -0.75 4.34 4.04 2qikA1 ARG 12 HB2 0.10 0.12 -0.09 -0.04 1.90 1.99 2qikA1 ARG 12 HB3 0.04 0.03 -0.03 -0.04 1.80 1.79 2qikA1 ARG 12 HG2 0.02 0.05 -0.14 -0.04 1.67 1.55 2qikA1 ARG 12 HG3 -0.01 -0.25 -0.35 -0.04 1.67 1.01 2qikA1 ARG 12 HD2 0.13 0.08 0.01 -0.04 3.22 3.40 2qikA1 ARG 12 HD3 0.22 0.00 -0.14 -0.04 3.22 3.27 2qikA1 LYS 13 H -0.11 0.09 0.07 -0.55 8.42 7.92 2qikA1 LYS 13 HA -1.53 0.04 0.31 -0.75 4.32 2.38 2qikA1 LYS 13 HB2 -0.22 0.02 0.10 -0.04 1.87 1.73 2qikA1 LYS 13 HB3 -0.28 -0.00 0.01 -0.04 1.79 1.48 2qikA1 LYS 13 HG2 -1.38 0.00 -0.10 -0.04 1.46 -0.06 2qikA1 LYS 13 HG3 -0.55 0.04 0.01 -0.04 1.46 0.92 2qikA1 LYS 13 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 2qikA1 LYS 13 HD3 -0.16 -0.04 -0.06 -0.04 1.68 1.37 2qikA1 LYS 13 HE2 -0.16 -0.01 -0.04 -0.04 2.99 2.74 2qikA1 LYS 13 HE3 -0.07 0.04 -0.03 -0.04 2.99 2.89 2qikA1 HIS 14 H -0.50 0.12 0.13 -0.55 8.41 7.61 2qikA1 HIS 14 HA -0.04 0.01 0.26 -0.75 4.63 4.10 2qikA1 HIS 14 HB2 -0.05 0.17 0.05 -0.04 3.26 3.39 2qikA1 HIS 14 HB3 -0.03 0.00 0.14 -0.04 3.20 3.27 2qikA1 HIS 14 HD2 -0.03 0.02 -0.20 -0.04 6.97 6.73 2qikA1 HIS 14 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.63 2qikA1 GLU 15 H -0.01 0.33 -0.28 -0.55 8.60 8.09 2qikA1 GLU 15 HA 0.10 0.20 0.80 -0.75 4.29 4.63 2qikA1 GLU 15 HB2 0.07 0.15 -0.19 -0.04 2.09 2.08 2qikA1 GLU 15 HB3 0.17 -0.17 0.09 -0.04 1.99 2.03 2qikA1 GLU 15 HG2 0.07 0.14 -0.52 -0.04 2.34 1.99 2qikA1 GLU 15 HG3 0.19 0.04 -0.14 -0.04 2.34 2.39 2qikA1 LYS 16 H 0.12 0.14 0.17 -0.55 8.42 8.30 2qikA1 LYS 16 HA 0.10 0.08 0.16 -0.75 4.32 3.90 2qikA1 LYS 16 HB2 0.09 0.03 0.10 -0.04 1.87 2.05 2qikA1 LYS 16 HB3 0.09 0.03 0.14 -0.04 1.79 2.01 2qikA1 LYS 16 HG2 0.13 -0.08 0.14 -0.04 1.46 1.61 2qikA1 LYS 16 HG3 0.08 0.03 -0.10 -0.04 1.46 1.43 2qikA1 LYS 16 HD2 0.09 0.02 0.01 -0.04 1.69 1.77 2qikA1 LYS 16 HD3 0.12 0.02 0.05 -0.04 1.68 1.82 2qikA1 LYS 16 HE2 0.15 -0.04 0.05 -0.04 2.99 3.11 2qikA1 LYS 16 HE3 0.11 0.00 0.01 -0.04 2.99 3.07 2qikA1 ASN 17 H 0.02 0.39 -0.12 -0.55 8.53 8.28 2qikA1 ASN 17 HA -0.26 0.20 1.00 -0.75 4.76 4.95 2qikA1 ASN 17 HB2 -0.08 -0.03 -0.20 -0.04 2.88 2.53 2qikA1 ASN 17 HB3 -0.41 -0.04 0.07 -0.04 2.79 2.37 2qikA1 ASN 17 HD21 0.11 0.07 -0.04 -0.04 7.03 7.12 2qikA1 ASN 17 HD22 0.06 -0.09 -0.06 -0.04 7.74 7.61 2qikA1 HIS 18 H 0.07 0.57 -0.16 -0.55 8.41 8.34 2qikA1 HIS 18 HA -0.22 0.08 0.28 -0.75 4.63 4.01 2qikA1 HIS 18 HB2 -0.09 0.22 -0.05 -0.04 3.26 3.31 2qikA1 HIS 18 HB3 -0.05 -0.00 0.05 -0.04 3.20 3.15 2qikA1 HIS 18 HD2 -0.08 0.00 -0.13 -0.04 6.97 6.72 2qikA1 HIS 18 HE1 -0.40 -0.02 -0.09 -0.04 7.75 7.20 2qikA1 HIS 19 H 0.00 0.18 -0.34 -0.55 8.41 7.71 2qikA1 HIS 19 HA -0.17 0.07 0.32 -0.75 4.63 4.10 2qikA1 HIS 19 HB2 -0.09 -0.01 0.04 -0.04 3.26 3.17 2qikA1 HIS 19 HB3 -0.06 0.02 0.05 -0.04 3.20 3.16 2qikA1 HIS 19 HD2 -0.12 -0.03 -0.21 -0.04 6.97 6.57 2qikA1 HIS 19 HE1 -0.12 0.11 0.10 -0.04 7.75 7.80 2qikA1 LEU 20 H -0.80 0.46 -0.38 -0.55 8.37 7.10 2qikA1 LEU 20 HA -0.29 0.05 0.52 -0.75 4.35 3.88 2qikA1 LEU 20 HB2 -0.43 0.10 0.02 -0.04 1.64 1.28 2qikA1 LEU 20 HB3 -0.33 -0.04 -0.00 -0.04 1.64 1.23 2qikA1 LEU 20 HG -1.00 -0.00 0.05 -0.04 1.64 0.65 2qikA1 LEU 20 HD13 -1.17 -0.00 -0.01 -0.04 0.93 -0.30 2qikA1 LEU 20 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.42 2qikA1 LEU 21 H -0.43 0.55 -0.26 -0.55 8.37 7.68 2qikA1 LEU 21 HA -0.24 0.01 0.53 -0.75 4.35 3.90 2qikA1 LEU 21 HB2 -0.69 0.19 -0.03 -0.04 1.64 1.08 2qikA1 LEU 21 HB3 -0.41 -0.10 0.00 -0.04 1.64 1.09 2qikA1 LEU 21 HG -0.47 0.08 0.02 -0.04 1.64 1.23 2qikA1 LEU 21 HD13 -0.81 -0.02 -0.09 -0.04 0.93 -0.03 2qikA1 LEU 21 HD23 -0.25 -0.03 -0.16 -0.04 0.89 0.41 2qikA1 ALA 22 H -0.22 0.42 -0.37 -0.55 8.40 7.68 2qikA1 ALA 22 HA -0.08 0.06 0.31 -0.75 4.34 3.87 2qikA1 ALA 22 HB3 -0.06 0.01 -0.05 -0.04 1.41 1.27 2qikA1 GLN 23 H -0.04 0.07 0.16 -0.55 8.47 8.11 2qikA1 GLN 23 HA -0.01 0.23 0.70 -0.75 4.36 4.52 2qikA1 GLN 23 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 2qikA1 GLN 23 HB3 0.00 0.00 0.16 -0.04 2.02 2.15 2qikA1 GLN 23 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.26 2qikA1 GLN 23 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.34 2qikA1 GLN 23 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 2qikA1 GLN 23 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2qikA1 SER 24 H -0.05 0.55 -0.25 -0.55 8.46 8.16 2qikA1 SER 24 HA 0.03 -0.05 0.53 -0.75 4.49 4.25 2qikA1 SER 24 HB2 -0.03 -0.03 -0.03 -0.04 3.95 3.82 2qikA1 SER 24 HB3 0.11 0.01 -0.12 -0.04 3.93 3.89 2qikA1 ALA 25 H 0.06 0.10 0.27 -0.55 8.40 8.29 2qikA1 ALA 25 HA 0.06 0.10 0.44 -0.75 4.34 4.18 2qikA1 ALA 25 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2qikA1 CYS 26 H 0.01 0.16 0.16 -0.55 8.50 8.28 2qikA1 CYS 26 HA -0.69 0.12 0.78 -0.75 4.58 4.05 2qikA1 CYS 26 HB2 -0.16 0.04 0.06 -0.04 2.97 2.86 2qikA1 CYS 26 HB3 -0.10 -0.02 0.14 -0.04 2.97 2.95 2qikA1 ILE 27 H -0.22 0.48 0.30 -0.55 8.25 8.27 2qikA1 ILE 27 HA -0.07 0.13 0.71 -0.75 4.18 4.20 2qikA1 ILE 27 HB -0.05 -0.01 -0.08 -0.04 1.89 1.71 2qikA1 ILE 27 HG12 -0.03 0.00 -0.18 -0.04 1.49 1.25 2qikA1 ILE 27 HG13 -0.00 -0.01 -0.18 -0.04 1.21 0.97 2qikA1 ILE 27 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.77 2qikA1 ILE 27 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 2qikA1 ASN 28 H -0.15 0.43 0.20 -0.55 8.53 8.47 2qikA1 ASN 28 HA -0.07 0.16 0.73 -0.75 4.76 4.82 2qikA1 ASN 28 HB2 0.02 -0.10 0.07 -0.04 2.88 2.82 2qikA1 ASN 28 HB3 0.01 0.12 0.02 -0.04 2.79 2.91 2qikA1 ASN 28 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.99 2qikA1 ASN 28 HD22 -0.03 -0.04 0.18 -0.04 7.74 7.80 2qikA1 GLU 29 H -0.05 0.21 0.11 -0.55 8.60 8.33 2qikA1 GLU 29 HA -0.01 0.08 0.72 -0.75 4.29 4.33 2qikA1 GLU 29 HB2 0.13 0.01 0.08 -0.04 2.09 2.27 2qikA1 GLU 29 HB3 0.12 0.05 0.10 -0.04 1.99 2.22 2qikA1 GLU 29 HG2 0.01 -0.02 0.02 -0.04 2.34 2.32 2qikA1 GLU 29 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.26 2qikA1 GLN 30 H 0.04 0.05 -0.02 -0.55 8.47 7.99 2qikA1 GLN 30 HA 0.16 0.24 0.96 -0.75 4.36 4.97 2qikA1 GLN 30 HB2 0.08 -0.10 0.20 -0.04 2.15 2.29 2qikA1 GLN 30 HB3 0.13 0.08 0.06 -0.04 2.02 2.25 2qikA1 GLN 30 HG2 0.21 -0.11 -0.08 -0.04 2.40 2.37 2qikA1 GLN 30 HG3 0.23 0.00 -0.03 -0.04 2.39 2.55 2qikA1 GLN 30 HE21 0.12 0.20 -0.00 -0.04 6.97 7.26 2qikA1 GLN 30 HE22 0.30 -0.09 -0.10 -0.04 7.69 7.76 2qikA1 ALA 31 H 0.25 0.39 0.31 -0.55 8.40 8.81 2qikA1 ALA 31 HA 0.14 0.27 0.77 -0.75 4.34 4.78 2qikA1 ALA 31 HB3 0.26 -0.02 -0.29 -0.04 1.41 1.33 2qikA1 ARG 32 H 0.07 0.52 0.33 -0.55 8.46 8.82 2qikA1 ARG 32 HA 0.11 0.27 0.85 -0.75 4.34 4.81 2qikA1 ARG 32 HB2 -0.54 0.04 -0.04 -0.04 1.90 1.32 2qikA1 ARG 32 HB3 -0.36 0.01 -0.23 -0.04 1.80 1.17 2qikA1 ARG 32 HG2 -0.12 0.00 -0.07 -0.04 1.67 1.44 2qikA1 ARG 32 HG3 -0.20 -0.06 -0.32 -0.04 1.67 1.05 2qikA1 ARG 32 HD2 -0.75 0.00 -0.15 -0.04 3.22 2.28 2qikA1 ARG 32 HD3 -0.10 0.02 -0.14 -0.04 3.22 2.96 2qikA1 THR 33 H -0.06 0.66 0.33 -0.55 8.28 8.65 2qikA1 THR 33 HA -0.01 0.10 0.75 -0.75 4.39 4.47 2qikA1 THR 33 HB -0.48 -0.05 -0.23 -0.04 4.32 3.52 2qikA1 THR 33 HG23 -0.15 0.01 -0.21 -0.04 1.22 0.82 2qikA1 LYS 34 H 0.04 0.15 0.17 -0.55 8.42 8.23 2qikA1 LYS 34 HA -0.36 0.16 0.48 -0.75 4.32 3.85 2qikA1 LYS 34 HB2 -0.15 -0.02 0.09 -0.04 1.87 1.75 2qikA1 LYS 34 HB3 -0.06 -0.06 0.17 -0.04 1.79 1.80 2qikA1 LYS 34 HG2 -0.11 -0.07 -0.16 -0.04 1.46 1.07 2qikA1 LYS 34 HG3 -0.38 0.24 0.03 -0.04 1.46 1.31 2qikA1 LYS 34 HD2 -0.10 -0.08 -0.00 -0.04 1.69 1.47 2qikA1 LYS 34 HD3 -0.13 0.23 -0.01 -0.04 1.68 1.73 2qikA1 LYS 34 HE2 -0.33 0.00 -0.13 -0.04 2.99 2.48 2qikA1 LYS 34 HE3 -0.32 -0.06 -0.07 -0.04 2.99 2.50 2qikA1 GLY 35 H -0.15 0.65 0.46 -0.55 8.43 8.84 2qikA1 GLY 35 HA2 0.03 -0.05 0.47 -0.51 4.01 3.95 2qikA1 GLY 35 HA3 0.04 0.09 0.44 -0.51 4.01 4.07 2qikA1 SER 36 H -0.17 0.59 0.33 -0.55 8.46 8.65 2qikA1 SER 36 HA -0.12 0.19 0.90 -0.75 4.49 4.70 2qikA1 SER 36 HB2 0.07 0.05 0.07 -0.04 3.95 4.10 2qikA1 SER 36 HB3 -0.27 0.02 -0.06 -0.04 3.93 3.58 2qikA1 LEU 37 H -0.21 0.21 0.20 -0.55 8.37 8.03 2qikA1 LEU 37 HA -0.12 0.27 0.90 -0.75 4.35 4.64 2qikA1 LEU 37 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 2qikA1 LEU 37 HB3 -0.04 -0.08 0.15 -0.04 1.64 1.63 2qikA1 LEU 37 HG 0.03 0.02 -0.25 -0.04 1.64 1.40 2qikA1 LEU 37 HD13 -0.01 0.06 -0.07 -0.04 0.93 0.87 2qikA1 LEU 37 HD23 0.27 0.01 -0.27 -0.04 0.89 0.85 2qikA1 PHE 38 H 0.05 0.77 0.36 -0.55 8.34 8.97 2qikA1 PHE 38 HA -0.17 0.14 0.82 -0.75 4.62 4.66 2qikA1 PHE 38 HB2 -0.31 0.03 -0.19 -0.04 3.15 2.63 2qikA1 PHE 38 HB3 -0.47 0.08 -0.39 -0.04 3.06 2.24 2qikA1 PHE 38 HD2 -0.54 0.02 -0.55 -0.04 7.28 6.17 2qikA1 PHE 38 HE2 -0.27 -0.00 -0.18 -0.04 7.38 6.89 2qikA1 PHE 38 HZ -0.19 -0.02 -0.13 -0.04 7.32 6.94 2qikA1 ALA 39 H 0.07 0.67 0.23 -0.55 8.40 8.82 2qikA1 ALA 39 HA 0.17 0.06 0.66 -0.75 4.34 4.48 2qikA1 ALA 39 HB3 0.20 -0.00 0.09 -0.04 1.41 1.65 2qikA1 ALA 40 H 0.17 0.53 -0.12 -0.55 8.40 8.43 2qikA1 ALA 40 HA 0.23 0.10 0.52 -0.75 4.34 4.44 2qikA1 ALA 40 HB3 0.21 0.05 -0.07 -0.04 1.41 1.55 2qikA1 GLY 44 HA2 0.07 -0.06 0.29 -0.51 4.01 3.81 2qikA1 GLY 44 HA3 0.08 -0.04 0.21 -0.51 4.01 3.75 2qikA1 PRO 45 HA -0.13 0.26 0.61 -0.51 4.44 4.68 2qikA1 PRO 45 HB2 -0.25 -0.02 -0.09 -0.04 2.28 1.87 2qikA1 PRO 45 HB3 -1.18 0.02 0.06 -0.04 2.02 0.87 2qikA1 PRO 45 HG2 -0.65 -0.22 0.13 -0.04 2.03 1.26 2qikA1 PRO 45 HG3 -2.29 0.03 0.08 -0.04 2.03 -0.20 2qikA1 PRO 45 HD2 -0.22 0.07 0.20 -0.04 3.68 3.69 2qikA1 PRO 45 HD3 -0.52 0.15 0.16 -0.04 3.65 3.40 2qikA1 THR 46 H 0.10 0.60 0.38 -0.55 8.28 8.81 2qikA1 THR 46 HA 0.33 0.09 0.59 -0.75 4.39 4.65 2qikA1 THR 46 HB 0.14 0.13 -0.14 -0.04 4.32 4.41 2qikA1 THR 46 HG23 0.21 -0.00 -0.26 -0.04 1.22 1.13 2qikA1 VAL 47 H 0.01 0.20 0.23 -0.55 8.24 8.14 2qikA1 VAL 47 HA -0.19 0.29 1.09 -0.75 4.13 4.57 2qikA1 VAL 47 HB -0.65 0.03 -0.01 -0.04 2.12 1.45 2qikA1 VAL 47 HG13 -0.89 -0.02 -0.21 -0.04 0.97 -0.19 2qikA1 VAL 47 HG23 -0.16 0.00 -0.09 -0.04 0.95 0.67 