============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TRP 10 1.040 13.556 3.326 91.128 -99.200 -91.000 TRP6 10 1.020 15.369 1.887 91.650 -99.200 -91.000 TRP 13 1.040 10.637 7.911 86.575 -99.200 -91.000 TRP6 13 1.020 10.522 10.229 86.107 -99.200 -91.000 HIS 32 0.900 28.191 10.394 77.759 -99.200 -91.000 PHE 37 1.000 23.260 -2.189 75.689 -99.200 -91.000 TRP 47 1.040 41.205 4.631 74.897 -99.200 -91.000 TRP6 47 1.020 41.878 6.889 75.197 -99.200 -91.000 TYR 53 0.840 23.793 -3.923 84.782 -99.200 -91.000 PHE 55 1.000 19.606 0.719 73.878 -99.200 -91.000 TYR 57 0.840 20.106 -2.439 85.132 -99.200 -91.000 HIS 61 0.900 17.564 -0.909 87.280 -99.200 -91.000 PHE 66 1.000 16.777 5.382 77.527 -99.200 -91.000 HIS 81 0.900 30.222 3.599 64.175 -99.200 -91.000 HIS 82 0.900 31.519 6.874 72.877 -99.200 -91.000 TYR 86 0.840 28.138 -2.266 64.559 -99.200 -91.000 TYR 88 0.840 30.093 -5.561 67.529 -99.200 -91.000 HIS 92 0.900 13.553 -2.299 63.703 -99.200 -91.000 PHE 94 1.000 16.370 3.993 72.318 -99.200 -91.000 PHE 101 1.000 9.828 1.644 80.283 -99.200 -91.000 TYR 118 0.840 33.586 7.159 61.607 -99.200 -91.000 PHE 128 1.000 21.999 10.571 61.424 -99.200 -91.000 PHE 132 1.000 14.949 9.661 63.094 -99.200 -91.000 TYR 136 0.840 15.541 3.681 61.272 -99.200 -91.000 PHE 137 1.000 10.204 12.275 63.573 -99.200 -91.000 PHE 142 1.000 10.504 7.689 66.411 -99.200 -91.000 TYR 164 0.840 17.954 14.521 62.869 -99.200 -91.000 TYR 173 0.840 11.861 18.982 73.835 -99.200 -91.000 PHE 176 1.000 19.560 22.386 71.744 -99.200 -91.000 TYR 177 0.840 26.696 27.442 68.562 -99.200 -91.000 TRP 178 1.040 25.559 20.190 72.398 -99.200 -91.000 TRP6 178 1.020 23.594 19.096 73.186 -99.200 -91.000 PHE 184 1.000 25.040 24.347 74.522 -99.200 -91.000 TYR 200 0.840 33.531 16.666 74.956 -99.200 -91.000 TYR 204 0.840 36.210 14.215 90.695 -99.200 -91.000 HIS 227 0.900 16.219 28.332 80.810 -99.200 -91.000 TYR 229 0.840 17.729 25.567 83.793 -99.200 -91.000 PHE 232 1.000 24.882 15.591 78.084 -99.200 -91.000 TRP 242 1.040 44.137 3.809 89.213 -99.200 -91.000 TRP6 242 1.020 45.527 2.386 87.910 -99.200 -91.000 TYR 246 0.840 33.166 0.894 86.657 -99.200 -91.000 TYR 247 0.840 39.269 6.901 89.299 -99.200 -91.000 TYR 248 0.840 37.546 10.953 85.325 -99.200 -91.000 TYR 251 0.840 36.238 7.960 93.583 -99.200 -91.000 TRP 270 1.040 14.911 17.206 81.074 -99.200 -91.000 TRP6 270 1.020 14.384 17.163 78.765 -99.200 -91.000 TYR 275 0.840 30.215 2.505 83.170 -99.200 -91.000 TRP 280 1.040 28.022 4.153 90.978 -99.200 -91.000 TRP6 280 1.020 29.795 3.043 89.887 -99.200 -91.000 TYR 285 0.840 19.305 4.783 89.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t6mB1 ALA 5 HA 0.01 -0.13 0.18 -0.75 4.34 3.64 1t6mB1 ALA 5 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 1t6mB1 SER 6 H 0.01 0.11 -0.00 -0.55 8.46 8.04 1t6mB1 SER 6 HA 0.03 0.15 0.82 -0.75 4.49 4.74 1t6mB1 SER 6 HB2 0.02 0.07 -0.10 -0.04 3.95 3.90 1t6mB1 SER 6 HB3 0.02 -0.10 0.18 -0.04 3.93 3.99 1t6mB1 SER 7 H 0.04 0.34 0.12 -0.55 8.46 8.41 1t6mB1 SER 7 HA 0.03 0.17 0.64 -0.75 4.49 4.58 1t6mB1 SER 7 HB2 0.02 0.13 -0.07 -0.04 3.95 3.99 1t6mB1 SER 7 HB3 0.02 -0.01 -0.05 -0.04 3.93 3.85 1t6mB1 VAL 8 H 0.03 0.18 0.17 -0.55 8.24 8.07 1t6mB1 VAL 8 HA 0.05 0.19 0.39 -0.75 4.13 4.01 1t6mB1 VAL 8 HB 0.02 -0.05 0.14 -0.04 2.12 2.19 1t6mB1 VAL 8 HG13 0.03 0.02 -0.04 -0.04 0.97 0.94 1t6mB1 VAL 8 HG23 0.03 0.03 0.09 -0.04 0.95 1.06 1t6mB1 ASN 9 H 0.02 0.07 -0.11 -0.55 8.53 7.97 1t6mB1 ASN 9 HA 0.02 0.14 0.47 -0.75 4.76 4.64 1t6mB1 ASN 9 HB2 0.01 -0.01 0.00 -0.04 2.88 2.84 1t6mB1 ASN 9 HB3 0.00 0.03 0.03 -0.04 2.79 2.81 1t6mB1 ASN 9 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1t6mB1 ASN 9 HD22 -0.01 0.01 0.00 -0.04 7.74 7.71 1t6mB1 GLU 10 H 0.04 0.29 -0.51 -0.55 8.60 7.88 1t6mB1 GLU 10 HA 0.04 0.03 0.46 -0.75 4.29 4.07 1t6mB1 GLU 10 HB2 0.06 0.26 0.11 -0.04 2.09 2.48 1t6mB1 GLU 10 HB3 0.07 0.09 0.04 -0.04 1.99 2.15 1t6mB1 GLU 10 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1t6mB1 GLU 10 HG3 0.03 -0.17 -0.09 -0.04 2.34 2.06 1t6mB1 LEU 11 H 0.10 0.33 -0.28 -0.55 8.37 7.98 1t6mB1 LEU 11 HA 0.28 0.16 0.49 -0.75 4.35 4.53 1t6mB1 LEU 11 HB2 0.09 0.09 0.05 -0.04 1.64 1.83 1t6mB1 LEU 11 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.66 1t6mB1 LEU 11 HG 0.12 -0.07 0.02 -0.04 1.64 1.68 1t6mB1 LEU 11 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 1t6mB1 LEU 11 HD23 0.28 0.06 0.00 -0.04 0.89 1.19 1t6mB1 GLU 12 H 0.08 0.25 -0.73 -0.55 8.60 7.65 1t6mB1 GLU 12 HA 0.10 0.10 0.42 -0.75 4.29 4.14 1t6mB1 GLU 12 HB2 -0.02 0.29 0.12 -0.04 2.09 2.43 1t6mB1 GLU 12 HB3 -0.10 -0.10 0.06 -0.04 1.99 1.82 1t6mB1 GLU 12 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 1t6mB1 GLU 12 HG3 -0.00 -0.08 0.04 -0.04 2.34 2.26 1t6mB1 ASN 13 H 0.07 0.31 -0.29 -0.55 8.53 8.08 1t6mB1 ASN 13 HA -0.08 0.03 0.70 -0.75 4.76 4.66 1t6mB1 ASN 13 HB2 0.01 0.00 0.08 -0.04 2.88 2.93 1t6mB1 ASN 13 HB3 0.08 0.15 0.11 -0.04 2.79 3.09 1t6mB1 ASN 13 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 1t6mB1 ASN 13 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.73 1t6mB1 TRP 14 H -0.02 0.24 0.08 -0.55 7.97 7.72 1t6mB1 TRP 14 HA 0.26 0.15 0.16 -0.75 4.62 4.44 1t6mB1 TRP 14 HB2 -0.02 0.06 0.07 -0.04 3.23 3.29 1t6mB1 TRP 14 HB3 0.08 -0.05 -0.31 -0.04 3.23 2.90 1t6mB1 TRP 14 HD1 0.05 0.13 -0.14 -0.04 7.22 7.22 1t6mB1 TRP 14 HE1 -0.01 -0.02 0.02 -0.04 10.20 10.15 1t6mB1 TRP 14 HE3 -0.30 0.11 0.08 -0.04 7.59 7.45 1t6mB1 TRP 14 HZ2 0.01 -0.03 0.03 -0.04 7.44 7.40 1t6mB1 TRP 14 HZ3 0.12 -0.07 0.00 -0.04 7.13 7.14 1t6mB1 TRP 14 HH2 0.12 -0.04 0.02 -0.04 7.19 7.25 1t6mB1 SER 15 H 0.22 0.01 -0.30 -0.55 8.46 7.84 1t6mB1 SER 15 HA 0.40 0.27 0.72 -0.75 4.49 5.13 1t6mB1 SER 15 HB2 0.24 0.01 0.11 -0.04 3.95 4.27 1t6mB1 SER 15 HB3 0.18 -0.01 0.10 -0.04 3.93 4.16 1t6mB1 LYS 16 H 0.21 0.48 -0.32 -0.55 8.42 8.24 1t6mB1 LYS 16 HA -0.03 0.15 0.74 -0.75 4.32 4.42 1t6mB1 LYS 16 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 1t6mB1 LYS 16 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.93 1t6mB1 LYS 16 HG2 -0.08 0.03 0.00 -0.04 1.46 1.37 1t6mB1 LYS 16 HG3 -0.02 -0.07 -0.41 -0.04 1.46 0.91 1t6mB1 LYS 16 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1t6mB1 LYS 16 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 1t6mB1 LYS 16 HE2 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1t6mB1 LYS 16 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 1t6mB1 TRP 17 H 0.24 0.19 -0.07 -0.55 7.97 7.77 1t6mB1 TRP 17 HA 0.08 0.19 0.25 -0.75 4.62 4.40 1t6mB1 TRP 17 HB2 0.12 -0.01 0.12 -0.04 3.23 3.41 1t6mB1 TRP 17 HB3 0.19 0.07 -0.03 -0.04 3.23 3.42 1t6mB1 TRP 17 HD1 0.15 0.22 0.12 -0.04 7.22 7.67 1t6mB1 TRP 17 HE1 0.02 0.39 0.14 -0.04 10.20 10.72 1t6mB1 TRP 17 HE3 0.06 -0.02 -0.25 -0.04 7.59 7.35 1t6mB1 TRP 17 HZ2 -0.04 -0.07 0.09 -0.04 7.44 7.37 1t6mB1 TRP 17 HZ3 0.04 -0.03 -0.02 -0.04 7.13 7.08 1t6mB1 TRP 17 HH2 -0.02 -0.04 -0.08 -0.04 7.19 7.00 1t6mB1 MET 18 H -0.50 0.04 -0.33 -0.55 8.47 7.13 1t6mB1 MET 18 HA -0.14 0.13 0.59 -0.75 4.52 4.34 1t6mB1 MET 18 HB2 -0.40 0.02 -0.11 -0.04 2.15 1.63 1t6mB1 MET 18 HB3 -0.29 0.05 0.05 -0.04 2.03 1.79 1t6mB1 MET 18 HG2 -1.29 0.04 -0.03 -0.04 2.63 1.30 1t6mB1 MET 18 HG3 -2.13 -0.05 -0.05 -0.04 2.56 0.29 1t6mB1 MET 18 HE3 -0.26 -0.00 -0.05 -0.04 2.10 1.75 1t6mB1 GLN 19 H -0.05 0.30 -0.28 -0.55 8.47 7.89 1t6mB1 GLN 19 HA -0.04 0.03 0.42 -0.75 4.36 4.01 1t6mB1 GLN 19 HB2 -0.03 -0.11 0.13 -0.04 2.15 2.10 1t6mB1 GLN 19 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 1t6mB1 GLN 19 HG2 0.00 0.12 -0.05 -0.04 2.40 2.42 1t6mB1 GLN 19 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1t6mB1 GLN 19 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.85 1t6mB1 GLN 19 HE22 -0.03 0.03 0.02 -0.04 7.69 7.67 1t6mB1 PRO 20 HA 0.03 0.20 0.54 -0.51 4.44 4.70 1t6mB1 PRO 20 HB2 0.06 -0.06 0.03 -0.04 2.28 2.27 1t6mB1 PRO 20 HB3 0.05 -0.16 0.17 -0.04 2.02 2.04 1t6mB1 PRO 20 HG2 0.13 0.10 -0.16 -0.04 2.03 2.06 1t6mB1 PRO 20 HG3 0.10 -0.13 -0.10 -0.04 2.03 1.87 1t6mB1 PRO 20 HD2 0.11 0.29 -0.39 -0.04 3.68 3.65 1t6mB1 PRO 20 HD3 0.07 0.04 -0.02 -0.04 3.65 3.71 1t6mB1 ILE 21 H 0.05 0.34 -0.50 -0.55 8.25 7.59 1t6mB1 ILE 21 HA 0.08 0.12 0.60 -0.75 4.18 4.22 1t6mB1 ILE 21 HB 0.06 0.09 0.10 -0.04 1.89 2.10 1t6mB1 ILE 21 HG12 0.19 0.04 -0.03 -0.04 1.49 1.64 1t6mB1 ILE 21 HG13 0.26 -0.05 0.01 -0.04 1.21 1.40 1t6mB1 ILE 21 HG23 0.10 -0.00 -0.09 -0.04 0.93 0.90 1t6mB1 ILE 21 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.87 1t6mB1 PRO 22 HA 0.03 0.03 0.41 -0.51 4.44 4.40 1t6mB1 PRO 22 HB2 0.05 -0.12 0.08 -0.04 2.28 2.25 1t6mB1 PRO 22 HB3 0.03 -0.06 0.11 -0.04 2.02 2.06 1t6mB1 PRO 22 HG2 0.04 0.09 0.19 -0.04 2.03 2.31 1t6mB1 PRO 22 HG3 0.04 0.07 0.16 -0.04 2.03 2.26 1t6mB1 PRO 22 HD2 0.07 0.01 0.21 -0.04 3.68 3.92 1t6mB1 PRO 22 HD3 0.06 0.28 0.29 -0.04 3.65 4.24 1t6mB1 ASP 23 H 0.02 0.15 0.19 -0.55 8.40 8.22 1t6mB1 ASP 23 HA 0.02 0.17 0.26 -0.75 4.63 4.33 1t6mB1 ASP 23 HB2 0.02 -0.03 0.14 -0.04 2.71 2.79 1t6mB1 ASP 23 HB3 0.02 -0.10 0.10 -0.04 2.70 2.67 1t6mB1 ASN 24 H 0.03 0.08 -0.37 -0.55 8.53 7.73 1t6mB1 ASN 24 HA 0.04 0.04 0.40 -0.75 4.76 4.49 1t6mB1 ASN 24 HB2 0.04 0.02 0.05 -0.04 2.88 2.94 1t6mB1 ASN 24 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 1t6mB1 ASN 24 HD21 0.03 0.07 0.02 -0.04 7.03 7.10 1t6mB1 ASN 24 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 1t6mB1 ILE 25 H 0.06 0.43 -0.24 -0.55 8.25 7.95 1t6mB1 ILE 25 HA 0.07 0.16 0.85 -0.75 4.18 4.51 1t6mB1 ILE 25 HB 0.09 0.02 0.10 -0.04 1.89 2.06 1t6mB1 ILE 25 HG12 0.10 0.03 -0.02 -0.04 1.49 1.56 1t6mB1 ILE 25 HG13 0.10 -0.11 -0.13 -0.04 1.21 1.04 1t6mB1 ILE 25 HG23 0.06 0.01 0.02 -0.04 0.93 0.98 1t6mB1 ILE 25 HD13 0.14 0.06 -0.12 -0.04 0.88 0.91 1t6mB1 PRO 26 HA 0.14 0.12 0.57 -0.51 4.44 4.76 1t6mB1 PRO 26 HB2 0.13 -0.04 0.11 -0.04 2.28 2.44 1t6mB1 PRO 26 HB3 0.13 0.02 0.04 -0.04 2.02 2.17 1t6mB1 PRO 26 HG2 0.08 0.04 0.10 -0.04 2.03 2.21 1t6mB1 PRO 26 HG3 0.08 0.04 0.09 -0.04 2.03 2.20 1t6mB1 PRO 26 HD2 0.09 0.08 0.26 -0.04 3.68 4.07 1t6mB1 PRO 26 HD3 0.07 0.27 0.34 -0.04 3.65 4.29 1t6mB1 LEU 27 H 0.23 0.50 0.27 -0.55 8.37 8.82 1t6mB1 LEU 27 HA 0.26 0.09 0.45 -0.75 4.35 4.39 1t6mB1 LEU 27 HB2 0.54 -0.04 -0.01 -0.04 1.64 2.09 1t6mB1 LEU 27 HB3 0.47 -0.01 -0.12 -0.04 1.64 1.94 1t6mB1 LEU 27 HG 0.19 0.03 -0.30 -0.04 1.64 1.52 1t6mB1 LEU 27 HD13 0.22 -0.02 -0.17 -0.04 0.93 0.92 1t6mB1 LEU 27 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 1t6mB1 ALA 28 H 0.34 0.08 -0.27 -0.55 8.40 8.00 1t6mB1 ALA 28 HA -0.02 -0.05 0.29 -0.75 4.34 3.82 1t6mB1 ALA 28 HB3 0.01 0.03 -0.19 -0.04 1.41 1.22 1t6mB1 ARG 29 H 0.20 0.26 -0.44 -0.55 8.46 7.93 1t6mB1 ARG 29 HA 0.13 0.10 0.39 -0.75 4.34 4.21 1t6mB1 ARG 29 HB2 0.10 -0.08 0.04 -0.04 1.90 1.92 1t6mB1 ARG 29 HB3 0.13 0.09 0.07 -0.04 1.80 2.06 1t6mB1 ARG 29 HG2 0.09 -0.08 -0.02 -0.04 1.67 1.61 1t6mB1 ARG 29 HG3 0.11 0.00 -0.27 -0.04 1.67 1.48 1t6mB1 ARG 29 HD2 0.08 0.01 0.06 -0.04 3.22 3.32 1t6mB1 ARG 29 HD3 0.06 0.02 0.03 -0.04 3.22 3.29 1t6mB1 ILE 30 H 0.29 0.19 -0.20 -0.55 8.25 7.99 1t6mB1 ILE 30 HA 0.22 -0.00 0.38 -0.75 4.18 4.02 1t6mB1 ILE 30 HB 0.29 0.04 0.01 -0.04 1.89 2.19 1t6mB1 ILE 30 HG12 0.19 0.00 -0.02 -0.04 1.49 1.62 1t6mB1 ILE 30 HG13 0.21 0.07 -0.01 -0.04 1.21 1.44 1t6mB1 ILE 30 HG23 0.40 0.01 -0.12 -0.04 0.93 1.18 1t6mB1 ILE 30 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.88 1t6mB1 SER 31 H 0.16 0.14 0.14 -0.55 8.46 8.36 1t6mB1 SER 31 HA 0.23 0.19 0.82 -0.75 4.49 4.99 1t6mB1 SER 31 HB2 0.00 0.13 0.08 -0.04 3.95 4.13 1t6mB1 SER 31 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 1t6mB1 ILE 32 H 0.16 0.40 0.15 -0.55 8.25 8.41 1t6mB1 ILE 32 HA 0.08 0.28 0.82 -0.75 4.18 4.60 1t6mB1 ILE 32 HB -0.56 -0.13 -0.02 -0.04 1.89 1.14 1t6mB1 ILE 32 HG12 0.31 0.06 -0.30 -0.04 1.49 1.51 1t6mB1 ILE 32 HG13 0.11 0.04 -0.71 -0.04 1.21 0.60 1t6mB1 ILE 32 HG23 0.04 0.03 -0.10 -0.04 0.93 0.86 1t6mB1 ILE 32 HD13 -0.65 -0.01 -0.15 -0.04 0.88 0.04 1t6mB1 PRO 33 HA -0.05 0.16 0.79 -0.51 4.44 4.83 1t6mB1 PRO 33 HB2 -0.06 -0.05 -0.08 -0.04 2.28 2.04 1t6mB1 PRO 33 HB3 -0.02 -0.09 0.12 -0.04 2.02 1.99 1t6mB1 PRO 33 HG2 -0.23 0.15 0.04 -0.04 2.03 1.95 1t6mB1 PRO 33 HG3 -0.22 0.05 0.13 -0.04 2.03 1.95 1t6mB1 PRO 33 HD2 0.13 0.20 0.31 -0.04 