============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 7 0.840 11.282 15.024 17.056 -99.200 -91.000 HIS 21 0.900 33.527 18.153 24.197 -99.200 -91.000 PHE 22 1.000 29.374 17.431 17.208 -99.200 -91.000 TYR 25 0.840 31.804 16.715 10.204 -99.200 -91.000 PHE 28 1.000 26.659 15.883 12.499 -99.200 -91.000 PHE 32 1.000 19.257 6.456 16.258 -99.200 -91.000 TYR 59 0.840 12.230 17.130 9.132 -99.200 -91.000 TRP 67 1.040 5.346 32.148 6.658 -99.200 -91.000 TRP6 67 1.020 5.282 30.334 8.171 -99.200 -91.000 TYR 77 0.840 -7.253 21.991 4.461 -99.200 -91.000 PHE 87 1.000 -6.107 19.093 14.386 -99.200 -91.000 TYR 94 0.840 -0.318 13.233 6.736 -99.200 -91.000 TYR 104 0.840 6.042 23.191 8.269 -99.200 -91.000 HIS 107 0.900 4.566 21.570 13.103 -99.200 -91.000 PHE 108 1.000 3.553 25.614 11.646 -99.200 -91.000 HIS 109 0.900 -3.017 24.986 12.474 -99.200 -91.000 PHE 111 1.000 -1.807 18.553 24.449 -99.200 -91.000 PHE 123 1.000 -1.141 14.992 13.352 -99.200 -91.000 PHE 127 1.000 -8.324 22.854 17.397 -99.200 -91.000 TYR 140 0.840 9.089 27.760 5.727 -99.200 -91.000 HIS 142 0.900 18.261 28.010 12.117 -99.200 -91.000 PHE 143 1.000 13.712 22.554 6.046 -99.200 -91.000 PHE 152 1.000 16.062 16.597 5.072 -99.200 -91.000 HIS 156 0.900 16.579 -0.366 12.824 -99.200 -91.000 PHE 157 1.000 20.288 1.210 14.997 -99.200 -91.000 PHE 167 1.000 30.854 13.242 15.146 -99.200 -91.000 TYR 169 0.840 24.530 13.854 17.998 -99.200 -91.000 TYR 174 0.840 18.275 10.437 25.811 -99.200 -91.000 TYR 181 0.840 11.669 10.397 20.499 -99.200 -91.000 PHE 184 1.000 8.995 4.125 15.576 -99.200 -91.000 TRP 185 1.040 16.208 2.481 21.885 -99.200 -91.000 TRP6 185 1.020 17.143 2.536 19.717 -99.200 -91.000 PHE 207 1.000 31.241 5.857 19.017 -99.200 -91.000 HIS 215 0.900 15.093 11.755 34.142 -99.200 -91.000 HIS 216 0.900 13.474 12.392 37.973 -99.200 -91.000 TRP 226 1.040 29.407 -0.071 24.321 -99.200 -91.000 TRP6 226 1.020 29.236 2.168 23.562 -99.200 -91.000 TYR 230 0.840 34.044 3.488 22.446 -99.200 -91.000 HIS 234 0.900 29.559 12.198 33.639 -99.200 -91.000 TYR 238 0.840 29.462 13.853 22.280 -99.200 -91.000 PHE 240 1.000 34.540 12.603 23.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q0sA1 MET 1 HA -0.11 -0.14 0.21 -0.75 4.52 3.72 1q0sA1 MET 1 HB2 -0.02 0.00 0.07 -0.04 2.15 2.17 1q0sA1 MET 1 HB3 0.03 0.07 -0.06 -0.04 2.03 2.03 1q0sA1 MET 1 HG2 -0.01 -0.03 0.02 -0.04 2.63 2.57 1q0sA1 MET 1 HG3 -0.03 -0.05 0.05 -0.04 2.56 2.48 1q0sA1 MET 1 HE3 -0.05 -0.02 -0.01 -0.04 2.10 1.99 1q0sA1 LEU 2 H -0.29 0.06 0.03 -0.55 8.37 7.62 1q0sA1 LEU 2 HA -0.02 -0.03 0.47 -0.75 4.35 4.02 1q0sA1 LEU 2 HB2 -0.31 0.02 0.01 -0.04 1.64 1.32 1q0sA1 LEU 2 HB3 -0.00 0.15 -0.04 -0.04 1.64 1.70 1q0sA1 LEU 2 HG -0.16 0.00 -0.01 -0.04 1.64 1.44 1q0sA1 LEU 2 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 1q0sA1 LEU 2 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1q0sA1 GLY 3 H 0.05 0.01 0.11 -0.55 8.43 8.05 1q0sA1 GLY 3 HA2 0.06 0.15 0.36 -0.51 4.01 4.07 1q0sA1 GLY 3 HA3 0.06 -0.08 0.23 -0.51 4.01 3.72 1q0sA1 ALA 4 H 0.05 0.38 0.20 -0.55 8.40 8.49 1q0sA1 ALA 4 HA 0.19 0.15 0.37 -0.75 4.34 4.29 1q0sA1 ALA 4 HB3 0.05 -0.00 0.01 -0.04 1.41 1.42 1q0sA1 ILE 5 H 0.12 0.27 -0.08 -0.55 8.25 8.00 1q0sA1 ILE 5 HA 0.21 0.15 0.68 -0.75 4.18 4.46 1q0sA1 ILE 5 HB 0.02 0.07 0.05 -0.04 1.89 1.99 1q0sA1 ILE 5 HG12 0.19 -0.06 -0.05 -0.04 1.49 1.53 1q0sA1 ILE 5 HG13 0.23 0.00 -0.23 -0.04 1.21 1.17 1q0sA1 ILE 5 HG23 -0.07 -0.01 -0.24 -0.04 0.93 0.57 1q0sA1 ILE 5 HD13 0.15 -0.01 -0.08 -0.04 0.88 0.91 1q0sA1 ALA 6 H 0.22 0.16 0.10 -0.55 8.40 8.33 1q0sA1 ALA 6 HA 0.13 -0.02 0.40 -0.75 4.34 4.10 1q0sA1 ALA 6 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 1q0sA1 TYR 7 H 0.16 0.17 0.17 -0.55 8.29 8.24 1q0sA1 TYR 7 HA 0.08 0.09 0.63 -0.75 4.56 4.60 1q0sA1 TYR 7 HB2 0.09 0.21 -0.36 -0.04 3.06 2.96 1q0sA1 TYR 7 HB3 0.08 -0.12 -0.04 -0.04 2.98 2.86 1q0sA1 TYR 7 HD2 0.10 0.21 -0.08 -0.04 7.15 7.34 1q0sA1 TYR 7 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.81 1q0sA1 THR 8 H -0.24 0.14 0.14 -0.55 8.28 7.77 1q0sA1 THR 8 HA -0.01 0.07 0.52 -0.75 4.39 4.21 1q0sA1 THR 8 HB -0.23 -0.08 0.17 -0.04 4.32 4.14 1q0sA1 THR 8 HG23 -0.12 0.02 0.00 -0.04 1.22 1.09 1q0sA1 GLY 9 H 0.03 0.15 0.25 -0.55 8.43 8.32 1q0sA1 GLY 9 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1q0sA1 GLY 9 HA3 0.05 0.09 0.48 -0.51 4.01 4.11 1q0sA1 ASN 10 H 0.13 0.26 -0.12 -0.55 8.53 8.25 1q0sA1 ASN 10 HA 0.11 0.02 0.36 -0.75 4.76 4.49 1q0sA1 ASN 10 HB2 0.08 -0.07 0.11 -0.04 2.88 2.97 1q0sA1 ASN 10 HB3 0.17 0.12 0.14 -0.04 2.79 3.17 1q0sA1 ASN 10 HD21 0.06 -0.02 0.07 -0.04 7.03 7.10 1q0sA1 ASN 10 HD22 0.10 0.40 0.24 -0.04 7.74 8.44 1q0sA1 LYS 11 H 0.06 0.09 0.06 -0.55 8.42 8.08 1q0sA1 LYS 11 HA 0.07 0.20 0.75 -0.75 4.32 4.58 1q0sA1 LYS 11 HB2 0.05 -0.00 -0.02 -0.04 1.87 1.86 1q0sA1 LYS 11 HB3 0.06 -0.00 0.06 -0.04 1.79 1.86 1q0sA1 LYS 11 HG2 0.13 0.02 -0.12 -0.04 1.46 1.45 1q0sA1 LYS 11 HG3 0.23 0.02 -0.08 -0.04 1.46 1.59 1q0sA1 LYS 11 HD2 0.16 -0.02 -0.07 -0.04 1.69 1.71 1q0sA1 LYS 11 HD3 0.12 0.07 -0.16 -0.04 1.68 1.68 1q0sA1 LYS 11 HE2 0.28 -0.03 -0.06 -0.04 2.99 3.13 1q0sA1 LYS 11 HE3 0.25 -0.02 -0.07 -0.04 2.99 3.11 1q0sA1 GLN 12 H 0.04 0.05 -0.32 -0.55 8.47 7.70 1q0sA1 GLN 12 HA 0.00 0.33 0.37 -0.75 4.36 4.32 1q0sA1 GLN 12 HB2 0.02 -0.12 0.05 -0.04 2.15 2.07 1q0sA1 GLN 12 HB3 0.00 0.13 -0.08 -0.04 2.02 2.03 1q0sA1 GLN 12 HG2 0.02 0.30 0.12 -0.04 2.40 2.80 1q0sA1 GLN 12 HG3 0.04 -0.21 0.04 -0.04 2.39 2.23 1q0sA1 GLN 12 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.90 1q0sA1 GLN 12 HE22 0.01 0.05 -0.06 -0.04 7.69 7.65 1q0sA1 SER 13 H 0.01 0.02 -0.13 -0.55 8.46 7.81 1q0sA1 SER 13 HA -0.01 0.26 0.61 -0.75 4.49 4.60 1q0sA1 SER 13 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 1q0sA1 SER 13 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1q0sA1 LEU 14 H 0.01 -0.00 -0.33 -0.55 8.37 7.51 1q0sA1 LEU 14 HA -0.01 0.14 0.58 -0.75 4.35 4.30 1q0sA1 LEU 14 HB2 0.04 -0.04 0.02 -0.04 1.64 1.61 1q0sA1 LEU 14 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 1q0sA1 LEU 14 HG 0.03 0.02 -0.03 -0.04 1.64 1.62 1q0sA1 LEU 14 HD13 0.02 0.01 -0.16 -0.04 0.93 0.75 1q0sA1 LEU 14 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1q0sA1 LEU 15 H -0.02 0.43 -0.26 -0.55 8.37 7.98 1q0sA1 LEU 15 HA -0.08 -0.07 0.29 -0.75 4.35 3.74 1q0sA1 LEU 15 HB2 -0.03 0.08 0.05 -0.04 1.64 1.69 1q0sA1 LEU 15 HB3 -0.05 0.15 0.08 -0.04 1.64 1.79 1q0sA1 LEU 15 HG -0.06 0.01 -0.18 -0.04 1.64 1.37 1q0sA1 LEU 15 HD13 -0.03 -0.06 -0.05 -0.04 0.93 0.74 1q0sA1 LEU 15 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.81 1q0sA1 PRO 16 HA -0.12 0.06 0.36 -0.51 4.44 4.23 1q0sA1 PRO 16 HB2 -0.07 0.01 -0.02 -0.04 2.28 2.17 1q0sA1 PRO 16 HB3 -0.07 0.01 0.05 -0.04 2.02 1.96 1q0sA1 PRO 16 HG2 -0.05 0.05 0.05 -0.04 2.03 2.04 1q0sA1 PRO 16 HG3 -0.06 0.05 0.05 -0.04 2.03 2.04 1q0sA1 PRO 16 HD2 -0.05 0.21 -0.29 -0.04 3.68 3.51 1q0sA1 PRO 16 HD3 -0.05 0.23 0.05 -0.04 3.65 3.84 1q0sA1 GLU 17 H -0.09 0.19 -0.47 -0.55 8.60 7.67 1q0sA1 GLU 17 HA -0.11 0.03 0.40 -0.75 4.29 3.85 1q0sA1 GLU 17 HB2 -0.05 0.01 0.12 -0.04 2.09 2.13 1q0sA1 GLU 17 HB3 -0.05 0.00 -0.02 -0.04 1.99 1.88 1q0sA1 GLU 17 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1q0sA1 GLU 17 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1q0sA1 LEU 18 H -0.19 0.54 0.01 -0.55 8.37 8.18 1q0sA1 LEU 18 HA -0.37 0.02 0.39 -0.75 4.35 3.63 1q0sA1 LEU 18 HB2 -0.29 0.08 0.05 -0.04 1.64 1.45 1q0sA1 LEU 18 HB3 -0.44 -0.05 -0.10 -0.04 1.64 1.02 1q0sA1 LEU 18 HG -0.09 0.12 -0.09 -0.04 1.64 1.54 1q0sA1 LEU 18 HD13 0.15 -0.03 -0.14 -0.04 0.93 0.87 1q0sA1 LEU 18 HD23 -0.31 -0.01 -0.13 -0.04 0.89 0.39 1q0sA1 LYS 19 H -0.48 0.75 -0.06 -0.55 8.42 8.07 1q0sA1 LYS 19 HA -1.80 -0.02 0.30 -0.75 4.32 2.04 1q0sA1 LYS 19 HB2 -0.27 0.10 0.07 -0.04 1.87 1.71 1q0sA1 LYS 19 HB3 -0.22 -0.02 -0.03 -0.04 1.79 1.48 1q0sA1 LYS 19 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1q0sA1 LYS 19 HG3 -0.20 0.11 -0.10 -0.04 1.46 1.23 1q0sA1 LYS 19 HD2 -0.03 0.14 -0.04 -0.04 1.69 1.72 1q0sA1 LYS 19 HD3 -0.09 -0.06 -0.07 -0.04 1.68 1.42 1q0sA1 LYS 19 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 1q0sA1 LYS 19 HE3 0.08 -0.07 0.04 -0.04 2.99 3.00 1q0sA1 SER 20 H -0.41 0.33 -0.37 -0.55 8.46 7.46 1q0sA1 SER 20 HA -0.27 0.01 0.33 -0.75 4.49 3.80 1q0sA1 SER 20 HB2 -0.34 -0.08 0.08 -0.04 3.95 3.57 1q0sA1 SER 20 HB3 -0.30 0.02 0.11 -0.04 3.93 3.72 1q0sA1 HIS 21 H -0.50 0.51 -0.49 -0.55 8.41 7.38 1q0sA1 HIS 21 HA -0.18 0.12 0.75 -0.75 4.63 4.57 1q0sA1 HIS 21 HB2 -0.38 0.08 0.02 -0.04 3.26 2.93 1q0sA1 HIS 21 HB3 -0.61 -0.07 0.08 -0.04 3.20 2.55 1q0sA1 HIS 21 HD2 -0.30 0.06 0.02 -0.04 6.97 6.70 1q0sA1 HIS 21 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.61 1q0sA1 PHE 22 H -0.22 0.56 -0.16 -0.55 8.34 7.97 1q0sA1 PHE 22 HA -0.38 0.01 0.45 -0.75 4.62 3.95 1q0sA1 PHE 22 HB2 -0.05 0.09 0.11 -0.04 3.15 3.26 1q0sA1 PHE 22 HB3 -0.18 0.05 -0.04 -0.04 3.06 2.86 1q0sA1 PHE 22 HD2 0.14 0.03 -0.15 -0.04 7.28 7.26 1q0sA1 PHE 22 HE2 0.17 -0.05 -0.17 -0.04 7.38 7.30 1q0sA1 PHE 22 HZ -0.16 -0.10 -0.19 -0.04 7.32 6.83 1q0sA1 PRO 23 HA -0.03 0.08 0.52 -0.51 4.44 4.50 1q0sA1 PRO 23 HB2 -0.00 0.01 0.16 -0.04 2.28 2.41 1q0sA1 PRO 23 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1q0sA1 PRO 23 HG2 -0.19 0.12 -0.10 -0.04 2.03 1.81 1q0sA1 PRO 23 HG3 -0.08 -0.06 0.03 -0.04 2.03 1.87 1q0sA1 PRO 23 HD2 -1.62 -0.01 0.10 -0.04 3.68 2.11 1q0sA1 PRO 23 HD3 -0.33 0.22 0.16 -0.04 3.65 3.66 1q0sA1 LYS 24 H -0.02 0.02 0.15 -0.55 8.42 8.01 1q0sA1 LYS 24 HA -0.20 0.12 0.53 -0.75 4.32 4.01 1q0sA1 LYS 24 HB2 -0.09 0.00 0.10 -0.04 1.87 1.84 1q0sA1 LYS 24 HB3 -0.06 -0.01 0.10 -0.04 1.79 1.78 1q0sA1 LYS 24 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.45 1q0sA1 LYS 24 HG3 0.01 0.03 -0.29 -0.04 1.46 1.17 1q0sA1 LYS 24 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1q0sA1 LYS 24 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1q0sA1 LYS 24 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1q0sA1 LYS 24 HE3 0.02 0.00 -0.07 -0.04 2.99 2.91 1q0sA1 TYR 25 H -0.33 0.28 0.16 -0.55 8.29 7.86 1q0sA1 TYR 25 HA 0.03 0.08 0.43 -0.75 4.56 4.35 1q0sA1 TYR 25 HB2 0.08 -0.08 0.11 -0.04 3.06 3.14 1q0sA1 TYR 25 HB3 0.05 0.18 -0.21 -0.04 2.98 2.96 1q0sA1 TYR 25 HD2 -0.02 0.05 -0.59 -0.04 7.15 6.55 1q0sA1 TYR 25 HE2 0.14 0.10 -0.22 -0.04 6.85 6.83 1q0sA1 ASN 26 H 0.19 