============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 14 1.000 8.105 29.692 -48.100 -99.200 -91.000 HIS 17 0.900 1.118 34.128 -49.156 -99.200 -91.000 PHE 23 1.000 9.141 42.141 -51.899 -99.200 -91.000 PHE 27 1.000 14.007 39.115 -53.724 -99.200 -91.000 HIS 46 0.900 3.088 36.232 -61.664 -99.200 -91.000 PHE 48 1.000 10.811 41.873 -56.574 -99.200 -91.000 TYR 51 0.840 4.562 42.620 -50.449 -99.200 -91.000 PHE 56 1.000 -6.132 47.522 -52.182 -99.200 -91.000 TYR 64 0.840 0.581 64.183 -62.147 -99.200 -91.000 HIS 73 0.900 -9.850 46.368 -58.710 -99.200 -91.000 PHE 81 1.000 0.235 48.463 -61.594 -99.200 -91.000 PHE 90 1.000 1.330 54.409 -61.444 -99.200 -91.000 PHE 92 1.000 5.539 50.163 -58.029 -99.200 -91.000 HIS 94 0.900 6.135 45.733 -59.518 -99.200 -91.000 TRP 114 1.040 -22.387 56.540 -61.553 -99.200 -91.000 TRP6 114 1.020 -23.984 58.276 -61.413 -99.200 -91.000 TYR 125 0.840 -14.574 56.477 -44.590 -99.200 -91.000 HIS 129 0.900 -13.775 58.356 -40.209 -99.200 -91.000 TYR 130 0.840 -9.072 54.472 -43.164 -99.200 -91.000 PHE 134 1.000 -0.996 58.085 -48.517 -99.200 -91.000 TYR 138 0.840 -8.089 51.630 -59.472 -99.200 -91.000 HIS 155 0.900 2.001 52.654 -45.131 -99.200 -91.000 PHE 157 1.000 4.826 49.590 -43.613 -99.200 -91.000 PHE 162 1.000 13.224 44.571 -32.892 -99.200 -91.000 TRP 163 1.040 5.582 48.606 -33.506 -99.200 -91.000 TRP6 163 1.020 4.104 50.063 -34.644 -99.200 -91.000 TRP 167 1.040 -8.389 49.777 -43.579 -99.200 -91.000 TRP6 167 1.020 -9.952 49.018 -41.980 -99.200 -91.000 TRP 171 1.040 -15.885 49.501 -49.035 -99.200 -91.000 TRP6 171 1.020 -17.977 48.903 -48.115 -99.200 -91.000 PHE 173 1.000 -19.805 51.337 -53.391 -99.200 -91.000 HIS 191 0.900 5.740 40.242 -38.141 -99.200 -91.000 TYR 192 0.840 6.077 43.005 -30.241 -99.200 -91.000 TYR 193 0.840 9.478 42.560 -36.925 -99.200 -91.000 HIS 203 0.900 -11.450 37.548 -44.526 -99.200 -91.000 PHE 222 1.000 -22.494 54.249 -54.213 -99.200 -91.000 TYR 233 0.840 -12.969 44.511 -39.967 -99.200 -91.000 TYR 241 0.840 -7.036 43.494 -30.419 -99.200 -91.000 PHE 249 1.000 -3.357 36.018 -21.519 -99.200 -91.000 TRP 265 1.040 8.329 24.080 -8.170 -99.200 -91.000 TRP6 265 1.020 7.543 22.837 -10.016 -99.200 -91.000 TYR 271 0.840 4.933 17.336 1.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iznA1 ARG 7 HA -0.01 -0.06 0.19 -0.75 4.34 3.71 1iznA1 ARG 7 HB2 -0.01 0.00 0.02 -0.04 1.90 1.88 1iznA1 ARG 7 HB3 -0.01 -0.06 -0.07 -0.04 1.80 1.63 1iznA1 ARG 7 HG2 -0.01 0.00 -0.00 -0.04 1.67 1.63 1iznA1 ARG 7 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 1iznA1 ARG 7 HD2 -0.01 0.02 -0.59 -0.04 3.22 2.60 1iznA1 ARG 7 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1iznA1 VAL 8 H -0.01 0.11 0.05 -0.55 8.24 7.85 1iznA1 VAL 8 HA -0.01 0.01 0.51 -0.75 4.13 3.88 1iznA1 VAL 8 HB -0.01 0.02 0.10 -0.04 2.12 2.19 1iznA1 VAL 8 HG13 -0.01 0.00 0.09 -0.04 0.97 1.01 1iznA1 VAL 8 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.84 1iznA1 SER 9 H -0.01 0.14 0.27 -0.55 8.46 8.31 1iznA1 SER 9 HA -0.01 0.16 0.41 -0.75 4.49 4.29 1iznA1 SER 9 HB2 -0.01 -0.10 0.19 -0.04 3.95 3.99 1iznA1 SER 9 HB3 -0.01 0.20 0.18 -0.04 3.93 4.26 1iznA1 ASP 10 H -0.01 0.20 0.19 -0.55 8.40 8.24 1iznA1 ASP 10 HA -0.01 0.17 0.46 -0.75 4.63 4.49 1iznA1 ASP 10 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.76 1iznA1 ASP 10 HB3 -0.01 0.02 0.06 -0.04 2.70 2.74 1iznA1 GLU 11 H -0.01 0.07 -0.16 -0.55 8.60 7.95 1iznA1 GLU 11 HA -0.01 0.13 0.43 -0.75 4.29 4.09 1iznA1 GLU 11 HB2 -0.01 0.07 0.02 -0.04 2.09 2.14 1iznA1 GLU 11 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1iznA1 GLU 11 HG2 -0.01 -0.12 0.04 -0.04 2.34 2.21 1iznA1 GLU 11 HG3 -0.01 0.06 -0.15 -0.04 2.34 2.19 1iznA1 GLU 12 H -0.02 0.09 -0.30 -0.55 8.60 7.83 1iznA1 GLU 12 HA -0.03 0.09 0.43 -0.75 4.29 4.03 1iznA1 GLU 12 HB2 -0.03 0.12 0.06 -0.04 2.09 2.20 1iznA1 GLU 12 HB3 -0.04 0.05 -0.02 -0.04 1.99 1.94 1iznA1 GLU 12 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 1iznA1 GLU 12 HG3 -0.02 -0.10 0.04 -0.04 2.34 2.22 1iznA1 LYS 13 H -0.03 0.41 -0.23 -0.55 8.42 8.01 1iznA1 LYS 13 HA -0.06 0.05 0.40 -0.75 4.32 3.95 1iznA1 LYS 13 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 1iznA1 LYS 13 HB3 -0.03 0.01 -0.00 -0.04 1.79 1.72 1iznA1 LYS 13 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 1iznA1 LYS 13 HG3 -0.02 0.19 -0.06 -0.04 1.46 1.53 1iznA1 LYS 13 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1iznA1 LYS 13 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 1iznA1 LYS 13 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1iznA1 LYS 13 HE3 -0.01 0.12 -0.01 -0.04 2.99 3.04 1iznA1 VAL 14 H -0.02 0.42 -0.34 -0.55 8.24 7.75 1iznA1 VAL 14 HA -0.02 0.03 0.39 -0.75 4.13 3.78 1iznA1 VAL 14 HB -0.00 0.10 0.15 -0.04 2.12 2.33 1iznA1 VAL 14 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1iznA1 VAL 14 HG23 0.01 0.05 0.02 -0.04 0.95 0.98 1iznA1 ARG 15 H -0.03 0.42 -0.20 -0.55 8.46 8.09 1iznA1 ARG 15 HA -0.02 0.03 0.40 -0.75 4.34 4.01 1iznA1 ARG 15 HB2 -0.05 0.09 0.15 -0.04 1.90 2.06 1iznA1 ARG 15 HB3 -0.04 -0.02 -0.01 -0.04 1.80 1.69 1iznA1 ARG 15 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 1iznA1 ARG 15 HG3 -0.01 0.15 0.05 -0.04 1.67 1.82 1iznA1 ARG 15 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1iznA1 ARG 15 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1iznA1 ILE 16 H -0.12 0.49 -0.22 -0.55 8.25 7.85 1iznA1 ILE 16 HA -0.34 0.03 0.40 -0.75 4.18 3.52 1iznA1 ILE 16 HB -0.20 0.10 0.16 -0.04 1.89 1.91 1iznA1 ILE 16 HG12 -0.20 -0.03 0.00 -0.04 1.49 1.22 1iznA1 ILE 16 HG13 -0.13 0.20 0.06 -0.04 1.21 1.29 1iznA1 ILE 16 HG23 -0.62 -0.01 -0.15 -0.04 0.93 0.11 1iznA1 ILE 16 HD13 -0.09 -0.03 -0.08 -0.04 0.88 0.65 1iznA1 ALA 17 H -0.14 0.67 -0.08 -0.55 8.40 8.29 1iznA1 ALA 17 HA -0.09 -0.01 0.34 -0.75 4.34 3.83 1iznA1 ALA 17 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1iznA1 ALA 18 H -0.05 0.52 -0.38 -0.55 8.40 7.95 1iznA1 ALA 18 HA 0.06 -0.04 0.32 -0.75 4.34 3.92 1iznA1 ALA 18 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1iznA1 LYS 19 H -0.12 0.51 -0.18 -0.55 8.42 8.09 1iznA1 LYS 19 HA 0.08 0.01 0.38 -0.75 4.32 4.03 1iznA1 LYS 19 HB2 -0.12 0.05 0.12 -0.04 1.87 1.88 1iznA1 LYS 19 HB3 -0.29 0.06 0.13 -0.04 1.79 1.65 1iznA1 LYS 19 HG2 -0.34 0.01 -0.16 -0.04 1.46 0.94 1iznA1 LYS 19 HG3 -0.10 -0.02 -0.00 -0.04 1.46 1.29 1iznA1 LYS 19 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.49 1iznA1 LYS 19 HD3 -0.16 -0.01 -0.04 -0.04 1.68 1.42 1iznA1 LYS 19 HE2 -0.20 0.02 -0.05 -0.04 2.99 2.71 1iznA1 LYS 19 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.86 1iznA1 PHE 20 H -0.16 0.52 -0.12 -0.55 8.34 8.03 1iznA1 PHE 20 HA -0.05 0.03 0.29 -0.75 4.62 4.13 1iznA1 PHE 20 HB2 -0.06 0.11 0.12 -0.04 3.15 3.28 1iznA1 PHE 20 HB3 -0.08 -0.04 -0.06 -0.04 3.06 2.85 1iznA1 PHE 20 HD2 -0.08 -0.02 -0.08 -0.04 7.28 7.06 1iznA1 PHE 20 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.19 1iznA1 PHE 20 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 1iznA1 ILE 21 H 0.10 0.51 -0.17 -0.55 8.25 8.14 1iznA1 ILE 21 HA -0.12 -0.02 0.29 -0.75 4.18 3.57 1iznA1 ILE 21 HB 0.07 0.11 0.09 -0.04 1.89 2.11 1iznA1 ILE 21 HG12 -0.06 -0.08 -0.05 -0.04 1.49 1.26 1iznA1 ILE 21 HG13 0.02 0.16 0.05 -0.04 1.21 1.40 1iznA1 ILE 21 HG23 -0.13 -0.02 -0.21 -0.04 0.93 0.53 1iznA1 ILE 21 HD13 0.15 -0.04 -0.09 -0.04 0.88 0.86 1iznA1 THR 22 H 0.14 0.59 -0.14 -0.55 8.28 8.32 1iznA1 THR 22 HA 0.27 0.02 0.49 -0.75 4.39 4.41 1iznA1 THR 22 HB 0.12 -0.06 0.07 -0.04 4.32 4.40 1iznA1 THR 22 HG23 0.10 0.05 0.07 -0.04 1.22 1.40 1iznA1 HIS 23 H 0.26 0.34 -0.66 -0.55 8.41 7.80 1iznA1 HIS 23 HA 0.11 0.16 0.80 -0.75 4.63 4.95 1iznA1 HIS 23 HB2 0.09 0.11 0.05 -0.04 3.26 3.48 1iznA1 HIS 23 HB3 0.05 -0.10 0.10 -0.04 3.20 3.20 1iznA1 HIS 23 HD2 0.03 -0.04 -0.04 -0.04 6.97 6.88 1iznA1 HIS 23 HE1 0.02 -0.08 -0.07 -0.04 7.75 7.57 1iznA1 ALA 24 H 0.09 0.24 -0.34 -0.55 8.40 7.85 1iznA1 ALA 24 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1iznA1 ALA 24 HB3 -0.17 -0.03 -0.04 -0.04 1.41 1.14 1iznA1 PRO 25 HA 0.05 0.18 0.46 -0.51 4.44 4.63 1iznA1 PRO 25 HB2 0.01 0.05 -0.08 -0.04 2.28 2.22 1iznA1 PRO 25 HB3 -0.16 0.04 0.01 -0.04 2.02 1.87 1iznA1 PRO 25 HG2 -0.06 -0.06 -0.08 -0.04 2.03 1.78 1iznA1 PRO 25 HG3 -0.33 0.03 -0.02 -0.04 2.03 1.66 1iznA1 PRO 25 HD2 -0.09 -0.00 0.13 -0.04 3.68 3.68 1iznA1 PRO 25 HD3 -0.12 0.21 0.11 -0.04 3.65 3.81 1iznA1 PRO 26 HA 0.10 -0.01 0.35 -0.51 4.44 4.36 1iznA1 PRO 26 HB2 0.28 0.02 -0.15 -0.04 2.28 2.39 1iznA1 PRO 26 HB3 0.18 0.10 0.00 -0.04 2.02 2.27 1iznA1 PRO 26 HG2 0.18 -0.03 -0.16 -0.04 2.03 1.98 1iznA1 PRO 26 HG3 0.20 0.10 -0.09 -0.04 2.03 2.21 1iznA1 PRO 26 HD2 0.09 0.07 0.08 -0.04 3.68 3.88 1iznA1 PRO 26 HD3 0.08 0.20 0.07 -0.04 3.65 3.97 1iznA1 GLY 27 H -0.13 0.15 0.13 -0.55 8.43 8.03 1iznA1 GLY 27 HA2 -0.44 0.00 0.34 -0.51 4.01 3.41 1iznA1 GLY 27 HA3 -1.37 0.09 0.43 -0.51 4.01 2.65 1iznA1 GLU 28 H -0.03 0.44 -0.27 -0.55 8.60 8.19 1iznA1 GLU 28 HA -0.05 0.12 0.82 -0.75 4.29 4.42 1iznA1 GLU 28 HB2 -0.07 0.19 -0.09 -0.04 2.09 2.09 1iznA1 GLU 28 HB3 -0.11 -0.12 0.11 -0.04 1.99 1.82 1iznA1 GLU 28 HG2 -0.08 -0.03 -0.16 -0.04 2.34 2.03 1iznA1 GLU 28 HG3 -0.07 0.12 -0.61 -0.04 2.34 1.74 1iznA1 PHE 29 H 0.11 0.11 -0.05 -0.55 8.34 7.96 1iznA1 PHE 29 HA -0.31 0.17 0.36 -0.75 4.62 4.08 1iznA1 PHE 29 HB2 -0.37 0.07 0.06 -0.04 3.15 2.88 1iznA1 PHE 29 HB3 -0.14 -0.06 0.07 -0.04 3.06 2.89 1iznA1 PHE 29 HD2 -0.99 0.03 -0.11 -0.04 7.28 6.17 1iznA1 PHE 29 HE2 -0.80 0.02 -0.14 -0.04 7.38 6.43 1iznA1 PHE 29 HZ -1.74 -0.06 -0.12 -0.04 7.32 5.35 1iznA1 ASN 30 H 0.11 0.13 -0.16 -0.55 8.53 8.07 1iznA1 ASN 30 HA -0.02 0.06 0.35 -0.75 4.76 4.40 1iznA1 ASN 30 HB2 0.05 0.01 0.01 -0.04 2.88 2.91 1iznA1 ASN 30 HB3 0.08 0.02 -0.02 -0.04 2.79 2.82 1iznA1 ASN 30 HD21 0.12 0.09 -0.02 -0.04 7.03 7.19 1iznA1 ASN 30 HD22 0.11 -0.02 -0.02 -0.04 7.74 7.77 1iznA1 GLU 31 H -0.05 0.14 -0.26 -0.55 8.60 7.89 1iznA1 GLU 31 HA -0.03 0.03 0.40 -0.75 4.29 3.93 1iznA1 GLU 31 HB2 -0.09 0.13 0.11 -0.04 2.09 2.21 1iznA1 GLU 31 HB3 -0.07 0.03 -0.01 -0.04 1.99 1.90 1iznA1 GLU 31 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1iznA1 GLU 31 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 1iznA1 VAL 32 H -0.16 0.50 -0.12 -0.55 8.24 7.90 1iznA1 VAL 32 HA -0.15 0.01 0.39 -0.75 4.13 3.63 1iznA1 VAL 32 HB -0.30 0.14 0.16 -0.04 2.12 2.08 1iznA1 VAL 32 HG13 -0.15 0.02 -0.21 -0.04 0.97 0.58 1iznA1 VAL 32 HG23 -0.14 0.01 0.04 -0.04 0.95 0.82 1iznA1 PHE 33 H -0.29 0.62 -0.11 -0.55 8.34 8.02 1iznA1 PHE 33 HA -0.32 0.00 0.38 -0.75 4.62 3.93 1iznA1 PHE 33 HB2 -1.01 0.08 0.05 -0.04 3.15 2.23 1iznA1 PHE 33 HB3 -0.33 0.06 0.12 -0.04 3.06 2.87 1iznA1 PHE 33 HD2 -0.18 0.04 -0.09 -0.04 7.28 7.00 1iznA1 PHE 33 HE2 0.16 -0.01 -0.07 -0.04 7.38 7.43 1iznA1 PHE 33 HZ 0.23 -0.04 -0.08 -0.04 7.32 7.40 1iznA1 ASN 34 H -0.02 0.77 -0.04 -0.55 8.53 8.69 1iznA1 ASN 34 HA -0.14 -0.04 0.45 -0.75 4.76 4.27 1iznA1 ASN 34 HB2 -0.02 0.15 0.17 -0.04 2.88 3.13 1iznA1 ASN 34 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.67 1iznA1 ASN 34 HD21 0.10 -0.08 -0.04 -0.04 7.03 6.97 1iznA1 ASN 34 HD22 0.05 0.11 -0.15 -0.04 7.74 7.71 1iznA1 ASP 35 H -0.12 0.58 -0.23 -0.55 8.40 8.09 1iznA1 ASP 35 HA -0.08 -0.00 0.39 -0.75 4.63 4.18 1iznA1 ASP 35 HB2 -0.12 0.17 0.21 -0.04 2.71 2.92 1iznA1 ASP 35 HB3 -0.11 -0.05 -0.03 -0.04 2.70 2.48 1iznA1 VAL 36 H -0.16 0.68 -0.03 -0.55 8.24 8.18 1iznA1 VAL 36 HA -0.04 -0.00 0.38 -0.75 4.13 3.71 1iznA1 VAL 36 HB -0.21 0.08 0.14 -0.04 2.12 2.09 1iznA1 VAL 36 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1iznA1 VAL 36 HG23 0.03 0.07 0.02 -0.04 0.95 1.04 1iznA1 ARG 37 H -0.36 0.68 -0.20 -0.55 8.46 8.03 1iznA1 ARG 37 HA -0.22 -0.07 0.36 -0.75 4.34 3.65 1iznA1 ARG 37 HB2 -0.65 0.03 0.08 -0.04 1.90 1.32 1iznA1 ARG 37 HB3 -0.27 0.15 0.16 -0.04 1.80 1.80 1iznA1 ARG 37 HG2 -0.10 0.01 -0.26 -0.04 1.67 1.27 1iznA1 ARG 37 HG3 -0.13 -0.12 -0.02 -0.04 1.67 1.35 1iznA1 ARG 37 HD2 -0.07 -0.01 -0.04 -0.04 3.22 3.06 1iznA1 ARG 37 HD3 -0.06 0.05 -0.03 -0.04 3.22 3.14 1iznA1 LEU 38 H -0.12 0.61 -0.13 -0.55 8.37 8.19 1iznA1 LEU 38 HA -0.05 -0.02 0.49 -0.75 4.35 4.01 1iznA1 LEU 38 HB2 -0.06 0.17 0.15 -0.04 1.64 1.86 1iznA1 LEU 38 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.55 1iznA1 LEU 38 HG -0.03 -0.03 0.01 -0.04 1.64 1.55 1iznA1 LEU 38 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1iznA1 LEU 38 HD23 -0.06 0.04 0.03 -0.04 0.89 0.86 1iznA1 LEU 39 H -0.07 0.40 -0.26 -0.55 8.37 7.90 1iznA1 LEU 39 HA -0.02 0.05 0.51 -0.75 4.35 4.13 1iznA1 LEU 39 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 1iznA1 LEU 39 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 1iznA1 LEU 39 HG -0.05 0.11 -0.02 -0.04 1.64 1.65 1iznA1 LEU 39 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.64 1iznA1 LEU 39 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1iznA1 LEU 40 H -0.05 0.82 0.08 -0.55 8.37 8.68 1iznA1 LEU 40 HA -0.02 0.01 0.38 -0.75 4.35 3.97 1iznA1 LEU 40 HB2 -0.04 0.02 0.08 -0.04 1.64 1.66 1iznA1 LEU 40 HB3 -0.06 0.02 0.09 -0.04 1.64 1.65 1iznA1 LEU 40 HG -0.02 -0.08 -0.19 -0.04 1.64 1.31 1iznA1 LEU 40 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1iznA1 LEU 40 HD23 -0.02 -0.04 -0.12 -0.04 0.89 0.67 1iznA1 ASN 41 H -0.04 0.42 -0.37 -0.55 8.53 8.00 1iznA1 ASN 41 HA -0.03 0.00 0.27 -0.75 4.76 4.25 1iznA1 ASN 41 HB2 -0.02 0.24 -0.15 -0.04 2.88 2.90 1iznA1 ASN 41 HB3 -0.02 0.12 -0.08 -0.04 2.79 2.77 1iznA1 ASN 41 HD21 -0.01 -0.07 0.06 -0.04 7.03 6.97 1iznA1 ASN 41 HD22 -0.01 0.04 0.07 -0.04 7.74 7.80 1iznA1 ASN 42 H -0.03 0.14 -0.36 -0.55 8.53 7.74 1iznA1 ASN 42 HA -0.01 0.08 0.54 -0.75 4.76 4.63 1iznA1 ASN 42 HB2 -0.01 0.34 -0.19 -0.04 2.88 2.97 1iznA1 ASN 42 HB3 -0.01 -0.06 0.05 -0.04 2.79 2.74 1iznA1 ASN 42 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 1iznA1 ASN 42 HD22 -0.01 0.14 0.04 -0.04 7.74 7.87 1iznA1 ASP 43 H -0.00 0.26 0.07 -0.55 8.40 8.18 1iznA1 ASP 43 HA 0.01 0.09 0.44 -0.75 4.63 4.41 1iznA1 ASP 43 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1iznA1 ASP 43 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 1iznA1 ASN 44 H 0.01 0.10 -0.22 -0.55 8.53 7.88 1iznA1 ASN 44 HA 0.02 0.11 0.43 -0.75 4.76 4.57 1iznA1 ASN 44 HB2 0.01 -0.02 0.06 -0.04 2.88 2.89 1iznA1 ASN 44 HB3 0.01 0.06 -0.01 -0.04 2.79 2.81 1iznA1 ASN 44 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 1iznA1 ASN 44 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1iznA1 LEU 45 H 0.01 0.15 -0.22 -0.55 8.37 7.76 1iznA1 LEU 45 HA 0.01 0.07 0.42 -0.75 4.35 4.10 1iznA1 LEU 45 HB2 0.00 0.16 0.09 -0.04 1.64 1.85 1iznA1 LEU 45 HB3 0.00 0.01 -0.03 -0.04 1.64 1.59 1iznA1 LEU 45 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 1iznA1 LEU 45 HD13 -0.01 0.03 0.03 -0.04 0.93 0.94 1iznA1 LEU 45 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1iznA1 LEU 46 H 0.02 0.38 -0.17 -0.55 8.37 8.06 1iznA1 LEU 46 HA 0.05 0.06 0.36 -0.75 4.35 4.06 1iznA1 LEU 46 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 1iznA1 LEU 46 HB3 0.05 0.07 0.11 -0.04 1.64 1.83 1iznA1 LEU 46 HG 0.22 -0.04 -0.16 -0.04 1.64 1.62 1iznA1 LEU 46 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 1iznA1 LEU 46 HD23 -0.20 0.00 -0.04 -0.04 0.89 0.62 1iznA1 ARG 47 H 0.06 0.50 -0.26 -0.55 8.46 8.21 1iznA1 ARG 47 HA 0.11 -0.03 0.51 -0.75 4.34 4.18 1iznA1 ARG 47 HB2 0.04 0.15 0.10 -0.04 1.90 2.14 1iznA1 ARG 47 HB3 0.03 -0.04 0.08 -0.04 1.80 1.83 1iznA1 ARG 47 HG2 0.07 -0.07 0.02 -0.04 1.67 1.66 1iznA1 ARG 47 HG3 0.07 0.19 0.08 -0.04 1.67 1.96 1iznA1 ARG 47 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1iznA1 ARG 47 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 1iznA1 GLU 48 H 0.05 0.35 -0.48 -0.55 8.60 7.98 1iznA1 GLU 48 HA 0.03 0.03 0.40 -0.75 4.29 3.99 1iznA1 GLU 48 HB2 0.03 0.41 0.21 -0.04 2.09 2.71 1iznA1 GLU 48 HB3 0.03 -0.05 -0.04 -0.04 1.99 1.89 1iznA1 GLU 48 HG2 0.02 0.09 0.07 -0.04 2.34 2.48 1iznA1 GLU 48 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 1iznA1 GLY 49 H 0.09 0.29 -0.20 -0.55 8.43 8.07 1iznA1 GLY 49 HA2 0.12 0.19 0.86 -0.51 4.01 4.67 1iznA1 GLY 49 HA3 0.12 0.05 0.25 -0.51 4.01 3.93 1iznA1 ALA 50 H 0.15 0.25 -0.20 -0.55 8.40 8.05 1iznA1 ALA 50 HA 0.45 0.08 0.37 -0.75 4.34 4.49 1iznA1 ALA 50 HB3 0.20 0.04 0.10 -0.04 1.41 1.72 1iznA1 ALA 51 H 0.01 0.23 -0.03 -0.55 8.40 8.06 1iznA1 ALA 51 HA -0.19 0.01 0.32 -0.75 4.34 3.72 1iznA1 ALA 51 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 1iznA1 HIS 52 H 0.18 0.11 -0.47 -0.55 8.41 7.68 1iznA1 HIS 52 HA 0.02 0.02 0.37 -0.75 4.63 4.28 1iznA1 HIS 52 HB2 0.03 -0.02 0.05 -0.04 3.26 3.29 1iznA1 HIS 52 HB3 0.07 0.15 0.04 -0.04 3.20 3.41 1iznA1 HIS 52 HD2 0.03 -0.03 0.04 -0.04 6.97 6.96 1iznA1 HIS 52 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 1iznA1 ALA 53 H 0.24 0.61 -0.06 -0.55 8.40 8.64 1iznA1 ALA 53 HA 0.05 0.01 0.44 -0.75 4.34 4.09 1iznA1 ALA 53 HB3 0.22 -0.00 0.10 -0.04 1.41 1.69 1iznA1 PHE 54 H 0.65 0.60 -0.01 -0.55 8.34 9.02 1iznA1 PHE 54 HA 0.03 0.03 0.31 -0.75 4.62 4.23 1iznA1 PHE 54 HB2 -0.09 0.03 0.04 -0.04 3.15 3.10 1iznA1 PHE 54 HB3 0.08 0.02 -0.10 -0.04 3.06 3.03 1iznA1 PHE 54 HD2 -0.03 0.38 -0.17 -0.04 7.28 7.42 1iznA1 PHE 54 HE2 -0.07 -0.02 -0.08 -0.04 7.38 7.18 1iznA1 PHE 54 HZ -0.97 -0.02 -0.08 -0.04 7.32 6.21 1iznA1 ALA 55 H 0.00 0.57 -0.21 -0.55 8.40 8.22 1iznA1 ALA 55 HA 0.41 -0.00 0.31 -0.75 4.34 4.30 1iznA1 ALA 55 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 1iznA1 GLN 56 H 0.05 0.59 -0.10 -0.55 8.47 8.47 1iznA1 GLN 56 HA 0.05 -0.06 0.37 -0.75 4.36 3.97 1iznA1 GLN 56 HB2 -0.16 0.03 0.15 -0.04 2.15 2.12 1iznA1 GLN 56 HB3 -0.01 0.12 0.17 -0.04 2.02 2.26 1iznA1 GLN 56 HG2 -0.07 -0.02 -0.02 -0.04 2.40 2.25 1iznA1 GLN 56 HG3 -0.01 0.05 -0.13 -0.04 2.39 2.26 1iznA1 GLN 56 HE21 -0.02 -0.05 -0.00 -0.04 6.97 6.85 1iznA1 GLN 56 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 1iznA1 TYR 57 H 0.21 0.61 -0.18 -0.55 8.29 8.38 1iznA1 TYR 57 HA 0.01 0.09 0.36 -0.75 4.56 4.27 1iznA1 TYR 57 HB2 0.12 0.04 0.08 -0.04 3.06 3.27 1iznA1 TYR 57 HB3 -0.05 0.04 0.17 -0.04 2.98 3.10 1iznA1 TYR 57 HD2 -0.10 0.10 -0.05 -0.04 7.15 7.06 1iznA1 TYR 57 HE2 0.03 0.14 -0.13 -0.04 6.85 6.84 1iznA1 ASN 58 H 0.23 0.56 0.00 -0.55 8.53 8.78 1iznA1 ASN 58 HA -0.11 -0.03 0.30 -0.75 4.76 4.17 1iznA1 ASN 58 HB2 0.23 0.06 0.04 -0.04 2.88 3.17 1iznA1 ASN 58 HB3 -0.08 -0.06 -0.01 -0.04 2.79 2.60 1iznA1 ASN 58 HD21 0.31 -0.02 -0.04 -0.04 7.03 7.24 1iznA1 ASN 58 HD22 0.86 -0.05 -0.18 -0.04 7.74 8.32 1iznA1 MET 59 H 0.08 0.53 -0.46 -0.55 8.47 8.07 1iznA1 MET 59 HA 0.00 0.16 0.30 -0.75 4.52 4.23 1iznA1 MET 59 HB2 0.09 0.20 0.11 -0.04 2.15 2.51 1iznA1 MET 59 HB3 0.07 -0.17 -0.12 -0.04 2.03 1.77 1iznA1 MET 59 HG2 0.15 -0.13 -0.52 -0.04 2.63 2.09 1iznA1 MET 59 HG3 0.16 0.04 -0.20 -0.04 2.56 2.52 1iznA1 MET 59 HE3 0.10 -0.03 -0.08 -0.04 2.10 2.04 1iznA1 ASP 60 H -0.05 0.75 0.14 -0.55 8.40 8.69 1iznA1 ASP 60 HA -0.12 -0.04 0.54 -0.75 4.63 4.26 1iznA1 ASP 60 HB2 -0.17 -0.06 0.11 -0.04 2.71 2.55 1iznA1 ASP 60 HB3 -0.09 -0.10 0.11 -0.04 2.70 2.58 1iznA1 GLN 61 H -0.19 0.41 -0.49 -0.55 8.47 7.66 1iznA1 GLN 61 HA -0.24 0.10 0.61 -0.75 4.36 4.09 1iznA1 GLN 61 HB2 -0.41 0.06 -0.06 -0.04 2.15 1.71 1iznA1 GLN 61 HB3 -0.23 -0.11 -0.01 -0.04 2.02 1.63 1iznA1 GLN 61 HG2 -0.75 0.12 -0.10 -0.04 2.40 1.62 1iznA1 GLN 61 HG3 -1.24 -0.13 -0.14 -0.04 2.39 0.83 1iznA1 GLN 61 HE21 -0.11 -0.05 -0.10 -0.04 6.97 6.67 1iznA1 GLN 61 HE22 -0.23 0.05 -0.14 -0.04 7.69 7.33 1iznA1 PHE 62 H 0.16 0.37 -0.37 -0.55 8.34 7.95 1iznA1 PHE 62 HA -0.05 0.16 0.24 -0.75 4.62 4.22 1iznA1 PHE 62 HB2 0.02 0.15 -0.22 -0.04 3.15 3.05 1iznA1 PHE 62 HB3 0.04 -0.12 0.06 -0.04 3.06 2.99 1iznA1 PHE 62 HD2 0.03 0.24 0.01 -0.04 7.28 7.52 1iznA1 PHE 62 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.34 1iznA1 PHE 62 HZ 0.08 -0.09 -0.04 -0.04 7.32 7.22 1iznA1 THR 63 H -0.04 0.61 0.01 -0.55 8.28 8.30 1iznA1 THR 63 HA -0.04 0.13 0.31 -0.75 4.39 4.03 1iznA1 THR 63 HB -0.23 -0.09 0.11 -0.04 4.32 4.07 1iznA1 THR 63 HG23 -0.05 -0.01 -0.21 -0.04 1.22 0.90 1iznA1 PRO 64 HA -0.16 0.13 0.43 -0.51 4.44 4.33 1iznA1 PRO 64 HB2 -0.20 -0.05 -0.03 -0.04 2.28 1.97 1iznA1 PRO 64 HB3 0.03 0.01 -0.03 -0.04 2.02 1.99 1iznA1 PRO 64 HG2 0.10 -0.05 0.10 -0.04 2.03 2.14 1iznA1 PRO 64 HG3 0.30 0.05 0.04 -0.04 2.03 2.38 1iznA1 PRO 64 HD2 -0.07 -0.02 0.20 -0.04 3.68 3.75 1iznA1 PRO 64 HD3 0.06 0.58 0.34 -0.04 3.65 4.59 1iznA1 VAL 65 H -0.28 0.70 0.38 -0.55 8.24 8.48 1iznA1 VAL 65 HA -0.15 0.23 0.94 -0.75 4.13 4.39 1iznA1 VAL 65 HB -0.37 0.11 -0.15 -0.04 2.12 1.66 1iznA1 VAL 65 HG13 -0.54 0.01 -0.14 -0.04 0.97 0.25 1iznA1 VAL 65 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.82 1iznA1 LYS 66 H -0.12 0.26 0.06 -0.55 8.42 8.07 1iznA1 LYS 66 HA -0.18 0.07 0.82 -0.75 4.32 4.27 1iznA1 LYS 66 HB2 -0.13 0.06 -0.09 -0.04 1.87 1.67 1iznA1 LYS 66 HB3 -0.07 0.02 0.10 -0.04 1.79 1.80 1iznA1 LYS 66 HG2 -0.08 -0.15 -0.07 -0.04 1.46 1.12 1iznA1 LYS 66 HG3 -0.06 0.05 -0.07 -0.04 1.46 1.34 1iznA1 LYS 66 HD2 -0.02 0.02 -0.17 -0.04 1.69 1.47 1iznA1 LYS 66 HD3 -0.03 0.13 -0.68 -0.04 1.68 1.05 1iznA1 LYS 66 HE2 0.01 0.11 -0.20 -0.04 2.99 2.87 1iznA1 LYS 66 HE3 0.01 -0.35 -0.01 -0.04 2.99 2.61 1iznA1 ILE 67 H -0.20 0.13 0.02 -0.55 8.25 7.64 1iznA1 ILE 67 HA -0.12 0.31 0.48 -0.75 4.18 4.10 1iznA1 ILE 67 HB -0.32 0.09 0.05 -0.04 1.89 1.67 1iznA1 ILE 67 HG12 -0.07 0.02 -0.05 -0.04 1.49 1.35 1iznA1 ILE 67 HG13 0.05 -0.09 -0.02 -0.04 1.21 1.11 1iznA1 ILE 67 HG23 -0.07 -0.08 0.00 -0.04 0.93 0.74 1iznA1 ILE 67 HD13 0.04 0.11 0.05 -0.04 0.88 1.04 1iznA1 GLU 68 H 0.02 0.25 0.26 -0.55 8.60 8.58 1iznA1 GLU 68 HA 0.03 0.08 0.35 -0.75 4.29 3.98 1iznA1 GLU 68 HB2 0.05 -0.08 0.23 -0.04 2.09 2.25 1iznA1 GLU 68 HB3 0.09 -0.03 0.10 -0.04 1.99 2.11 1iznA1 GLU 68 HG2 0.03 0.04 0.10 -0.04 2.34 2.47 1iznA1 GLU 68 HG3 0.04 -0.03 0.06 -0.04 2.34 2.37 1iznA1 GLY 69 H 0.15 -0.09 -0.31 -0.55 8.43 7.64 1iznA1 GLY 69 HA2 0.03 0.09 0.45 -0.51 4.01 4.06 1iznA1 GLY 69 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 1iznA1 TYR 70 H 0.19 0.23 0.14 -0.55 8.29 8.30 1iznA1 TYR 70 HA -0.01 0.33 0.91 -0.75 4.56 5.04 1iznA1 TYR 70 HB2 -0.04 -0.07 0.13 -0.04 3.06 3.04 1iznA1 TYR 70 HB3 -0.02 0.06 0.09 -0.04 2.98 3.06 1iznA1 TYR 70 HD2 0.00 -0.08 -0.06 -0.04 7.15 6.98 1iznA1 TYR 70 HE2 0.02 0.06 -0.04 -0.04 6.85 6.85 1iznA1 ASP 71 H 0.04 0.18 -0.04 -0.55 8.40 8.03 1iznA1 ASP 71 HA 0.01 0.04 0.27 -0.75 4.63 4.19 1iznA1 ASP 71 HB2 0.01 -0.02 -0.08 -0.04 2.71 2.58 1iznA1 ASP 71 HB3 0.02 0.38 0.05 -0.04 2.70 3.11 1iznA1 ASP 72 H 0.05 -0.20 -0.48 -0.55 8.40 7.22 1iznA1 ASP 72 HA 0.00 0.18 0.11 -0.75 4.63 4.17 1iznA1 ASP 72 HB2 -0.12 0.02 0.14 -0.04 2.71 2.71 1iznA1 ASP 72 HB3 0.09 