2qikA1 VAL 48 H -0.25 0.63 0.32 -0.55 8.24 8.39 2qikA1 VAL 48 HA -0.29 0.12 0.63 -0.75 4.13 3.84 2qikA1 VAL 48 HB 0.03 -0.05 -0.03 -0.04 2.12 2.03 2qikA1 VAL 48 HG13 -0.05 -0.00 -0.16 -0.04 0.97 0.71 2qikA1 VAL 48 HG23 -0.17 0.02 -0.28 -0.04 0.95 0.48 2qikA1 PHE 49 H -0.12 0.25 0.12 -0.55 8.34 8.04 2qikA1 PHE 49 HA -0.07 0.10 0.90 -0.75 4.62 4.80 2qikA1 PHE 49 HB2 -0.15 -0.00 0.10 -0.04 3.15 3.06 2qikA1 PHE 49 HB3 -0.10 0.05 0.01 -0.04 3.06 2.98 2qikA1 PHE 49 HD2 -0.22 0.07 0.03 -0.04 7.28 7.11 2qikA1 PHE 49 HE2 -0.18 0.06 -0.17 -0.04 7.38 7.04 2qikA1 PHE 49 HZ -0.06 -0.01 -0.19 -0.04 7.32 7.01 2qikA1 ASN 50 H 0.08 0.27 0.23 -0.55 8.53 8.56 2qikA1 ASN 50 HA 0.03 0.17 0.56 -0.75 4.76 4.77 2qikA1 ASN 50 HB2 0.02 0.07 0.14 -0.04 2.88 3.06 2qikA1 ASN 50 HB3 0.02 0.05 -0.31 -0.04 2.79 2.51 2qikA1 ASN 50 HD21 0.01 -0.17 -0.25 -0.04 7.03 6.58 2qikA1 ASN 50 HD22 0.02 0.07 -0.11 -0.04 7.74 7.68 2qikA1 ASP 51 H 0.01 0.20 0.14 -0.55 8.40 8.20 2qikA1 ASP 51 HA -0.01 0.17 0.40 -0.75 4.63 4.45 2qikA1 ASP 51 HB2 -0.01 0.06 0.16 -0.04 2.71 2.87 2qikA1 ASP 51 HB3 -0.01 0.00 0.10 -0.04 2.70 2.76 2qikA1 GLU 52 H 0.00 -0.02 -0.40 -0.55 8.60 7.63 2qikA1 GLU 52 HA -0.01 0.25 0.80 -0.75 4.29 4.58 2qikA1 GLU 52 HB2 0.01 -0.04 -0.02 -0.04 2.09 1.99 2qikA1 GLU 52 HB3 0.00 0.02 0.11 -0.04 1.99 2.09 2qikA1 GLU 52 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 2qikA1 GLU 52 HG3 0.00 -0.09 -0.12 -0.04 2.34 2.09 2qikA1 ASP 53 H -0.01 0.36 -0.16 -0.55 8.40 8.04 2qikA1 ASP 53 HA -0.03 -0.00 0.52 -0.75 4.63 4.36 2qikA1 ASP 53 HB2 -0.03 0.11 0.14 -0.04 2.71 2.88 2qikA1 ASP 53 HB3 -0.08 0.03 -0.02 -0.04 2.70 2.59 2qikA1 GLU 54 H -0.06 0.10 0.19 -0.55 8.60 8.29 2qikA1 GLU 54 HA -0.10 0.18 0.81 -0.75 4.29 4.42 2qikA1 GLU 54 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2qikA1 GLU 54 HB3 -0.02 -0.00 0.16 -0.04 1.99 2.08 2qikA1 GLU 54 HG2 -0.02 0.20 -0.10 -0.04 2.34 2.38 2qikA1 GLU 54 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 2qikA1 GLY 55 H -0.16 0.05 0.05 -0.55 8.43 7.83 2qikA1 GLY 55 HA2 -0.08 0.21 0.70 -0.51 4.01 4.34 2qikA1 GLY 55 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 2qikA1 TYR 56 H 0.15 0.26 0.22 -0.55 8.29 8.37 2qikA1 TYR 56 HA -0.07 0.11 0.99 -0.75 4.56 4.83 2qikA1 TYR 56 HB2 -0.19 0.02 -0.05 -0.04 3.06 2.80 2qikA1 TYR 56 HB3 -0.41 0.03 -0.15 -0.04 2.98 2.41 2qikA1 TYR 56 HD2 -0.03 -0.04 -0.29 -0.04 7.15 6.74 2qikA1 TYR 56 HE2 -0.00 0.01 -0.11 -0.04 6.85 6.71 2qikA1 ILE 57 H 0.01 0.68 0.32 -0.55 8.25 8.71 2qikA1 ILE 57 HA 0.10 0.18 0.92 -0.75 4.18 4.62 2qikA1 ILE 57 HB 0.11 -0.04 0.05 -0.04 1.89 1.97 2qikA1 ILE 57 HG12 -0.11 -0.04 -0.43 -0.04 1.49 0.88 2qikA1 ILE 57 HG13 -0.04 0.06 -0.58 -0.04 1.21 0.61 2qikA1 ILE 57 HG23 0.14 0.01 -0.16 -0.04 0.93 0.87 2qikA1 ILE 57 HD13 -0.13 0.01 -0.26 -0.04 0.88 0.46 2qikA1 TYR 58 H 0.33 0.68 0.35 -0.55 8.29 9.10 2qikA1 TYR 58 HA 0.31 0.24 1.00 -0.75 4.56 5.36 2qikA1 TYR 58 HB2 0.21 -0.11 0.12 -0.04 3.06 3.23 2qikA1 TYR 58 HB3 0.19 0.00 0.16 -0.04 2.98 3.30 2qikA1 TYR 58 HD2 0.15 0.06 -0.03 -0.04 7.15 7.28 2qikA1 TYR 58 HE2 0.08 0.04 -0.06 -0.04 6.85 6.86 2qikA1 GLY 59 H 0.36 0.67 0.33 -0.55 8.43 9.24 2qikA1 GLY 59 HA2 0.06 -0.02 0.48 -0.51 4.01 4.01 2qikA1 GLY 59 HA3 -0.47 0.07 0.43 -0.51 4.01 3.53 2qikA1 GLU 60 H -0.30 0.45 0.35 -0.55 8.60 8.56 2qikA1 GLU 60 HA 0.04 0.26 0.81 -0.75 4.29 4.65 2qikA1 GLU 60 HB2 0.20 -0.11 0.05 -0.04 2.09 2.18 2qikA1 GLU 60 HB3 -0.04 0.06 0.06 -0.04 1.99 2.02 2qikA1 GLU 60 HG2 0.07 0.19 0.06 -0.04 2.34 2.61 2qikA1 GLU 60 HG3 0.07 -0.09 -0.39 -0.04 2.34 1.90 2qikA1 VAL 61 H -0.05 0.62 0.31 -0.55 8.24 8.57 2qikA1 VAL 61 HA 0.14 0.37 1.11 -0.75 4.13 5.00 2qikA1 VAL 61 HB 0.01 -0.13 0.13 -0.04 2.12 2.09 2qikA1 VAL 61 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 2qikA1 VAL 61 HG23 0.22 0.01 -0.22 -0.04 0.95 0.92 2qikA1 TYR 62 H 0.21 0.72 0.39 -0.55 8.29 9.06 2qikA1 TYR 62 HA 0.02 0.18 1.02 -0.75 4.56 5.03 2qikA1 TYR 62 HB2 0.00 -0.02 -0.02 -0.04 3.06 2.98 2qikA1 TYR 62 HB3 -0.01 0.05 -0.18 -0.04 2.98 2.81 2qikA1 TYR 62 HD2 0.01 0.11 -0.41 -0.04 7.15 6.81 2qikA1 TYR 62 HE2 0.06 -0.02 -0.14 -0.04 6.85 6.71 2qikA1 GLU 63 H 0.10 0.64 0.20 -0.55 8.60 8.99 2qikA1 GLU 63 HA 0.06 0.18 0.84 -0.75 4.29 4.61 2qikA1 GLU 63 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 2qikA1 GLU 63 HB3 0.04 -0.06 0.23 -0.04 1.99 2.16 2qikA1 GLU 63 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.24 2qikA1 GLU 63 HG3 0.03 0.01 -0.33 -0.04 2.34 2.01 2qikA1 ALA 64 H 0.05 0.78 0.23 -0.55 8.40 8.91 2qikA1 ALA 64 HA 0.01 0.08 0.85 -0.75 4.34 4.53 2qikA1 ALA 64 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40 2qikA1 ASP 65 H -0.00 0.12 0.18 -0.55 8.40 8.15 2qikA1 ASP 65 HA -0.00 0.25 0.74 -0.75 4.63 4.86 2qikA1 ASP 65 HB2 0.00 -0.01 0.21 -0.04 2.71 2.86 2qikA1 ASP 65 HB3 0.00 0.11 0.11 -0.04 2.70 2.88 2qikA1 GLU 66 H -0.01 0.22 0.17 -0.55 8.60 8.44 2qikA1 GLU 66 HA -0.12 0.12 0.35 -0.75 4.29 3.90 2qikA1 GLU 66 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 2qikA1 GLU 66 HB3 -0.06 0.04 0.00 -0.04 1.99 1.93 2qikA1 GLU 66 HG2 -0.06 0.04 0.03 -0.04 2.34 2.31 2qikA1 GLU 66 HG3 -0.02 0.03 0.10 -0.04 2.34 2.41 2qikA1 LEU 67 H 0.02 0.08 -0.11 -0.55 8.37 7.82 2qikA1 LEU 67 HA 0.16 0.10 0.45 -0.75 4.35 4.30 2qikA1 LEU 67 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 2qikA1 LEU 67 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 2qikA1 LEU 67 HG 0.05 0.01 -0.00 -0.04 1.64 1.65 2qikA1 LEU 67 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 2qikA1 LEU 67 HD23 0.00 0.02 -0.29 -0.04 0.89 0.58 2qikA1 CYS 68 H -0.01 0.03 -0.30 -0.55 8.50 7.67 2qikA1 CYS 68 HA -0.03 0.12 0.43 -0.75 4.58 4.35 2qikA1 CYS 68 HB2 -0.04 -0.03 0.11 -0.04 2.97 2.97 2qikA1 CYS 68 HB3 -0.03 0.07 0.10 -0.04 2.97 3.08 2qikA1 ILE 69 H -0.04 0.46 -0.19 -0.55 8.25 7.93 2qikA1 ILE 69 HA 0.05 0.01 0.33 -0.75 4.18 3.82 2qikA1 ILE 69 HB -0.13 0.06 0.08 -0.04 1.89 1.86 2qikA1 ILE 69 HG12 -0.02 0.13 -0.10 -0.04 1.49 1.46 2qikA1 ILE 69 HG13 -0.01 0.01 -0.08 -0.04 1.21 1.08 2qikA1 ILE 69 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 2qikA1 ILE 69 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.79 2qikA1 HIS 70 H -0.14 0.60 -0.11 -0.55 8.41 8.23 2qikA1 HIS 70 HA 0.05 0.02 0.50 -0.75 4.63 4.45 2qikA1 HIS 70 HB2 0.01 0.09 0.15 -0.04 3.26 3.48 2qikA1 HIS 70 HB3 0.02 -0.03 -0.04 -0.04 3.20 3.11 2qikA1 HIS 70 HD2 0.03 0.00 0.00 -0.04 6.97 6.96 2qikA1 HIS 70 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 2qikA1 LYS 71 H 0.08 0.56 -0.13 -0.55 8.42 8.37 2qikA1 LYS 71 HA 0.05 -0.01 0.43 -0.75 4.32 4.05 2qikA1 LYS 71 HB2 -0.03 0.13 0.16 -0.04 1.87 2.10 2qikA1 LYS 71 HB3 -0.04 -0.05 0.00 -0.04 1.79 1.67 2qikA1 LYS 71 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 2qikA1 LYS 71 HG3 0.04 0.06 0.07 -0.04 1.46 1.59 2qikA1 LYS 71 HD2 0.00 -0.10 -0.09 -0.04 1.69 1.47 2qikA1 LYS 71 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.52 2qikA1 LYS 71 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 2qikA1 LYS 71 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 2qikA1 LEU 72 H 0.01 0.61 -0.11 -0.55 8.37 8.33 2qikA1 LEU 72 HA 0.05 0.00 0.58 -0.75 4.35 4.23 2qikA1 LEU 72 HB2 -0.05 0.08 0.07 -0.04 1.64 1.70 2qikA1 LEU 72 HB3 -0.57 -0.06 -0.05 -0.04 1.64 0.91 2qikA1 LEU 72 HG -0.09 0.26 -0.04 -0.04 1.64 1.73 2qikA1 LEU 72 HD13 -0.16 -0.03 -0.14 -0.04 0.93 0.55 2qikA1 LEU 72 HD23 -0.14 -0.02 -0.13 -0.04 0.89 0.55 2qikA1 ASP 73 H 0.13 0.66 -0.05 -0.55 8.40 8.59 2qikA1 ASP 73 HA 0.25 0.04 0.41 -0.75 4.63 4.58 2qikA1 ASP 73 HB2 0.15 0.11 0.17 -0.04 2.71 3.10 2qikA1 ASP 73 HB3 0.13 -0.04 -0.03 -0.04 2.70 2.73 2qikA1 GLN 74 H 0.10 0.46 -0.31 -0.55 8.47 8.17 2qikA1 GLN 74 HA 0.04 0.05 0.40 -0.75 4.36 4.09 2qikA1 GLN 74 HB2 0.06 0.07 0.11 -0.04 2.15 2.35 2qikA1 GLN 74 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.92 2qikA1 GLN 74 HG2 0.03 -0.05 -0.00 -0.04 2.40 2.33 2qikA1 GLN 74 HG3 0.07 0.13 0.04 -0.04 2.39 2.59 2qikA1 GLN 74 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 2qikA1 GLN 74 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 2qikA1 PHE 75 H 0.13 0.45 -0.12 -0.55 8.34 8.25 2qikA1 PHE 75 HA -0.19 0.01 0.53 -0.75 4.62 4.22 2qikA1 PHE 75 HB2 -0.18 0.06 0.14 -0.04 3.15 3.13 2qikA1 PHE 75 HB3 -0.35 -0.00 0.13 -0.04 3.06 2.80 2qikA1 PHE 75 HD2 -0.94 0.01 -0.09 -0.04 7.28 6.22 2qikA1 PHE 75 HE2 -0.33 -0.03 -0.02 -0.04 7.38 6.97 2qikA1 PHE 75 HZ -0.17 -0.02 -0.01 -0.04 7.32 7.09 2qikA1 PHE 76 H 0.12 0.59 -0.17 -0.55 8.34 8.32 2qikA1 PHE 76 HA -0.23 0.09 0.64 -0.75 4.62 4.36 2qikA1 PHE 76 HB2 -0.28 0.13 0.11 -0.04 3.15 3.08 2qikA1 PHE 76 HB3 -0.59 -0.04 0.10 -0.04 3.06 2.49 2qikA1 PHE 76 HD2 -0.74 0.13 0.02 -0.04 7.28 6.65 2qikA1 PHE 76 HE2 -0.34 -0.03 -0.04 -0.04 7.38 6.93 2qikA1 PHE 76 HZ -0.26 -0.12 -0.10 -0.04 7.32 6.80 2qikA1 GLN 77 H -0.14 0.37 -0.16 -0.55 8.47 7.99 2qikA1 GLN 77 HA 0.02 0.05 0.54 -0.75 4.36 4.21 2qikA1 GLN 77 HB2 -0.08 -0.01 0.13 -0.04 2.15 2.14 2qikA1 GLN 77 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.93 2qikA1 GLN 77 HG2 -0.04 -0.04 0.06 -0.04 2.40 2.34 2qikA1 GLN 77 HG3 -0.10 0.24 -0.03 -0.04 2.39 2.46 2qikA1 GLN 77 HE21 -0.06 -0.08 0.04 -0.04 6.97 6.82 2qikA1 GLN 77 HE22 -0.04 0.01 0.05 -0.04 7.69 7.66 2qikA1 GLY 78 H -0.02 0.11 0.18 -0.55 8.43 8.16 2qikA1 GLY 78 HA2 -0.08 -0.06 0.36 -0.51 4.01 3.72 2qikA1 GLY 78 HA3 0.00 0.09 0.56 -0.51 4.01 4.16 2qikA1 TYR 79 H 0.25 0.44 -0.37 -0.55 8.29 8.06 2qikA1 TYR 79 HA -0.12 0.26 0.92 -0.75 4.56 4.87 2qikA1 TYR 79 HB2 0.13 0.14 0.08 -0.04 3.06 3.37 2qikA1 TYR 79 HB3 0.06 -0.06 0.09 -0.04 2.98 3.03 2qikA1 TYR 79 HD2 0.08 0.03 -0.28 -0.04 7.15 6.94 2qikA1 TYR 79 HE2 0.11 0.01 -0.05 -0.04 6.85 6.88 2qikA1 HIS 80 H -0.41 0.65 0.36 -0.55 8.41 8.46 2qikA1 HIS 80 HA -0.15 0.12 0.78 -0.75 4.63 4.63 2qikA1 HIS 80 HB2 -1.24 0.02 0.07 -0.04 3.26 2.08 2qikA1 HIS 80 HB3 -0.29 -0.03 0.17 -0.04 3.20 3.00 