============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 6 0.840 -15.928 9.309 19.463 -99.200 -91.000 PHE 9 1.000 -21.011 19.373 27.452 -99.200 -91.000 TRP 14 1.040 -21.630 16.707 34.141 -99.200 -91.000 TRP6 14 1.020 -22.640 18.015 35.822 -99.200 -91.000 PHE 39 1.000 -20.782 7.705 20.075 -99.200 -91.000 PHE 43 1.000 -16.238 3.789 21.613 -99.200 -91.000 PHE 51 1.000 -9.221 7.236 25.744 -99.200 -91.000 TYR 57 0.840 -7.870 0.346 25.828 -99.200 -91.000 TYR 66 0.840 -7.221 2.441 37.013 -99.200 -91.000 TYR 67 0.840 -6.609 4.164 29.077 -99.200 -91.000 TRP 96 1.040 -15.926 6.914 51.796 -99.200 -91.000 TRP6 96 1.020 -17.910 7.680 52.831 -99.200 -91.000 TYR 121 0.840 -45.285 9.236 42.910 -99.200 -91.000 PHE 139 1.000 -21.822 9.787 50.492 -99.200 -91.000 TYR 146 0.840 -12.449 11.695 59.399 -99.200 -91.000 TYR 148 0.840 -10.971 17.305 50.447 -99.200 -91.000 PHE 165 1.000 -24.428 13.419 48.136 -99.200 -91.000 TYR 168 0.840 -30.161 11.535 45.162 -99.200 -91.000 PHE 169 1.000 -26.416 18.689 47.328 -99.200 -91.000 PHE 173 1.000 -30.149 15.366 48.673 -99.200 -91.000 TRP 177 1.040 -31.348 16.692 52.297 -99.200 -91.000 TRP6 177 1.020 -29.060 16.897 51.773 -99.200 -91.000 HIS 181 0.900 -28.906 15.494 56.055 -99.200 -91.000 TRP 187 1.040 -17.583 15.962 49.805 -99.200 -91.000 TRP6 187 1.020 -19.381 15.148 48.489 -99.200 -91.000 PHE 188 1.000 -22.809 19.442 45.147 -99.200 -91.000 PHE 196 1.000 -9.271 17.416 39.958 -99.200 -91.000 TYR 201 0.840 -21.131 20.435 39.784 -99.200 -91.000 PHE 204 1.000 -26.134 22.461 41.507 -99.200 -91.000 PHE 206 1.000 -26.605 23.858 45.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhyA1 SER 2 HA 0.03 -0.07 0.25 -0.75 4.49 3.94 1nhyA1 SER 2 HB2 0.03 -0.03 0.02 -0.04 3.95 3.93 1nhyA1 SER 2 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 1nhyA1 GLN 3 H 0.06 0.39 0.18 -0.55 8.47 8.55 1nhyA1 GLN 3 HA 0.12 0.07 0.58 -0.75 4.36 4.38 1nhyA1 GLN 3 HB2 0.11 0.07 -0.20 -0.04 2.15 2.08 1nhyA1 GLN 3 HB3 0.17 -0.03 0.04 -0.04 2.02 2.16 1nhyA1 GLN 3 HG2 0.07 0.01 -0.00 -0.04 2.40 2.43 1nhyA1 GLN 3 HG3 0.05 -0.00 0.07 -0.04 2.39 2.47 1nhyA1 GLN 3 HE21 0.00 0.22 0.04 -0.04 6.97 7.19 1nhyA1 GLN 3 HE22 0.03 -0.03 0.03 -0.04 7.69 7.67 1nhyA1 GLY 4 H 0.05 0.12 -0.31 -0.55 8.43 7.75 1nhyA1 GLY 4 HA2 -0.08 0.01 0.37 -0.51 4.01 3.81 1nhyA1 GLY 4 HA3 -0.05 0.22 1.03 -0.51 4.01 4.71 1nhyA1 THR 5 H -0.46 0.75 0.40 -0.55 8.28 8.41 1nhyA1 THR 5 HA -0.11 0.19 1.11 -0.75 4.39 4.83 1nhyA1 THR 5 HB -0.29 -0.02 0.08 -0.04 4.32 4.04 1nhyA1 THR 5 HG23 -0.49 -0.01 -0.24 -0.04 1.22 0.44 1nhyA1 LEU 6 H -0.08 1.11 0.31 -0.55 8.37 9.16 1nhyA1 LEU 6 HA 0.09 0.27 1.16 -0.75 4.35 5.12 1nhyA1 LEU 6 HB2 0.30 -0.01 -0.14 -0.04 1.64 1.75 1nhyA1 LEU 6 HB3 0.07 0.04 0.04 -0.04 1.64 1.75 1nhyA1 LEU 6 HG 0.01 -0.06 -0.20 -0.04 1.64 1.35 1nhyA1 LEU 6 HD13 0.11 0.04 -0.22 -0.04 0.93 0.82 1nhyA1 LEU 6 HD23 0.05 -0.02 -0.22 -0.04 0.89 0.67 1nhyA1 TYR 7 H 0.04 0.50 0.20 -0.55 8.29 8.48 