3.68 4.27 1t6mB1 PRO 33 HD3 -0.40 0.27 0.20 -0.04 3.65 3.69 1t6mB1 GLY 34 H -0.07 0.67 0.44 -0.55 8.43 8.93 1t6mB1 GLY 34 HA2 -0.26 0.16 1.02 -0.51 4.01 4.42 1t6mB1 GLY 34 HA3 -0.14 -0.04 0.19 -0.51 4.01 3.51 1t6mB1 THR 35 H -0.34 0.59 0.32 -0.55 8.28 8.31 1t6mB1 THR 35 HA -0.00 0.34 1.15 -0.75 4.39 5.12 1t6mB1 THR 35 HB 0.05 0.04 0.04 -0.04 4.32 4.41 1t6mB1 THR 35 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 1t6mB1 HIS 36 H 0.16 0.57 0.01 -0.55 8.41 8.61 1t6mB1 HIS 36 HA 0.13 0.05 0.60 -0.75 4.63 4.65 1t6mB1 HIS 36 HB2 0.22 0.03 -0.20 -0.04 3.26 3.27 1t6mB1 HIS 36 HB3 0.12 0.01 -0.21 -0.04 3.20 3.07 1t6mB1 HIS 36 HD2 0.31 0.02 -0.04 -0.04 6.97 7.21 1t6mB1 HIS 36 HE1 0.13 0.02 -0.17 -0.04 7.75 7.69 1t6mB1 ASP 37 H -0.28 0.13 0.11 -0.55 8.40 7.81 1t6mB1 ASP 37 HA -0.26 0.11 0.38 -0.75 4.63 4.11 1t6mB1 ASP 37 HB2 -0.55 0.05 -0.05 -0.04 2.71 2.12 1t6mB1 ASP 37 HB3 -0.53 -0.03 0.20 -0.04 2.70 2.30 1t6mB1 SER 38 H 0.03 0.33 -0.03 -0.55 8.46 8.24 1t6mB1 SER 38 HA 0.14 0.12 0.03 -0.75 4.49 4.03 1t6mB1 SER 38 HB2 0.34 -0.00 -0.07 -0.04 3.95 4.17 1t6mB1 SER 38 HB3 0.67 0.02 -0.03 -0.04 3.93 4.55 1t6mB1 GLY 39 H 0.06 0.13 -0.34 -0.55 8.43 7.73 1t6mB1 GLY 39 HA2 -0.09 0.10 0.47 -0.51 4.01 3.98 1t6mB1 GLY 39 HA3 0.07 -0.01 0.26 -0.51 4.01 3.82 1t6mB1 THR 40 H -0.09 0.47 -0.25 -0.55 8.28 7.85 1t6mB1 THR 40 HA -0.22 0.10 0.65 -0.75 4.39 4.17 1t6mB1 THR 40 HB -0.06 0.03 0.32 -0.04 4.32 4.57 1t6mB1 THR 40 HG23 -0.18 0.06 0.07 -0.04 1.22 1.12 1t6mB1 PHE 41 H -0.48 0.14 -0.43 -0.55 8.34 7.01 1t6mB1 PHE 41 HA -0.12 0.39 0.24 -0.75 4.62 4.37 1t6mB1 PHE 41 HB2 -0.16 0.03 -0.44 -0.04 3.15 2.53 1t6mB1 PHE 41 HB3 -0.16 0.02 -0.35 -0.04 3.06 2.53 1t6mB1 PHE 41 HD2 -0.21 0.19 -0.17 -0.04 7.28 7.04 1t6mB1 PHE 41 HE2 -0.92 0.03 -0.05 -0.04 7.38 6.40 1t6mB1 PHE 41 HZ -0.60 -0.02 -0.01 -0.04 7.32 6.64 1t6mB1 LYS 42 H -0.48 0.02 -0.41 -0.55 8.42 6.99 1t6mB1 LYS 42 HA -0.06 0.23 0.67 -0.75 4.32 4.41 1t6mB1 LYS 42 HB2 -0.31 -0.15 0.04 -0.04 1.87 1.40 1t6mB1 LYS 42 HB3 -0.13 0.03 0.00 -0.04 1.79 1.65 1t6mB1 LYS 42 HG2 -0.02 0.08 -0.02 -0.04 1.46 1.46 1t6mB1 LYS 42 HG3 -0.28 -0.08 -0.13 -0.04 1.46 0.93 1t6mB1 LYS 42 HD2 -0.09 -0.09 -0.01 -0.04 1.69 1.46 1t6mB1 LYS 42 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 1t6mB1 LYS 42 HE2 0.01 -0.10 -0.06 -0.04 2.99 2.79 1t6mB1 LYS 42 HE3 0.04 0.15 0.01 -0.04 2.99 3.14 1t6mB1 LEU 43 H -0.12 0.18 -0.15 -0.55 8.37 7.74 1t6mB1 LEU 43 HA -0.02 -0.06 0.34 -0.75 4.35 3.86 1t6mB1 LEU 43 HB2 -0.02 0.13 0.04 -0.04 1.64 1.75 1t6mB1 LEU 43 HB3 0.01 -0.09 -0.16 -0.04 1.64 1.36 1t6mB1 LEU 43 HG -0.08 -0.03 0.06 -0.04 1.64 1.55 1t6mB1 LEU 43 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 1t6mB1 LEU 43 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1t6mB1 GLN 44 H -0.02 -0.08 0.17 -0.55 8.47 7.99 1t6mB1 GLN 44 HA -0.04 0.29 0.89 -0.75 4.36 4.74 1t6mB1 GLN 44 HB2 -0.07 -0.09 0.11 -0.04 2.15 2.07 1t6mB1 GLN 44 HB3 -0.05 -0.02 -0.04 -0.04 2.02 1.87 1t6mB1 GLN 44 HG2 -0.09 0.28 -0.09 -0.04 2.40 2.46 1t6mB1 GLN 44 HG3 -0.09 -0.05 -0.00 -0.04 2.39 2.21 1t6mB1 GLN 44 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 1t6mB1 GLN 44 HE22 -0.06 0.14 -0.07 -0.04 7.69 7.66 1t6mB1 ASN 45 H -0.01 0.01 0.16 -0.55 8.53 8.14 1t6mB1 ASN 45 HA -0.01 0.20 0.55 -0.75 4.76 4.74 1t6mB1 ASN 45 HB2 0.01 0.12 0.16 -0.04 2.88 3.13 1t6mB1 ASN 45 HB3 0.02 -0.02 0.22 -0.04 2.79 2.97 1t6mB1 ASN 45 HD21 0.05 0.07 0.01 -0.04 7.03 7.12 1t6mB1 ASN 45 HD22 0.04 0.10 0.05 -0.04 7.74 7.88 1t6mB1 PRO 46 HA -0.02 0.12 0.24 -0.51 4.44 4.27 1t6mB1 PRO 46 HB2 -0.03 0.03 0.04 -0.04 2.28 2.28 1t6mB1 PRO 46 HB3 -0.04 0.12 0.14 -0.04 2.02 2.19 1t6mB1 PRO 46 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 1t6mB1 PRO 46 HG3 -0.02 0.11 0.12 -0.04 2.03 2.19 1t6mB1 PRO 46 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 1t6mB1 PRO 46 HD3 -0.02 0.28 0.30 -0.04 3.65 4.17 1t6mB1 ILE 47 H 0.04 0.12 -0.24 -0.55 8.25 7.61 1t6mB1 ILE 47 HA 0.10 0.09 0.49 -0.75 4.18 4.12 1t6mB1 ILE 47 HB 0.09 -0.04 0.04 -0.04 1.89 1.94 1t6mB1 ILE 47 HG12 0.04 -0.06 0.06 -0.04 1.49 1.50 1t6mB1 ILE 47 HG13 0.06 0.06 0.03 -0.04 1.21 1.33 1t6mB1 ILE 47 HG23 0.20 0.02 -0.06 -0.04 0.93 1.05 1t6mB1 ILE 47 HD13 0.06 0.02 -0.01 -0.04 0.88 0.91 1t6mB1 LYS 48 H 0.08 0.06 -0.15 -0.55 8.42 7.85 1t6mB1 LYS 48 HA 0.15 0.08 0.52 -0.75 4.32 4.32 1t6mB1 LYS 48 HB2 0.05 0.02 0.14 -0.04 1.87 2.03 1t6mB1 LYS 48 HB3 0.05 0.01 -0.03 -0.04 1.79 1.79 1t6mB1 LYS 48 HG2 0.03 0.05 0.04 -0.04 1.46 1.53 1t6mB1 LYS 48 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1t6mB1 LYS 48 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 1t6mB1 LYS 48 HD3 0.04 -0.07 0.07 -0.04 1.68 1.68 1t6mB1 LYS 48 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1t6mB1 LYS 48 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 1t6mB1 GLN 49 H 0.05 0.45 -0.31 -0.55 8.47 8.11 1t6mB1 GLN 49 HA 0.07 0.02 0.37 -0.75 4.36 4.07 1t6mB1 GLN 49 HB2 -0.01 0.07 0.06 -0.04 2.15 2.24 1t6mB1 GLN 49 HB3 0.02 -0.01 -0.06 -0.04 2.02 1.92 1t6mB1 GLN 49 HG2 0.01 -0.01 -0.33 -0.04 2.40 2.03 1t6mB1 GLN 49 HG3 0.00 0.09 -0.58 -0.04 2.39 1.87 1t6mB1 GLN 49 HE21 -0.06 -0.05 0.01 -0.04 6.97 6.83 1t6mB1 GLN 49 HE22 -0.03 0.47 -0.04 -0.04 7.69 8.05 1t6mB1 VAL 50 H 0.02 0.54 -0.06 -0.55 8.24 8.19 1t6mB1 VAL 50 HA -0.02 0.01 0.36 -0.75 4.13 3.72 1t6mB1 VAL 50 HB -0.27 -0.06 0.01 -0.04 2.12 1.76 1t6mB1 VAL 50 HG13 -0.11 0.03 0.08 -0.04 0.97 0.92 1t6mB1 VAL 50 HG23 -0.22 0.03 0.02 -0.04 0.95 0.74 1t6mB1 TRP 51 H 0.23 0.22 -0.51 -0.55 7.97 7.36 1t6mB1 TRP 51 HA 0.07 0.07 0.85 -0.75 4.62 4.85 1t6mB1 TRP 51 HB2 0.01 0.09 0.10 -0.04 3.23 3.39 1t6mB1 TRP 51 HB3 -0.01 -0.00 -0.00 -0.04 3.23 3.18 1t6mB1 TRP 51 HD1 0.01 0.24 0.03 -0.04 7.22 7.46 1t6mB1 TRP 51 HE1 0.02 -0.03 0.02 -0.04 10.20 10.17 1t6mB1 TRP 51 HE3 0.04 0.00 0.06 -0.04 7.59 7.66 1t6mB1 TRP 51 HZ2 0.03 0.01 0.00 -0.04 7.44 7.44 1t6mB1 TRP 51 HZ3 0.06 0.13 -0.09 -0.04 7.13 7.19 1t6mB1 TRP 51 HH2 0.04 0.08 -0.15 -0.04 7.19 7.12 1t6mB1 GLY 52 H 0.21 0.30 0.03 -0.55 8.43 8.42 1t6mB1 GLY 52 HA2 0.25 0.15 0.89 -0.51 4.01 4.80 1t6mB1 GLY 52 HA3 0.18 -0.02 0.25 -0.51 4.01 3.91 1t6mB1 MET 53 H 0.17 0.42 0.21 -0.55 8.47 8.73 1t6mB1 MET 53 HA 0.04 0.08 0.85 -0.75 4.52 4.75 1t6mB1 MET 53 HB2 0.09 -0.08 0.15 -0.04 2.15 2.26 1t6mB1 MET 53 HB3 0.20 0.02 0.13 -0.04 2.03 2.34 1t6mB1 MET 53 HG2 0.06 -0.10 -0.11 -0.04 2.63 2.44 1t6mB1 MET 53 HG3 0.01 0.21 0.10 -0.04 2.56 2.84 1t6mB1 MET 53 HE3 -0.01 0.04 0.05 -0.04 2.10 2.15 1t6mB1 THR 54 H -0.12 0.07 0.21 -0.55 8.28 7.90 1t6mB1 THR 54 HA -0.17 0.17 0.90 -0.75 4.39 4.53 1t6mB1 THR 54 HB 0.02 -0.07 0.05 -0.04 4.32 4.28 1t6mB1 THR 54 HG23 0.08 0.00 -0.32 -0.04 1.22 0.94 1t6mB1 GLN 55 H -0.27 0.14 0.13 -0.55 8.47 7.92 1t6mB1 GLN 55 HA -0.38 0.04 0.79 -0.75 4.36 4.05 1t6mB1 GLN 55 HB2 0.03 -0.06 -0.02 -0.04 2.15 2.06 1t6mB1 GLN 55 HB3 -0.01 0.06 0.14 -0.04 2.02 2.18 1t6mB1 GLN 55 HG2 -0.08 0.01 -0.44 -0.04 2.40 1.84 1t6mB1 GLN 55 HG3 0.06 0.05 -0.06 -0.04 2.39 2.39 1t6mB1 GLN 55 HE21 0.05 0.16 0.26 -0.04 6.97 7.40 1t6mB1 GLN 55 HE22 0.01 0.43 0.03 -0.04 7.69 8.11 1t6mB1 GLU 56 H -0.05 0.14 0.18 -0.55 8.60 8.33 1t6mB1 GLU 56 HA -0.07 0.28 0.96 -0.75 4.29 4.71 1t6mB1 GLU 56 HB2 -0.31 0.05 0.12 -0.04 2.09 1.91 1t6mB1 GLU 56 HB3 0.15 -0.02 -0.12 -0.04 1.99 1.97 1t6mB1 GLU 56 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1t6mB1 GLU 56 HG3 -1.08 0.03 -0.12 -0.04 2.34 1.13 1t6mB1 TYR 57 H -0.13 0.04 0.16 -0.55 8.29 7.81 1t6mB1 TYR 57 HA -0.32 0.22 0.93 -0.75 4.56 4.64 1t6mB1 TYR 57 HB2 -0.69 0.05 0.03 -0.04 3.06 2.41 1t6mB1 TYR 57 HB3 -0.76 -0.06 0.03 -0.04 2.98 2.15 1t6mB1 TYR 57 HD2 -0.49 0.10 0.05 -0.04 7.15 6.77 1t6mB1 TYR 57 HE2 -0.22 -0.03 0.01 -0.04 6.85 6.57 1t6mB1 ASP 58 H -0.30 0.12 0.11 -0.55 8.40 7.79 1t6mB1 ASP 58 HA -2.91 0.14 0.20 -0.75 4.63 1.31 1t6mB1 ASP 58 HB2 -0.60 -0.10 0.16 -0.04 2.71 2.12 1t6mB1 ASP 58 HB3 -0.57 0.12 0.07 -0.04 2.70 2.28 1t6mB1 PHE 59 H -0.50 0.14 0.13 -0.55 8.34 7.55 1t6mB1 PHE 59 HA 0.04 0.14 0.24 -0.75 4.62 4.28 1t6mB1 PHE 59 HB2 -0.05 -0.03 0.11 -0.04 3.15 3.14 1t6mB1 PHE 59 HB3 -0.15 0.11 -0.05 -0.04 3.06 2.93 1t6mB1 PHE 59 HD2 0.24 0.05 -0.04 -0.04 7.28 7.48 1t6mB1 PHE 59 HE2 0.27 -0.06 -0.22 -0.04 7.38 7.32 1t6mB1 PHE 59 HZ 0.18 -0.05 -0.10 -0.04 7.32 7.31 1t6mB1 ARG 60 H 0.06 0.04 -0.08 -0.55 8.46 7.92 1t6mB1 ARG 60 HA -0.01 0.17 0.35 -0.75 4.34 4.09 1t6mB1 ARG 60 HB2 0.05 0.01 0.06 -0.04 1.90 1.98 1t6mB1 ARG 60 HB3 0.05 -0.07 0.01 -0.04 1.80 1.76 1t6mB1 ARG 60 HG2 0.07 0.03 -0.04 -0.04 1.67 1.69 1t6mB1 ARG 60 HG3 0.08 0.02 -0.18 -0.04 1.67 1.54 1t6mB1 ARG 60 HD2 0.08 -0.04 0.10 -0.04 3.22 3.31 1t6mB1 ARG 60 HD3 0.12 0.04 -0.01 -0.04 3.22 3.33 1t6mB1 TYR 61 H 0.12 -0.01 -0.33 -0.55 8.29 7.52 1t6mB1 TYR 61 HA 0.09 0.10 0.39 -0.75 4.56 4.39 1t6mB1 TYR 61 HB2 -0.06 -0.05 0.02 -0.04 3.06 2.93 1t6mB1 TYR 61 HB3 -0.07 0.09 -0.05 -0.04 2.98 2.91 1t6mB1 TYR 61 HD2 -0.20 0.03 -0.29 -0.04 7.15 6.64 1t6mB1 TYR 61 HE2 -0.60 0.02 -0.20 -0.04 6.85 6.03 1t6mB1 GLN 62 H 0.21 0.45 -0.19 -0.55 8.47 8.40 1t6mB1 GLN 62 HA 0.13 -0.01 0.32 -0.75 4.36 4.05 1t6mB1 GLN 62 HB2 0.45 0.11 0.11 -0.04 2.15 2.79 1t6mB1 GLN 62 HB3 0.23 -0.05 -0.00 -0.04 2.02 2.16 1t6mB1 GLN 62 HG2 0.14 -0.10 0.03 -0.04 2.40 2.44 1t6mB1 GLN 62 HG3 0.12 0.24 -0.03 -0.04 2.39 2.68 1t6mB1 GLN 62 HE21 0.15 0.23 0.08 -0.04 6.97 7.39 1t6mB1 GLN 62 HE22 -0.15 0.57 0.11 -0.04 7.69 8.19 1t6mB1 MET 63 H 0.08 0.49 -0.18 -0.55 8.47 8.31 1t6mB1 MET 63 HA -0.04 0.31 0.46 -0.75 4.52 4.50 1t6mB1 MET 63 HB2 -0.41 -0.02 0.12 -0.04 2.15 1.80 1t6mB1 MET 63 HB3 -1.73 0.05 -0.03 -0.04 2.03 0.27 1t6mB1 MET 63 HG2 -0.25 0.12 -0.03 -0.04 2.63 2.43 1t6mB1 MET 63 HG3 -0.07 -0.01 -0.02 -0.04 2.56 2.42 1t6mB1 MET 63 HE3 -0.81 -0.04 -0.18 -0.04 2.10 1.04 1t6mB1 ASP 64 H -0.03 0.61 -0.02 -0.55 8.40 8.41 1t6mB1 ASP 64 HA 0.16 0.08 0.56 -0.75 4.63 4.68 1t6mB1 ASP 64 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1t6mB1 ASP 64 HB3 -0.06 -0.08 0.07 -0.04 2.70 2.59 1t6mB1 HIS 65 H -0.02 0.37 -0.58 -0.55 8.41 7.64 1t6mB1 HIS 65 HA 0.06 0.13 0.82 -0.75 4.63 4.89 1t6mB1 HIS 65 HB2 -0.49 0.03 0.04 -0.04 3.26 2.80 1t6mB1 HIS 65 HB3 -0.92 -0.10 0.12 -0.04 3.20 2.25 1t6mB1 HIS 65 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 1t6mB1 HIS 65 HE1 -0.83 -0.07 -0.09 -0.04 7.75 6.72 1t6mB1 GLY 66 H 0.10 0.46 -0.39 -0.55 8.43 8.05 1t6mB1 GLY 66 HA2 0.50 0.28 0.36 -0.51 4.01 4.64 1t6mB1 GLY 66 HA3 -0.02 0.02 0.55 -0.51 4.01 4.05 1t6mB1 ALA 67 H -0.05 0.33 -0.15 -0.55 8.40 7.99 1t6mB1 ALA 67 HA -0.05 0.13 0.50 -0.75 4.34 4.17 1t6mB1 ALA 67 HB3 -0.24 -0.06 -0.16 -0.04 1.41 0.91 1t6mB1 ARG 68 H -0.06 0.42 0.37 -0.55 8.46 8.64 1t6mB1 ARG 68 HA 0.19 0.15 0.85 -0.75 4.34 4.77 1t6mB1 ARG 68 HB2 0.09 -0.00 0.07 -0.04 1.90 2.01 1t6mB1 ARG 68 HB3 -0.00 0.03 0.17 -0.04 1.80 1.96 1t6mB1 ARG 68 HG2 0.36 0.14 -0.38 -0.04 1.67 1.75 1t6mB1 ARG 68 HG3 -0.18 -0.03 -0.01 -0.04 1.67 1.40 1t6mB1 ARG 68 HD2 -0.04 0.19 0.14 -0.04 3.22 3.48 1t6mB1 ARG 68 HD3 0.10 0.01 0.01 -0.04 3.22 3.30 1t6mB1 ILE 69 H -0.27 0.24 0.31 -0.55 8.25 7.98 1t6mB1 ILE 69 HA -0.03 0.37 1.13 -0.75 4.18 4.90 1t6mB1 ILE 69 HB -0.18 -0.12 0.01 -0.04 1.89 1.56 1t6mB1 ILE 69 HG12 -0.45 0.04 -0.13 -0.04 1.49 0.91 1t6mB1 ILE 69 HG13 -0.33 -0.01 -0.28 -0.04 1.21 0.55 1t6mB1 ILE 69 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 1t6mB1 ILE 69 HD13 -0.50 0.02 -0.20 -0.04 0.88 0.17 1t6mB1 PHE 70 H 0.16 0.63 0.30 -0.55 8.34 8.87 1t6mB1 PHE 70 HA 0.03 0.06 0.90 -0.75 4.62 4.86 1t6mB1 PHE 70 HB2 -0.02 0.08 0.05 -0.04 3.15 3.22 1t6mB1 PHE 70 HB3 -0.26 -0.10 -0.08 -0.04 3.06 2.57 1t6mB1 PHE 70 HD2 0.21 0.03 -0.21 -0.04 7.28 7.27 1t6mB1 PHE 70 HE2 0.10 0.07 -0.17 -0.04 7.38 7.34 1t6mB1 PHE 70 HZ -0.03 0.12 -0.25 -0.04 7.32 7.12 1t6mB1 ASP 71 H 0.07 0.28 0.18 -0.55 8.40 8.39 1t6mB1 ASP 71 HA 0.06 0.16 0.69 -0.75 4.63 4.78 1t6mB1 ASP 71 HB2 0.15 0.16 0.11 -0.04 2.71 3.08 1t6mB1 ASP 71 HB3 0.05 -0.19 0.34 -0.04 2.70 2.86 1t6mB1 ILE 72 H -0.05 0.71 0.21 -0.55 8.25 8.57 1t6mB1 ILE 72 HA -0.09 -0.01 0.69 -0.75 4.18 4.01 1t6mB1 ILE 72 HB -0.18 0.27 0.19 -0.04 1.89 2.13 1t6mB1 ILE 72 HG12 -1.06 -0.01 -0.13 -0.04 1.49 0.25 1t6mB1 ILE 72 HG13 -0.54 -0.10 -0.28 -0.04 1.21 0.25 1t6mB1 ILE 72 HG23 -0.15 -0.03 -0.20 -0.04 0.93 0.51 1t6mB1 