0.80 0.33 -0.55 8.53 9.31 1q0sA1 ASN 26 HA 0.09 0.10 0.71 -0.75 4.76 4.90 1q0sA1 ASN 26 HB2 0.09 0.03 0.02 -0.04 2.88 2.98 1q0sA1 ASN 26 HB3 0.07 -0.03 0.01 -0.04 2.79 2.80 1q0sA1 ASN 26 HD21 0.03 -0.04 0.00 -0.04 7.03 6.97 1q0sA1 ASN 26 HD22 0.03 0.01 0.05 -0.04 7.74 7.80 1q0sA1 ARG 27 H 0.23 0.16 0.04 -0.55 8.46 8.35 1q0sA1 ARG 27 HA 0.18 0.30 0.60 -0.75 4.34 4.66 1q0sA1 ARG 27 HB2 0.06 0.06 -0.25 -0.04 1.90 1.73 1q0sA1 ARG 27 HB3 0.04 -0.12 -0.11 -0.04 1.80 1.57 1q0sA1 ARG 27 HG2 0.01 0.02 -0.41 -0.04 1.67 1.25 1q0sA1 ARG 27 HG3 0.03 0.05 -0.19 -0.04 1.67 1.52 1q0sA1 ARG 27 HD2 -0.00 -0.01 -0.18 -0.04 3.22 2.99 1q0sA1 ARG 27 HD3 0.01 -0.00 -0.13 -0.04 3.22 3.06 1q0sA1 PHE 28 H 0.12 0.83 0.27 -0.55 8.34 9.01 1q0sA1 PHE 28 HA -0.51 0.12 0.85 -0.75 4.62 4.33 1q0sA1 PHE 28 HB2 -0.57 0.13 0.00 -0.04 3.15 2.67 1q0sA1 PHE 28 HB3 -0.16 0.02 0.14 -0.04 3.06 3.02 1q0sA1 PHE 28 HD2 -0.25 -0.03 -0.37 -0.04 7.28 6.59 1q0sA1 PHE 28 HE2 -0.38 -0.07 -0.20 -0.04 7.38 6.69 1q0sA1 PHE 28 HZ -0.41 -0.08 -0.17 -0.04 7.32 6.62 1q0sA1 VAL 29 H -0.55 0.74 0.33 -0.55 8.24 8.21 1q0sA1 VAL 29 HA 0.02 0.19 1.18 -0.75 4.13 4.77 1q0sA1 VAL 29 HB -0.07 0.02 -0.09 -0.04 2.12 1.94 1q0sA1 VAL 29 HG13 -0.21 -0.00 0.02 -0.04 0.97 0.75 1q0sA1 VAL 29 HG23 -0.06 -0.02 -0.18 -0.04 0.95 0.65 1q0sA1 ASP 30 H 0.14 0.56 0.15 -0.55 8.40 8.70 1q0sA1 ASP 30 HA 0.30 0.13 0.64 -0.75 4.63 4.94 1q0sA1 ASP 30 HB2 0.22 0.09 0.02 -0.04 2.71 3.01 1q0sA1 ASP 30 HB3 0.09 -0.08 0.30 -0.04 2.70 2.97 1q0sA1 LEU 31 H 0.01 0.63 0.16 -0.55 8.37 8.62 1q0sA1 LEU 31 HA -0.11 0.04 0.35 -0.75 4.35 3.87 1q0sA1 LEU 31 HB2 -0.06 0.13 0.05 -0.04 1.64 1.72 1q0sA1 LEU 31 HB3 0.09 -0.08 0.06 -0.04 1.64 1.66 1q0sA1 LEU 31 HG -0.48 -0.13 -0.03 -0.04 1.64 0.96 1q0sA1 LEU 31 HD13 -0.08 0.03 -0.01 -0.04 0.93 0.83 1q0sA1 LEU 31 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 1q0sA1 PHE 32 H 0.20 0.12 -0.24 -0.55 8.34 7.87 1q0sA1 PHE 32 HA -0.08 0.13 0.88 -0.75 4.62 4.80 1q0sA1 PHE 32 HB2 -0.18 -0.03 0.02 -0.04 3.15 2.92 1q0sA1 PHE 32 HB3 -0.22 -0.02 0.11 -0.04 3.06 2.88 1q0sA1 PHE 32 HD2 -0.23 -0.05 -0.02 -0.04 7.28 6.94 1q0sA1 PHE 32 HE2 -0.16 0.02 -0.03 -0.04 7.38 7.17 1q0sA1 PHE 32 HZ -0.74 -0.00 -0.03 -0.04 7.32 6.50 1q0sA1 CYS 33 H 0.03 0.88 -0.00 -0.55 8.50 8.86 1q0sA1 CYS 33 HA 0.08 -0.01 0.20 -0.75 4.58 4.10 1q0sA1 CYS 33 HB2 0.04 -0.12 0.02 -0.04 2.97 2.87 1q0sA1 CYS 33 HB3 0.06 0.14 0.13 -0.04 2.97 3.26 1q0sA1 GLY 34 H -0.04 0.05 -0.27 -0.55 8.43 7.63 1q0sA1 GLY 34 HA2 -0.35 0.00 0.27 -0.51 4.01 3.42 1q0sA1 GLY 34 HA3 -0.40 0.05 0.36 -0.51 4.01 3.50 1q0sA1 GLY 35 H -0.77 0.13 0.16 -0.55 8.43 7.40 1q0sA1 GLY 35 HA2 -0.21 0.17 0.48 -0.51 4.01 3.94 1q0sA1 GLY 35 HA3 -0.22 0.10 0.33 -0.51 4.01 3.70 1q0sA1 LEU 36 H -0.13 0.50 -0.39 -0.55 8.37 7.82 1q0sA1 LEU 36 HA -0.06 0.04 0.26 -0.75 4.35 3.83 1q0sA1 LEU 36 HB2 -0.10 0.03 0.11 -0.04 1.64 1.64 1q0sA1 LEU 36 HB3 -0.09 0.00 0.13 -0.04 1.64 1.64 1q0sA1 LEU 36 HG -0.55 0.03 -0.38 -0.04 1.64 0.70 1q0sA1 LEU 36 HD13 -0.52 0.02 -0.10 -0.04 0.93 0.29 1q0sA1 LEU 36 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.73 1q0sA1 SER 37 H -0.02 0.02 -0.25 -0.55 8.46 7.67 1q0sA1 SER 37 HA 0.02 0.30 0.03 -0.75 4.49 4.09 1q0sA1 SER 37 HB2 0.02 0.30 -0.16 -0.04 3.95 4.07 1q0sA1 SER 37 HB3 0.03 -0.08 -0.00 -0.04 3.93 3.84 1q0sA1 VAL 38 H -0.02 -0.08 -0.42 -0.55 8.24 7.17 1q0sA1 VAL 38 HA -0.09 0.24 0.51 -0.75 4.13 4.04 1q0sA1 VAL 38 HB 0.00 -0.11 0.01 -0.04 2.12 1.98 1q0sA1 VAL 38 HG13 -0.23 0.03 -0.26 -0.04 0.97 0.48 1q0sA1 VAL 38 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 1q0sA1 SER 39 H -0.08 -0.08 -0.11 -0.55 8.46 7.64 1q0sA1 SER 39 HA -0.31 0.07 0.22 -0.75 4.49 3.71 1q0sA1 SER 39 HB2 -0.09 -0.09 0.08 -0.04 3.95 3.81 1q0sA1 SER 39 HB3 -0.17 0.11 -0.13 -0.04 3.93 3.70 1q0sA1 LEU 40 H -0.11 0.44 -0.21 -0.55 8.37 7.95 1q0sA1 LEU 40 HA -0.20 0.13 0.38 -0.75 4.35 3.90 1q0sA1 LEU 40 HB2 -0.02 0.12 -0.06 -0.04 1.64 1.63 1q0sA1 LEU 40 HB3 -0.22 0.02 -0.05 -0.04 1.64 1.35 1q0sA1 LEU 40 HG -0.07 -0.12 -0.01 -0.04 1.64 1.40 1q0sA1 LEU 40 HD13 0.10 -0.02 -0.19 -0.04 0.93 0.78 1q0sA1 LEU 40 HD23 -0.26 0.02 -0.10 -0.04 0.89 0.51 1q0sA1 ASN 41 H -0.12 0.30 -0.64 -0.55 8.53 7.53 1q0sA1 ASN 41 HA -0.07 0.22 0.95 -0.75 4.76 5.11 1q0sA1 ASN 41 HB2 -0.04 0.10 0.06 -0.04 2.88 2.96 1q0sA1 ASN 41 HB3 -0.01 -0.09 0.12 -0.04 2.79 2.77 1q0sA1 ASN 41 HD21 0.12 0.08 -0.34 -0.04 7.03 6.86 1q0sA1 ASN 41 HD22 0.01 0.70 0.00 -0.04 7.74 8.42 1q0sA1 VAL 42 H -0.20 0.38 -0.17 -0.55 8.24 7.70 1q0sA1 VAL 42 HA -0.03 0.12 0.81 -0.75 4.13 4.28 1q0sA1 VAL 42 HB -0.09 0.02 -0.01 -0.04 2.12 1.99 1q0sA1 VAL 42 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.63 1q0sA1 VAL 42 HG23 -0.97 0.03 -0.20 -0.04 0.95 -0.24 1q0sA1 ASN 43 H 0.08 0.08 0.07 -0.55 8.53 8.22 1q0sA1 ASN 43 HA -0.01 -0.02 0.43 -0.75 4.76 4.41 1q0sA1 ASN 43 HB2 0.06 0.01 0.09 -0.04 2.88 3.00 1q0sA1 ASN 43 HB3 -0.00 0.08 0.05 -0.04 2.79 2.88 1q0sA1 ASN 43 HD21 -0.03 -0.03 0.00 -0.04 7.03 6.93 1q0sA1 ASN 43 HD22 -0.06 0.04 0.02 -0.04 7.74 7.70 1q0sA1 GLY 44 H -0.01 -0.01 0.15 -0.55 8.43 8.02 1q0sA1 GLY 44 HA2 0.04 0.17 0.22 -0.51 4.01 3.92 1q0sA1 GLY 44 HA3 -0.02 -0.05 0.36 -0.51 4.01 3.79 1q0sA1 PRO 45 HA -0.01 0.12 0.49 -0.51 4.44 4.53 1q0sA1 PRO 45 HB2 0.04 -0.03 0.10 -0.04 2.28 2.34 1q0sA1 PRO 45 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1q0sA1 PRO 45 HG2 0.03 0.03 0.15 -0.04 2.03 2.20 1q0sA1 PRO 45 HG3 0.01 -0.04 0.09 -0.04 2.03 2.06 1q0sA1 PRO 45 HD2 0.12 0.34 0.41 -0.04 3.68 4.50 1q0sA1 PRO 45 HD3 0.06 0.10 0.28 -0.04 3.65 4.05 1q0sA1 VAL 46 H -0.07 0.86 0.43 -0.55 8.24 8.91 1q0sA1 VAL 46 HA 0.03 0.34 1.25 -0.75 4.13 5.00 1q0sA1 VAL 46 HB -0.18 -0.04 -0.00 -0.04 2.12 1.86 1q0sA1 VAL 46 HG13 -0.08 -0.05 -0.22 -0.04 0.97 0.57 1q0sA1 VAL 46 HG23 -0.15 0.04 -0.22 -0.04 0.95 0.58 1q0sA1 LEU 47 H 0.02 0.71 0.36 -0.55 8.37 8.91 1q0sA1 LEU 47 HA -0.09 0.29 1.03 -0.75 4.35 4.82 1q0sA1 LEU 47 HB2 -0.03 0.03 -0.01 -0.04 1.64 1.59 1q0sA1 LEU 47 HB3 -0.02 -0.06 0.17 -0.04 1.64 1.70 1q0sA1 LEU 47 HG -0.02 -0.08 -0.38 -0.04 1.64 1.11 1q0sA1 LEU 47 HD13 -0.02 0.07 -0.15 -0.04 0.93 0.79 1q0sA1 LEU 47 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1q0sA1 ALA 48 H -0.19 0.64 0.18 -0.55 8.40 8.48 1q0sA1 ALA 48 HA 0.01 0.10 0.95 -0.75 4.34 4.65 1q0sA1 ALA 48 HB3 -0.08 -0.01 0.02 -0.04 1.41 1.30 1q0sA1 ASN 49 H 0.01 0.73 0.27 -0.55 8.53 9.00 1q0sA1 ASN 49 HA 0.05 0.38 1.18 -0.75 4.76 5.62 1q0sA1 ASN 49 HB2 -0.02 -0.02 -0.19 -0.04 2.88 2.61 1q0sA1 ASN 49 HB3 -0.07 0.04 0.02 -0.04 2.79 2.75 1q0sA1 ASN 49 HD21 -0.16 0.35 -0.18 -0.04 7.03 7.00 1q0sA1 ASN 49 HD22 -0.22 0.44 -0.19 -0.04 7.74 7.72 1q0sA1 ASP 50 H 0.00 0.53 0.31 -0.55 8.40 8.70 1q0sA1 ASP 50 HA -0.10 0.13 0.65 -0.75 4.63 4.55 1q0sA1 ASP 50 HB2 0.03 0.00 -0.20 -0.04 2.71 2.50 1q0sA1 ASP 50 HB3 0.02 0.06 -0.04 -0.04 2.70 2.70 1q0sA1 ILE 51 H -0.15 0.14 0.11 -0.55 8.25 7.80 1q0sA1 ILE 51 HA -0.12 0.12 0.10 -0.75 4.18 3.53 1q0sA1 ILE 51 HB -0.22 -0.01 0.06 -0.04 1.89 1.68 1q0sA1 ILE 51 HG12 -0.29 0.02 -0.05 -0.04 1.49 1.13 1q0sA1 ILE 51 HG13 -0.11 -0.01 -0.06 -0.04 1.21 1.00 1q0sA1 ILE 51 HG23 -0.66 -0.00 -0.08 -0.04 0.93 0.15 1q0sA1 ILE 51 HD13 -0.13 -0.00 0.02 -0.04 0.88 0.72 1q0sA1 GLN 52 H -0.10 0.02 -0.29 -0.55 8.47 7.56 1q0sA1 GLN 52 HA -0.04 0.16 0.60 -0.75 4.36 4.31 1q0sA1 GLN 52 HB2 0.04 -0.02 0.12 -0.04 2.15 2.26 1q0sA1 GLN 52 HB3 0.07 -0.02 0.04 -0.04 2.02 2.08 1q0sA1 GLN 52 HG2 0.09 0.09 -0.04 -0.04 2.40 2.50 1q0sA1 GLN 52 HG3 -0.05 -0.07 0.01 -0.04 2.39 2.23 1q0sA1 GLN 52 HE21 0.36 -0.01 0.02 -0.04 6.97 7.30 1q0sA1 GLN 52 HE22 0.27 -0.02 0.03 -0.04 7.69 7.93 1q0sA1 GLU 53 H -0.01 0.41 0.23 -0.55 8.60 8.69 1q0sA1 GLU 53 HA -0.01 0.03 0.33 -0.75 4.29 3.89 1q0sA1 GLU 53 HB2 0.00 0.11 0.20 -0.04 2.09 2.37 1q0sA1 GLU 53 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1q0sA1 GLU 53 HG2 0.00 -0.09 0.08 -0.04 2.34 2.29 1q0sA1 GLU 53 HG3 0.01 0.09 0.09 -0.04 2.34 2.48 1q0sA1 PRO 54 HA 0.05 0.12 0.38 -0.51 4.44 4.48 1q0sA1 PRO 54 HB2 0.08 -0.04 -0.09 -0.04 2.28 2.19 1q0sA1 PRO 54 HB3 0.18 0.10 -0.01 -0.04 2.02 2.24 1q0sA1 PRO 54 HG2 0.12 0.05 -0.03 -0.04 2.03 2.13 1q0sA1 PRO 54 HG3 0.10 0.14 0.02 -0.04 2.03 2.24 1q0sA1 PRO 54 HD2 0.05 -0.02 -0.21 -0.04 3.68 3.46 1q0sA1 PRO 54 HD3 0.05 0.12 0.11 -0.04 3.65 3.89 1q0sA1 ILE 55 H -0.05 0.24 -0.34 -0.55 8.25 7.55 1q0sA1 ILE 55 HA -0.27 0.07 0.40 -0.75 4.18 3.63 1q0sA1 ILE 55 HB -0.11 0.13 0.05 -0.04 1.89 1.92 1q0sA1 ILE 55 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 1q0sA1 ILE 55 HG13 0.02 -0.06 -0.05 -0.04 1.21 1.08 1q0sA1 ILE 55 HG23 -0.47 0.01 -0.14 -0.04 0.93 0.29 1q0sA1 ILE 55 HD13 0.18 -0.00 -0.04 -0.04 0.88 0.97 1q0sA1 ILE 56 H -0.13 0.40 -0.10 -0.55 8.25 7.87 1q0sA1 ILE 56 HA -0.14 0.05 0.35 -0.75 4.18 3.69 1q0sA1 ILE 56 HB -0.03 0.06 0.06 -0.04 1.89 1.94 1q0sA1 ILE 56 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.37 1q0sA1 ILE 56 HG13 0.04 0.13 -0.03 -0.04 1.21 1.31 1q0sA1 ILE 56 HG23 0.06 -0.03 -0.35 -0.04 0.93 0.58 1q0sA1 ILE 56 HD13 0.20 -0.03 -0.08 -0.04 0.88 0.94 1q0sA1 GLU 57 H -0.09 0.76 -0.10 -0.55 8.60 8.62 1q0sA1 GLU 57 HA -0.06 0.02 0.37 -0.75 4.29 3.87 1q0sA1 GLU 57 HB2 -0.03 0.11 0.10 -0.04 2.09 2.23 1q0sA1 GLU 57 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.92 1q0sA1 GLU 57 HG2 -0.01 0.09 0.01 -0.04 2.34 2.39 1q0sA1 GLU 57 HG3 0.01 0.01 -0.03 -0.04 2.34 2.28 1q0sA1 MET 58 H -0.22 0.33 -0.45 -0.55 8.47 7.59 1q0sA1 MET 58 HA -0.13 -0.07 0.36 -0.75 4.52 3.93 1q0sA1 MET 58 HB2 -0.19 0.03 0.12 -0.04 2.15 2.06 1q0sA1 MET 58 HB3 -0.44 0.22 0.17 -0.04 2.03 1.94 1q0sA1 MET 58 HG2 -0.26 0.01 -0.26 -0.04 2.63 2.08 1q0sA1 MET 58 HG3 -0.11 0.02 -0.01 -0.04 2.56 2.42 1q0sA1 MET 58 HE3 -0.27 0.01 -0.09 -0.04 2.10 1.71 1q0sA1 TYR 59 H -0.48 0.48 -0.16 -0.55 8.29 7.58 1q0sA1 TYR 59 HA -0.49 -0.00 0.33 -0.75 4.56 3.64 1q0sA1 TYR 59 HB2 -0.96 0.12 0.12 -0.04 3.06 2.30 1q0sA1 TYR 59 HB3 -1.01 -0.00 -0.05 -0.04 2.98 1.88 1q0sA1 TYR 59 HD2 -0.31 -0.03 -0.09 -0.04 7.15 6.69 1q0sA1 TYR 59 HE2 -0.09 -0.02 -0.15 -0.04 6.85 6.55 1q0sA1 LYS 60 H -0.25 0.58 -0.14 -0.55 8.42 8.05 1q0sA1 LYS 60 HA -0.01 0.03 0.36 -0.75 4.32 3.94 1q0sA1 LYS 60 HB2 -0.04 0.11 0.14 -0.04 1.87 2.03 1q0sA1 LYS 60 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1q0sA1 LYS 60 HG2 -0.18 0.04 0.03 -0.04 1.46 1.31 1q0sA1 LYS 60 HG3 -0.03 -0.09 -0.16 -0.04 1.46 1.13 1q0sA1 