0.01 0.05 -0.04 2.70 2.81 1iznA1 GLN 73 H -0.15 0.18 -0.16 -0.55 8.47 7.80 1iznA1 GLN 73 HA -0.38 0.14 0.23 -0.75 4.36 3.60 1iznA1 GLN 73 HB2 -0.42 0.01 0.17 -0.04 2.15 1.86 1iznA1 GLN 73 HB3 -1.54 0.03 0.01 -0.04 2.02 0.48 1iznA1 GLN 73 HG2 -0.25 -0.06 0.00 -0.04 2.40 2.05 1iznA1 GLN 73 HG3 -0.69 0.07 -0.01 -0.04 2.39 1.73 1iznA1 GLN 73 HE21 -0.35 0.04 -0.23 -0.04 6.97 6.39 1iznA1 GLN 73 HE22 -1.45 0.05 -0.12 -0.04 7.69 6.13 1iznA1 VAL 74 H -0.28 0.48 0.37 -0.55 8.24 8.25 1iznA1 VAL 74 HA -0.13 0.17 1.06 -0.75 4.13 4.48 1iznA1 VAL 74 HB -0.16 0.04 0.15 -0.04 2.12 2.10 1iznA1 VAL 74 HG13 -0.47 -0.01 -0.09 -0.04 0.97 0.35 1iznA1 VAL 74 HG23 0.01 -0.01 0.04 -0.04 0.95 0.96 1iznA1 LEU 75 H -0.11 0.10 0.06 -0.55 8.37 7.87 1iznA1 LEU 75 HA -0.13 0.27 0.59 -0.75 4.35 4.32 1iznA1 LEU 75 HB2 -0.17 -0.11 0.02 -0.04 1.64 1.34 1iznA1 LEU 75 HB3 -0.20 0.09 -0.27 -0.04 1.64 1.22 1iznA1 LEU 75 HG -0.05 -0.06 -0.33 -0.04 1.64 1.16 1iznA1 LEU 75 HD13 -0.11 0.03 -0.20 -0.04 0.93 0.61 1iznA1 LEU 75 HD23 0.06 0.07 -0.32 -0.04 0.89 0.66 1iznA1 ILE 76 H -0.23 0.63 0.01 -0.55 8.25 8.11 1iznA1 ILE 76 HA -0.36 -0.03 0.43 -0.75 4.18 3.46 1iznA1 ILE 76 HB -0.41 0.07 0.10 -0.04 1.89 1.61 1iznA1 ILE 76 HG12 -0.68 -0.10 -0.12 -0.04 1.49 0.56 1iznA1 ILE 76 HG13 -0.53 0.13 -0.01 -0.04 1.21 0.76 1iznA1 ILE 76 HG23 -0.90 -0.03 -0.29 -0.04 0.93 -0.34 1iznA1 ILE 76 HD13 -1.81 -0.02 -0.13 -0.04 0.88 -1.11 1iznA1 THR 77 H -0.04 0.15 0.22 -0.55 8.28 8.07 1iznA1 THR 77 HA 0.10 0.42 0.85 -0.75 4.39 5.02 1iznA1 THR 77 HB 0.14 0.00 0.13 -0.04 4.32 4.55 1iznA1 THR 77 HG23 -0.22 0.13 -0.35 -0.04 1.22 0.73 1iznA1 GLU 78 H -0.04 0.24 0.11 -0.55 8.60 8.36 1iznA1 GLU 78 HA 0.08 0.13 0.47 -0.75 4.29 4.22 1iznA1 GLU 78 HB2 -0.12 0.05 -0.00 -0.04 2.09 1.97 1iznA1 GLU 78 HB3 -0.05 0.07 0.07 -0.04 1.99 2.03 1iznA1 GLU 78 HG2 -0.28 0.02 0.12 -0.04 2.34 2.16 1iznA1 GLU 78 HG3 -0.90 -0.08 0.05 -0.04 2.34 1.37 1iznA1 HIS 79 H -0.51 0.10 -0.06 -0.55 8.41 7.40 1iznA1 HIS 79 HA -0.20 0.10 0.28 -0.75 4.63 4.06 1iznA1 HIS 79 HB2 -1.01 0.02 -0.05 -0.04 3.26 2.19 1iznA1 HIS 79 HB3 -0.56 0.00 0.00 -0.04 3.20 2.61 1iznA1 HIS 79 HD2 -0.06 0.03 -0.04 -0.04 6.97 6.85 1iznA1 HIS 79 HE1 0.09 0.05 -0.05 -0.04 7.75 7.79 1iznA1 GLY 80 H -0.12 0.13 -0.73 -0.55 8.43 7.16 1iznA1 GLY 80 HA2 -0.09 0.15 0.73 -0.51 4.01 4.29 1iznA1 GLY 80 HA3 0.17 0.05 0.34 -0.51 4.01 4.06 1iznA1 ASP 81 H 0.03 0.71 -0.20 -0.55 8.40 8.40 1iznA1 ASP 81 HA -1.00 0.00 0.57 -0.75 4.63 3.45 1iznA1 ASP 81 HB2 0.13 0.02 0.21 -0.04 2.71 3.03 1iznA1 ASP 81 HB3 -0.08 0.08 0.22 -0.04 2.70 2.87 1iznA1 LEU 82 H -0.44 0.65 0.57 -0.55 8.37 8.61 1iznA1 LEU 82 HA -0.13 0.06 0.33 -0.75 4.35 3.86 1iznA1 LEU 82 HB2 -0.23 -0.10 0.23 -0.04 1.64 1.49 1iznA1 LEU 82 HB3 -0.13 -0.05 -0.01 -0.04 1.64 1.42 1iznA1 LEU 82 HG -0.19 0.04 -0.40 -0.04 1.64 1.04 1iznA1 LEU 82 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 1iznA1 LEU 82 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 1iznA1 GLY 83 H -0.27 0.01 -0.05 -0.55 8.43 7.57 1iznA1 GLY 83 HA2 -0.12 0.04 0.25 -0.51 4.01 3.67 1iznA1 GLY 83 HA3 -0.09 0.28 0.84 -0.51 4.01 4.53 1iznA1 ASN 84 H -0.13 0.06 -0.05 -0.55 8.53 7.86 1iznA1 ASN 84 HA -0.06 0.24 0.72 -0.75 4.76 4.90 1iznA1 ASN 84 HB2 -0.05 0.06 -0.01 -0.04 2.88 2.84 1iznA1 ASN 84 HB3 -0.08 -0.04 0.01 -0.04 2.79 2.64 1iznA1 ASN 84 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 1iznA1 ASN 84 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 1iznA1 GLY 85 H -0.16 -0.09 -0.07 -0.55 8.43 7.56 1iznA1 GLY 85 HA2 -0.04 0.04 0.24 -0.51 4.01 3.74 1iznA1 GLY 85 HA3 -0.02 0.24 0.84 -0.51 4.01 4.56 1iznA1 ARG 86 H -0.22 -0.16 0.16 -0.55 8.46 7.69 1iznA1 ARG 86 HA -0.08 0.19 0.98 -0.75 4.34 4.67 1iznA1 ARG 86 HB2 -0.13 -0.10 -0.05 -0.04 1.90 1.57 1iznA1 ARG 86 HB3 -0.16 0.10 -0.05 -0.04 1.80 1.65 1iznA1 ARG 86 HG2 -0.01 0.02 -0.20 -0.04 1.67 1.44 1iznA1 ARG 86 HG3 -0.04 -0.04 -0.63 -0.04 1.67 0.92 1iznA1 ARG 86 HD2 -0.04 -0.03 -0.17 -0.04 3.22 2.94 1iznA1 ARG 86 HD3 -0.03 0.00 -0.21 -0.04 3.22 2.94 1iznA1 PHE 87 H -0.53 0.63 0.35 -0.55 8.34 8.23 1iznA1 PHE 87 HA -0.24 0.28 1.25 -0.75 4.62 5.15 1iznA1 PHE 87 HB2 -1.23 -0.02 -0.01 -0.04 3.15 1.85 1iznA1 PHE 87 HB3 -0.26 0.06 0.04 -0.04 3.06 2.86 1iznA1 PHE 87 HD2 -0.01 -0.08 -0.43 -0.04 7.28 6.72 1iznA1 PHE 87 HE2 0.17 0.10 -0.12 -0.04 7.38 7.49 1iznA1 PHE 87 HZ 0.16 0.02 -0.15 -0.04 7.32 7.31 1iznA1 LEU 88 H 0.11 0.40 0.38 -0.55 8.37 8.72 1iznA1 LEU 88 HA -0.01 0.24 0.96 -0.75 4.35 4.79 1iznA1 LEU 88 HB2 0.16 -0.04 0.19 -0.04 1.64 1.91 1iznA1 LEU 88 HB3 0.16 -0.05 -0.06 -0.04 1.64 1.65 1iznA1 LEU 88 HG 0.00 0.04 -0.05 -0.04 1.64 1.59 1iznA1 LEU 88 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.80 1iznA1 LEU 88 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1iznA1 ASP 89 H 0.11 0.47 0.04 -0.55 8.40 8.48 1iznA1 ASP 89 HA 0.15 0.22 0.83 -0.75 4.63 5.07 1iznA1 ASP 89 HB2 0.23 0.09 -0.07 -0.04 2.71 2.92 1iznA1 ASP 89 HB3 0.05 -0.10 0.14 -0.04 2.70 2.76 1iznA1 PRO 90 HA 0.06 0.08 0.48 -0.51 4.44 4.56 1iznA1 PRO 90 HB2 -0.00 0.11 0.14 -0.04 2.28 2.49 1iznA1 PRO 90 HB3 0.12 -0.07 0.20 -0.04 2.02 2.23 1iznA1 PRO 90 HG2 -0.17 -0.11 0.13 -0.04 2.03 1.84 1iznA1 PRO 90 HG3 -0.51 0.07 -0.12 -0.04 2.03 1.43 1iznA1 PRO 90 HD2 0.04 0.19 0.12 -0.04 3.68 3.99 1iznA1 PRO 90 HD3 0.27 0.13 -0.16 -0.04 3.65 3.85 1iznA1 ARG 91 H -0.02 0.07 -0.21 -0.55 8.46 7.75 1iznA1 ARG 91 HA 0.01 0.10 0.48 -0.75 4.34 4.17 1iznA1 ARG 91 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.98 1iznA1 ARG 91 HB3 -0.01 -0.08 0.17 -0.04 1.80 1.83 1iznA1 ARG 91 HG2 0.03 0.03 -0.17 -0.04 1.67 1.52 1iznA1 ARG 91 HG3 0.02 -0.01 0.00 -0.04 1.67 1.64 1iznA1 ARG 91 HD2 0.01 0.07 0.02 -0.04 3.22 3.27 1iznA1 ARG 91 HD3 0.03 0.02 -0.01 -0.04 3.22 3.21 1iznA1 ASN 92 H -0.01 0.06 0.04 -0.55 8.53 8.07 1iznA1 ASN 92 HA 0.10 0.13 0.50 -0.75 4.76 4.74 1iznA1 ASN 92 HB2 -0.20 -0.08 0.08 -0.04 2.88 2.64 1iznA1 ASN 92 HB3 -0.04 0.01 0.07 -0.04 2.79 2.78 1iznA1 ASN 92 HD21 0.08 0.07 -0.03 -0.04 7.03 7.10 1iznA1 ASN 92 HD22 -0.11 -0.04 0.05 -0.04 7.74 7.60 1iznA1 LYS 93 H 0.01 0.24 -0.40 -0.55 8.42 7.72 1iznA1 LYS 93 HA 0.03 0.15 0.32 -0.75 4.32 4.06 1iznA1 LYS 93 HB2 0.05 0.15 -0.06 -0.04 1.87 1.97 1iznA1 LYS 93 HB3 0.04 -0.06 0.24 -0.04 1.79 1.96 1iznA1 LYS 93 HG2 0.04 0.15 0.11 -0.04 1.46 1.72 1iznA1 LYS 93 HG3 0.04 0.20 -0.23 -0.04 1.46 1.44 1iznA1 LYS 93 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 1iznA1 LYS 93 HD3 0.04 -0.11 0.10 -0.04 1.68 1.67 1iznA1 LYS 93 HE2 0.03 -0.17 0.06 -0.04 2.99 2.88 1iznA1 LYS 93 HE3 0.04 -0.05 0.12 -0.04 2.99 3.06 1iznA1 ILE 94 H -0.06 -0.03 -0.14 -0.55 8.25 7.47 1iznA1 ILE 94 HA 0.02 0.08 0.90 -0.75 4.18 4.43 1iznA1 ILE 94 HB -0.01 -0.07 0.05 -0.04 1.89 1.82 1iznA1 ILE 94 HG12 -0.42 -0.05 -0.10 -0.04 1.49 0.87 1iznA1 ILE 94 HG13 -0.05 -0.02 -0.29 -0.04 1.21 0.81 1iznA1 ILE 94 HG23 0.03 0.02 -0.15 -0.04 0.93 0.80 1iznA1 ILE 94 HD13 -0.48 0.00 -0.11 -0.04 0.88 0.25 1iznA1 SER 95 H 0.03 0.29 0.25 -0.55 8.46 8.48 1iznA1 SER 95 HA -0.04 0.26 0.90 -0.75 4.49 4.85 1iznA1 SER 95 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.87 1iznA1 SER 95 HB3 0.01 0.17 0.22 -0.04 3.93 4.29 1iznA1 PHE 96 H -0.31 0.52 0.20 -0.55 8.34 8.20 1iznA1 PHE 96 HA 0.04 0.14 0.67 -0.75 4.62 4.71 1iznA1 PHE 96 HB2 0.04 0.07 -0.17 -0.04 3.15 3.04 1iznA1 PHE 96 HB3 -0.02 -0.06 -0.31 -0.04 3.06 2.63 1iznA1 PHE 96 HD2 0.07 0.00 -0.56 -0.04 7.28 6.76 1iznA1 PHE 96 HE2 -0.01 0.06 -0.35 -0.04 7.38 7.05 1iznA1 PHE 96 HZ -0.17 0.06 -0.24 -0.04 7.32 6.92 1iznA1 LYS 97 H 0.20 0.40 -0.06 -0.55 8.42 8.40 1iznA1 LYS 97 HA 0.11 0.09 0.87 -0.75 4.32 4.63 1iznA1 LYS 97 HB2 0.07 0.01 0.03 -0.04 1.87 1.94 1iznA1 LYS 97 HB3 0.10 0.08 0.14 -0.04 1.79 2.06 1iznA1 LYS 97 HG2 0.06 0.24 0.02 -0.04 1.46 1.74 1iznA1 LYS 97 HG3 0.04 -0.04 -0.05 -0.04 1.46 1.37 1iznA1 LYS 97 HD2 0.11 -0.03 -0.81 -0.04 1.69 0.92 1iznA1 LYS 97 HD3 0.06 0.03 -0.15 -0.04 1.68 1.58 1iznA1 LYS 97 HE2 0.05 0.01 -0.10 -0.04 2.99 2.91 1iznA1 LYS 97 HE3 0.01 -0.09 -0.16 -0.04 2.99 2.71 1iznA1 PHE 98 H 0.40 0.24 0.14 -0.55 8.34 8.57 1iznA1 PHE 98 HA 0.16 0.07 0.77 -0.75 4.62 4.87 1iznA1 PHE 98 HB2 0.50 -0.03 -0.12 -0.04 3.15 3.46 1iznA1 PHE 98 HB3 0.29 -0.02 0.01 -0.04 3.06 3.29 1iznA1 PHE 98 HD2 -0.38 -0.10 -0.20 -0.04 7.28 6.56 1iznA1 PHE 98 HE2 -0.27 0.02 -0.17 -0.04 7.38 6.91 1iznA1 PHE 98 HZ -0.14 0.03 -0.13 -0.04 7.32 7.04 1iznA1 ASP 99 H -0.25 0.27 0.18 -0.55 8.40 8.05 1iznA1 ASP 99 HA -0.13 0.02 0.63 -0.75 4.63 4.39 1iznA1 ASP 99 HB2 -0.09 -0.03 0.08 -0.04 2.71 2.63 1iznA1 ASP 99 HB3 -0.20 0.36 0.19 -0.04 2.70 3.01 1iznA1 HIS 100 H -0.03 0.09 0.09 -0.55 8.41 8.02 1iznA1 HIS 100 HA -0.51 0.23 0.31 -0.75 4.63 3.91 1iznA1 HIS 100 HB2 -0.17 -0.09 0.06 -0.04 3.26 3.02 1iznA1 HIS 100 HB3 0.11 -0.01 -0.11 -0.04 3.20 3.15 1iznA1 HIS 100 HD2 0.02 0.05 0.04 -0.04 6.97 7.03 1iznA1 HIS 100 HE1 0.41 0.04 -0.06 -0.04 7.75 8.09 1iznA1 LEU 101 H -0.15 -0.05 -0.10 -0.55 8.37 7.52 1iznA1 LEU 101 HA 0.13 0.10 0.50 -0.75 4.35 4.32 1iznA1 LEU 101 HB2 -0.19 -0.04 0.06 -0.04 1.64 1.43 1iznA1 LEU 101 HB3 -0.08 -0.12 0.11 -0.04 1.64 1.51 1iznA1 LEU 101 HG 0.07 0.01 -0.03 -0.04 1.64 1.65 1iznA1 LEU 101 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1iznA1 LEU 101 HD23 0.03 0.00 -0.32 -0.04 0.89 0.56 1iznA1 ARG 102 H -0.09 -0.07 -0.07 -0.55 8.46 7.68 1iznA1 ARG 102 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1iznA1 ARG 102 HB2 -0.09 0.08 0.02 -0.04 1.90 1.87 1iznA1 ARG 102 HB3 -0.04 -0.10 0.07 -0.04 1.80 1.70 1iznA1 ARG 102 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 1iznA1 ARG 102 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.56 1iznA1 ARG 102 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 1iznA1 ARG 102 HD3 -0.03 0.02 0.01 -0.04 3.22 3.17 1iznA1 LYS 103 H -0.01 0.02 0.15 -0.55 8.42 8.02 1iznA1 LYS 103 HA 0.02 0.20 0.44 -0.75 4.32 4.23 1iznA1 LYS 103 HB2 0.03 -0.02 0.14 -0.04 1.87 1.97 1iznA1 LYS 103 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 1iznA1 LYS 103 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1iznA1 LYS 103 HG3 0.06 0.05 0.06 -0.04 1.46 1.59 1iznA1 LYS 103 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 1iznA1 LYS 103 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1iznA1 LYS 103 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 1iznA1 LYS 103 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1iznA1 GLU 104 H -0.02 -0.06 -0.11 -0.55 8.60 7.87 1iznA1 GLU 104 HA 0.03 0.20 0.67 -0.75 4.29 4.43 1iznA1 GLU 104 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.01 1iznA1 GLU 104 HB3 0.01 -0.03 -0.09 -0.04 1.99 1.84 1iznA1 GLU 104 HG2 0.00 0.10 -0.03 -0.04 2.34 2.37 1iznA1 GLU 104 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 1iznA1 ALA 105 H 0.04 0.25 0.05 -0.55 8.40 8.20 1iznA1 ALA 105 HA 0.08 0.06 0.90 -0.75 4.34 4.62 1iznA1 ALA 105 HB3 0.42 0.03 -0.09 -0.04 1.41 1.73 1iznA1 SER 106 H 0.07 0.20 0.10 -0.55 8.46 8.27 1iznA1 SER 106 HA 0.08 0.09 1.02 -0.75 4.49 4.93 1iznA1 SER 106 HB2 0.04 0.06 0.04 -0.04 3.95 4.05 1iznA1 SER 106 HB3 0.05 -0.17 0.24 -0.04 3.93 4.01 1iznA1 ASP 107 H 0.06 0.08 0.18 -0.55 8.40 8.18 1iznA1 ASP 107 HA 0.06 0.04 0.39 -0.75 4.63 4.37 1iznA1 ASP 107 HB2 0.04 0.04 0.14 -0.04 2.71 2.89 1iznA1 ASP 107 HB3 0.04 -0.07 -0.03 -0.04 2.70 2.59 1iznA1 PRO 108 HA 0.11 0.20 0.56 -0.51 