ILE 72 HD13 -0.29 -0.04 -0.34 -0.04 0.88 0.17 1t6mB1 ASP 73 H -0.05 0.14 0.19 -0.55 8.40 8.13 1t6mB1 ASP 73 HA -0.05 0.21 1.09 -0.75 4.63 5.13 1t6mB1 ASP 73 HB2 -0.01 0.15 0.27 -0.04 2.71 3.08 1t6mB1 ASP 73 HB3 -0.00 0.01 0.02 -0.04 2.70 2.68 1t6mB1 GLY 74 H 0.03 0.90 0.41 -0.55 8.43 9.22 1t6mB1 GLY 74 HA2 0.10 0.25 0.84 -0.51 4.01 4.69 1t6mB1 GLY 74 HA3 0.18 -0.04 0.20 -0.51 4.01 3.84 1t6mB1 ARG 75 H 0.12 0.83 0.39 -0.55 8.46 9.25 1t6mB1 ARG 75 HA 0.10 0.14 0.79 -0.75 4.34 4.62 1t6mB1 ARG 75 HB2 -0.27 0.01 -0.08 -0.04 1.90 1.51 1t6mB1 ARG 75 HB3 -0.12 -0.03 -0.01 -0.04 1.80 1.60 1t6mB1 ARG 75 HG2 -0.00 0.03 -0.21 -0.04 1.67 1.46 1t6mB1 ARG 75 HG3 -0.02 0.16 -0.22 -0.04 1.67 1.56 1t6mB1 ARG 75 HD2 -0.41 -0.01 -0.15 -0.04 3.22 2.61 1t6mB1 ARG 75 HD3 -0.06 -0.13 -0.21 -0.04 3.22 2.79 1t6mB1 LEU 76 H 0.16 0.20 0.12 -0.55 8.37 8.29 1t6mB1 LEU 76 HA 0.01 0.20 0.69 -0.75 4.35 4.49 1t6mB1 LEU 76 HB2 0.20 -0.07 0.13 -0.04 1.64 1.87 1t6mB1 LEU 76 HB3 0.07 -0.05 0.15 -0.04 1.64 1.77 1t6mB1 LEU 76 HG -0.03 -0.05 -0.11 -0.04 1.64 1.40 1t6mB1 LEU 76 HD13 0.04 -0.02 -0.22 -0.04 0.93 0.70 1t6mB1 LEU 76 HD23 -0.00 0.13 -0.05 -0.04 0.89 0.93 1t6mB1 THR 77 H 0.02 0.62 0.33 -0.55 8.28 8.70 1t6mB1 THR 77 HA -0.00 0.18 0.72 -0.75 4.39 4.53 1t6mB1 THR 77 HB -0.01 -0.03 0.16 -0.04 4.32 4.40 1t6mB1 THR 77 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.16 1t6mB1 ASP 78 H -0.01 0.20 0.14 -0.55 8.40 8.18 1t6mB1 ASP 78 HA -0.00 0.15 0.39 -0.75 4.63 4.41 1t6mB1 ASP 78 HB2 -0.00 0.11 0.06 -0.04 2.71 2.84 1t6mB1 ASP 78 HB3 -0.00 -0.11 0.06 -0.04 2.70 2.60 1t6mB1 ASP 79 H 0.00 -0.07 -0.42 -0.55 8.40 7.37 1t6mB1 ASP 79 HA -0.00 0.28 0.62 -0.75 4.63 4.77 1t6mB1 ASP 79 HB2 0.01 -0.09 -0.02 -0.04 2.71 2.57 1t6mB1 ASP 79 HB3 -0.00 0.10 0.10 -0.04 2.70 2.86 1t6mB1 ASN 80 H 0.00 0.21 -0.36 -0.55 8.53 7.84 1t6mB1 ASN 80 HA 0.01 0.00 0.24 -0.75 4.76 4.25 1t6mB1 ASN 80 HB2 -0.02 0.21 0.01 -0.04 2.88 3.04 1t6mB1 ASN 80 HB3 -0.01 0.01 0.17 -0.04 2.79 2.91 1t6mB1 ASN 80 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 1t6mB1 ASN 80 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.67 1t6mB1 THR 81 H 0.03 -0.09 -0.32 -0.55 8.28 7.36 1t6mB1 THR 81 HA 0.22 0.30 0.78 -0.75 4.39 4.93 1t6mB1 THR 81 HB 0.16 -0.06 0.06 -0.04 4.32 4.44 1t6mB1 THR 81 HG23 0.03 0.10 -0.17 -0.04 1.22 1.13 1t6mB1 ILE 82 H 0.20 0.22 0.14 -0.55 8.25 8.26 1t6mB1 ILE 82 HA -0.01 0.32 0.92 -0.75 4.18 4.67 1t6mB1 ILE 82 HB -0.34 -0.03 0.05 -0.04 1.89 1.52 1t6mB1 ILE 82 HG12 -0.34 -0.00 -0.20 -0.04 1.49 0.90 1t6mB1 ILE 82 HG13 -0.13 -0.04 -0.60 -0.04 1.21 0.40 1t6mB1 ILE 82 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.55 1t6mB1 ILE 82 HD13 -0.66 0.03 -0.12 -0.04 0.88 0.09 1t6mB1 VAL 83 H 0.08 0.72 0.35 -0.55 8.24 8.83 1t6mB1 VAL 83 HA 0.15 -0.06 1.10 -0.75 4.13 4.57 1t6mB1 VAL 83 HB 0.38 0.16 0.14 -0.04 2.12 2.77 1t6mB1 VAL 83 HG13 0.09 -0.04 -0.14 -0.04 0.97 0.85 1t6mB1 VAL 83 HG23 0.09 0.03 -0.05 -0.04 0.95 0.97 1t6mB1 LEU 84 H 0.16 0.62 0.35 -0.55 8.37 8.96 1t6mB1 LEU 84 HA 0.11 0.33 0.84 -0.75 4.35 4.87 1t6mB1 LEU 84 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1t6mB1 LEU 84 HB3 0.03 0.03 0.09 -0.04 1.64 1.75 1t6mB1 LEU 84 HG 0.13 -0.05 -0.39 -0.04 1.64 1.28 1t6mB1 LEU 84 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.95 1t6mB1 LEU 84 HD23 0.04 -0.03 -0.38 -0.04 0.89 0.48 1t6mB1 HIS 85 H 0.12 0.54 0.30 -0.55 8.41 8.83 1t6mB1 HIS 85 HA -0.01 0.19 0.86 -0.75 4.63 4.92 1t6mB1 HIS 85 HB2 0.04 -0.12 -0.23 -0.04 3.26 2.91 1t6mB1 HIS 85 HB3 -0.01 0.11 -0.32 -0.04 3.20 2.94 1t6mB1 HIS 85 HD2 0.11 -0.05 -0.40 -0.04 6.97 6.58 1t6mB1 HIS 85 HE1 -0.34 0.08 -0.17 -0.04 7.75 7.27 1t6mB1 HIS 86 H -0.01 0.69 0.09 -0.55 8.41 8.64 1t6mB1 HIS 86 HA -0.02 0.09 0.65 -0.75 4.63 4.60 1t6mB1 HIS 86 HB2 -0.06 -0.04 0.00 -0.04 3.26 3.13 1t6mB1 HIS 86 HB3 -0.04 -0.03 0.17 -0.04 3.20 3.26 1t6mB1 HIS 86 HD2 -0.04 -0.04 0.11 -0.04 6.97 6.96 1t6mB1 HIS 86 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.75 1t6mB1 GLY 87 H 0.12 0.14 -0.00 -0.55 8.43 8.14 1t6mB1 GLY 87 HA2 0.05 0.12 0.30 -0.51 4.01 3.97 1t6mB1 GLY 87 HA3 -0.07 0.08 0.60 -0.51 4.01 4.11 1t6mB1 PRO 88 HA -0.73 0.11 0.52 -0.51 4.44 3.83 1t6mB1 PRO 88 HB2 -0.14 0.00 0.04 -0.04 2.28 2.14 1t6mB1 PRO 88 HB3 -0.10 0.01 0.10 -0.04 2.02 1.99 1t6mB1 PRO 88 HG2 -0.12 0.02 0.06 -0.04 2.03 1.95 1t6mB1 PRO 88 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 1t6mB1 PRO 88 HD2 -0.12 0.18 0.31 -0.04 3.68 4.01 1t6mB1 PRO 88 HD3 -0.05 0.09 0.21 -0.04 3.65 3.86 1t6mB1 LEU 89 H -0.10 0.48 -0.30 -0.55 8.37 7.90 1t6mB1 LEU 89 HA -0.16 0.04 0.44 -0.75 4.35 3.91 1t6mB1 LEU 89 HB2 -0.07 0.02 0.12 -0.04 1.64 1.67 1t6mB1 LEU 89 HB3 -0.10 0.02 -0.05 -0.04 1.64 1.48 1t6mB1 LEU 89 HG -0.09 0.02 0.07 -0.04 1.64 1.60 1t6mB1 LEU 89 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1t6mB1 LEU 89 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 1t6mB1 TYR 90 H -0.24 0.14 0.21 -0.55 8.29 7.84 1t6mB1 TYR 90 HA -0.98 0.11 0.75 -0.75 4.56 3.69 1t6mB1 TYR 90 HB2 -0.42 -0.01 0.12 -0.04 3.06 2.71 1t6mB1 TYR 90 HB3 -0.45 -0.06 0.18 -0.04 2.98 2.61 1t6mB1 TYR 90 HD2 -0.48 0.01 0.06 -0.04 7.15 6.70 1t6mB1 TYR 90 HE2 -0.14 -0.08 -0.01 -0.04 6.85 6.57 1t6mB1 LEU 91 H -0.46 0.47 0.26 -0.55 8.37 8.09 1t6mB1 LEU 91 HA -0.31 0.06 0.42 -0.75 4.35 3.76 1t6mB1 LEU 91 HB2 -0.26 -0.02 -0.05 -0.04 1.64 1.28 1t6mB1 LEU 91 HB3 -0.29 0.10 0.10 -0.04 1.64 1.52 1t6mB1 LEU 91 HG -0.16 0.02 -0.28 -0.04 1.64 1.18 1t6mB1 LEU 91 HD13 -0.11 -0.00 -0.43 -0.04 0.93 0.35 1t6mB1 LEU 91 HD23 -0.11 0.00 -0.20 -0.04 0.89 0.55 1t6mB1 TYR 92 H -0.25 0.09 0.02 -0.55 8.29 7.61 1t6mB1 TYR 92 HA -0.89 0.49 1.42 -0.75 4.56 4.83 1t6mB1 TYR 92 HB2 -0.23 -0.04 0.06 -0.04 3.06 2.81 1t6mB1 TYR 92 HB3 -0.16 -0.01 0.18 -0.04 2.98 2.95 1t6mB1 TYR 92 HD2 -0.12 -0.08 -0.14 -0.04 7.15 6.77 1t6mB1 TYR 92 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.76 1t6mB1 VAL 93 H -0.32 0.33 -0.35 -0.55 8.24 7.36 1t6mB1 VAL 93 HA 0.08 0.17 0.80 -0.75 4.13 4.42 1t6mB1 VAL 93 HB 0.02 -0.03 -0.03 -0.04 2.12 2.03 1t6mB1 VAL 93 HG13 0.39 0.05 -0.03 -0.04 0.97 1.33 1t6mB1 VAL 93 HG23 -0.32 -0.01 -0.14 -0.04 0.95 0.45 1t6mB1 THR 94 H 0.19 0.16 0.21 -0.55 8.28 8.29 1t6mB1 THR 94 HA 0.18 0.14 1.11 -0.75 4.39 5.06 1t6mB1 THR 94 HB 0.20 0.08 0.22 -0.04 4.32 4.78 1t6mB1 THR 94 HG23 0.19 0.04 -0.06 -0.04 1.22 1.35 1t6mB1 LEU 95 H 0.12 0.70 0.31 -0.55 8.37 8.95 1t6mB1 LEU 95 HA 0.10 0.07 0.42 -0.75 4.35 4.19 1t6mB1 LEU 95 HB2 -0.10 -0.00 -0.05 -0.04 1.64 1.45 1t6mB1 LEU 95 HB3 -0.20 0.04 0.15 -0.04 1.64 1.59 1t6mB1 LEU 95 HG -0.06 0.03 -0.28 -0.04 1.64 1.28 1t6mB1 LEU 95 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 1t6mB1 LEU 95 HD23 -0.63 0.01 -0.09 -0.04 0.89 0.15 1t6mB1 HIS 96 H 0.40 0.13 -0.02 -0.55 8.41 8.38 1t6mB1 HIS 96 HA 0.30 0.14 0.45 -0.75 4.63 4.77 1t6mB1 HIS 96 HB2 0.34 0.05 0.12 -0.04 3.26 3.73 1t6mB1 HIS 96 HB3 0.18 -0.06 0.05 -0.04 3.20 3.32 1t6mB1 HIS 96 HD2 0.09 -0.04 -0.12 -0.04 6.97 6.86 1t6mB1 HIS 96 HE1 0.03 0.07 0.00 -0.04 7.75 7.81 1t6mB1 GLU 97 H 0.22 0.03 -0.32 -0.55 8.60 7.98 1t6mB1 GLU 97 HA 0.03 0.10 0.48 -0.75 4.29 4.15 1t6mB1 GLU 97 HB2 0.25 0.08 0.14 -0.04 2.09 2.52 1t6mB1 GLU 97 HB3 0.21 0.03 0.03 -0.04 1.99 2.22 1t6mB1 GLU 97 HG2 0.17 0.09 0.04 -0.04 2.34 2.59 1t6mB1 GLU 97 HG3 0.21 -0.11 0.09 -0.04 2.34 2.48 1t6mB1 PHE 98 H 0.20 0.35 -0.11 -0.55 8.34 8.23 1t6mB1 PHE 98 HA -0.46 -0.01 0.49 -0.75 4.62 3.88 1t6mB1 PHE 98 HB2 -0.47 -0.07 0.04 -0.04 3.15 2.62 1t6mB1 PHE 98 HB3 -0.17 0.12 0.12 -0.04 3.06 3.09 1t6mB1 PHE 98 HD2 -1.39 -0.02 -0.14 -0.04 7.28 5.70 1t6mB1 PHE 98 HE2 -0.68 0.04 -0.16 -0.04 7.38 6.54 1t6mB1 PHE 98 HZ -0.41 0.11 -0.17 -0.04 7.32 6.80 1t6mB1 ILE 99 H 0.07 0.52 -0.10 -0.55 8.25 8.19 1t6mB1 ILE 99 HA -0.29 0.05 0.32 -0.75 4.18 3.50 1t6mB1 ILE 99 HB 0.11 0.03 0.12 -0.04 1.89 2.10 1t6mB1 ILE 99 HG12 0.32 0.07 -0.01 -0.04 1.49 1.84 1t6mB1 ILE 99 HG13 0.52 -0.00 -0.08 -0.04 1.21 1.60 1t6mB1 ILE 99 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1t6mB1 ILE 99 HD13 0.40 0.00 -0.12 -0.04 0.88 1.12 1t6mB1 ASN 100 H -0.21 0.57 -0.12 -0.55 8.53 8.22 1t6mB1 ASN 100 HA -0.16 0.06 0.43 -0.75 4.76 4.34 1t6mB1 ASN 100 HB2 -0.17 0.03 0.17 -0.04 2.88 2.86 1t6mB1 ASN 100 HB3 -0.10 -0.02 -0.01 -0.04 2.79 2.62 1t6mB1 ASN 100 HD21 -0.09 -0.00 -0.02 -0.04 7.03 6.88 1t6mB1 ASN 100 HD22 -0.12 -0.05 -0.02 -0.04 7.74 7.51 1t6mB1 GLU 101 H -0.19 0.51 -0.18 -0.55 8.60 8.18 1t6mB1 GLU 101 HA -0.07 0.00 0.44 -0.75 4.29 3.91 1t6mB1 GLU 101 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 1t6mB1 GLU 101 HB3 -0.32 0.10 0.15 -0.04 1.99 1.88 1t6mB1 GLU 101 HG2 0.12 -0.19 -0.03 -0.04 2.34 2.19 1t6mB1 GLU 101 HG3 -0.04 0.07 -0.06 -0.04 2.34 2.27 1t6mB1 ALA 102 H -0.63 0.64 -0.07 -0.55 8.40 7.79 1t6mB1 ALA 102 HA -0.28 0.02 0.38 -0.75 4.34 3.71 1t6mB1 ALA 102 HB3 -0.61 0.02 -0.01 -0.04 1.41 0.76 1t6mB1 LYS 103 H -0.21 0.62 -0.13 -0.55 8.42 8.14 1t6mB1 LYS 103 HA -0.11 0.10 0.42 -0.75 4.32 3.97 1t6mB1 LYS 103 HB2 -0.11 0.05 0.13 -0.04 1.87 1.91 1t6mB1 LYS 103 HB3 -0.09 -0.03 -0.02 -0.04 1.79 1.62 1t6mB1 LYS 103 HG2 -0.16 -0.00 -0.00 -0.04 1.46 1.26 1t6mB1 LYS 103 HG3 -0.15 0.14 -0.04 -0.04 1.46 1.38 1t6mB1 LYS 103 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.53 1t6mB1 LYS 103 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.58 1t6mB1 LYS 103 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.81 1t6mB1 LYS 103 HE3 -0.06 -0.04 -0.10 -0.04 2.99 2.75 1t6mB1 GLN 104 H -0.08 0.49 -0.20 -0.55 8.47 8.14 1t6mB1 GLN 104 HA -0.04 0.03 0.41 -0.75 4.36 4.00 1t6mB1 GLN 104 HB2 -0.02 0.09 0.17 -0.04 2.15 2.35 1t6mB1 GLN 104 HB3 -0.00 -0.06 0.01 -0.04 2.02 1.92 1t6mB1 GLN 104 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.32 1t6mB1 GLN 104 HG3 -0.05 0.25 0.08 -0.04 2.39 2.64 1t6mB1 GLN 104 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 1t6mB1 GLN 104 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1t6mB1 PHE 105 H 0.08 0.48 -0.12 -0.55 8.34 8.22 1t6mB1 PHE 105 HA -0.05 0.01 0.53 -0.75 4.62 4.35 1t6mB1 PHE 105 HB2 -0.07 -0.10 0.06 -0.04 3.15 3.00 1t6mB1 PHE 105 HB3 -0.12 0.10 0.09 -0.04 3.06 3.09 1t6mB1 PHE 105 HD2 -0.04 -0.03 -0.12 -0.04 7.28 7.05 1t6mB1 PHE 105 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.21 1t6mB1 PHE 105 HZ 0.01 0.11 0.01 -0.04 7.32 7.42 1t6mB1 LEU 106 H 0.00 0.52 -0.21 -0.55 8.37 8.13 1t6mB1 LEU 106 HA -0.22 0.14 0.28 -0.75 4.35 3.80 1t6mB1 LEU 106 HB2 -0.06 0.07 0.10 -0.04 1.64 1.71 1t6mB1 LEU 106 HB3 -0.08 0.05 -0.13 -0.04 1.64 1.44 1t6mB1 LEU 106 HG -0.04 0.00 -0.29 -0.04 1.64 1.27 1t6mB1 LEU 106 HD13 0.06 -0.01 -0.29 -0.04 0.93 0.65 1t6mB1 LEU 106 HD23 -0.04 0.01 -0.31 -0.04 0.89 0.52 1t6mB1 LYS 107 H -0.10 0.37 -0.30 -0.55 8.42 7.85 1t6mB1 LYS 107 HA -0.09 0.07 0.50 -0.75 4.32 4.04 1t6mB1 LYS 107 HB2 -0.07 0.04 0.10 -0.04 1.87 1.90 1t6mB1 LYS 107 HB3 -0.06 -0.08 0.03 -0.04 1.79 1.64 1t6mB1 LYS 107 HG2 -0.06 0.27 0.03 -0.04 1.46 1.65 1t6mB1 LYS 107 HG3 -0.05 -0.13 -0.00 -0.04 1.46 1.23 1t6mB1 LYS 107 HD2 -0.06 -0.06 -0.01 -0.04 1.69 1.52 1t6mB1 LYS 107 HD3 -0.08 -0.00 -0.22 -0.04 1.68 1.34 1t6mB1 LYS 107 HE2 -0.08 0.08 -0.03 -0.04 2.99 2.92 1t6mB1 LYS 107 HE3 -0.08 0.07 0.08 -0.04 2.99 3.02 1t6mB1 ASP 108 H -0.15 0.36 -0.21 -0.55 8.40 7.85 1t6mB1 ASP 108 HA -0.11 0.01 0.59 -0.75 4.63 4.36 1t6mB1 ASP 108 HB2 -0.19 0.10 0.19 -0.04 2.71 2.76 1t6mB1 ASP 108 HB3 -0.13 -0.08 0.04 -0.04 2.70 2.49 1t6mB1 ASN 109 H -0.38 0.44 -0.32 -0.55 8.53 7.73 1t6mB1 ASN 109 HA -0.21 0.11 0.86 -0.75 4.76 4.77 1t6mB1 ASN 109 HB2 -0.90 0.02 0.22 -0.04 2.88 2.17 1t6mB1 ASN 109 HB3 -0.32 -0.03 0.20 -0.04 2.79 2.59 1t6mB1 ASN 109 HD21 -0.29 -0.15 -0.04 -0.04 7.03 6.51 1t6mB1 ASN 109 HD22 -1.49 0.16 0.07 -0.04 7.74 6.44 1t6mB1 PRO 110 HA -0.12 0.21 0.48 -0.51 4.44 4.50 1t6mB1 PRO 110 HB2 -0.07 -0.03 0.06 -0.04 2.28 2.20 1t6mB1 PRO 110 HB3 -0.08 0.07 0.13 -0.04 2.02 2.10 1t6mB1 PRO 110 HG2 -0.07 -0.04 0.01 -0.04 2.03 1.88 1t6mB1 PRO 110 HG3 -0.08 0.04 0.03 -0.04 2.03 1.98 1t6mB1 PRO 110 HD2 -0.11 0.03 0.11 -0.04 3.68 3.67 1t6mB1 PRO 110 HD3 -0.13 0.27 -0.48 -0.04 3.65 3.27 1t6mB1 SER 111 H -0.12 0.04 -0.44 -0.55 8.46 7.40 1t6mB1 SER 111 HA -0.07 0.13 0.60 -0.75 4.49 4.39 1t6mB1 SER 111 HB2 -0.07 0.04 0.02 -0.04 3.95 3.90 1t6mB1 SER 111 HB3 -0.07 -0.01 0.06 -0.04 3.93 3.87 1t6mB1 GLU 112 H -0.14 0.45 -0.09 -0.55 8.60 8.27 1t6mB1 GLU 112 HA -0.17 0.10 0.57 -0.75 4.29 4.04 1t6mB1 GLU 112 HB2 -0.01 0.07 0.03 -0.04 2.09 2.14 1t6mB1 GLU 112 HB3 -0.02 0.00 0.09 -0.04 1.99 2.03 1t6mB1 GLU 112 HG2 -0.17 -0.04 0.05 -0.04 2.34 2.13 1t6mB1 GLU 112 HG3 -0.01 0.18 0.01 -0.04 2.34 2.48 1t6mB1 THR 113 H -0.10 0.20 0.19 -0.55 8.28 8.02 1t6mB1 THR 113 HA 0.00 0.25 0.71 -0.75 4.39 4.60 1t6mB1 THR 113 HB -0.02 0.04 -0.36 -0.04 4.32 3.94 1t6mB1 THR 113 HG23 -0.04 -0.04 -0.16 -0.04 1.22 0.94 1t6mB1 ILE 114 H 0.06 0.60 0.29 -0.55 8.25 8.65 1t6mB1 ILE 114 HA 0.16 0.27 1.00 -0.75 4.18 4.85 1t6mB1 ILE 114 HB 0.05 -0.02 0.08 -0.04 1.89 1.96 1t6mB1 ILE 114 HG12 0.13 0.05 -0.32 -0.04 1.49 1.30 1t6mB1 ILE 114 HG13 -0.03 -0.11 -0.10 -0.04 1.21 0.94 1t6mB1 ILE 114 HG23 0.19 -0.05 -0.27 -0.04 0.93 0.76 1t6mB1 ILE 114 HD13 0.09 0.04 -0.05 -0.04 0.88 0.91 1t6mB1 ILE 115 H 0.13 0.89 0.33 -0.55 8.25 9.05 1t6mB1 ILE 115 HA 0.20 0.20 0.90 -0.75 4.18 4.72 1t6mB1 ILE 115 HB -0.06 -0.00 0.18 -0.04 1.89 1.96 1t6mB1 ILE 115 HG12 0.14 -0.01 -0.09 -0.04 1.49 1.48 1t6mB1 ILE 115 HG13 0.00 0.00 -0.21 -0.04 1.21 0.96 1t6mB1 ILE 115 HG23 0.18 -0.02 -0.20 -0.04 0.93 0.86 1t6mB1 ILE 115 HD13 -0.48 -0.00 -0.15 -0.04 0.88 0.21 1t6mB1 MET 116 H 0.27 0.64 0.19 -0.55 8.47 9.02 1t6mB1 MET 116 HA 0.20 0.13 0.97 -0.75 4.52 5.07 1t6mB1 MET 116 HB2 0.40 0.02 -0.17 -0.04 2.15 2.37 1t6mB1 MET 116 HB3 0.33 -0.02 -0.01 -0.04 2.03 2.30 1t6mB1 MET 116 HG2 0.01 0.08 -0.38 -0.04 2.63 2.30 1t6mB1 MET 116 HG3 -0.19 -0.05 -0.10 -0.04 2.56 2.18 1t6mB1 MET 116 HE3 0.11 -0.01 -0.18 -0.04 2.10 1.98 1t6mB1 SER 117 H 0.11 0.69 0.35 -0.55 8.46 9.06 1t6mB1 SER 117 HA 0.12 0.28 0.87 -0.75 4.49 5.01 1t6mB1 SER 117 HB2 0.18 0.02 0.06 -0.04 3.95 4.16 1t6mB1 SER 117 HB3 0.08 -0.15 0.28 -0.04 3.93 4.09 1t6mB1 LEU 118 H 0.02 0.52 0.25 -0.55 8.37 8.61 1t6mB1 LEU 118 HA -0.06 0.30 1.04 -0.75 4.35 4.88 1t6mB1 LEU 118 HB2 -0.20 0.04 -0.19 -0.04 1.64 1.25 1t6mB1 LEU 118 HB3 -0.07 -0.03 0.03 -0.04 1.64 1.53 1t6mB1 LEU 118 HG 0.04 -0.02 -0.41 -0.04 1.64 1.22 1t6mB1 LEU 118 HD13 -0.13 0.02 -0.10 -0.04 0.93 0.68 1t6mB1 LEU 118 HD23 -1.10 -0.01 -0.14 -0.04 0.89 -0.41 1t6mB1 LYS 119 H -0.05 0.54 0.31 -0.55 8.42 8.67 1t6mB1 LYS 119 HA -0.14 0.18 0.74 -0.75 4.32 4.35 1t6mB1 LYS 119 HB2 -0.21 0.01 -0.14 -0.04 1.87 1.49 1t6mB1 LYS 119 HB3 -0.14 -0.06 0.03 -0.04 1.79 1.57 1t6mB1 LYS 119 HG2 -0.23 0.12 -0.18 -0.04 1.46 1.12 1t6mB1 LYS 119 HG3 -0.30 0.12 0.05 -0.04 1.46 1.29 1t6mB1 LYS 119 HD2 -0.22 -0.07 -0.10 -0.04 1.69 1.26 1t6mB1 LYS 119 HD3 -0.16 -0.05 -0.16 -0.04 1.68 1.27 1t6mB1 LYS 119 HE2 -0.39 0.08 -0.01 -0.04 2.99 2.63 1t6mB1 LYS 119 HE3 -0.33 -0.05 -0.04 -0.04 2.99 2.54 1t6mB1 LYS 120 H -0.45 0.22 0.13 -0.55 8.42 7.77 1t6mB1 LYS 120 HA -0.72 0.16 0.85 -0.75 4.32 3.84 1t6mB1 LYS 120 HB2 -0.47 0.05 0.03 -0.04 1.87 1.43 1t6mB1 LYS 120 HB3 -1.47 -0.08 0.13 -0.04 1.79 0.33 1t6mB1 LYS 120 HG2 -0.43 -0.02 0.22 -0.04 1.46 1.19 1t6mB1 LYS 120 HG3 -0.31 0.09 0.22 -0.04 1.46 1.42 1t6mB1 LYS 120 HD2 -0.19 0.06 0.06 -0.04 1.69 1.58 1t6mB1 LYS 120 HD3 -0.29 -0.05 0.07 -0.04 1.68 1.38 1t6mB1 LYS 120 HE2 -0.06 0.03 0.10 -0.04 2.99 3.02 1t6mB1 LYS 120 HE3 -0.09 -0.08 0.20 -0.04 2.99 2.98 1t6mB1 GLU 121 H -0.11 0.76 0.35 -0.55 8.60 9.05 1t6mB1 GLU 121 HA -0.08 0.13 0.45 -0.75 4.29 4.04 1t6mB1 GLU 121 HB2 -0.01 -0.10 -0.08 -0.04 2.09 1.85 1t6mB1 GLU 121 HB3 0.04 0.05 -0.18 -0.04 1.99 1.86 1t6mB1 GLU 121 HG2 0.12 0.12 -0.32 -0.04 2.34 2.22 1t6mB1 GLU 121 HG3 0.10 0.08 -0.21 -0.04 2.34 2.27 1t6mB1 TYR 122 H -0.05 0.23 0.12 -0.55 8.29 8.05 1t6mB1 TYR 122 HA -0.11 0.12 0.66 -0.75 4.56 4.48 1t6mB1 TYR 122 HB2 -0.16 0.11 -0.41 -0.04 3.06 2.57 1t6mB1 TYR 122 HB3 -0.35 -0.04 -0.12 -0.04 2.98 2.42 1t6mB1 TYR 122 HD2 -0.12 0.06 -0.12 -0.04 7.15 6.93 1t6mB1 TYR 122 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 1t6mB1 GLU 123 H -0.88 0.12 0.09 -0.55 8.60 7.38 1t6mB1 GLU 123 HA -0.17 0.01 0.25 -0.75 4.29 3.62 1t6mB1 GLU 123 HB2 -0.33 -0.01 0.11 -0.04 2.09 1.81 1t6mB1 GLU 123 HB3 -0.32 0.03 0.04 -0.04 1.99 1.70 1t6mB1 GLU 123 HG2 -0.13 0.01 0.02 -0.04 2.34 2.19 1t6mB1 GLU 123 HG3 -0.11 0.14 0.02 -0.04 2.34 2.35 1t6mB1 ASP 124 H -0.06 0.04 0.18 -0.55 8.40 8.01 1t6mB1 ASP 124 HA 0.01 0.01 0.45 -0.75 4.63 4.36 1t6mB1 ASP 124 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 1t6mB1 ASP 124 HB3 0.01 0.11 0.03 -0.04 2.70 2.81 1t6mB1 MET 125 H 0.01 0.55 0.27 -0.55 8.47 8.75 1t6mB1 MET 125 HA 0.00 0.09 0.56 -0.75 4.52 4.42 1t6mB1 MET 125 HB2 0.00 -0.07 0.04 -0.04 2.15 2.08 1t6mB1 MET 125 HB3 -0.00 -0.12 0.04 -0.04 2.03 1.90 1t6mB1 MET 125 HG2 0.01 0.06 0.09 -0.04 2.63 2.75 1t6mB1 MET 125 HG3 0.00 0.15 0.09 -0.04 2.56 2.77 1t6mB1 MET 125 HE3 -0.05 0.04 -0.02 -0.04 2.10 2.03 1t6mB1 LYS 126 H -0.00 0.11 0.16 -0.55 8.42 8.13 1t6mB1 LYS 126 HA -0.01 0.16 0.30 -0.75 4.32 4.02 1t6mB1 LYS 126 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 1t6mB1 LYS 126 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 1t6mB1 LYS 126 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.48 1t6mB1 LYS 126 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1t6mB1 LYS 126 HD2 -0.00 0.04 -0.05 -0.04 1.69 1.64 1t6mB1 LYS 126 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1t6mB1 LYS 126 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1t6mB1 LYS 126 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1t6mB1 GLY 127 H -0.00 -0.04 -0.23 -0.55 8.43 7.60 1t6mB1 GLY 127 HA2 -0.00 0.16 0.46 -0.51 4.01 4.12 1t6mB1 GLY 127 HA3 -0.00 -0.05 0.30 -0.51 4.01 3.75 1t6mB1 ALA 128 H -0.00 0.38 -0.44 -0.55 8.40 7.79 1t6mB1 ALA 128 HA 0.00 -0.04 0.35 -0.75 4.34 3.90 1t6mB1 ALA 128 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 1t6mB1 GLU 129 H 0.00 0.04 0.22 -0.55 8.60 8.32 1t6mB1 GLU 129 HA 0.00 0.18 0.55 -0.75 4.29 4.27 1t6mB1 GLU 129 HB2 -0.00 -0.07 0.09 -0.04 2.09 2.08 1t6mB1 GLU 129 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1t6mB1 GLU 129 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.33 1t6mB1 GLU 129 HG3 -0.00 0.07 0.11 -0.04 2.34 2.47 1t6mB1 GLY 130 H 0.00 -0.05 -0.01 -0.55 8.43 7.82 1t6mB1 GLY 130 HA2 0.01 0.17 0.66 -0.51 4.01 4.34 1t6mB1 GLY 130 HA3 0.01 -0.01 0.26 -0.51 4.01 3.76 1t6mB1 SER 131 H 0.02 0.08 0.13 -0.55 8.46 8.15 1t6mB1 SER 131 HA 0.05 0.26 0.73 -0.75 4.49 4.77 1t6mB1 SER 131 HB2 0.07 0.00 0.15 -0.04 3.95 4.13 1t6mB1 SER 131 HB3 0.04 0.17 0.11 -0.04 3.93 4.21 1t6mB1 PHE 132 H 0.17 0.24 0.13 -0.55 8.34 8.33 1t6mB1 PHE 132 HA -0.05 0.06 0.39 -0.75 4.62 4.26 1t6mB1 PHE 132 HB2 -0.07 0.04 0.15 -0.04 3.15 3.24 1t6mB1 PHE 132 HB3 -0.07 0.03 0.13 -0.04 3.06 3.10 1t6mB1 PHE 132 HD2 -0.23 -0.01 -0.17 -0.04 7.28 6.83 1t6mB1 PHE 132 HE2 -0.36 0.00 -0.30 -0.04 7.38 6.68 1t6mB1 PHE 132 HZ -0.24 0.04 -0.31 -0.04 7.32 6.77 1t6mB1 SER 133 H 0.13 0.09 -0.28 -0.55 8.46 7.86 1t6mB1 SER 133 HA -0.21 0.12 0.30 -0.75 4.49 3.94 1t6mB1 SER 133 HB2 0.29 0.00 -0.17 -0.04 3.95 4.04 1t6mB1 SER 133 HB3 0.28 0.11 -0.08 -0.04 3.93 4.20 1t6mB1 SER 134 H 0.04 0.04 -0.08 -0.55 8.46 7.92 1t6mB1 SER 134 HA 0.03 0.11 0.45 -0.75 4.49 4.32 1t6mB1 SER 134 HB2 0.02 0.09 0.07 -0.04 3.95 4.08 1t6mB1 SER 134 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 1t6mB1 THR 135 H -0.02 0.51 -0.34 -0.55 8.28 7.87 1t6mB1 THR 135 HA -0.01 0.08 0.36 -0.75 4.39 4.06 1t6mB1 THR 135 HB -0.09 0.05 -0.03 -0.04 4.32 4.21 1t6mB1 THR 135 HG23 0.03 -0.01 -0.27 -0.04 1.22 0.93 1t6mB1 PHE 136 H -0.14 0.59 -0.06 -0.55 8.34 8.19 1t6mB1 PHE 136 HA -0.03 -0.01 0.48 -0.75 4.62 4.31 1t6mB1 PHE 136 HB2 -0.69 -0.05 0.05 -0.04 3.15 2.42 1t6mB1 PHE 136 HB3 -0.53 0.08 0.12 -0.04 3.06 2.69 1t6mB1 PHE 136 HD2 -0.43 -0.02 -0.06 -0.04 7.28 6.73 1t6mB1 PHE 136 HE2 -0.45 0.05 -0.12 -0.04 7.38 6.82 1t6mB1 PHE 136 HZ -0.53 0.09 -0.12 -0.04 7.32 6.72 1t6mB1 GLU 137 H -0.07 0.64 -0.21 -0.55 8.60 8.41 1t6mB1 GLU 137 HA -0.38 -0.02 0.27 -0.75 4.29 3.40 1t6mB1 GLU 137 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 1t6mB1 GLU 137 HB3 0.08 0.02 0.02 -0.04 1.99 2.07 1t6mB1 GLU 137 HG2 -0.14 0.03 -0.03 -0.04 2.34 2.16 1t6mB1 GLU 137 HG3 0.08 0.11 0.07 -0.04 2.34 2.56 1t6mB1 LYS 138 H -0.05 0.64 -0.06 -0.55 8.42 8.41 1t6mB1 LYS 138 HA -0.03 0.09 0.56 -0.75 4.32 4.19 1t6mB1 LYS 138 HB2 -0.03 0.04 0.13 -0.04 1.87 1.96 1t6mB1 LYS 138 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 1t6mB1 LYS 138 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1t6mB1 LYS 138 HG3 -0.01 0.09 0.10 -0.04 1.46 1.61 1t6mB1 LYS 138 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 1t6mB1 LYS 138 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1t6mB1 LYS 138 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 1t6mB1 LYS 138 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.87 1t6mB1 ASN 139 H -0.05 0.39 -0.16 -0.55 8.53 8.17 1t6mB1 ASN 139 HA -0.14 0.16 0.56 -0.75 4.76 4.59 1t6mB1 ASN 139 HB2 -0.07 0.16 0.13 -0.04 2.88 3.05 1t6mB1 ASN 139 HB3 -0.41 -0.06 0.11 -0.04 2.79 2.39 1t6mB1 ASN 139 HD21 -0.04 -0.12 0.06 -0.04 7.03 6.89 1t6mB1 ASN 139 HD22 -0.04 0.36 0.16 -0.04 7.74 8.18 1t6mB1 TYR 140 H -0.07 0.28 -0.07 -0.55 8.29 7.87 1t6mB1 TYR 140 HA 0.07 0.18 0.95 -0.75 4.56 5.01 1t6mB1 TYR 140 HB2 -0.32 0.10 0.15 -0.04 3.06 2.94 1t6mB1 TYR 140 HB3 0.19 -0.03 -0.06 -0.04 2.98 3.04 1t6mB1 TYR 140 HD2 0.12 0.09 -0.02 -0.04 7.15 7.30 1t6mB1 TYR 140 HE2 0.10 -0.08 -0.06 -0.04 6.85 6.77 1t6mB1 PHE 141 H -0.52 0.41 0.16 -0.55 8.34 7.84 1t6mB1 PHE 141 HA -1.01 0.03 0.29 -0.75 4.62 3.18 1t6mB1 PHE 141 HB2 -1.45 -0.11 -0.02 -0.04 3.15 1.52 1t6mB1 PHE 141 HB3 -0.44 0.15 0.09 -0.04 3.06 2.81 1t6mB1 PHE 141 HD2 -0.62 -0.07 -0.05 -0.04 7.28 6.50 1t6mB1 PHE 141 HE2 0.10 0.05 -0.18 -0.04 7.38 7.31 1t6mB1 PHE 141 HZ 0.11 0.03 -0.13 -0.04 7.32 7.29 1t6mB1 VAL 142 H -0.07 0.11 -0.31 -0.55 8.24 7.41 1t6mB1 VAL 142 HA -0.14 0.06 0.40 -0.75 4.13 3.70 1t6mB1 VAL 142 HB -0.05 0.09 0.07 -0.04 2.12 2.19 1t6mB1 VAL 142 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 1t6mB1 VAL 142 HG23 -0.04 -0.02 0.03 -0.04 0.95 0.87 1t6mB1 ASP 143 H 0.11 0.30 -0.39 -0.55 8.40 7.88 1t6mB1 ASP 143 HA 0.03 0.03 0.46 -0.75 4.63 4.40 1t6mB1 ASP 143 HB2 0.16 0.05 0.13 -0.04 2.71 3.01 1t6mB1 ASP 143 HB3 0.29 -0.01 0.11 -0.04 2.70 3.06 1t6mB1 PRO 144 HA -0.03 0.23 0.53 -0.51 4.44 4.66 1t6mB1 PRO 144 HB2 -0.03 0.04 0.04 -0.04 2.28 2.30 1t6mB1 PRO 144 HB3 -0.02 0.02 0.13 -0.04 2.02 2.10 1t6mB1 PRO 144 HG2 -0.02 0.01 0.04 -0.04 2.03 2.01 1t6mB1 PRO 144 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 1t6mB1 PRO 144 HD2 -0.00 -0.00 0.23 -0.04 3.68 3.87 1t6mB1 PRO 144 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 1t6mB1 ILE 145 H -0.05 -0.02 -0.40 -0.55 8.25 7.23 1t6mB1 ILE 145 HA -0.10 0.19 0.59 -0.75 4.18 4.11 1t6mB1 ILE 145 HB -0.13 -0.04 0.06 -0.04 1.89 1.74 1t6mB1 ILE 145 HG12 -0.22 -0.08 -0.05 -0.04 1.49 1.09 1t6mB1 ILE 145 HG13 -0.23 -0.13 0.02 -0.04 1.21 0.83 1t6mB1 ILE 145 HG23 -0.51 -0.02 -0.13 -0.04 0.93 0.23 1t6mB1 ILE 145 HD13 -0.10 0.05 0.07 -0.04 0.88 0.85 1t6mB1 PHE 146 H 0.05 0.42 -0.23 -0.55 8.34 8.02 1t6mB1 PHE 146 HA 0.09 0.15 0.74 -0.75 4.62 4.86 1t6mB1 PHE 146 HB2 -0.26 0.34 0.19 -0.04 3.15 3.38 1t6mB1 PHE 146 HB3 0.03 -0.02 -0.01 -0.04 3.06 3.02 1t6mB1 PHE 146 HD2 0.22 0.16 -0.03 -0.04 7.28 7.59 1t6mB1 PHE 146 HE2 0.29 -0.01 -0.17 -0.04 7.38 7.45 1t6mB1 PHE 146 HZ 0.35 -0.12 -0.14 -0.04 7.32 7.38 1t6mB1 LEU 147 H 0.14 0.36 0.24 -0.55 8.37 8.56 1t6mB1 LEU 147 HA 0.04 0.05 0.58 -0.75 4.35 4.26 1t6mB1 LEU 147 HB2 0.06 0.16 0.07 -0.04 1.64 1.89 1t6mB1 LEU 147 HB3 0.11 -0.10 0.13 -0.04 1.64 1.74 1t6mB1 LEU 147 HG 0.05 -0.28 -0.10 -0.04 1.64 1.27 1t6mB1 LEU 147 HD13 0.02 0.07 0.03 -0.04 0.93 1.01 1t6mB1 LEU 147 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.68 1t6mB1 LYS 148 H 0.01 0.11 0.19 -0.55 8.42 8.18 1t6mB1 LYS 148 HA 0.09 0.20 0.84 -0.75 4.32 4.69 1t6mB1 LYS 148 HB2 -0.02 -0.08 0.03 -0.04 1.87 1.77 1t6mB1 LYS 148 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1t6mB1 LYS 148 HG2 -0.12 0.18 0.02 -0.04 1.46 1.50 1t6mB1 LYS 148 HG3 -0.15 -0.08 0.00 -0.04 1.46 1.20 1t6mB1 LYS 148 HD2 -0.43 0.07 -0.02 -0.04 1.69 1.28 1t6mB1 LYS 148 HD3 -0.59 0.02 -0.38 -0.04 1.68 0.69 1t6mB1 LYS 148 HE2 -0.41 -0.17 -0.06 -0.04 2.99 2.31 1t6mB1 