1nhyA1 TYR 7 HA -0.08 0.08 0.53 -0.75 4.56 4.34 1nhyA1 TYR 7 HB2 -0.05 0.03 0.22 -0.04 3.06 3.22 1nhyA1 TYR 7 HB3 -0.23 -0.08 -0.04 -0.04 2.98 2.59 1nhyA1 TYR 7 HD2 -0.01 0.02 -0.20 -0.04 7.15 6.92 1nhyA1 TYR 7 HE2 0.19 0.05 -0.14 -0.04 6.85 6.90 1nhyA1 ALA 8 H -0.06 0.94 0.49 -0.55 8.40 9.23 1nhyA1 ALA 8 HA -0.06 -0.08 0.72 -0.75 4.34 4.16 1nhyA1 ALA 8 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.28 1nhyA1 ASN 9 H -0.07 0.05 0.08 -0.55 8.53 8.05 1nhyA1 ASN 9 HA 0.01 0.11 0.65 -0.75 4.76 4.77 1nhyA1 ASN 9 HB2 0.09 -0.02 0.16 -0.04 2.88 3.07 1nhyA1 ASN 9 HB3 -0.04 -0.00 0.10 -0.04 2.79 2.81 1nhyA1 ASN 9 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 1nhyA1 ASN 9 HD22 0.00 0.03 -0.01 -0.04 7.74 7.71 1nhyA1 PHE 10 H 0.30 0.15 0.04 -0.55 8.34 8.27 1nhyA1 PHE 10 HA 0.17 0.26 0.91 -0.75 4.62 5.21 1nhyA1 PHE 10 HB2 0.05 -0.04 0.18 -0.04 3.15 3.31 1nhyA1 PHE 10 HB3 0.12 0.05 0.11 -0.04 3.06 3.30 1nhyA1 PHE 10 HD2 -0.07 -0.06 -0.06 -0.04 7.28 7.05 1nhyA1 PHE 10 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.21 1nhyA1 PHE 10 HZ -0.05 0.01 -0.06 -0.04 7.32 7.18 1nhyA1 ARG 11 H 0.16 0.30 -0.09 -0.55 8.46 8.27 1nhyA1 ARG 11 HA 0.09 0.23 0.80 -0.75 4.34 4.70 1nhyA1 ARG 11 HB2 0.03 -0.03 -0.05 -0.04 1.90 1.82 1nhyA1 ARG 11 HB3 -0.03 -0.10 -0.05 -0.04 1.80 1.58 1nhyA1 ARG 11 HG2 -0.02 0.01 0.10 -0.04 1.67 1.72 1nhyA1 ARG 11 HG3 0.04 0.08 -0.01 -0.04 1.67 1.73 1nhyA1 ARG 11 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1nhyA1 ARG 11 HD3 -0.01 0.01 0.02 -0.04 3.22 3.19 1nhyA1 ILE 12 H -0.30 0.23 0.14 -0.55 8.25 7.78 1nhyA1 ILE 12 HA -1.94 0.11 0.39 -0.75 4.18 1.99 1nhyA1 ILE 12 HB -0.36 -0.04 0.17 -0.04 1.89 1.62 1nhyA1 ILE 12 HG12 -0.64 -0.03 0.13 -0.04 1.49 0.92 1nhyA1 ILE 12 HG13 -0.47 0.03 0.11 -0.04 1.21 0.84 1nhyA1 ILE 12 HG23 -0.40 0.03 -0.16 -0.04 0.93 0.37 1nhyA1 ILE 12 HD13 -2.06 0.04 0.09 -0.04 0.88 -1.09 1nhyA1 ARG 13 H -0.15 0.10 -0.22 -0.55 8.46 7.64 1nhyA1 ARG 13 HA -0.05 0.07 0.36 -0.75 4.34 3.97 1nhyA1 ARG 13 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.01 1nhyA1 ARG 13 HB3 -0.05 0.02 0.12 -0.04 1.80 1.85 1nhyA1 ARG 13 HG2 -0.04 -0.13 -0.07 -0.04 1.67 1.39 1nhyA1 ARG 13 HG3 -0.01 0.04 -0.26 -0.04 1.67 1.40 1nhyA1 ARG 13 HD2 -0.00 0.06 0.15 -0.04 3.22 3.38 1nhyA1 ARG 13 HD3 -0.02 -0.02 0.07 -0.04 3.22 3.21 1nhyA1 THR 14 H 0.03 0.67 -0.54 -0.55 8.28 7.88 1nhyA1 THR 14 HA 0.05 0.13 0.83 -0.75 4.39 4.65 1nhyA1 THR 14 HB 0.12 0.02 0.11 -0.04 4.32 4.53 1nhyA1 THR 14 HG23 -0.09 0.12 -0.07 -0.04 1.22 1.14 1nhyA1 TRP 15 H 0.32 0.40 0.03 -0.55 7.97 8.17 1nhyA1 TRP 15 HA -0.05 0.04 0.35 -0.75 4.62 4.22 1nhyA1 TRP 15 HB2 0.02 0.06 0.23 -0.04 3.23 3.51 1nhyA1 TRP 15 HB3 0.02 0.02 0.03 -0.04 3.23 3.26 1nhyA1 TRP 15 HD1 -0.04 -0.05 -0.11 -0.04 7.22 6.98 1nhyA1 TRP 15 HE1 0.05 -0.05 -0.41 -0.04 10.20 9.75 1nhyA1 TRP 15 HE3 -0.17 -0.01 -0.03 -0.04 7.59 7.34 1nhyA1 TRP 15 HZ2 -0.04 -0.02 -0.04 -0.04 7.44 7.30 1nhyA1 TRP 15 HZ3 -1.53 