============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 20 0.840 1.645 -1.510 -4.110 -99.200 -91.000 TRP 26 1.040 1.583 5.019 2.348 -99.200 -91.000 TRP6 26 1.020 1.296 3.352 4.004 -99.200 -91.000 TYR 35 0.840 -8.846 3.246 13.160 -99.200 -91.000 TRP 41 1.040 -2.561 0.572 7.585 -99.200 -91.000 TRP6 41 1.020 -1.006 -0.694 6.346 -99.200 -91.000 TYR 42 0.840 -3.914 2.810 11.334 -99.200 -91.000 TYR 48 0.840 -2.032 -11.582 12.930 -99.200 -91.000 TRP 49 1.040 -1.258 -7.949 16.410 -99.200 -91.000 TRP6 49 1.020 0.357 -9.194 17.597 -99.200 -91.000 HIS 64 0.900 13.819 -20.893 22.213 -99.200 -91.000 HIS 66 0.900 12.402 -11.758 26.530 -99.200 -91.000 PHE 76 1.000 20.561 2.452 20.784 -99.200 -91.000 HIS 83 0.900 20.573 6.737 29.776 -99.200 -91.000 TYR 107 0.840 13.706 4.436 31.657 -99.200 -91.000 HIS 118 0.900 -6.059 -10.813 23.291 -99.200 -91.000 PHE 133 1.000 -1.192 -1.626 33.368 -99.200 -91.000 TYR 147 0.840 5.586 9.085 29.045 -99.200 -91.000 TRP 154 1.040 10.284 -6.482 16.448 -99.200 -91.000 TRP6 154 1.020 11.241 -7.822 18.135 -99.200 -91.000 TYR 158 0.840 1.187 -4.202 13.565 -99.200 -91.000 PHE 164 1.000 7.718 5.909 11.404 -99.200 -91.000 PHE 167 1.000 3.012 7.430 18.641 -99.200 -91.000 PHE 168 1.000 8.609 7.304 15.273 -99.200 -91.000 HIS 170 0.900 0.946 13.648 20.616 -99.200 -91.000 TYR 180 0.840 18.601 10.211 24.195 -99.200 -91.000 PHE 182 1.000 15.352 0.926 22.294 -99.200 -91.000 PHE 183 1.000 11.312 2.878 14.639 -99.200 -91.000 PHE 191 1.000 6.354 -0.305 -0.327 -99.200 -91.000 HIS 206 0.900 9.263 3.849 3.728 -99.200 -91.000 TYR 207 0.840 12.080 1.967 9.585 -99.200 -91.000 PHE 211 1.000 13.618 7.799 12.151 -99.200 -91.000 PHE 223 1.000 21.802 -2.483 10.776 -99.200 -91.000 TRP 227 1.040 17.661 -10.174 14.655 -99.200 -91.000 TRP6 227 1.020 16.490 -10.438 16.691 -99.200 -91.000 PHE 232 1.000 12.288 -8.488 6.740 -99.200 -91.000 TYR 236 0.840 16.637 3.721 13.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtpA1 GLY 1 HA2 0.00 -0.09 0.15 -0.51 4.01 3.56 1xtpA1 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 1xtpA1 PRO 2 HA 0.00 0.05 0.58 -0.51 4.44 4.56 1xtpA1 PRO 2 HB2 0.00 0.00 -0.04 -0.04 2.28 2.20 1xtpA1 PRO 2 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 1xtpA1 PRO 2 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1xtpA1 PRO 2 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 1xtpA1 PRO 2 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1xtpA1 PRO 2 HD3 0.00 0.08 0.13 -0.04 3.65 3.82 1xtpA1 GLY 3 H 0.00 0.20 0.20 -0.55 8.43 8.28 1xtpA1 GLY 3 HA2 0.00 0.02 0.64 -0.51 4.01 4.17 1xtpA1 GLY 3 HA3 0.00 0.13 0.24 -0.51 4.01 3.87 1xtpA1 SER 4 H 0.01 0.11 0.06 -0.55 8.46 8.09 1xtpA1 SER 4 HA 0.01 0.11 0.37 -0.75 4.49 4.21 1xtpA1 SER 4 HB2 0.01 0.00 0.10 -0.04 3.95 4.01 1xtpA1 SER 4 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1xtpA1 PRO 6 HA 0.02 -0.02 -0.02 -0.51 4.44 3.90 1xtpA1 PRO 6 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 1xtpA1 PRO 6 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1xtpA1 PRO 6 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 1xtpA1 PRO 6 HG3 0.01 0.00 0.12 -0.04 2.03 2.13 1xtpA1 PRO 6 HD2 0.01 -0.01 -0.07 -0.04 3.68 3.57 1xtpA1 PRO 6 HD3 0.01 0.11 -0.13 -0.04 3.65 3.60 1xtpA1 ARG 13 HA -0.00 -0.06 0.22 -0.75 4.34 3.74 1xtpA1 ARG 13 HB2 0.00 0.02 0.00 -0.04 1.90 1.89 1xtpA1 ARG 13 HB3 -0.00 -0.11 -0.01 -0.04 1.80 1.64 1xtpA1 ARG 13 HG2 0.00 -0.03 0.08 -0.04 1.67 1.68 1xtpA1 ARG 13 HG3 0.00 0.04 0.17 -0.04 1.67 1.85 1xtpA1 ARG 13 HD2 0.00 0.03 0.06 -0.04 3.22 3.27 1xtpA1 ARG 13 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1xtpA1 ASN 14 H -0.01 0.09 0.01 -0.55 8.53 8.07 1xtpA1 ASN 14 HA -0.02 0.25 0.87 -0.75 4.76 5.10 1xtpA1 ASN 14 HB2 -0.01 0.03 -0.08 -0.04 2.88 2.78 1xtpA1 ASN 14 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.83 1xtpA1 ASN 14 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 1xtpA1 ASN 14 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.70 1xtpA1 LEU 15 H -0.02 0.14 -0.16 -0.55 8.37 7.78 1xtpA1 LEU 15 HA -0.02 0.07 0.49 -0.75 4.35 4.14 1xtpA1 LEU 15 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.59 1xtpA1 LEU 15 HB3 -0.02 0.12 0.02 -0.04 1.64 1.72 1xtpA1 LEU 15 HG -0.01 -0.10 -0.01 -0.04 1.64 1.48 1xtpA1 LEU 15 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1xtpA1 LEU 15 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 1xtpA1 PRO 16 HA -0.04 -0.04 0.55 -0.51 4.44 4.40 1xtpA1 PRO 16 HB2 -0.02 0.14 0.06 -0.04 2.28 2.42 1xtpA1 PRO 16 HB3 -0.01 -0.10 0.11 -0.04 2.02 1.98 1xtpA1 PRO 16 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 1xtpA1 PRO 16 HG3 -0.01 0.01 0.11 -0.04 2.03 2.09 1xtpA1 PRO 16 HD2 -0.02 0.08 0.23 -0.04 3.68 3.93 1xtpA1 PRO 16 HD3 -0.02 0.14 0.25 -0.04 3.65 3.98 1xtpA1 ILE 17 H -0.07 -0.01 0.25 -0.55 8.25 7.88 1xtpA1 ILE 17 HA -0.04 0.22 0.93 -0.75 4.18 4.53 1xtpA1 ILE 17 HB -0.18 -0.17 0.22 -0.04 1.89 1.71 1xtpA1 ILE 17 HG12 -0.09 0.10 0.02 -0.04 1.49 1.47 1xtpA1 ILE 17 HG13 -0.12 0.11 -0.06 -0.04 1.21 1.09 1xtpA1 ILE 17 HG23 0.01 0.09 0.02 -0.04 0.93 1.01 1xtpA1 ILE 17 HD13 -0.33 -0.03 -0.03 -0.04 0.88 0.44 1xtpA1 SER 18 H -0.05 0.19 0.09 -0.55 8.46 8.14 1xtpA1 SER 18 HA -0.03 0.02 0.26 -0.75 4.49 3.99 1xtpA1 SER 18 HB2 -0.11 0.12 0.24 -0.04 3.95 4.16 1xtpA1 SER 18 HB3 -0.05 0.10 0.10 -0.04 3.93 4.04 1xtpA1 GLY 19 H -0.32 0.52 0.29 -0.55 8.43 8.38 1xtpA1 GLY 19 HA2 -0.51 0.08 0.41 -0.51 4.01 3.48 1xtpA1 GLY 19 HA3 -1.93 -0.00 0.51 -0.51 4.01 2.07 1xtpA1 ARG 20 H -0.39 0.53 0.29 -0.55 8.46 8.34 1xtpA1 ARG 20 HA -0.01 0.16 0.92 -0.75 4.34 4.64 1xtpA1 ARG 20 HB2 -0.06 0.08 0.01 -0.04 1.90 1.89 1xtpA1 ARG 20 HB3 -0.11 -0.01 -0.29 -0.04 1.80 1.34 1xtpA1 ARG 20 HG2 -0.08 0.01 -0.03 -0.04 1.67 1.52 1xtpA1 ARG 20 HG3 -0.01 -0.01 -0.28 -0.04 1.67 1.33 1xtpA1 ARG 20 HD2 -0.04 0.03 -0.09 -0.04 3.22 3.09 1xtpA1 ARG 20 HD3 -0.05 -0.03 -0.10 -0.04 3.22 3.00 1xtpA1 ASP 21 H 0.04 0.54 0.30 -0.55 8.40 8.73 1xtpA1 ASP 21 HA 0.12 0.26 1.14 -0.75 4.63 5.40 1xtpA1 ASP 21 HB2 0.11 0.02 0.24 -0.04 2.71 3.04 1xtpA1 ASP 21 HB3 0.21 0.05 0.07 -0.04 2.70 2.99 1xtpA1 THR 22 H 0.06 0.35 0.34 -0.55 8.28 8.49 1xtpA1 THR 22 HA 0.04 0.17 0.39 -0.75 4.39 4.24 1xtpA1 THR 22 HB 0.03 0.07 0.14 -0.04 4.32 4.52 1xtpA1 THR 22 HG23 0.06 0.06 0.02 -0.04 1.22 1.31 1xtpA1 ASN 23 H 0.03 -0.01 -0.18 -0.55 8.53 7.82 1xtpA1 ASN 23 HA 0.01 0.22 0.81 -0.75 4.76 5.05 1xtpA1 ASN 23 HB2 0.01 -0.08 0.04 -0.04 2.88 2.81 1xtpA1 ASN 23 HB3 0.00 0.06 0.09 -0.04 2.79 2.90 1xtpA1 ASN 23 HD21 0.02 0.07 -0.00 -0.04 7.03 7.08 1xtpA1 ASN 23 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 1xtpA1 GLY 24 H 0.00 0.19 -0.26 -0.55 8.43 7.81 1xtpA1 GLY 24 HA2 -0.03 0.10 0.23 -0.51 4.01 3.81 1xtpA1 GLY 24 HA3 -0.03 0.18 0.68 -0.51 4.01 4.34 1xtpA1 LYS 25 H -0.04 -0.07 -0.03 -0.55 8.42 7.73 1xtpA1 LYS 25 HA -0.13 0.13 0.69 -0.75 4.32 4.25 1xtpA1 LYS 25 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 1xtpA1 LYS 25 HB3 -0.09 -0.11 0.09 -0.04 1.79 1.64 1xtpA1 LYS 25 HG2 -0.58 0.13 -0.15 -0.04 1.46 0.82 1xtpA1 LYS 25 HG3 -0.20 0.02 0.07 -0.04 1.46 1.31 1xtpA1 LYS 25 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.60 1xtpA1 LYS 25 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 1xtpA1 LYS 25 HE2 -0.35 0.02 -0.06 -0.04 2.99 2.56 1xtpA1 LYS 25 HE3 -0.12 0.01 0.00 -0.04 2.99 2.85 1xtpA1 THR 26 H -0.26 0.16 0.24 -0.55 8.28 7.88 1xtpA1 THR 26 HA -0.21 0.22 1.12 -0.75 4.39 4.77 1xtpA1 THR 26 HB -0.13 0.06 0.12 -0.04 4.32 4.34 1xtpA1 THR 26 HG23 -0.10 0.04 -0.08 -0.04 1.22 1.04 1xtpA1 TYR 27 H -0.08 0.77 0.40 -0.55 8.29 8.82 1xtpA1 TYR 27 HA -0.03 0.11 0.93 -0.75 4.56 4.82 1xtpA1 TYR 27 HB2 -0.02 -0.02 -0.09 -0.04 3.06 2.89 1xtpA1 TYR 27 HB3 0.05 0.03 0.01 -0.04 2.98 3.03 1xtpA1 TYR 27 HD2 0.02 -0.05 -0.18 -0.04 7.15 6.90 1xtpA1 TYR 27 HE2 0.02 -0.01 -0.16 -0.04 6.85 6.66 1xtpA1 ARG 28 H 0.09 0.15 0.18 -0.55 8.46 8.33 1xtpA1 ARG 28 HA -0.00 0.14 0.60 -0.75 4.34 4.32 1xtpA1 SER 29 H 0.10 0.13 -0.02 -0.55 8.46 8.12 1xtpA1 SER 29 HA 0.04 0.42 0.50 -0.75 4.49 4.69 1xtpA1 SER 29 HB2 -0.01 -0.05 0.15 -0.04 3.95 3.99 1xtpA1 SER 29 HB3 0.00 0.15 -0.23 -0.04 3.93 3.81 1xtpA1 THR 30 H -0.04 0.17 0.24 -0.55 8.28 8.10 1xtpA1 THR 30 HA -0.52 0.12 0.49 -0.75 4.39 3.72 1xtpA1 THR 30 HB -0.28 0.01 0.02 -0.04 4.32 4.03 1xtpA1 THR 30 HG23 -0.41 0.05 0.05 -0.04 1.22 0.86 1xtpA1 ASP 31 H -0.05 0.03 -0.04 -0.55 8.40 7.80 1xtpA1 ASP 31 HA 0.09 0.10 0.46 -0.75 4.63 4.52 1xtpA1 ASP 31 HB2 -0.01 -0.06 0.01 -0.04 2.71 2.61 1xtpA1 ASP 31 HB3 0.01 0.06 -0.02 -0.04 2.70 2.70 1xtpA1 GLU 32 H -0.04 -0.00 -0.37 -0.55 8.60 7.64 1xtpA1 GLU 32 HA 0.00 0.10 0.38 -0.75 4.29 4.02 1xtpA1 GLU 32 HB2 0.04 -0.04 0.06 -0.04 2.09 2.12 1xtpA1 GLU 32 HB3 0.08 0.11 0.12 -0.04 1.99 2.26 1xtpA1 GLU 32 HG2 0.17 0.03 0.10 -0.04 2.34 2.61 1xtpA1 GLU 32 HG3 0.07 0.03 0.07 -0.04 2.34 2.47 1xtpA1 TRP 34 HA -0.38 -0.10 0.30 -0.75 4.62 3.69 1xtpA1 TRP 34 HB2 -0.21 0.08 0.04 -0.04 3.23 3.09 1xtpA1 TRP 34 HB3 -0.26 -0.05 0.01 -0.04 3.23 2.90 1xtpA1 TRP 34 HD1 -0.22 -0.01 -0.13 -0.04 7.22 6.81 1xtpA1 TRP 34 HE1 -0.24 0.01 -0.00 -0.04 10.20 9.92 1xtpA1 TRP 34 HE3 -0.74 -0.02 0.03 -0.04 7.59 6.82 1xtpA1 TRP 34 HZ2 -0.31 0.09 0.01 -0.04 7.44 7.19 1xtpA1 TRP 34 HZ3 -2.39 0.10 -0.07 -0.04 7.13 4.74 1xtpA1 TRP 34 HH2 -0.43 0.25 -0.03 -0.04 7.19 6.93 1xtpA1 LYS 35 H -0.01 0.44 -0.97 -0.55 8.42 7.33 1xtpA1 LYS 35 HA 0.03 0.04 0.54 -0.75 4.32 4.17 1xtpA1 LYS 35 HB2 0.01 0.14 0.15 -0.04 1.87 2.13 1xtpA1 LYS 35 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 1xtpA1 LYS 35 HG2 0.02 -0.05 0.04 -0.04 1.46 1.42 1xtpA1 LYS 35 HG3 0.03 0.05 0.02 -0.04 1.46 1.51 1xtpA1 LYS 35 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.58 1xtpA1 LYS 35 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 1xtpA1 LYS 35 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1xtpA1 LYS 35 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1xtpA1 ALA 36 H -0.05 0.32 0.24 -0.55 8.40 8.37 1xtpA1 ALA 36 HA 0.05 0.10 0.57 -0.75 4.34 4.31 1xtpA1 ALA 36 HB3 0.11 -0.01 0.01 -0.04 1.41 1.48 1xtpA1 GLU 37 H -0.05 0.10 -0.20 -0.55 8.60 7.89 1xtpA1 GLU 37 HA 0.11 0.17 0.44 -0.75 4.29 4.25 1xtpA1 GLU 37 HB2 -0.15 0.03 0.03 -0.04 2.09 1.95 1xtpA1 GLU 37 HB3 0.13 0.01 -0.01 -0.04 1.99 2.09 1xtpA1 GLU 37 HG2 -0.07 -0.07 -0.15 -0.04 2.34 2.01 1xtpA1 GLU 37 HG3 -0.16 0.00 -0.09 -0.04 2.34 2.05 1xtpA1 LEU 38 H 0.03 0.43 -0.23 -0.55 8.37 8.05 1xtpA1 LEU 38 HA 0.03 0.11 0.81 -0.75 4.35 4.55 1xtpA1 LEU 38 HB2 -0.02 0.17 0.18 -0.04 1.64 1.93 1xtpA1 LEU 38 HB3 -0.08 -0.08 0.20 -0.04 1.64 1.65 1xtpA1 LEU 38 HG 0.07 0.03 0.06 -0.04 1.64 1.76 1xtpA1 LEU 38 HD13 -0.47 -0.04 0.04 -0.04 0.93 0.43 1xtpA1 LEU 38 HD23 -0.52 0.01 -0.11 -0.04 0.89 0.23 1xtpA1 THR 39 H 0.07 0.22 -0.42 -0.55 8.28 7.60 1xtpA1 THR 39 HA 0.04 0.09 0.66 -0.75 4.39 4.42 1xtpA1 THR 39 HB 0.04 -0.10 0.05 -0.04 4.32 4.27 1xtpA1 THR 39 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 1xtpA1 GLY 40 H 0.04 0.08 0.14 -0.55 8.43 8.15 1xtpA1 GLY 40 HA2 0.04 -0.00 0.32 -0.51 4.01 3.86 1xtpA1 GLY 40 HA3 0.05 0.05 0.26 -0.51 4.01 3.87 1xtpA1 ASP 41 H 0.06 0.10 0.13 -0.55 8.40 8.15 1xtpA1 ASP 41 HA 0.09 0.10 0.65 -0.75 4.63 4.72 1xtpA1 ASP 41 HB2 0.08 0.08 0.12 -0.04 2.71 2.94 1xtpA1 ASP 41 HB3 0.08 0.00 0.20 -0.04 2.70 2.95 1xtpA1 LEU 42 H 0.09 0.24 0.19 -0.55 8.37 8.35 1xtpA1 LEU 42 HA 0.06 0.12 0.29 -0.75 4.35 4.07 1xtpA1 LEU 42 HB2 -0.06 0.02 0.11 -0.04 1.64 1.67 1xtpA1 LEU 42 HB3 0.04 -0.11 0.11 -0.04 1.64 1.64 1xtpA1 LEU 42 HG 0.06 0.10 0.08 -0.04 1.64 1.83 1xtpA1 LEU 42 HD13 0.07 0.00 0.05 -0.04 0.93 1.01 1xtpA1 LEU 42 HD23 0.06 0.05 -0.05 -0.04 0.89 0.91 1xtpA1 TYR 43 H 0.19 0.06 -0.42 -0.55 8.29 7.56 1xtpA1 TYR 43 HA 0.14 0.08 0.70 -0.75 4.56 4.73 1xtpA1 TYR 43 HB2 0.06 -0.00 -0.01 -0.04 3.06 3.07 1xtpA1 TYR 43 HB3 0.06 0.07 0.08 -0.04 2.98 3.14 1xtpA1 TYR 43 HD2 0.06 0.00 -0.06 -0.04 7.15 7.11 1xtpA1 TYR 43 HE2 -0.10 0.04 -0.07 -0.04 6.85 6.68 1xtpA1 ASP 44 H 0.12 0.46 -0.20 -0.55 8.40 8.23 1xtpA1 ASP 44 HA 0.09 0.15 0.61 -0.75 4.63 4.73 1xtpA1 ASP 44 HB2 0.08 0.01 0.16 -0.04 2.71 2.91 1xtpA1 ASP 44 HB3 0.07 0.02 0.11 -0.04 2.70 2.87 1xtpA1 PRO 45 HA 0.07 0.16 0.03 -0.51 4.44 4.20 1xtpA1 PRO 45 HB2 0.05 0.05 -0.04 -0.04 2.28 2.30 1xtpA1 PRO 45 HB3 0.06 0.08 0.10 -0.04 2.02 2.21 1xtpA1 PRO 45 HG2 0.05 0.00 0.07 -0.04 2.03 2.10 1xtpA1 PRO 45 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1xtpA1 PRO 45 HD2 0.06 0.01 0.24 -0.04 3.68 3.96 1xtpA1 PRO 45 HD3 0.08 0.26 0.29 -0.04 3.65 4.24 1xtpA1 GLU 46 H 0.05 -0.04 -0.26 -0.55 8.60 7.80 1xtpA1 GLU 46 HA 0.04 0.27 0.80 -0.75 4.29 4.65 1xtpA1 GLU 46 HB2 0.04 -0.07 0.01 -0.04 2.09 2.03 1xtpA1 GLU 46 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 1xtpA1 GLU 46 HG2 0.03 0.07 -0.04 -0.04 2.34 2.36 1xtpA1 GLU 46 HG3 0.03 -0.07 -0.20 -0.04 2.34 2.06 1xtpA1 LYS 47 H 0.06 -0.08 -0.17 -0.55 8.42 7.68 1xtpA1 LYS 47 HA 0.06 0.27 0.86 -0.75 4.32 4.76 1xtpA1 LYS 47 HB2 0.06 -0.07 -0.01 -0.04 1.87 1.81 1xtpA1 LYS 47 HB3 0.06 0.04 0.03 -0.04 1.79 1.88 1xtpA1 LYS 47 HG2 0.04 0.13 -0.20 -0.04 1.46 1.39 1xtpA1 LYS 47 HG3 0.04 -0.12 -0.21 -0.04 1.46 1.13 1xtpA1 LYS 47 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 1xtpA1 LYS 47 HD3 0.04 0.03 -0.04 -0.04 1.68 1.67 1xtpA1 LYS 47 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 1xtpA1 LYS 47 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1xtpA1 GLY 48 H 0.07 0.33 -0.05 -0.55 8.43 8.24 1xtpA1 GLY 48 HA2 0.10 0.18 0.46 -0.51 4.01 4.24 1xtpA1 GLY 48 HA3 0.07 -0.07 0.14 -0.51 4.01 3.65 1xtpA1 TRP 49 H 0.23 0.18 0.25 -0.55 7.97 8.08 1xtpA1 TRP 49 HA -0.03 0.07 0.41 -0.75 4.62 4.32 1xtpA1 TRP 49 HB2 -0.06 0.21 0.17 -0.04 3.23 3.51 1xtpA1 TRP 49 HB3 -0.23 -0.15 0.23 -0.04 3.23 3.03 1xtpA1 TRP 49 HD1 -1.62 -0.13 -0.06 -0.04 7.22 5.37 1xtpA1 TRP 49 HE1 -0.41 0.14 -0.18 -0.04 10.20 9.71 1xtpA1 TRP 49 HE3 0.03 0.05 -0.03 -0.04 7.59 7.60 1xtpA1 TRP 49 HZ2 0.18 0.14 -0.29 -0.04 7.44 7.42 1xtpA1 TRP 49 HZ3 -0.01 -0.08 -0.16 -0.04 7.13 6.84 1xtpA1 TRP 49 HH2 0.03 -0.07 -0.35 -0.04 7.19 6.76 1xtpA1 TYR 50 H 0.02 0.13 0.05 -0.55 8.29 7.95 1xtpA1 TYR 50 HA -0.22 0.21 0.69 -0.75 4.56 4.49 1xtpA1 TYR 50 HB2 -0.67 -0.02 -0.04 -0.04 3.06 2.29 1xtpA1 TYR 50 HB3 -0.11 -0.04 -0.04 -0.04 2.98 2.76 1xtpA1 TYR 50 HD2 -0.16 -0.02 0.03 -0.04 7.15 6.95 1xtpA1 TYR 50 HE2 0.12 0.01 0.00 -0.04 6.85 6.95 1xtpA1 GLY 51 H 0.04 0.58 0.07 -0.55 8.43 8.57 1xtpA1 GLY 51 HA2 0.16 -0.01 0.24 -0.51 4.01 3.88 1xtpA1 GLY 51 HA3 0.11 0.08 -0.28 -0.51 4.01 3.40 1xtpA1 LYS 52 H 0.01 0.77 -0.23 -0.55 8.42 8.40 1xtpA1 LYS 52 HA 0.04 0.23 0.50 -0.75 4.32 4.34 1xtpA1 LYS 52 HB2 -0.07 0.13 -0.05 -0.04 1.87 1.84 1xtpA1 LYS 52 HB3 -0.02 -0.03 -0.12 -0.04 1.79 1.58 1xtpA1 LYS 52 HG2 0.03 0.04 -0.26 -0.04 1.46 1.23 1xtpA1 LYS 52 HG3 0.03 -0.05 -0.35 -0.04 1.46 1.05 1xtpA1 LYS 52 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.46 1xtpA1 LYS 52 HD3 0.04 0.11 -0.24 -0.04 1.68 1.55 1xtpA1 LYS 52 HE2 0.08 -0.13 -1.05 -0.04 2.99 1.85 1xtpA1 LYS 52 HE3 0.04 0.05 -0.42 -0.04 2.99 2.62 1xtpA1 ALA 53 H -0.05 0.31 -0.36 -0.55 8.40 7.75 1xtpA1 ALA 53 HA 0.06 0.16 0.52 -0.75 4.34 4.32 1xtpA1 ALA 53 HB3 -0.10 0.06 0.24 -0.04 1.41 1.57 1xtpA1 LEU 54 H 0.08 0.49 0.01 -0.55 8.37 8.41 1xtpA1 LEU 54 HA 0.15 -0.00 0.46 -0.75 4.35 4.20 1xtpA1 LEU 54 HB2 0.12 0.11 0.10 -0.04 1.64 1.93 1xtpA1 LEU 54 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.63 1xtpA1 LEU 54 HG 0.12 0.21 0.04 -0.04 1.64 1.97 1xtpA1 LEU 54 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.96 1xtpA1 LEU 54 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1xtpA1 GLU 55 H 0.10 0.58 -0.19 -0.55 8.60 8.54 1xtpA1 GLU 55 HA 0.07 -0.03 0.56 -0.75 4.29 4.14 1xtpA1 GLU 55 HB2 0.06 -0.07 0.17 -0.04 2.09 2.20 1xtpA1 GLU 55 HB3 0.07 0.20 0.22 -0.04 1.99 2.43 1xtpA1 GLU 55 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 1xtpA1 GLU 55 HG3 0.04 0.03 -0.17 -0.04 2.34 2.19 1xtpA1 TYR 56 H 0.17 0.50 -0.25 -0.55 8.29 8.16 1xtpA1 TYR 56 HA -0.09 -0.00 0.52 -0.75 4.56 4.23 1xtpA1 TYR 56 HB2 -0.09 0.13 0.21 -0.04 3.06 3.27 1xtpA1 TYR 56 HB3 -0.10 0.19 0.27 -0.04 2.98 3.30 1xtpA1 TYR 56 HD2 -0.72 0.07 -0.08 -0.04 7.15 6.38 1xtpA1 TYR 56 HE2 -0.72 -0.02 -0.06 -0.04 6.85 6.01 1xtpA1 TRP 57 H 0.32 0.47 -0.17 -0.55 7.97 8.04 1xtpA1 TRP 57 HA -0.07 0.05 0.43 -0.75 4.62 4.26 1xtpA1 TRP 57 HB2 -0.00 0.07 0.15 -0.04 3.23 3.40 1xtpA1 TRP 57 HB3 0.01 -0.08 0.05 -0.04 3.23 3.17 1xtpA1 TRP 57 HD1 -0.12 0.30 0.06 -0.04 7.22 7.43 1xtpA1 TRP 57 HE1 0.00 -0.01 0.02 -0.04 10.20 10.18 1xtpA1 TRP 57 HE3 0.02 -0.02 0.03 -0.04 7.59 7.58 1xtpA1 TRP 57 HZ2 0.25 -0.00 0.05 -0.04 7.44 7.70 1xtpA1 TRP 57 HZ3 0.05 -0.04 -0.16 -0.04 7.13 6.94 1xtpA1 TRP 57 HH2 0.11 0.08 0.12 -0.04 7.19 7.47 1xtpA1 ARG 58 H 0.13 0.33 -0.45 -0.55 8.46 7.92 1xtpA1 ARG 58 HA 0.22 -0.09 0.35 -0.75 4.34 4.07 1xtpA1 ARG 58 HB2 0.08 0.07 0.18 -0.04 1.90 2.19 1xtpA1 ARG 58 HB3 0.01 0.16 0.10 -0.04 1.80 2.03 1xtpA1 ARG 58 HG2 -0.04 -0.00 -0.12 -0.04 1.67 1.46 1xtpA1 ARG 58 HG3 0.03 -0.10 0.08 -0.04 1.67 1.64 1xtpA1 ARG 58 HD2 0.00 -0.06 0.01 -0.04 3.22 3.12 1xtpA1 ARG 58 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 1xtpA1 THR 59 H -0.10 0.32 -0.33 -0.55 8.28 7.62 1xtpA1 THR 59 HA -0.15 0.13 0.77 -0.75 4.39 4.39 1xtpA1 THR 59 HB -0.13 -0.06 0.13 -0.04 4.32 4.21 1xtpA1 THR 59 HG23 -0.08 -0.03 -0.06 -0.04 1.22 1.00 1xtpA1 VAL 60 H -0.03 0.34 -0.30 -0.55 8.24 7.69 1xtpA1 VAL 60 HA -0.17 0.06 0.66 -0.75 4.13 3.92 1xtpA1 VAL 60 HB 0.23 0.06 0.12 -0.04 2.12 2.49 1xtpA1 VAL 60 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 1xtpA1 VAL 60 HG23 -1.03 0.04 0.02 -0.04 0.95 -0.06 1xtpA1 PRO 61 HA 0.10 0.07 0.45 -0.51 4.44 4.55 1xtpA1 PRO 61 HB2 0.04 -0.17 0.00 -0.04 2.28 2.12 1xtpA1 PRO 61 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 1xtpA1 PRO 61 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1xtpA1 PRO 61 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1xtpA1 PRO 61 HD2 -0.03 0.01 0.22 -0.04 3.68 3.84 1xtpA1 PRO 61 HD3 -0.06 0.29 0.29 -0.04 3.65 4.12 1xtpA1 ALA 62 H 0.16 0.16 0.09 -0.55 8.40 8.27 1xtpA1 ALA 62 HA 0.07 0.13 0.54 -0.75 4.34 4.33 1xtpA1 ALA 62 HB3 0.06 0.00 0.15 -0.04 1.41 1.58 1xtpA1 THR 63 H 0.09 0.54 -0.19 -0.55 8.28 8.18 1xtpA1 THR 63 HA 0.04 0.26 0.78 -0.75 4.39 4.71 1xtpA1 THR 63 HB 0.02 0.00 0.09 -0.04 4.32 4.39 1xtpA1 THR 63 HG23 0.04 0.03 -0.30 -0.04 1.22 0.95 1xtpA1 VAL 64 H 0.01 