2qikA1 HIS 80 HD2 -0.14 0.12 0.05 -0.04 6.97 6.96 2qikA1 HIS 80 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 2qikA1 LYS 81 H -0.06 0.22 0.24 -0.55 8.42 8.27 2qikA1 LYS 81 HA -0.03 0.29 0.94 -0.75 4.32 4.76 2qikA1 LYS 81 HB2 -0.43 0.03 0.11 -0.04 1.87 1.53 2qikA1 LYS 81 HB3 -0.86 0.00 -0.15 -0.04 1.79 0.75 2qikA1 LYS 81 HG2 -0.13 -0.04 0.04 -0.04 1.46 1.29 2qikA1 LYS 81 HG3 -0.15 -0.02 -0.19 -0.04 1.46 1.07 2qikA1 LYS 81 HD2 -0.70 -0.02 -0.11 -0.04 1.69 0.82 2qikA1 LYS 81 HD3 -0.26 0.04 -0.10 -0.04 1.68 1.32 2qikA1 LYS 81 HE2 -0.08 -0.01 -0.08 -0.04 2.99 2.77 2qikA1 LYS 81 HE3 -0.08 -0.03 -0.08 -0.04 2.99 2.76 2qikA1 GLN 82 H 0.13 0.58 0.39 -0.55 8.47 9.02 2qikA1 GLN 82 HA 0.04 0.10 0.55 -0.75 4.36 4.29 2qikA1 GLN 82 HB2 -0.01 -0.03 0.19 -0.04 2.15 2.27 2qikA1 GLN 82 HB3 0.21 0.06 -0.07 -0.04 2.02 2.18 2qikA1 GLN 82 HG2 0.22 -0.02 -0.17 -0.04 2.40 2.39 2qikA1 GLN 82 HG3 -0.00 0.01 -0.37 -0.04 2.39 1.99 2qikA1 GLN 82 HE21 -0.40 -0.09 -0.00 -0.04 6.97 6.44 2qikA1 GLN 82 HE22 -0.28 0.47 -0.01 -0.04 7.69 7.84 2qikA1 THR 83 H -0.06 0.14 0.17 -0.55 8.28 7.98 2qikA1 THR 83 HA -0.05 0.34 1.14 -0.75 4.39 5.06 2qikA1 THR 83 HB -0.16 0.02 0.01 -0.04 4.32 4.15 2qikA1 THR 83 HG23 -0.07 -0.02 -0.19 -0.04 1.22 0.90 2qikA1 VAL 84 H -0.13 0.63 0.32 -0.55 8.24 8.52 2qikA1 VAL 84 HA -0.24 0.13 0.69 -0.75 4.13 3.95 2qikA1 VAL 84 HB -0.18 0.08 0.00 -0.04 2.12 1.98 2qikA1 VAL 84 HG13 -0.35 0.00 -0.21 -0.04 0.97 0.37 2qikA1 VAL 84 HG23 -0.13 -0.00 -0.23 -0.04 0.95 0.55 2qikA1 PHE 85 H -0.02 0.15 0.14 -0.55 8.34 8.06 2qikA1 PHE 85 HA -0.06 0.19 0.87 -0.75 4.62 4.86 2qikA1 PHE 85 HB2 -0.07 -0.01 0.17 -0.04 3.15 3.19 2qikA1 PHE 85 HB3 -0.05 0.02 -0.04 -0.04 3.06 2.95 2qikA1 PHE 85 HD2 -0.06 0.01 -0.06 -0.04 7.28 7.13 2qikA1 PHE 85 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.25 2qikA1 PHE 85 HZ -0.03 0.01 -0.04 -0.04 7.32 7.21 2qikA1 VAL 86 H 0.05 0.79 0.39 -0.55 8.24 8.92 2qikA1 VAL 86 HA -0.11 0.28 0.91 -0.75 4.13 4.45 2qikA1 VAL 86 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 2qikA1 VAL 86 HG13 0.04 0.01 -0.26 -0.04 0.97 0.72 2qikA1 VAL 86 HG23 -0.22 0.01 -0.27 -0.04 0.95 0.44 2qikA1 GLU 87 H -0.02 0.65 0.35 -0.55 8.60 9.04 2qikA1 GLU 87 HA 0.01 0.05 0.69 -0.75 4.29 4.29 2qikA1 GLU 87 HB2 -0.06 -0.00 0.12 -0.04 2.09 2.11 2qikA1 GLU 87 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.97 2qikA1 GLU 87 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2qikA1 GLU 87 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 2qikA1 THR 88 H 0.01 0.37 0.25 -0.55 8.28 8.36 2qikA1 THR 88 HA 0.04 0.24 0.87 -0.75 4.39 4.80 2qikA1 THR 88 HB 0.02 -0.01 0.26 -0.04 4.32 4.55 2qikA1 THR 88 HG23 0.05 0.02 -0.21 -0.04 1.22 1.05 2qikA1 ASP 89 H 0.00 0.22 0.23 -0.55 8.40 8.30 2qikA1 ASP 89 HA -0.00 0.14 0.46 -0.75 4.63 4.48 2qikA1 ASP 89 HB2 -0.04 0.11 0.18 -0.04 2.71 2.92 2qikA1 ASP 89 HB3 -0.02 0.02 0.07 -0.04 2.70 2.72 2qikA1 VAL 90 H -0.01 0.03 -0.30 -0.55 8.24 7.41 2qikA1 VAL 90 HA -0.01 0.22 0.70 -0.75 4.13 4.29 2qikA1 VAL 90 HB -0.01 -0.00 0.19 -0.04 2.12 2.25 2qikA1 VAL 90 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 2qikA1 VAL 90 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.90 2qikA1 GLY 91 H -0.00 0.30 -0.18 -0.55 8.43 8.01 2qikA1 GLY 91 HA2 0.00 0.03 0.42 -0.51 4.01 3.95 2qikA1 GLY 91 HA3 0.01 0.28 0.81 -0.51 4.01 4.59 2qikA1 ILE 92 H 0.01 0.17 0.17 -0.55 8.25 8.06 2qikA1 ILE 92 HA 0.04 0.35 0.84 -0.75 4.18 4.66 2qikA1 ILE 92 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 2qikA1 ILE 92 HG12 0.01 0.03 -0.10 -0.04 1.49 1.38 2qikA1 ILE 92 HG13 -0.00 -0.10 -0.10 -0.04 1.21 0.96 2qikA1 ILE 92 HG23 0.09 0.00 -0.19 -0.04 0.93 0.79 2qikA1 ILE 92 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 2qikA1 LYS 93 H 0.07 0.66 0.39 -0.55 8.42 8.99 2qikA1 LYS 93 HA 0.05 0.00 0.76 -0.75 4.32 4.38 2qikA1 LYS 93 HB2 0.04 -0.01 -0.06 -0.04 1.87 1.80 2qikA1 LYS 93 HB3 0.03 0.00 -0.13 -0.04 1.79 1.65 2qikA1 LYS 93 HG2 0.03 0.00 -0.29 -0.04 1.46 1.15 2qikA1 LYS 93 HG3 0.03 0.08 -0.32 -0.04 1.46 1.21 2qikA1 LYS 93 HD2 0.04 -0.04 -0.16 -0.04 1.69 1.48 2qikA1 LYS 93 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 2qikA1 LYS 93 HE2 0.01 0.00 -0.18 -0.04 2.99 2.78 2qikA1 LYS 93 HE3 0.00 0.00 -0.14 -0.04 2.99 2.81 2qikA1 ILE 94 H -0.00 0.21 0.18 -0.55 8.25 8.09 2qikA1 ILE 94 HA -0.18 0.31 0.93 -0.75 4.18 4.49 2qikA1 ILE 94 HB -0.10 -0.02 0.14 -0.04 1.89 1.87 2qikA1 ILE 94 HG12 -0.79 0.03 -0.14 -0.04 1.49 0.55 2qikA1 ILE 94 HG13 -0.05 -0.08 -0.13 -0.04 1.21 0.90 2qikA1 ILE 94 HG23 -0.23 0.01 -0.15 -0.04 0.93 0.51 2qikA1 ILE 94 HD13 -0.13 0.01 -0.04 -0.04 0.88 0.68 2qikA1 ALA 95 H -0.10 0.62 0.36 -0.55 8.40 8.74 2qikA1 ALA 95 HA 0.01 0.18 0.81 -0.75 4.34 4.59 2qikA1 ALA 95 HB3 0.10 -0.02 -0.32 -0.04 1.41 1.12 2qikA1 LEU 96 H 0.04 0.66 0.34 -0.55 8.37 8.87 2qikA1 LEU 96 HA -0.01 0.23 0.74 -0.75 4.35 4.56 2qikA1 LEU 96 HB2 0.05 -0.03 0.18 -0.04 1.64 1.81 2qikA1 LEU 96 HB3 -0.06 0.00 -0.02 -0.04 1.64 1.52 2qikA1 LEU 96 HG -0.01 -0.01 0.06 -0.04 1.64 1.64 2qikA1 LEU 96 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2qikA1 LEU 96 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 2qikA1 ILE 97 H 0.03 0.61 0.42 -0.55 8.25 8.76 2qikA1 ILE 97 HA 0.30 0.17 0.76 -0.75 4.18 4.66 2qikA1 ILE 97 HB 0.31 0.02 -0.23 -0.04 1.89 1.94 2qikA1 ILE 97 HG12 0.55 0.15 -0.16 -0.04 1.49 1.99 2qikA1 ILE 97 HG13 0.67 0.04 0.06 -0.04 1.21 1.94 2qikA1 ILE 97 HG23 0.26 0.01 -0.22 -0.04 0.93 0.93 2qikA1 ILE 97 HD13 0.43 -0.02 -0.18 -0.04 0.88 1.06 2qikA1 TYR 98 H 0.40 0.12 0.18 -0.55 8.29 8.45 2qikA1 TYR 98 HA 0.13 0.33 1.02 -0.75 4.56 5.29 2qikA1 TYR 98 HB2 -0.20 -0.13 0.09 -0.04 3.06 2.78 2qikA1 TYR 98 HB3 -0.05 0.09 -0.03 -0.04 2.98 2.96 2qikA1 TYR 98 HD2 -0.07 0.03 -0.13 -0.04 7.15 6.94 2qikA1 TYR 98 HE2 -0.03 0.01 -0.18 -0.04 6.85 6.61 2qikA1 PHE 99 H 0.03 0.77 0.30 -0.55 8.34 8.89 2qikA1 PHE 99 HA 0.27 0.08 0.70 -0.75 4.62 4.92 2qikA1 PHE 99 HB2 0.05 0.16 0.09 -0.04 3.15 3.41 2qikA1 PHE 99 HB3 0.17 -0.03 -0.30 -0.04 3.06 2.85 2qikA1 PHE 99 HD2 0.13 0.08 -0.34 -0.04 7.28 7.11 2qikA1 PHE 99 HE2 0.06 -0.01 -0.31 -0.04 7.38 7.08 2qikA1 PHE 99 HZ 0.02 0.00 -0.12 -0.04 7.32 7.18 2qikA1 ASN 101 HA 0.10 -0.02 0.10 -0.75 4.76 4.19 2qikA1 ASN 101 HB2 0.14 -0.03 0.04 -0.04 2.88 2.98 2qikA1 ASN 101 HB3 0.12 0.04 0.10 -0.04 2.79 3.01 2qikA1 ASN 101 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.96 2qikA1 ASN 101 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 2qikA1 PHE 108 HA 0.09 0.02 0.26 -0.75 4.62 4.23 2qikA1 PHE 108 HB2 0.16 0.06 -0.23 -0.04 3.15 3.10 2qikA1 PHE 108 HB3 0.03 -0.07 0.00 -0.04 3.06 2.99 2qikA1 PHE 108 HD2 -0.06 0.02 -0.18 -0.04 7.28 7.01 2qikA1 PHE 108 HE2 -0.35 -0.00 -0.10 -0.04 7.38 6.89 2qikA1 PHE 108 HZ -0.60 -0.03 -0.07 -0.04 7.32 6.58 2qikA1 THR 109 H 0.27 0.58 0.24 -0.55 8.28 8.81 2qikA1 THR 109 HA 0.20 0.19 1.06 -0.75 4.39 5.08 2qikA1 THR 109 HB 0.09 -0.01 0.06 -0.04 4.32 4.42 2qikA1 THR 109 HG23 0.15 0.04 -0.13 -0.04 1.22 1.24 2qikA1 LYS 110 H -0.03 0.15 0.14 -0.55 8.42 8.13 2qikA1 LYS 110 HA -1.07 0.15 0.43 -0.75 4.32 3.08 2qikA1 LYS 110 HB2 -0.47 0.03 0.05 -0.04 1.87 1.44 2qikA1 LYS 110 HB3 -0.20 -0.03 0.05 -0.04 1.79 1.57 2qikA1 LYS 110 HG2 -0.29 -0.08 -0.42 -0.04 1.46 0.63 2qikA1 LYS 110 HG3 -0.80 0.10 -0.01 -0.04 1.46 0.71 2qikA1 LYS 110 HD2 -0.24 -0.00 -0.06 -0.04 1.69 1.34 2qikA1 LYS 110 HD3 -0.14 -0.01 -0.06 -0.04 1.68 1.43 2qikA1 LYS 110 HE2 -0.11 0.03 -0.06 -0.04 2.99 2.81 2qikA1 LYS 110 HE3 -0.19 -0.03 -0.02 -0.04 2.99 2.71 2qikA1 ILE 111 H -0.37 0.77 0.33 -0.55 8.25 8.43 2qikA1 ILE 111 HA -0.06 0.00 0.79 -0.75 4.18 4.16 2qikA1 ILE 111 HB -0.04 0.00 0.10 -0.04 1.89 1.91 2qikA1 ILE 111 HG12 -0.10 0.02 -0.23 -0.04 1.49 1.13 2qikA1 ILE 111 HG13 0.01 0.00 -0.19 -0.04 1.21 0.99 2qikA1 ILE 111 HG23 0.08 0.04 -0.09 -0.04 0.93 0.92 2qikA1 ILE 111 HD13 -0.47 0.04 -0.15 -0.04 0.88 0.25 2qikA1 SER 112 H 0.00 0.27 0.10 -0.55 8.46 8.29 2qikA1 SER 112 HA -0.03 0.10 0.34 -0.75 4.49 4.15 2qikA1 SER 112 HB2 0.03 0.06 0.09 -0.04 3.95 4.09 2qikA1 SER 112 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 2qikA1 SER 113 H 0.10 0.01 -0.20 -0.55 8.46 7.82 2qikA1 SER 113 HA 0.13 0.19 0.40 -0.75 4.49 4.45 2qikA1 SER 113 HB2 0.13 0.08 0.14 -0.04 3.95 4.25 2qikA1 SER 113 HB3 0.15 0.02 0.09 -0.04 3.93 4.14 2qikA1 GLY 114 H 0.09 0.33 -0.37 -0.55 8.43 7.94 2qikA1 GLY 114 HA2 0.09 -0.05 0.42 -0.51 4.01 3.96 2qikA1 GLY 114 HA3 0.24 0.51 0.78 -0.51 4.01 5.03 2qikA1 ASP 115 H 0.23 0.04 -0.32 -0.55 8.40 7.80 2qikA1 ASP 115 HA 0.36 0.22 0.95 -0.75 4.63 5.40 2qikA1 ASP 115 HB2 0.24 0.23 -0.16 -0.04 2.71 2.98 2qikA1 ASP 115 HB3 0.21 -0.07 0.06 -0.04 2.70 2.86 2qikA1 TRP 116 H 0.45 0.40 0.21 -0.55 7.97 8.48 2qikA1 TRP 116 HA 0.14 0.04 0.39 -0.75 4.62 4.44 2qikA1 TRP 116 HB2 0.16 0.09 0.19 -0.04 3.23 3.62 2qikA1 TRP 116 HB3 0.11 0.08 0.20 -0.04 3.23 3.57 2qikA1 TRP 116 HD1 0.04 0.09 -0.14 -0.04 7.22 7.16 2qikA1 TRP 116 HE1 0.05 -0.02 -0.14 -0.04 10.20 10.06 2qikA1 TRP 116 HE3 0.06 -0.05 -0.04 -0.04 7.59 7.52 2qikA1 TRP 116 HZ2 0.10 0.01 -0.01 -0.04 7.44 7.50 2qikA1 TRP 116 HZ3 0.03 0.02 -0.08 -0.04 7.13 7.07 2qikA1 TRP 116 HH2 0.15 0.08 -0.03 -0.04 7.19 7.35 2qikA1 LYS 117 H 0.17 0.14 -0.10 -0.55 8.42 8.07 2qikA1 LYS 117 HA -0.34 0.12 0.55 -0.75 4.32 3.89 2qikA1 LYS 117 HB2 -0.27 -0.04 -0.02 -0.04 1.87 1.51 2qikA1 LYS 117 HB3 -1.10 0.08 -0.11 -0.04 1.79 0.61 2qikA1 LYS 117 HG2 -0.17 0.05 -0.06 -0.04 1.46 1.24 2qikA1 LYS 117 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 2qikA1 LYS 117 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.50 2qikA1 LYS 117 HD3 -0.39 0.01 -0.09 -0.04 1.68 1.17 2qikA1 LYS 117 HE2 -0.03 0.05 -0.12 -0.04 2.99 2.85 2qikA1 LYS 117 HE3 0.03 -0.09 -0.12 -0.04 2.99 2.76 2qikA1 GLU 118 H 0.16 0.04 -0.33 -0.55 8.60 7.92 2qikA1 GLU 118 HA 0.33 0.11 0.46 -0.75 4.29 4.43 2qikA1 GLU 118 HB2 0.33 0.01 0.02 -0.04 2.09 2.41 