0.00 -0.09 -0.04 7.13 5.47 1nhyA1 TRP 15 HH2 -0.24 -0.01 -0.03 -0.04 7.19 6.87 1nhyA1 VAL 16 H 0.23 0.15 -0.09 -0.55 8.24 7.99 1nhyA1 VAL 16 HA 0.18 0.10 0.31 -0.75 4.13 3.98 1nhyA1 VAL 16 HB 0.12 0.04 0.04 -0.04 2.12 2.27 1nhyA1 VAL 16 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1nhyA1 VAL 16 HG23 0.16 -0.01 -0.11 -0.04 0.95 0.95 1nhyA1 PRO 17 HA 0.06 0.01 0.34 -0.51 4.44 4.35 1nhyA1 PRO 17 HB2 0.04 0.11 0.04 -0.04 2.28 2.43 1nhyA1 PRO 17 HB3 0.05 0.01 -0.03 -0.04 2.02 2.00 1nhyA1 PRO 17 HG2 0.06 0.10 0.12 -0.04 2.03 2.26 1nhyA1 PRO 17 HG3 0.07 -0.04 0.04 -0.04 2.03 2.05 1nhyA1 PRO 17 HD2 0.10 0.08 -0.48 -0.04 3.68 3.35 1nhyA1 PRO 17 HD3 0.09 -0.01 0.01 -0.04 3.65 3.70 1nhyA1 ARG 18 H 0.05 0.61 -0.19 -0.55 8.46 8.37 1nhyA1 ARG 18 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 1nhyA1 ARG 18 HB2 -0.10 0.02 0.08 -0.04 1.90 1.86 1nhyA1 ARG 18 HB3 -0.05 0.12 0.14 -0.04 1.80 1.97 1nhyA1 ARG 18 HG2 -0.07 -0.02 -0.20 -0.04 1.67 1.35 1nhyA1 ARG 18 HG3 -0.09 -0.04 0.02 -0.04 1.67 1.52 1nhyA1 ARG 18 HD2 -0.27 0.00 -0.08 -0.04 3.22 2.83 1nhyA1 ARG 18 HD3 -0.13 -0.04 -0.08 -0.04 3.22 2.94 1nhyA1 GLY 19 H 0.07 0.73 0.05 -0.55 8.43 8.74 1nhyA1 GLY 19 HA2 0.01 -0.06 0.46 -0.51 4.01 3.91 1nhyA1 GLY 19 HA3 0.10 0.47 0.48 -0.51 4.01 4.56 1nhyA1 LEU 20 H 0.10 0.76 -0.15 -0.55 8.37 8.54 1nhyA1 LEU 20 HA 0.19 -0.08 0.33 -0.75 4.35 4.03 1nhyA1 LEU 20 HB2 0.07 0.21 0.14 -0.04 1.64 2.02 1nhyA1 LEU 20 HB3 0.07 -0.05 -0.11 -0.04 1.64 1.51 1nhyA1 LEU 20 HG 0.12 0.09 -0.06 -0.04 1.64 1.76 1nhyA1 LEU 20 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.85 1nhyA1 LEU 20 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.90 1nhyA1 VAL 21 H 0.04 0.52 -0.19 -0.55 8.24 8.07 1nhyA1 VAL 21 HA 0.03 -0.06 0.39 -0.75 4.13 3.73 1nhyA1 VAL 21 HB 0.01 0.10 0.14 -0.04 2.12 2.33 1nhyA1 VAL 21 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1nhyA1 VAL 21 HG23 0.05 0.10 -0.01 -0.04 0.95 1.05 1nhyA1 LYS 22 H -0.00 0.46 -0.08 -0.55 8.42 8.24 1nhyA1 LYS 22 HA -0.03 0.02 0.40 -0.75 4.32 3.96 1nhyA1 LYS 22 HB2 -0.05 0.06 0.24 -0.04 1.87 2.07 1nhyA1 LYS 22 HB3 -0.05 -0.06 0.07 -0.04 1.79 1.71 1nhyA1 LYS 22 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 1nhyA1 LYS 22 HG3 -0.02 0.36 0.16 -0.04 1.46 1.92 1nhyA1 LYS 22 HD2 -0.03 -0.03 -0.10 -0.04 1.69 1.49 1nhyA1 LYS 22 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1nhyA1 LYS 22 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1nhyA1 LYS 22 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1nhyA1 ALA 23 H -0.08 0.67 0.08 -0.55 8.40 8.52 1nhyA1 ALA 23 HA -0.19 -0.02 0.31 -0.75 4.34 3.68 1nhyA1 ALA 23 HB3 -0.46 -0.02 -0.11 -0.04 1.41 0.79 1nhyA1 LEU 24 H -0.00 0.69 -0.21 -0.55 8.37 8.29 1nhyA1 LEU 24 HA -0.00 0.02 0.63 -0.75 4.35 4.24 1nhyA1 LEU 24 HB2 0.02 0.21 0.09 -0.04 1.64 1.92 1nhyA1 LEU 24 HB3 0.01 -0.11 0.12 -0.04 1.64 1.62 1nhyA1 LEU 24 HG 0.13 -0.02 0.02 -0.04 1.64 1.72 1nhyA1 LEU 24 