0.25 0.13 -0.55 8.24 8.07 1xtpA1 VAL 64 HA 0.05 0.08 0.40 -0.75 4.13 3.90 1xtpA1 VAL 64 HB -0.04 -0.01 0.11 -0.04 2.12 2.15 1xtpA1 VAL 64 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 1xtpA1 VAL 64 HG23 -0.06 0.02 0.03 -0.04 0.95 0.91 1xtpA1 SER 65 H 0.01 0.08 -0.19 -0.55 8.46 7.81 1xtpA1 SER 65 HA -0.00 0.14 0.34 -0.75 4.49 4.20 1xtpA1 SER 65 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 1xtpA1 SER 65 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.88 1xtpA1 GLY 66 H 0.06 -0.00 -0.35 -0.55 8.43 7.59 1xtpA1 GLY 66 HA2 0.05 0.04 0.42 -0.51 4.01 4.01 1xtpA1 GLY 66 HA3 0.12 0.27 0.32 -0.51 4.01 4.21 1xtpA1 VAL 67 H 0.15 0.36 -0.06 -0.55 8.24 8.14 1xtpA1 VAL 67 HA 0.49 0.15 0.56 -0.75 4.13 4.57 1xtpA1 VAL 67 HB 0.16 0.04 0.11 -0.04 2.12 2.39 1xtpA1 VAL 67 HG13 0.10 -0.03 0.03 -0.04 0.97 1.03 1xtpA1 VAL 67 HG23 0.14 -0.02 0.01 -0.04 0.95 1.04 1xtpA1 LEU 68 H 0.10 0.32 -0.34 -0.55 8.37 7.90 1xtpA1 LEU 68 HA -0.08 0.16 0.70 -0.75 4.35 4.37 1xtpA1 LEU 68 HB2 0.04 0.05 0.12 -0.04 1.64 1.81 1xtpA1 LEU 68 HB3 0.01 -0.06 0.15 -0.04 1.64 1.70 1xtpA1 LEU 68 HG 0.14 0.04 -0.01 -0.04 1.64 1.78 1xtpA1 LEU 68 HD13 0.21 -0.05 -0.03 -0.04 0.93 1.03 1xtpA1 LEU 68 HD23 0.25 0.02 -0.15 -0.04 0.89 0.97 1xtpA1 GLY 69 H 0.09 0.26 -0.50 -0.55 8.43 7.73 1xtpA1 GLY 69 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1xtpA1 GLY 69 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 1xtpA1 GLY 70 H 0.00 0.74 -0.06 -0.55 8.43 8.56 1xtpA1 GLY 70 HA2 -0.02 -0.09 0.16 -0.51 4.01 3.55 1xtpA1 GLY 70 HA3 -0.02 0.07 0.46 -0.51 4.01 4.01 1xtpA1 ASP 72 HA -0.02 -0.01 0.22 -0.75 4.63 4.07 1xtpA1 ASP 72 HB2 -0.47 0.03 -0.01 -0.04 2.71 2.22 1xtpA1 ASP 72 HB3 -0.16 -0.02 -0.06 -0.04 2.70 2.41 1xtpA1 HIS 73 H -0.11 0.32 0.19 -0.55 8.41 8.26 1xtpA1 HIS 73 HA 0.07 0.07 0.37 -0.75 4.63 4.38 1xtpA1 HIS 73 HB2 -0.01 0.06 0.09 -0.04 3.26 3.36 1xtpA1 HIS 73 HB3 0.01 -0.00 0.15 -0.04 3.20 3.32 1xtpA1 HIS 73 HD2 -0.01 0.05 0.07 -0.04 6.97 7.04 1xtpA1 HIS 73 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 1xtpA1 VAL 74 H 0.10 0.20 -0.37 -0.55 8.24 7.62 1xtpA1 VAL 74 HA 0.10 0.17 0.75 -0.75 4.13 4.39 1xtpA1 VAL 74 HB 0.21 0.00 0.10 -0.04 2.12 2.39 1xtpA1 VAL 74 HG13 -0.34 0.01 -0.03 -0.04 0.97 0.58 1xtpA1 VAL 74 HG23 0.29 0.02 -0.17 -0.04 0.95 1.05 1xtpA1 HIS 75 H 0.28 0.40 -0.29 -0.55 8.41 8.25 1xtpA1 HIS 75 HA 0.26 0.05 0.26 -0.75 4.63 4.45 1xtpA1 HIS 75 HB2 0.13 0.06 0.11 -0.04 3.26 3.53 1xtpA1 HIS 75 HB3 0.12 0.01 0.15 -0.04 3.20 3.44 1xtpA1 HIS 75 HD2 0.09 -0.01 -0.11 -0.04 6.97 6.89 1xtpA1 HIS 75 HE1 0.10 0.05 -0.10 -0.04 7.75 7.76 1xtpA1 ASP 76 H 0.20 0.17 -0.13 -0.55 8.40 8.10 1xtpA1 ASP 76 HA -0.04 0.08 0.23 -0.75 4.63 4.15 1xtpA1 ASP 76 HB2 0.12 0.02 0.08 -0.04 2.71 2.88 1xtpA1 ASP 76 HB3 0.08 0.04 -0.02 -0.04 2.70 2.76 1xtpA1 VAL 77 H 0.15 0.14 -0.21 -0.55 8.24 7.76 1xtpA1 VAL 77 HA 0.10 0.03 0.47 -0.75 4.13 3.99 1xtpA1 VAL 77 HB 0.15 -0.04 0.09 -0.04 2.12 2.29 1xtpA1 VAL 77 HG13 0.36 0.01 0.03 -0.04 0.97 1.33 1xtpA1 VAL 77 HG23 0.22 0.04 -0.07 -0.04 0.95 1.10 1xtpA1 ASP 78 H 0.26 0.52 -0.17 -0.55 8.40 8.47 1xtpA1 ASP 78 HA 0.05 0.01 0.38 -0.75 4.63 4.31 1xtpA1 ASP 78 HB2 0.43 0.00 0.05 -0.04 2.71 3.15 1xtpA1 ASP 78 HB3 0.20 0.13 0.14 -0.04 2.70 3.13 1xtpA1 ILE 79 H -0.09 0.60 -0.10 -0.55 8.25 8.11 1xtpA1 ILE 79 HA -0.06 -0.00 0.37 -0.75 4.18 3.73 1xtpA1 ILE 79 HB -0.17 0.07 0.09 -0.04 1.89 1.83 1xtpA1 ILE 79 HG12 -0.44 0.09 -0.01 -0.04 1.49 1.09 1xtpA1 ILE 79 HG13 -0.41 -0.02 -0.08 -0.04 1.21 0.66 1xtpA1 ILE 79 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 1xtpA1 ILE 79 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1xtpA1 GLU 80 H -0.00 0.50 -0.13 -0.55 8.60 8.42 1xtpA1 GLU 80 HA -0.01 0.04 0.48 -0.75 4.29 4.05 1xtpA1 GLU 80 HB2 0.02 0.03 0.11 -0.04 2.09 2.20 1xtpA1 GLU 80 HB3 0.04 0.06 0.15 -0.04 1.99 2.20 1xtpA1 GLU 80 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1xtpA1 GLU 80 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.15 1xtpA1 GLY 81 H 0.02 0.65 -0.07 -0.55 8.43 8.49 1xtpA1 GLY 81 HA2 0.02 -0.02 0.44 -0.51 4.01 3.94 1xtpA1 GLY 81 HA3 -0.01 0.07 0.29 -0.51 4.01 3.86 1xtpA1 SER 82 H -0.03 0.49 -0.21 -0.55 8.46 8.16 1xtpA1 SER 82 HA 0.04 0.04 0.42 -0.75 4.49 4.23 1xtpA1 SER 82 HB2 -0.09 0.11 0.10 -0.04 3.95 4.04 1xtpA1 SER 82 HB3 -0.31 -0.05 -0.07 -0.04 3.93 3.47 1xtpA1 ARG 83 H -0.05 0.55 -0.13 -0.55 8.46 8.28 1xtpA1 ARG 83 HA -0.10 0.03 0.39 -0.75 4.34 3.91 1xtpA1 ARG 83 HB2 -0.04 0.08 0.13 -0.04 1.90 2.02 1xtpA1 ARG 83 HB3 -0.03 0.04 0.17 -0.04 1.80 1.94 1xtpA1 ARG 83 HG2 -0.04 -0.02 -0.17 -0.04 1.67 1.39 1xtpA1 ARG 83 HG3 -0.04 0.01 0.01 -0.04 1.67 1.61 1xtpA1 ARG 83 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 1xtpA1 ARG 83 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1xtpA1 ASN 84 H -0.01 0.61 -0.09 -0.55 8.53 8.49 1xtpA1 ASN 84 HA -0.03 0.02 0.45 -0.75 4.76 4.45 1xtpA1 ASN 84 HB2 0.03 0.08 0.12 -0.04 2.88 3.06 1xtpA1 ASN 84 HB3 0.01 -0.05 -0.00 -0.04 2.79 2.71 1xtpA1 ASN 84 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.89 1xtpA1 ASN 84 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.62 1xtpA1 PHE 85 H 0.11 0.48 -0.26 -0.55 8.34 8.12 1xtpA1 PHE 85 HA -0.07 -0.00 0.37 -0.75 4.62 4.16 1xtpA1 PHE 85 HB2 -0.02 0.04 0.06 -0.04 3.15 3.19 1xtpA1 PHE 85 HB3 -0.02 0.05 0.12 -0.04 3.06 3.17 1xtpA1 PHE 85 HD2 0.05 -0.00 -0.19 -0.04 7.28 7.10 1xtpA1 PHE 85 HE2 0.02 -0.04 -0.29 -0.04 7.38 7.03 1xtpA1 PHE 85 HZ -0.05 -0.09 -0.29 -0.04 7.32 6.86 1xtpA1 ILE 86 H -0.08 0.73 -0.06 -0.55 8.25 8.30 1xtpA1 ILE 86 HA -0.36 0.01 0.34 -0.75 4.18 3.41 1xtpA1 ILE 86 HB -0.22 0.07 0.08 -0.04 1.89 1.78 1xtpA1 ILE 86 HG12 -0.38 -0.05 -0.04 -0.04 1.49 0.98 1xtpA1 ILE 86 HG13 -0.48 0.01 0.02 -0.04 1.21 0.72 1xtpA1 ILE 86 HG23 -0.28 -0.01 -0.16 -0.04 0.93 0.45 1xtpA1 ILE 86 HD13 -0.51 -0.03 -0.16 -0.04 0.88 0.14 1xtpA1 ALA 87 H -0.17 0.53 -0.24 -0.55 8.40 7.98 1xtpA1 ALA 87 HA -0.09 0.01 0.40 -0.75 4.34 3.90 1xtpA1 ALA 87 HB3 -0.06 0.00 0.08 -0.04 1.41 1.40 1xtpA1 SER 88 H -0.24 0.36 -0.49 -0.55 8.46 7.55 1xtpA1 SER 88 HA -0.10 0.00 0.40 -0.75 4.49 4.04 1xtpA1 SER 88 HB2 -0.15 -0.14 0.11 -0.04 3.95 3.73 1xtpA1 SER 88 HB3 -0.14 0.01 0.08 -0.04 3.93 3.84 1xtpA1 LEU 89 H -0.42 0.49 -0.44 -0.55 8.37 7.45 1xtpA1 LEU 89 HA -0.31 0.05 0.53 -0.75 4.35 3.86 1xtpA1 LEU 89 HB2 -0.58 0.07 0.11 -0.04 1.64 1.20 1xtpA1 LEU 89 HB3 -0.98 0.01 -0.03 -0.04 1.64 0.59 1xtpA1 LEU 89 HG -0.65 0.17 0.03 -0.04 1.64 1.15 1xtpA1 LEU 89 HD13 -0.55 -0.02 -0.04 -0.04 0.93 0.27 1xtpA1 LEU 89 HD23 -0.72 -0.03 -0.11 -0.04 0.89 -0.01 1xtpA1 PRO 90 HA 0.07 -0.00 0.49 -0.51 4.44 4.49 1xtpA1 PRO 90 HB2 0.09 0.01 0.01 -0.04 2.28 2.35 1xtpA1 PRO 90 HB3 0.04 -0.05 0.08 -0.04 2.02 2.05 1xtpA1 PRO 90 HG2 0.04 -0.01 0.09 -0.04 2.03 2.10 1xtpA1 PRO 90 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1xtpA1 PRO 90 HD2 0.05 0.05 0.17 -0.04 3.68 3.91 1xtpA1 PRO 90 HD3 -0.08 0.27 0.33 -0.04 3.65 4.12 1xtpA1 GLY 91 H 0.04 0.07 0.17 -0.55 8.43 8.16 1xtpA1 GLY 91 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1xtpA1 GLY 91 HA3 0.04 -0.04 0.32 -0.51 4.01 3.83 1xtpA1 HIS 92 H 0.11 0.21 -0.31 -0.55 8.41 7.87 1xtpA1 HIS 92 HA 0.28 0.25 0.69 -0.75 4.63 5.10 1xtpA1 HIS 92 HB2 0.17 0.01 0.07 -0.04 3.26 3.48 1xtpA1 HIS 92 HB3 0.06 -0.03 -0.06 -0.04 3.20 3.13 1xtpA1 HIS 92 HD2 -0.02 0.05 -0.15 -0.04 6.97 6.80 1xtpA1 HIS 92 HE1 -0.08 0.07 0.10 -0.04 7.75 7.79 1xtpA1 GLY 93 H 0.18 0.61 0.33 -0.55 8.43 9.00 1xtpA1 GLY 93 HA2 -0.02 0.04 0.50 -0.51 4.01 4.02 1xtpA1 GLY 93 HA3 0.07 -0.12 0.35 -0.51 4.01 3.79 1xtpA1 THR 94 H 0.00 0.03 0.16 -0.55 8.28 7.92 1xtpA1 THR 94 HA -0.19 0.28 0.84 -0.75 4.39 4.57 1xtpA1 THR 94 HB -0.22 0.22 0.27 -0.04 4.32 4.55 1xtpA1 THR 94 HG23 -0.22 0.02 -0.16 -0.04 1.22 0.83 1xtpA1 SER 95 H 0.12 0.03 0.05 -0.55 8.46 8.12 1xtpA1 SER 95 HA 0.06 0.13 0.77 -0.75 4.49 4.70 1xtpA1 SER 95 HB2 0.04 -0.04 0.23 -0.04 3.95 4.14 1xtpA1 SER 95 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1xtpA1 ARG 96 H 0.11 0.05 0.21 -0.55 8.46 8.27 1xtpA1 ARG 96 HA 0.09 0.47 1.18 -0.75 4.34 5.33 1xtpA1 ARG 96 HB2 -0.03 -0.05 0.03 -0.04 1.90 1.81 1xtpA1 ARG 96 HB3 -0.07 0.10 0.17 -0.04 1.80 1.96 1xtpA1 ARG 96 HG2 0.15 0.05 -0.06 -0.04 1.67 1.76 1xtpA1 ARG 96 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1xtpA1 ARG 96 HD2 -0.14 -0.01 -0.03 -0.04 3.22 3.00 1xtpA1 ARG 96 HD3 -0.47 0.04 -0.10 -0.04 3.22 2.64 1xtpA1 ALA 97 H 0.03 0.68 0.48 -0.55 8.40 9.04 1xtpA1 ALA 97 HA -0.18 0.27 1.09 -0.75 4.34 4.77 1xtpA1 ALA 97 HB3 -0.60 -0.00 0.01 -0.04 1.41 0.78 1xtpA1 LEU 98 H -0.33 0.50 0.33 -0.55 8.37 8.33 1xtpA1 LEU 98 HA -0.28 0.23 0.83 -0.75 4.35 4.38 1xtpA1 LEU 98 HB2 -1.59 0.04 -0.07 -0.04 1.64 -0.03 1xtpA1 LEU 98 HB3 -0.79 0.01 0.15 -0.04 1.64 0.97 1xtpA1 LEU 98 HG -0.27 -0.05 -0.43 -0.04 1.64 0.86 1xtpA1 LEU 98 HD13 -0.18 0.01 -0.28 -0.04 0.93 0.44 1xtpA1 LEU 98 HD23 -0.36 0.01 -0.14 -0.04 0.89 0.36 1xtpA1 ASP 99 H -0.15 0.70 0.28 -0.55 8.40 8.68 1xtpA1 ASP 99 HA -0.08 0.12 0.84 -0.75 4.63 4.75 1xtpA1 ASP 99 HB2 -0.08 0.02 0.01 -0.04 2.71 2.63 1xtpA1 ASP 99 HB3 -0.08 -0.03 0.27 -0.04 2.70 2.83 1xtpA1 CYS 100 H -0.05 0.66 0.29 -0.55 8.50 8.85 1xtpA1 CYS 100 HA -0.05 0.04 0.74 -0.75 