LYS 60 HD2 0.18 0.01 0.03 -0.04 1.69 1.86 1q0sA1 LYS 60 HD3 0.17 -0.03 -0.10 -0.04 1.68 1.68 1q0sA1 LYS 60 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1q0sA1 LYS 60 HE3 0.08 0.02 -0.00 -0.04 2.99 3.04 1q0sA1 ARG 61 H -0.08 0.54 -0.28 -0.55 8.46 8.08 1q0sA1 ARG 61 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1q0sA1 ARG 61 HB2 -0.02 0.01 0.08 -0.04 1.90 1.92 1q0sA1 ARG 61 HB3 -0.06 0.17 0.07 -0.04 1.80 1.94 1q0sA1 ARG 61 HG2 0.00 -0.20 -0.13 -0.04 1.67 1.30 1q0sA1 ARG 61 HG3 0.00 0.02 -0.32 -0.04 1.67 1.33 1q0sA1 ARG 61 HD2 0.02 0.06 0.04 -0.04 3.22 3.30 1q0sA1 ARG 61 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1q0sA1 LEU 62 H -0.13 0.52 -0.14 -0.55 8.37 8.08 1q0sA1 LEU 62 HA -0.03 -0.09 0.32 -0.75 4.35 3.79 1q0sA1 LEU 62 HB2 -0.56 0.17 0.08 -0.04 1.64 1.29 1q0sA1 LEU 62 HB3 -0.49 -0.05 0.02 -0.04 1.64 1.08 1q0sA1 LEU 62 HG -0.42 0.28 -0.01 -0.04 1.64 1.46 1q0sA1 LEU 62 HD13 -0.99 -0.03 -0.08 -0.04 0.93 -0.21 1q0sA1 LEU 62 HD23 -0.44 -0.05 -0.06 -0.04 0.89 0.30 1q0sA1 ILE 63 H 0.13 0.36 -0.62 -0.55 8.25 7.57 1q0sA1 ILE 63 HA 0.23 0.01 0.33 -0.75 4.18 4.00 1q0sA1 ILE 63 HB 0.11 0.17 0.14 -0.04 1.89 2.27 1q0sA1 ILE 63 HG12 0.20 -0.03 0.03 -0.04 1.49 1.66 1q0sA1 ILE 63 HG13 0.29 0.14 0.07 -0.04 1.21 1.66 1q0sA1 ILE 63 HG23 0.07 -0.03 -0.10 -0.04 0.93 0.84 1q0sA1 ILE 63 HD13 0.25 -0.01 0.07 -0.04 0.88 1.14 1q0sA1 ASN 64 H 0.08 0.34 -0.23 -0.55 8.53 8.17 1q0sA1 ASN 64 HA 0.08 0.23 1.00 -0.75 4.76 5.32 1q0sA1 ASN 64 HB2 0.05 -0.08 0.19 -0.04 2.88 3.01 1q0sA1 ASN 64 HB3 0.05 0.01 -0.00 -0.04 2.79 2.81 1q0sA1 ASN 64 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 1q0sA1 ASN 64 HD22 0.05 0.00 -0.02 -0.04 7.74 7.73 1q0sA1 VAL 65 H 0.14 0.66 -0.26 -0.55 8.24 8.22 1q0sA1 VAL 65 HA 0.11 0.06 0.87 -0.75 4.13 4.42 1q0sA1 VAL 65 HB 0.18 0.14 0.09 -0.04 2.12 2.49 1q0sA1 VAL 65 HG13 0.20 -0.05 -0.16 -0.04 0.97 0.92 1q0sA1 VAL 65 HG23 0.06 0.07 -0.19 -0.04 0.95 0.84 1q0sA1 SER 66 H 0.15 0.05 0.19 -0.55 8.46 8.29 1q0sA1 SER 66 HA 0.35 0.32 0.85 -0.75 4.49 5.26 1q0sA1 SER 66 HB2 0.18 -0.00 0.17 -0.04 3.95 4.26 1q0sA1 SER 66 HB3 0.14 0.18 0.03 -0.04 3.93 4.24 1q0sA1 TRP 67 H 0.47 0.26 0.17 -0.55 7.97 8.33 1q0sA1 TRP 67 HA -0.46 0.13 0.41 -0.75 4.62 3.95 1q0sA1 TRP 67 HB2 0.02 0.10 0.13 -0.04 3.23 3.43 1q0sA1 TRP 67 HB3 0.02 0.00 0.08 -0.04 3.23 3.30 1q0sA1 TRP 67 HD1 -0.02 0.02 -0.08 -0.04 7.22 7.09 1q0sA1 TRP 67 HE1 -0.06 0.03 -0.02 -0.04 10.20 10.10 1q0sA1 TRP 67 HE3 -1.25 0.04 0.00 -0.04 7.59 6.34 1q0sA1 TRP 67 HZ2 -0.20 0.02 -0.03 -0.04 7.44 7.19 1q0sA1 TRP 67 HZ3 0.09 0.09 -0.07 -0.04 7.13 7.20 1q0sA1 TRP 67 HH2 -0.50 -0.02 -0.15 -0.04 7.19 6.48 1q0sA1 ASP 68 H 0.15 0.08 -0.22 -0.55 8.40 7.86 1q0sA1 ASP 68 HA -0.06 0.10 0.38 -0.75 4.63 4.29 1q0sA1 ASP 68 HB2 0.09 -0.02 0.10 -0.04 2.71 2.84 1q0sA1 ASP 68 HB3 0.03 0.06 -0.04 -0.04 2.70 2.71 1q0sA1 ASP 69 H 0.01 0.09 -0.21 -0.55 8.40 7.74 1q0sA1 ASP 69 HA -0.02 0.05 0.39 -0.75 4.63 4.29 1q0sA1 ASP 69 HB2 0.04 0.17 0.16 -0.04 2.71 3.04 1q0sA1 ASP 69 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1q0sA1 VAL 70 H -0.21 0.32 -0.32 -0.55 8.24 7.48 1q0sA1 VAL 70 HA -0.12 0.03 0.36 -0.75 4.13 3.64 1q0sA1 VAL 70 HB -1.07 0.16 0.16 -0.04 2.12 1.32 1q0sA1 VAL 70 HG13 -0.61 -0.01 -0.14 -0.04 0.97 0.16 1q0sA1 VAL 70 HG23 0.03 0.03 -0.02 -0.04 0.95 0.95 1q0sA1 LEU 71 H -0.51 0.48 -0.14 -0.55 8.37 7.65 1q0sA1 LEU 71 HA -0.33 0.01 0.46 -0.75 4.35 3.74 1q0sA1 LEU 71 HB2 -0.21 0.13 0.18 -0.04 1.64 1.70 1q0sA1 LEU 71 HB3 -0.16 -0.04 0.03 -0.04 1.64 1.42 1q0sA1 LEU 71 HG -0.98 0.20 0.07 -0.04 1.64 0.89 1q0sA1 LEU 71 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.82 1q0sA1 LEU 71 HD23 -0.24 -0.01 -0.01 -0.04 0.89 0.58 1q0sA1 LYS 72 H -0.12 0.56 -0.07 -0.55 8.42 8.23 1q0sA1 LYS 72 HA -0.04 0.01 0.39 -0.75 4.32 3.92 1q0sA1 LYS 72 HB2 -0.04 0.14 0.18 -0.04 1.87 2.11 1q0sA1 LYS 72 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.73 1q0sA1 LYS 72 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.39 1q0sA1 LYS 72 HG3 -0.04 0.14 0.03 -0.04 1.46 1.54 1q0sA1 LYS 72 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.54 1q0sA1 LYS 72 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1q0sA1 LYS 72 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1q0sA1 LYS 72 HE3 -0.00 -0.05 -0.08 -0.04 2.99 2.81 1q0sA1 VAL 73 H -0.05 0.48 -0.20 -0.55 8.24 7.91 1q0sA1 VAL 73 HA 0.09 0.02 0.38 -0.75 4.13 3.87 1q0sA1 VAL 73 HB -0.03 0.15 0.11 -0.04 2.12 2.32 1q0sA1 VAL 73 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.78 1q0sA1 VAL 73 HG23 0.02 0.05 0.01 -0.04 0.95 0.99 1q0sA1 ILE 74 H -0.07 0.48 -0.12 -0.55 8.25 7.99 1q0sA1 ILE 74 HA -0.01 0.00 0.39 -0.75 4.18 3.81 1q0sA1 ILE 74 HB -0.10 0.11 0.21 -0.04 1.89 2.07 1q0sA1 ILE 74 HG12 0.08 -0.04 0.04 -0.04 1.49 1.52 1q0sA1 ILE 74 HG13 -0.08 0.18 0.11 -0.04 1.21 1.38 1q0sA1 ILE 74 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 1q0sA1 ILE 74 HD13 -0.19 -0.03 -0.03 -0.04 0.88 0.58 1q0sA1 LYS 75 H -0.03 0.63 -0.13 -0.55 8.42 8.34 1q0sA1 LYS 75 HA -0.01 0.01 0.51 -0.75 4.32 4.08 1q0sA1 LYS 75 HB2 -0.03 0.13 0.17 -0.04 1.87 2.10 1q0sA1 LYS 75 HB3 -0.02 -0.00 -0.03 -0.04 1.79 1.70 1q0sA1 LYS 75 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 1q0sA1 LYS 75 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 1q0sA1 LYS 75 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1q0sA1 LYS 75 HD3 -0.01 -0.01 0.10 -0.04 1.68 1.72 1q0sA1 LYS 75 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1q0sA1 LYS 75 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1q0sA1 GLN 76 H 0.01 0.68 -0.04 -0.55 8.47 8.57 1q0sA1 GLN 76 HA -0.06 -0.02 0.39 -0.75 4.36 3.92 1q0sA1 GLN 76 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 1q0sA1 GLN 76 HB3 0.09 0.10 0.19 -0.04 2.02 2.37 1q0sA1 GLN 76 HG2 -0.35 0.00 -0.15 -0.04 2.40 1.86 1q0sA1 GLN 76 HG3 -0.12 -0.04 0.05 -0.04 2.39 2.24 1q0sA1 GLN 76 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 1q0sA1 GLN 76 HE22 -0.28 0.01 -0.06 -0.04 7.69 7.31 1q0sA1 TYR 77 H 0.16 0.41 -0.38 -0.55 8.29 7.93 1q0sA1 TYR 77 HA -0.05 0.14 0.77 -0.75 4.56 4.67 1q0sA1 TYR 77 HB2 -0.09 0.09 0.05 -0.04 3.06 3.07 1q0sA1 TYR 77 HB3 -0.09 -0.09 0.04 -0.04 2.98 2.80 1q0sA1 TYR 77 HD2 -0.07 0.12 0.01 -0.04 7.15 7.18 1q0sA1 TYR 77 HE2 -0.05 -0.03 -0.11 -0.04 6.85 6.62 1q0sA1 LYS 78 H 0.02 0.35 -0.35 -0.55 8.42 7.88 1q0sA1 LYS 78 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1q0sA1 LYS 78 HB2 -0.01 0.11 -0.09 -0.04 1.87 1.84 1q0sA1 LYS 78 HB3 -0.00 -0.12 0.19 -0.04 1.79 1.82 1q0sA1 LYS 78 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1q0sA1 LYS 78 HG3 -0.03 0.20 -0.15 -0.04 1.46 1.44 1q0sA1 LYS 78 HD2 -0.04 0.02 -0.10 -0.04 1.69 1.53 1q0sA1 LYS 78 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.51 1q0sA1 LYS 78 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1q0sA1 LYS 78 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1q0sA1 LEU 79 H 0.01 0.45 0.01 -0.55 8.37 8.29 1q0sA1 LEU 79 HA 0.00 0.02 0.60 -0.75 4.35 4.21 1q0sA1 LEU 79 HB2 -0.07 -0.03 0.09 -0.04 1.64 1.59 1q0sA1 LEU 79 HB3 -0.29 0.04 0.01 -0.04 1.64 1.36 1q0sA1 LEU 79 HG -0.06 0.02 -0.13 -0.04 1.64 1.44 1q0sA1 LEU 79 HD13 -0.68 -0.01 -0.06 -0.04 0.93 0.13 1q0sA1 LEU 79 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 1q0sA1 SER 80 H 0.13 0.12 0.21 -0.55 8.46 8.37 1q0sA1 SER 80 HA 0.11 0.20 0.59 -0.75 4.49 4.64 1q0sA1 SER 80 HB2 0.07 -0.03 0.15 -0.04 3.95 4.10 1q0sA1 SER 80 HB3 0.06 0.19 -0.23 -0.04 3.93 3.91 1q0sA1 LYS 81 H 0.09 0.18 0.09 -0.55 8.42 8.23 1q0sA1 LYS 81 HA 0.11 0.19 0.32 -0.75 4.32 4.18 1q0sA1 LYS 81 HB2 0.06 -0.03 0.04 -0.04 1.87 1.89 1q0sA1 LYS 81 HB3 0.03 0.11 -0.02 -0.04 1.79 1.86 1q0sA1 LYS 81 HG2 0.01 0.02 -0.06 -0.04 1.46 1.39 1q0sA1 LYS 81 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.35 1q0sA1 LYS 81 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1q0sA1 LYS 81 HD3 0.00 0.07 0.02 -0.04 1.68 1.72 1q0sA1 LYS 81 HE2 -0.01 0.03 0.04 -0.04 2.99 3.00 1q0sA1 LYS 81 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1q0sA1 THR 82 H 0.15 0.00 -0.17 -0.55 8.28 7.71 1q0sA1 THR 82 HA 0.32 0.30 0.96 -0.75 4.39 5.22 1q0sA1 THR 82 HB 0.08 0.01 0.18 -0.04 4.32 4.55 1q0sA1 THR 82 HG23 0.08 0.01 -0.14 -0.04 1.22 1.12 1q0sA1 SER 83 H 0.17 0.13 -0.25 -0.55 8.46 7.97 1q0sA1 SER 83 HA -0.05 0.13 0.57 -0.75 4.49 4.38 1q0sA1 SER 83 HB2 -0.03 0.03 0.21 -0.04 3.95 4.11 1q0sA1 SER 83 HB3 0.02 0.17 0.22 -0.04 3.93 4.30 1q0sA1 LYS 84 H -0.22 0.60 0.02 -0.55 8.42 8.26 1q0sA1 LYS 84 HA -1.40 0.08 0.41 -0.75 4.32 2.66 1q0sA1 LYS 84 HB2 -0.16 0.08 0.10 -0.04 1.87 1.84 1q0sA1 LYS 84 HB3 -0.12 -0.00 0.14 -0.04 1.79 1.77 1q0sA1 LYS 84 HG2 -0.05 0.00 -0.08 -0.04 1.46 1.29 1q0sA1 LYS 84 HG3 -0.16 -0.04 0.09 -0.04 1.46 1.31 1q0sA1 LYS 84 HD2 0.14 0.03 0.04 -0.04 1.69 1.86 1q0sA1 LYS 84 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1q0sA1 LYS 84 HE2 0.14 -0.04 0.05 -0.04 2.99 3.10 1q0sA1 LYS 84 HE3 0.09 0.04 0.03 -0.04 2.99 3.10 1q0sA1 GLU 85 H -0.11 0.15 -0.00 -0.55 8.60 8.09 1q0sA1 GLU 85 HA -0.03 0.11 0.45 -0.75 4.29 4.05 1q0sA1 GLU 85 HB2 -0.04 0.01 0.10 -0.04 2.09 2.12 1q0sA1 GLU 85 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1q0sA1 GLU 85 HG2 -0.03 -0.04 0.08 -0.04 2.34 2.31 1q0sA1 GLU 85 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 1q0sA1 GLU 86 H -0.06 0.08 -0.24 -0.55 8.60 7.84 1q0sA1 GLU 86 HA 0.03 0.08 0.50 -0.75 4.29 4.14 1q0sA1 GLU 86 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.06 1q0sA1 GLU 86 HB3 0.06 0.16 0.04 -0.04 1.99 2.21 1q0sA1 GLU 86 HG2 -0.01 -0.21 0.02 -0.04 2.34 2.10 1q0sA1 GLU 86 HG3 -0.00 0.14 0.09 -0.04 2.34 2.53 1q0sA1 PHE 87 H -0.04 0.41 -0.25 -0.55 8.34 7.90 1q0sA1 PHE 87 HA -0.12 0.05 0.39 -0.75 4.62 4.18 1q0sA1 PHE 87 HB2 -0.26 0.07 0.15 -0.04 3.15 3.07 1q0sA1 PHE 87 HB3 -0.36 0.14 0.24 -0.04 3.06 3.04 1q0sA1 PHE 87 HD2 0.11 0.01 -0.06 -0.04 7.28 7.30 1q0sA1 PHE 87 HE2 0.22 0.07 -0.22 -0.04 7.38 7.40 1q0sA1 PHE 87 HZ 0.45 0.11 -0.30 -0.04 7.32 7.54 1q0sA1 LEU 88 H 0.06 0.50 -0.08 -0.55 8.37 8.31 1q0sA1 LEU 88 HA -0.08 0.02 0.38 -0.75 4.35 3.92 1q0sA1 LEU 88 HB2 0.01 0.13 0.12 -0.04 1.64 1.87 1q0sA1 LEU 88 HB3 0.03 -0.03 0.06 -0.04 1.64 1.65 1q0sA1 LEU 88 HG 0.11 0.30 0.16 -0.04 1.64 2.16 1q0sA1 LEU 88 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.89 1q0sA1 LEU 88 HD23 0.21 -0.02 0.03 -0.04 0.89 1.06 1q0sA1 LYS 89 