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1nhyA1 LEU 24 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 1nhyA1 LYS 25 H -0.03 0.50 -0.48 -0.55 8.42 7.85 1nhyA1 LYS 25 HA -0.02 0.09 0.40 -0.75 4.32 4.04 1nhyA1 LYS 25 HB2 -0.02 0.09 -0.09 -0.04 1.87 1.82 1nhyA1 LYS 25 HB3 -0.01 -0.12 0.23 -0.04 1.79 1.85 1nhyA1 LYS 25 HG2 -0.03 0.13 0.07 -0.04 1.46 1.58 1nhyA1 LYS 25 HG3 -0.04 0.02 -0.12 -0.04 1.46 1.28 1nhyA1 LYS 25 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1nhyA1 LYS 25 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1nhyA1 LYS 25 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1nhyA1 LYS 25 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1nhyA1 LEU 26 H 0.01 0.32 -0.08 -0.55 8.37 8.08 1nhyA1 LEU 26 HA 0.01 0.05 0.39 -0.75 4.35 4.04 1nhyA1 LEU 26 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 1nhyA1 LEU 26 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.55 1nhyA1 LEU 26 HG 0.01 0.03 -0.10 -0.04 1.64 1.53 1nhyA1 LEU 26 HD13 0.00 -0.00 -0.18 -0.04 0.93 0.71 1nhyA1 LEU 26 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1nhyA1 ASP 27 H 0.04 0.13 0.10 -0.55 8.40 8.13 1nhyA1 ASP 27 HA 0.02 0.17 0.51 -0.75 4.63 4.58 1nhyA1 ASP 27 HB2 0.02 0.05 0.17 -0.04 2.71 2.91 1nhyA1 ASP 27 HB3 0.04 -0.12 0.23 -0.04 2.70 2.81 1nhyA1 VAL 28 H 0.06 0.40 -0.92 -0.55 8.24 7.23 1nhyA1 VAL 28 HA 0.10 0.32 0.78 -0.75 4.13 4.58 1nhyA1 VAL 28 HB 0.12 -0.03 -0.13 -0.04 2.12 2.03 1nhyA1 VAL 28 HG13 0.31 0.01 -0.48 -0.04 0.97 0.76 1nhyA1 VAL 28 HG23 0.20 -0.02 -0.34 -0.04 0.95 0.75 1nhyA1 LYS 29 H 0.01 0.66 0.35 -0.55 8.42 8.89 1nhyA1 LYS 29 HA -0.01 0.08 0.59 -0.75 4.32 4.22 1nhyA1 LYS 29 HB2 -0.03 0.04 0.05 -0.04 1.87 1.89 1nhyA1 LYS 29 HB3 -0.07 -0.02 0.16 -0.04 1.79 1.82 1nhyA1 LYS 29 HG2 -0.11 -0.08 -0.55 -0.04 1.46 0.69 1nhyA1 LYS 29 HG3 -0.05 0.05 -0.10 -0.04 1.46 1.32 1nhyA1 LYS 29 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.57 1nhyA1 LYS 29 HD3 -0.11 -0.05 -0.12 -0.04 1.68 1.37 1nhyA1 LYS 29 HE2 -0.07 -0.03 -0.17 -0.04 2.99 2.68 1nhyA1 LYS 29 HE3 -0.03 0.03 -0.08 -0.04 2.99 2.87 1nhyA1 VAL 30 H -0.02 0.20 0.21 -0.55 8.24 8.08 1nhyA1 VAL 30 HA -0.06 0.25 0.99 -0.75 4.13 4.56 1nhyA1 VAL 30 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 1nhyA1 VAL 30 HG13 -0.08 0.01 0.01 -0.04 0.97 0.87 1nhyA1 VAL 30 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.87 1nhyA1 VAL 31 H -0.10 0.59 0.31 -0.55 8.24 8.49 1nhyA1 VAL 31 HA -0.03 0.15 0.79 -0.75 4.13 4.28 1nhyA1 VAL 31 HB -0.14 -0.04 -0.22 -0.04 2.12 1.68 1nhyA1 VAL 31 HG13 0.02 0.03 -0.06 -0.04 0.97 0.91 1nhyA1 VAL 31 HG23 -0.13 0.03 -0.47 -0.04 0.95 0.35 1nhyA1 THR 32 H 0.01 0.14 0.15 -0.55 8.28 8.03 1nhyA1 THR 32 HA -0.06 0.29 0.74 -0.75 4.39 4.61 1nhyA1 THR 32 HB 0.07 0.20 0.05 -0.04 4.32 4.60 1nhyA1 THR 32 HG23 0.06 -0.04 0.06 -0.04 1.22 1.26 1nhyA1 PRO 33 HA -0.29 0.11 0.23 -0.51 4.44 3.98 1nhyA1 PRO 33 HB2 -0.21 -0.00 0.01 -0.04 2.28 2.04 1nhyA1 PRO 33 HB3 -0.53 0.09 -0.02 -0.04 2.02 1.52 1nhyA1 PRO 33 HG2 -0.45 0.08 -0.04 -0.04 2.03 1.58 1nhyA1 PRO 33 HG3 -1.34 0.11 -0.08 -0.04 2.03 0.69 1nhyA1 PRO 33 HD2 -0.15 0.06 0.08 -0.04 3.68 3.63 1nhyA1 PRO 33 HD3 -0.23 0.16 -0.04 -0.04 3.65 3.50 1nhyA1 ASP 34 H -0.05 0.12 -0.27 -0.55 8.40 7.65 1nhyA1 ASP 34 HA 0.00 0.07 0.35 -0.75 4.63 4.30 1nhyA1 ASP 34 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 1nhyA1 ASP 34 HB3 0.01 0.06 0.01 -0.04 2.70 2.73 1nhyA1 ALA 35 H 0.01 0.24 -0.38 -0.55 8.40 7.73 1nhyA1 ALA 35 HA 0.02 0.09 0.50 -0.75 4.34 4.19 1nhyA1 ALA 35 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 1nhyA1 ALA 36 H 0.05 0.40 -0.48 -0.55 8.40 7.82 1nhyA1 ALA 36 HA 0.07 0.03 0.42 -0.75 4.34 4.11 1nhyA1 ALA 36 HB3 0.12 0.05 -0.01 -0.04 1.41 1.53 1nhyA1 ALA 37 H 0.06 0.23 0.11 -0.55 8.40 8.26 1nhyA1 ALA 37 HA 0.16 0.06 0.66 -0.75 4.34 4.47 1nhyA1 ALA 37 HB3 0.08 0.04 0.04 -0.04 1.41 1.52 1nhyA1 GLU 38 H 0.07 0.13 -0.11 -0.55 8.60 8.15 1nhyA1 GLU 38 HA 0.04 0.12 0.42 -0.75 4.29 4.11 1nhyA1 GLU 38 HB2 0.05 0.03 -0.04 -0.04 2.09 2.09 1nhyA1 GLU 38 HB3 0.03 0.05 0.06 -0.04 1.99 2.10 1nhyA1 GLU 38 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1nhyA1 GLU 38 HG3 0.04 -0.12 0.07 -0.04 2.34 2.29 1nhyA1 GLN 39 H 0.12 0.11 -0.50 -0.55 8.47 7.66 1nhyA1 GLN 39 HA 0.07 0.19 0.72 -0.75 4.36 4.59 1nhyA1 GLN 39 HB2 0.19 -0.01 -0.00 -0.04 2.15 2.29 1nhyA1 GLN 39 HB3 0.36 0.06 -0.14 -0.04 2.02 2.26 1nhyA1 GLN 39 HG2 0.09 -0.03 -0.11 -0.04 2.40 2.30 1nhyA1 GLN 39 HG3 0.12 0.03 -0.06 -0.04 2.39 2.43 1nhyA1 GLN 39 HE21 0.04 0.03 -0.05 -0.04 6.97 6.95 1nhyA1 GLN 39 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.64 1nhyA1 PHE 40 H 0.16 0.24 0.00 -0.55 8.34 8.19 1nhyA1 PHE 40 HA -0.96 0.08 0.33 -0.75 4.62 3.32 1nhyA1 PHE 40 HB2 -0.31 0.07 0.08 -0.04 3.15 2.95 1nhyA1 PHE 40 HB3 -0.14 -0.03 0.17 -0.04 3.06 3.02 1nhyA1 PHE 40 HD2 -0.73 -0.00 -0.06 -0.04 7.28 6.44 1nhyA1 PHE 40 HE2 -0.22 0.10 -0.09 -0.04 7.38 7.13 1nhyA1 PHE 40 HZ -0.11 0.08 -0.59 -0.04 7.32 6.66 1nhyA1 ALA 41 H 0.01 0.48 -0.24 -0.55 8.40 8.10 1nhyA1 ALA 41 HA -0.25 0.10 0.25 -0.75 4.34 3.68 1nhyA1 ALA 41 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 1nhyA1 ARG 42 H -0.05 0.15 -0.38 -0.55 8.46 7.63 1nhyA1 ARG 42 HA -0.07 0.02 0.33 -0.75 4.34 3.86 1nhyA1 ARG 42 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.92 1nhyA1 ARG 42 HB3 -0.01 0.05 0.14 -0.04 1.80 1.94 1nhyA1 ARG 42 HG2 -0.04 0.06 -0.35 -0.04 1.67 1.30 1nhyA1 ARG 42 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.56 1nhyA1 ARG 42 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 1nhyA1 ARG 42 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1nhyA1 ASP 43 H -0.12 0.36 -0.42 -0.55 8.40 7.67 1nhyA1 ASP 43 HA -0.25 0.10 0.62 -0.75 4.63 4.35 1nhyA1 ASP 43 HB2 0.11 0.02 0.01 -0.04 2.71 2.81 1nhyA1 ASP 43 HB3 -0.15 -0.02 -0.03 -0.04 2.70 2.46 1nhyA1 PHE 44 H -0.26 0.51 -0.19 -0.55 8.34 7.84 1nhyA1 PHE 44 HA -0.22 0.17 0.84 -0.75 4.62 