4.58 4.56 1xtpA1 CYS 100 HB2 0.00 0.14 0.21 -0.04 2.97 3.28 1xtpA1 CYS 100 HB3 -0.02 -0.06 -0.03 -0.04 2.97 2.82 1xtpA1 GLY 101 H -0.07 0.22 0.28 -0.55 8.43 8.32 1xtpA1 GLY 101 HA2 -0.10 -0.04 0.50 -0.51 4.01 3.86 1xtpA1 GLY 101 HA3 -0.04 0.04 0.63 -0.51 4.01 4.12 1xtpA1 ALA 102 H -0.06 0.49 0.07 -0.55 8.40 8.36 1xtpA1 ALA 102 HA -0.01 0.06 0.05 -0.75 4.34 3.69 1xtpA1 ALA 102 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.38 1xtpA1 GLY 103 H -0.11 0.07 -0.26 -0.55 8.43 7.59 1xtpA1 GLY 103 HA2 -0.16 0.09 0.26 -0.51 4.01 3.69 1xtpA1 GLY 103 HA3 -0.08 0.04 0.45 -0.51 4.01 3.91 1xtpA1 ILE 104 H 0.01 0.13 0.13 -0.55 8.25 7.97 1xtpA1 ILE 104 HA 0.01 0.15 0.62 -0.75 4.18 4.21 1xtpA1 ILE 104 HB 0.03 0.07 -0.04 -0.04 1.89 1.91 1xtpA1 ILE 104 HG12 0.05 -0.00 -0.11 -0.04 1.49 1.39 1xtpA1 ILE 104 HG13 0.05 -0.04 -0.36 -0.04 1.21 0.82 1xtpA1 ILE 104 HG23 0.01 0.02 -0.25 -0.04 0.93 0.67 1xtpA1 ILE 104 HD13 0.04 -0.01 -0.28 -0.04 0.88 0.59 1xtpA1 GLY 105 H 0.03 0.50 -0.39 -0.55 8.43 8.02 1xtpA1 GLY 105 HA2 0.04 -0.00 0.19 -0.51 4.01 3.73 1xtpA1 GLY 105 HA3 0.07 0.19 0.28 -0.51 4.01 4.03 1xtpA1 ARG 106 H 0.07 0.14 -0.06 -0.55 8.46 8.06 1xtpA1 ARG 106 HA 0.09 0.14 0.29 -0.75 4.34 4.11 1xtpA1 ARG 106 HB2 0.11 -0.02 0.02 -0.04 1.90 1.97 1xtpA1 ARG 106 HB3 0.16 0.01 0.05 -0.04 1.80 1.99 1xtpA1 ARG 106 HG2 0.35 0.02 -0.29 -0.04 1.67 1.71 1xtpA1 ARG 106 HG3 0.10 0.00 -0.03 -0.04 1.67 1.70 1xtpA1 ARG 106 HD2 0.47 -0.01 -0.06 -0.04 3.22 3.58 1xtpA1 ARG 106 HD3 0.19 -0.02 -0.03 -0.04 3.22 3.31 1xtpA1 ILE 107 H 0.09 0.14 -0.11 -0.55 8.25 7.83 1xtpA1 ILE 107 HA 0.09 0.15 0.47 -0.75 4.18 4.14 1xtpA1 ILE 107 HB 0.04 -0.01 0.01 -0.04 1.89 1.90 1xtpA1 ILE 107 HG12 0.07 0.04 -0.07 -0.04 1.49 1.49 1xtpA1 ILE 107 HG13 0.13 -0.08 -0.03 -0.04 1.21 1.18 1xtpA1 ILE 107 HG23 0.02 0.02 -0.14 -0.04 0.93 0.78 1xtpA1 ILE 107 HD13 0.05 0.03 -0.06 -0.04 0.88 0.87 1xtpA1 THR 108 H 0.04 0.06 -0.27 -0.55 8.28 7.56 1xtpA1 THR 108 HA 0.02 -0.03 0.43 -0.75 4.39 4.05 1xtpA1 THR 108 HB 0.02 0.12 0.03 -0.04 4.32 4.45 1xtpA1 THR 108 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 1xtpA1 LYS 109 H 0.06 0.60 -0.17 -0.55 8.42 8.36 1xtpA1 LYS 109 HA 0.06 0.09 0.21 -0.75 4.32 3.93 1xtpA1 LYS 109 HB2 0.06 0.07 0.01 -0.04 1.87 1.97 1xtpA1 LYS 109 HB3 0.08 -0.04 0.06 -0.04 1.79 1.84 1xtpA1 LYS 109 HG2 0.06 -0.05 -0.19 -0.04 1.46 1.24 1xtpA1 LYS 109 HG3 0.05 0.05 -0.00 -0.04 1.46 1.52 1xtpA1 ASN 110 H 0.09 0.30 -0.28 -0.55 8.53 8.09 1xtpA1 ASN 110 HA 0.08 0.17 0.50 -0.75 4.76 4.76 1xtpA1 ASN 110 HB2 0.17 0.07 0.04 -0.04 2.88 3.12 1xtpA1 ASN 110 HB3 0.14 -0.05 0.05 -0.04 2.79 2.89 1xtpA1 ASN 110 HD21 0.09 -0.10 -0.02 -0.04 7.03 6.96 1xtpA1 ASN 110 HD22 0.21 0.62 0.17 -0.04 7.74 8.70 1xtpA1 LEU 111 H 0.05 0.25 -0.19 -0.55 8.37 7.93 1xtpA1 LEU 111 HA 0.02 0.22 0.92 -0.75 4.35 4.75 1xtpA1 LEU 111 HB2 -0.01 -0.04 -0.13 -0.04 1.64 1.42 1xtpA1 LEU 111 HB3 0.00 0.03 0.09 -0.04 1.64 1.72 1xtpA1 LEU 111 HG -0.02 -0.00 -0.26 -0.04 1.64 1.31 1xtpA1 LEU 111 HD13 -0.03 0.01 0.01 -0.04 0.93 0.87 1xtpA1 LEU 111 HD23 -0.13 -0.00 -0.15 -0.04 0.89 0.57 1xtpA1 LEU 112 H 0.04 0.33 0.21 -0.55 8.37 8.41 1xtpA1 LEU 112 HA 0.21 0.08 0.16 -0.75 4.35 4.04 1xtpA1 LEU 112 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 1xtpA1 LEU 112 HB3 0.03 0.01 -0.02 -0.04 1.64 1.63 1xtpA1 LEU 112 HG -0.00 0.05 -0.17 -0.04 1.64 1.48 1xtpA1 LEU 112 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.60 1xtpA1 LEU 112 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.64 1xtpA1 THR 113 H 0.06 0.46 -0.09 -0.55 8.28 8.17 1xtpA1 THR 113 HA 0.06 0.17 0.35 -0.75 4.39 4.22 1xtpA1 THR 113 HB 0.04 0.02 0.02 -0.04 4.32 4.36 1xtpA1 THR 113 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 1xtpA1 LYS 114 H 0.04 0.21 -0.63 -0.55 8.42 7.48 1xtpA1 LYS 114 HA 0.01 0.13 0.69 -0.75 4.32 4.39 1xtpA1 LYS 114 HB2 0.01 0.17 -0.02 -0.04 1.87 1.98 1xtpA1 LYS 114 HB3 -0.00 -0.06 -0.00 -0.04 1.79 1.68 1xtpA1 LYS 114 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 1xtpA1 LYS 114 HG3 0.03 -0.02 -0.21 -0.04 1.46 1.21 1xtpA1 LYS 114 HD2 0.02 0.14 -0.07 -0.04 1.69 1.75 1xtpA1 LYS 114 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1xtpA1 LYS 114 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 1xtpA1 LYS 114 HE3 0.03 0.03 -0.05 -0.04 2.99 2.97 1xtpA1 LEU 115 H 0.04 0.26 -0.18 -0.55 8.37 7.94 1xtpA1 LEU 115 HA -0.15 0.15 0.85 -0.75 4.35 4.45 1xtpA1 LEU 115 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.52 1xtpA1 LEU 115 HB3 -0.47 -0.01 -0.03 -0.04 1.64 1.08 1xtpA1 LEU 115 HG -0.03 0.03 -0.19 -0.04 1.64 1.41 1xtpA1 LEU 115 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.72 1xtpA1 LEU 115 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.71 1xtpA1 TYR 116 H 0.11 0.58 0.12 -0.55 8.29 8.55 1xtpA1 TYR 116 HA 0.01 0.37 0.93 -0.75 4.56 5.12 1xtpA1 TYR 116 HB2 0.01 -0.02 -0.11 -0.04 3.06 2.89 1xtpA1 TYR 116 HB3 0.02 0.04 -0.27 -0.04 2.98 2.73 1xtpA1 TYR 116 HD2 0.01 -0.08 -0.37 -0.04 7.15 6.67 1xtpA1 TYR 116 HE2 0.01 0.06 -0.21 -0.04 6.85 6.67 1xtpA1 ALA 117 H 0.08 0.40 0.38 -0.55 8.40 8.71 1xtpA1 ALA 117 HA 0.03 0.02 0.49 -0.75 4.34 4.13 1xtpA1 ALA 117 HB3 0.03 -0.03 0.19 -0.04 1.41 1.56 1xtpA1 THR 118 H 0.10 0.59 0.15 -0.55 8.28 8.57 1xtpA1 THR 118 HA 0.03 0.40 0.77 -0.75 4.39 4.84 1xtpA1 THR 118 HB 0.03 -0.10 0.02 -0.04 4.32 4.22 1xtpA1 THR 118 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.94 1xtpA1 THR 119 H 0.00 0.53 0.32 -0.55 8.28 8.58 1xtpA1 THR 119 HA -0.01 0.17 0.99 -0.75 4.39 4.78 1xtpA1 THR 119 HB -0.03 0.03 0.05 -0.04 4.32 4.33 1xtpA1 THR 119 HG23 -0.08 -0.04 -0.21 -0.04 1.22 0.84 1xtpA1 ASP 120 H -0.01 0.75 0.37 -0.55 8.40 8.97 1xtpA1 ASP 120 HA -0.17 0.12 0.97 -0.75 4.63 4.80 1xtpA1 ASP 120 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 1xtpA1 ASP 120 HB3 -0.03 0.04 0.10 -0.04 2.70 2.77 1xtpA1 LEU 121 H -0.25 0.71 0.38 -0.55 8.37 8.67 1xtpA1 LEU 121 HA -0.12 0.14 1.00 -0.75 4.35 4.61 1xtpA1 LEU 121 HB2 -0.38 0.06 0.17 -0.04 1.64 1.45 1xtpA1 LEU 121 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.48 1xtpA1 LEU 121 HG -0.09 -0.04 -0.05 -0.04 1.64 1.41 1xtpA1 LEU 121 HD13 -0.36 -0.01 -0.31 -0.04 0.93 0.20 1xtpA1 LEU 121 HD23 0.08 -0.00 -0.15 -0.04 0.89 0.78 1xtpA1 LEU 122 H -0.07 0.72 0.39 -0.55 8.37 8.86 1xtpA1 LEU 122 HA -0.03 0.28 1.01 -0.75 4.35 4.86 1xtpA1 LEU 122 HB2 -0.04 0.02 -0.11 -0.04 1.64 1.47 1xtpA1 LEU 122 HB3 -0.05 -0.09 0.19 -0.04 1.64 1.65 1xtpA1 LEU 122 HG -0.03 0.09 -0.05 -0.04 1.64 1.61 1xtpA1 LEU 122 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 1xtpA1 LEU 122 HD23 -0.08 -0.05 -0.20 -0.04 0.89 0.51 1xtpA1 GLU 123 H -0.02 0.78 0.36 -0.55 8.60 9.17 1xtpA1 GLU 123 HA -0.08 0.00 0.89 -0.75 4.29 4.35 1xtpA1 GLU 123 HB2 -0.05 -0.16 -0.10 -0.04 2.09 1.74 1xtpA1 GLU 123 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.01 1xtpA1 GLU 123 HG2 -0.07 0.24 0.05 -0.04 2.34 2.52 1xtpA1 GLU 123 HG3 -0.07 0.10 -0.16 -0.04 2.34 2.18 1xtpA1 PRO 124 HA -0.04 0.07 0.48 -0.51 4.44 4.44 1xtpA1 PRO 124 HB2 -0.03 0.03 -0.13 -0.04 2.28 2.11 1xtpA1 PRO 124 HB3 -0.06 -0.07 -0.42 -0.04 2.02 1.43 1xtpA1 PRO 124 HG2 -0.12 0.05 0.03 -0.04 2.03 1.95 1xtpA1 PRO 124 HG3 -0.11 0.02 0.06 -0.04 2.03 1.97 1xtpA1 PRO 124 HD2 -0.15 0.05 0.29 -0.04 3.68 3.83 1xtpA1 PRO 124 HD3 -0.11 0.15 0.25 -0.04 3.65 3.91 1xtpA1 VAL 125 H -0.08 0.10 -0.09 -0.55 8.24 7.62 1xtpA1 VAL 125 HA 0.03 0.11 0.77 -0.75 4.13 4.28 1xtpA1 VAL 125 HB -0.09 0.00 0.05 -0.04 2.12 2.04 1xtpA1 VAL 125 HG13 0.13 0.01 -0.19 -0.04 0.97 0.87 1xtpA1 VAL 125 HG23 0.04 0.01 -0.04 -0.04 0.95 0.91 1xtpA1 LYS 126 H 0.06 0.15 0.16 -0.55 8.42 8.24 1xtpA1 LYS 126 HA 0.01 0.09 0.13 -0.75 4.32 3.80 1xtpA1 LYS 126 HB2 0.04 0.05 0.14 -0.04 1.87 2.05 1xtpA1 LYS 126 HB3 0.07 -0.03 0.13 -0.04 1.79 1.92 1xtpA1 HIS 127 H 0.25 0.11 -0.08 -0.55 8.41 8.15 1xtpA1 HIS 127 HA 0.00 0.07 0.35 -0.75 4.63 4.29 1xtpA1 HIS 127 HB2 0.01 -0.02 0.11 -0.04 3.26 3.33 1xtpA1 HIS 127 HB3 0.01 -0.01 0.10 -0.04 3.20 3.26 1xtpA1 HIS 127 HD2 0.03 -0.18 0.06 -0.04 6.97 6.84 1xtpA1 HIS 127 HE1 0.10 0.25 0.07 -0.04 7.75 8.12 1xtpA1 LEU 129 HA 0.04 -0.03 0.25 -0.75 4.35 3.86 1xtpA1 LEU 129 HB2 0.01 0.03 -0.06 -0.04 1.64 1.57 1xtpA1 LEU 129 HB3 0.00 0.04 -0.05 -0.04 1.64 1.60 1xtpA1 LEU 129 HG 0.07 -0.02 -0.26 -0.04 1.64 1.39 1xtpA1 LEU 129 HD13 0.24 -0.04 -0.13 -0.04 0.93 0.96 1xtpA1 LEU 129 HD23 0.07 0.05 -0.33 -0.04 0.89 0.64 1xtpA1 GLU 130 H -0.02 0.68 -0.35 -0.55 8.60 8.36 1xtpA1 GLU 130 HA -0.10 0.02 0.48 -0.75 4.29 3.94 1xtpA1 GLU 130 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1xtpA1 GLU 130 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.85 1xtpA1 GLU 130 HG2 -0.01 0.22 0.02 -0.04 2.34 2.53 1xtpA1 GLU 130 HG3 -0.00 -0.07 -0.03 -0.04 2.34 2.19 1xtpA1 GLU 131 H -0.02 0.42 0.12 -0.55 8.60 8.57 1xtpA1 GLU 131 HA -0.01 0.04 0.60 -0.75 4.29 4.16 1xtpA1 GLU 131 HB2 0.02 0.06 0.20 -0.04 2.09 2.33 1xtpA1 GLU 131 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 1xtpA1 GLU 131 HG2 0.03 0.18 0.07 -0.04 2.34 2.58 1xtpA1 GLU 131 HG3 0.02 -0.02 -0.19 -0.04 2.34 2.12 1xtpA1 ALA 132 H 0.01 0.17 -0.21 -0.55 8.40 7.82 1xtpA1 ALA 132 HA 0.07 0.23 0.41 -0.75 4.34 4.29 1xtpA1 ALA 132 HB3 0.16 0.06 -0.11 -0.04 1.41 1.47 1xtpA1 LYS 133 H -0.13 0.48 -0.25 -0.55 8.42 7.96 1xtpA1 LYS 133 HA -0.41 0.03 0.36 -0.75 4.32 3.55 1xtpA1 LYS 133 HB2 -0.27 0.21 0.17 -0.04 1.87 1.93 1xtpA1 LYS 133 HB3 -0.34 -0.05 -0.04 -0.04 1.79 1.31 1xtpA1 LYS 133 HG2 -1.82 -0.03 0.01 -0.04 1.46 -0.42 1xtpA1 LYS 133 HG3 -1.04 0.12 0.03 -0.04 1.46 0.52 1xtpA1 LYS 133 HD2 -0.27 -0.01 0.02 -0.04 1.69 1.39 1xtpA1 LYS 133 HD3 -0.36 -0.04 -0.00 -0.04 1.68 1.24 1xtpA1 LYS 133 HE2 -0.35 -0.03 0.00 -0.04 2.99 2.57 1xtpA1 LYS 133 HE3 -0.27 0.03 -0.09 -0.04 2.99 2.62 1xtpA1 ARG 134 H -0.06 0.33 -0.23 -0.55 8.46 7.95 1xtpA1 ARG 134 HA -0.03 0.03 0.52 -0.75 4.34 4.11 1xtpA1 ARG 134 HB2 -0.01 0.12 0.19 -0.04 1.90 2.16 1xtpA1 ARG 134 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.74 1xtpA1 ARG 134 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.58 1xtpA1 ARG 134 HG3 -0.04 0.17 0.09 -0.04 1.67 1.85 1xtpA1 ARG 134 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1xtpA1 ARG 134 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 1xtpA1 GLU 135 H 0.02 0.55 -0.04 -0.55 8.60 8.58 1xtpA1 GLU 135 HA 0.03 0.01 0.44 -0.75 4.29 4.01 1xtpA1 GLU 135 HB2 0.04 0.13 0.17 -0.04 2.09 2.39 1xtpA1 GLU 135 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 1xtpA1 GLU 135 HG2 0.02 -0.03 0.01 -0.04 2.34 2.29 1xtpA1 GLU 135 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.25 1xtpA1 LEU 136 H 0.07 0.35 -0.46 -0.55 8.37 7.78 1xtpA1 LEU 136 HA 0.08 0.15 0.62 -0.75 4.35 4.44 1xtpA1 LEU 136 HB2 0.26 0.08 0.01 -0.04 1.64 1.96 1xtpA1 LEU 136 HB3 0.16 -0.08 0.08 -0.04 1.64 1.75 1xtpA1 LEU 136 HG 0.12 0.05 -0.11 -0.04 1.64 1.65 1xtpA1 LEU 136 HD13 0.16 -0.06 -0.15 -0.04 0.93 0.85 1xtpA1 LEU 136 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 1xtpA1 ALA 137 H 0.04 0.28 -0.45 -0.55 8.40 7.72 1xtpA1 ALA 137 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 1xtpA1 ALA 137 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 1xtpA1 GLY 138 H 0.04 0.07 0.16 -0.55 8.43 8.16 1xtpA1 GLY 138 HA2 0.03 -0.02 0.27 -0.51 4.01 3.78 1xtpA1 GLY 138 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 1xtpA1 PRO 140 HA 0.03 -0.09 0.25 -0.51 4.44 4.12 1xtpA1 PRO 140 HB2 0.03 0.18 0.25 -0.04 2.28 2.70 1xtpA1 PRO 140 HB3 0.03 -0.06 0.20 -0.04 2.02 2.14 1xtpA1 PRO 140 HG2 0.04 -0.05 0.11 -0.04 2.03 2.09 1xtpA1 PRO 140 HG3 0.03 0.05 0.15 -0.04 2.03 2.22 1xtpA1 PRO 140 HD2 0.04 -0.03 -0.04 -0.04 3.68 3.60 1xtpA1 PRO 140 HD3 0.03 -0.01 0.47 -0.04 3.65 4.09 1xtpA1 VAL 141 H 0.04 0.15 0.23 -0.55 8.24 8.11 1xtpA1 VAL 141 HA -0.04 0.14 0.96 -0.75 4.13 4.44 1xtpA1 VAL 141 HB 0.08 0.01 0.10 -0.04 2.12 2.26 1xtpA1 VAL 141 HG13 -0.36 0.03 -0.12 -0.04 0.97 0.48 1xtpA1 VAL 141 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 1xtpA1 GLY 142 H -0.12 0.57 0.15 -0.55 8.43 8.48 1xtpA1 GLY 142 HA2 -0.00 0.16 0.76 -0.51 4.01 4.42 1xtpA1 GLY 142 HA3 -0.03 -0.07 0.31 -0.51 4.01 3.71 1xtpA1 LYS 143 H -0.07 0.08 0.18 -0.55 8.42 8.06 1xtpA1 LYS 143 HA 0.04 0.15 0.56 -0.75 4.32 4.31 1xtpA1 LYS 143 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 1xtpA1 LYS 143 HB3 0.02 0.03 -0.01 -0.04 1.79 1.80 1xtpA1 LYS 143 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 1xtpA1 LYS 143 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 1xtpA1 PHE 144 H 0.21 0.20 0.14 -0.55 8.34 8.34 1xtpA1 PHE 144 HA -0.00 0.13 0.89 -0.75 4.62 4.88 1xtpA1 PHE 144 HB2 0.00 -0.03 0.19 -0.04 3.15 3.27 1xtpA1 PHE 144 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.02 1xtpA1 PHE 144 HD2 -0.00 -0.00 -0.06 -0.04 7.28 7.18 1xtpA1 PHE 144 HE2 0.00 0.02 -0.24 -0.04 7.38 7.13 1xtpA1 PHE 144 HZ 0.01 0.08 -0.14 -0.04 7.32 7.23 1xtpA1 ILE 145 H 0.01 0.84 0.25 -0.55 8.25 8.80 1xtpA1 ILE 145 HA 0.04 0.08 0.59 -0.75 4.18 4.14 1xtpA1 ILE 145 HB -0.00 -0.03 0.25 -0.04 1.89 2.07 1xtpA1 ILE 145 HG12 0.03 0.01 -0.10 -0.04 1.49 1.38 1xtpA1 ILE 145 HG13 0.00 -0.09 -0.19 -0.04 1.21 0.89 1xtpA1 ILE 145 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.74 1xtpA1 ILE 145 HD13 0.02 0.00 -0.11 -0.04 0.88 0.76 1xtpA1 LEU 146 H 0.03 0.19 0.17 -0.55 8.37 8.21 1xtpA1 LEU 146 HA 0.01 0.43 0.77 -0.75 4.35 4.80 1xtpA1 LEU 146 HB2 0.02 0.01 0.07 -0.04 1.64 1.71 1xtpA1 LEU 146 HB3 0.01 -0.05 0.25 -0.04 1.64 1.80 1xtpA1 LEU 146 HG -0.01 0.00 -0.09 -0.04 1.64 1.51 1xtpA1 LEU 146 HD13 0.00 0.05 -0.20 -0.04 0.93 0.74 1xtpA1 LEU 146 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1xtpA1 ALA 147 H -0.03 0.41 -0.05 -0.55 8.40 8.19 1xtpA1 ALA 147 HA -0.05 0.06 0.46 -0.75 4.34 4.06 1xtpA1 ALA 147 HB3 -0.03 0.04 -0.19 -0.04 1.41 1.19 1xtpA1 SER 148 H -0.08 0.13 0.00 -0.55 8.46 7.97 1xtpA1 SER 148 HA -0.10 0.17 0.65 -0.75 4.49 4.46 1xtpA1 SER 148 HB2 -0.11 -0.03 -0.06 -0.04 3.95 3.71 1xtpA1 SER 148 HB3 -0.11 0.10 0.08 -0.04 3.93 3.96 1xtpA1 GLU 150 HA -0.06 0.05 0.27 -0.75 4.29 3.80 1xtpA1 GLU 150 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 1xtpA1 GLU 150 HB3 -0.09 -0.03 0.08 -0.04 1.99 1.91 1xtpA1 GLU 150 HG2 -0.15 0.05 -0.35 -0.04 2.34 1.86 1xtpA1 GLU 150 HG3 -0.47 -0.03 -0.05 -0.04 2.34 1.74 1xtpA1 THR 151 H -0.10 0.30 -1.03 -0.55 8.28 6.90 1xtpA1 THR 151 HA -0.06 0.20 0.85 -0.75 4.39 4.62 1xtpA1 THR 151 HB -0.09 -0.01 0.11 -0.04 4.32 4.29 1xtpA1 THR 151 HG23 -0.15 -0.02 -0.19 -0.04 1.22 0.83 1xtpA1 ALA 152 H -0.01 0.13 0.19 -0.55 8.40 8.17 1xtpA1 ALA 152 HA 0.02 0.05 0.51 -0.75 4.34 4.17 1xtpA1 ALA 152 HB3 0.10 0.02 -0.11 -0.04 1.41 1.37 1xtpA1 THR 153 H 0.06 0.16 0.11 -0.55 8.28 8.06 1xtpA1 THR 153 HA 0.23 0.17 0.81 -0.75 4.39 4.84 1xtpA1 THR 153 HB 0.05 -0.05 0.11 -0.04 4.32 4.39 1xtpA1 THR 153 HG23 0.10 0.00 -0.20 -0.04 1.22 1.08 1xtpA1 LEU 154 H 0.63 0.22 0.00 -0.55 8.37 8.68 1xtpA1 LEU 154 HA 0.08 0.16 0.82 -0.75 4.35 4.67 1xtpA1 LEU 154 HB2 -0.30 0.05 -0.06 -0.04 1.64 1.29 1xtpA1 LEU 154 HB3 0.03 0.09 -0.06 -0.04 1.64 1.66 1xtpA1 LEU 154 HG 0.18 -0.09 -0.42 -0.04 1.64 1.28 1xtpA1 LEU 154 HD13 -0.13 0.00 -0.18 -0.04 0.93 0.58 1xtpA1 LEU 154 HD23 0.07 0.01 -0.19 -0.04 0.89 0.74 1xtpA1 PRO 155 HA -0.02 0.06 0.38 -0.51 4.44 4.35 1xtpA1 PRO 155 HB2 -0.07 0.16 -0.05 -0.04 2.28 2.28 1xtpA1 PRO 155 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.94 1xtpA1 PRO 155 HG2 -0.12 0.05 -0.02 -0.04 2.03 1.90 1xtpA1 PRO 155 HG3 -0.06 -0.01 0.02 -0.04 2.03 1.93 1xtpA1 PRO 155 HD2 0.10 0.05 0.15 -0.04 3.68 3.94 1xtpA1 PRO 155 HD3 0.04 0.13 0.15 -0.04 3.65 3.93 1xtpA1 PRO 156 HA -0.09 0.21 0.34 -0.51 4.44 4.39 1xtpA1 PRO 156 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 1xtpA1 PRO 156 HB3 -0.05 -0.00 0.08 -0.04 2.02 2.00 1xtpA1 PRO 156 HG2 -0.04 0.01 0.03 -0.04 2.03 1.99 1xtpA1 PRO 156 HG3 -0.03 -0.02 0.05 -0.04 2.03 1.99 1xtpA1 PRO 156 HD2 -0.04 0.02 0.17 -0.04 3.68 3.79 1xtpA1 PRO 156 HD3 -0.03 0.12 0.15 -0.04 3.65 3.85 1xtpA1 ASN 157 H -0.08 0.65 0.22 -0.55 8.53 8.78 1xtpA1 ASN 157 HA -0.07 0.27 -0.05 -0.75 4.76 4.16 1xtpA1 ASN 157 HB2 -0.06 -0.01 -0.10 -0.04 2.88 2.67 1xtpA1 ASN 157 HB3 -0.06 0.06 -0.27 -0.04 2.79 2.47 1xtpA1 ASN 157 HD21 -0.04 -0.07 0.03 -0.04 7.03 6.91 1xtpA1 ASN 157 HD22 -0.04 -0.02 -0.00 -0.04 7.74 7.63 1xtpA1 THR 158 H -0.11 0.58 -0.15 -0.55 8.28 8.05 1xtpA1 THR 158 HA -0.21 0.13 0.94 -0.75 4.39 4.49 1xtpA1 THR 158 HB -0.45 0.11 -0.03 -0.04 4.32 3.90 1xtpA1 THR 158 HG23 -0.82 -0.06 -0.16 -0.04 1.22 0.14 1xtpA1 TYR 159 H -0.03 0.66 0.28 -0.55 8.29 8.64 1xtpA1 TYR 159 HA -0.05 0.15 0.86 -0.75 4.56 4.76 1xtpA1 TYR 159 HB2 -0.10 0.05 -0.08 -0.04 3.06 2.89 1xtpA1 TYR 159 HB3 -0.10 0.08 -0.13 -0.04 2.98 2.78 1xtpA1 TYR 159 HD2 -0.11 0.06 -0.34 -0.04 7.15 6.72 1xtpA1 TYR 159 HE2 -0.08 0.02 -0.12 -0.04 6.85 6.63 1xtpA1 ASP 160 H 0.10 0.48 0.38 -0.55 8.40 8.81 1xtpA1 ASP 160 HA 0.09 0.05 0.71 -0.75 4.63 4.73 1xtpA1 ASP 160 HB2 0.25 0.05 -0.06 -0.04 2.71 2.92 1xtpA1 ASP 160 HB3 0.24 0.19 -0.07 -0.04 2.70 3.02 1xtpA1 LEU 161 H -0.05 0.34 0.24 -0.55 8.37 8.36 1xtpA1 LEU 161 HA 0.04 0.36 0.67 -0.75 4.35 4.66 1xtpA1 LEU 161 HB2 -0.10 0.12 -0.17 -0.04 1.64 1.45 1xtpA1 LEU 161 HB3 -0.54 -0.14 0.03 -0.04 1.64 0.94 1xtpA1 LEU 161 HG -0.02 -0.09 -0.08 -0.04 1.64 1.41 1xtpA1 LEU 161 HD13 0.11 0.05 0.02 -0.04 0.93 1.07 1xtpA1 LEU 161 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 1xtpA1 ILE 162 H -0.02 0.57 0.31 -0.55 8.25 8.56 1xtpA1 ILE 162 HA -0.24 0.12 0.96 -0.75 4.18 4.27 1xtpA1 ILE 162 HB -0.16 -0.01 0.15 -0.04 1.89 1.83 1xtpA1 ILE 162 HG12 -0.39 -0.02 -0.08 -0.04 1.49 0.96 1xtpA1 ILE 162 HG13 -0.09 -0.03 -0.47 -0.04 1.21 0.58 1xtpA1 ILE 162 HG23 -0.26 -0.02 -0.16 -0.04 0.93 0.46 1xtpA1 ILE 162 HD13 -0.15 0.01 -0.16 -0.04 0.88 0.55 1xtpA1 VAL 163 H -0.12 0.74 0.34 -0.55 8.24 8.66 1xtpA1 VAL 163 HA 0.14 0.29 0.78 -0.75 4.13 4.58 1xtpA1 VAL 163 HB -0.03 -0.08 0.28 -0.04 2.12 2.25 1xtpA1 VAL 163 HG13 0.13 -0.01 -0.10 -0.04 0.97 0.94 1xtpA1 VAL 163 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 1xtpA1 ILE 164 H 0.04 0.84 0.33 -0.55 8.25 8.92 1xtpA1 ILE 164 HA 0.04 0.17 0.84 -0.75 4.18 4.47 1xtpA1 ILE 164 HB 0.11 0.01 0.19 -0.04 1.89 2.16 1xtpA1 ILE 164 HG12 -0.02 0.02 -0.22 -0.04 1.49 1.23 1xtpA1 ILE 164 HG13 -0.15 0.07 -0.47 -0.04 1.21 0.62 1xtpA1 ILE 164 HG23 0.08 -0.05 -0.07 -0.04 0.93 0.85 1xtpA1 ILE 164 HD13 -0.68 -0.00 -0.13 -0.04 0.88 0.03 1xtpA1 GLN 165 