LYS 148 HE3 -1.55 -0.06 -0.12 -0.04 2.99 1.22 1t6mB1 THR 149 H 0.04 0.07 -0.04 -0.55 8.28 7.80 1t6mB1 THR 149 HA 0.04 0.16 0.82 -0.75 4.39 4.66 1t6mB1 THR 149 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 1t6mB1 THR 149 HG23 0.02 0.01 -0.02 -0.04 1.22 1.18 1t6mB1 GLU 150 H 0.03 0.09 0.00 -0.55 8.60 8.17 1t6mB1 GLU 150 HA -0.03 0.27 0.81 -0.75 4.29 4.60 1t6mB1 GLU 150 HB2 0.04 -0.05 0.09 -0.04 2.09 2.12 1t6mB1 GLU 150 HB3 0.04 -0.05 0.20 -0.04 1.99 2.13 1t6mB1 GLU 150 HG2 0.05 0.35 -0.24 -0.04 2.34 2.46 1t6mB1 GLU 150 HG3 0.06 -0.03 -0.47 -0.04 2.34 1.87 1t6mB1 GLY 151 H 0.04 0.06 0.13 -0.55 8.43 8.11 1t6mB1 GLY 151 HA2 0.04 -0.09 0.32 -0.51 4.01 3.77 1t6mB1 GLY 151 HA3 0.04 0.12 0.56 -0.51 4.01 4.22 1t6mB1 ASN 152 H 0.05 0.16 0.05 -0.55 8.53 8.25 1t6mB1 ASN 152 HA 0.15 0.09 0.57 -0.75 4.76 4.82 1t6mB1 ASN 152 HB2 0.06 0.04 0.04 -0.04 2.88 2.98 1t6mB1 ASN 152 HB3 0.07 -0.00 0.18 -0.04 2.79 3.00 1t6mB1 ASN 152 HD21 0.07 0.50 0.02 -0.04 7.03 7.57 1t6mB1 ASN 152 HD22 0.06 -0.07 -0.03 -0.04 7.74 7.65 1t6mB1 ILE 153 H 0.08 0.25 -0.17 -0.55 8.25 7.86 1t6mB1 ILE 153 HA 0.04 0.00 0.10 -0.75 4.18 3.57 1t6mB1 ILE 153 HB -0.01 -0.06 -0.01 -0.04 1.89 1.77 1t6mB1 ILE 153 HG12 -0.19 0.01 -0.10 -0.04 1.49 1.18 1t6mB1 ILE 153 HG13 -0.06 0.13 -0.20 -0.04 1.21 1.04 1t6mB1 ILE 153 HG23 0.04 0.01 -0.22 -0.04 0.93 0.71 1t6mB1 ILE 153 HD13 -0.54 0.02 -0.13 -0.04 0.88 0.19 1t6mB1 LYS 154 H 0.06 0.06 0.12 -0.55 8.42 8.11 1t6mB1 LYS 154 HA 0.10 0.15 0.68 -0.75 4.32 4.49 1t6mB1 LYS 154 HB2 0.05 -0.15 0.08 -0.04 1.87 1.81 1t6mB1 LYS 154 HB3 0.05 0.19 0.03 -0.04 1.79 2.02 1t6mB1 LYS 154 HG2 0.06 0.14 -0.12 -0.04 1.46 1.51 1t6mB1 LYS 154 HG3 0.06 -0.01 -0.00 -0.04 1.46 1.46 1t6mB1 LYS 154 HD2 0.04 -0.08 -0.00 -0.04 1.69 1.60 1t6mB1 LYS 154 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1t6mB1 LYS 154 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1t6mB1 LYS 154 HE3 0.04 0.13 0.04 -0.04 2.99 3.17 1t6mB1 LEU 155 H 0.08 0.71 0.18 -0.55 8.37 8.79 1t6mB1 LEU 155 HA 0.05 -0.02 0.38 -0.75 4.35 4.00 1t6mB1 LEU 155 HB2 0.06 0.01 0.05 -0.04 1.64 1.72 1t6mB1 LEU 155 HB3 0.05 0.09 0.10 -0.04 1.64 1.83 1t6mB1 LEU 155 HG -0.01 -0.01 -0.22 -0.04 1.64 1.36 1t6mB1 LEU 155 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1t6mB1 LEU 155 HD23 0.00 0.07 -0.12 -0.04 0.89 0.80 1t6mB1 GLY 156 H 0.03 0.69 0.05 -0.55 8.43 8.66 1t6mB1 GLY 156 HA2 0.01 0.09 0.34 -0.51 4.01 3.94 1t6mB1 GLY 156 HA3 0.02 -0.02 0.28 -0.51 4.01 3.77 1t6mB1 ASP 157 H 0.03 0.14 -0.33 -0.55 8.40 7.69 1t6mB1 ASP 157 HA 0.01 0.11 0.58 -0.75 4.63 4.57 1t6mB1 ASP 157 HB2 0.03 0.04 0.06 -0.04 2.71 2.80 1t6mB1 ASP 157 HB3 0.02 -0.05 0.02 -0.04 2.70 2.66 1t6mB1 ALA 158 H 0.03 0.29 -0.23 -0.55 8.40 7.95 1t6mB1 ALA 158 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 1t6mB1 ALA 158 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.36 1t6mB1 ARG 159 H -0.00 0.24 -0.18 -0.55 8.46 7.96 1t6mB1 ARG 159 HA -0.04 0.03 -0.01 -0.75 4.34 3.56 1t6mB1 ARG 159 HB2 -0.03 -0.06 0.03 -0.04 1.90 1.80 1t6mB1 ARG 159 HB3 -0.05 0.17 -0.02 -0.04 1.80 1.86 1t6mB1 ARG 159 HG2 -0.04 0.02 -0.08 -0.04 1.67 1.54 1t6mB1 ARG 159 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1t6mB1 ARG 159 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.09 1t6mB1 ARG 159 HD3 -0.05 0.05 0.08 -0.04 3.22 3.27 1t6mB1 GLY 160 H -0.05 0.87 0.30 -0.55 8.43 9.00 1t6mB1 GLY 160 HA2 -0.06 -0.04 0.39 -0.51 4.01 3.79 1t6mB1 GLY 160 HA3 -0.05 0.01 0.51 -0.51 4.01 3.97 1t6mB1 LYS 161 H -0.02 0.53 -0.06 -0.55 8.42 8.32 1t6mB1 LYS 161 HA -0.06 0.12 0.97 -0.75 4.32 4.61 1t6mB1 LYS 161 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.81 1t6mB1 LYS 161 HB3 0.00 0.03 0.18 -0.04 1.79 1.96 1t6mB1 LYS 161 HG2 -0.03 0.07 -0.30 -0.04 1.46 1.16 1t6mB1 LYS 161 HG3 -0.01 0.22 -0.34 -0.04 1.46 1.29 1t6mB1 LYS 161 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 1t6mB1 LYS 161 HD3 -0.01 0.02 -0.16 -0.04 1.68 1.50 1t6mB1 LYS 161 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1t6mB1 LYS 161 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.93 1t6mB1 ILE 162 H -0.09 0.63 0.28 -0.55 8.25 8.52 1t6mB1 ILE 162 HA 0.07 0.34 1.04 -0.75 4.18 4.88 1t6mB1 ILE 162 HB -0.35 -0.04 -0.01 -0.04 1.89 1.44 1t6mB1 ILE 162 HG12 -0.18 0.06 -0.21 -0.04 1.49 1.12 1t6mB1 ILE 162 HG13 -0.29 -0.10 -0.12 -0.04 1.21 0.66 1t6mB1 ILE 162 HG23 0.31 -0.03 -0.22 -0.04 0.93 0.95 1t6mB1 ILE 162 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 1t6mB1 VAL 163 H 0.18 0.66 0.34 -0.55 8.24 8.87 1t6mB1 VAL 163 HA 0.23 0.14 0.90 -0.75 4.13 4.66 1t6mB1 VAL 163 HB 0.20 -0.05 0.07 -0.04 2.12 2.30 1t6mB1 VAL 163 HG13 0.10 0.00 -0.11 -0.04 0.97 0.93 1t6mB1 VAL 163 HG23 0.10 0.04 -0.15 -0.04 0.95 0.90 1t6mB1 LEU 164 H 0.35 0.24 0.13 -0.55 8.37 8.54 1t6mB1 LEU 164 HA 0.30 0.20 0.60 -0.75 4.35 4.69 1t6mB1 LEU 164 HB2 0.40 0.03 0.00 -0.04 1.64 2.03 1t6mB1 LEU 164 HB3 0.25 0.08 0.04 -0.04 1.64 1.96 1t6mB1 LEU 164 HG 0.06 -0.05 -0.27 -0.04 1.64 1.34 1t6mB1 LEU 164 HD13 0.04 0.02 -0.08 -0.04 0.93 0.86 1t6mB1 LEU 164 HD23 -0.24 0.02 -0.09 -0.04 0.89 0.53 1t6mB1 LEU 165 H 0.23 0.77 0.29 -0.55 8.37 9.11 1t6mB1 LEU 165 HA 0.40 0.15 0.79 -0.75 4.35 4.94 1t6mB1 LEU 165 HB2 0.39 0.02 -0.09 -0.04 1.64 1.91 1t6mB1 LEU 165 HB3 0.25 -0.17 0.14 -0.04 1.64 1.82 1t6mB1 LEU 165 HG 0.41 0.03 -0.04 -0.04 1.64 2.00 1t6mB1 LEU 165 HD13 0.46 -0.02 -0.12 -0.04 0.93 1.21 1t6mB1 LEU 165 HD23 0.35 0.02 -0.25 -0.04 0.89 0.97 1t6mB1 LYS 166 H 0.11 0.74 0.03 -0.55 8.42 8.75 1t6mB1 LYS 166 HA -0.14 -0.03 0.42 -0.75 4.32 3.82 1t6mB1 LYS 166 HB2 -0.17 0.05 0.10 -0.04 1.87 1.80 1t6mB1 LYS 166 HB3 -0.75 -0.10 0.08 -0.04 1.79 0.98 1t6mB1 LYS 166 HG2 -0.28 -0.07 -0.03 -0.04 1.46 1.03 1t6mB1 LYS 166 HG3 -0.05 0.09 -0.09 -0.04 1.46 1.36 1t6mB1 LYS 166 HD2 -0.12 -0.12 -0.02 -0.04 1.69 1.39 1t6mB1 LYS 166 HD3 -0.31 -0.13 -0.01 -0.04 1.68 1.20 1t6mB1 LYS 166 HE2 -0.15 -0.07 -0.06 -0.04 2.99 2.66 1t6mB1 LYS 166 HE3 0.03 0.37 -0.06 -0.04 2.99 3.28 1t6mB1 ARG 167 H -0.09 0.52 0.38 -0.55 8.46 8.71 1t6mB1 ARG 167 HA -0.25 0.20 0.76 -0.75 4.34 4.30 1t6mB1 ARG 167 HB2 -0.19 0.01 -0.12 -0.04 1.90 1.57 1t6mB1 ARG 167 HB3 -0.37 -0.06 0.19 -0.04 1.80 1.53 1t6mB1 ARG 167 HG2 -0.41 0.08 -0.02 -0.04 1.67 1.28 1t6mB1 ARG 167 HG3 -0.13 0.05 -0.35 -0.04 1.67 1.20 1t6mB1 ARG 167 HD2 -0.49 0.00 -0.12 -0.04 3.22 2.57 1t6mB1 ARG 167 HD3 -0.35 -0.09 -0.14 -0.04 3.22 2.59 1t6mB1 TYR 168 H -0.51 0.16 0.03 -0.55 8.29 7.42 1t6mB1 TYR 168 HA -0.18 0.14 0.96 -0.75 4.56 4.73 1t6mB1 TYR 168 HB2 -0.06 -0.01 0.04 -0.04 3.06 2.99 1t6mB1 TYR 168 HB3 -0.18 -0.06 -0.08 -0.04 2.98 2.62 1t6mB1 TYR 168 HD2 0.01 0.19 -0.22 -0.04 7.15 7.09 1t6mB1 TYR 168 HE2 -0.13 -0.00 -0.09 -0.04 6.85 6.59 1t6mB1 SER 169 H 0.03 0.10 0.14 -0.55 8.46 8.18 1t6mB1 SER 169 HA -0.01 0.17 0.70 -0.75 4.49 4.60 1t6mB1 SER 169 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1t6mB1 SER 169 HB3 -0.01 0.08 0.06 -0.04 3.93 4.03 1t6mB1 GLY 170 H 0.04 0.19 0.15 -0.55 8.43 8.27 1t6mB1 GLY 170 HA2 0.06 0.09 0.28 -0.51 4.01 3.94 1t6mB1 GLY 170 HA3 0.10 0.01 0.34 -0.51 4.01 3.95 1t6mB1 SER 171 H 0.06 0.08 -0.11 -0.55 8.46 7.95 1t6mB1 SER 171 HA 0.25 -0.01 0.43 -0.75 4.49 4.40 1t6mB1 SER 171 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 1t6mB1 SER 171 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 1t6mB1 ASN 172 H 0.13 0.08 0.14 -0.55 8.53 8.33 1t6mB1 ASN 172 HA 0.07 0.23 0.80 -0.75 4.76 5.10 1t6mB1 ASN 172 HB2 0.07 0.00 -0.05 -0.04 2.88 2.86 1t6mB1 ASN 172 HB3 0.06 0.00 0.04 -0.04 2.79 2.86 1t6mB1 ASN 172 HD21 0.04 -0.04 -0.00 -0.04 7.03 6.99 1t6mB1 ASN 172 HD22 0.06 0.08 -0.16 -0.04 7.74 7.67 1t6mB1 GLU 173 H 0.13 0.09 0.02 -0.55 8.60 8.31 1t6mB1 GLU 173 HA 0.12 0.16 0.90 -0.75 4.29 4.71 1t6mB1 GLU 173 HB2 0.36 -0.04 0.05 -0.04 2.09 2.42 1t6mB1 GLU 173 HB3 0.24 0.16 0.00 -0.04 1.99 2.36 1t6mB1 GLU 173 HG2 0.12 -0.20 -0.25 -0.04 2.34 1.97 1t6mB1 GLU 173 HG3 0.16 0.06 -0.09 -0.04 2.34 2.43 1t6mB1 SER 174 H 0.11 0.10 0.07 -0.55 8.46 8.20 1t6mB1 SER 174 HA 0.12 -0.04 0.38 -0.75 4.49 4.20 1t6mB1 SER 174 HB2 0.08 -0.00 0.13 -0.04 3.95 4.12 1t6mB1 SER 174 HB3 0.08 0.12 -0.00 -0.04 3.93 4.09 1t6mB1 GLY 175 H 0.15 0.02 -0.02 -0.55 8.43 8.03 1t6mB1 GLY 175 HA2 0.15 -0.02 -0.08 -0.51 4.01 3.56 1t6mB1 GLY 175 HA3 0.38 0.22 0.82 -0.51 4.01 4.92 1t6mB1 GLY 176 H 0.09 0.44 0.13 -0.55 8.43 8.55 1t6mB1 GLY 176 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 1t6mB1 GLY 176 HA3 0.16 0.09 0.51 -0.51 4.01 4.25 1t6mB1 TYR 177 H 0.23 0.69 0.33 -0.55 8.29 9.00 1t6mB1 TYR 177 HA 0.15 0.02 0.78 -0.75 4.56 4.76 1t6mB1 TYR 177 HB2 0.26 -0.07 0.22 -0.04 3.06 3.44 1t6mB1 TYR 177 HB3 0.25 0.05 -0.01 -0.04 2.98 3.23 1t6mB1 TYR 177 HD2 0.22 0.01 -0.05 -0.04 7.15 7.29 1t6mB1 TYR 177 HE2 0.28 -0.00 -0.09 -0.04 6.85 7.01 1t6mB1 ASN 178 H 0.21 0.08 0.09 -0.55 8.53 8.36 1t6mB1 ASN 178 HA 0.08 -0.04 0.34 -0.75 4.76 4.38 1t6mB1 ASN 178 HB2 0.18 0.14 0.08 -0.04 2.88 3.25 1t6mB1 ASN 178 HB3 0.13 0.16 -0.01 -0.04 2.79 3.02 1t6mB1 ASN 178 HD21 0.07 -0.13 0.09 -0.04 7.03 7.02 1t6mB1 ASN 178 HD22 0.09 0.31 0.23 -0.04 7.74 8.33 1t6mB1 ASN 179 H -0.04 -0.02 0.17 -0.55 8.53 8.09 1t6mB1 ASN 179 HA -0.12 0.33 0.63 -0.75 4.76 4.85 1t6mB1 ASN 179 HB2 -0.23 0.00 0.06 -0.04 2.88 2.67 1t6mB1 ASN 179 HB3 -0.06 -0.11 0.07 -0.04 2.79 2.65 1t6mB1 ASN 179 HD21 -0.04 0.01 -0.28 -0.04 7.03 6.69 1t6mB1 ASN 179 HD22 -0.02 -0.11 -0.18 -0.04 7.74 7.39 1t6mB1 PHE 180 H -0.34 0.27 0.19 -0.55 8.34 7.91 1t6mB1 PHE 180 HA 0.11 0.11 0.66 -0.75 4.62 4.75 1t6mB1 PHE 180 HB2 0.12 -0.10 0.07 -0.04 3.15 3.20 1t6mB1 PHE 180 HB3 0.10 0.19 -0.01 -0.04 3.06 3.30 1t6mB1 PHE 180 HD2 0.18 0.09 -0.21 -0.04 7.28 7.30 1t6mB1 PHE 180 HE2 0.03 -0.02 -0.15 -0.04 7.38 7.19 1t6mB1 PHE 180 HZ 0.11 -0.03 -0.16 -0.04 7.32 7.20 1t6mB1 TYR 181 H 0.39 0.13 0.09 -0.55 8.29 8.35 1t6mB1 TYR 181 HA 0.05 0.02 0.19 -0.75 4.56 4.06 1t6mB1 TYR 181 HB2 0.04 0.02 0.10 -0.04 3.06 3.18 1t6mB1 TYR 181 HB3 0.05 -0.04 0.12 -0.04 2.98 3.07 1t6mB1 TYR 181 HD2 -0.04 0.01 -0.08 -0.04 7.15 7.00 1t6mB1 TYR 181 HE2 -0.06 0.00 -0.07 -0.04 6.85 6.69 1t6mB1 TRP 182 H -0.29 0.00 -0.03 -0.55 7.97 7.11 1t6mB1 TRP 182 HA -1.20 0.01 0.28 -0.75 4.62 2.96 1t6mB1 TRP 182 HB2 -0.23 0.11 -0.18 -0.04 3.23 2.89 1t6mB1 TRP 182 HB3 -0.23 0.05 0.09 -0.04 3.23 3.09 1t6mB1 TRP 182 HD1 -0.11 0.06 -0.39 -0.04 7.22 6.73 1t6mB1 TRP 182 HE1 0.07 -0.04 -0.06 -0.04 10.20 10.12 1t6mB1 TRP 182 HE3 -0.54 0.07 -0.08 -0.04 7.59 7.00 1t6mB1 TRP 182 HZ2 0.01 -0.04 -0.10 -0.04 7.44 7.27 1t6mB1 TRP 182 HZ3 0.12 0.03 -0.12 -0.04 7.13 7.11 1t6mB1 TRP 182 HH2 0.43 -0.03 -0.12 -0.04 7.19 7.43 1t6mB1 PRO 183 HA -0.32 0.04 0.34 -0.51 4.44 3.99 1t6mB1 PRO 183 HB2 -0.18 0.12 -0.12 -0.04 2.28 2.06 1t6mB1 PRO 183 HB3 -0.37 0.00 0.02 -0.04 2.02 1.64 1t6mB1 PRO 183 HG2 -0.51 0.03 -0.10 -0.04 2.03 1.41 1t6mB1 PRO 183 HG3 -0.38 0.04 -0.03 -0.04 2.03 1.62 1t6mB1 PRO 183 HD2 -2.48 0.04 0.08 -0.04 3.68 1.29 1t6mB1 PRO 183 HD3 -1.83 0.06 0.03 -0.04 3.65 1.87 1t6mB1 ASP 184 H -0.02 0.07 0.16 -0.55 8.40 8.05 1t6mB1 ASP 184 HA 0.21 0.04 0.44 -0.75 4.63 4.56 1t6mB1 ASP 184 HB2 0.05 -0.00 0.17 -0.04 2.71 2.89 1t6mB1 ASP 184 HB3 0.04 0.00 0.11 -0.04 2.70 2.81 1t6mB1 ASN 185 H 0.28 0.13 0.26 -0.55 8.53 8.65 1t6mB1 ASN 185 HA -0.16 0.13 0.55 -0.75 4.76 4.53 1t6mB1 ASN 185 HB2 -0.41 -0.11 -0.15 -0.04 2.88 2.18 1t6mB1 ASN 185 HB3 -0.14 0.14 -0.02 -0.04 2.79 2.72 1t6mB1 ASN 185 HD21 -0.18 0.16 0.08 -0.04 7.03 7.05 1t6mB1 ASN 185 HD22 -0.15 -0.08 0.06 -0.04 7.74 7.53 1t6mB1 GLU 186 H 0.12 0.25 -0.10 -0.55 8.60 8.32 1t6mB1 GLU 186 HA 0.02 0.14 0.80 -0.75 4.29 4.50 1t6mB1 GLU 186 HB2 0.10 0.02 -0.32 -0.04 2.09 1.86 1t6mB1 GLU 186 HB3 0.10 0.08 -0.12 -0.04 1.99 2.01 1t6mB1 GLU 186 HG2 0.00 0.25 -0.46 -0.04 2.34 2.09 1t6mB1 GLU 186 HG3 0.01 -0.08 -0.16 -0.04 2.34 2.07 1t6mB1 THR 187 H 0.03 0.19 0.15 -0.55 8.28 8.11 1t6mB1 THR 187 HA -0.10 0.39 1.07 -0.75 4.39 5.00 1t6mB1 THR 187 HB -0.01 -0.03 0.16 -0.04 4.32 4.40 1t6mB1 THR 187 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 1t6mB1 PHE 188 H -0.50 0.56 0.30 -0.55 8.34 8.14 1t6mB1 PHE 188 HA -0.06 0.15 0.86 -0.75 4.62 4.83 1t6mB1 PHE 188 HB2 -0.06 0.01 0.02 -0.04 3.15 3.08 1t6mB1 PHE 188 HB3 -0.09 0.04 -0.25 -0.04 3.06 2.72 1t6mB1 PHE 188 HD2 -0.17 0.01 -0.35 -0.04 