H -0.02 0.37 -0.38 -0.55 8.42 7.83 1q0sA1 LYS 89 HA 0.00 0.01 0.49 -0.75 4.32 4.07 1q0sA1 LYS 89 HB2 0.02 0.09 0.17 -0.04 1.87 2.10 1q0sA1 LYS 89 HB3 0.11 0.12 0.19 -0.04 1.79 2.16 1q0sA1 LYS 89 HG2 0.09 -0.02 -0.06 -0.04 1.46 1.43 1q0sA1 LYS 89 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 1q0sA1 LYS 89 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1q0sA1 LYS 89 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 1q0sA1 LYS 89 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 1q0sA1 LYS 89 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1q0sA1 LEU 90 H -0.08 0.77 -0.02 -0.55 8.37 8.49 1q0sA1 LEU 90 HA -0.22 -0.02 0.40 -0.75 4.35 3.76 1q0sA1 LEU 90 HB2 -0.59 0.02 0.11 -0.04 1.64 1.13 1q0sA1 LEU 90 HB3 -0.40 0.15 0.19 -0.04 1.64 1.54 1q0sA1 LEU 90 HG -0.43 -0.03 -0.25 -0.04 1.64 0.88 1q0sA1 LEU 90 HD13 -0.90 -0.02 0.03 -0.04 0.93 -0.01 1q0sA1 LEU 90 HD23 -0.37 -0.01 -0.11 -0.04 0.89 0.36 1q0sA1 ARG 91 H -0.35 0.61 -0.19 -0.55 8.46 7.98 1q0sA1 ARG 91 HA -0.27 -0.02 0.42 -0.75 4.34 3.71 1q0sA1 ARG 91 HB2 -0.61 0.03 0.02 -0.04 1.90 1.29 1q0sA1 ARG 91 HB3 -0.20 0.08 0.13 -0.04 1.80 1.77 1q0sA1 ARG 91 HG2 0.06 -0.09 -0.11 -0.04 1.67 1.49 1q0sA1 ARG 91 HG3 0.17 -0.03 -0.07 -0.04 1.67 1.69 1q0sA1 ARG 91 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1q0sA1 ARG 91 HD3 0.11 0.03 -0.05 -0.04 3.22 3.27 1q0sA1 GLU 92 H -0.07 0.58 -0.10 -0.55 8.60 8.47 1q0sA1 GLU 92 HA -0.01 0.01 0.44 -0.75 4.29 3.98 1q0sA1 GLU 92 HB2 -0.01 0.20 0.25 -0.04 2.09 2.48 1q0sA1 GLU 92 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1q0sA1 GLU 92 HG2 0.00 -0.01 0.05 -0.04 2.34 2.35 1q0sA1 GLU 92 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1q0sA1 ASP 93 H -0.01 0.64 -0.10 -0.55 8.40 8.38 1q0sA1 ASP 93 HA 0.00 -0.00 0.36 -0.75 4.63 4.24 1q0sA1 ASP 93 HB2 0.02 0.12 0.17 -0.04 2.71 2.98 1q0sA1 ASP 93 HB3 0.07 -0.08 0.00 -0.04 2.70 2.65 1q0sA1 TYR 94 H 0.01 0.60 -0.23 -0.55 8.29 8.12 1q0sA1 TYR 94 HA -0.07 -0.09 0.49 -0.75 4.56 4.14 1q0sA1 TYR 94 HB2 -0.18 -0.04 -0.02 -0.04 3.06 2.78 1q0sA1 TYR 94 HB3 -0.18 0.14 0.13 -0.04 2.98 3.03 1q0sA1 TYR 94 HD2 -0.04 0.04 -0.09 -0.04 7.15 7.01 1q0sA1 TYR 94 HE2 0.03 0.03 -0.29 -0.04 6.85 6.58 1q0sA1 ASN 95 H -0.01 0.66 -0.00 -0.55 8.53 8.63 1q0sA1 ASN 95 HA -0.29 0.02 0.43 -0.75 4.76 4.16 1q0sA1 ASN 95 HB2 -0.01 0.10 0.21 -0.04 2.88 3.13 1q0sA1 ASN 95 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.73 1q0sA1 ASN 95 HD21 0.17 0.20 0.07 -0.04 7.03 7.43 1q0sA1 ASN 95 HD22 0.06 -0.02 -0.03 -0.04 7.74 7.71 1q0sA1 LYS 96 H -0.09 0.53 -0.24 -0.55 8.42 8.07 1q0sA1 LYS 96 HA -0.07 0.07 0.57 -0.75 4.32 4.13 1q0sA1 LYS 96 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 1q0sA1 LYS 96 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.65 1q0sA1 LYS 96 HG2 -0.03 0.08 0.00 -0.04 1.46 1.47 1q0sA1 LYS 96 HG3 -0.02 -0.07 -0.04 -0.04 1.46 1.29 1q0sA1 LYS 96 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1q0sA1 LYS 96 HD3 -0.03 0.05 -0.05 -0.04 1.68 1.61 1q0sA1 LYS 96 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1q0sA1 LYS 96 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1q0sA1 THR 97 H -0.11 0.55 0.09 -0.55 8.28 8.26 1q0sA1 THR 97 HA -0.06 0.16 0.76 -0.75 4.39 4.49 1q0sA1 THR 97 HB -0.02 -0.05 0.07 -0.04 4.32 4.28 1q0sA1 THR 97 HG23 -0.02 0.02 0.05 -0.04 1.22 1.23 1q0sA1 ARG 98 H -0.39 0.74 0.13 -0.55 8.46 8.39 1q0sA1 ARG 98 HA -0.86 0.04 0.27 -0.75 4.34 3.04 1q0sA1 ARG 98 HB2 -0.10 0.21 -0.01 -0.04 1.90 1.96 1q0sA1 ARG 98 HB3 -0.10 -0.12 0.16 -0.04 1.80 1.69 1q0sA1 ARG 98 HG2 -0.21 0.09 -0.46 -0.04 1.67 1.06 1q0sA1 ARG 98 HG3 -0.12 -0.06 -0.09 -0.04 1.67 1.36 1q0sA1 ARG 98 HD2 -0.19 -0.12 0.02 -0.04 3.22 2.88 1q0sA1 ARG 98 HD3 -0.83 0.04 0.02 -0.04 3.22 2.41 1q0sA1 ASP 99 H 0.01 0.05 -0.23 -0.55 8.40 7.68 1q0sA1 ASP 99 HA 0.05 0.19 0.50 -0.75 4.63 4.61 1q0sA1 ASP 99 HB2 0.03 0.12 0.04 -0.04 2.71 2.86 1q0sA1 ASP 99 HB3 0.08 -0.09 0.14 -0.04 2.70 2.79 1q0sA1 PRO 100 HA 0.06 0.05 0.31 -0.51 4.44 4.35 1q0sA1 PRO 100 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.21 1q0sA1 PRO 100 HB3 -0.03 0.01 -0.25 -0.04 2.02 1.70 1q0sA1 PRO 100 HG2 0.01 0.07 0.02 -0.04 2.03 2.10 1q0sA1 PRO 100 HG3 0.05 0.11 0.05 -0.04 2.03 2.19 1q0sA1 PRO 100 HD2 0.04 0.03 0.20 -0.04 3.68 3.90 1q0sA1 PRO 100 HD3 0.05 0.38 0.42 -0.04 3.65 4.45 1q0sA1 LEU 101 H 0.04 0.16 -0.31 -0.55 8.37 7.72 1q0sA1 LEU 101 HA 0.05 0.11 0.37 -0.75 4.35 4.13 1q0sA1 LEU 101 HB2 0.03 0.06 0.03 -0.04 1.64 1.72 1q0sA1 LEU 101 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 1q0sA1 LEU 101 HG 0.04 0.01 -0.10 -0.04 1.64 1.55 1q0sA1 LEU 101 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.91 1q0sA1 LEU 101 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 1q0sA1 LEU 102 H 0.04 0.29 -0.27 -0.55 8.37 7.89 1q0sA1 LEU 102 HA -0.10 0.04 0.39 -0.75 4.35 3.94 1q0sA1 LEU 102 HB2 0.13 0.18 0.09 -0.04 1.64 2.00 1q0sA1 LEU 102 HB3 -0.10 0.02 0.00 -0.04 1.64 1.52 1q0sA1 LEU 102 HG 0.04 -0.05 0.02 -0.04 1.64 1.60 1q0sA1 LEU 102 HD13 0.04 0.01 -0.09 -0.04 0.93 0.84 1q0sA1 LEU 102 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 1q0sA1 LEU 103 H -0.17 0.28 -0.29 -0.55 8.37 7.64 1q0sA1 LEU 103 HA -0.70 0.00 0.33 -0.75 4.35 3.23 1q0sA1 LEU 103 HB2 -1.16 -0.00 -0.03 -0.04 1.64 0.41 1q0sA1 LEU 103 HB3 -0.28 0.19 0.08 -0.04 1.64 1.60 1q0sA1 LEU 103 HG -0.19 0.04 -0.36 -0.04 1.64 1.09 1q0sA1 LEU 103 HD13 -0.21 -0.04 -0.06 -0.04 0.93 0.59 1q0sA1 LEU 103 HD23 -0.13 0.02 -0.20 -0.04 0.89 0.53 1q0sA1 TYR 104 H 0.00 0.46 -0.25 -0.55 8.29 7.95 1q0sA1 TYR 104 HA -0.20 0.02 0.35 -0.75 4.56 3.97 1q0sA1 TYR 104 HB2 -0.10 0.05 0.08 -0.04 3.06 3.04 1q0sA1 TYR 104 HB3 -0.03 0.12 0.11 -0.04 2.98 3.14 1q0sA1 TYR 104 HD2 -0.09 -0.02 -0.06 -0.04 7.15 6.94 1q0sA1 TYR 104 HE2 0.16 0.01 -0.06 -0.04 6.85 6.91 1q0sA1 VAL 105 H 0.00 0.47 -0.18 -0.55 8.24 7.98 1q0sA1 VAL 105 HA 0.12 -0.00 0.32 -0.75 4.13 3.82 1q0sA1 VAL 105 HB -0.11 0.09 0.12 -0.04 2.12 2.18 1q0sA1 VAL 105 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.70 1q0sA1 VAL 105 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 1q0sA1 LEU 106 H -0.19 0.71 -0.14 -0.55 8.37 8.20 1q0sA1 LEU 106 HA -0.03 -0.02 0.30 -0.75 4.35 3.85 1q0sA1 LEU 106 HB2 -0.52 0.14 0.13 -0.04 1.64 1.35 1q0sA1 LEU 106 HB3 -0.78 -0.04 -0.14 -0.04 1.64 0.63 1q0sA1 LEU 106 HG -0.47 0.03 -0.14 -0.04 1.64 1.02 1q0sA1 LEU 106 HD13 -1.02 -0.03 -0.09 -0.04 0.93 -0.24 1q0sA1 LEU 106 HD23 -0.72 -0.01 -0.10 -0.04 0.89 0.02 1q0sA1 HIS 107 H -0.05 0.57 -0.27 -0.55 8.41 8.12 1q0sA1 HIS 107 HA 0.15 -0.05 0.17 -0.75 4.63 4.15 1q0sA1 HIS 107 HB2 0.02 -0.08 -0.10 -0.04 3.26 3.06 1q0sA1 HIS 107 HB3 -0.16 0.19 0.08 -0.04 3.20 3.27 1q0sA1 HIS 107 HD2 -0.06 0.24 0.00 -0.04 6.97 7.11 1q0sA1 HIS 107 HE1 -1.54 -0.03 -0.04 -0.04 7.75 6.10 1q0sA1 PHE 108 H -0.24 0.45 -0.50 -0.55 8.34 7.50 1q0sA1 PHE 108 HA -0.59 0.02 0.38 -0.75 4.62 3.68 1q0sA1 PHE 108 HB2 -0.33 0.27 0.09 -0.04 3.15 3.13 1q0sA1 PHE 108 HB3 -0.52 -0.17 -0.07 -0.04 3.06 2.25 1q0sA1 PHE 108 HD2 -0.27 0.01 0.00 -0.04 7.28 6.99 1q0sA1 PHE 108 HE2 -0.20 -0.03 -0.05 -0.04 7.38 7.06 1q0sA1 PHE 108 HZ 0.31 0.04 -0.04 -0.04 7.32 7.59 1q0sA1 HIS 109 H 0.21 0.66 -0.22 -0.55 8.41 8.50 1q0sA1 HIS 109 HA 0.04 0.22 0.71 -0.75 4.63 4.84 1q0sA1 HIS 109 HB2 0.48 0.03 0.05 -0.04 3.26 3.79 1q0sA1 HIS 109 HB3 0.32 -0.08 0.17 -0.04 3.20 3.57 1q0sA1 HIS 109 HD2 0.17 0.25 0.14 -0.04 6.97 7.48 1q0sA1 HIS 109 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 1q0sA1 GLY 110 H 0.19 0.25 -0.21 -0.55 8.43 8.11 1q0sA1 GLY 110 HA2 0.12 0.12 0.54 -0.51 4.01 4.28 1q0sA1 GLY 110 HA3 0.38 0.06 0.16 -0.51 4.01 4.10 1q0sA1 PHE 111 H 0.19 0.62 0.04 -0.55 8.34 8.64 1q0sA1 PHE 111 HA -0.11 0.01 0.42 -0.75 4.62 4.19 1q0sA1 PHE 111 HB2 -0.07 0.14 -0.07 -0.04 3.15 3.11 1q0sA1 PHE 111 HB3 -0.03 -0.05 0.12 -0.04 3.06 3.06 1q0sA1 PHE 111 HD2 -0.07 0.01 -0.01 -0.04 7.28 7.17 1q0sA1 PHE 111 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 1q0sA1 PHE 111 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.20 1q0sA1 SER 112 H -0.30 0.21 0.22 -0.55 8.46 8.04 1q0sA1 SER 112 HA -0.30 0.03 0.32 -0.75 4.49 3.78 1q0sA1 SER 112 HB2 -0.55 0.17 -0.01 -0.04 3.95 3.53 1q0sA1 SER 112 HB3 -0.34 -0.05 0.15 -0.04 3.93 3.65 1q0sA1 ASN 113 H -0.08 0.64 -0.44 -0.55 8.53 8.10 1q0sA1 ASN 113 HA -0.02 0.33 0.23 -0.75 4.76 4.54 1q0sA1 ASN 113 HB2 -0.01 0.07 -0.15 -0.04 2.88 2.75 1q0sA1 ASN 113 HB3 0.00 -0.09 0.16 -0.04 2.79 2.82 1q0sA1 ASN 113 HD21 -0.09 0.06 -0.01 -0.04 7.03 6.94 1q0sA1 ASN 113 HD22 -0.23 0.48 0.21 -0.04 7.74 8.16 1q0sA1 MET 114 H -0.02 0.32 -0.53 -0.55 8.47 7.70 1q0sA1 MET 114 HA 0.03 0.15 0.81 -0.75 4.52 4.76 1q0sA1 MET 114 HB2 -0.06 0.06 -0.02 -0.04 2.15 2.10 1q0sA1 MET 114 HB3 -0.07 -0.08 -0.06 -0.04 2.03 1.78 1q0sA1 MET 114 HG2 -0.13 0.18 -0.16 -0.04 2.63 2.48 1q0sA1 MET 114 HG3 -0.12 -0.11 -0.05 -0.04 2.56 2.25 1q0sA1 MET 114 HE3 -0.14 -0.05 -0.02 -0.04 2.10 1.84 1q0sA1 ILE 115 H 0.04 0.16 0.12 -0.55 8.25 8.02 1q0sA1 ILE 115 HA 0.10 0.12 0.66 -0.75 4.18 4.30 1q0sA1 ILE 115 HB 0.09 -0.03 0.10 -0.04 1.89 2.01 1q0sA1 ILE 115 HG12 0.28 0.04 -0.11 -0.04 1.49 1.65 1q0sA1 ILE 115 HG13 0.15 0.08 -0.10 -0.04 1.21 1.29 1q0sA1 ILE 115 HG23 0.14 -0.02 -0.25 -0.04 0.93 0.76 1q0sA1 ILE 115 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 1q0sA1 ARG 116 H -0.58 0.18 0.13 -0.55 8.46 7.63 1q0sA1 ARG 116 HA -0.07 0.17 0.93 -0.75 4.34 4.62 1q0sA1 ARG 116 HB2 -0.26 -0.17 0.09 -0.04 1.90 1.52 1q0sA1 ARG 116 HB3 -0.11 0.06 -0.05 -0.04 1.80 1.66 1q0sA1 ARG 116 HG2 -0.10 0.09 -0.55 -0.04 1.67 1.07 1q0sA1 ARG 116 HG3 -0.18 0.09 -0.29 -0.04 1.67 1.25 1q0sA1 ARG 116 HD2 -0.06 0.01 -0.12 -0.04 3.22 3.01 1q0sA1 ARG 116 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.01 1q0sA1 ILE 117 H 0.03 0.21 0.07 -0.55 8.25 8.01 1q0sA1 ILE 117 HA 0.07 0.43 0.90 -0.75 4.18 4.82 1q0sA1 ILE 117 HB 0.14 -0.03 0.00 -0.04 1.89 1.96 1q0sA1 ILE 117 HG12 0.09 -0.14 -0.33 -0.04 1.49 1.07 1q0sA1 ILE 117 HG13 0.13 -0.03 -0.17 -0.04 1.21 1.11 1q0sA1 ILE 117 HG23 0.15 0.07 -0.28 -0.04 0.93 0.82 1q0sA1 ILE 117 HD13 0.23 0.06 -0.34 -0.04 0.88 0.78 1q0sA1 ASN 118 H 0.05 0.46 0.18 -0.55 8.53 8.68 1q0sA1 ASN 118 HA 0.01 0.22 0.72 -0.75 4.76 4.96 1q0sA1 ASN 118 HB2 0.01 -0.09 0.20 -0.04 2.88 2.96 1q0sA1 ASN 118 HB3 0.01 0.09 0.04 -0.04 2.79 2.88 1q0sA1 ASN 118 HD21 0.04 0.04 -0.04 -0.04 7.03 7.03 1q0sA1 ASN 118 HD22 