2qikA1 GLU 118 HB3 0.22 0.05 0.11 -0.04 1.99 2.32 2qikA1 GLU 118 HG2 0.31 0.01 0.06 -0.04 2.34 2.68 2qikA1 GLU 118 HG3 0.17 0.04 0.04 -0.04 2.34 2.55 2qikA1 HIS 119 H 0.15 0.40 -0.21 -0.55 8.41 8.21 2qikA1 HIS 119 HA 0.01 -0.04 0.29 -0.75 4.63 4.14 2qikA1 HIS 119 HB2 0.07 -0.14 0.06 -0.04 3.26 3.21 2qikA1 HIS 119 HB3 -0.07 0.11 0.15 -0.04 3.20 3.35 2qikA1 HIS 119 HD2 -0.82 0.04 -0.11 -0.04 6.97 6.03 2qikA1 HIS 119 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 2qikA1 GLN 120 H -0.34 0.46 -0.21 -0.55 8.47 7.83 2qikA1 GLN 120 HA -0.51 -0.00 0.35 -0.75 4.36 3.45 2qikA1 GLN 120 HB2 -0.39 0.14 0.16 -0.04 2.15 2.02 2qikA1 GLN 120 HB3 -0.32 -0.04 0.10 -0.04 2.02 1.72 2qikA1 GLN 120 HG2 -0.74 -0.04 0.01 -0.04 2.40 1.59 2qikA1 GLN 120 HG3 -1.27 0.17 0.06 -0.04 2.39 1.31 2qikA1 GLN 120 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.87 2qikA1 GLN 120 HE22 -0.22 -0.00 -0.01 -0.04 7.69 7.41 2qikA1 ILE 122 HA 0.19 0.00 0.38 -0.75 4.18 3.99 2qikA1 ILE 122 HB 0.04 0.00 0.11 -0.04 1.89 2.00 2qikA1 ILE 122 HG12 -0.05 -0.06 0.03 -0.04 1.49 1.38 2qikA1 ILE 122 HG13 0.07 0.00 0.10 -0.04 1.21 1.33 2qikA1 ILE 122 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 2qikA1 ILE 122 HD13 0.19 0.01 0.09 -0.04 0.88 1.13 2qikA1 SER 123 H -0.25 0.85 -0.24 -0.55 8.46 8.27 2qikA1 SER 123 HA -0.11 0.01 0.35 -0.75 4.49 3.98 2qikA1 SER 123 HB2 -0.19 -0.06 0.09 -0.04 3.95 3.76 2qikA1 SER 123 HB3 -0.39 -0.05 0.11 -0.04 3.93 3.56 2qikA1 LYS 124 H -0.21 0.45 -0.04 -0.55 8.42 8.06 2qikA1 LYS 124 HA -0.15 0.18 0.85 -0.75 4.32 4.44 2qikA1 LYS 124 HB2 -0.17 0.12 0.10 -0.04 1.87 1.88 2qikA1 LYS 124 HB3 -0.13 -0.05 0.15 -0.04 1.79 1.72 2qikA1 LYS 124 HG2 -0.21 -0.06 -0.13 -0.04 1.46 1.02 2qikA1 LYS 124 HG3 -0.17 -0.03 0.04 -0.04 1.46 1.26 2qikA1 LYS 124 HD2 -0.09 -0.02 0.03 -0.04 1.69 1.57 2qikA1 LYS 124 HD3 -0.09 0.04 -0.03 -0.04 1.68 1.56 2qikA1 LYS 124 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.88 2qikA1 LYS 124 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 2qikA1 SER 125 H -0.30 0.39 -0.34 -0.55 8.46 7.66 2qikA1 SER 125 HA -1.54 0.00 0.28 -0.75 4.49 2.48 2qikA1 SER 125 HB2 -0.36 0.00 -0.10 -0.04 3.95 3.45 2qikA1 SER 125 HB3 -0.81 0.00 0.10 -0.04 3.93 3.19 2qikA1 LYS 126 H -0.25 0.09 -0.21 -0.55 8.42 7.50 2qikA1 LYS 126 HA -0.12 0.10 0.15 -0.75 4.32 3.69 2qikA1 LYS 126 HB2 -0.07 0.04 -0.06 -0.04 1.87 1.74 2qikA1 LYS 126 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.68 2qikA1 LYS 126 HG2 0.03 0.13 -0.33 -0.04 1.46 1.24 2qikA1 LYS 126 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.35 2qikA1 LYS 126 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2qikA1 LYS 126 HD3 0.07 -0.05 -0.04 -0.04 1.68 1.62 2qikA1 LYS 126 HE2 0.12 -0.04 0.02 -0.04 2.99 3.05 2qikA1 LYS 126 HE3 0.05 0.00 -0.03 -0.04 2.99 2.98 2qikA1 ASN 127 H -0.05 0.25 0.14 -0.55 8.53 8.32 2qikA1 ASN 127 HA -0.01 -0.10 0.81 -0.75 4.76 4.71 2qikA1 ASN 127 HB2 -0.06 0.16 -0.18 -0.04 2.88 2.76 2qikA1 ASN 127 HB3 -0.05 0.05 0.15 -0.04 2.79 2.90 2qikA1 ASN 127 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 2qikA1 ASN 127 HD22 -0.02 0.07 0.01 -0.04 7.74 7.76 2qikA1 PRO 128 HA -0.07 -0.02 0.48 -0.51 4.44 4.31 2qikA1 PRO 128 HB2 -0.35 0.08 -0.04 -0.04 2.28 1.93 2qikA1 PRO 128 HB3 -0.13 0.00 0.01 -0.04 2.02 1.86 2qikA1 PRO 128 HG2 -0.10 0.00 -0.09 -0.04 2.03 1.80 2qikA1 PRO 128 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 2qikA1 PRO 128 HD2 0.03 0.12 0.37 -0.04 3.68 4.17 2qikA1 PRO 128 HD3 -0.01 0.08 0.19 -0.04 3.65 3.88 2qikA1 ILE 129 H -0.14 0.71 0.28 -0.55 8.25 8.56 2qikA1 ILE 129 HA 0.03 0.00 0.74 -0.75 4.18 4.20 2qikA1 ILE 129 HB -0.06 -0.01 -0.01 -0.04 1.89 1.78 2qikA1 ILE 129 HG12 0.05 -0.03 -0.20 -0.04 1.49 1.28 2qikA1 ILE 129 HG13 0.03 0.00 -0.09 -0.04 1.21 1.11 2qikA1 ILE 129 HG23 0.10 -0.03 -0.26 -0.04 0.93 0.71 2qikA1 ILE 129 HD13 0.14 0.02 -0.09 -0.04 0.88 0.91 2qikA1 TYR 130 H 0.21 0.27 0.10 -0.55 8.29 8.31 2qikA1 TYR 130 HA 0.06 0.35 0.89 -0.75 4.56 5.11 2qikA1 TYR 130 HB2 0.09 0.03 0.11 -0.04 3.06 3.25 2qikA1 TYR 130 HB3 -0.01 -0.01 -0.05 -0.04 2.98 2.87 2qikA1 TYR 130 HD2 -0.03 0.03 -0.13 -0.04 7.15 6.99 2qikA1 TYR 130 HE2 0.05 0.03 -0.09 -0.04 6.85 6.81 2qikA1 TYR 131 H 0.23 0.72 0.26 -0.55 8.29 8.95 2qikA1 TYR 131 HA 0.13 0.23 0.79 -0.75 4.56 4.96 2qikA1 TYR 131 HB2 0.11 -0.04 -0.12 -0.04 3.06 2.96 2qikA1 TYR 131 HB3 0.18 0.01 0.07 -0.04 2.98 3.19 2qikA1 TYR 131 HD2 0.23 0.05 -0.14 -0.04 7.15 7.24 2qikA1 TYR 131 HE2 0.25 -0.01 -0.16 -0.04 6.85 6.89 2qikA1 PHE 132 H 0.08 0.87 0.25 -0.55 8.34 8.99 2qikA1 PHE 132 HA -0.23 0.20 0.76 -0.75 4.62 4.59 2qikA1 PHE 132 HB2 -0.08 -0.04 -0.19 -0.04 3.15 2.80 2qikA1 PHE 132 HB3 -0.09 0.03 -0.03 -0.04 3.06 2.93 2qikA1 PHE 132 HD2 -0.08 -0.02 -0.35 -0.04 7.28 6.80 2qikA1 PHE 132 HE2 -0.10 0.01 -0.37 -0.04 7.38 6.88 2qikA1 PHE 132 HZ -0.11 -0.04 -0.50 -0.04 7.32 6.63 2qikA1 ALA 133 H -0.62 0.80 0.32 -0.55 8.40 8.36 2qikA1 ALA 133 HA -0.48 0.08 0.88 -0.75 4.34 4.07 2qikA1 ALA 133 HB3 -0.17 -0.02 0.01 -0.04 1.41 1.19 2qikA1 TYR 134 H -0.79 0.04 0.14 -0.55 8.29 7.14 2qikA1 TYR 134 HA -0.28 0.21 0.93 -0.75 4.56 4.66 2qikA1 TYR 134 HB2 -0.05 0.07 0.09 -0.04 3.06 3.13 2qikA1 TYR 134 HB3 -0.27 -0.00 -0.24 -0.04 2.98 2.42 2qikA1 TYR 134 HD2 -0.04 0.03 -0.23 -0.04 7.15 6.87 2qikA1 TYR 134 HE2 0.05 -0.01 -0.14 -0.04 6.85 6.72 2qikA1 GLY 135 H -0.41 -0.11 0.01 -0.55 8.43 7.37 2qikA1 GLY 135 HA2 -0.02 0.31 0.81 -0.51 4.01 4.60 2qikA1 GLY 135 HA3 -0.13 -0.06 0.40 -0.51 4.01 3.70 2qikA1 SER 136 H -0.14 0.12 0.12 -0.55 8.46 8.01 2qikA1 SER 136 HA -0.21 0.15 0.23 -0.75 4.49 3.91 2qikA1 SER 136 HB2 -0.20 -0.02 0.11 -0.04 3.95 3.81 2qikA1 SER 136 HB3 -0.45 0.01 0.13 -0.04 3.93 3.58 2qikA1 CYS 137 H -0.17 -0.10 -0.40 -0.55 8.50 7.29 2qikA1 CYS 137 HA -0.35 0.17 0.32 -0.75 4.58 3.96 2qikA1 CYS 137 HB2 -0.01 -0.13 0.01 -0.04 2.97 2.80 2qikA1 CYS 137 HB3 0.29 0.07 0.02 -0.04 2.97 3.30 2qikA1 ASP 139 HA 0.04 -0.05 0.29 -0.75 4.63 4.16 2qikA1 ASP 139 HB2 -0.07 0.25 0.21 -0.04 2.71 3.06 2qikA1 ASP 139 HB3 -0.15 0.06 0.11 -0.04 2.70 2.68 2qikA1 ASN 140 H -0.00 0.09 0.13 -0.55 8.53 8.20 2qikA1 ASN 140 HA -0.07 0.31 1.05 -0.75 4.76 5.29 2qikA1 ASN 140 HB2 0.24 -0.06 0.12 -0.04 2.88 3.14 2qikA1 ASN 140 HB3 0.25 0.15 -0.03 -0.04 2.79 3.11 2qikA1 ASN 140 HD21 0.06 0.02 -0.04 -0.04 7.03 7.02 2qikA1 ASN 140 HD22 0.12 0.04 -0.03 -0.04 7.74 7.83 2qikA1 ALA 141 H -0.08 0.17 0.00 -0.55 8.40 7.94 2qikA1 ALA 141 HA -0.01 0.10 0.28 -0.75 4.34 3.96 2qikA1 ALA 141 HB3 -0.03 0.03 0.07 -0.04 1.41 1.45 2qikA1 ARG 142 H -0.17 0.17 -0.18 -0.55 8.46 7.73 2qikA1 ARG 142 HA -0.02 0.08 0.36 -0.75 4.34 4.01 2qikA1 ARG 142 HB2 -0.22 0.06 -0.04 -0.04 1.90 1.66 2qikA1 ARG 142 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.72 2qikA1 ARG 142 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.61 2qikA1 ARG 142 HG3 -0.06 -0.05 -0.03 -0.04 1.67 1.49 2qikA1 ARG 142 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2qikA1 ARG 142 HD3 -0.07 0.02 -0.07 -0.04 3.22 3.06 2qikA1 PHE 143 H -0.33 0.17 -0.35 -0.55 8.34 7.27 2qikA1 PHE 143 HA -0.19 0.05 0.32 -0.75 4.62 4.05 2qikA1 PHE 143 HB2 -0.09 0.16 0.05 -0.04 3.15 3.23 2qikA1 PHE 143 HB3 -0.12 -0.11 -0.24 -0.04 3.06 2.55 2qikA1 PHE 143 HD2 -0.23 -0.06 -0.04 -0.04 7.28 6.92 2qikA1 PHE 143 HE2 -0.40 0.04 -0.04 -0.04 7.38 6.94 2qikA1 PHE 143 HZ -0.56 0.04 -0.02 -0.04 7.32 6.74 2qikA1 GLN 144 H 0.08 0.60 -0.19 -0.55 8.47 8.42 2qikA1 GLN 144 HA 0.05 -0.11 0.47 -0.75 4.36 4.02 2qikA1 GLN 144 HB2 0.03 0.14 0.16 -0.04 2.15 2.44 2qikA1 GLN 144 HB3 0.03 -0.01 -0.00 -0.04 2.02 2.00 2qikA1 GLN 144 HG2 0.06 -0.06 0.02 -0.04 2.40 2.37 2qikA1 GLN 144 HG3 0.09 0.15 0.06 -0.04 2.39 2.64 2qikA1 GLN 144 HE21 0.03 0.00 -0.04 -0.04 6.97 6.92 2qikA1 GLN 144 HE22 0.05 -0.00 -0.04 -0.04 7.69 7.66 2qikA1 LYS 145 H 0.02 0.51 -0.08 -0.55 8.42 8.33 2qikA1 LYS 145 HA 0.02 0.04 0.49 -0.75 4.32 4.11 2qikA1 LYS 145 HB2 0.03 0.05 0.13 -0.04 1.87 2.03 2qikA1 LYS 145 HB3 0.02 -0.02 0.03 -0.04 1.79 1.78 2qikA1 LYS 145 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2qikA1 LYS 145 HG3 0.01 0.14 0.06 -0.04 1.46 1.63 2qikA1 LYS 145 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 2qikA1 LYS 145 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 2qikA1 LYS 145 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2qikA1 LYS 145 HE3 0.00 0.04 -0.15 -0.04 2.99 2.84 2qikA1 ALA 146 H 0.04 0.38 -0.30 -0.55 8.40 7.97 2qikA1 ALA 146 HA 0.05 0.11 0.59 -0.75 4.34 4.34 2qikA1 ALA 146 HB3 0.08 -0.02 0.07 -0.04 1.41 1.49 2qikA1 GLY 147 H 0.01 0.38 -0.40 -0.55 8.43 7.87 2qikA1 GLY 147 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 2qikA1 GLY 147 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 2qikA1 VAL 148 H -0.08 0.47 -0.10 -0.55 8.24 7.98 2qikA1 VAL 148 HA -0.35 0.24 1.01 -0.75 4.13 4.27 2qikA1 VAL 148 HB -0.14 -0.06 0.11 -0.04 2.12 1.99 2qikA1 VAL 148 HG13 -0.19 0.05 -0.18 -0.04 0.97 0.62 2qikA1 VAL 148 HG23 -0.80 0.01 -0.12 -0.04 0.95 -0.00 2qikA1 ASP 149 H -0.01 0.23 -0.18 -0.55 8.40 7.89 2qikA1 ASP 149 HA 0.02 0.09 0.34 -0.75 4.63 4.32 2qikA1 ASP 149 HB2 0.11 -0.03 -0.17 -0.04 2.71 2.58 2qikA1 ASP 149 HB3 0.06 0.04 -0.08 -0.04 2.70 2.68 2qikA1 HIS 150 H -0.05 0.12 -0.39 -0.55 8.41 7.55 2qikA1 HIS 150 HA -0.08 0.09 0.37 -0.75 4.63 4.26 2qikA1 HIS 150 HB2 -0.18 0.03 0.04 -0.04 3.26 3.11 2qikA1 HIS 150 HB3 -0.15 -0.00 0.03 -0.04 3.20 3.04 2qikA1 HIS 150 HD2 -0.23 0.03 -0.10 -0.04 6.97 6.63 2qikA1 HIS 150 HE1 -1.26 -0.03 -0.05 -0.04 7.75 6.37 2qikA1 TYR 151 H -0.67 0.49 -0.46 -0.55 8.29 7.10 2qikA1 TYR 151 HA -0.36 0.10 0.64 -0.75 4.56 4.19 2qikA1 TYR 151 HB2 -0.90 0.20 0.08 -0.04 3.06 2.40 2qikA1 TYR 151 HB3 -0.92 -0.06 0.10 -0.04 2.98 2.06 2qikA1 TYR 151 HD2 -0.33 0.05 0.04 -0.04 7.15 6.87 2qikA1 TYR 151 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 2qikA1 PHE 152 H -0.13 0.60 -0.25 -0.55 8.34 8.00 2qikA1 PHE 152 HA -0.30 0.12 