4.65 1nhyA1 PHE 44 HB2 -0.95 0.07 0.17 -0.04 3.15 2.40 1nhyA1 PHE 44 HB3 -0.36 -0.18 0.14 -0.04 3.06 2.62 1nhyA1 PHE 44 HD2 -0.24 -0.05 -0.10 -0.04 7.28 6.84 1nhyA1 PHE 44 HE2 0.06 -0.03 -0.13 -0.04 7.38 7.24 1nhyA1 PHE 44 HZ -0.01 0.39 0.00 -0.04 7.32 7.67 1nhyA1 PRO 45 HA -0.13 0.07 0.43 -0.51 4.44 4.30 1nhyA1 PRO 45 HB2 -0.09 -0.04 -0.00 -0.04 2.28 2.11 1nhyA1 PRO 45 HB3 -0.08 -0.02 0.08 -0.04 2.02 1.97 1nhyA1 PRO 45 HG2 -0.11 -0.01 0.02 -0.04 2.03 1.88 1nhyA1 PRO 45 HG3 -0.12 0.15 0.05 -0.04 2.03 2.07 1nhyA1 PRO 45 HD2 -0.19 0.06 0.00 -0.04 3.68 3.50 1nhyA1 PRO 45 HD3 -0.23 0.21 -0.56 -0.04 3.65 3.03 1nhyA1 LEU 46 H -0.07 0.06 -0.67 -0.55 8.37 7.14 1nhyA1 LEU 46 HA -0.03 0.12 0.56 -0.75 4.35 4.25 1nhyA1 LEU 46 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.52 1nhyA1 LEU 46 HB3 -0.00 -0.00 0.09 -0.04 1.64 1.68 1nhyA1 LEU 46 HG -0.04 -0.03 -0.06 -0.04 1.64 1.47 1nhyA1 LEU 46 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1nhyA1 LEU 46 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1nhyA1 LYS 47 H -0.21 0.93 -0.14 -0.55 8.42 8.44 1nhyA1 LYS 47 HA -0.63 0.06 0.26 -0.75 4.32 3.26 1nhyA1 LYS 47 HB2 0.04 0.05 -0.15 -0.04 1.87 1.78 1nhyA1 LYS 47 HB3 0.25 -0.11 0.11 -0.04 1.79 2.01 1nhyA1 LYS 47 HG2 -0.10 -0.05 -0.06 -0.04 1.46 1.21 1nhyA1 LYS 47 HG3 -0.08 0.16 -0.14 -0.04 1.46 1.35 1nhyA1 LYS 47 HD2 0.03 0.02 -0.06 -0.04 1.69 1.63 1nhyA1 LYS 47 HD3 0.09 -0.08 -0.03 -0.04 1.68 1.63 1nhyA1 LYS 47 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1nhyA1 LYS 47 HE3 -0.01 0.07 -0.02 -0.04 2.99 2.99 1nhyA1 LYS 48 H -0.02 0.05 -0.29 -0.55 8.42 7.61 1nhyA1 LYS 48 HA 0.11 0.14 0.85 -0.75 4.32 4.66 1nhyA1 LYS 48 HB2 0.04 0.12 -0.04 -0.04 1.87 1.94 1nhyA1 LYS 48 HB3 0.04 -0.07 -0.06 -0.04 1.79 1.67 1nhyA1 LYS 48 HG2 0.04 0.06 -0.09 -0.04 1.46 1.43 1nhyA1 LYS 48 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1nhyA1 LYS 48 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.63 1nhyA1 LYS 48 HD3 0.04 -0.01 -0.12 -0.04 1.68 1.54 1nhyA1 LYS 48 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 1nhyA1 LYS 48 HE3 0.02 0.01 -0.16 -0.04 2.99 2.82 1nhyA1 VAL 49 H 0.06 0.22 0.17 -0.55 8.24 8.13 1nhyA1 VAL 49 HA 0.02 0.19 0.61 -0.75 4.13 4.19 1nhyA1 VAL 49 HB 0.01 -0.02 -0.08 -0.04 2.12 1.99 1nhyA1 VAL 49 HG13 -0.02 -0.06 -0.10 -0.04 0.97 0.75 1nhyA1 VAL 49 HG23 -0.06 0.08 -0.13 -0.04 0.95 0.80 1nhyA1 PRO 50 HA -0.00 0.19 0.47 -0.51 4.44 4.59 1nhyA1 PRO 50 HB2 0.03 -0.02 -0.12 -0.04 2.28 2.13 1nhyA1 PRO 50 HB3 0.03 0.09 0.01 -0.04 2.02 2.11 1nhyA1 PRO 50 HG2 0.03 0.14 0.08 -0.04 2.03 2.24 1nhyA1 PRO 50 HG3 0.01 -0.02 -0.09 -0.04 2.03 1.90 1nhyA1 PRO 50 HD2 0.02 -0.11 0.30 -0.04 3.68 3.85 1nhyA1 PRO 50 HD3 0.01 0.12 0.26 -0.04 3.65 4.00 1nhyA1 ALA 51 H -0.02 0.59 0.27 -0.55 8.40 8.69 1nhyA1 ALA 51 HA -0.27 0.22 1.02 -0.75 4.34 4.55 1nhyA1 ALA 51 HB3 -1.11 0.05 0.10 -0.04 1.41 0.40 1nhyA1 PHE 52 H 0.15 0.70 0.35 -0.55 8.34 8.99 1nhyA1 PHE 52 HA 0.04 