4.44 4.80 1iznA1 PRO 108 HB2 0.09 -0.01 -0.01 -0.04 2.28 2.31 1iznA1 PRO 108 HB3 0.10 -0.02 0.09 -0.04 2.02 2.15 1iznA1 PRO 108 HG2 0.14 0.07 0.02 -0.04 2.03 2.21 1iznA1 PRO 108 HG3 0.13 -0.07 0.03 -0.04 2.03 2.08 1iznA1 PRO 108 HD2 0.08 0.10 0.21 -0.04 3.68 4.04 1iznA1 PRO 108 HD3 0.09 -0.09 0.14 -0.04 3.65 3.75 1iznA1 GLN 109 H 0.05 0.55 0.36 -0.55 8.47 8.89 1iznA1 GLN 109 HA 0.04 0.18 0.80 -0.75 4.36 4.63 1iznA1 GLN 109 HB2 0.02 -0.11 -0.00 -0.04 2.15 2.02 1iznA1 GLN 109 HB3 0.02 0.12 -0.05 -0.04 2.02 2.06 1iznA1 GLN 109 HG2 0.02 0.05 0.07 -0.04 2.40 2.50 1iznA1 GLN 109 HG3 0.02 0.04 -0.17 -0.04 2.39 2.24 1iznA1 GLN 109 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1iznA1 GLN 109 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1iznA1 PRO 110 HA 0.05 0.02 0.46 -0.51 4.44 4.46 1iznA1 PRO 110 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 1iznA1 PRO 110 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1iznA1 PRO 110 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 1iznA1 PRO 110 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 1iznA1 PRO 110 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 1iznA1 PRO 110 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 1iznA1 GLU 111 H 0.03 0.32 0.20 -0.55 8.60 8.61 1iznA1 GLU 111 HA 0.01 0.19 0.93 -0.75 4.29 4.68 1iznA1 GLU 111 HB2 0.02 0.24 -0.01 -0.04 2.09 2.30 1iznA1 GLU 111 HB3 0.01 -0.08 0.01 -0.04 1.99 1.89 1iznA1 GLU 111 HG2 0.01 0.10 -0.53 -0.04 2.34 1.87 1iznA1 GLU 111 HG3 -0.00 0.02 -0.28 -0.04 2.34 2.03 1iznA1 ASP 112 H 0.02 0.14 -0.08 -0.55 8.40 7.92 1iznA1 ASP 112 HA 0.02 -0.02 0.44 -0.75 4.63 4.32 1iznA1 ASP 112 HB2 0.02 -0.02 0.11 -0.04 2.71 2.77 1iznA1 ASP 112 HB3 0.01 0.02 0.10 -0.04 2.70 2.80 1iznA1 THR 113 H 0.02 0.04 0.24 -0.55 8.28 8.03 1iznA1 THR 113 HA 0.01 0.23 0.51 -0.75 4.39 4.39 1iznA1 THR 113 HB 0.02 -0.45 0.30 -0.04 4.32 4.16 1iznA1 THR 113 HG23 0.03 0.07 0.16 -0.04 1.22 1.44 1iznA1 GLU 114 H 0.01 0.07 0.23 -0.55 8.60 8.37 1iznA1 GLU 114 HA 0.00 0.21 0.58 -0.75 4.29 4.33 1iznA1 GLU 114 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 1iznA1 GLU 114 HB3 0.01 0.11 0.14 -0.04 1.99 2.21 1iznA1 GLU 114 HG2 0.01 -0.50 -0.04 -0.04 2.34 1.77 1iznA1 GLU 114 HG3 0.02 0.09 0.07 -0.04 2.34 2.48 1iznA1 SER 115 H 0.01 -0.01 0.07 -0.55 8.46 7.99 1iznA1 SER 115 HA -0.00 -0.08 0.29 -0.75 4.49 3.94 1iznA1 SER 115 HB2 -0.02 0.01 0.16 -0.04 3.95 4.06 1iznA1 SER 115 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.84 1iznA1 ALA 116 H -0.01 -0.04 -0.26 -0.55 8.40 7.54 1iznA1 ALA 116 HA -0.06 0.28 0.71 -0.75 4.34 4.51 1iznA1 ALA 116 HB3 -0.03 0.02 0.01 -0.04 1.41 1.38 1iznA1 LEU 117 H -0.01 0.06 0.06 -0.55 8.37 7.94 1iznA1 LEU 117 HA -0.15 0.25 0.73 -0.75 4.35 4.42 1iznA1 LEU 117 HB2 0.03 0.10 0.00 -0.04 1.64 1.73 1iznA1 LEU 117 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 1iznA1 LEU 117 HG 0.18 -0.13 -0.03 -0.04 1.64 1.62 1iznA1 LEU 117 HD13 0.26 0.01 0.04 -0.04 0.93 1.20 1iznA1 LEU 117 HD23 0.15 -0.06 0.03 -0.04 0.89 0.97 1iznA1 LYS 118 H -0.00 -0.01 -0.23 -0.55 8.42 7.63 1iznA1 LYS 118 HA 0.06 0.03 0.28 -0.75 4.32 3.94 1iznA1 LYS 118 HB2 -0.00 0.04 -0.07 -0.04 1.87 1.80 1iznA1 LYS 118 HB3 0.02 0.13 -0.04 -0.04 1.79 1.87 1iznA1 LYS 118 HG2 0.02 -0.20 0.11 -0.04 1.46 1.36 1iznA1 LYS 118 HG3 0.02 0.07 0.10 -0.04 1.46 1.62 1iznA1 LYS 118 HD2 0.05 0.16 0.08 -0.04 1.69 1.94 1iznA1 LYS 118 HD3 0.06 -0.10 0.07 -0.04 1.68 1.67 1iznA1 LYS 118 HE2 0.06 -0.04 0.12 -0.04 2.99 3.09 1iznA1 LYS 118 HE3 0.05 0.06 0.13 -0.04 2.99 3.19 1iznA1 GLN 119 H -0.08 0.18 -0.62 -0.55 8.47 7.40 1iznA1 GLN 119 HA 0.01 0.09 0.31 -0.75 4.36 4.02 1iznA1 GLN 119 HB2 -0.17 0.10 0.02 -0.04 2.15 2.06 1iznA1 GLN 119 HB3 -0.34 -0.04 0.04 -0.04 2.02 1.65 1iznA1 GLN 119 HG2 -0.04 0.03 0.01 -0.04 2.40 2.36 1iznA1 GLN 119 HG3 -0.15 0.05 -0.00 -0.04 2.39 2.24 1iznA1 GLN 119 HE21 0.12 -0.10 -0.06 -0.04 6.97 6.89 1iznA1 GLN 119 HE22 0.04 0.07 -0.01 -0.04 7.69 7.74 1iznA1 TRP 120 H 0.03 0.23 -0.06 -0.55 7.97 7.61 1iznA1 TRP 120 HA -0.01 0.02 0.39 -0.75 4.62 4.27 1iznA1 TRP 120 HB2 0.05 0.07 0.17 -0.04 3.23 3.48 1iznA1 TRP 120 HB3 0.06 -0.03 -0.04 -0.04 3.23 3.18 1iznA1 TRP 120 HD1 0.07 -0.01 -0.01 -0.04 7.22 7.24 1iznA1 TRP 120 HE1 0.05 0.04 -0.01 -0.04 10.20 10.24 1iznA1 TRP 120 HE3 -0.03 -0.07 -0.02 -0.04 7.59 7.43 1iznA1 TRP 120 HZ2 0.00 0.06 -0.02 -0.04 7.44 7.44 1iznA1 TRP 120 HZ3 -0.04 -0.24 -0.22 -0.04 7.13 6.58 1iznA1 TRP 120 HH2 -0.03 0.04 -0.13 -0.04 7.19 7.03 1iznA1 ARG 121 H 0.27 0.42 -0.13 -0.55 8.46 8.47 1iznA1 ARG 121 HA 0.16 -0.04 0.24 -0.75 4.34 3.95 1iznA1 ARG 121 HB2 0.14 -0.04 -0.10 -0.04 1.90 1.86 1iznA1 ARG 121 HB3 0.10 0.12 0.07 -0.04 1.80 2.04 1iznA1 ARG 121 HG2 0.10 -0.03 -0.32 -0.04 1.67 1.37 1iznA1 ARG 121 HG3 0.11 -0.12 -0.10 -0.04 1.67 1.53 1iznA1 ARG 121 HD2 0.06 0.06 0.00 -0.04 3.22 3.30 1iznA1 ARG 121 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 1iznA1 ASP 122 H 0.10 0.86 -0.15 -0.55 8.40 8.66 1iznA1 ASP 122 HA 0.05 0.02 0.45 -0.75 4.63 4.39 1iznA1 ASP 122 HB2 0.06 0.11 0.10 -0.04 2.71 2.94 1iznA1 ASP 122 HB3 0.04 -0.03 0.04 -0.04 2.70 2.71 1iznA1 ALA 123 H 0.11 0.50 -0.17 -0.55 8.40 8.30 1iznA1 ALA 123 HA 0.03 0.06 0.51 -0.75 4.34 4.20 1iznA1 ALA 123 HB3 0.06 -0.01 0.08 -0.04 1.41 1.50 1iznA1 CYS 124 H 0.06 0.53 0.06 -0.55 8.50 8.60 1iznA1 CYS 124 HA -0.02 -0.02 0.36 -0.75 4.58 4.14 1iznA1 CYS 124 HB2 0.09 0.07 0.05 -0.04 2.97 3.15 1iznA1 CYS 124 HB3 0.09 -0.02 -0.05 -0.04 2.97 2.94 1iznA1 ASP 125 H 0.05 0.58 -0.18 -0.55 8.40 8.31 1iznA1 ASP 125 HA 0.03 -0.05 0.32 -0.75 4.63 4.18 1iznA1 ASP 125 HB2 0.03 0.15 0.14 -0.04 2.71 2.98 1iznA1 ASP 125 HB3 0.03 0.10 0.14 -0.04 2.70 2.93 1iznA1 SER 126 H 0.03 0.44 -0.08 -0.55 8.46 8.30 1iznA1 SER 126 HA 0.02 0.06 0.63 -0.75 4.49 4.46 1iznA1 SER 126 HB2 0.02 0.10 0.10 -0.04 3.95 4.13 1iznA1 SER 126 HB3 0.02 0.00 0.14 -0.04 3.93 4.04 1iznA1 ALA 127 H 0.02 0.36 -0.47 -0.55 8.40 7.76 1iznA1 ALA 127 HA 0.01 0.09 0.60 -0.75 4.34 4.28 1iznA1 ALA 127 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 1iznA1 LEU 128 H 0.03 0.74 0.08 -0.55 8.37 8.67 1iznA1 LEU 128 HA 0.10 0.02 0.54 -0.75 4.35 4.25 1iznA1 LEU 128 HB2 0.04 -0.02 0.04 -0.04 1.64 1.67 1iznA1 LEU 128 HB3 0.06 0.17 0.09 -0.04 1.64 1.91 1iznA1 LEU 128 HG 0.15 -0.02 -0.16 -0.04 1.64 1.57 1iznA1 LEU 128 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 1iznA1 LEU 128 HD23 0.08 -0.00 -0.16 -0.04 0.89 0.77 1iznA1 ARG 129 H 0.04 0.52 -0.00 -0.55 8.46 8.47 1iznA1 ARG 129 HA 0.04 0.01 0.33 -0.75 4.34 3.96 1iznA1 ARG 129 HB2 0.03 0.14 0.23 -0.04 1.90 2.26 1iznA1 ARG 129 HB3 0.03 0.10 -0.01 -0.04 1.80 1.87 1iznA1 ARG 129 HG2 0.03 0.01 0.08 -0.04 1.67 1.76 1iznA1 ARG 129 HG3 0.03 -0.01 0.07 -0.04 1.67 1.72 1iznA1 ARG 129 HD2 0.03 0.03 0.02 -0.04 3.22 3.27 1iznA1 ARG 129 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 1iznA1 ALA 130 H 0.06 0.14 -1.00 -0.55 8.40 7.05 1iznA1 ALA 130 HA 0.02 0.10 0.53 -0.75 4.34 4.23 1iznA1 ALA 130 HB3 0.03 0.07 0.04 -0.04 1.41 1.51 1iznA1 TYR 131 H 0.18 0.20 -0.08 -0.55 8.29 8.05 1iznA1 TYR 131 HA 0.09 0.04 0.38 -0.75 4.56 4.30 1iznA1 TYR 131 HB2 0.04 -0.01 0.16 -0.04 3.06 3.21 1iznA1 TYR 131 HB3 0.04 0.12 0.26 -0.04 2.98 3.36 1iznA1 TYR 131 HD2 0.12 0.01 -0.04 -0.04 7.15 7.19 1iznA1 TYR 131 HE2 -0.02 -0.00 -0.09 -0.04 6.85 6.70 1iznA1 VAL 132 H 0.10 0.61 -0.19 -0.55 8.24 8.21 1iznA1 VAL 132 HA -0.05 -0.01 0.32 -0.75 4.13 3.64 1iznA1 VAL 132 HB -0.02 0.08 -0.02 -0.04 2.12 2.12 1iznA1 VAL 132 HG13 -0.16 0.01 -0.32 -0.04 0.97 0.46 1iznA1 VAL 132 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 1iznA1 LYS 133 H -0.03 0.37 -0.23 -0.55 8.42 7.97 1iznA1 LYS 133 HA -0.07 0.10 0.37 -0.75 4.32 3.96 1iznA1 LYS 133 HB2 -0.03 0.07 0.15 -0.04 1.87 2.01 1iznA1 LYS 133 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.69 1iznA1 LYS 133 HG2 -0.04 0.02 0.07 -0.04 1.46 1.46 1iznA1 LYS 133 HG3 -0.01 0.14 0.13 -0.04 1.46 1.67 1iznA1 LYS 133 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1iznA1 LYS 133 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1iznA1 LYS 133 HE2 -0.00 0.03 0.05 -0.04 2.99 3.03 1iznA1 LYS 133 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1iznA1 ASP 134 H -0.13 0.26 -0.71 -0.55 8.40 7.27 1iznA1 ASP 134 HA -0.22 0.09 0.64 -0.75 4.63 4.39 1iznA1 ASP 134 HB2 -0.22 0.15 0.12 -0.04 2.71 2.72 1iznA1 ASP 134 HB3 -0.69 -0.07 -0.04 -0.04 2.70 1.86 1iznA1 HIS 135 H -0.18 0.27 -0.06 -0.55 8.41 7.90 1iznA1 HIS 135 HA -0.27 0.22 1.04 -0.75 4.63 4.87 1iznA1 HIS 135 HB2 -0.60 0.00 -0.01 -0.04 3.26 2.62 1iznA1 HIS 135 HB3 -0.62 -0.07 0.04 -0.04 3.20 2.51 1iznA1 HIS 135 HD2 -0.16 -0.01 -0.01 -0.04 6.97 6.74 1iznA1 HIS 135 HE1 0.12 -0.06 -0.04 -0.04 7.75 7.73 1iznA1 TYR 136 H 0.02 0.73 0.12 -0.55 8.29 8.61 1iznA1 TYR 136 HA -0.20 0.22 1.00 -0.75 4.56 4.83 1iznA1 TYR 136 HB2 -0.20 0.03 0.15 -0.04 3.06 3.00 1iznA1 TYR 136 HB3 -0.19 -0.08 -0.00 -0.04 2.98 2.67 1iznA1 TYR 136 HD2 -0.31 0.02 -0.05 -0.04 7.15 6.77 1iznA1 TYR 136 HE2 -1.43 -0.02 -0.16 -0.04 6.85 5.20 1iznA1 PRO 137 HA -0.10 0.10 0.34 -0.51 4.44 4.27 1iznA1 PRO 137 HB2 -0.07 0.00 0.01 -0.04 2.28 2.18 1iznA1 PRO 137 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 1iznA1 PRO 137 HG2 -0.07 0.01 0.03 -0.04 2.03 1.97 1iznA1 PRO 137 HG3 -0.09 0.06 0.03 -0.04 2.03 1.99 1iznA1 PRO 137 HD2 -0.12 0.04 0.18 -0.04 3.68 3.74 1iznA1 PRO 137 HD3 -0.18 0.35 0.05 -0.04 3.65 3.83 1iznA1 ASN 138 H -0.11 0.05 -0.22 -0.55 8.53 7.70 1iznA1 ASN 138 HA -0.28 0.23 0.88 -0.75 4.76 4.84 1iznA1 ASN 138 HB2 -0.16 -0.03 -0.01 -0.04 2.88 2.64 1iznA1 ASN 138 HB3 -0.25 0.04 0.22 -0.04 2.79 2.76 1iznA1 ASN 138 HD21 -0.24 -0.05 0.09 -0.04 7.03 6.79 1iznA1 ASN 138 HD22 -0.72 0.13 0.20 -0.04 7.74 7.30 1iznA1 GLY 139 H -0.25 0.47 -0.23 -0.55 8.43 7.88 1iznA1 GLY 139 HA2 -0.24 0.26 0.88 -0.51 4.01 4.41 1iznA1 GLY 139 HA3 -0.19 -0.06 0.33 -0.51 4.01 3.58 1iznA1 PHE 140 H -0.06 0.63 0.47 -0.55 8.34 8.84 1iznA1 PHE 140 HA -0.03 0.10 0.71 -0.75 4.62 4.64 1iznA1 PHE 140 HB2 0.00 -0.01 -0.01 -0.04 3.15 3.08 1iznA1 PHE 140 HB3 -0.03 0.07 0.05 -0.04 3.06 3.11 1iznA1 PHE 140 HD2 0.02 -0.02 0.02 -0.04 7.28 7.27 1iznA1 PHE 140 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.30 1iznA1 PHE 140 HZ -0.02 -0.06 -0.04 -0.04 7.32 7.16 1iznA1 CYS 141 H 0.11 0.28 0.26 -0.55 8.50 8.61 1iznA1 CYS 141 HA 0.01 0.36 1.07 -0.75 4.58 5.26 1iznA1 CYS 141 HB2 0.02 -0.06 0.01 -0.04 2.97 2.90 1iznA1 CYS 141 HB3 0.00 0.01 -0.14 -0.04 2.97 2.80 1iznA1 THR 142 H -0.09 0.59 0.34 -0.55 8.28 8.58 1iznA1 THR 142 HA -0.16 0.08 0.86 -0.75 4.39 4.42 1iznA1 THR 142 HB -0.29 0.04 0.17 -0.04 4.32 4.20 1iznA1 THR 142 HG23 -0.70 0.00 -0.08 -0.04 1.22 0.40 1iznA1 VAL 143 H -0.16 0.17 0.18 -0.55 8.24 7.88 1iznA1 VAL 143 HA -0.09 0.31 1.14 -0.75 4.13 4.73 1iznA1 VAL 143 HB -0.01 0.00 0.13 -0.04 2.12 2.20 1iznA1 VAL 143 HG13 0.08 -0.03 -0.23 -0.04 0.97 0.76 1iznA1 VAL 143 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.79 1iznA1 TYR 144 H 0.06 0.93 0.41 -0.55 8.29 9.14 1iznA1 TYR 144 HA 0.04 0.15 0.99 -0.75 4.56 4.99 1iznA1 TYR 144 HB2 -0.04 -0.03 0.16 -0.04 3.06 3.11 1iznA1 TYR 144 HB3 0.03 0.06 -0.07 -0.04 2.98 2.96 1iznA1 TYR 144 HD2 0.02 0.02 -0.04 -0.04 7.15 7.10 1iznA1 TYR 144 HE2 0.04 0.06 -0.07 -0.04 6.85 6.83 1iznA1 GLY 145 H 0.16 0.25 0.19 -0.55 8.43 8.49 1iznA1 GLY 145 HA2 0.14 0.23 0.97 -0.51 4.01 4.84 1iznA1 GLY 145 HA3 0.12 -0.11 0.29 -0.51 4.01 3.80 1iznA1 LYS 146 H 0.10 0.56 0.32 -0.55 8.42 8.84 1iznA1 LYS 146 HA 0.05 0.05 0.65 -0.75 4.32 4.32 1iznA1 LYS 146 HB2 0.06 0.09 -0.31 -0.04 1.87 1.67 1iznA1 LYS 146 HB3 0.04 0.02 -0.15 -0.04 1.79 1.67 1iznA1 LYS 146 HG2 0.03 0.06 -0.18 -0.04 1.46 1.32 1iznA1 LYS 146 HG3 0.03 -0.03 0.12 -0.04 1.46 1.54 1iznA1 LYS 146 HD2 0.01 0.04 -0.03 -0.04 1.69 1.68 1iznA1 LYS 146 HD3 0.00 0.08 -0.02 -0.04 1.68 1.70 1iznA1 LYS 146 HE2 0.01 -0.05 -0.14 -0.04 2.99 2.76 1iznA1 LYS 146 HE3 0.03 -0.02 -0.18 -0.04 2.99 2.78 1iznA1 SER 147 H 0.03 0.22 0.15 -0.55 8.46 8.31 1iznA1 SER 147 HA 0.04 0.25 0.84 -0.75 4.49 4.87 1iznA1 SER 147 HB2 0.02 -0.05 -0.02 -0.04 3.95 3.87 1iznA1 SER 147 HB3 0.02 0.00 0.16 -0.04 3.93 4.08 1iznA1 ILE 148 H 0.04 0.73 0.14 -0.55 8.25 8.60 1iznA1 ILE 148 HA 0.02 0.12 0.84 -0.75 4.18 4.41 1iznA1 ILE 148 HB 0.03 -0.01 -0.07 -0.04 1.89 1.80 1iznA1 ILE 148 HG12 0.02 0.02 -0.24 -0.04 1.49 1.25 1iznA1 ILE 148 HG13 0.02 -0.00 -0.08 -0.04 1.21 1.11 1iznA1 ILE 148 HG23 0.04 -0.00 0.01 -0.04 0.93 0.94 1iznA1 ILE 148 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.79 1iznA1 ASP 149 H 0.02 0.21 0.05 -0.55 8.40 8.14 1iznA1 ASP 149 HA 0.01 0.03 0.31 -0.75 4.63 4.22 1iznA1 ASP 149 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 1iznA1 ASP 149 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 1iznA1 GLY 150 H 0.02 0.06 -0.28 -0.55 8.43 7.68 1iznA1 GLY 150 HA2 0.02 -0.02 0.30 -0.51 4.01 3.79 1iznA1 GLY 150 HA3 0.02 0.19 0.66 -0.51 4.01 4.37 1iznA1 GLN 151 H 0.03 0.46 -0.44 -0.55 8.47 7.97 1iznA1 GLN 151 HA 0.05 0.11 0.69 -0.75 4.36 4.46 1iznA1 GLN 151 HB2 0.04 0.05 0.06 -0.04 2.15 2.26 1iznA1 GLN 151 HB3 0.06 0.05 0.05 -0.04 2.02 2.14 1iznA1 GLN 151 HG2 0.04 -0.04 -0.07 -0.04 2.40 2.28 1iznA1 GLN 151 HG3 0.03 0.09 0.04 -0.04 2.39 2.51 1iznA1 GLN 151 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1iznA1 GLN 151 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1iznA1 GLN 152 H 0.08 0.22 0.27 -0.55 8.47 8.49 1iznA1 GLN 152 HA 0.08 0.15 0.87 -0.75 4.36 4.70 1iznA1 GLN 152 HB2 0.15 0.02 0.21 -0.04 2.15 2.49 1iznA1 GLN 152 HB3 0.15 -0.06 0.07 -0.04 2.02 2.14 1iznA1 GLN 152 HG2 0.04 -0.04 -0.04 -0.04 2.40 2.33 1iznA1 GLN 152 HG3 0.05 0.09 0.06 -0.04 2.39 2.54 1iznA1 GLN 152 HE21 -0.06 0.01 0.01 -0.04 6.97 6.89 1iznA1 GLN 152 HE22 0.05 0.06 0.05 -0.04 7.69 7.81 1iznA1 THR 153 H 0.11 0.53 0.42 -0.55 8.28 8.79 1iznA1 THR 153 HA 0.15 0.35 1.16 -0.75 4.39 5.29 1iznA1 THR 153 HB 0.06 -0.00 -0.14 -0.04 4.32 4.19 1iznA1 THR 153 HG23 0.06 -0.02 -0.33 -0.04 1.22 0.89 1iznA1 ILE 154 H 0.20 0.63 0.42 -0.55 8.25 8.95 1iznA1 ILE 154 HA 0.18 0.24 1.03 -0.75 4.18 4.88 1iznA1 ILE 154 HB 0.30 -0.02 0.19 -0.04 1.89 2.32 1iznA1 ILE 154 HG12 0.28 -0.04 -0.06 -0.04 1.49 1.62 1iznA1 ILE 154 HG13 0.29 -0.00 -0.09 -0.04 1.21 1.37 1iznA1 ILE 154 HG23 0.21 -0.01 -0.15 -0.04 0.93 0.94 1iznA1 ILE 154 HD13 0.18 -0.01 -0.08 -0.04 0.88 0.93 1iznA1 ILE 155 H 0.13 0.69 0.35 -0.55 8.25 8.87 1iznA1 ILE 155 HA 0.04 0.44 1.27 -0.75 4.18 5.18 1iznA1 ILE 155 HB 0.02 -0.07 0.19 -0.04 1.89 2.00 1iznA1 ILE 155 HG12 -0.12 0.05 -0.07 -0.04 1.49 1.30 1iznA1 ILE 155 HG13 -0.04 -0.05 -0.43 -0.04 1.21 0.64 1iznA1 ILE 155 HG23 -0.26 0.00 -0.16 -0.04 0.93 0.47 1iznA1 ILE 155 HD13 -0.56 -0.00 -0.10 -0.04 0.88 0.18 1iznA1 ALA 156 H 0.15 0.52 0.29 -0.55 8.40 8.81 1iznA1 ALA 156 HA 0.04 0.16 1.02 -0.75 4.34 4.81 1iznA1 ALA 156 HB3 0.16 -0.02 0.02 -0.04 1.41 1.53 1iznA1 CYS 157 H -0.04 0.65 0.38 -0.55 8.50 8.94 1iznA1 CYS 157 HA 0.14 0.30 1.19 -0.75 4.58 5.46 1iznA1 CYS 157 HB2 -0.30 -0.01 0.20 -0.04 2.97 2.81 1iznA1 CYS 157 HB3 -1.03 0.09 0.04 -0.04 2.97 2.03 1iznA1 ILE 158 H 0.32 0.70 0.42 -0.55 8.25 9.14 1iznA1 ILE 158 HA 0.07 0.26 1.22 -0.75 4.18 4.98 1iznA1 ILE 158 HB 0.38 -0.07 0.10 -0.04 1.89 2.26 1iznA1 ILE 158 HG12 0.08 0.02 -0.16 -0.04 1.49 1.39 1iznA1 ILE 158 HG13 0.23 -0.09 -0.37 -0.04 1.21 0.94 1iznA1 ILE 158 HG23 -0.42 0.02 -0.13 -0.04 0.93 0.35 1iznA1 ILE 158 HD13 0.31 -0.01 -0.14 -0.04 0.88 0.99 1iznA1 GLU 159 H 0.11 0.64 0.42 -0.55 8.60 9.23 1iznA1 GLU 159 HA 0.40 0.37 1.06 -0.75 4.29 5.37 1iznA1 GLU 159 HB2 0.36 -0.05 -0.06 -0.04 2.09 2.31 1iznA1 GLU 159 HB3 0.25 -0.09 0.10 -0.04 1.99 2.21 1iznA1 GLU 159 HG2 0.27 0.07 0.20 -0.04 2.34 2.85 1iznA1 GLU 159 HG3 0.23 0.40 0.14 -0.04 2.34 3.06 1iznA1 SER 160 H 0.38 0.57 0.39 -0.55 8.46 9.26 1iznA1 SER 160 HA 0.11 0.24 0.68 -0.75 4.49 4.77 1iznA1 SER 160 HB2 0.22 0.01 -0.23 -0.04 3.95 3.91 1iznA1 SER 160 HB3 0.39 -0.05 0.03 -0.04 3.93 4.26 1iznA1 HIS 161 H -0.09 0.36 0.20 -0.55 8.41 8.34 1iznA1 HIS 161 HA 0.16 0.12 0.73 -0.75 4.63 4.89 1iznA1 HIS 161 HB2 -0.08 0.11 0.24 -0.04 3.26 3.49 1iznA1 HIS 161 HB3 0.09 0.04 -0.05 -0.04 3.20 3.24 1iznA1 HIS 161 HD2 -2.25 -0.09 -0.14 -0.04 6.97 4.44 1iznA1 HIS 161 HE1 0.10 0.03 0.02 -0.04 7.75 7.86 1iznA1 GLN 162 H 0.28 0.55 0.24 -0.55 8.47 9.00 1iznA1 GLN 162 HA -0.11 0.12 0.76 -0.75 4.36 4.38 1iznA1 GLN 162 HB2 0.39 -0.04 0.06 -0.04 2.15 2.52 1iznA1 GLN 162 HB3 0.33 0.01 -0.03 -0.04 2.02 2.28 1iznA1 GLN 162 HG2 0.05 -0.01 -0.42 -0.04 2.40 1.99 1iznA1 GLN 162 HG3 0.16 -0.02 -0.09 -0.04 2.39 2.40 1iznA1 GLN 162 HE21 -0.08 -0.01 0.03 -0.04 6.97 6.86 1iznA1 GLN 162 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.55 1iznA1 PHE 163 H -0.01 0.22 0.14 -0.55 8.34 8.13 1iznA1 PHE 163 HA -0.07 0.18 1.20 -0.75 4.62 5.18 1iznA1 PHE 163 HB2 0.04 -0.01 0.20 -0.04 3.15 3.34 1iznA1 PHE 163 HB3 0.00 0.04 0.09 -0.04 3.06 3.16 1iznA1 PHE 163 HD2 0.16 0.06 -0.22 -0.04 7.28 7.23 1iznA1 PHE 163 HE2 0.10 0.10 -0.05 -0.04 7.38 7.49 1iznA1 PHE 163 HZ -0.07 0.05 -0.06 -0.04 7.32 7.20 1iznA1 GLN 164 H -0.54 0.69 0.25 -0.55 8.47 8.31 1iznA1 GLN 164 HA -0.34 0.16 0.91 -0.75 4.36 4.35 1iznA1 GLN 164 HB2 -2.30 0.10 0.07 -0.04 2.15 -0.03 1iznA1 GLN 164 HB3 -0.72 -0.12 0.16 -0.04 2.02 1.29 1iznA1 GLN 164 HG2 -0.28 0.06 0.02 -0.04 2.40 2.15 1iznA1 GLN 164 HG3 -0.56 -0.03 -0.38 -0.04 2.39 1.38 1iznA1 GLN 164 HE21 0.13 0.02 -0.02 -0.04 6.97 7.06 1iznA1 GLN 164 HE22 -0.11 -0.06 0.00 -0.04 7.69 7.48 1iznA1 PRO 165 HA -0.18 0.05 0.47 -0.51 4.44 4.26 1iznA1 PRO 165 HB2 -0.09 0.04 0.01 -0.04 2.28 2.20 1iznA1 PRO 165 HB3 -0.01 0.11 0.11 -0.04 2.02 2.18 1iznA1 PRO 165 HG2 -0.10 -0.03 0.08 -0.04 2.03 1.94 1iznA1 PRO 165 HG3 -0.03 0.09 0.06 -0.04 2.03 2.10 1iznA1 PRO 165 HD2 -0.11 0.26 -0.13 -0.04 3.68 3.66 1iznA1 PRO 165 HD3 -0.05 0.13 -0.04 -0.04 3.65 3.65 1iznA1 LYS 166 H -0.26 0.14 -0.24 -0.55 8.42 7.50 1iznA1 LYS 166 HA -0.42 0.11 0.48 -0.75 4.32 3.74 1iznA1 LYS 166 HB2 -0.18 -0.01 0.05 -0.04 1.87 1.69 1iznA1 LYS 166 HB3 -0.17 0.04 0.04 -0.04 1.79 1.66 1iznA1 LYS 166 HG2 -0.15 0.03 0.04 -0.04 1.46 1.34 1iznA1 LYS 166 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.29 1iznA1 LYS 166 HD2 -0.07 0.01 0.02 -0.04 1.69 1.60 1iznA1 LYS 166 HD3 -0.07 0.02 0.02 -0.04 1.68 1.60 1iznA1 LYS 166 HE2 -0.04 0.00 0.01 -0.04 2.99 2.93 1iznA1 LYS 166 HE3 -0.05 0.01 0.02 -0.04 2.99 2.92 1iznA1 ASN 167 H -0.43 0.40 -0.36 -0.55 8.53 7.59 1iznA1 ASN 167 HA -0.09 0.18 0.84 -0.75 4.76 4.93 1iznA1 ASN 167 HB2 -0.22 0.06 0.08 -0.04 2.88 2.76 1iznA1 ASN 167 HB3 0.32 -0.00 0.16 -0.04 2.79 3.22 1iznA1 ASN 167 HD21 0.06 -0.01 -0.04 -0.04 7.03 7.01 1iznA1 ASN 167 HD22 0.17 0.01 -0.01 -0.04 7.74 7.87 1iznA1 PHE 168 H -0.85 0.35 -0.41 -0.55 8.34 6.88 1iznA1 PHE 168 HA -0.98 0.08 0.33 -0.75 4.62 3.29 1iznA1 PHE 168 HB2 -0.61 0.07 -0.04 -0.04 3.15 2.53 1iznA1 PHE 168 HB3 -1.13 -0.12 -0.14 -0.04 3.06 1.64 1iznA1 PHE 168 HD2 -0.20 0.02 -0.17 -0.04 7.28 6.89 1iznA1 PHE 168 HE2 -0.03 -0.02 0.01 -0.04 7.38 7.30 1iznA1 PHE 168 HZ -0.04 -0.04 0.02 -0.04 7.32 7.23 1iznA1 TRP 169 H -0.41 0.30 -0.12 -0.55 7.97 7.21 1iznA1 TRP 169 HA -0.00 0.29 0.63 -0.75 4.62 4.79 1iznA1 TRP 169 HB2 0.15 0.04 0.17 -0.04 3.23 3.55 1iznA1 TRP 169 HB3 0.07 0.06 0.06 -0.04 3.23 3.38 1iznA1 TRP 169 HD1 0.07 0.38 -0.14 -0.04 7.22 7.48 1iznA1 TRP 169 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.15 1iznA1 TRP 169 HE3 0.17 0.07 -0.41 -0.04 7.59 7.37 1iznA1 TRP 169 HZ2 0.04 -0.01 -0.07 -0.04 7.44 7.36 1iznA1 TRP 169 HZ3 0.13 0.03 -0.13 -0.04 7.13 7.13 1iznA1 TRP 169 HH2 0.05 -0.01 -0.12 -0.04 7.19 7.08 1iznA1 ASN 170 H 0.54 0.62 0.43 -0.55 8.53 9.57 1iznA1 ASN 170 HA 0.38 0.15 0.87 -0.75 4.76 5.40 1iznA1 ASN 170 HB2 0.20 0.02 -0.00 -0.04 2.88 3.06 1iznA1 ASN 170 HB3 0.04 0.02 0.03 -0.04 2.79 2.84 1iznA1 ASN 170 HD21 0.13 -0.07 -0.20 -0.04 7.03 6.85 1iznA1 ASN 170 HD22 0.25 0.02 -0.25 -0.04 7.74 7.73 1iznA1 GLY 171 H 0.63 0.45 0.38 -0.55 8.43 9.34 1iznA1 GLY 171 HA2 0.36 0.31 1.01 -0.51 4.01 5.17 1iznA1 GLY 171 HA3 0.40 -0.04 0.45 -0.51 4.01 4.31 1iznA1 ARG 172 H 0.29 0.56 0.45 -0.55 8.46 9.20 1iznA1 ARG 172 HA 0.37 0.18 0.92 -0.75 4.34 5.05 1iznA1 ARG 172 HB2 0.41 -0.01 0.09 -0.04 1.90 2.35 1iznA1 ARG 172 HB3 0.26 -0.06 -0.00 -0.04 1.80 1.96 1iznA1 ARG 172 HG2 0.13 -0.07 -0.32 -0.04 1.67 1.37 1iznA1 ARG 172 HG3 0.26 0.12 0.10 -0.04 1.67 2.11 1iznA1 ARG 172 HD2 0.12 -0.13 -0.03 -0.04 3.22 3.15 1iznA1 ARG 172 HD3 0.07 0.22 -0.02 -0.04 3.22 3.45 1iznA1 TRP 173 H 0.45 0.88 0.53 -0.55 7.97 9.27 1iznA1 TRP 173 HA 0.18 0.25 1.13 -0.75 4.62 5.42 1iznA1 TRP 173 HB2 0.22 -0.03 0.06 -0.04 3.23 3.43 1iznA1 TRP 173 HB3 0.27 -0.06 0.16 -0.04 3.23 3.56 1iznA1 TRP 173 HD1 0.18 -0.01 -0.53 -0.04 7.22 6.82 1iznA1 TRP 173 HE1 0.29 -0.08 -0.18 -0.04 10.20 10.19 1iznA1 TRP 173 HE3 0.19 -0.00 -0.02 -0.04 7.59 7.72 1iznA1 TRP 173 HZ2 0.40 -0.07 -0.06 -0.04 7.44 7.68 1iznA1 TRP 173 HZ3 0.20 -0.02 -0.08 -0.04 7.13 7.19 1iznA1 TRP 173 HH2 0.51 -0.03 -0.02 -0.04 7.19 7.61 1iznA1 ARG 174 H -0.66 0.70 0.41 -0.55 8.46 8.36 1iznA1 ARG 174 HA 0.19 0.35 1.01 -0.75 4.34 5.13 1iznA1 ARG 174 HB2 -0.27 -0.06 0.06 -0.04 1.90 1.59 1iznA1 ARG 174 HB3 -0.43 -0.03 -0.01 -0.04 1.80 1.29 1iznA1 ARG 174 HG2 -0.10 0.04 -0.05 -0.04 1.67 1.53 1iznA1 ARG 174 HG3 0.00 -0.00 -0.36 -0.04 1.67 1.27 1iznA1 ARG 174 HD2 -0.56 0.10 -0.04 -0.04 3.22 2.67 1iznA1 ARG 174 HD3 -0.21 0.03 -0.08 -0.04 3.22 2.92 1iznA1 SER 175 H 0.36 0.62 0.41 -0.55 8.46 9.30 1iznA1 SER 175 HA -0.07 0.28 1.12 -0.75 4.49 5.07 1iznA1 SER 175 HB2 0.77 0.01 -0.08 -0.04 3.95 4.60 1iznA1 SER 175 HB3 0.65 -0.07 0.09 -0.04 3.93 4.57 1iznA1 GLU 176 H -0.10 0.52 0.34 -0.55 8.60 8.82 1iznA1 GLU 176 HA 0.27 0.27 1.13 -0.75 4.29 5.21 1iznA1 GLU 176 HB2 0.43 0.05 -0.02 -0.04 2.09 2.51 1iznA1 GLU 176 HB3 0.03 0.01 0.18 -0.04 1.99 2.17 1iznA1 GLU 176 HG2 0.05 -0.05 -0.25 -0.04 2.34 2.05 1iznA1 GLU 176 HG3 0.20 0.02 -0.07 -0.04 2.34 2.45 1iznA1 TRP 177 H 0.28 0.67 0.33 -0.55 7.97 8.70 1iznA1 TRP 177 HA -0.23 0.22 1.19 -0.75 4.62 5.04 1iznA1 TRP 177 HB2 -0.14 -0.04 0.17 -0.04 3.23 3.18 1iznA1 TRP 177 HB3 -0.79 -0.01 -0.04 -0.04 3.23 2.35 1iznA1 TRP 177 HD1 0.09 0.06 -0.26 -0.04 7.22 7.07 1iznA1 TRP 177 HE1 0.18 0.03 -0.13 -0.04 10.20 10.24 1iznA1 TRP 177 HE3 -0.47 0.02 -0.14 -0.04 7.59 6.96 1iznA1 TRP 177 HZ2 0.09 0.03 -0.09 -0.04 7.44 7.43 1iznA1 TRP 177 HZ3 -0.03 -0.02 -0.20 -0.04 7.13 6.84 1iznA1 TRP 177 HH2 0.03 0.04 -0.18 -0.04 7.19 7.03 1iznA1 LYS 178 H -0.24 0.95 0.45 -0.55 8.42 9.03 1iznA1 LYS 178 HA -0.10 0.15 0.97 -0.75 4.32 4.58 1iznA1 LYS 178 HB2 -0.12 0.10 0.27 -0.04 1.87 2.08 1iznA1 LYS 178 HB3 -0.07 -0.03 0.00 -0.04 1.79 1.66 1iznA1 LYS 178 HG2 -0.05 -0.02 -0.06 -0.04 1.46 