0.55 -0.75 4.62 4.23 2qikA1 PHE 152 HB2 -0.55 -0.01 0.11 -0.04 3.15 2.66 2qikA1 PHE 152 HB3 -0.65 0.03 0.13 -0.04 3.06 2.53 2qikA1 PHE 152 HD2 -1.16 0.06 -0.09 -0.04 7.28 6.05 2qikA1 PHE 152 HE2 -0.44 -0.03 -0.10 -0.04 7.38 6.77 2qikA1 PHE 152 HZ -0.27 -0.02 -0.10 -0.04 7.32 6.90 2qikA1 GLN 153 H -0.01 0.22 -0.41 -0.55 8.47 7.72 2qikA1 GLN 153 HA 0.16 0.16 0.72 -0.75 4.36 4.64 2qikA1 GLN 153 HB2 0.04 0.09 0.03 -0.04 2.15 2.27 2qikA1 GLN 153 HB3 0.06 -0.02 0.14 -0.04 2.02 2.16 2qikA1 GLN 153 HG2 0.09 -0.01 -0.08 -0.04 2.40 2.36 2qikA1 GLN 153 HG3 0.08 0.12 -0.29 -0.04 2.39 2.26 2qikA1 GLN 153 HE21 0.05 -0.05 -0.18 -0.04 6.97 6.74 2qikA1 GLN 153 HE22 0.07 -0.02 -0.24 -0.04 7.69 7.46 2qikA1 ASP 154 H 0.10 0.12 -0.31 -0.55 8.40 7.77 2qikA1 ASP 154 HA 0.07 0.23 0.79 -0.75 4.63 4.97 2qikA1 ASP 154 HB2 0.03 -0.02 -0.04 -0.04 2.71 2.64 2qikA1 ASP 154 HB3 0.02 0.17 0.23 -0.04 2.70 3.08 2qikA1 PRO 155 HA -0.04 0.01 0.75 -0.51 4.44 4.65 2qikA1 PRO 155 HB2 -0.12 -0.04 -0.10 -0.04 2.28 1.98 2qikA1 PRO 155 HB3 -0.19 0.04 0.00 -0.04 2.02 1.83 2qikA1 PRO 155 HG2 0.12 0.04 -0.01 -0.04 2.03 2.14 2qikA1 PRO 155 HG3 0.26 0.05 -0.03 -0.04 2.03 2.27 2qikA1 PRO 155 HD2 0.12 0.24 -0.25 -0.04 3.68 3.75 2qikA1 PRO 155 HD3 0.22 0.12 -0.25 -0.04 3.65 3.69 2qikA1 VAL 156 H -0.07 0.39 0.34 -0.55 8.24 8.36 2qikA1 VAL 156 HA 0.01 0.09 0.62 -0.75 4.13 4.10 2qikA1 VAL 156 HB -0.18 0.00 0.02 -0.04 2.12 1.92 2qikA1 VAL 156 HG13 -0.17 -0.02 -0.12 -0.04 0.97 0.62 2qikA1 VAL 156 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 2qikA1 GLY 157 H -0.20 0.32 0.13 -0.55 8.43 8.13 2qikA1 GLY 157 HA2 -0.10 0.05 0.21 -0.51 4.01 3.65 2qikA1 GLY 157 HA3 -0.02 0.19 0.81 -0.51 4.01 4.47 2qikA1 ARG 158 H 0.00 0.17 0.19 -0.55 8.46 8.27 2qikA1 ARG 158 HA -0.07 0.00 0.51 -0.75 4.34 4.03 2qikA1 ARG 158 HB2 0.03 0.00 0.25 -0.04 1.90 2.15 2qikA1 ARG 158 HB3 0.01 0.00 0.16 -0.04 1.80 1.92 2qikA1 ARG 158 HG2 -0.02 0.00 -0.13 -0.04 1.67 1.47 2qikA1 ARG 158 HG3 -0.01 0.01 0.08 -0.04 1.67 1.72 2qikA1 ARG 158 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 2qikA1 ARG 158 HD3 0.00 0.00 0.05 -0.04 3.22 3.23 2qikA1 ALA 159 H 0.00 0.70 0.46 -0.55 8.40 9.01 2qikA1 ALA 159 HA 0.00 0.34 1.07 -0.75 4.34 5.00 2qikA1 ALA 159 HB3 0.12 -0.01 -0.24 -0.04 1.41 1.24 2qikA1 VAL 160 H -0.02 0.56 0.38 -0.55 8.24 8.61 2qikA1 VAL 160 HA -0.05 0.23 1.01 -0.75 4.13 4.56 2qikA1 VAL 160 HB -0.02 -0.02 0.20 -0.04 2.12 2.24 2qikA1 VAL 160 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 2qikA1 VAL 160 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 2qikA1 LEU 161 H -0.06 0.71 0.27 -0.55 8.37 8.75 2qikA1 LEU 161 HA -0.13 0.18 0.92 -0.75 4.35 4.57 2qikA1 LEU 161 HB2 -0.53 0.02 -0.27 -0.04 1.64 0.81 2qikA1 LEU 161 HB3 -0.11 -0.03 -0.08 -0.04 1.64 1.37 2qikA1 LEU 161 HG -0.07 -0.04 -0.44 -0.04 1.64 1.05 2qikA1 LEU 161 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.59 2qikA1 LEU 161 HD23 -0.75 -0.00 -0.26 -0.04 0.89 -0.16 2qikA1 LYS 162 H 0.01 0.20 0.15 -0.55 8.42 8.22 2qikA1 LYS 162 HA 0.04 0.00 0.62 -0.75 4.32 4.23 2qikA1 LYS 162 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 2qikA1 LYS 162 HB3 0.03 0.00 0.05 -0.04 1.79 1.83 2qikA1 LYS 162 HG2 0.02 0.00 -0.03 -0.04 1.46 1.41 2qikA1 LYS 162 HG3 0.03 0.02 0.04 -0.04 1.46 1.50 2qikA1 LYS 162 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 2qikA1 LYS 162 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2qikA1 LYS 162 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 2qikA1 LYS 162 HE3 0.03 0.00 -0.01 -0.04 2.99 2.96 2qikA1 GLY 163 H 0.05 0.62 0.35 -0.55 8.43 8.90 2qikA1 GLY 163 HA2 -0.03 0.04 0.32 -0.51 4.01 3.82 2qikA1 GLY 163 HA3 -0.03 0.13 0.57 -0.51 4.01 4.17 2qikA1 TYR 164 H 0.19 0.21 -0.24 -0.55 8.29 7.90 2qikA1 TYR 164 HA -0.03 0.23 0.98 -0.75 4.56 4.99 2qikA1 TYR 164 HB2 -0.04 -0.05 -0.26 -0.04 3.06 2.66 2qikA1 TYR 164 HB3 -0.06 0.16 -0.28 -0.04 2.98 2.76 2qikA1 TYR 164 HD2 -0.05 0.08 -0.40 -0.04 7.15 6.73 2qikA1 TYR 164 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.70 2qikA1 THR 165 H 0.06 0.69 0.28 -0.55 8.28 8.76 2qikA1 THR 165 HA 0.08 0.10 0.74 -0.75 4.39 4.55 2qikA1 THR 165 HB 0.00 0.05 0.05 -0.04 4.32 4.38 2qikA1 THR 165 HG23 -0.04 0.06 -0.07 -0.04 1.22 1.14 2qikA1 THR 166 H 0.10 0.09 0.14 -0.55 8.28 8.06 2qikA1 THR 166 HA -0.08 0.27 0.85 -0.75 4.39 4.67 2qikA1 THR 166 HB 0.18 -0.04 0.23 -0.04 4.32 4.66 2qikA1 THR 166 HG23 0.07 0.02 -0.01 -0.04 1.22 1.26 2qikA1 ARG 167 H -0.12 0.57 0.39 -0.55 8.46 8.74 2qikA1 ARG 167 HA 0.22 0.18 0.79 -0.75 4.34 4.78 2qikA1 ARG 167 HB2 0.01 0.01 -0.17 -0.04 1.90 1.72 2qikA1 ARG 167 HB3 0.11 -0.04 -0.06 -0.04 1.80 1.77 2qikA1 ARG 167 HG2 0.04 0.10 -0.18 -0.04 1.67 1.58 2qikA1 ARG 167 HG3 0.00 0.07 -0.55 -0.04 1.67 1.16 2qikA1 ARG 167 HD2 0.03 -0.00 -0.10 -0.04 3.22 3.11 2qikA1 ARG 167 HD3 0.08 -0.01 -0.06 -0.04 3.22 3.19 2qikA1 PHE 168 H 0.37 0.22 0.02 -0.55 8.34 8.39 2qikA1 PHE 168 HA 0.14 0.16 0.58 -0.75 4.62 4.74 2qikA1 PHE 168 HB2 0.08 0.06 0.15 -0.04 3.15 3.40 2qikA1 PHE 168 HB3 0.09 0.00 0.02 -0.04 3.06 3.13 2qikA1 PHE 168 HD2 0.23 -0.02 -0.23 -0.04 7.28 7.21 2qikA1 PHE 168 HE2 0.23 0.01 -0.12 -0.04 7.38 7.46 2qikA1 PHE 168 HZ 0.11 0.01 -0.08 -0.04 7.32 7.32 2qikA1 THR 169 H 0.02 0.21 0.07 -0.55 8.28 8.03 2qikA1 THR 169 HA 0.06 0.34 0.54 -0.75 4.39 4.57 2qikA1 THR 169 HB 0.01 -0.06 0.14 -0.04 4.32 4.36 2qikA1 THR 169 HG23 0.03 0.01 -0.24 -0.04 1.22 0.97 2qikA1 LEU 170 H 0.03 0.33 0.06 -0.55 8.37 8.24 2qikA1 LEU 170 HA -0.06 0.23 0.78 -0.75 4.35 4.55 2qikA1 LEU 170 HB2 -0.14 0.03 0.01 -0.04 1.64 1.50 2qikA1 LEU 170 HB3 0.00 -0.21 0.13 -0.04 1.64 1.53 2qikA1 LEU 170 HG -0.04 0.08 -0.30 -0.04 1.64 1.33 2qikA1 LEU 170 HD13 -0.18 0.03 0.04 -0.04 0.93 0.79 2qikA1 LEU 170 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2qikA1 LYS 171 H -0.02 0.26 0.15 -0.55 8.42 8.26 2qikA1 LYS 171 HA 0.01 0.07 0.73 -0.75 4.32 4.38 2qikA1 LYS 171 HB2 0.01 0.06 -0.07 -0.04 1.87 1.83 2qikA1 LYS 171 HB3 -0.00 -0.00 0.10 -0.04 1.79 1.85 2qikA1 LYS 171 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 2qikA1 LYS 171 HG3 0.01 -0.00 -0.07 -0.04 1.46 1.35 2qikA1 LYS 171 HD2 -0.00 -0.01 -0.88 -0.04 1.69 0.76 2qikA1 LYS 171 HD3 0.00 -0.01 -0.22 -0.04 1.68 1.41 2qikA1 LYS 171 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2qikA1 LYS 171 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.79 2qikA1 ARG 172 H 0.00 0.41 0.15 -0.55 8.46 8.48 2qikA1 ARG 172 HA -0.01 0.18 0.80 -0.75 4.34 4.56 2qikA1 ARG 172 HB2 -0.02 0.24 0.05 -0.04 1.90 2.13 2qikA1 ARG 172 HB3 -0.01 -0.18 0.13 -0.04 1.80 1.70 2qikA1 ARG 172 HG2 -0.03 0.00 -0.37 -0.04 1.67 1.24 2qikA1 ARG 172 HG3 -0.03 -0.04 -0.10 -0.04 1.67 1.46 2qikA1 ARG 172 HD2 -0.01 -0.03 0.09 -0.04 3.22 3.23 2qikA1 ARG 172 HD3 -0.02 0.14 -0.29 -0.04 3.22 3.01 2qikA1 GLU 173 H -0.00 0.15 0.15 -0.55 8.60 8.35 2qikA1 GLU 173 HA -0.00 0.13 0.36 -0.75 4.29 4.03 2qikA1 GLU 173 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 2qikA1 GLU 173 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 2qikA1 GLU 173 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 2qikA1 GLU 173 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.35 2qikA1 ASP 174 H 0.00 0.05 -0.18 -0.55 8.40 7.73 2qikA1 ASP 174 HA 0.01 0.17 0.56 -0.75 4.63 4.62 2qikA1 ASP 174 HB2 0.03 -0.04 0.17 -0.04 2.71 2.83 2qikA1 ASP 174 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.69 2qikA1 GLY 175 H 0.01 0.39 -0.40 -0.55 8.43 7.88 2qikA1 GLY 175 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 2qikA1 GLY 175 HA3 0.03 0.19 0.56 -0.51 4.01 4.27 2qikA1 SER 176 H 0.05 0.48 -0.04 -0.55 8.46 8.41 2qikA1 SER 176 HA 0.05 0.00 0.54 -0.75 4.49 4.32 2qikA1 SER 176 HB2 0.23 0.00 -0.06 -0.04 3.95 4.08 2qikA1 SER 176 HB3 0.12 0.00 -0.04 -0.04 3.93 3.97 2qikA1 ARG 177 H 0.05 0.49 0.27 -0.55 8.46 8.72 2qikA1 ARG 177 HA -0.04 0.12 0.43 -0.75 4.34 4.09 2qikA1 ARG 177 HB2 0.06 0.03 0.05 -0.04 1.90 2.00 2qikA1 ARG 177 HB3 -0.04 -0.08 0.14 -0.04 1.80 1.79 2qikA1 ARG 177 HG2 -0.15 0.01 -0.30 -0.04 1.67 1.19 2qikA1 ARG 177 HG3 -0.13 0.02 -0.05 -0.04 1.67 1.46 2qikA1 ARG 177 HD2 -1.23 -0.08 0.07 -0.04 3.22 1.93 2qikA1 ARG 177 HD3 -0.95 0.25 0.18 -0.04 3.22 2.66 2qikA1 ALA 178 H 0.35 0.04 0.11 -0.55 8.40 8.36 2qikA1 ALA 178 HA -0.49 0.21 0.42 -0.75 4.34 3.72 2qikA1 ALA 178 HB3 0.05 -0.01 0.04 -0.04 1.41 1.46 2qikA1 ASP 179 H -0.08 0.46 0.28 -0.55 8.40 8.51 2qikA1 ASP 179 HA 0.28 0.12 0.62 -0.75 4.63 4.89 2qikA1 ASP 179 HB2 0.03 -0.02 -0.21 -0.04 2.71 2.46 2qikA1 ASP 179 HB3 -0.02 0.10 0.02 -0.04 2.70 2.76 2qikA1 LEU 181 HA 0.03 -0.06 0.29 -0.75 4.35 3.85 2qikA1 LEU 181 HB2 0.01 0.01 0.00 -0.04 1.64 1.62 2qikA1 LEU 181 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.59 2qikA1 LEU 181 HG -0.02 -0.02 -0.25 -0.04 1.64 1.32 2qikA1 LEU 181 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2qikA1 LEU 181 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 2qikA1 GLU 182 H -0.06 0.12 0.10 -0.55 8.60 8.21 2qikA1 GLU 182 HA -0.66 0.18 0.73 -0.75 4.29 3.78 2qikA1 GLU 182 HB2 -0.36 -0.01 0.16 -0.04 2.09 1.84 2qikA1 GLU 182 HB3 -0.19 -0.06 0.33 -0.04 1.99 2.03 2qikA1 GLU 182 HG2 -0.36 0.09 0.08 -0.04 2.34 2.11 2qikA1 GLU 182 HG3 -1.06 0.06 0.05 -0.04 2.34 1.34 2qikA1 ASP 183 H -0.13 0.25 0.24 -0.55 8.40 8.21 2qikA1 ASP 183 HA -0.07 0.21 0.82 -0.75 4.63 4.84 2qikA1 ASP 183 HB2 -0.02 0.03 0.08 -0.04 2.71 2.75 2qikA1 ASP 183 HB3 -0.03 0.02 -0.22 -0.04 2.70 2.42 2qikA1 GLY 184 H -0.13 0.51 0.07 -0.55 8.43 8.34 2qikA1 GLY 184 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.79 2qikA1 GLY 184 HA3 -0.04 0.14 0.49 -0.51 4.01 4.10 2qikA1 GLY 185 H -0.02 -0.01 -0.47 -0.55 8.43 7.39 2qikA1 GLY 185 HA2 0.02 0.15 0.51 -0.51 4.01 4.18 2qikA1 GLY 185 HA3 0.02 0.06 0.13 -0.51 4.01 3.71 2qikA1 THR 186 H 0.06 0.25 0.21 -0.55 8.28 8.25 2qikA1 THR 186 HA 0.06 0.00 0.83 -0.75 4.39 4.52 2qikA1 THR 186 HB 0.04 0.00 -0.06 -0.04 4.32 