H 0.04 0.37 0.08 -0.55 8.47 8.42 1xtpA1 GLN 165 HA -0.20 0.46 1.25 -0.75 4.36 5.12 1xtpA1 GLN 165 HB2 -0.17 0.01 -0.05 -0.04 2.15 1.89 1xtpA1 GLN 165 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.98 1xtpA1 GLN 165 HG2 -0.25 -0.01 -0.26 -0.04 2.40 1.83 1xtpA1 GLN 165 HG3 -0.95 0.08 -0.02 -0.04 2.39 1.46 1xtpA1 GLN 165 HE21 -0.68 0.00 -0.12 -0.04 6.97 6.13 1xtpA1 GLN 165 HE22 -2.55 -0.00 -0.12 -0.04 7.69 4.98 1xtpA1 TRP 166 H -0.11 0.49 0.38 -0.55 7.97 8.18 1xtpA1 TRP 166 HA 0.05 -0.07 0.41 -0.75 4.62 4.26 1xtpA1 TRP 166 HB2 0.08 0.13 -0.18 -0.04 3.23 3.21 1xtpA1 TRP 166 HB3 0.13 0.04 0.26 -0.04 3.23 3.62 1xtpA1 TRP 166 HD1 0.03 -0.11 0.14 -0.04 7.22 7.24 1xtpA1 TRP 166 HE1 0.04 -0.01 -0.05 -0.04 10.20 10.14 1xtpA1 TRP 166 HE3 0.12 0.03 -0.09 -0.04 7.59 7.61 1xtpA1 TRP 166 HZ2 0.14 0.02 -0.07 -0.04 7.44 7.49 1xtpA1 TRP 166 HZ3 0.18 -0.04 -0.10 -0.04 7.13 7.13 1xtpA1 TRP 166 HH2 0.37 -0.01 -0.09 -0.04 7.19 7.42 1xtpA1 THR 167 H 0.24 -0.13 -0.16 -0.55 8.28 7.68 1xtpA1 THR 167 HA 0.36 0.21 0.89 -0.75 4.39 5.09 1xtpA1 THR 167 HB 0.14 0.29 -0.17 -0.04 4.32 4.54 1xtpA1 THR 167 HG23 0.09 -0.00 -0.23 -0.04 1.22 1.04 1xtpA1 ALA 168 H 0.30 0.06 0.05 -0.55 8.40 8.26 1xtpA1 ALA 168 HA 0.22 0.11 0.41 -0.75 4.34 4.32 1xtpA1 ALA 168 HB3 0.33 0.04 0.06 -0.04 1.41 1.81 1xtpA1 ILE 169 H 0.16 -0.02 -0.50 -0.55 8.25 7.34 1xtpA1 ILE 169 HA 0.17 0.23 0.62 -0.75 4.18 4.45 1xtpA1 ILE 169 HB -0.12 -0.08 0.02 -0.04 1.89 1.66 1xtpA1 ILE 169 HG12 -0.18 -0.10 -0.27 -0.04 1.49 0.90 1xtpA1 ILE 169 HG13 -1.24 0.11 -0.23 -0.04 1.21 -0.20 1xtpA1 ILE 169 HG23 0.11 -0.01 0.01 -0.04 0.93 1.00 1xtpA1 ILE 169 HD13 -0.22 0.00 -0.11 -0.04 0.88 0.51 1xtpA1 TYR 170 H 0.12 0.42 -0.25 -0.55 8.29 8.03 1xtpA1 TYR 170 HA 0.05 0.20 0.66 -0.75 4.56 4.73 1xtpA1 TYR 170 HB2 0.13 0.05 0.11 -0.04 3.06 3.31 1xtpA1 TYR 170 HB3 0.10 -0.02 0.14 -0.04 2.98 3.16 1xtpA1 TYR 170 HD2 -0.01 0.20 0.11 -0.04 7.15 7.40 1xtpA1 TYR 170 HE2 0.10 0.12 0.00 -0.04 6.85 7.03 1xtpA1 LEU 171 H 0.37 0.20 -0.26 -0.55 8.37 8.13 1xtpA1 LEU 171 HA 0.57 0.02 0.62 -0.75 4.35 4.80 1xtpA1 LEU 171 HB2 0.37 0.14 0.09 -0.04 1.64 2.20 1xtpA1 LEU 171 HB3 0.27 -0.03 -0.07 -0.04 1.64 1.78 1xtpA1 LEU 171 HG 0.18 -0.03 -0.02 -0.04 1.64 1.73 1xtpA1 LEU 171 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1xtpA1 LEU 171 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 1xtpA1 THR 172 H 0.16 0.07 0.15 -0.55 8.28 8.12 1xtpA1 THR 172 HA -0.99 0.20 0.60 -0.75 4.39 3.44 1xtpA1 THR 172 HB -1.52 -0.02 0.16 -0.04 4.32 2.89 1xtpA1 THR 172 HG23 -0.87 0.05 0.08 -0.04 1.22 0.44 1xtpA1 ASP 173 H -1.48 0.19 0.13 -0.55 8.40 6.70 1xtpA1 ASP 173 HA -0.11 0.16 0.38 -0.75 4.63 4.31 1xtpA1 ASP 173 HB2 -0.36 -0.03 0.10 -0.04 2.71 2.37 1xtpA1 ASP 173 HB3 -0.09 0.06 -0.07 -0.04 2.70 2.55 1xtpA1 ALA 174 H -0.57 0.09 -0.09 -0.55 8.40 7.28 1xtpA1 ALA 174 HA -0.12 0.14 0.48 -0.75 4.34 4.09 1xtpA1 ALA 174 HB3 -0.22 0.02 0.04 -0.04 1.41 1.21 1xtpA1 ASP 175 H -0.12 0.04 -0.35 -0.55 8.40 7.42 1xtpA1 ASP 175 HA 0.06 0.12 0.46 -0.75 4.63 4.52 1xtpA1 ASP 175 HB2 0.15 -0.06 0.10 -0.04 2.71 2.86 1xtpA1 ASP 175 HB3 0.12 0.07 0.05 -0.04 2.70 2.90 1xtpA1 PHE 176 H 0.17 0.46 -0.24 -0.55 8.34 8.18 1xtpA1 PHE 176 HA 0.22 0.01 0.43 -0.75 4.62 4.53 1xtpA1 PHE 176 HB2 0.01 0.13 0.01 -0.04 3.15 3.26 1xtpA1 PHE 176 HB3 -0.07 0.08 0.16 -0.04 3.06 3.20 1xtpA1 PHE 176 HD2 -0.12 0.11 -0.25 -0.04 7.28 6.97 1xtpA1 PHE 176 HE2 -0.41 -0.00 -0.12 -0.04 7.38 6.81 1xtpA1 PHE 176 HZ -0.75 0.01 -0.07 -0.04 7.32 6.48 1xtpA1 VAL 177 H 0.18 0.60 -0.11 -0.55 8.24 8.36 1xtpA1 VAL 177 HA 0.20 0.06 0.34 -0.75 4.13 3.98 1xtpA1 VAL 177 HB 0.04 0.06 0.16 -0.04 2.12 2.34 1xtpA1 VAL 177 HG13 0.05 -0.00 -0.26 -0.04 0.97 0.72 1xtpA1 VAL 177 HG23 0.02 0.05 0.05 -0.04 0.95 1.03 1xtpA1 LYS 178 H 0.10 0.46 -0.10 -0.55 8.42 8.32 1xtpA1 LYS 178 HA 0.08 0.04 0.41 -0.75 4.32 4.09 1xtpA1 LYS 178 HB2 0.09 0.00 0.17 -0.04 1.87 2.09 1xtpA1 LYS 178 HB3 0.06 0.00 -0.05 -0.04 1.79 1.76 1xtpA1 LYS 178 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1xtpA1 LYS 178 HG3 0.03 0.01 0.07 -0.04 1.46 1.52 1xtpA1 PHE 179 H 0.28 0.61 -0.22 -0.55 8.34 8.45 1xtpA1 PHE 179 HA 0.05 0.02 0.33 -0.75 4.62 4.26 1xtpA1 PHE 179 HB2 0.03 0.06 0.12 -0.04 3.15 3.32 1xtpA1 PHE 179 HB3 0.05 0.04 0.12 -0.04 3.06 3.23 1xtpA1 PHE 179 HD2 -0.14 0.03 -0.10 -0.04 7.28 7.02 1xtpA1 PHE 179 HE2 -0.14 -0.01 -0.15 -0.04 7.38 7.04 1xtpA1 PHE 179 HZ -0.13 -0.03 -0.14 -0.04 7.32 6.98 1xtpA1 PHE 180 H 0.35 0.61 -0.13 -0.55 8.34 8.62 1xtpA1 PHE 180 HA -0.30 -0.01 0.38 -0.75 4.62 3.94 1xtpA1 PHE 180 HB2 -0.00 0.17 0.11 -0.04 3.15 3.39 1xtpA1 PHE 180 HB3 -0.06 -0.01 -0.05 -0.04 3.06 2.91 1xtpA1 PHE 180 HD2 -0.29 0.08 -0.02 -0.04 7.28 7.01 1xtpA1 PHE 180 HE2 -0.79 -0.02 -0.06 -0.04 7.38 6.47 1xtpA1 PHE 180 HZ -1.62 -0.05 -0.05 -0.04 7.32 5.56 1xtpA1 LYS 181 H 0.11 0.45 -0.14 -0.55 8.42 8.28 1xtpA1 LYS 181 HA 0.02 0.09 0.50 -0.75 4.32 4.18 1xtpA1 LYS 181 HB2 0.07 0.11 0.21 -0.04 1.87 2.22 1xtpA1 LYS 181 HB3 0.06 0.05 0.16 -0.04 1.79 2.03 1xtpA1 LYS 181 HG2 0.03 -0.09 -0.10 -0.04 1.46 1.26 1xtpA1 LYS 181 HG3 0.02 0.05 0.11 -0.04 1.46 1.61 1xtpA1 HIS 182 H 0.04 0.47 -0.17 -0.55 8.41 8.21 1xtpA1 HIS 182 HA -0.08 0.02 0.49 -0.75 4.63 4.31 1xtpA1 HIS 182 HB2 -0.04 0.08 0.11 -0.04 3.26 3.37 1xtpA1 HIS 182 HB3 -0.23 0.09 0.12 -0.04 3.20 3.14 1xtpA1 HIS 182 HD2 -0.02 0.01 -0.14 -0.04 6.97 6.77 1xtpA1 HIS 182 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 1xtpA1 CYS 183 H -0.42 0.61 -0.12 -0.55 8.50 8.02 1xtpA1 CYS 183 HA -0.39 0.00 0.47 -0.75 4.58 3.91 1xtpA1 CYS 183 HB2 -0.52 0.15 0.09 -0.04 2.97 2.66 1xtpA1 CYS 183 HB3 -0.40 -0.06 -0.08 -0.04 2.97 2.39 1xtpA1 GLN 184 H -0.16 0.36 -0.43 -0.55 8.47 7.70 1xtpA1 GLN 184 HA -0.11 -0.00 0.33 -0.75 4.36 3.83 1xtpA1 GLN 184 HB2 -0.06 0.06 0.10 -0.04 2.15 2.21 1xtpA1 GLN 184 HB3 -0.06 0.20 0.16 -0.04 2.02 2.29 1xtpA1 GLN 184 HG2 -0.05 -0.01 -0.17 -0.04 2.40 2.13 1xtpA1 GLN 184 HG3 -0.06 -0.15 0.03 -0.04 2.39 2.17 1xtpA1 GLN 184 HE21 -0.01 0.33 0.07 -0.04 6.97 7.32 1xtpA1 GLN 184 HE22 -0.03 -0.22 0.05 -0.04 7.69 7.45 1xtpA1 GLN 185 H -0.12 0.36 -0.19 -0.55 8.47 7.97 1xtpA1 GLN 185 HA -0.07 0.08 0.50 -0.75 4.36 4.11 1xtpA1 GLN 185 HB2 -0.07 -0.09 0.10 -0.04 2.15 2.06 1xtpA1 GLN 185 HB3 -0.05 0.01 0.11 -0.04 2.02 2.04 1xtpA1 GLN 185 HG2 -0.04 -0.09 0.05 -0.04 2.40 2.27 1xtpA1 GLN 185 HG3 -0.21 0.29 0.16 -0.04 2.39 2.58 1xtpA1 GLN 185 HE21 -0.35 0.30 -0.27 -0.04 6.97 6.61 1xtpA1 GLN 185 HE22 -0.80 0.30 0.00 -0.04 7.69 7.15 1xtpA1 ALA 186 H -0.19 0.29 -0.48 -0.55 8.40 7.48 1xtpA1 ALA 186 HA -0.10 0.11 0.61 -0.75 4.34 4.21 1xtpA1 ALA 186 HB3 -0.09 -0.00 -0.01 -0.04 1.41 1.27 1xtpA1 LEU 187 H -0.08 0.41 -0.44 -0.55 8.37 7.71 1xtpA1 LEU 187 HA 0.01 0.07 0.70 -0.75 4.35 4.37 1xtpA1 LEU 187 HB2 -0.07 0.12 0.08 -0.04 1.64 1.72 1xtpA1 LEU 187 HB3 -0.06 0.06 0.02 -0.04 1.64 1.63 1xtpA1 LEU 187 HG -0.09 0.26 -0.04 -0.04 1.64 1.73 1xtpA1 LEU 187 HD13 -0.08 -0.00 -0.22 -0.04 0.93 0.58 1xtpA1 LEU 187 HD23 -0.02 -0.06 -0.34 -0.04 0.89 0.43 1xtpA1 THR 188 H -0.02 0.48 0.05 -0.55 8.28 8.25 1xtpA1 THR 188 HA -0.05 0.14 0.61 -0.75 4.39 4.34 1xtpA1 THR 188 HB -0.03 0.00 0.03 -0.04 4.32 4.28 1xtpA1 THR 188 HG23 -0.05 0.03 -0.49 -0.04 1.22 0.67 1xtpA1 PRO 189 HA -0.07 0.14 0.49 -0.51 4.44 4.50 1xtpA1 PRO 189 HB2 -0.04 0.00 0.03 -0.04 2.28 2.23 1xtpA1 PRO 189 HB3 -0.04 0.02 0.12 -0.04 2.02 2.08 1xtpA1 PRO 189 HG2 -0.03 0.00 0.08 -0.04 2.03 2.04 1xtpA1 PRO 189 HG3 -0.04 0.07 0.09 -0.04 2.03 2.10 1xtpA1 PRO 189 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 1xtpA1 PRO 189 HD3 -0.04 0.16 0.19 -0.04 3.65 3.92 1xtpA1 ASN 190 H -0.03 -0.01 -0.30 -0.55 8.53 7.63 1xtpA1 ASN 190 HA -0.06 0.30 0.86 -0.75 4.76 5.10 1xtpA1 ASN 190 HB2 0.01 -0.18 0.09 -0.04 2.88 2.77 1xtpA1 ASN 190 HB3 0.03 0.25 0.23 -0.04 2.79 3.25 1xtpA1 ASN 190 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 1xtpA1 ASN 190 HD22 -0.01 -0.08 -0.02 -0.04 7.74 7.59 1xtpA1 GLY 191 H -0.09 0.48 -0.38 -0.55 8.43 7.88 1xtpA1 GLY 191 HA2 0.09 0.25 0.92 -0.51 4.01 4.77 1xtpA1 GLY 191 HA3 -0.01 0.04 0.39 -0.51 4.01 3.92 1xtpA1 TYR 192 H 0.20 0.45 0.22 -0.55 8.29 8.61 1xtpA1 TYR 192 HA 0.01 0.29 0.80 -0.75 4.56 4.90 1xtpA1 TYR 192 HB2 0.07 -0.04 0.03 -0.04 3.06 3.07 1xtpA1 TYR 192 HB3 0.07 -0.02 -0.03 -0.04 2.98 2.97 1xtpA1 TYR 192 HD2 0.06 -0.04 -0.20 -0.04 7.15 6.94 1xtpA1 TYR 192 HE2 0.05 0.02 -0.22 -0.04 6.85 6.65 1xtpA1 ILE 193 H 0.07 0.58 0.26 -0.55 8.25 8.61 1xtpA1 ILE 193 HA -0.02 0.09 0.95 -0.75 4.18 4.45 1xtpA1 ILE 193 HB -0.04 -0.07 0.16 -0.04 1.89 1.89 1xtpA1 ILE 193 HG12 -0.29 -0.02 -0.05 -0.04 1.49 1.09 1xtpA1 ILE 193 HG13 -0.12 0.03 -0.11 -0.04 1.21 0.97 1xtpA1 ILE 193 HG23 -0.25 -0.00 -0.20 -0.04 0.93 0.43 1xtpA1 ILE 193 HD13 -0.24 -0.01 -0.10 -0.04 0.88 0.49 1xtpA1 PHE 194 H 0.16 0.43 0.14 -0.55 8.34 8.51 1xtpA1 PHE 194 HA 0.08 0.33 0.99 -0.75 4.62 5.27 1xtpA1 PHE 194 HB2 0.03 0.04 -0.01 -0.04 3.15 3.16 1xtpA1 PHE 194 HB3 -0.03 -0.13 0.08 -0.04 3.06 2.94 1xtpA1 PHE 194 HD2 0.05 -0.05 -0.10 -0.04 7.28 7.14 1xtpA1 PHE 194 HE2 -0.29 -0.04 -0.15 -0.04 7.38 6.86 1xtpA1 PHE 194 HZ -0.28 -0.05 -0.13 -0.04 7.32 6.82 1xtpA1 PHE 195 H -0.08 0.85 0.25 -0.55 8.34 8.80 1xtpA1 PHE 195 HA -0.22 