0.02 0.06 -0.03 -0.04 7.74 7.75 1q0sA1 ASP 119 H 0.02 0.17 0.16 -0.55 8.40 8.19 1q0sA1 ASP 119 HA 0.06 0.13 0.38 -0.75 4.63 4.45 1q0sA1 ASP 119 HB2 0.03 0.06 -0.03 -0.04 2.71 2.73 1q0sA1 ASP 119 HB3 0.03 0.06 0.12 -0.04 2.70 2.86 1q0sA1 LYS 120 H 0.03 0.01 -0.19 -0.55 8.42 7.71 1q0sA1 LYS 120 HA 0.03 0.18 0.55 -0.75 4.32 4.32 1q0sA1 LYS 120 HB2 0.03 -0.09 0.01 -0.04 1.87 1.77 1q0sA1 LYS 120 HB3 0.02 0.10 0.07 -0.04 1.79 1.93 1q0sA1 LYS 120 HG2 0.02 0.07 -0.00 -0.04 1.46 1.50 1q0sA1 LYS 120 HG3 0.02 -0.10 -0.00 -0.04 1.46 1.34 1q0sA1 LYS 120 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1q0sA1 LYS 120 HD3 0.01 0.06 0.00 -0.04 1.68 1.70 1q0sA1 LYS 120 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1q0sA1 LYS 120 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1q0sA1 GLY 121 H 0.06 0.30 -0.55 -0.55 8.43 7.70 1q0sA1 GLY 121 HA2 0.09 0.03 0.19 -0.51 4.01 3.82 1q0sA1 GLY 121 HA3 0.06 0.17 0.58 -0.51 4.01 4.31 1q0sA1 ASN 122 H 0.07 -0.11 -0.08 -0.55 8.53 7.87 1q0sA1 ASN 122 HA 0.13 0.27 0.85 -0.75 4.76 5.26 1q0sA1 ASN 122 HB2 0.06 -0.13 -0.01 -0.04 2.88 2.76 1q0sA1 ASN 122 HB3 0.09 0.12 0.00 -0.04 2.79 2.97 1q0sA1 ASN 122 HD21 0.01 0.08 -0.09 -0.04 7.03 6.99 1q0sA1 ASN 122 HD22 0.03 -0.10 -0.07 -0.04 7.74 7.56 1q0sA1 PHE 123 H 0.37 0.18 0.15 -0.55 8.34 8.49 1q0sA1 PHE 123 HA 0.10 0.24 0.67 -0.75 4.62 4.87 1q0sA1 PHE 123 HB2 0.16 0.01 0.08 -0.04 3.15 3.35 1q0sA1 PHE 123 HB3 0.10 0.03 0.13 -0.04 3.06 3.28 1q0sA1 PHE 123 HD2 0.00 0.03 -0.16 -0.04 7.28 7.11 1q0sA1 PHE 123 HE2 0.19 0.08 -0.09 -0.04 7.38 7.51 1q0sA1 PHE 123 HZ 0.16 0.07 -0.17 -0.04 7.32 7.34 1q0sA1 THR 124 H -0.33 0.42 0.33 -0.55 8.28 8.16 1q0sA1 THR 124 HA 0.07 0.26 0.98 -0.75 4.39 4.94 1q0sA1 THR 124 HB -0.00 -0.01 0.03 -0.04 4.32 4.30 1q0sA1 THR 124 HG23 0.02 0.02 -0.21 -0.04 1.22 1.01 1q0sA1 THR 125 H -0.81 -0.05 0.13 -0.55 8.28 7.01 1q0sA1 THR 125 HA -0.04 0.05 0.37 -0.75 4.39 4.02 1q0sA1 THR 125 HB 0.09 -0.04 0.04 -0.04 4.32 4.37 1q0sA1 THR 125 HG23 0.13 0.03 0.03 -0.04 1.22 1.37 1q0sA1 PRO 126 HA 0.26 0.09 0.51 -0.51 4.44 4.79 1q0sA1 PRO 126 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.29 1q0sA1 PRO 126 HB3 0.04 0.00 0.14 -0.04 2.02 2.16 1q0sA1 PRO 126 HG2 -0.06 0.01 0.08 -0.04 2.03 2.02 1q0sA1 PRO 126 HG3 0.03 0.11 0.10 -0.04 2.03 2.22 1q0sA1 PRO 126 HD2 0.13 0.05 0.20 -0.04 3.68 4.01 1q0sA1 PRO 126 HD3 0.05 0.08 0.24 -0.04 3.65 3.98 1q0sA1 PHE 127 H 0.16 0.08 0.16 -0.55 8.34 8.19 1q0sA1 PHE 127 HA -1.45 0.14 0.44 -0.75 4.62 3.00 1q0sA1 PHE 127 HB2 -0.28 0.02 0.18 -0.04 3.15 3.03 1q0sA1 PHE 127 HB3 -0.16 -0.01 0.17 -0.04 3.06 3.02 1q0sA1 PHE 127 HD2 -0.61 0.07 0.06 -0.04 7.28 6.75 1q0sA1 PHE 127 HE2 -0.01 0.10 -0.02 -0.04 7.38 7.41 1q0sA1 PHE 127 HZ 0.01 -0.09 -0.55 -0.04 7.32 6.66 1q0sA1 GLY 128 H -0.50 0.86 0.35 -0.55 8.43 8.59 1q0sA1 GLY 128 HA2 -0.06 0.11 0.65 -0.51 4.01 4.20 1q0sA1 GLY 128 HA3 -0.13 0.03 -0.26 -0.51 4.01 3.14 1q0sA1 LYS 129 H -2.08 0.01 -0.28 -0.55 8.42 5.51 1q0sA1 LYS 129 HA -1.01 0.11 0.36 -0.75 4.32 3.02 1q0sA1 LYS 129 HB2 -0.25 0.03 -0.24 -0.04 1.87 1.38 1q0sA1 LYS 129 HB3 -0.17 -0.02 0.26 -0.04 1.79 1.83 1q0sA1 LYS 129 HG2 -0.02 0.05 0.10 -0.04 1.46 1.55 1q0sA1 LYS 129 HG3 -0.34 -0.05 -0.03 -0.04 1.46 0.99 1q0sA1 LYS 129 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 1q0sA1 LYS 129 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1q0sA1 LYS 129 HE2 -0.10 0.03 -0.07 -0.04 2.99 2.81 1q0sA1 LYS 129 HE3 -0.10 0.04 -0.10 -0.04 2.99 2.79 1q0sA1 ARG 130 H -0.33 0.25 -0.01 -0.55 8.46 7.82 1q0sA1 ARG 130 HA -0.07 0.02 0.60 -0.75 4.34 4.14 1q0sA1 ARG 130 HB2 -0.09 -0.07 0.13 -0.04 1.90 1.83 1q0sA1 ARG 130 HB3 -0.13 0.17 -0.30 -0.04 1.80 1.50 1q0sA1 ARG 130 HG2 -0.13 -0.08 -0.30 -0.04 1.67 1.12 1q0sA1 ARG 130 HG3 -0.12 0.00 -0.12 -0.04 1.67 1.39 1q0sA1 ARG 130 HD2 -0.17 -0.05 -0.36 -0.04 3.22 2.61 1q0sA1 ARG 130 HD3 -0.10 0.20 -0.32 -0.04 3.22 2.96 1q0sA1 THR 131 H -0.07 0.26 0.15 -0.55 8.28 8.08 1q0sA1 THR 131 HA -0.46 0.16 0.41 -0.75 4.39 3.75 1q0sA1 THR 131 HB 0.20 0.10 -0.36 -0.04 4.32 4.22 1q0sA1 THR 131 HG23 0.02 0.03 -0.19 -0.04 1.22 1.04 1q0sA1 ILE 132 H -0.21 0.09 0.07 -0.55 8.25 7.65 1q0sA1 ILE 132 HA -0.26 0.07 0.40 -0.75 4.18 3.63 1q0sA1 ILE 132 HB -0.17 -0.01 0.10 -0.04 1.89 1.76 1q0sA1 ILE 132 HG12 -0.11 -0.01 0.05 -0.04 1.49 1.38 1q0sA1 ILE 132 HG13 -0.04 0.01 -0.18 -0.04 1.21 0.95 1q0sA1 ILE 132 HG23 -1.05 0.01 0.03 -0.04 0.93 -0.11 1q0sA1 ILE 132 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1q0sA1 ASN 133 H -0.07 0.02 0.13 -0.55 8.53 8.05 1q0sA1 ASN 133 HA -0.02 0.24 0.69 -0.75 4.76 4.92 1q0sA1 ASN 133 HB2 -0.02 -0.15 0.25 -0.04 2.88 2.92 1q0sA1 ASN 133 HB3 -0.03 0.20 -0.01 -0.04 2.79 2.91 1q0sA1 ASN 133 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1q0sA1 ASN 133 HD22 -0.03 0.13 -0.01 -0.04 7.74 7.79 1q0sA1 LYS 134 H -0.02 0.20 0.18 -0.55 8.42 8.22 1q0sA1 LYS 134 HA -0.05 0.17 0.59 -0.75 4.32 4.27 1q0sA1 LYS 134 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.96 1q0sA1 LYS 134 HB3 -0.04 0.07 0.05 -0.04 1.79 1.83 1q0sA1 LYS 134 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.47 1q0sA1 LYS 134 HG3 -0.02 0.07 0.05 -0.04 1.46 1.53 1q0sA1 LYS 134 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1q0sA1 LYS 134 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1q0sA1 LYS 134 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 1q0sA1 LYS 134 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 1q0sA1 ASN 135 H -0.02 0.15 0.09 -0.55 8.53 8.21 1q0sA1 ASN 135 HA -0.02 0.09 0.34 -0.75 4.76 4.42 1q0sA1 ASN 135 HB2 -0.00 0.02 0.13 -0.04 2.88 2.99 1q0sA1 ASN 135 HB3 0.02 0.02 0.00 -0.04 2.79 2.79 1q0sA1 ASN 135 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 1q0sA1 ASN 135 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 1q0sA1 SER 136 H -0.02 -0.04 -1.01 -0.55 8.46 6.85 1q0sA1 SER 136 HA 0.20 0.13 0.41 -0.75 4.49 4.48 1q0sA1 SER 136 HB2 -0.06 0.26 0.11 -0.04 3.95 4.22 1q0sA1 SER 136 HB3 -0.17 0.08 0.01 -0.04 3.93 3.80 1q0sA1 GLU 137 H -0.29 0.35 0.06 -0.55 8.60 8.17 1q0sA1 GLU 137 HA -1.38 0.06 0.49 -0.75 4.29 2.70 1q0sA1 GLU 137 HB2 -0.94 0.02 0.15 -0.04 2.09 1.29 1q0sA1 GLU 137 HB3 -0.48 0.07 0.07 -0.04 1.99 1.60 1q0sA1 GLU 137 HG2 -0.72 -0.03 0.07 -0.04 2.34 1.63 1q0sA1 GLU 137 HG3 -2.85 -0.03 0.09 -0.04 2.34 -0.50 1q0sA1 LYS 138 H -0.12 0.26 -0.37 -0.55 8.42 7.63 1q0sA1 LYS 138 HA -0.05 0.06 0.45 -0.75 4.32 4.02 1q0sA1 LYS 138 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 1q0sA1 LYS 138 HB3 -0.02 0.04 -0.05 -0.04 1.79 1.71 1q0sA1 LYS 138 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.35 1q0sA1 LYS 138 HG3 -0.07 0.05 -0.07 -0.04 1.46 1.33 1q0sA1 LYS 138 HD2 -0.03 -0.06 -0.06 -0.04 1.69 1.50 1q0sA1 LYS 138 HD3 -0.04 0.05 -0.03 -0.04 1.68 1.62 1q0sA1 LYS 138 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 1q0sA1 LYS 138 HE3 -0.04 -0.06 -0.08 -0.04 2.99 2.77 1q0sA1 GLN 139 H 0.08 0.42 -0.08 -0.55 8.47 8.34 1q0sA1 GLN 139 HA 0.14 0.06 0.35 -0.75 4.36 4.15 1q0sA1 GLN 139 HB2 0.25 0.04 0.13 -0.04 2.15 2.53 1q0sA1 GLN 139 HB3 0.22 0.19 -0.01 -0.04 2.02 2.37 1q0sA1 GLN 139 HG2 0.09 -0.04 -0.01 -0.04 2.40 2.39 1q0sA1 GLN 139 HG3 0.10 0.08 0.08 -0.04 2.39 2.61 1q0sA1 GLN 139 HE21 0.11 -0.11 -0.20 -0.04 6.97 6.73 1q0sA1 GLN 139 HE22 0.07 -0.04 -0.08 -0.04 7.69 7.60 1q0sA1 TYR 140 H 0.26 0.24 -0.35 -0.55 8.29 7.89 1q0sA1 TYR 140 HA 0.25 0.09 0.39 -0.75 4.56 4.53 1q0sA1 TYR 140 HB2 0.45 0.06 0.11 -0.04 3.06 3.64 1q0sA1 TYR 140 HB3 -0.09 0.07 0.16 -0.04 2.98 3.08 1q0sA1 TYR 140 HD2 0.22 0.03 -0.07 -0.04 7.15 7.29 1q0sA1 TYR 140 HE2 0.18 -0.08 -0.08 -0.04 6.85 6.83 1q0sA1 ASN 141 H 0.13 0.56 -0.04 -0.55 8.53 8.63 1q0sA1 ASN 141 HA 0.03 -0.01 0.44 -0.75 4.76 4.47 1q0sA1 ASN 141 HB2 0.03 0.10 0.18 -0.04 2.88 3.15 1q0sA1 ASN 141 HB3 0.03 -0.02 0.01 -0.04 2.79 2.77 1q0sA1 ASN 141 HD21 -0.09 -0.09 0.00 -0.04 7.03 6.81 1q0sA1 ASN 141 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.62 1q0sA1 HIS 142 H 0.16 0.54 -0.27 -0.55 8.41 8.30 1q0sA1 HIS 142 HA -0.02 -0.01 0.34 -0.75 4.63 4.19 1q0sA1 HIS 142 HB2 0.01 0.00 0.06 -0.04 3.26 3.30 1q0sA1 HIS 142 HB3 0.04 0.16 0.01 -0.04 3.20 3.37 1q0sA1 HIS 142 HD2 0.00 0.17 -0.22 -0.04 6.97 6.88 1q0sA1 HIS 142 HE1 -0.04 0.00 -0.05 -0.04 7.75 7.63 1q0sA1 PHE 143 H 0.18 0.43 -0.30 -0.55 8.34 8.10 1q0sA1 PHE 143 HA -0.14 0.01 0.34 -0.75 4.62 4.08 1q0sA1 PHE 143 HB2 -0.05 -0.03 0.10 -0.04 3.15 3.13 1q0sA1 PHE 143 HB3 -0.19 0.19 0.24 -0.04 3.06 3.25 1q0sA1 PHE 143 HD2 -0.22 -0.01 -0.12 -0.04 7.28 6.89 1q0sA1 PHE 143 HE2 -0.09 0.00 -0.26 -0.04 7.38 6.99 1q0sA1 PHE 143 HZ -0.01 0.15 -0.08 -0.04 7.32 7.34 1q0sA1 LYS 144 H -0.05 0.58 0.00 -0.55 8.42 8.40 1q0sA1 LYS 144 HA -0.20 0.04 0.40 -0.75 4.32 3.80 1q0sA1 LYS 144 HB2 -0.09 0.03 0.19 -0.04 1.87 1.96 1q0sA1 LYS 144 HB3 -0.06 -0.05 0.07 -0.04 1.79 1.71 1q0sA1 LYS 144 HG2 -0.47 0.09 0.07 -0.04 1.46 1.11 1q0sA1 LYS 144 HG3 -0.29 -0.17 0.03 -0.04 1.46 0.98 1q0sA1 LYS 144 HD2 0.05 -0.01 0.07 -0.04 1.69 1.76 1q0sA1 LYS 144 HD3 -0.03 0.12 0.08 -0.04 1.68 1.81 1q0sA1 LYS 144 HE2 0.12 -0.14 0.12 -0.04 2.99 3.05 1q0sA1 LYS 144 HE3 0.02 -0.09 0.08 -0.04 2.99 2.97 1q0sA1 GLN 145 H -0.13 0.63 -0.17 -0.55 8.47 8.25 1q0sA1 GLN 145 HA -0.10 0.02 0.55 -0.75 4.36 4.08 1q0sA1 GLN 145 HB2 -0.08 -0.06 0.11 -0.04 2.15 2.07 1q0sA1 GLN 145 HB3 -0.05 -0.09 0.09 -0.04 2.02 1.92 1q0sA1 GLN 145 HG2 -0.08 0.26 0.17 -0.04 2.40 2.72 1q0sA1 GLN 145 HG3 -0.24 0.19 0.01 -0.04 2.39 2.30 1q0sA1 GLN 145 HE21 0.13 -0.07 -0.03 -0.04 6.97 6.95 1q0sA1 GLN 145 HE22 -0.08 0.11 -0.03 -0.04 7.69 7.65 1q0sA1 ASN 146 H -0.33 0.44 -0.36 -0.55 8.53 7.73 1q0sA1 ASN 146 HA -0.21 0.14 1.10 -0.75 4.76 5.03 1q0sA1 ASN 146 HB2 -0.40 0.05 0.13 -0.04 2.88 2.61 1q0sA1 ASN 146 HB3 -0.26 0.09 0.28 -0.04 2.79 2.85 1q0sA1 ASN 146 HD21 -0.14 -0.11 -0.07 -0.04 7.03 6.66 1q0sA1 ASN 146 HD22 -0.16 -0.02 0.03 -0.04 7.74 7.54 1q0sA1 CYS 147 H -0.38 0.29 -0.04 -0.55 8.50 7.83 1q0sA1 CYS 147 HA -0.38 0.12 0.69 -0.75 4.58 4.26 1q0sA1 CYS 147 HB2 -0.40 -0.06 0.09 -0.04 2.97 2.56 1q0sA1 CYS 147 HB3 -1.35 0.09 0.01 -0.04 2.97 1.67 1q0sA1 ASP 148 H -0.18 0.15 -0.18 -0.55 8.40 7.64 1q0sA1 ASP 148 HA -0.09 0.09 0.43 -0.75 4.63 4.31 1q0sA1 ASP 148 HB2 -0.11 0.03 0.09 -0.04 2.71 2.68 1q0sA1 ASP 148 HB3 -0.08 0.00 -0.06 -0.04 2.70 2.52 1q0sA1 LYS 149 H -0.14 0.17 -0.18 -0.55 8.42 7.71 1q0sA1 LYS 149 HA -0.08 0.08 