4.26 2qikA1 THR 186 HG23 0.07 -0.00 -0.07 -0.04 1.22 1.18 2qikA1 THR 187 H 0.02 0.53 0.34 -0.55 8.28 8.62 2qikA1 THR 187 HA -0.01 0.12 0.66 -0.75 4.39 4.40 2qikA1 THR 187 HB 0.11 0.11 -0.25 -0.04 4.32 4.25 2qikA1 THR 187 HG23 0.06 0.02 -0.27 -0.04 1.22 0.98 2qikA1 GLU 188 H -0.71 0.29 0.26 -0.55 8.60 7.90 2qikA1 GLU 188 HA -0.13 0.25 1.07 -0.75 4.29 4.72 2qikA1 GLU 188 HB2 -1.06 -0.02 0.04 -0.04 2.09 1.02 2qikA1 GLU 188 HB3 -0.27 0.06 0.14 -0.04 1.99 1.88 2qikA1 GLU 188 HG2 -0.27 0.07 -0.06 -0.04 2.34 2.04 2qikA1 GLU 188 HG3 -0.87 -0.06 -0.21 -0.04 2.34 1.16 2qikA1 GLY 189 H 0.04 0.62 0.36 -0.55 8.43 8.90 2qikA1 GLY 189 HA2 -0.21 0.11 0.48 -0.51 4.01 3.88 2qikA1 GLY 189 HA3 -0.74 0.07 0.31 -0.51 4.01 3.15 2qikA1 VAL 190 H -0.53 0.74 0.30 -0.55 8.24 8.20 2qikA1 VAL 190 HA -0.39 0.12 0.65 -0.75 4.13 3.76 2qikA1 VAL 190 HB -0.67 -0.00 0.02 -0.04 2.12 1.43 2qikA1 VAL 190 HG13 -1.40 -0.00 -0.23 -0.04 0.97 -0.70 2qikA1 VAL 190 HG23 -0.47 0.01 -0.19 -0.04 0.95 0.25 2qikA1 LEU 191 H -0.26 0.64 0.20 -0.55 8.37 8.41 2qikA1 LEU 191 HA -0.07 0.27 0.86 -0.75 4.35 4.65 2qikA1 LEU 191 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.44 2qikA1 LEU 191 HB3 -0.17 -0.02 0.03 -0.04 1.64 1.45 2qikA1 LEU 191 HG -0.01 0.04 -0.31 -0.04 1.64 1.32 2qikA1 LEU 191 HD13 0.11 0.02 -0.43 -0.04 0.93 0.58 2qikA1 LEU 191 HD23 -0.58 -0.01 -0.18 -0.04 0.89 0.08 2qikA1 TYR 192 H 0.12 0.80 0.33 -0.55 8.29 8.98 2qikA1 TYR 192 HA -0.02 0.05 1.02 -0.75 4.56 4.86 2qikA1 TYR 192 HB2 0.19 -0.04 0.08 -0.04 3.06 3.25 2qikA1 TYR 192 HB3 0.05 0.10 -0.12 -0.04 2.98 2.96 2qikA1 TYR 192 HD2 0.07 0.01 -0.12 -0.04 7.15 7.08 2qikA1 TYR 192 HE2 0.12 0.07 -0.02 -0.04 6.85 6.98 2qikA1 ARG 193 H 0.07 0.62 0.25 -0.55 8.46 8.84 2qikA1 ARG 193 HA -0.37 0.14 0.92 -0.75 4.34 4.28 2qikA1 ARG 193 HB2 0.01 -0.04 0.09 -0.04 1.90 1.91 2qikA1 ARG 193 HB3 -0.03 0.09 0.24 -0.04 1.80 2.06 2qikA1 ARG 193 HG2 -0.18 -0.02 -0.19 -0.04 1.67 1.24 2qikA1 ARG 193 HG3 -0.55 -0.03 -0.03 -0.04 1.67 1.03 2qikA1 ARG 193 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2qikA1 ARG 193 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.10 2qikA1 ILE 194 H -0.21 0.68 0.30 -0.55 8.25 8.47 2qikA1 ILE 194 HA -0.25 0.33 1.00 -0.75 4.18 4.50 2qikA1 ILE 194 HB -0.54 0.01 0.09 -0.04 1.89 1.42 2qikA1 ILE 194 HG12 -0.09 0.10 -0.03 -0.04 1.49 1.44 2qikA1 ILE 194 HG13 -0.21 -0.04 -0.32 -0.04 1.21 0.61 2qikA1 ILE 194 HG23 -0.37 0.05 -0.24 -0.04 0.93 0.33 2qikA1 ILE 194 HD13 -0.16 -0.02 -0.17 -0.04 0.88 0.48 2qikA1 PRO 195 HA -0.10 0.10 0.77 -0.51 4.44 4.69 2qikA1 PRO 195 HB2 -0.23 -0.15 0.01 -0.04 2.28 1.87 2qikA1 PRO 195 HB3 -0.05 0.09 0.13 -0.04 2.02 2.15 2qikA1 PRO 195 HG2 0.11 0.06 0.07 -0.04 2.03 2.24 2qikA1 PRO 195 HG3 -0.02 0.11 0.07 -0.04 2.03 2.15 2qikA1 PRO 195 HD2 -0.52 0.04 0.25 -0.04 3.68 3.41 2qikA1 PRO 195 HD3 -0.17 0.33 0.31 -0.04 3.65 4.07 2qikA1 TYR 196 H 0.04 0.21 0.22 -0.55 8.29 8.20 2qikA1 TYR 196 HA -0.13 0.11 0.44 -0.75 4.56 4.21 2qikA1 TYR 196 HB2 -0.09 0.32 -0.03 -0.04 3.06 3.22 2qikA1 TYR 196 HB3 -0.09 -0.06 0.03 -0.04 2.98 2.82 2qikA1 TYR 196 HD2 -0.08 0.09 -0.08 -0.04 7.15 7.05 2qikA1 TYR 196 HE2 -0.08 0.03 0.02 -0.04 6.85 6.78 2qikA1 SER 197 H -0.12 0.09 -0.29 -0.55 8.46 7.59 2qikA1 SER 197 HA -0.24 0.10 0.38 -0.75 4.49 3.97 2qikA1 SER 197 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 2qikA1 SER 197 HB3 -0.02 0.03 0.08 -0.04 3.93 3.97 2qikA1 ALA 198 H -0.58 0.54 -0.45 -0.55 8.40 7.37 2qikA1 ALA 198 HA -0.51 0.09 0.66 -0.75 4.34 3.83 2qikA1 ALA 198 HB3 -0.87 0.04 0.05 -0.04 1.41 0.59 2qikA1 LEU 199 H -0.39 0.61 -0.19 -0.55 8.37 7.85 2qikA1 LEU 199 HA -0.12 0.05 0.26 -0.75 4.35 3.79 2qikA1 LEU 199 HB2 -0.34 0.09 0.14 -0.04 1.64 1.49 2qikA1 LEU 199 HB3 -0.53 0.03 0.10 -0.04 1.64 1.19 2qikA1 LEU 199 HG -0.38 -0.07 -0.13 -0.04 1.64 1.01 2qikA1 LEU 199 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 2qikA1 LEU 199 HD23 -0.13 0.02 0.01 -0.04 0.89 0.75 2qikA1 SER 200 H -0.25 0.24 -0.12 -0.55 8.46 7.78 2qikA1 SER 200 HA -0.20 0.06 0.42 -0.75 4.49 4.01 2qikA1 SER 200 HB2 -0.09 0.01 0.07 -0.04 3.95 3.90 2qikA1 SER 200 HB3 -0.20 0.04 0.08 -0.04 3.93 3.81 2qikA1 TYR 201 H 0.05 0.20 -0.35 -0.55 8.29 7.64 2qikA1 TYR 201 HA -0.01 0.04 0.39 -0.75 4.56 4.23 2qikA1 TYR 201 HB2 0.02 0.03 0.06 -0.04 3.06 3.13 2qikA1 TYR 201 HB3 -0.02 0.23 0.08 -0.04 2.98 3.24 2qikA1 TYR 201 HD2 0.05 0.05 -0.09 -0.04 7.15 7.13 2qikA1 TYR 201 HE2 0.08 0.02 -0.11 -0.04 6.85 6.80 2qikA1 LEU 202 H 0.02 0.36 -0.22 -0.55 8.37 7.99 2qikA1 LEU 202 HA -0.43 0.00 0.41 -0.75 4.35 3.58 2qikA1 LEU 202 HB2 0.02 0.14 0.09 -0.04 1.64 1.85 2qikA1 LEU 202 HB3 -0.33 -0.04 -0.07 -0.04 1.64 1.16 2qikA1 LEU 202 HG 0.13 0.09 -0.02 -0.04 1.64 1.81 2qikA1 LEU 202 HD13 -0.48 -0.00 -0.12 -0.04 0.93 0.28 2qikA1 LEU 202 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.61 2qikA1 TYR 203 H 0.15 0.57 -0.10 -0.55 8.29 8.36 2qikA1 TYR 203 HA -0.17 0.03 0.39 -0.75 4.56 4.06 2qikA1 TYR 203 HB2 -0.06 0.09 0.16 -0.04 3.06 3.20 2qikA1 TYR 203 HB3 -0.03 -0.08 -0.01 -0.04 2.98 2.82 2qikA1 TYR 203 HD2 0.08 0.00 -0.02 -0.04 7.15 7.17 2qikA1 TYR 203 HE2 0.09 0.00 -0.02 -0.04 6.85 6.88 2qikA1 LYS 204 H -0.09 0.55 -0.25 -0.55 8.42 8.09 2qikA1 LYS 204 HA -0.06 -0.04 0.57 -0.75 4.32 4.03 2qikA1 LYS 204 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.87 2qikA1 LYS 204 HB3 -0.14 0.12 0.17 -0.04 1.79 1.89 2qikA1 LYS 204 HG2 -0.09 0.02 -0.24 -0.04 1.46 1.10 2qikA1 LYS 204 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 2qikA1 LYS 204 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2qikA1 LYS 204 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2qikA1 LYS 204 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2qikA1 LYS 204 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2qikA1 ARG 205 H -0.42 0.66 0.02 -0.55 8.46 8.15 2qikA1 ARG 205 HA -0.23 0.01 0.42 -0.75 4.34 3.79 2qikA1 ARG 205 HB2 -0.70 0.02 0.08 -0.04 1.90 1.25 2qikA1 ARG 205 HB3 -0.51 0.06 0.09 -0.04 1.80 1.40 2qikA1 ARG 205 HG2 -0.28 -0.01 -0.21 -0.04 1.67 1.12 2qikA1 ARG 205 HG3 -0.20 -0.03 0.01 -0.04 1.67 1.41 2qikA1 ARG 205 HD2 -0.10 -0.01 -0.11 -0.04 3.22 2.96 2qikA1 ARG 205 HD3 -0.19 0.01 -0.11 -0.04 3.22 2.89 2qikA1 GLU 206 H -0.41 0.50 -0.41 -0.55 8.60 7.73 2qikA1 GLU 206 HA -0.37 0.10 0.54 -0.75 4.29 3.81 2qikA1 GLU 206 HB2 -0.80 0.04 -0.04 -0.04 2.09 1.25 2qikA1 GLU 206 HB3 -0.57 -0.08 -0.01 -0.04 1.99 1.29 2qikA1 GLU 206 HG2 -0.80 0.09 -0.06 -0.04 2.34 1.53 2qikA1 GLU 206 HG3 -2.10 -0.05 -0.13 -0.04 2.34 0.01 2qikA1 GLY 207 H -0.13 0.46 -0.42 -0.55 8.43 7.79 2qikA1 GLY 207 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 2qikA1 GLY 207 HA3 0.01 0.03 0.29 -0.51 4.01 3.82 2qikA1 VAL 208 H -0.08 0.54 -0.02 -0.55 8.24 8.13 2qikA1 VAL 208 HA -0.01 0.38 0.39 -0.75 4.13 4.13 2qikA1 VAL 208 HB -0.06 -0.06 0.14 -0.04 2.12 2.09 2qikA1 VAL 208 HG13 -0.12 0.00 -0.05 -0.04 0.97 0.76 2qikA1 VAL 208 HG23 -0.36 0.02 -0.05 -0.04 0.95 0.53 2qikA1 GLU 209 H 0.03 0.10 -0.10 -0.55 8.60 8.07 2qikA1 GLU 209 HA 0.05 0.12 0.42 -0.75 4.29 4.12 2qikA1 GLU 209 HB2 0.06 -0.03 0.07 -0.04 2.09 2.14 2qikA1 GLU 209 HB3 0.03 -0.01 -0.00 -0.04 1.99 1.97 2qikA1 GLU 209 HG2 0.03 0.05 -0.04 -0.04 2.34 2.35 2qikA1 GLU 209 HG3 0.05 -0.00 0.06 -0.04 2.34 2.40 2qikA1 SER 210 H 0.02 0.08 -0.38 -0.55 8.46 7.63 2qikA1 SER 210 HA 0.02 0.21 0.95 -0.75 4.49 4.92 2qikA1 SER 210 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 2qikA1 SER 210 HB3 0.01 -0.06 0.04 -0.04 3.93 3.88 2qikA1 LEU 211 H 0.03 0.39 -0.36 -0.55 8.37 7.88 2qikA1 LEU 211 HA 0.04 0.09 0.25 -0.75 4.35 3.97 2qikA1 LEU 211 HB2 0.04 0.11 -0.02 -0.04 1.64 1.73 2qikA1 LEU 211 HB3 0.05 -0.06 0.12 -0.04 1.64 1.71 2qikA1 LEU 211 HG 0.05 -0.01 -0.29 -0.04 1.64 1.35 2qikA1 LEU 211 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.94 2qikA1 LEU 211 HD23 0.08 0.03 0.04 -0.04 0.89 1.00 2qikA1 THR 212 H 0.03 0.50 -0.03 -0.55 8.28 8.22 2qikA1 THR 212 HA -0.04 0.05 0.60 -0.75 4.39 4.25 2qikA1 THR 212 HB 0.11 0.13 0.17 -0.04 4.32 4.69 2qikA1 THR 212 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 2qikA1 TYR 213 H 0.18 0.37 0.08 -0.55 8.29 8.37 2qikA1 TYR 213 HA 0.03 0.15 0.86 -0.75 4.56 4.84 2qikA1 TYR 213 HB2 -0.02 0.09 -0.06 -0.04 3.06 3.02 2qikA1 TYR 213 HB3 0.15 -0.05 -0.14 -0.04 2.98 2.90 2qikA1 TYR 213 HD2 0.05 0.05 -0.41 -0.04 7.15 6.80 2qikA1 TYR 213 HE2 0.06 0.03 -0.07 -0.04 6.85 6.83 2qikA1 ARG 214 H 0.11 0.60 0.22 -0.55 8.46 8.84 2qikA1 ARG 214 HA -0.01 0.20 0.94 -0.75 4.34 4.71 2qikA1 ARG 214 HB2 -0.24 0.09 0.10 -0.04 1.90 1.81 2qikA1 ARG 214 HB3 -0.11 0.00 -0.02 -0.04 1.80 1.64 2qikA1 ARG 214 HG2 -0.04 0.08 -0.03 -0.04 1.67 1.63 2qikA1 ARG 214 HG3 -0.13 -0.03 -0.24 -0.04 1.67 1.23 2qikA1 ARG 214 HD2 -0.85 0.04 -0.03 -0.04 3.22 2.33 2qikA1 ARG 214 HD3 -0.22 0.01 -0.08 -0.04 3.22 2.88 2qikA1 PRO 215 HA -0.75 0.23 0.79 -0.51 4.44 4.20 2qikA1 PRO 215 HB2 -0.14 -0.03 0.02 -0.04 2.28 2.09 2qikA1 PRO 215 HB3 -0.34 0.04 0.13 -0.04 2.02 1.80 2qikA1 PRO 215 HG2 -0.07 -0.00 0.09 -0.04 2.03 2.01 2qikA1 PRO 215 HG3 -0.57 0.01 0.07 -0.04 2.03 1.51 2qikA1 PRO 215 HD2 -0.12 0.10 0.25 -0.04 3.68 3.87 2qikA1 PRO 215 HD3 -0.14 0.16 0.22 -0.04 3.65 3.86 2qikA1 ALA 216 H -0.65 0.62 0.38 -0.55 8.40 8.20 2qikA1 ALA 216 HA -0.22 0.09 0.55 -0.75 4.34 4.01 2qikA1 ALA 216 HB3 -0.10 0.01 -0.18 -0.04 1.41 1.10 2qikA1 PHE 217 H 0.04 0.25 0.12 -0.55 8.34 8.20 2qikA1 PHE 217 HA 0.00 0.50 0.96 -0.75 4.62 5.33 2qikA1 PHE 217 HB2 0.05 -0.04 -0.02 -0.04 3.15 3.09 2qikA1 PHE 217 HB3 0.04 -0.04 -0.12 -0.04 3.06 2.90 2qikA1 PHE 217 HD2 0.03 0.07 -0.29 -0.04 7.28 7.05 2qikA1 PHE 217 HE2 0.02 -0.02 -0.21 -0.04 7.38 7.13 2qikA1 PHE 217 HZ 0.02 0.03 -0.24 -0.04 7.32 7.09 2qikA1 VAL 218 H 0.05 0.69 0.22 -0.55 8.24 8.66 2qikA1 VAL 218 HA 0.01 0.12 0.72 -0.75 4.13 4.23 2qikA1 VAL 218 HB -0.28 0.05 -0.10 -0.04 2.12 1.74 2qikA1 VAL 218 HG13 -0.30 -0.01 -0.33 -0.04 0.97 0.29 2qikA1 