0.32 1.31 -0.75 4.62 5.53 1nhyA1 PHE 52 HB2 0.00 -0.07 -0.11 -0.04 3.15 2.93 1nhyA1 PHE 52 HB3 -0.06 -0.04 -0.01 -0.04 3.06 2.92 1nhyA1 PHE 52 HD2 -0.08 -0.05 -0.30 -0.04 7.28 6.81 1nhyA1 PHE 52 HE2 0.10 -0.04 -0.28 -0.04 7.38 7.13 1nhyA1 PHE 52 HZ 0.20 0.38 0.00 -0.04 7.32 7.86 1nhyA1 VAL 53 H -1.12 0.58 0.32 -0.55 8.24 7.46 1nhyA1 VAL 53 HA -0.16 0.41 1.09 -0.75 4.13 4.72 1nhyA1 VAL 53 HB -0.13 -0.16 0.18 -0.04 2.12 1.97 1nhyA1 VAL 53 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.82 1nhyA1 VAL 53 HG23 0.39 -0.00 -0.22 -0.04 0.95 1.07 1nhyA1 GLY 54 H 0.01 0.47 0.19 -0.55 8.43 8.55 1nhyA1 GLY 54 HA2 -0.04 0.17 0.87 -0.51 4.01 4.50 1nhyA1 GLY 54 HA3 0.32 0.06 0.34 -0.51 4.01 4.22 1nhyA1 PRO 55 HA 0.04 0.03 0.46 -0.51 4.44 4.46 1nhyA1 PRO 55 HB2 0.07 0.01 -0.00 -0.04 2.28 2.32 1nhyA1 PRO 55 HB3 0.05 -0.01 0.15 -0.04 2.02 2.16 1nhyA1 PRO 55 HG2 0.08 0.06 0.11 -0.04 2.03 2.24 1nhyA1 PRO 55 HG3 0.06 0.19 0.13 -0.04 2.03 2.37 1nhyA1 PRO 55 HD2 0.18 0.09 0.15 -0.04 3.68 4.05 1nhyA1 PRO 55 HD3 0.15 0.22 -0.03 -0.04 3.65 3.95 1nhyA1 LYS 56 H 0.04 0.15 0.17 -0.55 8.42 8.22 1nhyA1 LYS 56 HA 0.04 0.00 0.33 -0.75 4.32 3.94 1nhyA1 LYS 56 HB2 0.08 0.26 0.06 -0.04 1.87 2.22 1nhyA1 LYS 56 HB3 0.05 -0.01 0.16 -0.04 1.79 1.95 1nhyA1 LYS 56 HG2 0.05 -0.07 -0.21 -0.04 1.46 1.18 1nhyA1 LYS 56 HG3 0.04 0.03 -0.09 -0.04 1.46 1.40 1nhyA1 LYS 56 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 1nhyA1 LYS 56 HD3 0.03 -0.02 0.06 -0.04 1.68 1.70 1nhyA1 LYS 56 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1nhyA1 LYS 56 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1nhyA1 GLY 57 H 0.05 0.06 -0.56 -0.55 8.43 7.44 1nhyA1 GLY 57 HA2 0.01 0.04 0.23 -0.51 4.01 3.77 1nhyA1 GLY 57 HA3 0.01 0.01 0.39 -0.51 4.01 3.92 1nhyA1 TYR 58 H 0.18 0.36 -0.28 -0.55 8.29 8.00 1nhyA1 TYR 58 HA 0.01 0.04 0.49 -0.75 4.56 4.35 1nhyA1 TYR 58 HB2 0.08 0.03 0.02 -0.04 3.06 3.14 1nhyA1 TYR 58 HB3 0.09 -0.10 0.06 -0.04 2.98 2.98 1nhyA1 TYR 58 HD2 0.03 -0.04 -0.06 -0.04 7.15 7.04 1nhyA1 TYR 58 HE2 -0.39 -0.05 -0.07 -0.04 6.85 6.31 1nhyA1 LYS 59 H -0.35 0.15 0.27 -0.55 8.42 7.94 1nhyA1 LYS 59 HA -0.17 0.37 1.13 -0.75 4.32 4.90 1nhyA1 LYS 59 HB2 -0.25 -0.07 0.13 -0.04 1.87 1.64 1nhyA1 LYS 59 HB3 -0.33 -0.01 0.12 -0.04 1.79 1.52 1nhyA1 LYS 59 HG2 -0.31 0.02 0.00 -0.04 1.46 1.13 1nhyA1 LYS 59 HG3 -0.19 0.07 -0.45 -0.04 1.46 0.86 1nhyA1 LYS 59 HD2 -0.29 -0.08 0.05 -0.04 1.69 1.34 1nhyA1 LYS 59 HD3 -0.71 0.21 0.12 -0.04 1.68 1.27 1nhyA1 LYS 59 HE2 -0.28 -0.08 0.03 -0.04 2.99 2.61 1nhyA1 LYS 59 HE3 -0.16 0.01 -0.01 -0.04 2.99 2.78 1nhyA1 LEU 60 H 0.15 0.53 0.35 -0.55 8.37 8.86 1nhyA1 LEU 60 HA -0.09 0.05 0.63 -0.75 4.35 4.20 1nhyA1 LEU 60 HB2 -0.44 0.11 -0.20 -0.04 1.64 1.06 1nhyA1 LEU 60 HB3 -0.07 -0.04 -0.13 -0.04 1.64 1.35 1nhyA1 LEU 60 HG 0.03 0.02 -0.27 -0.04 1.64 1.39 1nhyA1 LEU 60 HD13 0.05 -0.06 0.10 -0.04 0.93 0.98 1nhyA1 LEU 60 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 1nhyA1 