1.29 1iznA1 LYS 178 HG3 -0.06 -0.05 -0.19 -0.04 1.46 1.12 1iznA1 LYS 178 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 1iznA1 LYS 178 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.57 1iznA1 LYS 178 HE2 -0.07 -0.03 -0.14 -0.04 2.99 2.71 1iznA1 LYS 178 HE3 -0.15 0.28 -0.08 -0.04 2.99 2.99 1iznA1 PHE 179 H 0.03 0.81 0.36 -0.55 8.34 8.99 1iznA1 PHE 179 HA -0.12 0.22 1.05 -0.75 4.62 5.02 1iznA1 PHE 179 HB2 -0.14 -0.06 0.29 -0.04 3.15 3.21 1iznA1 PHE 179 HB3 -0.36 -0.01 0.02 -0.04 3.06 2.67 1iznA1 PHE 179 HD2 -0.32 0.05 -0.07 -0.04 7.28 6.90 1iznA1 PHE 179 HE2 -0.24 -0.01 -0.10 -0.04 7.38 6.98 1iznA1 PHE 179 HZ -0.49 -0.01 -0.10 -0.04 7.32 6.68 1iznA1 THR 180 H 0.08 0.52 0.24 -0.55 8.28 8.57 1iznA1 THR 180 HA 0.10 0.19 0.95 -0.75 4.39 4.88 1iznA1 THR 180 HB 0.06 0.04 0.00 -0.04 4.32 4.38 1iznA1 THR 180 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1iznA1 ILE 181 H 0.15 0.56 0.33 -0.55 8.25 8.74 1iznA1 ILE 181 HA 0.13 0.03 0.68 -0.75 4.18 4.26 1iznA1 ILE 181 HB 0.25 -0.01 0.16 -0.04 1.89 2.25 1iznA1 ILE 181 HG12 0.15 -0.02 -0.07 -0.04 1.49 1.50 1iznA1 ILE 181 HG13 0.19 -0.02 -0.12 -0.04 1.21 1.22 1iznA1 ILE 181 HG23 0.26 0.00 -0.11 -0.04 0.93 1.04 1iznA1 ILE 181 HD13 0.58 -0.02 -0.06 -0.04 0.88 1.33 1iznA1 THR 182 H 0.10 0.12 -0.06 -0.55 8.28 7.89 1iznA1 THR 182 HA 0.08 0.12 0.69 -0.75 4.39 4.53 1iznA1 THR 182 HB 0.05 0.05 0.14 -0.04 4.32 4.51 1iznA1 THR 182 HG23 0.06 -0.01 -0.17 -0.04 1.22 1.05 1iznA1 PRO 183 HA 0.07 0.10 0.16 -0.51 4.44 4.26 1iznA1 PRO 183 HB2 0.07 0.02 -0.02 -0.04 2.28 2.31 1iznA1 PRO 183 HB3 0.09 0.07 0.13 -0.04 2.02 2.27 1iznA1 PRO 183 HG2 0.12 0.02 0.03 -0.04 2.03 2.17 1iznA1 PRO 183 HG3 0.17 0.02 0.04 -0.04 2.03 2.22 1iznA1 PRO 183 HD2 0.09 0.13 0.06 -0.04 3.68 3.93 1iznA1 PRO 183 HD3 0.14 0.04 -0.20 -0.04 3.65 3.59 1iznA1 PRO 184 HA 0.05 0.09 0.49 -0.51 4.44 4.55 1iznA1 PRO 184 HB2 0.02 -0.01 0.07 -0.04 2.28 2.33 1iznA1 PRO 184 HB3 0.03 0.03 0.15 -0.04 2.02 2.18 1iznA1 PRO 184 HG2 0.03 -0.04 0.21 -0.04 2.03 2.18 1iznA1 PRO 184 HG3 0.02 0.03 0.14 -0.04 2.03 2.18 1iznA1 PRO 184 HD2 0.03 0.18 0.46 -0.04 3.68 4.31 1iznA1 PRO 184 HD3 0.03 0.05 0.19 -0.04 3.65 3.88 1iznA1 THR 185 H 0.04 0.23 0.15 -0.55 8.28 8.15 1iznA1 THR 185 HA 0.04 -0.11 1.08 -0.75 4.39 4.64 1iznA1 THR 185 HB 0.03 0.02 0.07 -0.04 4.32 4.41 1iznA1 THR 185 HG23 0.04 -0.01 -0.65 -0.04 1.22 0.56 1iznA1 ALA 186 H 0.07 0.74 0.40 -0.55 8.40 9.06 1iznA1 ALA 186 HA 0.07 0.24 0.96 -0.75 4.34 4.85 1iznA1 ALA 186 HB3 0.10 0.04 0.10 -0.04 1.41 1.62 1iznA1 GLN 187 H 0.07 0.40 0.33 -0.55 8.47 8.72 1iznA1 GLN 187 HA 0.06 0.18 1.22 -0.75 4.36 5.07 1iznA1 GLN 187 HB2 0.04 -0.01 0.17 -0.04 2.15 2.31 1iznA1 GLN 187 HB3 0.03 0.05 0.04 -0.04 2.02 2.09 1iznA1 GLN 187 HG2 0.03 -0.00 -0.01 -0.04 2.40 2.37 1iznA1 GLN 187 HG3 0.03 0.01 -0.00 -0.04 2.39 2.38 1iznA1 GLN 187 HE21 0.04 0.19 -0.10 -0.04 6.97 7.06 1iznA1 GLN 187 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.66 1iznA1 VAL 188 H 0.06 1.39 0.59 -0.55 8.24 9.73 1iznA1 VAL 188 HA 0.01 0.26 1.15 -0.75 4.13 4.79 1iznA1 VAL 188 HB 0.15 -0.19 0.11 -0.04 2.12 2.15 1iznA1 VAL 188 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 1iznA1 VAL 188 HG23 0.27 0.01 -0.20 -0.04 0.95 0.98 1iznA1 ALA 189 H -0.18 0.50 0.37 -0.55 8.40 8.54 1iznA1 ALA 189 HA -0.14 0.25 1.02 -0.75 4.34 4.72 1iznA1 ALA 189 HB3 -0.10 0.00 0.07 -0.04 1.41 1.35 1iznA1 ALA 190 H -0.35 0.76 0.48 -0.55 8.40 8.74 1iznA1 ALA 190 HA -0.49 0.26 1.00 -0.75 4.34 4.36 1iznA1 ALA 190 HB3 -1.65 -0.05 0.03 -0.04 1.41 -0.29 1iznA1 VAL 191 H -0.52 0.45 0.36 -0.55 8.24 7.98 1iznA1 VAL 191 HA -0.31 0.32 0.98 -0.75 4.13 4.37 1iznA1 VAL 191 HB -0.22 0.02 -0.04 -0.04 2.12 1.83 1iznA1 VAL 191 HG13 -0.19 -0.01 0.08 -0.04 0.97 0.82 1iznA1 VAL 191 HG23 -0.24 0.00 -0.16 -0.04 0.95 0.51 1iznA1 LEU 192 H -0.38 0.65 0.44 -0.55 8.37 8.53 1iznA1 LEU 192 HA -0.38 0.17 1.08 -0.75 4.35 4.47 1iznA1 LEU 192 HB2 -0.85 -0.07 0.20 -0.04 1.64 0.87 1iznA1 LEU 192 HB3 -0.64 0.06 0.05 -0.04 1.64 1.07 1iznA1 LEU 192 HG 0.16 0.01 -0.01 -0.04 1.64 1.77 1iznA1 LEU 192 HD13 -0.37 -0.04 -0.22 -0.04 0.93 0.26 1iznA1 LEU 192 HD23 0.21 -0.00 -0.10 -0.04 0.89 0.96 1iznA1 LYS 193 H -0.68 0.77 0.51 -0.55 8.42 8.45 1iznA1 LYS 193 HA -0.16 0.22 1.16 -0.75 4.32 4.78 1iznA1 LYS 193 HB2 -0.30 0.02 0.14 -0.04 1.87 1.69 1iznA1 LYS 193 HB3 -0.16 0.05 0.05 -0.04 1.79 1.68 1iznA1 LYS 193 HG2 -0.13 0.02 0.01 -0.04 1.46 1.32 1iznA1 LYS 193 HG3 -0.25 -0.10 -0.50 -0.04 1.46 0.57 1iznA1 LYS 193 HD2 -0.28 0.03 -0.07 -0.04 1.69 1.33 1iznA1 LYS 193 HD3 -0.19 0.03 -0.05 -0.04 1.68 1.44 1iznA1 LYS 193 HE2 -0.27 -0.03 -0.08 -0.04 2.99 2.58 1iznA1 LYS 193 HE3 -0.25 -0.05 -0.11 -0.04 2.99 2.54 1iznA1 ILE 194 H -0.01 0.70 0.40 -0.55 8.25 8.79 1iznA1 ILE 194 HA 0.05 0.27 1.12 -0.75 4.18 4.87 1iznA1 ILE 194 HB 0.12 -0.07 0.04 -0.04 1.89 1.93 1iznA1 ILE 194 HG12 0.37 0.05 -0.04 -0.04 1.49 1.83 1iznA1 ILE 194 HG13 -0.01 -0.11 -0.52 -0.04 1.21 0.53 1iznA1 ILE 194 HG23 0.20 0.00 -0.13 -0.04 0.93 0.97 1iznA1 ILE 194 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 1iznA1 GLN 195 H 0.15 0.55 0.37 -0.55 8.47 9.00 1iznA1 GLN 195 HA 0.11 0.45 1.03 -0.75 4.36 5.20 1iznA1 GLN 195 HB2 0.05 0.01 -0.03 -0.04 2.15 2.15 1iznA1 GLN 195 HB3 0.10 -0.04 0.13 -0.04 2.02 2.18 1iznA1 GLN 195 HG2 0.12 -0.07 -0.18 -0.04 2.40 2.23 1iznA1 GLN 195 HG3 0.09 0.10 0.11 -0.04 2.39 2.64 1iznA1 GLN 195 HE21 0.02 0.07 -0.08 -0.04 6.97 6.94 1iznA1 GLN 195 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1iznA1 VAL 196 H 0.16 0.53 0.43 -0.55 8.24 8.81 1iznA1 VAL 196 HA 0.28 0.26 1.17 -0.75 4.13 5.08 1iznA1 VAL 196 HB 0.17 -0.11 0.15 -0.04 2.12 2.29 1iznA1 VAL 196 HG13 0.19 0.01 -0.10 -0.04 0.97 1.02 1iznA1 VAL 196 HG23 0.18 -0.02 -0.09 -0.04 0.95 0.98 1iznA1 HIS 197 H 0.41 0.72 0.42 -0.55 8.41 9.41 1iznA1 HIS 197 HA 0.22 0.33 1.13 -0.75 4.63 5.55 1iznA1 HIS 197 HB2 0.16 0.00 -0.11 -0.04 3.26 3.27 1iznA1 HIS 197 HB3 0.25 -0.05 0.10 -0.04 3.20 3.46 1iznA1 HIS 197 HD2 0.18 0.18 0.01 -0.04 6.97 7.29 1iznA1 HIS 197 HE1 -0.44 -0.03 -0.08 -0.04 7.75 7.15 1iznA1 TYR 198 H 0.35 0.67 0.36 -0.55 8.29 9.12 1iznA1 TYR 198 HA 0.14 0.28 1.05 -0.75 4.56 5.27 1iznA1 TYR 198 HB2 0.06 -0.02 0.02 -0.04 3.06 3.08 1iznA1 TYR 198 HB3 0.08 -0.06 0.17 -0.04 2.98 3.12 1iznA1 TYR 198 HD2 0.03 -0.03 -0.08 -0.04 7.15 7.02 1iznA1 TYR 198 HE2 0.04 0.10 -0.01 -0.04 6.85 6.94 1iznA1 TYR 199 H -0.77 0.80 0.27 -0.55 8.29 8.03 1iznA1 TYR 199 HA -0.18 0.21 0.71 -0.75 4.56 4.56 1iznA1 TYR 199 HB2 -0.10 -0.00 0.27 -0.04 3.06 3.19 1iznA1 TYR 199 HB3 -0.41 -0.00 -0.10 -0.04 2.98 2.43 1iznA1 TYR 199 HD2 -0.43 -0.04 -0.22 -0.04 7.15 6.42 1iznA1 TYR 199 HE2 0.04 -0.01 -0.17 -0.04 6.85 6.68 1iznA1 GLU 200 H -1.01 0.17 0.01 -0.55 8.60 7.22 1iznA1 GLU 200 HA -0.88 0.09 0.79 -0.75 4.29 3.54 1iznA1 GLU 200 HB2 -0.43 0.05 0.04 -0.04 2.09 1.71 1iznA1 GLU 200 HB3 -0.26 0.00 0.15 -0.04 1.99 1.84 1iznA1 GLU 200 HG2 -0.16 0.00 -0.18 -0.04 2.34 1.97 1iznA1 GLU 200 HG3 -0.64 -0.02 0.01 -0.04 2.34 1.65 1iznA1 ASP 201 H -0.28 0.19 0.14 -0.55 8.40 7.90 1iznA1 ASP 201 HA -0.08 -0.00 0.31 -0.75 4.63 4.11 1iznA1 ASP 201 HB2 -0.04 0.16 -0.13 -0.04 2.71 2.66 1iznA1 ASP 201 HB3 -0.03 -0.01 0.18 -0.04 2.70 2.80 1iznA1 GLY 202 H -0.02 0.30 -0.28 -0.55 8.43 7.89 1iznA1 GLY 202 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 1iznA1 GLY 202 HA3 0.09 0.12 0.34 -0.51 4.01 4.04 1iznA1 ASN 203 H 0.11 0.20 -0.01 -0.55 8.53 8.29 1iznA1 ASN 203 HA 0.25 0.22 0.76 -0.75 4.76 5.23 1iznA1 ASN 203 HB2 0.13 0.04 -0.08 -0.04 2.88 2.93 1iznA1 ASN 203 HB3 0.10 -0.05 0.11 -0.04 2.79 2.90 1iznA1 ASN 203 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.94 1iznA1 ASN 203 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 1iznA1 VAL 204 H 0.29 0.72 0.30 -0.55 8.24 9.00 1iznA1 VAL 204 HA 0.14 0.16 0.99 -0.75 4.13 4.66 1iznA1 VAL 204 HB 0.25 -0.02 0.14 -0.04 2.12 2.44 1iznA1 VAL 204 HG13 0.08 0.00 -0.08 -0.04 0.97 0.93 1iznA1 VAL 204 HG23 0.13 -0.01 -0.12 -0.04 0.95 0.91 1iznA1 GLN 205 H 0.11 0.23 0.20 -0.55 8.47 8.47 1iznA1 GLN 205 HA 0.20 0.29 1.02 -0.75 4.36 5.12 1iznA1 GLN 205 HB2 0.08 -0.06 -0.00 -0.04 2.15 2.12 1iznA1 GLN 205 HB3 0.09 0.05 -0.03 -0.04 2.02 2.08 1iznA1 GLN 205 HG2 0.25 0.09 0.22 -0.04 2.40 2.91 1iznA1 GLN 205 HG3 0.23 -0.11 -0.49 -0.04 2.39 1.99 1iznA1 GLN 205 HE21 -0.31 0.03 -0.07 -0.04 6.97 6.58 1iznA1 GLN 205 HE22 -0.33 -0.04 -0.12 -0.04 7.69 7.16 1iznA1 LEU 206 H 0.14 0.46 0.34 -0.55 8.37 8.77 1iznA1 LEU 206 HA 0.05 0.15 0.88 -0.75 4.35 4.67 1iznA1 LEU 206 HB2 0.12 0.01 0.04 -0.04 1.64 1.78 1iznA1 LEU 206 HB3 0.14 -0.09 0.19 -0.04 1.64 1.84 1iznA1 LEU 206 HG 0.09 0.03 -0.36 -0.04 1.64 1.36 1iznA1 LEU 206 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1iznA1 LEU 206 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.96 1iznA1 VAL 207 H 0.04 0.28 0.14 -0.55 8.24 8.15 1iznA1 VAL 207 HA 0.06 0.28 1.03 -0.75 4.13 4.75 1iznA1 VAL 207 HB 0.04 -0.03 0.15 -0.04 2.12 2.23 1iznA1 VAL 207 HG13 0.05 0.00 -0.06 -0.04 0.97 0.92 1iznA1 VAL 207 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.80 1iznA1 SER 208 H 0.06 0.66 0.36 -0.55 8.46 8.99 1iznA1 SER 208 HA -0.00 0.13 0.78 -0.75 4.49 4.65 1iznA1 SER 208 HB2 0.04 0.02 -0.17 -0.04 3.95 3.80 1iznA1 SER 208 HB3 0.11 -0.04 -0.02 -0.04 3.93 3.95 1iznA1 HIS 209 H -0.17 0.30 0.25 -0.55 8.41 8.25 1iznA1 HIS 209 HA -0.16 0.31 0.78 -0.75 4.63 4.81 1iznA1 HIS 209 HB2 -0.17 0.08 0.16 -0.04 3.26 3.29 1iznA1 HIS 209 HB3 -0.10 0.03 -0.16 -0.04 3.20 2.93 1iznA1 HIS 209 HD2 -0.05 0.02 -0.09 -0.04 6.97 6.80 1iznA1 HIS 209 HE1 -0.07 -0.03 -0.05 -0.04 7.75 7.55 1iznA1 LYS 210 H -0.31 0.54 0.39 -0.55 8.42 8.48 1iznA1 LYS 210 HA -0.14 0.18 0.98 -0.75 4.32 4.59 1iznA1 LYS 210 HB2 -0.38 0.04 -0.07 -0.04 1.87 1.42 1iznA1 LYS 210 HB3 -0.69 -0.08 0.09 -0.04 1.79 1.06 1iznA1 LYS 210 HG2 -0.15 0.00 -0.33 -0.04 1.46 0.94 1iznA1 LYS 210 HG3 -0.08 0.04 0.07 -0.04 1.46 1.45 1iznA1 LYS 210 HD2 0.13 0.02 -0.02 -0.04 1.69 1.77 1iznA1 LYS 210 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.49 1iznA1 LYS 210 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 1iznA1 LYS 210 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1iznA1 ASP 211 H -0.05 0.21 0.19 -0.55 8.40 8.20 1iznA1 ASP 211 HA -0.19 0.28 1.10 -0.75 4.63 5.07 1iznA1 ASP 211 HB2 -0.03 -0.03 0.19 -0.04 2.71 2.81 1iznA1 ASP 211 HB3 -0.09 0.03 0.06 -0.04 2.70 2.67 1iznA1 ILE 212 H -0.28 0.56 0.29 -0.55 8.25 8.28 1iznA1 ILE 212 HA -0.09 0.21 0.98 -0.75 4.18 4.53 1iznA1 ILE 212 HB -0.08 -0.01 -0.13 -0.04 1.89 1.63 1iznA1 ILE 212 HG12 -0.36 0.03 -0.22 -0.04 1.49 0.90 1iznA1 ILE 212 HG13 -0.65 -0.09 -0.06 -0.04 1.21 0.37 1iznA1 ILE 212 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 1iznA1 ILE 212 HD13 -0.12 0.01 -0.16 -0.04 0.88 0.56 1iznA1 GLN 213 H -0.03 0.26 0.17 -0.55 8.47 8.32 1iznA1 GLN 213 HA -0.05 0.31 0.98 -0.75 4.36 4.85 1iznA1 GLN 213 HB2 -0.05 -0.01 -0.01 -0.04 2.15 2.04 1iznA1 GLN 213 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.07 1iznA1 GLN 213 HG2 0.00 -0.06 -0.18 -0.04 2.40 2.12 1iznA1 GLN 213 HG3 -0.01 0.22 0.15 -0.04 2.39 2.70 1iznA1 GLN 213 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1iznA1 GLN 213 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1iznA1 ASP 214 H 0.04 0.37 0.26 -0.55 8.40 8.53 1iznA1 ASP 214 HA 0.06 0.23 0.98 -0.75 4.63 5.15 1iznA1 