VAL 218 HG23 -0.29 0.01 -0.31 -0.04 0.95 0.32 2qikA1 ASP 219 H -0.01 0.20 0.15 -0.55 8.40 8.20 2qikA1 ASP 219 HA 0.02 0.26 1.01 -0.75 4.63 5.16 2qikA1 ASP 219 HB2 0.05 -0.02 0.14 -0.04 2.71 2.84 2qikA1 ASP 219 HB3 0.05 0.07 -0.01 -0.04 2.70 2.77 2qikA1 VAL 220 H 0.02 0.54 0.33 -0.55 8.24 8.57 2qikA1 VAL 220 HA -0.09 0.24 1.11 -0.75 4.13 4.64 2qikA1 VAL 220 HB -0.21 0.04 -0.09 -0.04 2.12 1.81 2qikA1 VAL 220 HG13 -0.74 -0.01 -0.46 -0.04 0.97 -0.28 2qikA1 VAL 220 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.57 2qikA1 GLU 221 H -0.02 0.49 0.33 -0.55 8.60 8.85 2qikA1 GLU 221 HA -0.00 0.34 1.05 -0.75 4.29 4.93 2qikA1 GLU 221 HB2 0.04 -0.00 0.03 -0.04 2.09 2.11 2qikA1 GLU 221 HB3 -0.03 -0.08 0.10 -0.04 1.99 1.95 2qikA1 GLU 221 HG2 -0.17 -0.11 -0.19 -0.04 2.34 1.83 2qikA1 GLU 221 HG3 -0.53 0.09 -0.24 -0.04 2.34 1.61 2qikA1 ALA 222 H 0.08 0.78 0.25 -0.55 8.40 8.97 2qikA1 ALA 222 HA 0.01 0.21 0.91 -0.75 4.34 4.71 2qikA1 ALA 222 HB3 -0.03 0.00 -0.22 -0.04 1.41 1.13 2qikA1 GLY 223 H 0.00 0.18 0.15 -0.55 8.43 8.22 2qikA1 GLY 223 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 2qikA1 GLY 223 HA3 0.03 0.17 0.46 -0.51 4.01 4.16 2qikA1 GLY 224 H -0.04 0.02 -0.10 -0.55 8.43 7.76 2qikA1 GLY 224 HA2 -0.09 -0.03 0.24 -0.51 4.01 3.63 2qikA1 GLY 224 HA3 -0.05 0.12 0.54 -0.51 4.01 4.10 2qikA1 ARG 225 H -0.08 0.18 -0.53 -0.55 8.46 7.48 2qikA1 ARG 225 HA -0.20 0.13 0.82 -0.75 4.34 4.34 2qikA1 ARG 225 HB2 -0.10 0.06 -0.17 -0.04 1.90 1.66 2qikA1 ARG 225 HB3 -0.03 0.22 -0.02 -0.04 1.80 1.93 2qikA1 ARG 225 HG2 -0.72 0.05 -0.27 -0.04 1.67 0.70 2qikA1 ARG 225 HG3 -0.27 -0.06 0.06 -0.04 1.67 1.36 2qikA1 ARG 225 HD2 -0.17 -0.02 -0.02 -0.04 3.22 2.97 2qikA1 ARG 225 HD3 -0.11 0.03 -0.05 -0.04 3.22 3.05 2qikA1 HIS 226 H -0.16 0.20 0.16 -0.55 8.41 8.06 2qikA1 HIS 226 HA -0.04 0.20 0.79 -0.75 4.63 4.83 2qikA1 HIS 226 HB2 -0.11 -0.00 0.13 -0.04 3.26 3.24 2qikA1 HIS 226 HB3 -0.08 0.01 -0.06 -0.04 3.20 3.02 2qikA1 HIS 226 HD2 -0.04 0.03 -0.03 -0.04 6.97 6.88 2qikA1 HIS 226 HE1 -0.01 -0.02 -0.11 -0.04 7.75 7.56 2qikA1 TYR 227 H 0.16 0.73 0.37 -0.55 8.29 9.01 2qikA1 TYR 227 HA -0.15 0.18 0.99 -0.75 4.56 4.83 2qikA1 TYR 227 HB2 -0.10 -0.04 0.08 -0.04 3.06 2.95 2qikA1 TYR 227 HB3 -0.20 0.02 -0.08 -0.04 2.98 2.69 2qikA1 TYR 227 HD2 -0.48 0.00 -0.11 -0.04 7.15 6.53 2qikA1 TYR 227 HE2 -0.28 0.13 -0.07 -0.04 6.85 6.59 2qikA1 LYS 228 H -0.08 0.22 0.11 -0.55 8.42 8.12 2qikA1 LYS 228 HA -0.04 0.04 0.57 -0.75 4.32 4.13 2qikA1 LYS 228 HB2 -0.26 0.05 0.06 -0.04 1.87 1.67 2qikA1 LYS 228 HB3 -0.71 0.02 -0.06 -0.04 1.79 1.00 2qikA1 LYS 228 HG2 -0.23 -0.01 -0.12 -0.04 1.46 1.05 2qikA1 LYS 228 HG3 -0.17 -0.02 -0.17 -0.04 1.46 1.06 2qikA1 LYS 228 HD2 -0.27 0.04 -0.03 -0.04 1.69 1.39 2qikA1 LYS 228 HD3 -0.79 -0.00 -0.05 -0.04 1.68 0.79 2qikA1 LYS 228 HE2 -0.10 0.03 -0.06 -0.04 2.99 2.82 2qikA1 LYS 228 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 2qikA1 ASP 229 H 0.09 0.08 -0.01 -0.55 8.40 8.02 2qikA1 ASP 229 HA 0.22 -0.03 0.20 -0.75 4.63 4.26 2qikA1 ASP 229 HB2 0.01 0.12 -0.35 -0.04 2.71 2.44 2qikA1 ASP 229 HB3 0.04 0.01 0.11 -0.04 2.70 2.82 2qikA1 CYS 230 H 0.11 0.40 -0.04 -0.55 8.50 8.42 2qikA1 CYS 230 HA 0.21 0.11 0.61 -0.75 4.58 4.76 2qikA1 CYS 230 HB2 0.01 -0.02 -0.00 -0.04 2.97 2.92 2qikA1 CYS 230 HB3 0.12 0.03 -0.13 -0.04 2.97 2.96 2qikA1 LEU 231 H 0.18 0.40 0.35 -0.55 8.37 8.76 2qikA1 LEU 231 HA -0.37 0.25 0.81 -0.75 4.35 4.29 2qikA1 LEU 231 HB2 0.08 0.01 0.12 -0.04 1.64 1.81 2qikA1 LEU 231 HB3 0.18 -0.07 0.13 -0.04 1.64 1.84 2qikA1 LEU 231 HG -0.20 -0.02 -0.31 -0.04 1.64 1.07 2qikA1 LEU 231 HD13 -0.53 0.03 0.11 -0.04 0.93 0.50 2qikA1 LEU 231 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.82 2qikA1 THR 232 H -0.39 0.69 0.34 -0.55 8.28 8.36 2qikA1 THR 232 HA 0.16 0.13 0.35 -0.75 4.39 4.28 2qikA1 THR 232 HB 0.15 -0.00 -0.21 -0.04 4.32 4.21 2qikA1 THR 232 HG23 -0.03 -0.01 -0.37 -0.04 1.22 0.78 2qikA1 PHE 233 H 0.34 0.24 0.13 -0.55 8.34 8.50 2qikA1 PHE 233 HA 0.03 0.38 0.91 -0.75 4.62 5.18 2qikA1 PHE 233 HB2 -0.09 -0.08 -0.00 -0.04 3.15 2.94 2qikA1 PHE 233 HB3 -0.00 0.05 -0.11 -0.04 3.06 2.95 2qikA1 PHE 233 HD2 0.01 -0.00 -0.35 -0.04 7.28 6.89 2qikA1 PHE 233 HE2 -0.38 -0.02 -0.18 -0.04 7.38 6.75 2qikA1 PHE 233 HZ 0.01 -0.03 -0.19 -0.04 7.32 7.07 2qikA1 LEU 234 H 0.22 0.63 0.21 -0.55 8.37 8.88 2qikA1 LEU 234 HA 0.29 0.08 0.86 -0.75 4.35 4.82 2qikA1 LEU 234 HB2 0.06 0.04 -0.04 -0.04 1.64 1.67 2qikA1 LEU 234 HB3 0.08 0.04 0.03 -0.04 1.64 1.75 2qikA1 LEU 234 HG 0.06 -0.09 -0.49 -0.04 1.64 1.08 2qikA1 LEU 234 HD13 0.08 0.00 -0.13 -0.04 0.93 0.84 2qikA1 LEU 234 HD23 0.05 0.05 -0.10 -0.04 0.89 0.85 2qikA1 VAL 235 H 0.03 0.06 0.14 -0.55 8.24 7.92 2qikA1 VAL 235 HA -0.53 0.18 0.58 -0.75 4.13 3.60 2qikA1 VAL 235 HB -0.09 -0.06 -0.00 -0.04 2.12 1.92 2qikA1 VAL 235 HG13 -0.17 0.01 -0.40 -0.04 0.97 0.36 2qikA1 VAL 235 HG23 -0.35 -0.02 -0.04 -0.04 0.95 0.49 2qikA1 LEU 236 H -0.17 0.58 0.26 -0.55 8.37 8.50 2qikA1 LEU 236 HA -0.03 0.08 0.68 -0.75 4.35 4.33 2qikA1 LEU 236 HB2 -0.04 0.27 0.01 -0.04 1.64 1.84 2qikA1 LEU 236 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 2qikA1 LEU 236 HG -0.02 -0.07 -0.27 -0.04 1.64 1.24 2qikA1 LEU 236 HD13 0.03 -0.01 -0.42 -0.04 0.93 0.49 2qikA1 LEU 236 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2qikA1 GLN 237 H -0.08 0.18 0.04 -0.55 8.47 8.06 2qikA1 GLN 237 HA -0.03 0.16 0.87 -0.75 4.36 4.60 2qikA1 GLN 237 HB2 -0.04 -0.02 0.25 -0.04 2.15 2.29 2qikA1 GLN 237 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2qikA1 GLN 237 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 2qikA1 GLN 237 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 2qikA1 GLN 237 HE21 0.03 0.02 -0.08 -0.04 6.97 6.89 2qikA1 GLN 237 HE22 -0.00 0.01 -0.15 -0.04 7.69 7.51 2qikA1 LYS 238 H -0.03 0.18 -0.02 -0.55 8.42 7.99 2qikA1 LYS 238 HA -0.03 0.13 0.40 -0.75 4.32 4.06 2qikA1 LYS 238 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 2qikA1 LYS 238 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.74 2qikA1 LYS 238 HG2 -0.03 -0.08 -0.20 -0.04 1.46 1.11 2qikA1 LYS 238 HG3 -0.03 0.10 -0.25 -0.04 1.46 1.24 2qikA1 LYS 238 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2qikA1 LYS 238 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 2qikA1 LYS 238 HE2 0.00 0.10 -0.05 -0.04 2.99 3.00 2qikA1 LYS 238 HE3 0.02 -0.12 0.00 -0.04 2.99 2.85 2qikA1 GLU 239 H 0.00 0.61 0.36 -0.55 8.60 9.02 2qikA1 GLU 239 HA 0.00 0.08 0.76 -0.75 4.29 4.38 2qikA1 GLU 239 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 2qikA1 GLU 239 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 2qikA1 GLU 239 HG2 -0.01 0.06 -0.23 -0.04 2.34 2.13 2qikA1 GLU 239 HG3 -0.01 0.14 -0.24 -0.04 2.34 2.19 2qikA1 ALA 240 H 0.02 0.07 0.10 -0.55 8.40 8.04 2qikA1 ALA 240 HA 0.03 0.01 0.53 -0.75 4.34 4.17 2qikA1 ALA 240 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2qikA1 GLU 241 H 0.06 0.03 0.14 -0.55 8.60 8.29 2qikA1 GLU 241 HA 0.11 0.38 0.35 -0.75 4.29 4.38 2qikA1 GLU 241 HB2 0.09 -0.03 0.12 -0.04 2.09 2.23 2qikA1 GLU 241 HB3 0.15 0.04 0.01 -0.04 1.99 2.16 2qikA1 GLU 241 HG2 0.17 -0.02 -0.18 -0.04 2.34 2.27 2qikA1 GLU 241 HG3 0.13 -0.01 0.04 -0.04 2.34 2.45 2qikA1 ILE 242 H 0.09 0.31 0.27 -0.55 8.25 8.37 2qikA1 ILE 242 HA 0.00 0.27 0.73 -0.75 4.18 4.42 2qikA1 ILE 242 HB 0.01 -0.02 0.00 -0.04 1.89 1.83 2qikA1 ILE 242 HG12 0.05 0.04 -0.06 -0.04 1.49 1.47 2qikA1 ILE 242 HG13 0.04 -0.03 -0.25 -0.04 1.21 0.93 2qikA1 ILE 242 HG23 0.02 0.04 -0.27 -0.04 0.93 0.67 2qikA1 ILE 242 HD13 0.02 -0.04 -0.07 -0.04 0.88 0.74 2qikA1 ALA 243 H -0.03 0.61 0.08 -0.55 8.40 8.52 2qikA1 ALA 243 HA -0.15 0.10 0.28 -0.75 4.34 3.81 2qikA1 ALA 243 HB3 -0.07 0.04 -0.07 -0.04 1.41 1.27 2qikA1 PRO 244 HA 0.08 0.11 0.65 -0.51 4.44 4.77 2qikA1 PRO 244 HB2 0.24 -0.01 -0.01 -0.04 2.28 2.47 2qikA1 PRO 244 HB3 0.30 -0.02 0.00 -0.04 2.02 2.27 2qikA1 PRO 244 HG2 -0.13 0.01 0.00 -0.04 2.03 1.87 2qikA1 PRO 244 HG3 -0.44 0.03 -0.00 -0.04 2.03 1.58 2qikA1 PRO 244 HD2 -0.26 0.15 0.15 -0.04 3.68 3.68 2qikA1 PRO 244 HD3 -0.57 0.16 0.12 -0.04 3.65 3.32 2qikA1 PRO 245 HA 0.07 0.19 0.69 -0.51 4.44 4.89 2qikA1 PRO 245 HB2 0.35 -0.18 0.05 -0.04 2.28 2.45 2qikA1 PRO 245 HB3 0.12 0.33 0.14 -0.04 2.02 2.57 2qikA1 PRO 245 HG2 0.13 -0.18 0.03 -0.04 2.03 1.97 2qikA1 PRO 245 HG3 0.14 0.04 -0.08 -0.04 2.03 2.09 2qikA1 PRO 245 HD2 0.08 0.10 0.19 -0.04 3.68 4.01 2qikA1 PRO 245 HD3 0.04 0.15 -0.08 -0.04 3.65 3.71 2qikA1 GLN 246 H 0.10 0.18 0.18 -0.55 8.47 8.39 2qikA1 GLN 246 HA 0.02 0.16 0.13 -0.75 4.36 3.91 2qikA1 GLN 246 HB2 0.03 0.09 0.14 -0.04 2.15 2.37 2qikA1 GLN 246 HB3 0.07 -0.07 0.14 -0.04 2.02 2.13 2qikA1 GLN 246 HG2 0.03 -0.03 -0.18 -0.04 2.40 2.18 2qikA1 GLN 246 HG3 0.01 0.04 -0.00 -0.04 2.39 2.39 2qikA1 GLN 246 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 2qikA1 GLN 246 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 2qikA1 HIS 247 H 0.31 0.10 -0.07 -0.55 8.41 8.20 2qikA1 HIS 247 HA 0.01 0.09 0.43 -0.75 4.63 4.40 2qikA1 HIS 247 HB2 0.02 0.05 0.06 -0.04 3.26 3.36 2qikA1 HIS 247 HB3 0.02 0.02 0.12 -0.04 3.20 3.31 2qikA1 HIS 247 HD2 0.04 0.02 -0.08 -0.04 6.97 6.90 2qikA1 HIS 247 HE1 0.02 0.08 -0.01 -0.04 7.75 7.78 2qikA1 TYR 248 H -0.87 0.10 -0.22 -0.55 8.29 6.75 2qikA1 TYR 248 HA -0.34 0.00 0.39 -0.75 4.56 3.86 2qikA1 TYR 248 HB2 -0.64 -0.03 0.08 -0.04 3.06 2.43 2qikA1 TYR 248 HB3 -0.27 0.18 0.09 -0.04 2.98 2.95 2qikA1 TYR 248 HD2 -0.06 0.04 -0.01 -0.04 7.15 7.08 2qikA1 TYR 248 HE2 0.14 -0.00 -0.00 -0.04 6.85 6.95 2qikA1 GLN 249 H -0.02 0.62 -0.14 -0.55 8.47 8.37 2qikA1 GLN 249 HA -0.17 -0.01 0.37 -0.75 4.36 3.80 2qikA1 GLN 249 HB2 -0.05 0.06 -0.03 -0.04 2.15 2.09 2qikA1 GLN 249 HB3 -0.04 0.05 0.05 -0.04 2.02 2.04 2qikA1 GLN 249 HG2 -0.07 -0.04 -0.23 -0.04 2.40 2.02 2qikA1 GLN 249 HG3 -0.10 -0.06 0.03 -0.04 2.39 2.23 2qikA1 GLN 249 HE21 -0.08 0.13 0.04 -0.04 6.97 7.02 2qikA1 GLN 249 HE22 -0.07 -0.09 -0.01 -0.04 