7.28 6.73 1t6mB1 PHE 188 HE2 -0.41 0.03 -0.14 -0.04 7.38 6.81 1t6mB1 PHE 188 HZ -2.08 0.03 -0.11 -0.04 7.32 5.12 1t6mB1 THR 189 H 0.10 0.21 0.20 -0.55 8.28 8.25 1t6mB1 THR 189 HA -0.17 0.38 1.10 -0.75 4.39 4.94 1t6mB1 THR 189 HB -0.06 0.01 0.03 -0.04 4.32 4.26 1t6mB1 THR 189 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 1t6mB1 THR 190 H -0.19 0.61 0.32 -0.55 8.28 8.47 1t6mB1 THR 190 HA -0.01 0.15 0.66 -0.75 4.39 4.44 1t6mB1 THR 190 HB -0.03 0.21 -0.01 -0.04 4.32 4.45 1t6mB1 THR 190 HG23 0.15 -0.04 0.14 -0.04 1.22 1.44 1t6mB1 THR 191 H -0.03 0.12 0.19 -0.55 8.28 8.02 1t6mB1 THR 191 HA -0.15 0.17 0.98 -0.75 4.39 4.63 1t6mB1 THR 191 HB -0.03 0.11 0.01 -0.04 4.32 4.36 1t6mB1 THR 191 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.09 1t6mB1 VAL 192 H -0.12 0.73 0.35 -0.55 8.24 8.65 1t6mB1 VAL 192 HA 0.05 0.21 0.87 -0.75 4.13 4.50 1t6mB1 VAL 192 HB -0.01 -0.08 0.04 -0.04 2.12 2.03 1t6mB1 VAL 192 HG13 0.29 0.02 -0.13 -0.04 0.97 1.11 1t6mB1 VAL 192 HG23 -0.46 -0.00 -0.30 -0.04 0.95 0.14 1t6mB1 ASN 193 H 0.01 0.23 0.28 -0.55 8.53 8.51 1t6mB1 ASN 193 HA 0.05 0.22 0.44 -0.75 4.76 4.72 1t6mB1 ASN 193 HB2 0.05 -0.14 0.28 -0.04 2.88 3.03 1t6mB1 ASN 193 HB3 0.09 0.15 0.11 -0.04 2.79 3.10 1t6mB1 ASN 193 HD21 0.12 0.47 -0.01 -0.04 7.03 7.57 1t6mB1 ASN 193 HD22 0.12 0.03 0.03 -0.04 7.74 7.88 1t6mB1 GLN 194 H 0.03 0.15 0.17 -0.55 8.47 8.28 1t6mB1 GLN 194 HA 0.01 0.11 0.39 -0.75 4.36 4.12 1t6mB1 GLN 194 HB2 0.02 -0.06 0.12 -0.04 2.15 2.19 1t6mB1 GLN 194 HB3 0.01 0.06 0.04 -0.04 2.02 2.10 1t6mB1 GLN 194 HG2 0.01 0.04 0.06 -0.04 2.40 2.48 1t6mB1 GLN 194 HG3 0.02 -0.04 0.09 -0.04 2.39 2.42 1t6mB1 GLN 194 HE21 0.02 0.02 0.03 -0.04 6.97 6.99 1t6mB1 GLN 194 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1t6mB1 ASN 195 H 0.03 -0.06 -0.32 -0.55 8.53 7.63 1t6mB1 ASN 195 HA 0.01 0.29 0.85 -0.75 4.76 5.15 1t6mB1 ASN 195 HB2 0.04 -0.12 -0.05 -0.04 2.88 2.71 1t6mB1 ASN 195 HB3 0.03 0.08 0.14 -0.04 2.79 3.00 1t6mB1 ASN 195 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 1t6mB1 ASN 195 HD22 0.02 0.09 -0.00 -0.04 7.74 7.80 1t6mB1 VAL 196 H -0.01 0.29 -0.18 -0.55 8.24 7.79 1t6mB1 VAL 196 HA -0.06 0.45 1.05 -0.75 4.13 4.82 1t6mB1 VAL 196 HB 0.03 -0.27 0.06 -0.04 2.12 1.90 1t6mB1 VAL 196 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.73 1t6mB1 VAL 196 HG23 0.11 -0.01 -0.32 -0.04 0.95 0.69 1t6mB1 ASN 197 H -0.24 0.48 0.34 -0.55 8.53 8.56 1t6mB1 ASN 197 HA -0.29 0.01 0.79 -0.75 4.76 4.53 1t6mB1 ASN 197 HB2 -0.45 0.03 0.28 -0.04 2.88 2.69 1t6mB1 ASN 197 HB3 -0.23 -0.07 0.22 -0.04 2.79 2.67 1t6mB1 ASN 197 HD21 -0.27 -0.01 -0.09 -0.04 7.03 6.62 1t6mB1 ASN 197 HD22 -0.76 -0.01 0.01 -0.04 7.74 6.93 1t6mB1 VAL 198 H -0.49 0.57 0.31 -0.55 8.24 8.08 1t6mB1 VAL 198 HA -0.56 0.29 0.97 -0.75 4.13 4.07 1t6mB1 VAL 198 HB -0.63 -0.00 -0.34 -0.04 2.12 1.10 1t6mB1 VAL 198 HG13 -1.06 -0.02 -0.26 -0.04 0.97 -0.40 1t6mB1 VAL 198 HG23 -0.54 -0.01 -0.27 -0.04 0.95 0.09 1t6mB1 THR 199 H -0.48 0.80 0.35 -0.55 8.28 8.41 1t6mB1 THR 199 HA -0.36 0.28 1.01 -0.75 4.39 4.56 1t6mB1 THR 199 HB -0.28 0.03 0.15 -0.04 4.32 4.19 1t6mB1 THR 199 HG23 -0.07 -0.01 -0.18 -0.04 1.22 0.92 1t6mB1 VAL 200 H -0.80 0.59 0.29 -0.55 8.24 7.78 1t6mB1 VAL 200 HA -0.31 0.28 1.04 -0.75 4.13 4.39 1t6mB1 VAL 200 HB -1.98 -0.06 0.06 -0.04 2.12 0.10 1t6mB1 VAL 200 HG13 -0.38 -0.02 -0.24 -0.04 0.97 0.29 1t6mB1 VAL 200 HG23 -0.71 -0.01 -0.25 -0.04 0.95 -0.05 1t6mB1 GLN 201 H -0.04 0.79 0.38 -0.55 8.47 9.06 1t6mB1 GLN 201 HA -0.07 0.09 1.02 -0.75 4.36 4.64 1t6mB1 GLN 201 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 1t6mB1 GLN 201 HB3 0.03 -0.02 0.25 -0.04 2.02 2.25 1t6mB1 GLN 201 HG2 -0.00 -0.06 -0.06 -0.04 2.40 2.24 1t6mB1 GLN 201 HG3 -0.01 0.10 -0.22 -0.04 2.39 2.23 1t6mB1 GLN 201 HE21 0.08 0.59 0.03 -0.04 6.97 7.62 1t6mB1 GLN 201 HE22 0.05 -0.04 -0.06 -0.04 7.69 7.60 1t6mB1 ASP 202 H 0.02 0.67 0.01 -0.55 8.40 8.55 1t6mB1 ASP 202 HA 0.06 0.16 0.73 -0.75 4.63 4.82 1t6mB1 ASP 202 HB2 0.05 0.01 -0.21 -0.04 2.71 2.51 1t6mB1 ASP 202 HB3 0.24 0.08 0.11 -0.04 2.70 3.09 1t6mB1 LYS 203 H 0.03 0.18 -0.25 -0.55 8.42 7.83 1t6mB1 LYS 203 HA -0.08 0.13 0.56 -0.75 4.32 4.18 1t6mB1 LYS 203 HB2 -0.03 -0.02 0.03 -0.04 1.87 1.80 1t6mB1 LYS 203 HB3 -0.07 0.06 -0.11 -0.04 1.79 1.63 1t6mB1 LYS 203 HG2 -0.02 0.15 -0.35 -0.04 1.46 1.20 1t6mB1 LYS 203 HG3 -0.01 -0.09 -0.31 -0.04 1.46 1.01 1t6mB1 LYS 203 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.55 1t6mB1 LYS 203 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.57 1t6mB1 LYS 203 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1t6mB1 LYS 203 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1t6mB1 TYR 204 H 0.02 0.28 -0.05 -0.55 8.29 7.98 1t6mB1 TYR 204 HA -0.01 0.08 0.65 -0.75 4.56 4.52 1t6mB1 TYR 204 HB2 0.04 -0.14 0.06 -0.04 3.06 2.98 1t6mB1 TYR 204 HB3 -0.04 0.05 -0.02 -0.04 2.98 2.93 1t6mB1 TYR 204 HD2 0.04 0.05 -0.04 -0.04 7.15 7.16 1t6mB1 TYR 204 HE2 0.05 -0.05 0.05 -0.04 6.85 6.85 1t6mB1 LYS 205 H 0.09 -0.01 0.16 -0.55 8.42 8.10 1t6mB1 LYS 205 HA 0.04 0.05 0.33 -0.75 4.32 3.98 1t6mB1 LYS 205 HB2 0.12 -0.13 -0.24 -0.04 1.87 1.59 1t6mB1 LYS 205 HB3 -0.33 0.28 0.16 -0.04 1.79 1.86 1t6mB1 LYS 205 HG2 -0.04 0.00 0.08 -0.04 1.46 1.47 1t6mB1 LYS 205 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1t6mB1 LYS 205 HD2 0.14 0.03 -0.02 -0.04 1.69 1.80 1t6mB1 LYS 205 HD3 0.18 -0.03 -0.02 -0.04 1.68 1.76 1t6mB1 LYS 205 HE2 0.06 0.00 0.01 -0.04 2.99 3.01 1t6mB1 LYS 205 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.02 1t6mB1 VAL 206 H -0.06 0.15 -0.10 -0.55 8.24 7.68 1t6mB1 VAL 206 HA -0.04 0.15 0.30 -0.75 4.13 3.78 1t6mB1 VAL 206 HB -0.05 -0.16 0.09 -0.04 2.12 1.97 1t6mB1 VAL 206 HG13 -0.07 0.03 -0.05 -0.04 0.97 0.85 1t6mB1 VAL 206 HG23 -0.07 0.04 -0.22 -0.04 0.95 0.66 1t6mB1 ASN 207 H -0.02 0.10 0.10 -0.55 8.53 8.17 1t6mB1 ASN 207 HA 0.01 0.23 0.65 -0.75 4.76 4.90 1t6mB1 ASN 207 HB2 0.06 -0.03 0.17 -0.04 2.88 3.05 1t6mB1 ASN 207 HB3 0.03 0.11 0.09 -0.04 2.79 2.97 1t6mB1 ASN 207 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 1t6mB1 ASN 207 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 1t6mB1 TYR 208 H 0.15 0.19 0.17 -0.55 8.29 8.26 1t6mB1 TYR 208 HA -0.14 0.13 0.29 -0.75 4.56 4.08 1t6mB1 TYR 208 HB2 0.09 0.06 0.16 -0.04 3.06 3.33 1t6mB1 TYR 208 HB3 0.02 -0.04 0.14 -0.04 2.98 3.07 1t6mB1 TYR 208 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.08 1t6mB1 TYR 208 HE2 0.02 0.04 -0.00 -0.04 6.85 6.87 1t6mB1 ASP 209 H 0.11 0.06 -0.17 -0.55 8.40 7.85 1t6mB1 ASP 209 HA -0.05 0.12 0.41 -0.75 4.63 4.35 1t6mB1 ASP 209 HB2 0.05 -0.05 0.09 -0.04 2.71 2.76 1t6mB1 ASP 209 HB3 0.01 0.07 -0.03 -0.04 2.70 2.72 1t6mB1 GLU 210 H -0.03 0.05 -0.14 -0.55 8.60 7.93 1t6mB1 GLU 210 HA -0.04 0.07 0.47 -0.75 4.29 4.04 1t6mB1 GLU 210 HB2 -0.05 0.09 -0.00 -0.04 2.09 2.08 1t6mB1 GLU 210 HB3 -0.04 0.05 0.05 -0.04 1.99 2.02 1t6mB1 GLU 210 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 1t6mB1 GLU 210 HG3 -0.01 -0.13 0.07 -0.04 2.34 2.23 1t6mB1 LYS 211 H -0.12 0.45 -0.31 -0.55 8.42 7.88 1t6mB1 LYS 211 HA -0.09 0.05 0.34 -0.75 4.32 3.87 1t6mB1 LYS 211 HB2 -0.14 0.01 -0.05 -0.04 1.87 1.64 1t6mB1 LYS 211 HB3 -0.26 0.08 0.09 -0.04 1.79 1.65 1t6mB1 LYS 211 HG2 -0.13 -0.02 -0.14 -0.04 1.46 1.12 1t6mB1 LYS 211 HG3 -0.13 -0.02 -0.28 -0.04 1.46 0.98 1t6mB1 LYS 211 HD2 -0.05 -0.14 0.02 -0.04 1.69 1.48 1t6mB1 LYS 211 HD3 -0.05 0.15 -0.01 -0.04 1.68 1.72 1t6mB1 LYS 211 HE2 -0.01 0.03 -0.51 -0.04 2.99 2.47 1t6mB1 LYS 211 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 1t6mB1 VAL 212 H -0.29 0.49 -0.04 -0.55 8.24 7.85 1t6mB1 VAL 212 HA -0.17 0.04 0.36 -0.75 4.13 3.60 1t6mB1 VAL 212 HB -0.24 0.05 0.14 -0.04 2.12 2.03 1t6mB1 VAL 212 HG13 -0.10 -0.00 -0.08 -0.04 0.97 0.74 1t6mB1 VAL 212 HG23 -0.64 0.04 0.05 -0.04 0.95 0.36 1t6mB1 LYS 213 H -0.10 0.46 -0.18 -0.55 8.42 8.05 1t6mB1 LYS 213 HA -0.05 0.03 0.43 -0.75 4.32 3.98 1t6mB1 LYS 213 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 1t6mB1 LYS 213 HB3 -0.05 0.08 0.17 -0.04 1.79 1.95 1t6mB1 LYS 213 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.29 1t6mB1 LYS 213 HG3 -0.04 -0.06 -0.17 -0.04 1.46 1.16 1t6mB1 LYS 213 HD2 -0.03 0.00 0.00 -0.04 1.69 1.63 1t6mB1 LYS 213 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1t6mB1 LYS 213 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1t6mB1 LYS 213 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.88 1t6mB1 SER 214 H -0.06 0.55 -0.18 -0.55 8.46 8.21 1t6mB1 SER 214 HA -0.04 -0.02 0.44 -0.75 4.49 4.11 1t6mB1 SER 214 HB2 -0.04 0.15 0.17 -0.04 3.95 4.18 1t6mB1 SER 214 HB3 -0.03 -0.10 0.01 -0.04 3.93 3.78 1t6mB1 ILE 215 H -0.06 0.63 -0.05 -0.55 8.25 8.23 1t6mB1 ILE 215 HA -0.02 0.01 0.39 -0.75 4.18 3.81 1t6mB1 ILE 215 HB -0.06 0.07 0.12 -0.04 1.89 1.99 1t6mB1 ILE 215 HG12 -0.00 0.02 -0.09 -0.04 1.49 1.38 1t6mB1 ILE 215 HG13 -0.04 0.14 0.05 -0.04 1.21 1.31 1t6mB1 ILE 215 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1t6mB1 ILE 215 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 1t6mB1 LYS 216 H -0.05 0.53 -0.17 -0.55 8.42 8.18 1t6mB1 LYS 216 HA -0.05 0.04 0.38 -0.75 4.32 3.94 1t6mB1 LYS 216 HB2 -0.05 0.06 0.16 -0.04 1.87 2.01 1t6mB1 LYS 216 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.68 1t6mB1 LYS 216 HG2 -0.04 -0.01 0.00 -0.04 1.46 1.37 1t6mB1 LYS 216 HG3 -0.05 0.01 0.04 -0.04 1.46 1.42 1t6mB1 LYS 216 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 1t6mB1 LYS 216 HD3 -0.05 0.01 -0.10 -0.04 1.68 1.49 1t6mB1 LYS 216 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1t6mB1 LYS 216 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1t6mB1 ASP 217 H -0.04 0.76 -0.02 -0.55 8.40 8.55 1t6mB1 ASP 217 HA -0.04 -0.01 0.40 -0.75 4.63 4.23 1t6mB1 ASP 217 HB2 -0.04 0.08 0.20 -0.04 2.71 2.92 1t6mB1 ASP 217 HB3 -0.03 -0.05 -0.02 -0.04 2.70 2.55 1t6mB1 THR 218 H -0.04 0.60 -0.12 -0.55 8.28 8.17 1t6mB1 THR 218 HA -0.04 -0.01 0.45 -0.75 4.39 4.03 1t6mB1 THR 218 HB -0.02 0.12 0.10 -0.04 4.32 4.47 1t6mB1 THR 218 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.04 1t6mB1 MET 219 H -0.06 0.53 -0.17 -0.55 8.47 8.23 1t6mB1 MET 219 HA -0.12 0.08 0.48 -0.75 4.52 4.20 1t6mB1 MET 219 HB2 -0.05 0.13 0.12 -0.04 2.15 2.30 1t6mB1 MET 219 HB3 -0.06 0.01 0.04 -0.04 2.03 1.97 1t6mB1 MET 219 HG2 -0.07 -0.01 0.03 -0.04 2.63 2.53 1t6mB1 MET 219 HG3 -0.06 0.15 0.09 -0.04 2.56 2.70 1t6mB1 MET 219 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.93 1t6mB1 ASP 220 H -0.08 0.70 -0.08 -0.55 8.40 8.39 1t6mB1 ASP 220 HA -0.09 0.01 0.51 -0.75 4.63 4.31 1t6mB1 ASP 220 HB2 -0.06 0.14 0.18 -0.04 2.71 2.92 1t6mB1 ASP 220 HB3 -0.06 -0.08 -0.00 -0.04 2.70 2.52 1t6mB1 GLU 221 H -0.12 0.47 -0.16 -0.55 8.60 8.24 1t6mB1 GLU 221 HA -0.13 -0.02 0.40 -0.75 4.29 3.79 1t6mB1 GLU 221 HB2 -0.10 0.10 0.15 -0.04 2.09 2.20 1t6mB1 GLU 221 HB3 -0.11 -0.02 -0.08 -0.04 1.99 1.74 1t6mB1 GLU 221 HG2 -0.04 -0.03 -0.00 -0.04 2.34 2.22 1t6mB1 GLU 221 HG3 -0.05 0.00 -0.00 -0.04 2.34 2.25 1t6mB1 THR 222 H -0.39 0.43 -0.27 -0.55 8.28 7.50 1t6mB1 THR 222 HA -0.98 0.07 0.38 -0.75 4.39 3.10 1t6mB1 THR 222 HB -1.69 -0.04 -0.07 -0.04 4.32 2.47 1t6mB1 THR 222 HG23 -0.34 0.07 -0.02 -0.04 1.22 0.90 1t6mB1 MET 223 H -0.19 0.54 -0.09 -0.55 8.47 8.18 1t6mB1 MET 223 HA -0.10 0.08 0.50 -0.75 4.52 4.24 1t6mB1 MET 223 HB2 -0.09 0.05 0.16 -0.04 2.15 2.22 1t6mB1 MET 223 HB3 -0.07 -0.11 0.02 -0.04 2.03 1.84 1t6mB1 MET 223 HG2 -0.07 -0.00 0.15 -0.04 2.63 2.67 1t6mB1 MET 223 HG3 -0.10 0.22 0.15 -0.04 2.56 2.79 1t6mB1 MET 223 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.93 1t6mB1 ASN 224 H -0.13 0.57 -0.19 -0.55 8.53 8.23 1t6mB1 ASN 224 HA -0.06 0.01 0.45 -0.75 4.76 4.41 1t6mB1 ASN 224 HB2 -0.09 0.11 0.10 -0.04 2.88 2.95 1t6mB1 ASN 224 HB3 -0.05 -0.10 0.10 -0.04 2.79 2.69 1t6mB1 ASN 224 HD21 -0.05 -0.08 -0.02 -0.04 7.03 6.85 1t6mB1 ASN 224 HD22 -0.06 -0.04 -0.06 -0.04 7.74 7.54 1t6mB1 ASN 225 H -0.17 0.32 -0.75 -0.55 8.53 7.38 1t6mB1 ASN 225 HA -0.05 0.05 0.80 -0.75 4.76 4.81 1t6mB1 ASN 225 HB2 -0.12 0.07 -0.02 -0.04 2.88 2.77 1t6mB1 ASN 225 HB3 -0.18 0.08 0.12 -0.04 2.79 2.78 1t6mB1 ASN 225 HD21 -0.02 -0.09 -0.02 -0.04 7.03 6.86 1t6mB1 ASN 225 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.68 1t6mB1 SER 226 H -0.05 0.24 -0.29 -0.55 8.46 7.82 1t6mB1 