ASP 214 HB2 0.14 0.00 -0.22 -0.04 2.71 2.60 1iznA1 ASP 214 HB3 0.17 -0.06 -0.06 -0.04 2.70 2.71 1iznA1 SER 215 H 0.06 0.22 0.16 -0.55 8.46 8.36 1iznA1 SER 215 HA 0.06 0.24 1.10 -0.75 4.49 5.14 1iznA1 SER 215 HB2 0.04 0.06 0.01 -0.04 3.95 4.01 1iznA1 SER 215 HB3 0.04 0.01 0.02 -0.04 3.93 3.95 1iznA1 VAL 216 H 0.09 0.69 0.22 -0.55 8.24 8.69 1iznA1 VAL 216 HA 0.07 0.19 1.07 -0.75 4.13 4.71 1iznA1 VAL 216 HB 0.14 -0.02 -0.18 -0.04 2.12 2.02 1iznA1 VAL 216 HG13 0.15 -0.02 -0.21 -0.04 0.97 0.86 1iznA1 VAL 216 HG23 0.15 0.02 -0.17 -0.04 0.95 0.91 1iznA1 GLN 217 H 0.03 0.16 0.15 -0.55 8.47 8.27 1iznA1 GLN 217 HA 0.02 0.03 0.57 -0.75 4.36 4.23 1iznA1 GLN 217 HB2 -0.01 0.03 -0.08 -0.04 2.15 2.05 1iznA1 GLN 217 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1iznA1 GLN 217 HG2 0.01 -0.02 0.19 -0.04 2.40 2.53 1iznA1 GLN 217 HG3 -0.02 -0.04 0.11 -0.04 2.39 2.40 1iznA1 GLN 217 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1iznA1 GLN 217 HE22 0.01 0.02 0.05 -0.04 7.69 7.73 1iznA1 VAL 218 H 0.01 0.58 0.35 -0.55 8.24 8.63 1iznA1 VAL 218 HA -0.13 0.01 0.90 -0.75 4.13 4.15 1iznA1 VAL 218 HB 0.03 0.29 0.28 -0.04 2.12 2.68 1iznA1 VAL 218 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 1iznA1 VAL 218 HG23 0.06 -0.06 -0.05 -0.04 0.95 0.86 1iznA1 SER 219 H -0.21 0.03 0.08 -0.55 8.46 7.82 1iznA1 SER 219 HA -0.03 0.25 0.84 -0.75 4.49 4.80 1iznA1 SER 219 HB2 -0.07 0.10 -0.03 -0.04 3.95 3.91 1iznA1 SER 219 HB3 -0.14 -0.09 0.11 -0.04 3.93 3.77 1iznA1 SER 220 H -0.10 0.02 0.10 -0.55 8.46 7.94 1iznA1 SER 220 HA 0.12 0.29 0.54 -0.75 4.49 4.69 1iznA1 SER 220 HB2 0.01 0.17 0.14 -0.04 3.95 4.22 1iznA1 SER 220 HB3 -0.05 -0.14 0.18 -0.04 3.93 3.88 1iznA1 ASP 221 H 0.13 0.12 0.20 -0.55 8.40 8.30 1iznA1 ASP 221 HA 0.00 0.25 0.84 -0.75 4.63 4.97 1iznA1 ASP 221 HB2 0.49 0.09 -0.03 -0.04 2.71 3.22 1iznA1 ASP 221 HB3 0.58 0.07 0.04 -0.04 2.70 3.35 1iznA1 VAL 222 H 0.02 0.12 0.18 -0.55 8.24 8.00 1iznA1 VAL 222 HA -0.05 0.18 0.54 -0.75 4.13 4.05 1iznA1 VAL 222 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 1iznA1 VAL 222 HG13 -0.03 0.04 0.02 -0.04 0.97 0.95 1iznA1 VAL 222 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1iznA1 GLN 223 H -0.12 -0.10 -0.27 -0.55 8.47 7.44 1iznA1 GLN 223 HA -0.14 0.25 0.57 -0.75 4.36 4.28 1iznA1 GLN 223 HB2 -0.12 -0.22 0.10 -0.04 2.15 1.87 1iznA1 GLN 223 HB3 -0.15 0.10 -0.07 -0.04 2.02 1.85 1iznA1 GLN 223 HG2 -0.08 0.11 -0.00 -0.04 2.40 2.39 1iznA1 GLN 223 HG3 -0.06 -0.03 -0.02 -0.04 2.39 2.24 1iznA1 GLN 223 HE21 -0.04 0.06 -0.01 -0.04 6.97 6.94 1iznA1 GLN 223 HE22 -0.06 0.04 -0.02 -0.04 7.69 7.62 1iznA1 THR 224 H -0.41 0.16 -0.36 -0.55 8.28 7.13 1iznA1 THR 224 HA -0.58 0.13 0.38 -0.75 4.39 3.56 1iznA1 THR 224 HB -1.13 0.04 0.00 -0.04 4.32 3.19 1iznA1 THR 224 HG23 -0.47 -0.06 -0.04 -0.04 1.22 0.61 1iznA1 ALA 225 H -0.49 0.20 -0.58 -0.55 8.40 6.99 1iznA1 ALA 225 HA -0.53 0.04 0.35 -0.75 4.34 3.44 1iznA1 ALA 225 HB3 -0.18 0.07 -0.05 -0.04 1.41 1.21 1iznA1 LYS 226 H -0.23 0.36 -0.23 -0.55 8.42 7.75 1iznA1 LYS 226 HA -0.13 0.04 0.34 -0.75 4.32 3.81 1iznA1 LYS 226 HB2 -0.09 0.01 0.06 -0.04 1.87 1.81 1iznA1 LYS 226 HB3 -0.10 0.07 0.13 -0.04 1.79 1.84 1iznA1 LYS 226 HG2 -0.11 -0.04 0.09 -0.04 1.46 1.36 1iznA1 LYS 226 HG3 -0.18 0.30 0.05 -0.04 1.46 1.58 1iznA1 LYS 226 HD2 -0.09 -0.03 -0.09 -0.04 1.69 1.44 1iznA1 LYS 226 HD3 -0.10 -0.02 -0.33 -0.04 1.68 1.19 1iznA1 LYS 226 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1iznA1 LYS 226 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1iznA1 GLU 227 H -0.36 0.22 -0.71 -0.55 8.60 7.21 1iznA1 GLU 227 HA -0.13 0.07 0.44 -0.75 4.29 3.92 1iznA1 GLU 227 HB2 -0.23 0.00 0.07 -0.04 2.09 1.89 1iznA1 GLU 227 HB3 -0.49 0.18 0.16 -0.04 1.99 1.80 1iznA1 GLU 227 HG2 -0.00 -0.04 -0.22 -0.04 2.34 2.04 1iznA1 GLU 227 HG3 -0.07 -0.02 0.04 -0.04 2.34 2.25 1iznA1 PHE 228 H -0.42 0.46 -0.17 -0.55 8.34 7.66 1iznA1 PHE 228 HA -0.33 0.02 0.46 -0.75 4.62 4.03 1iznA1 PHE 228 HB2 -0.44 0.15 0.25 -0.04 3.15 3.08 1iznA1 PHE 228 HB3 -0.71 -0.06 -0.02 -0.04 3.06 2.23 1iznA1 PHE 228 HD2 -0.55 -0.06 -0.12 -0.04 7.28 6.51 1iznA1 PHE 228 HE2 -0.41 -0.02 -0.13 -0.04 7.38 6.77 1iznA1 PHE 228 HZ -0.38 -0.01 -0.13 -0.04 7.32 6.76 1iznA1 ILE 229 H -0.11 0.65 0.07 -0.55 8.25 8.31 1iznA1 ILE 229 HA -0.31 -0.02 0.30 -0.75 4.18 3.39 1iznA1 ILE 229 HB -0.11 0.05 0.02 -0.04 1.89 1.80 1iznA1 ILE 229 HG12 -0.03 0.06 -0.48 -0.04 1.49 1.00 1iznA1 ILE 229 HG13 -0.08 -0.05 -0.05 -0.04 1.21 0.98 1iznA1 ILE 229 HG23 -0.11 0.02 -0.10 -0.04 0.93 0.69 1iznA1 ILE 229 HD13 -0.06 0.03 -0.03 -0.04 0.88 0.78 1iznA1 LYS 230 H -0.13 0.16 -1.14 -0.55 8.42 6.76 1iznA1 LYS 230 HA -0.11 0.04 0.48 -0.75 4.32 3.98 1iznA1 LYS 230 HB2 -0.08 0.26 0.11 -0.04 1.87 2.12 1iznA1 LYS 230 HB3 -0.07 0.18 0.08 -0.04 1.79 1.94 1iznA1 LYS 230 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 1iznA1 LYS 230 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1iznA1 LYS 230 HD2 -0.03 -0.10 -0.05 -0.04 1.69 1.47 1iznA1 LYS 230 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 1iznA1 LYS 230 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1iznA1 LYS 230 HE3 -0.03 0.15 -0.35 -0.04 2.99 2.72 1iznA1 ILE 231 H -0.10 0.41 0.05 -0.55 8.25 8.07 1iznA1 ILE 231 HA -0.02 0.02 0.39 -0.75 4.18 3.81 1iznA1 ILE 231 HB -0.16 -0.01 0.16 -0.04 1.89 1.83 1iznA1 ILE 231 HG12 0.06 -0.05 0.04 -0.04 1.49 1.50 1iznA1 ILE 231 HG13 0.03 0.54 0.34 -0.04 1.21 2.08 1iznA1 ILE 231 HG23 0.15 -0.03 -0.13 -0.04 0.93 0.88 1iznA1 ILE 231 HD13 0.18 -0.05 -0.09 -0.04 0.88 0.87 1iznA1 ILE 232 H -0.50 0.59 -0.11 -0.55 8.25 7.68 1iznA1 ILE 232 HA -0.94 -0.01 0.28 -0.75 4.18 2.75 1iznA1 ILE 232 HB -0.74 0.08 0.01 -0.04 1.89 1.21 1iznA1 ILE 232 HG12 -2.85 -0.03 -0.08 -0.04 1.49 -1.52 1iznA1 ILE 232 HG13 -0.79 0.15 -0.07 -0.04 1.21 0.46 1iznA1 ILE 232 HG23 -0.38 -0.00 -0.18 -0.04 0.93 0.32 1iznA1 ILE 232 HD13 -0.37 -0.02 -0.15 -0.04 0.88 0.30 1iznA1 GLU 233 H -0.46 0.53 -0.22 -0.55 8.60 7.90 1iznA1 GLU 233 HA -0.04 -0.01 0.32 -0.75 4.29 3.81 1iznA1 GLU 233 HB2 -0.29 0.18 0.19 -0.04 2.09 2.13 1iznA1 GLU 233 HB3 -0.09 0.06 0.14 -0.04 1.99 2.05 1iznA1 GLU 233 HG2 0.03 -0.04 -0.14 -0.04 2.34 2.15 1iznA1 GLU 233 HG3 0.27 -0.01 0.02 -0.04 2.34 2.58 1iznA1 ASN 234 H -0.05 0.60 -0.23 -0.55 8.53 8.30 1iznA1 ASN 234 HA 0.04 0.02 0.47 -0.75 4.76 4.54 1iznA1 ASN 234 HB2 0.02 0.17 0.16 -0.04 2.88 3.19 1iznA1 ASN 234 HB3 0.05 -0.06 -0.01 -0.04 2.79 2.73 1iznA1 ASN 234 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1iznA1 ASN 234 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.70 1iznA1 ALA 235 H 0.12 0.58 -0.09 -0.55 8.40 8.46 1iznA1 ALA 235 HA 0.20 0.04 0.49 -0.75 4.34 4.32 1iznA1 ALA 235 HB3 0.47 0.00 0.03 -0.04 1.41 1.87 1iznA1 GLU 236 H 0.29 0.83 -0.01 -0.55 8.60 9.17 1iznA1 GLU 236 HA 0.54 0.01 0.49 -0.75 4.29 4.57 1iznA1 GLU 236 HB2 0.34 0.10 -0.01 -0.04 2.09 2.48 1iznA1 GLU 236 HB3 0.53 -0.03 0.01 -0.04 1.99 2.46 1iznA1 GLU 236 HG2 0.75 -0.09 -0.06 -0.04 2.34 2.90 1iznA1 GLU 236 HG3 0.46 0.36 0.01 -0.04 2.34 3.12 1iznA1 ASN 237 H 0.13 0.51 -0.22 -0.55 8.53 8.40 1iznA1 ASN 237 HA 0.02 0.05 0.49 -0.75 4.76 4.57 1iznA1 ASN 237 HB2 0.04 0.10 0.16 -0.04 2.88 3.15 1iznA1 ASN 237 HB3 0.02 -0.06 -0.00 -0.04 2.79 2.71 1iznA1 ASN 237 HD21 -0.08 -0.05 -0.04 -0.04 7.03 6.82 1iznA1 ASN 237 HD22 0.00 -0.05 -0.09 -0.04 7.74 7.57 1iznA1 GLU 238 H 0.14 0.42 -0.29 -0.55 8.60 8.32 1iznA1 GLU 238 HA 0.09 0.02 0.44 -0.75 4.29 4.08 1iznA1 GLU 238 HB2 0.10 0.10 0.16 -0.04 2.09 2.42 1iznA1 GLU 238 HB3 0.16 0.13 0.19 -0.04 1.99 2.43 1iznA1 GLU 238 HG2 0.12 -0.02 -0.16 -0.04 2.34 2.24 1iznA1 GLU 238 HG3 0.08 -0.05 0.05 -0.04 2.34 2.38 1iznA1 TYR 239 H 0.32 0.46 -0.21 -0.55 8.29 8.31 1iznA1 TYR 239 HA 0.10 0.03 0.42 -0.75 4.56 4.35 1iznA1 TYR 239 HB2 0.17 0.04 0.08 -0.04 3.06 3.31 1iznA1 TYR 239 HB3 0.30 0.07 0.17 -0.04 2.98 3.47 1iznA1 TYR 239 HD2 0.29 0.02 -0.05 -0.04 7.15 7.37 1iznA1 TYR 239 HE2 -0.15 0.03 -0.21 -0.04 6.85 6.48 1iznA1 GLN 240 H 0.23 0.64 -0.11 -0.55 8.47 8.68 1iznA1 GLN 240 HA -0.09 0.00 0.38 -0.75 4.36 3.90 1iznA1 GLN 240 HB2 0.06 0.01 0.11 -0.04 2.15 2.29 1iznA1 GLN 240 HB3 0.03 0.10 0.19 -0.04 2.02 2.30 1iznA1 GLN 240 HG2 -0.04 0.01 -0.14 -0.04 2.40 2.19 1iznA1 GLN 240 HG3 -0.03 -0.09 -0.01 -0.04 2.39 2.21 1iznA1 GLN 240 HE21 -0.12 0.03 -0.02 -0.04 6.97 6.82 1iznA1 GLN 240 HE22 -0.06 -0.05 -0.02 -0.04 7.69 7.52 1iznA1 THR 241 H 0.05 0.61 -0.30 -0.55 8.28 8.09 1iznA1 THR 241 HA 0.00 -0.01 0.38 -0.75 4.39 4.01 1iznA1 THR 241 HB 0.05 0.10 0.19 -0.04 4.32 4.61 1iznA1 THR 241 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.07 1iznA1 ALA 242 H 0.04 0.61 -0.15 -0.55 8.40 8.36 1iznA1 ALA 242 HA 0.03 -0.02 0.44 -0.75 4.34 4.04 1iznA1 ALA 242 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 1iznA1 ILE 243 H -0.06 0.43 -0.44 -0.55 8.25 7.63 1iznA1 ILE 243 HA -0.01 0.02 0.54 -0.75 4.18 3.98 1iznA1 ILE 243 HB -0.08 0.19 0.19 -0.04 1.89 2.15 1iznA1 ILE 243 HG12 -0.49 0.37 0.01 -0.04 1.49 1.34 1iznA1 ILE 243 HG13 -0.49 -0.06 -0.08 -0.04 1.21 0.54 1iznA1 ILE 243 HG23 0.14 -0.02 -0.13 -0.04 0.93 0.87 1iznA1 ILE 243 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.65 1iznA1 SER 244 H 0.01 0.57 0.05 -0.55 8.46 8.55 1iznA1 SER 244 HA 0.06 0.03 0.45 -0.75 4.49 4.28 1iznA1 SER 244 HB2 -0.03 -0.04 0.07 -0.04 3.95 3.91 1iznA1 SER 244 HB3 -0.03 0.04 0.11 -0.04 3.93 4.01 1iznA1 GLU 245 H 0.03 0.47 -0.27 -0.55 8.60 8.29 1iznA1 GLU 245 HA 0.03 0.03 0.45 -0.75 4.29 4.05 1iznA1 GLU 245 HB2 0.02 0.13 0.15 -0.04 2.09 2.35 1iznA1 GLU 245 HB3 0.02 -0.06 -0.00 -0.04 1.99 1.91 1iznA1 GLU 245 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 1iznA1 GLU 245 HG3 0.02 0.30 0.06 -0.04 2.34 2.68 1iznA1 ASN 246 H 0.03 0.53 -0.12 -0.55 8.53 8.42 1iznA1 ASN 246 HA -0.01 -0.03 0.45 -0.75 4.76 4.42 1iznA1 ASN 246 HB2 -0.02 0.14 0.25 -0.04 2.88 3.22 1iznA1 ASN 246 HB3 -0.09 -0.06 0.04 -0.04 2.79 2.65 1iznA1 ASN 246 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 1iznA1 ASN 246 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 1iznA1 TYR 247 H 0.17 0.55 -0.26 -0.55 8.29 8.19 1iznA1 TYR 247 HA -0.03 -0.01 0.39 -0.75 4.56 4.15 1iznA1 TYR 247 HB2 -0.04 0.14 0.19 -0.04 3.06 3.31 1iznA1 TYR 247 HB3 -0.05 -0.03 -0.04 -0.04 2.98 2.82 1iznA1 TYR 247 HD2 -0.06 0.15 -0.02 -0.04 7.15 7.18 1iznA1 TYR 247 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 1iznA1 GLN 248 H 0.09 0.42 -0.29 -0.55 8.47 8.14 1iznA1 GLN 248 HA 0.04 0.01 0.41 -0.75 4.36 4.07 1iznA1 GLN 248 HB2 0.03 0.07 0.17 -0.04 2.15 2.38 1iznA1 GLN 248 HB3 0.03 0.14 0.21 -0.04 2.02 2.35 1iznA1 GLN 248 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 1iznA1 GLN 248 HG3 0.02 -0.04 -0.16 -0.04 2.39 2.17 1iznA1 GLN 248 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 1iznA1 GLN 248 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1iznA1 THR 249 H 0.02 0.57 -0.02 -0.55 8.28 8.31 1iznA1 THR 249 HA 0.02 0.04 0.47 -0.75 4.39 4.16 1iznA1 THR 249 HB 0.00 0.09 0.18 -0.04 4.32 4.55 1iznA1 THR 249 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 1iznA1 MET 250 H -0.01 0.74 -0.00 -0.55 8.47 8.65 1iznA1 MET 250 HA 0.01 -0.10 0.47 -0.75 4.52 4.15 1iznA1 MET 250 HB2 -0.08 0.14 0.18 -0.04 2.15 2.35 1iznA1 MET 250 HB3 -0.05 -0.04 0.06 -0.04 2.03 1.95 1iznA1 MET 250 HG2 -0.05 -0.08 0.08 -0.04 2.63 2.54 1iznA1 MET 250 HG3 -0.07 0.22 