0.12 0.96 -0.75 4.62 4.73 1xtpA1 PHE 195 HB2 0.08 -0.07 -0.03 -0.04 3.15 3.09 1xtpA1 PHE 195 HB3 0.05 0.10 0.19 -0.04 3.06 3.36 1xtpA1 PHE 195 HD2 0.04 0.16 0.06 -0.04 7.28 7.50 1xtpA1 PHE 195 HE2 -0.27 -0.15 -0.08 -0.04 7.38 6.84 1xtpA1 PHE 195 HZ -0.03 -0.06 -0.10 -0.04 7.32 7.09 1xtpA1 LYS 196 H -0.40 0.48 0.32 -0.55 8.42 8.26 1xtpA1 LYS 196 HA -0.81 0.51 1.00 -0.75 4.32 4.26 1xtpA1 LYS 196 HB2 -1.01 0.03 -0.20 -0.04 1.87 0.65 1xtpA1 LYS 196 HB3 -0.65 -0.16 0.08 -0.04 1.79 1.02 1xtpA1 LYS 196 HG2 -0.83 -0.10 -0.19 -0.04 1.46 0.30 1xtpA1 LYS 196 HG3 -0.69 0.10 -0.07 -0.04 1.46 0.76 1xtpA1 LYS 196 HD2 -0.21 0.04 -0.15 -0.04 1.69 1.33 1xtpA1 LYS 196 HD3 -0.40 -0.06 -0.11 -0.04 1.68 1.06 1xtpA1 LYS 196 HE2 -0.58 -0.05 -0.09 -0.04 2.99 2.22 1xtpA1 LYS 196 HE3 -0.40 0.03 -0.12 -0.04 2.99 2.46 1xtpA1 GLU 197 H -0.63 0.64 0.26 -0.55 8.60 8.33 1xtpA1 GLU 197 HA -0.28 -0.05 0.93 -0.75 4.29 4.14 1xtpA1 GLU 197 HB2 -0.78 -0.00 -0.36 -0.04 2.09 0.90 1xtpA1 GLU 197 HB3 -0.59 0.09 -0.11 -0.04 1.99 1.33 1xtpA1 GLU 197 HG2 0.26 -0.04 -0.03 -0.04 2.34 2.49 1xtpA1 GLU 197 HG3 0.15 0.27 0.09 -0.04 2.34 2.81 1xtpA1 ASN 198 H 0.24 0.04 0.19 -0.55 8.53 8.45 1xtpA1 ASN 198 HA 0.18 0.36 0.70 -0.75 4.76 5.25 1xtpA1 ASN 198 HB2 0.03 -0.09 0.12 -0.04 2.88 2.90 1xtpA1 ASN 198 HB3 -0.11 0.02 -0.01 -0.04 2.79 2.65 1xtpA1 ASN 198 HD21 0.16 0.04 0.01 -0.04 7.03 7.20 1xtpA1 ASN 198 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 1xtpA1 CYS 199 H 0.25 0.56 0.24 -0.55 8.50 9.00 1xtpA1 CYS 199 HA 0.29 0.25 0.85 -0.75 4.58 5.22 1xtpA1 CYS 199 HB2 0.19 0.02 -0.07 -0.04 2.97 3.06 1xtpA1 CYS 199 HB3 0.33 -0.00 0.05 -0.04 2.97 3.31 1xtpA1 SER 200 H 0.14 0.43 -0.07 -0.55 8.46 8.41 1xtpA1 SER 200 HA 0.44 0.10 0.27 -0.75 4.49 4.55 1xtpA1 SER 200 HB2 0.11 -0.18 -0.22 -0.04 3.95 3.63 1xtpA1 SER 200 HB3 0.15 0.06 0.13 -0.04 3.93 4.23 1xtpA1 ASP 203 HA 0.04 -0.17 0.15 -0.75 4.63 3.90 1xtpA1 ASP 203 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1xtpA1 ASP 203 HB3 0.00 0.00 0.17 -0.04 2.70 2.84 1xtpA1 ARG 204 H 0.03 0.22 0.19 -0.55 8.46 8.35 1xtpA1 ARG 204 HA -0.05 0.31 1.01 -0.75 4.34 4.86 1xtpA1 ARG 204 HB2 -0.05 -0.05 0.05 -0.04 1.90 1.81 1xtpA1 ARG 204 HB3 -0.20 0.00 0.03 -0.04 1.80 1.60 1xtpA1 ARG 204 HG2 -0.10 0.01 -0.16 -0.04 1.67 1.38 1xtpA1 ARG 204 HG3 -0.04 -0.04 -0.28 -0.04 1.67 1.27 1xtpA1 ARG 204 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1xtpA1 ARG 204 HD3 -0.06 -0.01 -0.06 -0.04 3.22 3.05 1xtpA1 PHE 205 H -0.32 0.39 0.31 -0.55 8.34 8.17 1xtpA1 PHE 205 HA 0.00 0.23 0.85 -0.75 4.62 4.95 1xtpA1 PHE 205 HB2 -0.05 0.07 0.06 -0.04 3.15 3.18 1xtpA1 PHE 205 HB3 0.05 -0.09 0.04 -0.04 3.06 3.03 1xtpA1 PHE 205 HD2 -0.09 0.00 -0.28 -0.04 7.28 6.87 1xtpA1 PHE 205 HE2 -0.18 0.05 -0.36 -0.04 7.38 6.85 1xtpA1 PHE 205 HZ -0.33 0.04 -0.28 -0.04 7.32 6.71 1xtpA1 LEU 206 H 0.20 0.51 0.25 -0.55 8.37 8.79 1xtpA1 LEU 206 HA 0.11 0.35 0.89 -0.75 4.35 4.94 1xtpA1 LEU 206 HB2 0.13 0.07 -0.11 -0.04 1.64 1.69 1xtpA1 LEU 206 HB3 0.11 -0.08 0.14 -0.04 1.64 1.78 1xtpA1 LEU 206 HG 0.11 -0.09 -0.36 -0.04 1.64 1.27 1xtpA1 LEU 206 HD13 0.08 0.03 -0.23 -0.04 0.93 0.77 1xtpA1 LEU 206 HD23 0.23 -0.00 -0.08 -0.04 0.89 0.99 1xtpA1 VAL 207 H 0.25 0.54 0.28 -0.55 8.24 8.76 1xtpA1 VAL 207 HA 0.15 0.25 0.94 -0.75 4.13 4.71 1xtpA1 VAL 207 HB 0.19 -0.13 0.14 -0.04 2.12 2.28 1xtpA1 VAL 207 HG13 0.24 0.01 -0.21 -0.04 0.97 0.96 1xtpA1 VAL 207 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 1xtpA1 ASP 208 H 0.06 0.75 0.33 -0.55 8.40 9.00 1xtpA1 ASP 208 HA 0.03 0.03 0.83 -0.75 4.63 4.77 1xtpA1 ASP 208 HB2 0.00 0.10 0.05 -0.04 2.71 2.83 1xtpA1 ASP 208 HB3 -0.04 -0.00 0.16 -0.04 2.70 2.77 1xtpA1 LYS 209 H 0.02 0.13 0.19 -0.55 8.42 8.21 1xtpA1 LYS 209 HA 0.02 0.18 0.46 -0.75 4.32 4.22 1xtpA1 LYS 209 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 1xtpA1 LYS 209 HB3 0.03 0.11 0.12 -0.04 1.79 2.01 1xtpA1 LYS 209 HG2 0.07 -0.09 0.07 -0.04 1.46 1.46 1xtpA1 LYS 209 HG3 0.05 -0.06 0.05 -0.04 1.46 1.47 1xtpA1 LYS 209 HD2 0.10 0.07 -0.12 -0.04 1.69 1.70 1xtpA1 LYS 209 HD3 0.13 -0.03 -0.05 -0.04 1.68 1.69 1xtpA1 LYS 209 HE2 0.08 -0.04 -0.01 -0.04 2.99 2.98 1xtpA1 LYS 209 HE3 0.06 0.05 0.02 -0.04 2.99 3.08 1xtpA1 GLU 210 H -0.06 -0.06 -0.31 -0.55 8.60 7.63 1xtpA1 GLU 210 HA -0.05 0.20 0.70 -0.75 4.29 4.38 1xtpA1 GLU 210 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.00 1xtpA1 GLU 210 HB3 -0.18 -0.01 0.06 -0.04 1.99 1.82 1xtpA1 GLU 210 HG2 -0.03 0.07 -0.05 -0.04 2.34 2.30 1xtpA1 GLU 210 HG3 -0.01 0.00 0.03 -0.04 2.34 2.33 1xtpA1 ASP 211 H -0.23 -0.03 -0.08 -0.55 8.40 7.52 1xtpA1 ASP 211 HA -0.50 0.30 0.78 -0.75 4.63 4.45 1xtpA1 ASP 211 HB2 -0.46 0.07 0.10 -0.04 2.71 2.39 1xtpA1 ASP 211 HB3 -1.12 -0.03 -0.04 -0.04 2.70 1.47 1xtpA1 SER 212 H -0.14 0.07 -0.27 -0.55 8.46 7.57 1xtpA1 SER 212 HA -0.27 -0.01 0.33 -0.75 4.49 3.79 1xtpA1 SER 212 HB2 -0.18 -0.04 -0.30 -0.04 3.95 3.39 1xtpA1 SER 212 HB3 -0.33 0.09 0.09 -0.04 3.93 3.73 1xtpA1 SER 213 H -0.15 0.28 0.22 -0.55 8.46 8.26 1xtpA1 SER 213 HA -0.19 0.32 0.72 -0.75 4.49 4.59 1xtpA1 SER 213 HB2 -0.39 -0.04 -0.20 -0.04 3.95 3.28 1xtpA1 SER 213 HB3 -0.28 0.14 -0.44 -0.04 3.93 3.30 1xtpA1 LEU 214 H 0.14 0.71 0.32 -0.55 8.37 9.01 1xtpA1 LEU 214 HA 0.08 0.14 0.86 -0.75 4.35 4.67 1xtpA1 LEU 214 HB2 0.07 -0.04 -0.14 -0.04 1.64 1.49 1xtpA1 LEU 214 HB3 0.21 -0.02 -0.22 -0.04 1.64 1.56 1xtpA1 LEU 214 HG -0.03 -0.03 -0.49 -0.04 1.64 1.05 1xtpA1 LEU 214 HD13 -0.44 -0.03 -0.15 -0.04 0.93 0.27 1xtpA1 LEU 214 HD23 0.33 0.03 0.00 -0.04 0.89 1.21 1xtpA1 THR 215 H 0.02 0.56 0.31 -0.55 8.28 8.62 1xtpA1 THR 215 HA -0.02 0.14 0.81 -0.75 4.39 4.58 1xtpA1 THR 215 HB -0.15 -0.05 0.13 -0.04 4.32 4.22 1xtpA1 THR 215 HG23 -0.49 0.03 -0.26 -0.04 1.22 0.46 1xtpA1 ARG 216 H -0.06 0.30 0.16 -0.55 8.46 8.31 1xtpA1 ARG 216 HA -0.08 0.14 0.82 -0.75 4.34 4.47 1xtpA1 ARG 216 HB2 -1.35 0.06 -0.05 -0.04 1.90 0.52 1xtpA1 ARG 216 HB3 -0.94 -0.07 0.00 -0.04 1.80 0.76 1xtpA1 ARG 216 HG2 -0.62 -0.01 -0.23 -0.04 1.67 0.77 1xtpA1 ARG 216 HG3 -0.27 0.06 -0.33 -0.04 1.67 1.09 1xtpA1 ARG 216 HD2 -0.58 0.03 -0.13 -0.04 3.22 2.50 1xtpA1 ARG 216 HD3 -1.51 -0.04 -0.17 -0.04 3.22 1.46 1xtpA1 SER 217 H -0.03 0.13 -0.00 -0.55 8.46 8.00 1xtpA1 SER 217 HA 0.07 0.18 0.65 -0.75 4.49 4.63 1xtpA1 SER 217 HB2 0.07 0.05 0.00 -0.04 3.95 4.03 1xtpA1 SER 217 HB3 0.06 0.16 -0.31 -0.04 3.93 3.80 1xtpA1 ASP 218 H 0.18 0.30 0.14 -0.55 8.40 8.47 1xtpA1 ASP 218 HA 0.43 0.11 0.43 -0.75 4.63 4.85 1xtpA1 ASP 218 HB2 0.25 0.07 0.11 -0.04 2.71 3.09 1xtpA1 ASP 218 HB3 0.17 -0.01 0.09 -0.04 2.70 2.91 1xtpA1 ILE 219 H 0.07 0.12 -0.17 -0.55 8.25 7.72 1xtpA1 ILE 219 HA 0.03 0.13 0.49 -0.75 4.18 4.08 1xtpA1 ILE 219 HB 0.02 -0.04 0.07 -0.04 1.89 1.90 1xtpA1 ILE 219 HG12 0.04 0.06 0.04 -0.04 1.49 1.59 1xtpA1 ILE 219 HG13 0.07 -0.07 0.02 -0.04 1.21 1.18 1xtpA1 ILE 219 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.80 1xtpA1 ILE 219 HD13 0.03 0.03 0.02 -0.04 0.88 0.91 1xtpA1 HIS 220 H 0.00 0.02 -0.33 -0.55 8.41 7.55 1xtpA1 HIS 220 HA -0.18 0.08 0.43 -0.75 4.63 4.20 1xtpA1 HIS 220 HB2 -0.16 -0.03 0.07 -0.04 3.26 3.10 1xtpA1 HIS 220 HB3 -0.42 0.12 0.10 -0.04 3.20 2.95 1xtpA1 HIS 220 HD2 -0.30 -0.02 -0.04 -0.04 6.97 6.56 1xtpA1 HIS 220 HE1 -0.34 0.01 -0.06 -0.04 7.75 7.31 1xtpA1 TYR 221 H -0.39 0.61 -0.09 -0.55 8.29 7.87 1xtpA1 TYR 221 HA -0.74 0.00 0.35 -0.75 4.56 3.42 1xtpA1 TYR 221 HB2 -0.30 0.11 0.08 -0.04 3.06 2.91 1xtpA1 TYR 221 HB3 -0.90 0.02 -0.07 -0.04 2.98 1.98 1xtpA1 TYR 221 HD2 -0.12 -0.05 -0.15 -0.04 7.15 6.79 1xtpA1 TYR 221 HE2 0.17 0.03 -0.11 -0.04 6.85 6.89 1xtpA1 LYS 222 H -0.17 0.43 -0.34 -0.55 8.42 7.79 1xtpA1 LYS 222 HA -0.19 0.03 0.38 -0.75 4.32 3.78 1xtpA1 LYS 222 HB2 0.01 0.07 0.16 -0.04 1.87 2.06 1xtpA1 LYS 222 HB3 0.06 -0.00 0.01 -0.04 1.79 1.82 1xtpA1 LYS 222 HG2 0.26 -0.02 0.00 -0.04 1.46 1.67 1xtpA1 LYS 222 HG3 0.10 -0.02 -0.00 -0.04 1.46 1.50 1xtpA1 LYS 222 HD2 0.15 0.00 -0.16 -0.04 1.69 1.65 1xtpA1 LYS 222 HD3 0.13 -0.01 -0.04 -0.04 1.68 1.72 1xtpA1 LYS 222 HE2 0.23 0.02 -0.04 -0.04 2.99 3.15 1xtpA1 LYS 222 HE3 0.39 -0.01 -0.05 -0.04 2.99 3.28 1xtpA1 ARG 223 H -0.12 0.53 -0.11 -0.55 8.46 8.20 1xtpA1 ARG 223 HA -0.04 0.06 0.56 -0.75 4.34 4.16 1xtpA1 ARG 223 HB2 -0.08 0.11 0.18 -0.04 1.90 2.08 1xtpA1 ARG 223 HB3 -0.09 0.08 0.17 -0.04 1.80 1.92 1xtpA1 ARG 223 HG2 -0.06 -0.06 -0.08 -0.04 1.67 1.42 1xtpA1 ARG 223 HG3 -0.05 0.03 0.08 -0.04 1.67 1.69 1xtpA1 ARG 223 HD2 -0.14 -0.07 0.01 -0.04 3.22 2.98 1xtpA1 ARG 223 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.05 1xtpA1 LEU 224 H -0.28 0.44 -0.24 -0.55 8.37 7.74 1xtpA1 LEU 224 HA -0.11 -0.02 0.34 -0.75 4.35 3.81 1xtpA1 LEU 224 HB2 -0.72 0.16 0.11 -0.04 1.64 1.14 1xtpA1 LEU 224 HB3 -0.33 -0.06 -0.02 -0.04 1.64 1.18 1xtpA1 LEU 224 HG -0.27 0.22 0.04 -0.04 1.64 1.60 1xtpA1 LEU 224 HD13 -1.14 -0.04 -0.09 -0.04 0.93 -0.37 1xtpA1 LEU 224 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.67 1xtpA1 PHE 225 H -0.39 0.60 -0.00 -0.55 8.34 7.99 1xtpA1 PHE 225 HA -0.02 -0.02 0.38 -0.75 4.62 4.21 1xtpA1 PHE 225 HB2 -0.01 0.05 0.09 -0.04 3.15 3.24 1xtpA1 PHE 225 HB3 0.01 0.12 -0.08 -0.04 3.06 3.07 1xtpA1 PHE 225 HD2 -0.11 -0.04 -0.10 -0.04 7.28 6.98 1xtpA1 PHE 225 HE2 -0.67 -0.04 -0.12 -0.04 7.38 6.51 1xtpA1 PHE 225 HZ -0.45 0.00 -0.11 -0.04 7.32 6.72 1xtpA1 ASN 226 H 0.09 0.59 -0.20 -0.55 8.53 8.46 1xtpA1 ASN 226 HA 0.08 0.06 0.47 -0.75 4.76 4.61 1xtpA1 ASN 226 HB2 0.06 0.03 0.16 -0.04 2.88 3.09 1xtpA1 ASN 226 HB3 0.02 0.10 0.21 -0.04 2.79 3.08 1xtpA1 ASN 226 HD21 0.03 -0.05 0.00 -0.04 7.03 6.98 1xtpA1 ASN 226 HD22 0.05 0.02 0.04 -0.04 7.74 7.81 1xtpA1 GLU 227 H 0.02 0.49 -0.10 -0.55 8.60 8.46 1xtpA1 GLU 227 HA 0.02 0.01 0.40 -0.75 4.29 3.97 1xtpA1 GLU 227 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 1xtpA1 GLU 227 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 1xtpA1 GLU 227 HG2 0.01 0.01 -0.03 -0.04 2.34 2.30 1xtpA1 GLU 227 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 1xtpA1 SER 228 H 0.09 0.45 -0.26 -0.55 8.46 8.20 1xtpA1 SER 228 HA 0.08 0.01 0.52 -0.75 4.49 4.34 1xtpA1 SER 228 HB2 0.17 0.12 0.18 -0.04 3.95 4.37 1xtpA1 SER 228 HB3 0.14 -0.07 -0.11 -0.04 3.93 3.85 1xtpA1 GLY 229 H 0.07 0.42 -0.35 -0.55 8.43 8.02 1xtpA1 GLY 229 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 1xtpA1 GLY 229 HA3 0.03 0.03 0.62 -0.51 4.01 4.17 1xtpA1 VAL 230 H 0.09 0.42 -0.00 -0.55 8.24 8.19 1xtpA1 VAL 230 HA 0.01 0.23 0.68 -0.75 4.13 4.30 1xtpA1 VAL 230 HB 0.11 0.00 -0.01 -0.04 2.12 2.17 1xtpA1 VAL 230 HG13 -0.07 -0.04 -0.21 -0.04 0.97 0.61 1xtpA1 VAL 230 HG23 0.04 0.02 -0.23 -0.04 0.95 0.73 1xtpA1 ARG 231 H -0.01 0.64 0.19 -0.55 8.46 8.72 1xtpA1 ARG 231 HA 0.03 0.15 0.91 -0.75 4.34 4.68 1xtpA1 ARG 231 HB2 0.03 -0.02 0.02 -0.04 1.90 1.90 1xtpA1 ARG 231 HB3 0.02 0.03 -0.09 -0.04 1.80 1.72 1xtpA1 ARG 231 HG2 0.00 0.02 0.06 -0.04 1.67 1.71 1xtpA1 ARG 231 HG3 0.03 0.02 -0.40 -0.04 1.67 1.27 1xtpA1 ARG 231 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.14 1xtpA1 ARG 231 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1xtpA1 VAL 232 H 0.05 0.13 0.12 -0.55 8.24 7.99 1xtpA1 VAL 232 HA 0.02 0.17 0.69 -0.75 4.13 4.25 1xtpA1 VAL 232 HB 0.12 -0.03 0.11 -0.04 2.12 2.28 1xtpA1 VAL 232 HG13 0.20 0.01 -0.23 -0.04 0.97 0.92 1xtpA1 VAL 232 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 1xtpA1 VAL 233 H 0.12 0.71 0.47 -0.55 8.24 8.99 1xtpA1 VAL 233 HA 0.08 0.09 0.72 -0.75 4.13 4.27 1xtpA1 VAL 233 HB 0.22 0.04 0.06 -0.04 2.12 2.39 1xtpA1 VAL 233 HG13 0.15 -0.01 -0.04 -0.04 0.97 1.03 1xtpA1 VAL 233 HG23 0.13 0.01 -0.06 -0.04 0.95 0.99 1xtpA1 LYS 234 H 0.13 0.36 0.34 -0.55 8.42 8.70 1xtpA1 LYS 234 HA 0.06 0.13 0.65 -0.75 4.32 4.41 1xtpA1 LYS 234 HB2 -0.09 0.09 -0.15 -0.04 1.87 1.68 1xtpA1 LYS 234 HB3 -0.10 -0.04 0.02 -0.04 1.79 1.63 1xtpA1 LYS 234 HG2 0.08 -0.04 -0.09 -0.04 1.46 1.36 1xtpA1 LYS 234 HG3 -0.02 -0.01 0.12 -0.04 1.46 1.51 1xtpA1 GLU 235 H 0.10 0.32 0.19 -0.55 8.60 8.67 1xtpA1 GLU 235 HA -0.02 0.15 0.54 -0.75 4.29 4.19 1xtpA1 GLU 235 HB2 -0.35 -0.02 0.09 -0.04 2.09 1.77 1xtpA1 GLU 235 HB3 0.11 0.08 -0.05 -0.04 1.99 2.08 1xtpA1 GLU 235 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1xtpA1 GLU 235 HG3 -0.07 -0.03 -0.18 -0.04 2.34 2.02 1xtpA1 ALA 236 H -0.44 0.31 0.20 -0.55 8.40 7.93 1xtpA1 ALA 236 HA -0.12 0.03 0.55 -0.75 4.34 4.04 1xtpA1 ALA 236 HB3 0.06 0.06 -0.07 -0.04 1.41 1.42 1xtpA1 PHE 237 H 0.06 0.11 0.13 -0.55 8.34 8.09 1xtpA1 PHE 237 HA -0.20 0.15 0.81 -0.75 4.62 4.62 1xtpA1 PHE 237 HB2 -0.03 -0.04 0.08 -0.04 3.15 3.11 1xtpA1 PHE 237 HB3 -0.05 0.09 -0.03 -0.04 3.06 3.03 1xtpA1 PHE 237 HD2 -0.05 0.00 -0.09 -0.04 7.28 7.11 1xtpA1 PHE 237 HE2 0.02 0.01 -0.07 -0.04 7.38 7.29 1xtpA1 PHE 237 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 1xtpA1 GLN 238 H -0.16 0.79 0.37 -0.55 8.47 8.93 1xtpA1 GLN 238 HA -0.08 0.01 0.57 -0.75 4.36 4.11 1xtpA1 GLN 238 HB2 -0.39 0.01 0.11 -0.04 2.15 1.84 1xtpA1 GLN 238 HB3 -0.45 -0.08 0.24 -0.04 2.02 1.69 1xtpA1 GLN 238 HG2 -0.45 -0.08 -0.09 -0.04 2.40 1.74 1xtpA1 GLN 238 HG3 0.14 0.10 -0.37 -0.04 2.39 2.22 1xtpA1 GLN 238 HE21 0.07 -0.10 0.02 -0.04 6.97 6.92 1xtpA1 GLN 238 HE22 0.16 0.59 -0.07 -0.04 7.69 8.33 1xtpA1 GLU 239 H 0.05 0.12 0.18 -0.55 8.60 8.41 1xtpA1 GLU 239 HA 0.12 0.08 0.59 -0.75 4.29 4.32 1xtpA1 GLU 239 HB2 0.08 -0.07 0.12 -0.04 2.09 2.17 1xtpA1 GLU 239 HB3 0.07 0.07 0.11 -0.04 1.99 2.20 1xtpA1 GLU 239 HG2 0.06 0.01 0.07 -0.04 2.34 2.45 1xtpA1 GLU 239 HG3 0.08 0.00 -0.20 -0.04 2.34 2.18 1xtpA1 GLU 240 H 0.11 0.11 0.13 -0.55 8.60 8.41 1xtpA1 GLU 240 HA 0.10 0.00 0.28 -0.75 4.29 3.92 1xtpA1 GLU 240 HB2 0.09 -0.06 -0.22 -0.04 2.09 1.86 1xtpA1 GLU 240 HB3 0.14 0.14 0.04 -0.04 1.99 2.28 1xtpA1 GLU 240 HG2 0.08 -0.01 0.11 -0.04 2.34 2.48 1xtpA1 GLU 240 HG3 0.06 -0.02 0.04 -0.04 2.34 2.38 1xtpA1 TRP 241 H 0.32 0.08 -0.28 -0.55 7.97 7.54 1xtpA1 TRP 241 HA 0.08 0.12 0.57 -0.75 4.62 4.63 1xtpA1 TRP 241 HB2 0.08 0.16 -0.09 -0.04 3.23 3.34 1xtpA1 TRP 241 HB3 0.07 -0.03 -0.00 -0.04 3.23 3.22 1xtpA1 TRP 241 HD1 0.12 0.02 -0.17 -0.04 7.22 7.15 1xtpA1 TRP 241 HE1 0.22 0.17 -0.08 -0.04 10.20 10.48 1xtpA1 TRP 241 HE3 0.11 0.06 -0.10 -0.04 7.59 7.62 1xtpA1 TRP 241 HZ2 0.39 -0.02 -0.04 -0.04 7.44 7.73 1xtpA1 TRP 241 HZ3 0.20 0.02 0.01 -0.04 7.13 7.32 1xtpA1 TRP 241 HH2 0.52 -0.04 -0.05 -0.04 7.19 7.58 1xtpA1 PRO 242 HA -0.13 0.00 0.44 -0.51 4.44 4.24 1xtpA1 PRO 242 HB2 -0.38 -0.03 0.00 -0.04 2.28 1.83 1xtpA1 PRO 242 HB3 -0.21 -0.00 0.07 -0.04 2.02 1.83 1xtpA1 PRO 242 HG2 -0.59 0.02 0.05 -0.04 2.03 1.47 1xtpA1 PRO 242 HG3 -0.29 0.06 0.06 -0.04 2.03 1.81 1xtpA1 PRO 242 HD2 -2.04 0.09 0.17 -0.04 3.68 1.87 1xtpA1 PRO 242 HD3 -0.47 0.25 0.24 -0.04 3.65 3.62 1xtpA1 THR 243 H -0.06 0.08 0.18 -0.55 8.28 7.93 1xtpA1 THR 243 HA 0.02 0.18 0.17 -0.75 4.39 4.00 1xtpA1 THR 243 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 1xtpA1 THR 243 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1xtpA1 ASP 244 H -0.07 -0.05 -0.20 -0.55 8.40 7.53 1xtpA1 ASP 244 HA -0.05 0.12 0.51 -0.75 4.63 4.45 1xtpA1 ASP 244 HB2 -0.05 0.02 0.05 -0.04 2.71 2.68 1xtpA1 ASP 244 HB3 -0.05 -0.04 0.04 -0.04 2.70 2.61 1xtpA1 LEU 245 H -0.07 0.28 -0.41 -0.55 8.37 7.62 1xtpA1 LEU 245 HA 0.03 0.07 0.70 -0.75 4.35 4.40 1xtpA1 LEU 245 HB2 -0.02 0.16 -0.07 -0.04 1.64 1.67 1xtpA1 LEU 245 HB3 0.27 -0.02 0.06 -0.04 1.64 1.90 1xtpA1 LEU 245 HG -0.21 -0.16 -0.12 -0.04 1.64 1.11 1xtpA1 LEU 245 HD13 -0.58 0.00 -0.02 -0.04 0.93 0.29 1xtpA1 LEU 245 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 1xtpA1 PHE 246 H 0.36 0.02 0.10 -0.55 8.34 8.26 1xtpA1 PHE 246 HA 0.16 0.10 0.55 -0.75 4.62 4.68 1xtpA1 PHE 246 HB2 0.24 -0.09 0.11 -0.04 3.15 3.37 1xtpA1 PHE 246 HB3 0.21 0.07 0.01 -0.04 3.06 3.31 1xtpA1 PHE 246 HD2 0.12 0.12 -0.01 -0.04 7.28 7.48 1xtpA1 PHE 246 HE2 0.07 -0.03 -0.04 -0.04 7.38 7.33 1xtpA1 PHE 246 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.27 1xtpA1 PRO 247 HA 0.33 0.07 0.53 -0.51 4.44 4.86 1xtpA1 PRO 247 HB2 0.31 -0.03 0.04 -0.04 2.28 2.56 1xtpA1 PRO 247 HB3 0.07 -0.00 0.08 -0.04 2.02 2.13 1xtpA1 PRO 247 HG2 0.09 0.00 0.11 -0.04 2.03 2.19 1xtpA1 PRO 247 HG3 0.07 0.07 0.11 -0.04 2.03 2.23 1xtpA1 PRO 247 HD2 0.32 0.21 0.34 -0.04 3.68 4.51 1xtpA1 PRO 247 HD3 0.14 0.21 0.26 -0.04 3.65 4.22 1xtpA1 LEU 248 H -0.13 0.19 0.17 -0.55 8.37 8.05 1xtpA1 LEU 248 HA -0.13 0.22 0.82 -0.75 4.35 4.51 1xtpA1 LEU 248 HB2 -0.84 0.07 -0.05 -0.04 1.64 0.78 1xtpA1 LEU 248 HB3 -1.05 -0.04 0.20 -0.04 1.64 0.71 1xtpA1 LEU 248 HG -0.66 0.01 -0.17 -0.04 1.64 0.78 1xtpA1 LEU 248 HD13 -0.35 0.02 -0.27 -0.04 0.93 0.29 1xtpA1 LEU 248 HD23 -1.14 -0.00 -0.06 -0.04 0.89 -0.35 1xtpA1 LYS 249 H -0.26 0.66 0.20 -0.55 8.42 8.46 1xtpA1 LYS 249 HA -0.53 0.25 0.94 -0.75 4.32 4.22 1xtpA1 LYS 249 HB2 -0.39 -0.05 -0.07 -0.04 1.87 1.32 1xtpA1 LYS 249 HB3 -0.60 0.04 0.04 -0.04 1.79 1.22 1xtpA1 LYS 249 HG2 -1.08 0.07 -0.01 -0.04 1.46 0.40 1xtpA1 LYS 249 HG3 -1.40 -0.05 -0.25 -0.04 1.46 -0.28 1xtpA1 LYS 249 HD2 -0.90 -0.04 -0.08 -0.04 1.69 0.63 1xtpA1 LYS 249 HD3 -0.46 -0.00 -0.06 -0.04 1.68 1.11 1xtpA1 LYS 249 HE2 -0.66 -0.01 -0.10 -0.04 2.99 2.17 1xtpA1 LYS 249 HE3 -0.73 -0.03 -0.13 -0.04 2.99 2.06 1xtpA1 TYR 251 HA -0.04 -0.04 0.46 -0.75 4.56 4.19 1xtpA1 TYR 251 HB2 0.06 -0.06 0.11 -0.04 3.06 3.12 1xtpA1 TYR 251 HB3 -0.03 0.02 -0.05 -0.04 2.98 2.87 1xtpA1 TYR 251 HD2 -0.11 0.10 -0.10 -0.04 7.15 7.00 1xtpA1 TYR 251 HE2 -0.19 -0.01 -0.10 -0.04 6.85 6.51 1xtpA1 ALA 252 H 0.33 0.53 0.29 -0.55 8.40 9.01 1xtpA1 ALA 252 HA 0.27 0.33 1.04 -0.75 4.34 5.22 1xtpA1 ALA 252 HB3 0.08 -0.03 0.10 -0.04 1.41 1.53 1xtpA1 LEU 253 H 0.18 0.55 0.33 -0.55 8.37 8.89 1xtpA1 LEU 253 HA 0.03 0.27 1.03 -0.75 4.35 4.93 1xtpA1 LEU 253 HB2 -0.04 -0.07 0.04 -0.04 1.64 1.53 1xtpA1 LEU 253 HB3 -0.13 0.02 -0.06 -0.04 1.64 1.43 1xtpA1 LEU 253 HG -0.03 0.03 -0.37 -0.04 1.64 1.23 1xtpA1 LEU 253 HD13 -0.20 -0.02 -0.11 -0.04 0.93 0.56 1xtpA1 LEU 253 HD23 -0.66 -0.00 -0.27 -0.04 0.89 -0.08 1xtpA1 LYS 254 H -0.00 0.52 0.24 -0.55 8.42 8.63 1xtpA1 LYS 254 HA -0.08 0.25 0.68 -0.75 4.32 4.41 1xtpA1 LYS 254 HB2 -0.05 -0.04 0.06 -0.04 1.87 1.80 1xtpA1 LYS 254 HB3 -0.11 0.02 0.11 -0.04 1.79 1.77 1xtpA1 LYS 254 HG2 -0.38 0.30 0.15 -0.04 1.46 1.49 1xtpA1 LYS 254 HG3 -0.30 -0.10 -0.25 -0.04 1.46 0.76 1xtpA1 LYS 254 HD2 -0.21 -0.10 -0.04 -0.04 1.69 1.30 1xtpA1 LYS 254 HD3 -0.22 -0.05 0.03 -0.04 1.68 1.40 1xtpA1 LYS 254 HE2 -1.91 0.03 -0.14 -0.04 2.99 0.93 1xtpA1 LYS 254 HE3 -0.51 -0.05 -0.06 -0.04 2.99 2.33