SER 226 HA -0.04 0.19 0.24 -0.75 4.49 4.12 1t6mB1 SER 226 HB2 -0.01 0.02 0.02 -0.04 3.95 3.94 1t6mB1 SER 226 HB3 -0.04 0.14 0.14 -0.04 3.93 4.13 1t6mB1 GLU 227 H -0.00 0.04 -0.31 -0.55 8.60 7.77 1t6mB1 GLU 227 HA 0.03 0.32 0.91 -0.75 4.29 4.78 1t6mB1 GLU 227 HB2 0.01 -0.03 0.04 -0.04 2.09 2.06 1t6mB1 GLU 227 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 1t6mB1 GLU 227 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 1t6mB1 GLU 227 HG3 0.02 0.01 0.06 -0.04 2.34 2.38 1t6mB1 ASP 228 H 0.03 0.51 -0.34 -0.55 8.40 8.04 1t6mB1 ASP 228 HA 0.04 -0.03 0.62 -0.75 4.63 4.51 1t6mB1 ASP 228 HB2 0.03 -0.04 0.07 -0.04 2.71 2.73 1t6mB1 ASP 228 HB3 0.07 0.23 0.20 -0.04 2.70 3.15 1t6mB1 LEU 229 H 0.05 0.18 0.16 -0.55 8.37 8.21 1t6mB1 LEU 229 HA 0.07 0.22 0.21 -0.75 4.35 4.09 1t6mB1 LEU 229 HB2 0.05 -0.02 0.13 -0.04 1.64 1.76 1t6mB1 LEU 229 HB3 0.06 -0.03 0.06 -0.04 1.64 1.68 1t6mB1 LEU 229 HG 0.07 -0.00 0.07 -0.04 1.64 1.73 1t6mB1 LEU 229 HD13 0.05 0.07 -0.13 -0.04 0.93 0.88 1t6mB1 LEU 229 HD23 0.04 -0.00 0.05 -0.04 0.89 0.94 1t6mB1 ASN 230 H 0.05 0.04 -0.19 -0.55 8.53 7.89 1t6mB1 ASN 230 HA 0.03 0.21 0.93 -0.75 4.76 5.18 1t6mB1 ASN 230 HB2 0.01 0.28 0.40 -0.04 2.88 3.52 1t6mB1 ASN 230 HB3 0.03 -0.03 0.06 -0.04 2.79 2.80 1t6mB1 ASN 230 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 1t6mB1 ASN 230 HD22 -0.00 0.20 0.07 -0.04 7.74 7.97 1t6mB1 HIS 231 H 0.06 0.43 -0.43 -0.55 8.41 7.93 1t6mB1 HIS 231 HA -0.25 0.15 0.88 -0.75 4.63 4.66 1t6mB1 HIS 231 HB2 -0.10 -0.14 -0.21 -0.04 3.26 2.78 1t6mB1 HIS 231 HB3 -0.07 0.19 0.02 -0.04 3.20 3.30 1t6mB1 HIS 231 HD2 -1.07 0.28 -0.46 -0.04 6.97 5.67 1t6mB1 HIS 231 HE1 -0.15 -0.04 -0.11 -0.04 7.75 7.40 1t6mB1 LEU 232 H -0.37 0.53 0.25 -0.55 8.37 8.24 1t6mB1 LEU 232 HA -0.52 0.20 0.59 -0.75 4.35 3.86 1t6mB1 LEU 232 HB2 -0.50 0.07 0.15 -0.04 1.64 1.32 1t6mB1 LEU 232 HB3 -0.60 -0.13 0.07 -0.04 1.64 0.95 1t6mB1 LEU 232 HG -1.20 -0.02 -0.13 -0.04 1.64 0.26 1t6mB1 LEU 232 HD13 -1.56 0.03 -0.05 -0.04 0.93 -0.69 1t6mB1 LEU 232 HD23 -0.77 -0.02 -0.10 -0.04 0.89 -0.04 1t6mB1 TYR 233 H -0.34 0.34 0.21 -0.55 8.29 7.95 1t6mB1 TYR 233 HA -0.21 0.24 0.95 -0.75 4.56 4.79 1t6mB1 TYR 233 HB2 -0.15 0.01 0.14 -0.04 3.06 3.01 1t6mB1 TYR 233 HB3 -0.13 -0.00 -0.04 -0.04 2.98 2.76 1t6mB1 TYR 233 HD2 -0.16 0.06 -0.08 -0.04 7.15 6.93 1t6mB1 TYR 233 HE2 -0.30 0.02 -0.11 -0.04 6.85 6.42 1t6mB1 ILE 234 H -0.16 0.66 0.32 -0.55 8.25 8.52 1t6mB1 ILE 234 HA 0.05 0.27 1.01 -0.75 4.18 4.76 1t6mB1 ILE 234 HB -0.03 -0.07 0.08 -0.04 1.89 1.83 1t6mB1 ILE 234 HG12 0.09 -0.03 -0.13 -0.04 1.49 1.37 1t6mB1 ILE 234 HG13 -0.09 0.09 -0.17 -0.04 1.21 1.00 1t6mB1 ILE 234 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.83 1t6mB1 ILE 234 HD13 -0.46 -0.06 -0.38 -0.04 0.88 -0.07 1t6mB1 ASN 235 H -0.00 0.82 0.30 -0.55 8.53 9.10 1t6mB1 ASN 235 HA 0.08 0.07 0.96 -0.75 4.76 5.12 1t6mB1 ASN 235 HB2 0.02 0.04 -0.21 -0.04 2.88 2.69 1t6mB1 ASN 235 HB3 0.01 -0.01 0.08 -0.04 2.79 2.82 1t6mB1 ASN 235 HD21 -0.02 0.29 0.10 -0.04 7.03 7.35 1t6mB1 ASN 235 HD22 -0.02 0.08 -0.15 -0.04 7.74 7.60 1t6mB1 PHE 236 H 0.37 0.64 0.29 -0.55 8.34 9.10 1t6mB1 PHE 236 HA 0.06 0.10 0.91 -0.75 4.62 4.94 1t6mB1 PHE 236 HB2 0.06 0.11 0.25 -0.04 3.15 3.52 1t6mB1 PHE 236 HB3 -0.02 -0.09 0.02 -0.04 3.06 2.93 1t6mB1 PHE 236 HD2 0.06 0.09 -0.07 -0.04 7.28 7.31 1t6mB1 PHE 236 HE2 0.34 -0.04 -0.13 -0.04 7.38 7.52 1t6mB1 PHE 236 HZ 0.45 -0.00 -0.12 -0.04 7.32 7.61 1t6mB1 THR 237 H 0.07 0.60 0.30 -0.55 8.28 8.69 1t6mB1 THR 237 HA 0.03 0.18 0.68 -0.75 4.39 4.53 1t6mB1 THR 237 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 1t6mB1 THR 237 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 1t6mB1 SER 238 H 0.10 0.08 -0.10 -0.55 8.46 8.00 1t6mB1 SER 238 HA 0.10 0.01 0.42 -0.75 4.49 4.26 1t6mB1 SER 238 HB2 -0.15 0.03 -0.12 -0.04 3.95 3.66 1t6mB1 SER 238 HB3 0.08 -0.07 -0.02 -0.04 3.93 3.88 1t6mB1 LEU 239 H 0.14 0.18 0.18 -0.55 8.37 8.32 1t6mB1 LEU 239 HA 0.06 0.07 0.77 -0.75 4.35 4.49 1t6mB1 LEU 239 HB2 -0.10 0.07 -0.08 -0.04 1.64 1.50 1t6mB1 LEU 239 HB3 -0.14 -0.02 0.05 -0.04 1.64 1.50 1t6mB1 LEU 239 HG -0.28 0.08 0.02 -0.04 1.64 1.42 1t6mB1 LEU 239 HD13 -0.08 -0.02 0.10 -0.04 0.93 0.88 1t6mB1 LEU 239 HD23 -0.63 -0.01 -0.08 -0.04 0.89 0.13 1t6mB1 SER 240 H 0.19 -0.07 0.17 -0.55 8.46 8.21 1t6mB1 SER 240 HA 0.27 0.09 0.45 -0.75 4.49 4.55 1t6mB1 SER 240 HB2 0.27 0.05 0.13 -0.04 3.95 4.36 1t6mB1 SER 240 HB3 0.29 -0.02 0.09 -0.04 3.93 4.24 1t6mB1 SER 241 H 0.27 0.13 0.23 -0.55 8.46 8.54 1t6mB1 SER 241 HA 0.17 0.18 0.50 -0.75 4.49 4.59 1t6mB1 SER 241 HB2 0.14 0.08 0.32 -0.04 3.95 4.46 1t6mB1 SER 241 HB3 0.21 -0.01 0.25 -0.04 3.93 4.34 1t6mB1 GLY 242 H 0.01 0.81 0.31 -0.55 8.43 9.02 1t6mB1 GLY 242 HA2 0.06 0.13 0.77 -0.51 4.01 4.47 1t6mB1 GLY 242 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 1t6mB1 GLY 243 H -0.67 0.03 -0.23 -0.55 8.43 7.01 1t6mB1 GLY 243 HA2 -2.39 0.02 0.13 -0.51 4.01 1.26 1t6mB1 GLY 243 HA3 -1.52 0.13 0.39 -0.51 4.01 2.50 1t6mB1 THR 244 H -0.32 0.11 0.08 -0.55 8.28 7.59 1t6mB1 THR 244 HA -0.12 -0.02 0.44 -0.75 4.39 3.94 1t6mB1 THR 244 HB 0.04 0.03 0.09 -0.04 4.32 4.44 1t6mB1 THR 244 HG23 0.08 -0.00 0.08 -0.04 1.22 1.33 1t6mB1 ALA 245 H -0.13 0.14 0.34 -0.55 8.40 8.21 1t6mB1 ALA 245 HA 0.35 0.02 0.16 -0.75 4.34 4.12 1t6mB1 ALA 245 HB3 0.05 0.05 0.16 -0.04 1.41 1.63 1t6mB1 TRP 246 H 0.35 0.24 0.06 -0.55 7.97 8.07 1t6mB1 TRP 246 HA -0.48 0.12 0.71 -0.75 4.62 4.21 1t6mB1 TRP 246 HB2 -0.37 0.02 0.16 -0.04 3.23 3.00 1t6mB1 TRP 246 HB3 -0.87 0.03 0.25 -0.04 3.23 2.61 1t6mB1 TRP 246 HD1 -0.09 0.02 0.04 -0.04 7.22 7.15 1t6mB1 TRP 246 HE1 -0.01 0.02 0.00 -0.04 10.20 10.17 1t6mB1 TRP 246 HE3 -0.16 -0.26 -0.18 -0.04 7.59 6.95 1t6mB1 TRP 246 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 1t6mB1 TRP 246 HZ3 -0.07 0.01 -0.09 -0.04 7.13 6.94 1t6mB1 TRP 246 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 1t6mB1 ASN 247 H -0.24 0.20 -0.46 -0.55 8.53 7.48 1t6mB1 ASN 247 HA -0.74 0.16 0.57 -0.75 4.76 4.00 1t6mB1 ASN 247 HB2 0.08 0.01 0.20 -0.04 2.88 3.14 1t6mB1 ASN 247 HB3 -0.10 0.12 -0.04 -0.04 2.79 2.73 1t6mB1 ASN 247 HD21 -0.02 0.15 -0.12 -0.04 7.03 7.01 1t6mB1 ASN 247 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 1t6mB1 SER 248 H -0.19 0.06 0.08 -0.55 8.46 7.87 1t6mB1 SER 248 HA -0.03 0.25 0.80 -0.75 4.49 4.75 1t6mB1 SER 248 HB2 0.03 0.18 0.24 -0.04 3.95 4.35 1t6mB1 SER 248 HB3 -0.11 0.08 0.18 -0.04 3.93 4.05 1t6mB1 PRO 249 HA 0.39 0.16 0.50 -0.51 4.44 4.98 1t6mB1 PRO 249 HB2 0.45 0.14 0.10 -0.04 2.28 2.93 1t6mB1 PRO 249 HB3 0.35 -0.02 0.10 -0.04 2.02 2.40 1t6mB1 PRO 249 HG2 0.28 0.11 -0.05 -0.04 2.03 2.33 1t6mB1 PRO 249 HG3 0.29 0.05 0.09 -0.04 2.03 2.43 1t6mB1 PRO 249 HD2 0.19 0.15 0.23 -0.04 3.68 4.21 1t6mB1 PRO 249 HD3 0.14 0.12 0.30 -0.04 3.65 4.17 1t6mB1 TYR 250 H 0.36 0.19 -0.18 -0.55 8.29 8.12 1t6mB1 TYR 250 HA -0.21 0.09 0.40 -0.75 4.56 4.08 1t6mB1 TYR 250 HB2 -0.21 0.07 0.01 -0.04 3.06 2.89 1t6mB1 TYR 250 HB3 -0.09 -0.05 -0.00 -0.04 2.98 2.79 1t6mB1 TYR 250 HD2 -1.05 -0.02 -0.15 -0.04 7.15 5.89 1t6mB1 TYR 250 HE2 -0.11 0.01 -0.08 -0.04 6.85 6.63 1t6mB1 TYR 251 H 0.14 0.06 -0.24 -0.55 8.29 7.70 1t6mB1 TYR 251 HA -0.19 0.09 0.35 -0.75 4.56 4.06 1t6mB1 TYR 251 HB2 -0.14 -0.02 0.05 -0.04 3.06 2.90 1t6mB1 TYR 251 HB3 -0.29 -0.02 0.02 -0.04 2.98 2.66 1t6mB1 TYR 251 HD2 -0.36 -0.03 -0.13 -0.04 7.15 6.60 1t6mB1 TYR 251 HE2 0.01 -0.03 0.01 -0.04 6.85 6.80 1t6mB1 TYR 252 H 0.04 0.52 -0.12 -0.55 8.29 8.19 1t6mB1 TYR 252 HA 0.09 0.04 0.52 -0.75 4.56 4.46 1t6mB1 TYR 252 HB2 0.14 0.09 0.14 -0.04 3.06 3.39 1t6mB1 TYR 252 HB3 0.15 -0.01 0.02 -0.04 2.98 3.10 1t6mB1 TYR 252 HD2 0.24 0.03 -0.14 -0.04 7.15 7.24 1t6mB1 TYR 252 HE2 0.16 0.07 0.00 -0.04 6.85 7.04 1t6mB1 ALA 253 H 0.04 0.61 -0.10 -0.55 8.40 8.40 1t6mB1 ALA 253 HA -0.09 -0.04 0.45 -0.75 4.34 3.90 1t6mB1 ALA 253 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 1t6mB1 SER 254 H -0.78 0.40 -0.33 -0.55 8.46 7.20 1t6mB1 SER 254 HA -2.74 0.03 0.43 -0.75 4.49 1.45 1t6mB1 SER 254 HB2 -0.80 -0.06 0.10 -0.04 3.95 3.14 1t6mB1 SER 254 HB3 -1.15 0.06 0.11 -0.04 3.93 2.91 1t6mB1 TYR 255 H -0.31 0.28 -0.38 -0.55 8.29 7.34 1t6mB1 TYR 255 HA -0.22 0.16 0.90 -0.75 4.56 4.64 1t6mB1 TYR 255 HB2 -0.09 0.07 0.15 -0.04 3.06 3.15 1t6mB1 TYR 255 HB3 -0.01 -0.05 0.01 -0.04 2.98 2.90 1t6mB1 TYR 255 HD2 -0.44 0.12 0.03 -0.04 7.15 6.82 1t6mB1 TYR 255 HE2 -0.50 -0.03 -0.01 -0.04 6.85 6.27 1t6mB1 ILE 256 H 0.00 0.64 0.24 -0.55 8.25 8.58 1t6mB1 ILE 256 HA 0.02 0.00 0.40 -0.75 4.18 3.84 1t6mB1 ILE 256 HB 0.01 -0.01 0.09 -0.04 1.89 1.93 1t6mB1 ILE 256 HG12 -0.17 -0.04 0.03 -0.04 1.49 1.26 1t6mB1 ILE 256 HG13 0.23 -0.00 0.08 -0.04 1.21 1.48 1t6mB1 ILE 256 HG23 -0.03 0.04 -0.08 -0.04 0.93 0.81 1t6mB1 ILE 256 HD13 -0.05 0.00 -0.03 -0.04 0.88 0.76 1t6mB1 ASN 257 H -0.24 0.48 0.03 -0.55 8.53 8.25 1t6mB1 ASN 257 HA -0.02 -0.04 0.35 -0.75 4.76 4.29 1t6mB1 ASN 257 HB2 -0.44 0.22 0.15 -0.04 2.88 2.77 1t6mB1 ASN 257 HB3 0.14 -0.09 0.03 -0.04 2.79 2.84 1t6mB1 ASN 257 HD21 0.35 0.39 0.04 -0.04 7.03 7.77 1t6mB1 ASN 257 HD22 0.80 0.00 0.04 -0.04 7.74 8.53 1t6mB1 PRO 258 HA 0.01 0.24 0.52 -0.51 4.44 4.70 1t6mB1 PRO 258 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.20 1t6mB1 PRO 258 HB3 0.07 0.01 -0.07 -0.04 2.02 1.98 1t6mB1 PRO 258 HG2 -0.12 0.07 0.04 -0.04 2.03 1.98 1t6mB1 PRO 258 HG3 -0.13 0.04 0.05 -0.04 2.03 1.95 1t6mB1 PRO 258 HD2 -0.33 0.00 -0.62 -0.04 3.68 2.69 1t6mB1 PRO 258 HD3 -0.48 0.08 -0.01 -0.04 3.65 3.21 1t6mB1 GLU 259 H -0.03 0.49 -0.22 -0.55 8.60 8.29 1t6mB1 GLU 259 HA 0.01 0.02 0.53 -0.75 4.29 4.10 1t6mB1 GLU 259 HB2 0.05 0.18 0.15 -0.04 2.09 2.43 1t6mB1 GLU 259 HB3 0.00 0.01 0.10 -0.04 1.99 2.06 1t6mB1 GLU 259 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.28 1t6mB1 GLU 259 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.20 1t6mB1 ILE 260 H -0.02 0.63 -0.00 -0.55 8.25 8.30 1t6mB1 ILE 260 HA -0.03 0.03 0.47 -0.75 4.18 3.90 1t6mB1 ILE 260 HB -0.02 0.07 0.08 -0.04 1.89 1.98 1t6mB1 ILE 260 HG12 -0.04 0.19 0.13 -0.04 1.49 1.73 1t6mB1 ILE 260 HG13 -0.03 -0.05 -0.02 -0.04 1.21 1.07 1t6mB1 ILE 260 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.73 1t6mB1 ILE 260 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.73 1t6mB1 ALA 261 H -0.02 0.54 -0.17 -0.55 8.40 8.20 1t6mB1 ALA 261 HA -0.04 0.02 0.34 -0.75 4.34 3.91 1t6mB1 ALA 261 HB3 -0.04 0.00 -0.21 -0.04 1.41 1.12 1t6mB1 ASN 262 H -0.01 0.59 -0.22 -0.55 8.53 8.34 1t6mB1 ASN 262 HA -0.01 -0.00 0.46 -0.75 4.76 4.46 1t6mB1 ASN 262 HB2 -0.00 0.11 0.16 -0.04 2.88 3.10 1t6mB1 ASN 262 HB3 -0.00 0.05 0.11 -0.04 2.79 2.91 1t6mB1 ASN 262 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1t6mB1 ASN 262 HD22 0.01 0.00 0.01 -0.04 7.74 7.71 1t6mB1 ASP 263 H -0.02 0.49 -0.15 -0.55 8.40 8.18 1t6mB1 ASP 263 HA -0.02 -0.01 0.40 -0.75 4.63 4.24 1t6mB1 ASP 263 HB2 -0.02 0.14 0.21 -0.04 2.71 3.00 1t6mB1 ASP 263 HB3 -0.03 -0.01 -0.06 -0.04 2.70 2.56 1t6mB1 ILE 264 H -0.03 0.51 -0.21 -0.55 8.25 7.97 1t6mB1 ILE 264 HA -0.03 0.04 0.43 -0.75 4.18 3.86 1t6mB1 ILE 264 HB -0.04 0.07 0.08 -0.04 1.89 1.95 1t6mB1 ILE 264 HG12 -0.04 0.22 -0.02 -0.04 1.49 1.61 1t6mB1 ILE 264 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.97 1t6mB1 ILE 264 HG23 -0.04 0.00 -0.24 -0.04 0.93 0.61 1t6mB1 ILE 264 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 1t6mB1 LYS 265 H -0.03 0.57 -0.09 -0.55 8.42 8.32 1t6mB1 LYS 265 HA -0.02 0.02 0.40 -0.75 4.32 3.96 1t6mB1 LYS 265 HB2 -0.02 0.04 0.14 -0.04 1.87 1.98 1t6mB1 LYS 265 HB3 -0.01 0.07 0.20 -0.04 1.79 2.00 1t6mB1 LYS 265 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.31 1t6mB1 LYS 265 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1t6mB1 LYS 265 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1t6mB1 LYS 265 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1t6mB1 LYS 265 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1t6mB1 LYS 265 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1t6mB1 GLN 266 H -0.02 0.52 -0.26 -0.55 8.47 8.16 1t6mB1 GLN 266 HA -0.01 0.03 0.36 -0.75 4.36 3.98 1t6mB1 GLN 266 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 1t6mB1 GLN 266 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.90 1t6mB1 GLN 266 HG2 -0.01 0.31 0.05 -0.04 2.40 2.72 1t6mB1 GLN 266 