0.47 -0.75 4.32 4.03 1q0sA1 LYS 149 HB2 -0.07 -0.15 0.21 -0.04 1.87 1.82 1q0sA1 LYS 149 HB3 -0.09 -0.02 0.11 -0.04 1.79 1.75 1q0sA1 LYS 149 HG2 -0.17 0.11 -0.05 -0.04 1.46 1.31 1q0sA1 LYS 149 HG3 -0.15 -0.03 -0.22 -0.04 1.46 1.02 1q0sA1 LYS 149 HD2 -0.10 -0.05 0.02 -0.04 1.69 1.52 1q0sA1 LYS 149 HD3 -0.11 -0.10 0.05 -0.04 1.68 1.48 1q0sA1 LYS 149 HE2 -0.19 0.18 0.12 -0.04 2.99 3.06 1q0sA1 LYS 149 HE3 -0.18 0.10 0.00 -0.04 2.99 2.87 1q0sA1 ILE 150 H -0.20 0.36 -0.72 -0.55 8.25 7.14 1q0sA1 ILE 150 HA -0.25 0.27 1.19 -0.75 4.18 4.63 1q0sA1 ILE 150 HB -0.51 0.10 0.04 -0.04 1.89 1.48 1q0sA1 ILE 150 HG12 -0.28 0.00 -0.22 -0.04 1.49 0.95 1q0sA1 ILE 150 HG13 -0.27 -0.01 -0.18 -0.04 1.21 0.71 1q0sA1 ILE 150 HG23 -1.03 -0.06 -0.30 -0.04 0.93 -0.50 1q0sA1 ILE 150 HD13 -0.28 -0.02 -0.20 -0.04 0.88 0.34 1q0sA1 ILE 151 H -0.26 0.70 0.43 -0.55 8.25 8.57 1q0sA1 ILE 151 HA -0.11 0.14 0.89 -0.75 4.18 4.35 1q0sA1 ILE 151 HB -0.08 -0.02 0.18 -0.04 1.89 1.93 1q0sA1 ILE 151 HG12 -0.05 0.06 -0.04 -0.04 1.49 1.42 1q0sA1 ILE 151 HG13 -0.08 0.04 -0.17 -0.04 1.21 0.96 1q0sA1 ILE 151 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.84 1q0sA1 ILE 151 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1q0sA1 PHE 152 H 0.16 0.16 0.15 -0.55 8.34 8.26 1q0sA1 PHE 152 HA 0.02 0.30 1.06 -0.75 4.62 5.26 1q0sA1 PHE 152 HB2 0.06 -0.03 0.04 -0.04 3.15 3.18 1q0sA1 PHE 152 HB3 0.08 -0.02 0.04 -0.04 3.06 3.12 1q0sA1 PHE 152 HD2 0.09 0.02 -0.04 -0.04 7.28 7.31 1q0sA1 PHE 152 HE2 -0.05 0.02 -0.11 -0.04 7.38 7.20 1q0sA1 PHE 152 HZ 0.04 0.03 -0.11 -0.04 7.32 7.24 1q0sA1 SER 153 H 0.18 0.63 0.39 -0.55 8.46 9.11 1q0sA1 SER 153 HA 0.08 0.12 0.57 -0.75 4.49 4.50 1q0sA1 SER 153 HB2 0.02 -0.04 0.02 -0.04 3.95 3.92 1q0sA1 SER 153 HB3 0.03 0.11 -0.25 -0.04 3.93 3.78 1q0sA1 SER 154 H 0.02 0.20 0.00 -0.55 8.46 8.15 1q0sA1 SER 154 HA -0.00 0.38 0.94 -0.75 4.49 5.05 1q0sA1 SER 154 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1q0sA1 SER 154 HB3 0.01 -0.03 -0.05 -0.04 3.93 3.82 1q0sA1 LEU 155 H -0.03 0.18 -0.20 -0.55 8.37 7.77 1q0sA1 LEU 155 HA -0.02 0.22 0.95 -0.75 4.35 4.74 1q0sA1 LEU 155 HB2 -0.03 0.02 -0.26 -0.04 1.64 1.34 1q0sA1 LEU 155 HB3 -0.02 -0.00 -0.08 -0.04 1.64 1.50 1q0sA1 LEU 155 HG -0.00 -0.18 -0.33 -0.04 1.64 1.08 1q0sA1 LEU 155 HD13 -0.01 0.04 -0.18 -0.04 0.93 0.74 1q0sA1 LEU 155 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.82 1q0sA1 HIS 156 H 0.04 0.16 0.13 -0.55 8.41 8.19 1q0sA1 HIS 156 HA -0.09 0.05 0.45 -0.75 4.63 4.29 1q0sA1 HIS 156 HB2 -0.10 0.10 0.16 -0.04 3.26 3.38 1q0sA1 HIS 156 HB3 -0.17 -0.04 0.13 -0.04 3.20 3.07 1q0sA1 HIS 156 HD2 -0.03 0.06 0.06 -0.04 6.97 7.02 1q0sA1 HIS 156 HE1 -0.71 0.05 0.01 -0.04 7.75 7.05 1q0sA1 PHE 157 H -0.28 0.13 0.16 -0.55 8.34 7.80 1q0sA1 PHE 157 HA -0.23 0.14 0.23 -0.75 4.62 4.01 1q0sA1 PHE 157 HB2 -0.27 0.07 0.05 -0.04 3.15 2.96 1q0sA1 PHE 157 HB3 -0.77 0.01 0.10 -0.04 3.06 2.36 1q0sA1 PHE 157 HD2 0.05 0.03 -0.15 -0.04 7.28 7.17 1q0sA1 PHE 157 HE2 0.14 0.03 -0.12 -0.04 7.38 7.39 1q0sA1 PHE 157 HZ 0.10 0.02 -0.07 -0.04 7.32 7.34 1q0sA1 LYS 158 H -0.17 -0.09 -0.63 -0.55 8.42 6.98 1q0sA1 LYS 158 HA -0.12 0.14 0.40 -0.75 4.32 3.99 1q0sA1 LYS 158 HB2 -0.43 0.00 0.02 -0.04 1.87 1.41 1q0sA1 LYS 158 HB3 -0.36 -0.12 0.01 -0.04 1.79 1.29 1q0sA1 LYS 158 HG2 -0.16 0.07 -0.49 -0.04 1.46 0.83 1q0sA1 LYS 158 HG3 -0.15 0.04 -0.07 -0.04 1.46 1.24 1q0sA1 LYS 158 HD2 -0.29 -0.01 -0.03 -0.04 1.69 1.32 1q0sA1 LYS 158 HD3 -0.47 -0.06 -0.04 -0.04 1.68 1.06 1q0sA1 LYS 158 HE2 -0.15 0.02 -0.09 -0.04 2.99 2.73 1q0sA1 LYS 158 HE3 -0.13 0.03 -0.06 -0.04 2.99 2.79 1q0sA1 ASP 159 H -0.06 0.30 -0.15 -0.55 8.40 7.94 1q0sA1 ASP 159 HA -0.05 0.16 0.53 -0.75 4.63 4.53 1q0sA1 ASP 159 HB2 -0.03 -0.04 0.00 -0.04 2.71 2.61 1q0sA1 ASP 159 HB3 -0.03 0.01 0.11 -0.04 2.70 2.75 1q0sA1 VAL 160 H -0.02 0.25 -0.62 -0.55 8.24 7.30 1q0sA1 VAL 160 HA -0.02 0.01 0.47 -0.75 4.13 3.84 1q0sA1 VAL 160 HB -0.00 0.12 -0.02 -0.04 2.12 2.18 1q0sA1 VAL 160 HG13 -0.02 0.00 -0.29 -0.04 0.97 0.61 1q0sA1 VAL 160 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.64 1q0sA1 LYS 161 H -0.01 0.10 0.09 -0.55 8.42 8.05 1q0sA1 LYS 161 HA -0.00 0.09 0.50 -0.75 4.32 4.15 1q0sA1 LYS 161 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.89 1q0sA1 LYS 161 HB3 0.00 0.03 -0.05 -0.04 1.79 1.72 1q0sA1 LYS 161 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.40 1q0sA1 LYS 161 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1q0sA1 LYS 161 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 1q0sA1 LYS 161 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1q0sA1 LYS 161 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1q0sA1 LYS 161 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1q0sA1 ILE 162 H 0.01 0.20 0.14 -0.55 8.25 8.04 1q0sA1 ILE 162 HA -0.00 0.10 0.72 -0.75 4.18 4.24 1q0sA1 ILE 162 HB 0.02 -0.02 0.08 -0.04 1.89 1.92 1q0sA1 ILE 162 HG12 0.01 0.17 -0.07 -0.04 1.49 1.56 1q0sA1 ILE 162 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.10 1q0sA1 ILE 162 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1q0sA1 ILE 162 HD13 -0.02 0.01 -0.26 -0.04 0.88 0.57 1q0sA1 LEU 163 H 0.00 0.16 0.08 -0.55 8.37 8.06 1q0sA1 LEU 163 HA 0.02 0.15 0.78 -0.75 4.35 4.54 1q0sA1 LEU 163 HB2 0.01 -0.02 -0.00 -0.04 1.64 1.60 1q0sA1 LEU 163 HB3 0.02 0.14 -0.04 -0.04 1.64 1.72 1q0sA1 LEU 163 HG 0.01 -0.01 -0.04 -0.04 1.64 1.57 1q0sA1 LEU 163 HD13 0.01 0.02 -0.36 -0.04 0.93 0.56 1q0sA1 LEU 163 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1q0sA1 ASP 164 H 0.02 0.10 0.14 -0.55 8.40 8.12 1q0sA1 ASP 164 HA 0.04 0.08 0.45 -0.75 4.63 4.45 1q0sA1 ASP 164 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1q0sA1 ASP 164 HB3 0.03 0.05 0.04 -0.04 2.70 2.79 1q0sA1 GLY 165 H 0.06 0.19 0.17 -0.55 8.43 8.31 1q0sA1 GLY 165 HA2 0.07 0.04 0.36 -0.51 4.01 3.97 1q0sA1 GLY 165 HA3 0.06 0.14 0.68 -0.51 4.01 4.38 1q0sA1 ASP 166 H 0.05 0.35 -0.12 -0.55 8.40 8.14 1q0sA1 ASP 166 HA 0.10 0.09 1.31 -0.75 4.63 5.38 1q0sA1 ASP 166 HB2 -0.05 0.20 0.03 -0.04 2.71 2.85 1q0sA1 ASP 166 HB3 0.02 -0.09 -0.07 -0.04 2.70 2.52 1q0sA1 PHE 167 H -0.10 0.53 0.34 -0.55 8.34 8.55 1q0sA1 PHE 167 HA -0.11 0.26 0.84 -0.75 4.62 4.86 1q0sA1 PHE 167 HB2 -0.07 0.10 -0.05 -0.04 3.15 3.09 1q0sA1 PHE 167 HB3 -0.82 -0.04 0.11 -0.04 3.06 2.27 1q0sA1 PHE 167 HD2 -0.62 -0.01 -0.21 -0.04 7.28 6.39 1q0sA1 PHE 167 HE2 -0.82 0.01 -0.35 -0.04 7.38 6.18 1q0sA1 PHE 167 HZ 0.26 -0.03 -0.21 -0.04 7.32 7.29 1q0sA1 VAL 168 H -0.31 0.68 0.30 -0.55 8.24 8.36 1q0sA1 VAL 168 HA -0.44 0.16 1.01 -0.75 4.13 4.11 1q0sA1 VAL 168 HB -0.11 -0.04 0.20 -0.04 2.12 2.13 1q0sA1 VAL 168 HG13 -0.14 -0.02 -0.13 -0.04 0.97 0.64 1q0sA1 VAL 168 HG23 -0.08 0.04 -0.12 -0.04 0.95 0.75 1q0sA1 TYR 169 H -0.59 0.61 0.33 -0.55 8.29 8.09 1q0sA1 TYR 169 HA -0.45 0.21 0.99 -0.75 4.56 4.56 1q0sA1 TYR 169 HB2 -0.82 0.06 -0.06 -0.04 3.06 2.21 1q0sA1 TYR 169 HB3 -0.34 -0.04 0.08 -0.04 2.98 2.64 1q0sA1 TYR 169 HD2 0.22 -0.04 -0.15 -0.04 7.15 7.13 1q0sA1 TYR 169 HE2 0.28 -0.02 -0.18 -0.04 6.85 6.88 1q0sA1 VAL 170 H -0.61 0.78 0.38 -0.55 8.24 8.25 1q0sA1 VAL 170 HA -0.13 -0.03 1.00 -0.75 4.13 4.22 1q0sA1 VAL 170 HB -0.06 0.01 -0.11 -0.04 2.12 1.92 1q0sA1 VAL 170 HG13 -0.21 0.02 0.10 -0.04 0.97 0.83 1q0sA1 VAL 170 HG23 -0.40 -0.02 -0.13 -0.04 0.95 0.36 1q0sA1 ASP 171 H -0.21 0.10 0.00 -0.55 8.40 7.75 1q0sA1 ASP 171 HA -0.20 0.27 0.85 -0.75 4.63 4.79 1q0sA1 ASP 171 HB2 0.04 -0.02 -0.08 -0.04 2.71 2.61 1q0sA1 ASP 171 HB3 0.04 -0.00 0.14 -0.04 2.70 2.83 1q0sA1 PRO 172 HA -1.22 0.06 0.51 -0.51 4.44 3.28 1q0sA1 PRO 172 HB2 -1.52 0.11 0.00 -0.04 2.28 0.83 1q0sA1 PRO 172 HB3 -2.29 -0.05 0.07 -0.04 2.02 -0.29 1q0sA1 PRO 172 HG2 -0.56 0.02 -0.01 -0.04 2.03 1.43 1q0sA1 PRO 172 HG3 -1.04 -0.02 -0.04 -0.04 2.03 0.89 1q0sA1 PRO 172 HD2 -0.30 0.21 0.09 -0.04 3.68 3.64 1q0sA1 PRO 172 HD3 -0.46 0.23 -0.33 -0.04 3.65 3.04 1q0sA1 PRO 173 HA -0.17 0.04 0.32 -0.51 4.44 4.12 1q0sA1 PRO 173 HB2 -0.39 -0.03 -0.07 -0.04 2.28 1.74 1q0sA1 PRO 173 HB3 0.15 -0.00 -0.10 -0.04 2.02 2.02 1q0sA1 PRO 173 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 1q0sA1 PRO 173 HG3 -0.17 0.02 -0.03 -0.04 2.03 1.81 1q0sA1 PRO 173 HD2 -1.96 0.05 0.15 -0.04 3.68 1.89 1q0sA1 PRO 173 HD3 -0.75 0.11 0.19 -0.04 3.65 3.16 1q0sA1 TYR 174 H -0.10 0.12 0.06 -0.55 8.29 7.82 1q0sA1 TYR 174 HA -0.11 0.13 0.71 -0.75 4.56 4.53 1q0sA1 TYR 174 HB2 -0.00 -0.01 0.05 -0.04 3.06 3.05 1q0sA1 TYR 174 HB3 0.00 -0.06 -0.07 -0.04 2.98 2.81 1q0sA1 TYR 174 HD2 -0.11 0.05 -0.21 -0.04 7.15 6.83 1q0sA1 TYR 174 HE2 -0.09 0.13 -0.13 -0.04 6.85 6.72 1q0sA1 LEU 175 H 0.17 0.21 0.13 -0.55 8.37 8.33 1q0sA1 LEU 175 HA 0.29 0.06 0.27 -0.75 4.35 4.22 1q0sA1 LEU 175 HB2 0.24 0.02 0.12 -0.04 1.64 1.99 1q0sA1 LEU 175 HB3 0.13 0.01 -0.04 -0.04 1.64 1.71 1q0sA1 LEU 175 HG 0.26 -0.03 -0.06 -0.04 1.64 1.77 1q0sA1 LEU 175 HD13 0.09 -0.03 0.01 -0.04 0.93 0.96 1q0sA1 LEU 175 HD23 0.10 0.01 0.02 -0.04 0.89 0.98 1q0sA1 ILE 176 H 0.14 -0.01 -0.58 -0.55 8.25 7.25 1q0sA1 ILE 176 HA 0.11 0.25 0.89 -0.75 4.18 4.68 1q0sA1 ILE 176 HB 0.10 0.15 0.04 -0.04 1.89 2.14 1q0sA1 ILE 176 HG12 0.06 -0.07 -0.06 -0.04 1.49 1.38 1q0sA1 ILE 176 HG13 0.11 0.03 -0.01 -0.04 1.21 1.30 1q0sA1 ILE 176 HG23 0.07 -0.04 -0.36 -0.04 0.93 0.56 1q0sA1 ILE 176 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 1q0sA1 THR 177 H 0.14 0.52 -0.15 -0.55 8.28 8.24 1q0sA1 THR 177 HA 0.19 0.15 0.68 -0.75 4.39 4.65 1q0sA1 THR 177 HB 0.24 -0.10 -0.06 -0.04 4.32 4.36 1q0sA1 THR 177 HG23 0.01 -0.04 -0.23 -0.04 1.22 0.93 1q0sA1 VAL 178 H 0.08 0.16 0.11 -0.55 8.24 8.04 1q0sA1 VAL 178 HA 0.00 0.11 0.62 -0.75 4.13 4.11 1q0sA1 VAL 178 HB -0.00 0.01 0.02 -0.04 2.12 2.10 1q0sA1 VAL 178 HG13 0.07 0.02 -0.00 -0.04 0.97 1.01 1q0sA1 VAL 178 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 1q0sA1 ALA 179 H -0.09 0.29 0.18 -0.55 8.40 8.23 1q0sA1 ALA 179 HA -0.25 0.05 0.41 -0.75 4.34 3.79 1q0sA1 ALA 179 HB3 -0.56 0.05 -0.08 -0.04 1.41 0.78 1q0sA1 ASP 180 H -0.35 0.19 0.14 -0.55 8.40 7.83 1q0sA1 ASP 180 HA -0.14 0.11 0.41 -0.75 4.63 4.26 1q0sA1 ASP 180 HB2 -0.14 0.06 0.12 -0.04 2.71 2.71 1q0sA1 ASP 180 HB3 -0.24 -0.04 0.19 -0.04 2.70 2.56 1q0sA1 TYR 181 H -0.67 0.12 -0.08 -0.55 8.29 7.11 1q0sA1 TYR 181 HA 0.13 0.13 0.46 -0.75 4.56 4.52 1q0sA1 TYR 181 HB2 0.28 -0.00 0.16 -0.04 3.06 3.46 1q0sA1 TYR 181 HB3 0.19 0.03 0.11 -0.04 2.98 3.26 1q0sA1 TYR 181 HD2 -0.05 0.00 -0.18 -0.04 