0.14 -0.04 2.56 2.80 1iznA1 MET 250 HE3 -0.11 -0.01 0.01 -0.04 2.10 1.95 1iznA1 SER 251 H 0.02 0.55 -0.25 -0.55 8.46 8.23 1iznA1 SER 251 HA 0.02 0.03 0.52 -0.75 4.49 4.30 1iznA1 SER 251 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 1iznA1 SER 251 HB3 -0.00 0.05 0.12 -0.04 3.93 4.05 1iznA1 ASP 252 H 0.04 0.42 -0.07 -0.55 8.40 8.24 1iznA1 ASP 252 HA 0.06 0.21 1.01 -0.75 4.63 5.15 1iznA1 ASP 252 HB2 0.03 -0.05 0.15 -0.04 2.71 2.79 1iznA1 ASP 252 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 1iznA1 THR 253 H 0.05 0.41 -0.04 -0.55 8.28 8.15 1iznA1 THR 253 HA 0.02 0.21 0.97 -0.75 4.39 4.83 1iznA1 THR 253 HB 0.02 0.02 0.15 -0.04 4.32 4.46 1iznA1 THR 253 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1iznA1 THR 254 H 0.04 0.31 0.18 -0.55 8.28 8.26 1iznA1 THR 254 HA 0.03 0.07 0.41 -0.75 4.39 4.15 1iznA1 THR 254 HB 0.06 0.06 0.22 -0.04 4.32 4.62 1iznA1 THR 254 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 1iznA1 PHE 255 H 0.19 0.83 0.18 -0.55 8.34 8.99 1iznA1 PHE 255 HA -0.01 -0.00 0.40 -0.75 4.62 4.25 1iznA1 PHE 255 HB2 -0.01 0.03 0.13 -0.04 3.15 3.26 1iznA1 PHE 255 HB3 -0.00 0.09 0.11 -0.04 3.06 3.21 1iznA1 PHE 255 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.26 1iznA1 PHE 255 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 1iznA1 PHE 255 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1iznA1 LYS 256 H 0.09 0.11 -0.50 -0.55 8.42 7.56 1iznA1 LYS 256 HA -0.16 0.14 0.39 -0.75 4.32 3.93 1iznA1 LYS 256 HB2 -0.02 -0.06 0.01 -0.04 1.87 1.76 1iznA1 LYS 256 HB3 0.04 0.01 -0.04 -0.04 1.79 1.76 1iznA1 LYS 256 HG2 0.03 -0.05 -0.30 -0.04 1.46 1.10 1iznA1 LYS 256 HG3 -0.01 0.02 -0.26 -0.04 1.46 1.16 1iznA1 LYS 256 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1iznA1 LYS 256 HD3 0.02 0.10 0.10 -0.04 1.68 1.86 1iznA1 LYS 256 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1iznA1 LYS 256 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 1iznA1 ALA 257 H -0.02 0.34 -0.44 -0.55 8.40 7.73 1iznA1 ALA 257 HA -0.04 0.02 0.47 -0.75 4.34 4.04 1iznA1 ALA 257 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1iznA1 LEU 258 H -0.12 0.32 -0.48 -0.55 8.37 7.55 1iznA1 LEU 258 HA -0.05 0.05 0.68 -0.75 4.35 4.27 1iznA1 LEU 258 HB2 -0.20 0.13 0.24 -0.04 1.64 1.77 1iznA1 LEU 258 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.49 1iznA1 LEU 258 HG -0.01 0.22 -0.01 -0.04 1.64 1.80 1iznA1 LEU 258 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.91 1iznA1 LEU 258 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1iznA1 ARG 259 H -0.28 0.29 0.12 -0.55 8.46 8.04 1iznA1 ARG 259 HA -0.09 0.12 0.92 -0.75 4.34 4.54 1iznA1 ARG 259 HB2 -0.10 -0.06 -0.03 -0.04 1.90 1.67 1iznA1 ARG 259 HB3 -0.19 -0.00 0.07 -0.04 1.80 1.64 1iznA1 ARG 259 HG2 -0.07 0.41 -0.10 -0.04 1.67 1.87 1iznA1 ARG 259 HG3 -0.05 -0.10 0.04 -0.04 1.67 1.52 1iznA1 ARG 259 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1iznA1 ARG 259 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1iznA1 ARG 260 H -0.07 0.04 0.06 -0.55 8.46 7.93 1iznA1 ARG 260 HA -0.08 0.14 0.45 -0.75 4.34 4.10 1iznA1 ARG 260 HB2 -0.05 -0.08 -0.10 -0.04 1.90 1.63 1iznA1 ARG 260 HB3 -0.04 -0.01 0.11 -0.04 1.80 1.82 1iznA1 ARG 260 HG2 -0.04 0.04 0.02 -0.04 1.67 1.65 1iznA1 ARG 260 HG3 -0.05 0.02 0.01 -0.04 1.67 1.60 1iznA1 ARG 260 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 1iznA1 ARG 260 HD3 -0.04 -0.13 -0.01 -0.04 3.22 3.00 1iznA1 GLN 261 H -0.04 0.09 0.18 -0.55 8.47 8.15 1iznA1 GLN 261 HA -0.02 0.15 0.59 -0.75 4.36 4.32 1iznA1 GLN 261 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 1iznA1 GLN 261 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 1iznA1 GLN 261 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.30 1iznA1 GLN 261 HG3 0.02 0.03 0.06 -0.04 2.39 2.46 1iznA1 GLN 261 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 1iznA1 GLN 261 HE22 0.05 0.02 0.00 -0.04 7.69 7.72 1iznA1 LEU 262 H -0.02 0.11 0.08 -0.55 8.37 7.99 1iznA1 LEU 262 HA -0.01 0.18 0.67 -0.75 4.35 4.43 1iznA1 LEU 262 HB2 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1iznA1 LEU 262 HB3 -0.02 0.03 -0.14 -0.04 1.64 1.46 1iznA1 LEU 262 HG -0.00 -0.02 -0.31 -0.04 1.64 1.27 1iznA1 LEU 262 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1iznA1 LEU 262 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1iznA1 PRO 263 HA -0.05 0.10 0.37 -0.51 4.44 4.36 1iznA1 PRO 263 HB2 -0.07 -0.05 -0.02 -0.04 2.28 2.10 1iznA1 PRO 263 HB3 -0.08 0.01 0.12 -0.04 2.02 2.02 1iznA1 PRO 263 HG2 -0.07 0.10 0.03 -0.04 2.03 2.05 1iznA1 PRO 263 HG3 -0.05 0.06 0.03 -0.04 2.03 2.03 1iznA1 PRO 263 HD2 -0.03 0.09 -0.14 -0.04 3.68 3.56 1iznA1 PRO 263 HD3 -0.02 0.17 0.07 -0.04 3.65 3.83 1iznA1 VAL 264 H -0.05 0.16 0.18 -0.55 8.24 7.98 1iznA1 VAL 264 HA -0.03 0.15 0.43 -0.75 4.13 3.93 1iznA1 VAL 264 HB -0.03 0.05 0.08 -0.04 2.12 2.18 1iznA1 VAL 264 HG13 -0.04 0.01 0.10 -0.04 0.97 1.00 1iznA1 VAL 264 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 1iznA1 THR 265 H -0.06 0.01 -0.20 -0.55 8.28 7.48 1iznA1 THR 265 HA -0.05 0.09 0.32 -0.75 4.39 4.01 1iznA1 THR 265 HB -0.07 0.04 0.05 -0.04 4.32 4.30 1iznA1 THR 265 HG23 -0.08 -0.01 0.02 -0.04 1.22 1.11 1iznA1 ARG 266 H -0.04 0.41 -1.00 -0.55 8.46 7.28 1iznA1 ARG 266 HA -0.03 0.09 0.15 -0.75 4.34 3.80 1iznA1 ARG 266 HB2 -0.02 0.17 -0.22 -0.04 1.90 1.79 1iznA1 ARG 266 HB3 -0.02 -0.09 0.18 -0.04 1.80 1.84 1iznA1 ARG 266 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 1iznA1 ARG 266 HG3 -0.03 0.23 -0.09 -0.04 1.67 1.74 1iznA1 ARG 266 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 1iznA1 ARG 266 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 1iznA1 THR 267 H -0.04 0.19 -0.31 -0.55 8.28 7.56 1iznA1 THR 267 HA -0.02 0.11 0.63 -0.75 4.39 4.35 1iznA1 THR 267 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 1iznA1 THR 267 HG23 -0.02 0.02 -0.22 -0.04 1.22 0.96 1iznA1 LYS 268 H -0.01 0.11 0.10 -0.55 8.42 8.06 1iznA1 LYS 268 HA -0.01 0.04 0.41 -0.75 4.32 4.01 1iznA1 LYS 268 HB2 0.03 -0.00 0.08 -0.04 1.87 1.93 1iznA1 LYS 268 HB3 0.06 0.01 0.12 -0.04 1.79 1.94 1iznA1 LYS 268 HG2 0.03 0.04 0.07 -0.04 1.46 1.56 1iznA1 LYS 268 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 1iznA1 LYS 268 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1iznA1 LYS 268 HD3 0.04 -0.01 0.04 -0.04 1.68 1.70 1iznA1 LYS 268 HE2 0.09 -0.01 0.04 -0.04 2.99 3.07 1iznA1 LYS 268 HE3 0.06 0.03 0.04 -0.04 2.99 3.08 1iznA1 ILE 269 H -0.04 0.09 0.17 -0.55 8.25 7.91 1iznA1 ILE 269 HA -0.24 0.09 0.45 -0.75 4.18 3.72 1iznA1 ILE 269 HB -0.47 -0.00 0.10 -0.04 1.89 1.49 1iznA1 ILE 269 HG12 -0.31 0.01 0.04 -0.04 1.49 1.20 1iznA1 ILE 269 HG13 -0.16 -0.01 0.11 -0.04 1.21 1.10 1iznA1 ILE 269 HG23 -1.32 -0.03 -0.28 -0.04 0.93 -0.74 1iznA1 ILE 269 HD13 -0.36 0.02 0.01 -0.04 0.88 0.51 1iznA1 ASP 270 H -0.28 0.21 0.11 -0.55 8.40 7.89 1iznA1 ASP 270 HA -0.05 0.16 0.74 -0.75 4.63 4.73 1iznA1 ASP 270 HB2 -0.12 0.15 0.10 -0.04 2.71 2.80 1iznA1 ASP 270 HB3 -0.21 0.02 0.24 -0.04 2.70 2.71 1iznA1 TRP 271 H 0.20 0.36 0.01 -0.55 7.97 7.99 1iznA1 TRP 271 HA -0.03 0.08 0.39 -0.75 4.62 4.31 1iznA1 TRP 271 HB2 -0.01 0.02 0.09 -0.04 3.23 3.29 1iznA1 TRP 271 HB3 -0.01 0.05 0.03 -0.04 3.23 3.26 1iznA1 TRP 271 HD1 -0.02 0.10 0.03 -0.04 7.22 7.30 1iznA1 TRP 271 HE1 -0.01 0.01 0.02 -0.04 10.20 10.18 1iznA1 TRP 271 HE3 -0.00 -0.02 0.01 -0.04 7.59 7.54 1iznA1 TRP 271 HZ2 -0.01 0.02 0.00 -0.04 7.44 7.41 1iznA1 TRP 271 HZ3 -0.00 0.03 -0.02 -0.04 7.13 7.10 1iznA1 TRP 271 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.17 1iznA1 ASN 272 H 0.11 0.10 -0.20 -0.55 8.53 8.00 1iznA1 ASN 272 HA 0.13 0.13 0.41 -0.75 4.76 4.68 1iznA1 ASN 272 HB2 0.09 0.01 0.08 -0.04 2.88 3.01 1iznA1 ASN 272 HB3 0.05 -0.00 0.00 -0.04 2.79 2.80 1iznA1 ASN 272 HD21 0.08 0.03 -0.01 -0.04 7.03 7.09 1iznA1 ASN 272 HD22 0.08 -0.01 0.01 -0.04 7.74 7.77 1iznA1 LYS 273 H -0.13 0.12 -0.33 -0.55 8.42 7.53 1iznA1 LYS 273 HA -0.78 0.04 0.49 -0.75 4.32 3.32 1iznA1 LYS 273 HB2 -0.65 -0.05 0.09 -0.04 1.87 1.22 1iznA1 LYS 273 HB3 -0.35 0.18 0.17 -0.04 1.79 1.74 1iznA1 LYS 273 HG2 -0.36 0.06 -0.15 -0.04 1.46 0.97 1iznA1 LYS 273 HG3 -1.44 -0.04 0.08 -0.04 1.46 0.02 1iznA1 LYS 273 HD2 -0.29 -0.02 0.03 -0.04 1.69 1.36 1iznA1 LYS 273 HD3 -0.24 0.03 -0.01 -0.04 1.68 1.42 1iznA1 LYS 273 HE2 -0.19 0.02 0.01 -0.04 2.99 2.79 1iznA1 LYS 273 HE3 -0.42 0.00 0.01 -0.04 2.99 2.54 1iznA1 ILE 274 H -0.11 0.24 -0.13 -0.55 8.25 7.70 1iznA1 ILE 274 HA -0.05 0.11 0.48 -0.75 4.18 3.96 1iznA1 ILE 274 HB -0.09 0.00 0.12 -0.04 1.89 1.88 1iznA1 ILE 274 HG12 -0.21 0.04 0.02 -0.04 1.49 1.29 1iznA1 ILE 274 HG13 -0.35 0.01 -0.02 -0.04 1.21 0.81 1iznA1 ILE 274 HG23 0.00 0.01 -0.14 -0.04 0.93 0.75 1iznA1 ILE 274 HD13 -0.73 -0.02 -0.04 -0.04 0.88 0.05 1iznA1 LEU 275 H 0.12 0.37 -0.27 -0.55 8.37 8.04 1iznA1 LEU 275 HA 0.10 0.10 0.47 -0.75 4.35 4.28 1iznA1 LEU 275 HB2 0.13 0.04 0.11 -0.04 1.64 1.89 1iznA1 LEU 275 HB3 0.10 -0.04 0.14 -0.04 1.64 1.79 1iznA1 LEU 275 HG 0.24 0.02 0.03 -0.04 1.64 1.89 1iznA1 LEU 275 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.95 1iznA1 LEU 275 HD23 0.12 0.00 -0.01 -0.04 0.89 0.97 1iznA1 SER 276 H 0.21 0.16 -0.62 -0.55 8.46 7.66 1iznA1 SER 276 HA 0.06 0.15 0.72 -0.75 4.49 4.67 1iznA1 SER 276 HB2 -0.04 -0.06 -0.02 -0.04 3.95 3.78 1iznA1 SER 276 HB3 0.07 0.04 -0.12 -0.04 3.93 3.88 1iznA1 TYR 277 H 0.75 0.00 0.15 -0.55 8.29 8.63 1iznA1 TYR 277 HA -0.00 -0.10 0.38 -0.75 4.56 4.08 1iznA1 TYR 277 HB2 -0.02 0.23 0.24 -0.04 3.06 3.47 1iznA1 TYR 277 HB3 -0.02 -0.03 0.02 -0.04 2.98 2.91 1iznA1 TYR 277 HD2 -0.01 0.01 0.16 -0.04 7.15 7.28 1iznA1 TYR 277 HE2 0.00 0.03 -0.06 -0.04 6.85 6.78 1iznA1 LYS 278 H -0.04 0.00 0.18 -0.55 8.42 8.01 1iznA1 LYS 278 HA 0.03 0.17 0.96 -0.75 4.32 4.72 1iznA1 LYS 278 HB2 0.00 0.15 -0.06 -0.04 1.87 1.92 1iznA1 LYS 278 HB3 0.01 0.14 -0.05 -0.04 1.79 1.85 1iznA1 LYS 278 HG2 -0.03 -0.11 -0.08 -0.04 1.46 1.20 1iznA1 LYS 278 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 1iznA1 LYS 278 HD2 -0.04 0.69 0.09 -0.04 1.69 2.39 1iznA1 LYS 278 HD3 -0.09 0.00 0.18 -0.04 1.68 1.73 1iznA1 LYS 278 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.89 1iznA1 LYS 278 HE3 -0.12 -0.03 -0.07 -0.04 2.99 2.74 1iznA1 ILE 279 H 0.01 0.19 0.11 -0.55 8.25 8.02 1iznA1 ILE 279 HA 0.01 0.03 0.38 -0.75 4.18 3.84 1iznA1 ILE 279 HB 0.00 0.01 0.01 -0.04 1.89 1.87 1iznA1 ILE 279 HG12 0.00 -0.02 0.10 -0.04 1.49 1.54 1iznA1 ILE 279 HG13 -0.00 0.12 -0.01 -0.04 1.21 1.28 1iznA1 ILE 279 HG23 0.00 0.00 0.07 -0.04 0.93 0.96 1iznA1 ILE 279 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 1iznA1 GLY 280 H -0.00 0.18 -0.41 -0.55 8.43 7.65 1iznA1 GLY 280 HA2 -0.01 0.00 0.27 -0.51 4.01 3.76 1iznA1 GLY 280 HA3 -0.01 0.07 0.42 -0.51 4.01 3.98 1iznA1 LYS 281 H -0.01 0.13 -0.01 -0.55 8.42 7.97 1iznA1 LYS 281 HA -0.01 0.08 0.19 -0.75 4.32 3.83 1iznA1 LYS 281 HB2 -0.00 0.34 0.01 -0.04 1.87 2.17 1iznA1 LYS 281 HB3 -0.00 0.01 0.10 -0.04 1.79 1.86 1iznA1 LYS 281 HG2 -0.01 -0.06 -0.16 -0.04 1.46 1.19 1iznA1 LYS 281 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.35 1iznA1 LYS 281 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1iznA1 LYS 281 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1iznA1 LYS 281 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1iznA1 LYS 281 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93