7.69 7.49 2qikA1 ILE 250 H -0.07 0.54 -0.25 -0.55 8.25 7.92 2qikA1 ILE 250 HA -0.06 0.02 0.44 -0.75 4.18 3.84 2qikA1 ILE 250 HB -0.03 0.18 0.19 -0.04 1.89 2.19 2qikA1 ILE 250 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 2qikA1 ILE 250 HG13 -0.02 0.14 0.08 -0.04 1.21 1.36 2qikA1 ILE 250 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.78 2qikA1 ILE 250 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.77 2qikA1 GLU 251 H -0.15 0.40 -0.14 -0.55 8.60 8.16 2qikA1 GLU 251 HA -0.09 -0.04 0.54 -0.75 4.29 3.94 2qikA1 GLU 251 HB2 -0.26 0.14 0.23 -0.04 2.09 2.16 2qikA1 GLU 251 HB3 -0.17 0.04 0.11 -0.04 1.99 1.93 2qikA1 GLU 251 HG2 -0.08 -0.11 0.06 -0.04 2.34 2.17 2qikA1 GLU 251 HG3 -0.09 0.18 0.09 -0.04 2.34 2.49 2qikA1 ILE 252 H -0.26 0.44 -0.13 -0.55 8.25 7.75 2qikA1 ILE 252 HA -0.11 0.09 0.22 -0.75 4.18 3.63 2qikA1 ILE 252 HB -0.12 0.16 0.13 -0.04 1.89 2.01 2qikA1 ILE 252 HG12 -0.21 -0.16 -0.29 -0.04 1.49 0.78 2qikA1 ILE 252 HG13 -0.56 0.09 0.01 -0.04 1.21 0.71 2qikA1 ILE 252 HG23 0.06 0.01 -0.13 -0.04 0.93 0.82 2qikA1 ILE 252 HD13 -0.05 -0.01 -0.02 -0.04 0.88 0.75 2qikA1 GLU 253 H -0.08 0.59 -0.15 -0.55 8.60 8.42 2qikA1 GLU 253 HA -0.01 0.00 0.35 -0.75 4.29 3.87 2qikA1 GLU 253 HB2 -0.04 0.08 0.16 -0.04 2.09 2.24 2qikA1 GLU 253 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.88 2qikA1 GLU 253 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 2qikA1 GLU 253 HG3 -0.06 0.21 0.04 -0.04 2.34 2.49 2qikA1 ARG 254 H -0.05 0.56 -0.13 -0.55 8.46 8.30 2qikA1 ARG 254 HA -0.03 0.00 0.42 -0.75 4.34 3.98 2qikA1 ARG 254 HB2 -0.04 0.12 0.24 -0.04 1.90 2.18 2qikA1 ARG 254 HB3 -0.03 -0.08 0.03 -0.04 1.80 1.68 2qikA1 ARG 254 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 2qikA1 ARG 254 HG3 -0.03 0.15 0.07 -0.04 1.67 1.81 2qikA1 ARG 254 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.15 2qikA1 ARG 254 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 2qikA1 GLY 255 H -0.02 0.57 -0.10 -0.55 8.43 8.34 2qikA1 GLY 255 HA2 0.05 -0.02 0.41 -0.51 4.01 3.94 2qikA1 GLY 255 HA3 0.07 0.19 0.29 -0.51 4.01 4.05 2qikA1 ALA 256 H 0.03 0.70 -0.12 -0.55 8.40 8.47 2qikA1 ALA 256 HA 0.12 -0.05 0.35 -0.75 4.34 4.00 2qikA1 ALA 256 HB3 0.09 0.00 0.06 -0.04 1.41 1.53 2qikA1 GLU 257 H 0.01 0.62 -0.13 -0.55 8.60 8.55 2qikA1 GLU 257 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 2qikA1 GLU 257 HB2 -0.02 0.12 0.18 -0.04 2.09 2.33 2qikA1 GLU 257 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 2qikA1 GLU 257 HG2 -0.01 -0.09 0.02 -0.04 2.34 2.23 2qikA1 GLU 257 HG3 -0.00 0.05 0.09 -0.04 2.34 2.43 2qikA1 LEU 258 H -0.06 0.39 -0.32 -0.55 8.37 7.84 2qikA1 LEU 258 HA -0.14 0.02 0.44 -0.75 4.35 3.91 2qikA1 LEU 258 HB2 -0.20 -0.01 0.11 -0.04 1.64 1.50 2qikA1 LEU 258 HB3 -0.41 0.11 0.14 -0.04 1.64 1.44 2qikA1 LEU 258 HG -1.08 -0.01 -0.14 -0.04 1.64 0.37 2qikA1 LEU 258 HD13 -0.20 -0.01 0.04 -0.04 0.93 0.72 2qikA1 LEU 258 HD23 -0.32 -0.02 -0.02 -0.04 0.89 0.49 2qikA1 TYR 259 H 0.07 0.37 -0.13 -0.55 8.29 8.05 2qikA1 TYR 259 HA -0.01 0.18 0.88 -0.75 4.56 4.85 2qikA1 TYR 259 HB2 -0.04 0.11 -0.04 -0.04 3.06 3.04 2qikA1 TYR 259 HB3 -0.06 -0.17 -0.13 -0.04 2.98 2.57 2qikA1 TYR 259 HD2 -0.04 0.04 -0.05 -0.04 7.15 7.05 2qikA1 TYR 259 HE2 0.02 0.02 -0.07 -0.04 6.85 6.78 2qikA1 LEU 260 H 0.12 0.66 0.12 -0.55 8.37 8.72 2qikA1 LEU 260 HA 0.07 0.04 0.58 -0.75 4.35 4.28 2qikA1 LEU 260 HB2 0.20 0.11 0.04 -0.04 1.64 1.94 2qikA1 LEU 260 HB3 0.18 -0.17 0.10 -0.04 1.64 1.70 2qikA1 LEU 260 HG 0.13 0.06 -0.03 -0.04 1.64 1.76 2qikA1 LEU 260 HD13 0.20 -0.01 -0.11 -0.04 0.93 0.97 2qikA1 LEU 260 HD23 -0.02 -0.04 -0.31 -0.04 0.89 0.47 2qikA1 SER 261 H 0.09 0.03 0.15 -0.55 8.46 8.17 2qikA1 SER 261 HA 0.06 0.23 0.50 -0.75 4.49 4.53 2qikA1 SER 261 HB2 0.07 0.03 0.13 -0.04 3.95 4.14 2qikA1 SER 261 HB3 0.06 0.08 0.14 -0.04 3.93 4.17 2qikA1 PRO 262 HA 0.05 0.13 0.48 -0.51 4.44 4.58 2qikA1 PRO 262 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 2qikA1 PRO 262 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2qikA1 PRO 262 HG2 0.03 0.03 0.11 -0.04 2.03 2.15 2qikA1 PRO 262 HG3 0.03 0.14 0.11 -0.04 2.03 2.27 2qikA1 PRO 262 HD2 0.04 0.01 0.24 -0.04 3.68 3.94 2qikA1 PRO 262 HD3 0.04 0.30 0.24 -0.04 3.65 4.19 2qikA1 GLU 263 H 0.07 0.12 -0.19 -0.55 8.60 8.05 2qikA1 GLU 263 HA 0.03 0.11 0.24 -0.75 4.29 3.92 2qikA1 GLU 263 HB2 0.05 0.03 0.07 -0.04 2.09 2.20 2qikA1 GLU 263 HB3 0.08 -0.04 0.05 -0.04 1.99 2.04 2qikA1 GLU 263 HG2 0.05 0.02 -0.03 -0.04 2.34 2.34 2qikA1 GLU 263 HG3 0.06 0.00 -0.16 -0.04 2.34 2.20 2qikA1 PHE 264 H 0.20 0.05 -0.27 -0.55 8.34 7.77 2qikA1 PHE 264 HA 0.03 0.09 0.40 -0.75 4.62 4.39 2qikA1 PHE 264 HB2 0.03 -0.04 0.07 -0.04 3.15 3.17 2qikA1 PHE 264 HB3 0.03 0.05 0.11 -0.04 3.06 3.21 2qikA1 PHE 264 HD2 0.04 0.03 -0.08 -0.04 7.28 7.23 2qikA1 PHE 264 HE2 0.05 0.12 0.09 -0.04 7.38 7.59 2qikA1 PHE 264 HZ 0.06 0.06 0.16 -0.04 7.32 7.56 2qikA1 THR 265 H 0.13 0.60 -0.17 -0.55 8.28 8.29 2qikA1 THR 265 HA -0.06 0.01 0.32 -0.75 4.39 3.90 2qikA1 THR 265 HB 0.04 0.07 0.06 -0.04 4.32 4.45 2qikA1 THR 265 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.04 2qikA1 GLU 266 H -0.02 0.52 -0.24 -0.55 8.60 8.31 2qikA1 GLU 266 HA -0.04 0.03 0.36 -0.75 4.29 3.89 2qikA1 GLU 266 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 2qikA1 GLU 266 HB3 -0.01 0.09 0.14 -0.04 1.99 2.16 2qikA1 GLU 266 HG2 -0.02 0.01 -0.37 -0.04 2.34 1.92 2qikA1 GLU 266 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.28 2qikA1 LYS 267 H -0.11 0.48 -0.08 -0.55 8.42 8.15 2qikA1 LYS 267 HA -0.06 0.02 0.58 -0.75 4.32 4.10 2qikA1 LYS 267 HB2 -0.22 0.11 0.24 -0.04 1.87 1.95 2qikA1 LYS 267 HB3 -0.15 -0.03 -0.01 -0.04 1.79 1.56 2qikA1 LYS 267 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.44 2qikA1 LYS 267 HG3 -0.02 0.08 0.08 -0.04 1.46 1.55 2qikA1 LYS 267 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 2qikA1 LYS 267 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 2qikA1 LYS 267 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2qikA1 LYS 267 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 2qikA1 LEU 268 H -0.38 0.58 -0.10 -0.55 8.37 7.92 2qikA1 LEU 268 HA -0.09 0.02 0.48 -0.75 4.35 4.00 2qikA1 LEU 268 HB2 -0.67 -0.04 0.11 -0.04 1.64 1.00 2qikA1 LEU 268 HB3 -0.22 0.06 0.14 -0.04 1.64 1.58 2qikA1 LEU 268 HG 0.06 0.03 -0.19 -0.04 1.64 1.49 2qikA1 LEU 268 HD13 0.27 -0.02 0.05 -0.04 0.93 1.18 2qikA1 LEU 268 HD23 0.17 -0.02 -0.01 -0.04 0.89 0.99 2qikA1 LYS 269 H -0.08 0.58 -0.03 -0.55 8.42 8.33 2qikA1 LYS 269 HA -0.05 0.00 0.46 -0.75 4.32 3.98 2qikA1 LYS 269 HB2 -0.04 0.07 0.16 -0.04 1.87 2.02 2qikA1 LYS 269 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.66 2qikA1 LYS 269 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.37 2qikA1 LYS 269 HG3 -0.04 0.06 0.07 -0.04 1.46 1.51 2qikA1 LYS 269 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 2qikA1 LYS 269 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2qikA1 LYS 269 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2qikA1 LYS 269 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2qikA1 ARG 270 H -0.03 0.51 -0.16 -0.55 8.46 8.22 2qikA1 ARG 270 HA -0.03 0.00 0.35 -0.75 4.34 3.91 2qikA1 ARG 270 HB2 -0.01 0.08 0.18 -0.04 1.90 2.12 2qikA1 ARG 270 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.68 2qikA1 ARG 270 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.58 2qikA1 ARG 270 HG3 -0.02 0.13 0.05 -0.04 1.67 1.79 2qikA1 ARG 270 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.05 2qikA1 ARG 270 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2qikA1 HIS 271 H 0.07 0.47 -0.26 -0.55 8.41 8.15 2qikA1 HIS 271 HA -0.02 -0.03 0.30 -0.75 4.63 4.13 2qikA1 HIS 271 HB2 -0.00 -0.01 0.13 -0.04 3.26 3.34 2qikA1 HIS 271 HB3 0.01 0.15 0.21 -0.04 3.20 3.53 2qikA1 HIS 271 HD2 0.31 0.00 0.05 -0.04 6.97 7.29 2qikA1 HIS 271 HE1 0.07 -0.04 0.03 -0.04 7.75 7.76 2qikA1 ASN 273 HA -0.09 -0.12 0.33 -0.75 4.76 4.12 2qikA1 ASN 273 HB2 -0.05 0.08 0.06 -0.04 2.88 2.92 2qikA1 ASN 273 HB3 -0.05 -0.10 0.06 -0.04 2.79 2.66 2qikA1 ASN 273 HD21 -0.04 -0.11 -0.00 -0.04 7.03 6.83 2qikA1 ASN 273 HD22 -0.04 -0.03 -0.09 -0.04 7.74 7.54 2qikA1 SER 274 H -0.13 0.49 -1.35 -0.55 8.46 6.93 2qikA1 SER 274 HA -0.06 -0.01 0.59 -0.75 4.49 4.26 2qikA1 SER 274 HB2 -0.04 0.13 0.04 -0.04 3.95 4.04 2qikA1 SER 274 HB3 -0.10 0.05 0.07 -0.04 3.93 3.91 2qikA1 LEU 275 H -0.18 0.18 0.14 -0.55 8.37 7.97 2qikA1 LEU 275 HA -0.10 0.08 0.46 -0.75 4.35 4.04 2qikA1 LEU 275 HB2 -0.18 -0.07 -0.08 -0.04 1.64 1.28 2qikA1 LEU 275 HB3 -0.09 -0.02 -0.27 -0.04 1.64 1.21 2qikA1 LEU 275 HG -0.46 0.37 0.07 -0.04 1.64 1.57 2qikA1 LEU 275 HD13 -0.20 -0.02 -0.19 -0.04 0.93 0.48 2qikA1 LEU 275 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.59 2qikA1 PRO 276 HA -0.03 0.05 0.50 -0.51 4.44 4.46 2qikA1 PRO 276 HB2 -0.01 0.13 0.00 -0.04 2.28 2.36 2qikA1 PRO 276 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.09 2qikA1 PRO 276 HG2 -0.01 0.07 0.11 -0.04 2.03 2.16 2qikA1 PRO 276 HG3 -0.01 -0.00 0.11 -0.04 2.03 2.09 2qikA1 PRO 276 HD2 -0.03 0.11 0.18 -0.04 3.68 3.90 2qikA1 PRO 276 HD3 -0.03 0.15 0.24 -0.04 3.65 3.96 2qikA1 LYS 277 H -0.02 0.10 0.20 -0.55 8.42 8.15 2qikA1 LYS 277 HA -0.02 0.05 0.54 -0.75 4.32 4.14 2qikA1 LYS 277 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 2qikA1 LYS 277 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.78 2qikA1 LYS 277 HG2 -0.00 -0.06 0.10 -0.04 1.46 1.45 2qikA1 LYS 277 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 2qikA1 LYS 277 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2qikA1 LYS 277 HD3 -0.00 -0.06 -0.08 -0.04 1.68 1.50 2qikA1 LYS 277 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2qikA1 LYS 277 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2qikA1 GLY 278 H -0.00 0.17 0.09 -0.55 8.43 8.14 2qikA1 GLY 278 HA2 0.00 0.15 0.47 -0.51 4.01 4.13 2qikA1 GLY 278 HA3 0.00 0.07 0.16 -0.51 4.01 3.74