7.15 6.88 1q0sA1 TYR 181 HE2 -0.22 0.02 -0.02 -0.04 6.85 6.59 1q0sA1 ASN 182 H -0.06 0.49 -0.63 -0.55 8.53 7.78 1q0sA1 ASN 182 HA 0.27 0.01 0.47 -0.75 4.76 4.76 1q0sA1 ASN 182 HB2 0.01 0.18 0.13 -0.04 2.88 3.16 1q0sA1 ASN 182 HB3 0.12 0.01 0.08 -0.04 2.79 2.96 1q0sA1 ASN 182 HD21 0.07 -0.07 -0.10 -0.04 7.03 6.89 1q0sA1 ASN 182 HD22 0.16 -0.08 -0.14 -0.04 7.74 7.64 1q0sA1 LYS 183 H -0.02 0.30 -0.31 -0.55 8.42 7.84 1q0sA1 LYS 183 HA -0.02 0.10 0.41 -0.75 4.32 4.05 1q0sA1 LYS 183 HB2 -0.20 -0.01 0.13 -0.04 1.87 1.75 1q0sA1 LYS 183 HB3 -0.13 0.04 0.15 -0.04 1.79 1.80 1q0sA1 LYS 183 HG2 -0.42 -0.06 0.04 -0.04 1.46 0.97 1q0sA1 LYS 183 HG3 -1.06 -0.00 -0.22 -0.04 1.46 0.14 1q0sA1 LYS 183 HD2 -0.26 -0.04 0.00 -0.04 1.69 1.36 1q0sA1 LYS 183 HD3 -0.16 0.03 0.05 -0.04 1.68 1.56 1q0sA1 LYS 183 HE2 -0.11 -0.08 -0.05 -0.04 2.99 2.71 1q0sA1 LYS 183 HE3 -0.35 -0.00 -0.03 -0.04 2.99 2.57 1q0sA1 PHE 184 H 0.24 0.28 -0.47 -0.55 8.34 7.85 1q0sA1 PHE 184 HA 0.17 0.16 0.79 -0.75 4.62 4.99 1q0sA1 PHE 184 HB2 0.31 0.07 0.05 -0.04 3.15 3.55 1q0sA1 PHE 184 HB3 0.27 -0.07 0.10 -0.04 3.06 3.33 1q0sA1 PHE 184 HD2 0.17 0.08 0.06 -0.04 7.28 7.55 1q0sA1 PHE 184 HE2 0.11 -0.00 -0.03 -0.04 7.38 7.42 1q0sA1 PHE 184 HZ 0.09 0.03 -0.06 -0.04 7.32 7.33 1q0sA1 TRP 185 H 0.45 0.33 -0.18 -0.55 7.97 8.02 1q0sA1 TRP 185 HA 0.16 0.10 0.89 -0.75 4.62 5.01 1q0sA1 TRP 185 HB2 0.15 -0.03 0.09 -0.04 3.23 3.40 1q0sA1 TRP 185 HB3 0.09 0.06 -0.03 -0.04 3.23 3.31 1q0sA1 TRP 185 HD1 0.04 -0.04 -0.13 -0.04 7.22 7.05 1q0sA1 TRP 185 HE1 -0.06 -0.05 0.01 -0.04 10.20 10.07 1q0sA1 TRP 185 HE3 0.21 0.02 -0.18 -0.04 7.59 7.60 1q0sA1 TRP 185 HZ2 -0.22 0.02 -0.10 -0.04 7.44 7.09 1q0sA1 TRP 185 HZ3 0.42 -0.03 0.00 -0.04 7.13 7.48 1q0sA1 TRP 185 HH2 -0.23 0.03 -0.06 -0.04 7.19 6.89 1q0sA1 SER 186 H -0.94 0.22 0.29 -0.55 8.46 7.49 1q0sA1 SER 186 HA -0.03 0.21 0.55 -0.75 4.49 4.46 1q0sA1 SER 186 HB2 -0.08 -0.02 0.17 -0.04 3.95 3.98 1q0sA1 SER 186 HB3 -0.05 0.33 -0.19 -0.04 3.93 3.97 1q0sA1 GLU 187 H -0.07 0.29 0.19 -0.55 8.60 8.47 1q0sA1 GLU 187 HA -0.08 0.06 0.45 -0.75 4.29 3.97 1q0sA1 GLU 187 HB2 -0.05 0.03 0.12 -0.04 2.09 2.15 1q0sA1 GLU 187 HB3 -0.04 0.04 0.08 -0.04 1.99 2.04 1q0sA1 GLU 187 HG2 0.01 -0.00 0.10 -0.04 2.34 2.40 1q0sA1 GLU 187 HG3 -0.00 -0.00 0.14 -0.04 2.34 2.43 1q0sA1 ASP 188 H -0.14 0.07 -0.28 -0.55 8.40 7.51 1q0sA1 ASP 188 HA -0.10 0.12 0.41 -0.75 4.63 4.31 1q0sA1 ASP 188 HB2 -0.12 -0.01 0.03 -0.04 2.71 2.56 1q0sA1 ASP 188 HB3 -0.08 0.08 0.00 -0.04 2.70 2.66 1q0sA1 GLU 189 H -0.41 0.09 -0.13 -0.55 8.60 7.60 1q0sA1 GLU 189 HA -0.19 0.08 0.42 -0.75 4.29 3.85 1q0sA1 GLU 189 HB2 -2.00 -0.06 0.26 -0.04 2.09 0.25 1q0sA1 GLU 189 HB3 -1.67 0.02 0.08 -0.04 1.99 0.37 1q0sA1 GLU 189 HG2 -0.32 -0.10 0.09 -0.04 2.34 1.97 1q0sA1 GLU 189 HG3 -0.32 0.30 0.21 -0.04 2.34 2.49 1q0sA1 GLU 190 H -0.63 0.44 -0.05 -0.55 8.60 7.82 1q0sA1 GLU 190 HA 0.11 0.04 0.38 -0.75 4.29 4.07 1q0sA1 GLU 190 HB2 -0.07 0.04 0.16 -0.04 2.09 2.18 1q0sA1 GLU 190 HB3 -0.04 0.03 -0.03 -0.04 1.99 1.90 1q0sA1 GLU 190 HG2 0.23 0.03 0.07 -0.04 2.34 2.62 1q0sA1 GLU 190 HG3 0.86 0.02 0.05 -0.04 2.34 3.23 1q0sA1 LYS 191 H -0.14 0.47 -0.24 -0.55 8.42 7.96 1q0sA1 LYS 191 HA -0.13 0.00 0.42 -0.75 4.32 3.86 1q0sA1 LYS 191 HB2 -0.07 0.00 0.15 -0.04 1.87 1.91 1q0sA1 LYS 191 HB3 -0.07 0.14 0.19 -0.04 1.79 2.01 1q0sA1 LYS 191 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 1q0sA1 LYS 191 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 1q0sA1 LYS 191 HD2 -0.03 0.06 -0.42 -0.04 1.69 1.26 1q0sA1 LYS 191 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 1q0sA1 LYS 191 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1q0sA1 LYS 191 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1q0sA1 ASP 192 H -0.04 0.46 -0.14 -0.55 8.40 8.14 1q0sA1 ASP 192 HA 0.03 0.06 0.48 -0.75 4.63 4.45 1q0sA1 ASP 192 HB2 0.21 0.07 0.18 -0.04 2.71 3.13 1q0sA1 ASP 192 HB3 0.14 -0.03 0.04 -0.04 2.70 2.81 1q0sA1 LEU 193 H 0.03 0.58 -0.07 -0.55 8.37 8.37 1q0sA1 LEU 193 HA -0.11 0.03 0.39 -0.75 4.35 3.90 1q0sA1 LEU 193 HB2 -0.25 -0.04 0.06 -0.04 1.64 1.38 1q0sA1 LEU 193 HB3 -0.11 0.08 0.20 -0.04 1.64 1.78 1q0sA1 LEU 193 HG -0.32 0.03 -0.23 -0.04 1.64 1.08 1q0sA1 LEU 193 HD13 -0.43 -0.02 -0.01 -0.04 0.93 0.43 1q0sA1 LEU 193 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.53 1q0sA1 LEU 194 H -0.28 0.67 -0.00 -0.55 8.37 8.21 1q0sA1 LEU 194 HA -0.67 0.02 0.36 -0.75 4.35 3.31 1q0sA1 LEU 194 HB2 -0.52 0.08 0.08 -0.04 1.64 1.24 1q0sA1 LEU 194 HB3 -1.61 0.00 0.01 -0.04 1.64 -0.00 1q0sA1 LEU 194 HG -0.51 0.18 0.06 -0.04 1.64 1.33 1q0sA1 LEU 194 HD13 -0.74 -0.03 -0.10 -0.04 0.93 0.02 1q0sA1 LEU 194 HD23 -1.54 -0.01 -0.06 -0.04 0.89 -0.76 1q0sA1 ASN 195 H -0.09 0.39 -0.39 -0.55 8.53 7.90 1q0sA1 ASN 195 HA 0.09 0.03 0.47 -0.75 4.76 4.60 1q0sA1 ASN 195 HB2 0.01 0.05 0.13 -0.04 2.88 3.03 1q0sA1 ASN 195 HB3 0.03 0.10 0.13 -0.04 2.79 3.00 1q0sA1 ASN 195 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.98 1q0sA1 ASN 195 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1q0sA1 LEU 196 H 0.02 0.50 -0.15 -0.55 8.37 8.19 1q0sA1 LEU 196 HA 0.05 0.03 0.46 -0.75 4.35 4.14 1q0sA1 LEU 196 HB2 0.17 -0.01 0.12 -0.04 1.64 1.88 1q0sA1 LEU 196 HB3 0.05 0.16 0.24 -0.04 1.64 2.05 1q0sA1 LEU 196 HG 0.01 -0.03 -0.30 -0.04 1.64 1.27 1q0sA1 LEU 196 HD13 0.07 -0.00 0.03 -0.04 0.93 0.98 1q0sA1 LEU 196 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1q0sA1 LEU 197 H -0.13 0.57 -0.08 -0.55 8.37 8.18 1q0sA1 LEU 197 HA -0.29 0.01 0.37 -0.75 4.35 3.68 1q0sA1 LEU 197 HB2 -0.18 0.13 0.13 -0.04 1.64 1.68 1q0sA1 LEU 197 HB3 -1.06 -0.01 -0.04 -0.04 1.64 0.49 1q0sA1 LEU 197 HG -0.36 0.16 -0.03 -0.04 1.64 1.37 1q0sA1 LEU 197 HD13 -0.57 -0.02 -0.10 -0.04 0.93 0.21 1q0sA1 LEU 197 HD23 -0.58 -0.02 -0.05 -0.04 0.89 0.20 1q0sA1 ASP 198 H 0.17 0.54 -0.18 -0.55 8.40 8.39 1q0sA1 ASP 198 HA 0.33 0.01 0.38 -0.75 4.63 4.60 1q0sA1 ASP 198 HB2 0.20 0.11 0.14 -0.04 2.71 3.11 1q0sA1 ASP 198 HB3 0.19 -0.04 0.02 -0.04 2.70 2.83 1q0sA1 SER 199 H 0.08 0.37 -0.52 -0.55 8.46 7.84 1q0sA1 SER 199 HA 0.08 0.00 0.47 -0.75 4.49 4.29 1q0sA1 SER 199 HB2 0.06 0.01 0.14 -0.04 3.95 4.11 1q0sA1 SER 199 HB3 0.05 0.23 0.27 -0.04 3.93 4.44 1q0sA1 LEU 200 H 0.05 0.56 0.06 -0.55 8.37 8.49 1q0sA1 LEU 200 HA 0.07 -0.01 0.43 -0.75 4.35 4.09 1q0sA1 LEU 200 HB2 0.12 0.08 0.14 -0.04 1.64 1.94 1q0sA1 LEU 200 HB3 0.11 0.01 -0.02 -0.04 1.64 1.70 1q0sA1 LEU 200 HG 0.00 0.20 -0.06 -0.04 1.64 1.74 1q0sA1 LEU 200 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1q0sA1 LEU 200 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1q0sA1 ASN 201 H 0.21 0.61 -0.09 -0.55 8.53 8.71 1q0sA1 ASN 201 HA 0.20 0.08 0.37 -0.75 4.76 4.66 1q0sA1 ASN 201 HB2 0.48 -0.03 0.11 -0.04 2.88 3.40 1q0sA1 ASN 201 HB3 0.30 0.15 0.12 -0.04 2.79 3.32 1q0sA1 ASN 201 HD21 0.12 -0.04 -0.05 -0.04 7.03 7.02 1q0sA1 ASN 201 HD22 0.17 0.07 -0.16 -0.04 7.74 7.77 1q0sA1 ASP 202 H 0.12 0.32 -0.53 -0.55 8.40 7.76 1q0sA1 ASP 202 HA 0.07 0.02 0.49 -0.75 4.63 4.46 1q0sA1 ASP 202 HB2 0.08 0.16 0.23 -0.04 2.71 3.14 1q0sA1 ASP 202 HB3 0.06 -0.08 0.02 -0.04 2.70 2.65 1q0sA1 ARG 203 H 0.08 0.49 -0.16 -0.55 8.46 8.31 1q0sA1 ARG 203 HA 0.05 0.09 0.70 -0.75 4.34 4.42 1q0sA1 ARG 203 HB2 0.06 0.04 0.14 -0.04 1.90 2.10 1q0sA1 ARG 203 HB3 0.04 -0.09 0.13 -0.04 1.80 1.85 1q0sA1 ARG 203 HG2 0.04 -0.06 0.01 -0.04 1.67 1.61 1q0sA1 ARG 203 HG3 0.05 0.23 0.05 -0.04 1.67 1.96 1q0sA1 ARG 203 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.12 1q0sA1 ARG 203 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.17 1q0sA1 GLY 204 H 0.08 0.34 -0.35 -0.55 8.43 7.95 1q0sA1 GLY 204 HA2 0.07 0.05 0.27 -0.51 4.01 3.88 1q0sA1 GLY 204 HA3 0.05 0.08 0.71 -0.51 4.01 4.34 1q0sA1 ILE 205 H 0.09 0.40 -0.03 -0.55 8.25 8.16 1q0sA1 ILE 205 HA 0.09 0.06 0.75 -0.75 4.18 4.33 1q0sA1 ILE 205 HB 0.09 -0.02 0.08 -0.04 1.89 2.00 1q0sA1 ILE 205 HG12 0.06 -0.11 0.02 -0.04 1.49 1.42 1q0sA1 ILE 205 HG13 0.06 0.00 -0.25 -0.04 1.21 0.99 1q0sA1 ILE 205 HG23 0.07 0.07 -0.11 -0.04 0.93 0.92 1q0sA1 ILE 205 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.66 1q0sA1 LYS 206 H 0.14 0.18 0.20 -0.55 8.42 8.39 1q0sA1 LYS 206 HA 0.09 0.02 0.59 -0.75 4.32 4.26 1q0sA1 LYS 206 HB2 0.24 0.03 0.15 -0.04 1.87 2.25 1q0sA1 LYS 206 HB3 0.27 0.06 0.05 -0.04 1.79 2.12 1q0sA1 LYS 206 HG2 0.09 0.01 -0.00 -0.04 1.46 1.52 1q0sA1 LYS 206 HG3 0.09 0.03 0.06 -0.04 1.46 1.60 1q0sA1 LYS 206 HD2 0.10 0.11 0.05 -0.04 1.69 1.91 1q0sA1 LYS 206 HD3 0.04 -0.15 0.09 -0.04 1.68 1.61 1q0sA1 LYS 206 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 1q0sA1 LYS 206 HE3 0.06 0.05 0.02 -0.04 2.99 3.08 1q0sA1 PHE 207 H -0.21 0.14 0.32 -0.55 8.34 8.04 1q0sA1 PHE 207 HA -0.29 0.16 0.91 -0.75 4.62 4.64 1q0sA1 PHE 207 HB2 -0.16 0.07 0.18 -0.04 3.15 3.19 1q0sA1 PHE 207 HB3 -0.08 0.02 -0.09 -0.04 3.06 2.87 1q0sA1 PHE 207 HD2 -0.07 0.07 -0.19 -0.04 7.28 7.05 1q0sA1 PHE 207 HE2 -0.21 0.05 -0.13 -0.04 7.38 7.04 1q0sA1 PHE 207 HZ -1.54 0.02 -0.19 -0.04 7.32 5.57 1q0sA1 GLY 208 H -0.08 0.63 0.40 -0.55 8.43 8.83 1q0sA1 GLY 208 HA2 -0.03 0.23 0.86 -0.51 4.01 4.56 1q0sA1 GLY 208 HA3 0.46 0.01 0.28 -0.51 4.01 4.25 1q0sA1 GLN 209 H -0.17 0.63 0.31 -0.55 8.47 8.69 1q0sA1 GLN 209 HA -0.12 0.29 1.27 -0.75 4.36 5.04 1q0sA1 GLN 209 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.09 1q0sA1 GLN 209 HB3 0.16 0.06 0.18 -0.04 2.02 2.38 1q0sA1 GLN 209 HG2 0.03 -0.09 -0.15 -0.04 2.40 2.16 1q0sA1 GLN 209 HG3 -0.03 0.06 -0.57 -0.04 2.39 1.80 1q0sA1 GLN 209 HE21 -0.29 -0.08 -0.07 -0.04 6.97 6.49 1q0sA1 GLN 209 HE22 -0.28 -0.04 -0.09 -0.04 7.69 7.24 1q0sA1 SER 210 H -0.10 0.58 0.40 -0.55 8.46 8.79 1q0sA1 SER 210 HA 0.20 0.34 1.03 -0.75 4.49 5.30 1q0sA1 SER 210 HB2 0.14 -0.04 0.17 -0.04 3.95 4.17 1q0sA1 SER 210 HB3 0.24 -0.01 0.05 -0.04 3.93 4.17 1q0sA1 ASN 211 H -0.04 0.49 0.34 -0.55 8.53 8.77 1q0sA1 ASN 211 HA -0.93 0.08 0.35 -0.75 4.76 3.51 1q0sA1 ASN 211 HB2 -0.13 0.16 -0.48 -0.04 2.88 2.38 1q0sA1 ASN 211 HB3 -0.15 -0.03 -0.21 -0.04 2.79 2.35 1q0sA1 ASN 211 HD21 -0.05 -0.11 0.03 -0.04 7.03 6.86 1q0sA1 ASN 211 HD22 -0.12 0.07 -0.04 -0.04 7.74 7.61 1q0sA1 VAL 212 H -0.56 0.17 0.12 -0.55 8.24 7.42 1q0sA1 VAL 212 HA -0.16 0.23 0.98 -0.75 4.13 4.42 1q0sA1 VAL 212 HB -0.05 -0.00 -0.01 -0.04 2.12 2.01 1q0sA1 VAL 212 HG13 -0.31 0.04 -0.10 -0.04 0.97 0.55 1q0sA1 VAL 212 HG23 -0.19 0.00 0.02 -0.04 0.95 0.74 1q0sA1 LEU 213 H -0.01 0.27 0.07 -0.55 8.37 8.16 1q0sA1 LEU 213 HA 0.01 0.03 0.59 -0.75 4.35 4.22 1q0sA1 LEU 213 HB2 0.07 0.07 0.04 -0.04 1.64 1.78 1q0sA1 LEU 213 HB3 0.06 0.04 0.04 -0.04 1.64 1.75 1q0sA1 LEU 213 HG 0.02 -0.02 -0.12 -0.04 1.64 1.49 1q0sA1 LEU 213 HD13 0.10 0.03 -0.09 -0.04 0.93 0.94 1q0sA1 LEU 213 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 1q0sA1 GLU 214 H 0.04 0.08 -0.17 -0.55 8.60 8.01 1q0sA1 GLU 214 HA 0.05 0.00 0.47 -0.75 4.29 4.06 1q0sA1 GLU 214 HB2 0.04 0.11 0.04 -0.04 2.09 2.24 1q0sA1 GLU 214 HB3 0.04 0.13 0.14 -0.04 1.99 2.26 1q0sA1 GLU 214 HG2 0.05 -0.10 -0.28 -0.04 2.34 1.98 1q0sA1 GLU 214 HG3 0.05 0.01 0.10 -0.04 2.34 2.45 1q0sA1 HIS 215 H 0.12 0.15 0.05 -0.55 8.41 8.18 1q0sA1 HIS 215 HA -0.04 0.09 0.90 -0.75 4.63 4.84 1q0sA1 HIS 215 HB2 -0.03 -0.06 0.05 -0.04 3.26 3.18 1q0sA1 HIS 215 HB3 0.01 0.10 0.20 -0.04 3.20 3.47 1q0sA1 HIS 215 HD2 0.04 0.06 0.07 -0.04 6.97 7.10 1q0sA1 HIS 215 HE1 -0.54 -0.01 -0.01 -0.04 7.75 7.15 1q0sA1 HIS 216 H -0.09 0.10 0.11 -0.55 8.41 7.98 1q0sA1 HIS 216 HA -0.13 -0.03 0.36 -0.75 4.63 4.07 1q0sA1 HIS 216 HB2 -0.70 0.10 -0.29 -0.04 3.26 2.33 1q0sA1 HIS 216 HB3 -0.21 -0.04 0.04 -0.04 3.20 2.94 1q0sA1 HIS 216 HD2 -0.08 0.03 0.10 -0.04 6.97 6.97 1q0sA1 HIS 216 HE1 0.07 -0.00 0.01 -0.04 7.75 7.78 1q0sA1 GLY 217 H -0.01 0.04 0.09 -0.55 8.43 8.00 1q0sA1 GLY 217 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 1q0sA1 GLY 217 HA3 -0.01 -0.07 0.35 -0.51 4.01 3.77 1q0sA1 LYS 218 H 0.02 -0.03 0.15 -0.55 8.42 8.00 1q0sA1 LYS 218 HA 0.03 -0.03 0.38 -0.75 4.32 3.95 1q0sA1 LYS 218 HB2 0.05 0.08 0.09 -0.04 1.87 2.04 1q0sA1 LYS 218 HB3 0.04 -0.05 0.08 -0.04 1.79 1.82 1q0sA1 LYS 218 HG2 0.02 -0.06 0.08 -0.04 1.46 1.45 1q0sA1 LYS 218 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 1q0sA1 LYS 218 HD2 0.04 0.00 0.04 -0.04 1.69 1.72 1q0sA1 LYS 218 HD3 0.03 0.00 0.06 -0.04 1.68 1.73 1q0sA1 LYS 218 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1q0sA1 LYS 218 HE3 0.02 -0.00 0.01 -0.04 2.99 2.99 1q0sA1 GLU 219 H 0.04 0.15 0.19 -0.55 8.60 8.43 1q0sA1 GLU 219 HA 0.05 0.08 0.78 -0.75 4.29 4.43 1q0sA1 GLU 219 HB2 0.04 0.12 -0.10 -0.04 2.09 2.10 1q0sA1 GLU 219 HB3 0.03 -0.09 -0.01 -0.04 1.99 1.88 1q0sA1 GLU 219 HG2 0.04 0.16 -0.27 -0.04 2.34 2.23 1q0sA1 GLU 219 HG3 0.04 0.06 0.14 -0.04 2.34 2.54 1q0sA1 ASN 220 H 0.04 0.49 0.14 -0.55 8.53 8.65 1q0sA1 ASN 220 HA 0.04 -0.01 0.64 -0.75 4.76 4.68 1q0sA1 ASN 220 HB2 0.03 0.11 0.13 -0.04 2.88 3.11 1q0sA1 ASN 220 HB3 0.03 0.00 0.17 -0.04 2.79 2.96 1q0sA1 ASN 220 HD21 0.06 -0.04 0.04 -0.04 7.03 7.05 1q0sA1 ASN 220 HD22 0.02 0.08 0.06 -0.04 7.74 7.86 1q0sA1 THR 221 H 0.04 0.04 0.24 -0.55 8.28 8.05 1q0sA1 THR 221 HA 0.05 0.34 1.12 -0.75 4.39 5.15 1q0sA1 THR 221 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 1q0sA1 THR 221 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1q0sA1 LEU 222 H 0.04 0.08 0.18 -0.55 8.37 8.12 1q0sA1 LEU 222 HA 0.07 0.16 0.43 -0.75 4.35 4.26 1q0sA1 LEU 222 HB2 0.02 0.02 0.15 -0.04 1.64 1.79 1q0sA1 LEU 222 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 1q0sA1 LEU 222 HG 0.03 0.03 -0.07 -0.04 1.64 1.58 1q0sA1 LEU 222 HD13 0.06 0.02 0.05 -0.04 0.93 1.02 1q0sA1 LEU 222 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1q0sA1 LEU 223 H 0.05 -0.02 -0.33 -0.55 8.37 7.53 1q0sA1 LEU 223 HA 0.15 0.13 0.37 -0.75 4.35 4.24 1q0sA1 LEU 223 HB2 0.02 -0.09 0.00 -0.04 1.64 1.54 1q0sA1 LEU 223 HB3 0.07 0.07 -0.09 -0.04 1.64 1.64 1q0sA1 LEU 223 HG -0.06 0.01 -0.07 -0.04 1.64 1.47 1q0sA1 LEU 223 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.72 1q0sA1 LEU 223 HD23 0.26 0.02 -0.19 -0.04 0.89 0.94 1q0sA1 LYS 224 H 0.09 0.13 -0.28 -0.55 8.42 7.81 1q0sA1 LYS 224 HA 0.11 0.05 0.27 -0.75 4.32 3.99 1q0sA1 LYS 224 HB2 0.07 0.10 0.14 -0.04 1.87 2.14 1q0sA1 LYS 224 HB3 0.07 0.07 0.10 -0.04 1.79 1.99 1q0sA1 LYS 224 HG2 0.06 0.01 -0.02 -0.04 1.46 1.47 1q0sA1 LYS 224 HG3 0.06 0.02 -0.14 -0.04 1.46 1.36 1q0sA1 LYS 224 HD2 0.09 -0.02 0.01 -0.04 1.69 1.73 1q0sA1 LYS 224 HD3 0.08 -0.02 -0.00 -0.04 1.68 1.69 1q0sA1 LYS 224 HE2 0.06 0.00 -0.04 -0.04 2.99 2.98 1q0sA1 LYS 224 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 1q0sA1 GLU 225 H 0.11 0.33 -0.43 -0.55 8.60 8.07 1q0sA1 GLU 225 HA 0.07 0.08 0.46 -0.75 4.29 4.15 1q0sA1 GLU 225 HB2 0.11 0.03 0.11 -0.04 2.09 2.30 1q0sA1 GLU 225 HB3 0.08 -0.01 -0.01 -0.04 1.99 2.01 1q0sA1 GLU 225 HG2 0.05 -0.00 -0.01 -0.04 2.34 2.34 1q0sA1 GLU 225 HG3 0.06 0.10 0.03 -0.04 2.34 2.49 1q0sA1 TRP 226 H 0.32 0.47 -0.07 -0.55 7.97 8.14 1q0sA1 TRP 226 HA 0.03 0.03 0.44 -0.75 4.62 4.36 1q0sA1 TRP 226 HB2 0.03 -0.01 0.13 -0.04 3.23 3.35 1q0sA1 TRP 226 HB3 0.04 -0.01 0.19 -0.04 3.23 3.41 1q0sA1 TRP 226 HD1 0.05 -0.01 -0.01 -0.04 7.22 7.20 1q0sA1 TRP 226 HE1 0.09 0.05 -0.05 -0.04 10.20 10.26 1q0sA1 TRP 226 HE3 0.07 0.06 -0.25 -0.04 7.59 7.42 1q0sA1 TRP 226 HZ2 -0.10 0.02 -0.06 -0.04 7.44 7.25 1q0sA1 TRP 226 HZ3 0.03 0.00 -0.14 -0.04 7.13 6.98 1q0sA1 TRP 226 HH2 -0.30 0.02 -0.13 -0.04 7.19 6.74 1q0sA1 SER 227 H 0.32 0.84 -0.17 -0.55 8.46 8.90 1q0sA1 SER 227 HA -0.00 -0.00 0.28 -0.75 4.49 4.01 1q0sA1 SER 227 HB2 0.11 -0.02 -0.10 -0.04 3.95 3.90 1q0sA1 SER 227 HB3 0.27 -0.07 -0.10 -0.04 3.93 3.99 1q0sA1 LYS 228 H -0.00 0.30 -0.53 -0.55 8.42 7.63 1q0sA1 LYS 228 HA -0.06 0.04 0.36 -0.75 4.32 3.91 1q0sA1 LYS 228 HB2 -0.06 0.12 0.06 -0.04 1.87 1.95 1q0sA1 LYS 228 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.69 1q0sA1 LYS 228 HG2 0.01 -0.07 0.06 -0.04 1.46 1.41 1q0sA1 LYS 228 HG3 0.02 0.25 0.21 -0.04 1.46 1.91 1q0sA1 LYS 228 HD2 0.00 0.01 0.08 -0.04 1.69 1.75 1q0sA1 LYS 228 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 1q0sA1 LYS 228 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1q0sA1 LYS 228 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1q0sA1 LYS 229 H -0.32 0.35 -0.49 -0.55 8.42 7.41 1q0sA1 LYS 229 HA -0.35 -0.00 0.42 -0.75 4.32 3.64 1q0sA1 LYS 229 HB2 -0.91 0.13 0.07 -0.04 1.87 1.11 1q0sA1 LYS 229 HB3 -0.79 -0.07 0.06 -0.04 1.79 0.95 1q0sA1 LYS 229 HG2 -0.28 -0.07 0.03 -0.04 1.46 1.10 1q0sA1 LYS 229 HG3 -0.27 -0.02 0.03 -0.04 1.46 1.16 1q0sA1 LYS 229 HD2 -0.13 -0.09 0.04 -0.04 1.69 1.46 1q0sA1 LYS 229 HD3 -0.67 0.17 0.15 -0.04 1.68 1.29 1q0sA1 LYS 229 HE2 -0.43 0.03 0.00 -0.04 2.99 2.55 1q0sA1 LYS 229 HE3 -0.17 -0.03 0.01 -0.04 2.99 2.76 1q0sA1 TYR 230 H -0.24 0.50 -0.35 -0.55 8.29 7.64 1q0sA1 TYR 230 HA -0.25 0.17 0.93 -0.75 4.56 4.65 1q0sA1 TYR 230 HB2 -0.29 -0.01 -0.06 -0.04 3.06 2.65 1q0sA1 TYR 230 HB3 -0.33 0.05 0.07 -0.04 2.98 2.74 1q0sA1 TYR 230 HD2 -0.67 0.02 -0.10 -0.04 7.15 6.36 1q0sA1 TYR 230 HE2 -0.46 -0.03 -0.08 -0.04 6.85 6.24 1q0sA1 ASN 231 H -0.29 0.37 0.28 -0.55 8.53 8.35 1q0sA1 ASN 231 HA -0.20 0.10 0.73 -0.75 4.76 4.64 1q0sA1 ASN 231 HB2 -1.44 0.01 0.19 -0.04 2.88 1.60 1q0sA1 ASN 231 HB3 -0.45 -0.02 0.07 -0.04 2.79 2.34 1q0sA1 ASN 231 HD21 -0.16 -0.03 0.02 -0.04 7.03 6.82 1q0sA1 ASN 231 HD22 -0.18 -0.02 0.03 -0.04 7.74 7.53 1q0sA1 VAL 232 H -0.08 0.20 0.21 -0.55 8.24 8.02 1q0sA1 VAL 232 HA -0.02 0.40 1.17 -0.75 4.13 4.92 1q0sA1 VAL 232 HB -0.14 -0.06 -0.06 -0.04 2.12 1.82 1q0sA1 VAL 232 HG13 -0.02 0.03 -0.31 -0.04 0.97 0.63 1q0sA1 VAL 232 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.82 1q0sA1 LYS 233 H 0.06 0.56 0.38 -0.55 8.42 8.87 1q0sA1 LYS 233 HA 0.04 0.14 0.83 -0.75 4.32 4.58 1q0sA1 LYS 233 HB2 0.11 0.07 0.07 -0.04 1.87 2.07 1q0sA1 LYS 233 HB3 0.07 -0.08 -0.01 -0.04 1.79 1.73 1q0sA1 LYS 233 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 1q0sA1 LYS 233 HG3 -0.22 0.04 -0.05 -0.04 1.46 1.19 1q0sA1 LYS 233 HD2 0.07 -0.02 -0.26 -0.04 1.69 1.43 1q0sA1 LYS 233 HD3 0.09 -0.16 0.10 -0.04 1.68 1.67 1q0sA1 LYS 233 HE2 0.15 0.01 -0.06 -0.04 2.99 3.06 1q0sA1 LYS 233 HE3 0.09 0.04 -0.01 -0.04 2.99 3.07 1q0sA1 HIS 234 H 0.15 0.20 0.13 -0.55 8.41 8.34 1q0sA1 HIS 234 HA 0.06 0.21 0.99 -0.75 4.63 5.13 1q0sA1 HIS 234 HB2 0.04 -0.02 0.16 -0.04 3.26 3.39 1q0sA1 HIS 234 HB3 0.04 0.05 -0.05 -0.04 3.20 3.20 1q0sA1 HIS 234 HD2 0.04 0.04 -0.05 -0.04 6.97 6.95 1q0sA1 HIS 234 HE1 0.03 -0.05 -0.10 -0.04 7.75 7.58 1q0sA1 LEU 235 H 0.09 0.57 0.16 -0.55 8.37 8.64 1q0sA1 LEU 235 HA 0.07 0.21 0.77 -0.75 4.35 4.65 1q0sA1 LEU 235 HB2 0.06 0.01 0.00 -0.04 1.64 1.67 1q0sA1 LEU 235 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 1q0sA1 LEU 235 HG 0.06 0.04 -0.37 -0.04 1.64 1.33 1q0sA1 LEU 235 HD13 0.09 -0.01 -0.30 -0.04 0.93 0.67 1q0sA1 LEU 235 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 1q0sA1 GLU 254 HA -0.04 0.01 0.50 -0.75 4.29 4.00 1q0sA1 GLU 254 HB2 0.04 -0.07 -0.00 -0.04 2.09 2.01 1q0sA1 GLU 254 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 1q0sA1 GLU 254 HG2 -0.05 0.02 -0.01 -0.04 2.34 2.26 1q0sA1 GLU 254 HG3 -0.00 -0.04 0.00 -0.04 2.34 2.26 1q0sA1 VAL 255 H -0.02 0.47 0.36 -0.55 8.24 8.51 1q0sA1 VAL 255 HA 0.00 0.23 1.08 -0.75 4.13 4.69 1q0sA1 VAL 255 HB -0.10 0.03 0.06 -0.04 2.12 2.07 1q0sA1 VAL 255 HG13 -0.25 -0.00 -0.21 -0.04 0.97 0.46 1q0sA1 VAL 255 HG23 -0.02 -0.05 -0.18 -0.04 0.95 0.66 1q0sA1 TYR 256 H 0.09 0.45 0.35 -0.55 8.29 8.63 1q0sA1 TYR 256 HA 0.11 0.32 0.91 -0.75 4.56 5.15 1q0sA1 TYR 256 HB2 0.08 -0.02 -0.12 -0.04 3.06 2.96 1q0sA1 TYR 256 HB3 0.03 -0.05 0.11 -0.04 2.98 3.03 1q0sA1 TYR 256 HD2 0.01 -0.01 -0.17 -0.04 7.15 6.93 1q0sA1 TYR 256 HE2 0.03 0.04 -0.20 -0.04 6.85 6.67 1q0sA1 ILE 257 H -0.13 0.63 0.35 -0.55 8.25 8.55 1q0sA1 ILE 257 HA -0.03 0.55 1.19 -0.75 4.18 5.14 1q0sA1 ILE 257 HB 0.19 -0.10 0.14 -0.04 1.89 2.07 1q0sA1 ILE 257 HG12 0.06 0.10 -0.16 -0.04 1.49 1.45 1q0sA1 ILE 257 HG13 0.05 -0.12 -0.36 -0.04 1.21 0.74 1q0sA1 ILE 257 HG23 0.11 0.02 -0.17 -0.04 0.93 0.86 1q0sA1 ILE 257 HD13 0.22 -0.03 -0.18 -0.04 0.88 0.85 1q0sA1 PHE 258 H -0.32 0.50 0.32 -0.55 8.34 8.29 1q0sA1 PHE 258 HA -0.68 0.14 0.97 -0.75 4.62 4.29 1q0sA1 PHE 258 HB2 -0.14 0.17 0.17 -0.04 3.15 3.31 1q0sA1 PHE 258 HB3 -0.40 -0.13 -0.06 -0.04 3.06 2.43 1q0sA1 PHE 258 HD2 -0.16 0.05 -0.16 -0.04 7.28 6.97 1q0sA1 PHE 258 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 1q0sA1 PHE 258 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.19 1q0sA1 ASN 259 H -0.74 0.23 0.21 -0.55 8.53 7.69 1q0sA1 ASN 259 HA -0.13 0.19 0.71 -0.75 4.76 4.78 1q0sA1 ASN 259 HB2 0.03 0.07 0.10 -0.04 2.88 3.03 1q0sA1 ASN 259 HB3 -0.65 -0.01 0.02 -0.04 2.79 2.11 1q0sA1 ASN 259 HD21 0.09 0.26 -0.08 -0.04 7.03 7.25 1q0sA1 ASN 259 HD22 0.11 0.01 0.04 -0.04 7.74 7.85