HG3 -0.01 -0.11 -0.03 -0.04 2.39 2.21 1t6mB1 GLN 266 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 1t6mB1 GLN 266 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1t6mB1 LYS 267 H -0.02 0.37 -0.16 -0.55 8.42 8.06 1t6mB1 LYS 267 HA -0.02 0.00 0.51 -0.75 4.32 4.06 1t6mB1 LYS 267 HB2 -0.02 0.07 0.14 -0.04 1.87 2.01 1t6mB1 LYS 267 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 1t6mB1 LYS 267 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.40 1t6mB1 LYS 267 HG3 -0.03 -0.07 -0.00 -0.04 1.46 1.32 1t6mB1 LYS 267 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.53 1t6mB1 LYS 267 HD3 -0.03 0.10 -0.38 -0.04 1.68 1.33 1t6mB1 LYS 267 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1t6mB1 LYS 267 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1t6mB1 ASN 268 H -0.02 0.37 -0.24 -0.55 8.53 8.10 1t6mB1 ASN 268 HA -0.02 0.07 0.28 -0.75 4.76 4.34 1t6mB1 ASN 268 HB2 -0.01 0.05 -0.07 -0.04 2.88 2.81 1t6mB1 ASN 268 HB3 -0.01 0.04 -0.01 -0.04 2.79 2.77 1t6mB1 ASN 268 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.94 1t6mB1 ASN 268 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1t6mB1 PRO 269 HA -0.02 0.07 0.37 -0.51 4.44 4.34 1t6mB1 PRO 269 HB2 -0.04 -0.03 -0.03 -0.04 2.28 2.14 1t6mB1 PRO 269 HB3 -0.04 0.00 0.06 -0.04 2.02 2.00 1t6mB1 PRO 269 HG2 -0.03 0.02 -0.08 -0.04 2.03 1.90 1t6mB1 PRO 269 HG3 -0.04 -0.02 -0.02 -0.04 2.03 1.92 1t6mB1 PRO 269 HD2 -0.03 0.22 0.15 -0.04 3.68 3.98 1t6mB1 PRO 269 HD3 -0.03 -0.01 -0.06 -0.04 3.65 3.51 1t6mB1 THR 270 H -0.02 0.10 0.21 -0.55 8.28 8.01 1t6mB1 THR 270 HA -0.00 0.22 0.84 -0.75 4.39 4.69 1t6mB1 THR 270 HB 0.01 0.01 0.17 -0.04 4.32 4.46 1t6mB1 THR 270 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 1t6mB1 ARG 271 H -0.03 0.09 -0.09 -0.55 8.46 7.87 1t6mB1 ARG 271 HA 0.01 0.13 0.56 -0.75 4.34 4.28 1t6mB1 ARG 271 HB2 0.00 0.13 -0.20 -0.04 1.90 1.79 1t6mB1 ARG 271 HB3 -0.05 -0.01 -0.10 -0.04 1.80 1.59 1t6mB1 ARG 271 HG2 -0.01 -0.25 -0.13 -0.04 1.67 1.24 1t6mB1 ARG 271 HG3 0.05 0.26 0.09 -0.04 1.67 2.03 1t6mB1 ARG 271 HD2 0.01 0.06 0.03 -0.04 3.22 3.28 1t6mB1 ARG 271 HD3 -0.09 0.05 -0.15 -0.04 3.22 2.99 1t6mB1 VAL 272 H 0.02 0.03 0.16 -0.55 8.24 7.90 1t6mB1 VAL 272 HA -0.06 0.12 0.73 -0.75 4.13 4.17 1t6mB1 VAL 272 HB -0.03 0.01 -0.22 -0.04 2.12 1.84 1t6mB1 VAL 272 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1t6mB1 VAL 272 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 1t6mB1 GLY 273 H 0.07 -0.03 0.15 -0.55 8.43 8.08 1t6mB1 GLY 273 HA2 0.14 0.17 0.36 -0.51 4.01 4.16 1t6mB1 GLY 273 HA3 0.07 0.11 0.57 -0.51 4.01 4.25 1t6mB1 TRP 274 H 0.23 0.70 0.38 -0.55 7.97 8.73 1t6mB1 TRP 274 HA 0.01 0.20 0.85 -0.75 4.62 4.92 1t6mB1 TRP 274 HB2 -0.02 -0.06 0.31 -0.04 3.23 3.42 1t6mB1 TRP 274 HB3 -0.02 -0.09 0.00 -0.04 3.23 3.07 1t6mB1 TRP 274 HD1 0.06 -0.04 -0.37 -0.04 7.22 6.83 1t6mB1 TRP 274 HE1 0.09 0.46 -0.07 -0.04 10.20 10.65 1t6mB1 TRP 274 HE3 0.01 -0.09 -0.11 -0.04 7.59 7.36 1t6mB1 TRP 274 HZ2 0.11 -0.07 -0.59 -0.04 7.44 6.85 1t6mB1 TRP 274 HZ3 -0.04 -0.06 -0.13 -0.04 7.13 6.85 1t6mB1 TRP 274 HH2 -0.05 -0.05 -0.16 -0.04 7.19 6.88 1t6mB1 VAL 275 H 0.07 0.60 0.20 -0.55 8.24 8.57 1t6mB1 VAL 275 HA 0.00 0.27 0.78 -0.75 4.13 4.43 1t6mB1 VAL 275 HB -0.00 -0.04 0.06 -0.04 2.12 2.09 1t6mB1 VAL 275 HG13 -0.00 -0.03 -0.18 -0.04 0.97 0.72 1t6mB1 VAL 275 HG23 0.02 0.05 -0.34 -0.04 0.95 0.64 1t6mB1 ILE 276 H -0.12 0.69 0.35 -0.55 8.25 8.62 1t6mB1 ILE 276 HA -0.09 0.09 0.46 -0.75 4.18 3.88 1t6mB1 ILE 276 HB -0.65 -0.09 0.05 -0.04 1.89 1.15 1t6mB1 ILE 276 HG12 -0.39 0.15 -0.21 -0.04 1.49 1.00 1t6mB1 ILE 276 HG13 -0.83 -0.03 -0.21 -0.04 1.21 0.10 1t6mB1 ILE 276 HG23 -0.07 -0.03 -0.44 -0.04 0.93 0.34 1t6mB1 ILE 276 HD13 -0.04 0.01 -0.40 -0.04 0.88 0.42 1t6mB1 GLN 277 H 0.02 0.79 0.35 -0.55 8.47 9.08 1t6mB1 GLN 277 HA 0.09 0.03 0.97 -0.75 4.36 4.70 1t6mB1 GLN 277 HB2 0.13 0.05 0.05 -0.04 2.15 2.34 1t6mB1 GLN 277 HB3 0.07 0.01 -0.15 -0.04 2.02 1.91 1t6mB1 GLN 277 HG2 0.06 0.15 0.14 -0.04 2.40 2.70 1t6mB1 GLN 277 HG3 0.10 -0.09 -0.15 -0.04 2.39 2.22 1t6mB1 GLN 277 HE21 0.37 -0.07 0.01 -0.04 6.97 7.23 1t6mB1 GLN 277 HE22 0.27 0.43 -0.27 -0.04 7.69 8.09 1t6mB1 ASP 278 H 0.17 0.10 0.13 -0.55 8.40 8.25 1t6mB1 ASP 278 HA 0.13 0.18 0.90 -0.75 4.63 5.09 1t6mB1 ASP 278 HB2 0.28 -0.03 0.11 -0.04 2.71 3.02 1t6mB1 ASP 278 HB3 0.32 0.08 0.10 -0.04 2.70 3.16 1t6mB1 TYR 279 H -0.15 0.88 0.40 -0.55 8.29 8.87 1t6mB1 TYR 279 HA 0.18 -0.10 0.41 -0.75 4.56 4.30 1t6mB1 TYR 279 HB2 0.49 0.03 -0.27 -0.04 3.06 3.27 1t6mB1 TYR 279 HB3 0.46 -0.01 0.01 -0.04 2.98 3.39 1t6mB1 TYR 279 HD2 0.23 -0.02 -0.19 -0.04 7.15 7.13 1t6mB1 TYR 279 HE2 0.18 0.01 -0.29 -0.04 6.85 6.71 1t6mB1 ILE 280 H 0.13 0.06 -0.02 -0.55 8.25 7.87 1t6mB1 ILE 280 HA 0.16 0.10 0.70 -0.75 4.18 4.39 1t6mB1 ILE 280 HB -0.02 0.04 0.07 -0.04 1.89 1.94 1t6mB1 ILE 280 HG12 -0.36 -0.01 -0.13 -0.04 1.49 0.94 1t6mB1 ILE 280 HG13 -0.71 -0.00 0.08 -0.04 1.21 0.53 1t6mB1 ILE 280 HG23 0.07 -0.03 0.06 -0.04 0.93 0.99 1t6mB1 ILE 280 HD13 -0.56 0.05 -0.04 -0.04 0.88 0.30 1t6mB1 ASN 281 H 0.15 0.41 0.32 -0.55 8.53 8.86 1t6mB1 ASN 281 HA 0.08 0.09 0.41 -0.75 4.76 4.59 1t6mB1 ASN 281 HB2 0.01 -0.06 0.12 -0.04 2.88 2.90 1t6mB1 ASN 281 HB3 0.12 0.07 -0.14 -0.04 2.79 2.80 1t6mB1 ASN 281 HD21 -1.71 0.03 -0.05 -0.04 7.03 5.25 1t6mB1 ASN 281 HD22 -0.21 -0.04 -0.12 -0.04 7.74 7.33 1t6mB1 GLU 282 H 0.00 0.15 0.08 -0.55 8.60 8.29 1t6mB1 GLU 282 HA 0.11 0.25 0.79 -0.75 4.29 4.68 1t6mB1 GLU 282 HB2 0.09 0.01 0.11 -0.04 2.09 2.26 1t6mB1 GLU 282 HB3 0.21 0.07 0.12 -0.04 1.99 2.35 1t6mB1 GLU 282 HG2 0.12 -0.02 -0.22 -0.04 2.34 2.18 1t6mB1 GLU 282 HG3 0.10 -0.04 -0.00 -0.04 2.34 2.35 1t6mB1 LYS 283 H -0.39 0.01 -0.42 -0.55 8.42 7.06 1t6mB1 LYS 283 HA -0.16 0.13 0.30 -0.75 4.32 3.83 1t6mB1 LYS 283 HB2 -1.22 -0.02 0.06 -0.04 1.87 0.64 1t6mB1 LYS 283 HB3 -0.52 0.04 -0.10 -0.04 1.79 1.17 1t6mB1 LYS 283 HG2 -0.17 0.05 -0.04 -0.04 1.46 1.26 1t6mB1 LYS 283 HG3 -0.24 -0.11 -0.03 -0.04 1.46 1.03 1t6mB1 LYS 283 HD2 -0.58 0.01 -0.04 -0.04 1.69 1.04 1t6mB1 LYS 283 HD3 -0.17 0.02 -0.04 -0.04 1.68 1.45 1t6mB1 LYS 283 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 1t6mB1 LYS 283 HE3 -0.09 -0.04 -0.03 -0.04 2.99 2.79 1t6mB1 TRP 284 H -0.85 0.07 0.01 -0.55 7.97 6.66 1t6mB1 TRP 284 HA -0.04 0.15 0.83 -0.75 4.62 4.80 1t6mB1 TRP 284 HB2 -0.07 0.05 -0.03 -0.04 3.23 3.14 1t6mB1 TRP 284 HB3 -0.12 0.04 0.09 -0.04 3.23 3.20 1t6mB1 TRP 284 HD1 -0.00 0.01 0.02 -0.04 7.22 7.20 1t6mB1 TRP 284 HE1 0.05 0.13 0.04 -0.04 10.20 10.39 1t6mB1 TRP 284 HE3 -0.20 0.05 -0.03 -0.04 7.59 7.37 1t6mB1 TRP 284 HZ2 -0.06 0.03 -0.08 -0.04 7.44 7.29 1t6mB1 TRP 284 HZ3 -0.52 -0.02 -0.04 -0.04 7.13 6.52 1t6mB1 TRP 284 HH2 -1.37 -0.05 -0.05 -0.04 7.19 5.67 1t6mB1 SER 285 H 0.14 0.07 0.10 -0.55 8.46 8.22 1t6mB1 SER 285 HA 0.06 0.08 -0.46 -0.75 4.49 3.42 1t6mB1 SER 285 HB2 0.05 0.01 0.03 -0.04 3.95 3.99 1t6mB1 SER 285 HB3 0.05 -0.01 0.14 -0.04 3.93 4.07 1t6mB1 PRO 286 HA 0.00 0.04 0.46 -0.51 4.44 4.43 1t6mB1 PRO 286 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.16 1t6mB1 PRO 286 HB3 0.00 0.04 0.07 -0.04 2.02 2.08 1t6mB1 PRO 286 HG2 0.01 0.08 0.17 -0.04 2.03 2.24 1t6mB1 PRO 286 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1t6mB1 PRO 286 HD2 0.05 -0.01 0.12 -0.04 3.68 3.80 1t6mB1 PRO 286 HD3 0.03 0.09 0.15 -0.04 3.65 3.88 1t6mB1 LEU 287 H -0.07 0.07 0.26 -0.55 8.37 8.08 1t6mB1 LEU 287 HA -0.08 0.17 0.65 -0.75 4.35 4.34 1t6mB1 LEU 287 HB2 -0.36 -0.08 0.21 -0.04 1.64 1.36 1t6mB1 LEU 287 HB3 -0.88 -0.11 0.09 -0.04 1.64 0.70 1t6mB1 LEU 287 HG -0.02 0.26 0.11 -0.04 1.64 1.95 1t6mB1 LEU 287 HD13 0.06 -0.02 0.05 -0.04 0.93 0.97 1t6mB1 LEU 287 HD23 0.03 0.09 -0.02 -0.04 0.89 0.94 1t6mB1 LEU 288 H -0.06 0.20 0.14 -0.55 8.37 8.10 1t6mB1 LEU 288 HA -0.09 0.08 0.31 -0.75 4.35 3.89 1t6mB1 LEU 288 HB2 0.02 0.17 0.13 -0.04 1.64 1.93 1t6mB1 LEU 288 HB3 0.07 -0.07 0.15 -0.04 1.64 1.76 1t6mB1 LEU 288 HG 0.00 0.02 -0.24 -0.04 1.64 1.39 1t6mB1 LEU 288 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1t6mB1 LEU 288 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 1t6mB1 TYR 289 H -0.12 0.10 0.01 -0.55 8.29 7.73 1t6mB1 TYR 289 HA -0.18 0.07 0.41 -0.75 4.56 4.11 1t6mB1 TYR 289 HB2 -0.29 0.16 0.03 -0.04 3.06 2.92 1t6mB1 TYR 289 HB3 -0.15 -0.05 0.10 -0.04 2.98 2.83 1t6mB1 TYR 289 HD2 -0.45 0.04 0.02 -0.04 7.15 6.72 1t6mB1 TYR 289 HE2 -0.93 0.03 0.10 -0.04 6.85 6.01 1t6mB1 GLN 290 H -1.08 0.03 -0.29 -0.55 8.47 6.58 1t6mB1 GLN 290 HA -0.31 0.12 0.46 -0.75 4.36 3.89 1t6mB1 GLN 290 HB2 -0.44 -0.03 0.09 -0.04 2.15 1.73 1t6mB1 GLN 290 HB3 -0.28 0.10 0.11 -0.04 2.02 1.91 1t6mB1 GLN 290 HG2 0.02 0.02 -0.19 -0.04 2.40 2.21 1t6mB1 GLN 290 HG3 0.27 0.05 0.03 -0.04 2.39 2.70 1t6mB1 GLN 290 HE21 0.21 -0.03 0.01 -0.04 6.97 7.11 1t6mB1 GLN 290 HE22 0.30 0.04 -0.00 -0.04 7.69 7.98 1t6mB1 GLU 291 H -0.22 0.42 -0.10 -0.55 8.60 8.15 1t6mB1 GLU 291 HA -0.08 0.03 0.38 -0.75 4.29 3.87 1t6mB1 GLU 291 HB2 -0.10 0.04 0.11 -0.04 2.09 2.10 1t6mB1 GLU 291 HB3 -0.07 -0.02 -0.02 -0.04 1.99 1.84 1t6mB1 GLU 291 HG2 -0.10 0.18 0.01 -0.04 2.34 2.39 1t6mB1 GLU 291 HG3 -0.05 0.13 0.00 -0.04 2.34 2.38 1t6mB1 VAL 292 H -0.16 0.47 -0.21 -0.55 8.24 7.79 1t6mB1 VAL 292 HA -0.10 0.02 0.42 -0.75 4.13 3.72 1t6mB1 VAL 292 HB -0.14 0.05 0.10 -0.04 2.12 2.08 1t6mB1 VAL 292 HG13 -0.11 0.02 -0.44 -0.04 0.97 0.39 1t6mB1 VAL 292 HG23 -0.06 0.00 -0.10 -0.04 0.95 0.75 1t6mB1 ILE 293 H -0.34 0.57 0.00 -0.55 8.25 7.93 1t6mB1 ILE 293 HA -0.71 0.13 0.53 -0.75 4.18 3.38 1t6mB1 ILE 293 HB -0.36 0.03 0.16 -0.04 1.89 1.68 1t6mB1 ILE 293 HG12 -2.21 0.01 0.12 -0.04 1.49 -0.64 1t6mB1 ILE 293 HG13 -0.69 0.07 0.17 -0.04 1.21 0.71 1t6mB1 ILE 293 HG23 -0.38 0.00 -0.06 -0.04 0.93 0.45 1t6mB1 ILE 293 HD13 -0.59 -0.03 0.01 -0.04 0.88 0.23 1t6mB1 ARG 294 H -0.14 0.49 -0.24 -0.55 8.46 8.01 1t6mB1 ARG 294 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 1t6mB1 ARG 294 HB2 -0.05 0.10 0.11 -0.04 1.90 2.02 1t6mB1 ARG 294 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 1t6mB1 ARG 294 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1t6mB1 ARG 294 HG3 -0.00 0.20 0.03 -0.04 1.67 1.85 1t6mB1 ARG 294 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.10 1t6mB1 ARG 294 HD3 0.01 -0.06 -0.12 -0.04 3.22 3.01 1t6mB1 ALA 295 H -0.08 0.40 -0.37 -0.55 8.40 7.80 1t6mB1 ALA 295 HA -0.02 0.12 0.48 -0.75 4.34 4.17 1t6mB1 ALA 295 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 1t6mB1 ASN 296 H -0.02 0.45 -0.55 -0.55 8.53 7.86 1t6mB1 ASN 296 HA 0.06 0.17 0.83 -0.75 4.76 5.06 1t6mB1 ASN 296 HB2 0.10 0.22 0.13 -0.04 2.88 3.29 1t6mB1 ASN 296 HB3 0.16 -0.10 0.16 -0.04 2.79 2.97 1t6mB1 ASN 296 HD21 -0.07 0.48 0.21 -0.04 7.03 7.61 1t6mB1 ASN 296 HD22 -0.18 0.11 0.22 -0.04 7.74 7.84 1t6mB1 LYS 297 H 0.02 0.50 -0.20 -0.55 8.42 8.19 1t6mB1 LYS 297 HA 0.05 0.02 0.36 -0.75 4.32 4.00 1t6mB1 LYS 297 HB2 0.03 -0.13 0.12 -0.04 1.87 1.85 1t6mB1 LYS 297 HB3 0.03 0.05 0.16 -0.04 1.79 1.99 1t6mB1 LYS 297 HG2 0.01 0.28 0.15 -0.04 1.46 1.86 1t6mB1 LYS 297 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.34 1t6mB1 LYS 297 HD2 0.01 -0.10 0.00 -0.04 1.69 1.56 1t6mB1 LYS 297 HD3 0.01 -0.05 0.05 -0.04 1.68 1.66 1t6mB1 LYS 297 HE2 0.00 0.08 -0.01 -0.04 2.99 3.02 1t6mB1 LYS 297 HE3 0.00 -0.09 -0.00 -0.04 2.99 2.87 1t6mB1 SER 298 H 0.03 0.26 -0.28 -0.55 8.46 7.93 1t6mB1 SER 298 HA 0.03 0.03 0.48 -0.75 4.49 4.28 1t6mB1 SER 298 HB2 0.02 -0.06 0.14 -0.04 3.95 4.00 1t6mB1 SER 298 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1t6mB1 LEU 299 H 0.06 0.51 -0.43 -0.55 8.37 7.96 1t6mB1 LEU 299 HA 0.05 0.12 0.80 -0.75 4.35 4.57 1t6mB1 LEU 299 HB2 0.10 0.16 0.08 -0.04 1.64 1.94 1t6mB1 LEU 299 HB3 0.08 -0.05 0.09 -0.04 1.64 1.72 1t6mB1 LEU 299 HG 0.08 -0.04 0.01 -0.04 1.64 1.65 1t6mB1 LEU 299 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.90 1t6mB1 LEU 299 HD23 0.13 0.00 -0.02 -0.04 0.89 0.97 1t6mB1 ILE 300 H 0.06 0.27 -0.21 -0.55 8.25 7.82 1t6mB1 ILE 300 HA 0.06 0.26 0.36 -0.75 4.18 4.10 1t6mB1 ILE 300 HB 0.05 0.06 0.05 -0.04 1.89 2.01 1t6mB1 ILE 300 HG12 0.08 0.11 -0.28 -0.04 1.49 1.36 1t6mB1 ILE 300 HG13 0.09 0.06 -0.11 -0.04 1.21 1.21 1t6mB1 ILE 300 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 1t6mB1 ILE 300 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78