THR 61 H 0.05 0.23 0.19 -0.55 8.28 8.20 1nhyA1 THR 61 HA 0.05 0.25 0.76 -0.75 4.39 4.69 1nhyA1 THR 61 HB 0.05 -0.10 0.12 -0.04 4.32 4.35 1nhyA1 THR 61 HG23 0.19 0.00 -0.14 -0.04 1.22 1.23 1nhyA1 GLU 62 H 0.03 0.21 0.04 -0.55 8.60 8.33 1nhyA1 GLU 62 HA 0.03 -0.04 0.41 -0.75 4.29 3.94 1nhyA1 GLU 62 HB2 0.04 0.28 0.48 -0.04 2.09 2.86 1nhyA1 GLU 62 HB3 0.03 -0.03 0.13 -0.04 1.99 2.07 1nhyA1 GLU 62 HG2 0.03 -0.06 -0.41 -0.04 2.34 1.87 1nhyA1 GLU 62 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 1nhyA1 ALA 63 H 0.03 0.13 0.12 -0.55 8.40 8.13 1nhyA1 ALA 63 HA 0.05 0.06 0.24 -0.75 4.34 3.92 1nhyA1 ALA 63 HB3 0.04 0.03 0.20 -0.04 1.41 1.64 1nhyA1 ALA 65 HA 0.12 -0.11 0.37 -0.75 4.34 3.97 1nhyA1 ALA 65 HB3 0.08 0.07 0.07 -0.04 1.41 1.60 1nhyA1 ILE 66 H 0.08 0.62 -0.50 -0.55 8.25 7.89 1nhyA1 ILE 66 HA 0.04 -0.03 0.31 -0.75 4.18 3.75 1nhyA1 ILE 66 HB 0.06 0.05 0.03 -0.04 1.89 1.98 1nhyA1 ILE 66 HG12 0.08 -0.04 -0.24 -0.04 1.49 1.25 1nhyA1 ILE 66 HG13 0.06 0.13 -0.31 -0.04 1.21 1.04 1nhyA1 ILE 66 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.67 1nhyA1 ILE 66 HD13 0.06 -0.01 -0.48 -0.04 0.88 0.41 1nhyA1 ASN 67 H 0.09 0.78 0.07 -0.55 8.53 8.92 1nhyA1 ASN 67 HA 0.06 0.01 0.31 -0.75 4.76 4.39 1nhyA1 ASN 67 HB2 0.10 0.04 -0.07 -0.04 2.88 2.91 1nhyA1 ASN 67 HB3 0.09 -0.03 -0.12 -0.04 2.79 2.68 1nhyA1 ASN 67 HD21 0.08 -0.03 0.01 -0.04 7.03 7.05 1nhyA1 ASN 67 HD22 0.08 -0.00 -0.02 -0.04 7.74 7.76 1nhyA1 TYR 68 H 0.22 0.20 -0.32 -0.55 8.29 7.84 1nhyA1 TYR 68 HA 0.03 -0.02 0.33 -0.75 4.56 4.15 1nhyA1 TYR 68 HB2 0.05 -0.06 0.03 -0.04 3.06 3.04 1nhyA1 TYR 68 HB3 0.07 0.18 0.10 -0.04 2.98 3.29 1nhyA1 TYR 68 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 1nhyA1 TYR 68 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 1nhyA1 TYR 69 H 0.28 0.66 -0.11 -0.55 8.29 8.57 1nhyA1 TYR 69 HA -0.10 -0.01 0.34 -0.75 4.56 4.04 1nhyA1 TYR 69 HB2 0.09 0.05 0.03 -0.04 3.06 3.19 1nhyA1 TYR 69 HB3 -0.13 0.06 0.11 -0.04 2.98 2.97 1nhyA1 TYR 69 HD2 -0.18 0.00 -0.18 -0.04 7.15 6.75 1nhyA1 TYR 69 HE2 -0.08 0.02 -0.08 -0.04 6.85 6.66 1nhyA1 LEU 70 H 0.04 0.84 -0.04 -0.55 8.37 8.67 1nhyA1 LEU 70 HA -0.08 -0.01 0.29 -0.75 4.35 3.79 1nhyA1 LEU 70 HB2 -0.00 0.06 0.09 -0.04 1.64 1.75 1nhyA1 LEU 70 HB3 -0.01 -0.05 -0.10 -0.04 1.64 1.43 1nhyA1 LEU 70 HG -0.10 0.13 0.01 -0.04 1.64 1.64 1nhyA1 LEU 70 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1nhyA1 LEU 70 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.60 1nhyA1 VAL 71 H -0.06 0.61 -0.15 -0.55 8.24 8.08 1nhyA1 VAL 71 HA -0.04 -0.03 0.31 -0.75 4.13 3.61 1nhyA1 VAL 71 HB -0.15 0.11 0.13 -0.04 2.12 2.16 1nhyA1 VAL 71 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.73 1nhyA1 VAL 71 HG23 -0.00 0.04 0.01 -0.04 0.95 0.96 1nhyA1 LYS 72 H -0.34 0.55 -0.19 -0.55 8.42 7.88 1nhyA1 LYS 72 HA -0.21 -0.02 0.42 -0.75 4.32 3.76 1nhyA1 LYS 72 HB2 -0.47 0.14 0.12 -0.04 1.87 1.61 1nhyA1 LYS 72 HB3 -0.30 -0.08 0.03 -0.04 1.79 1.40 1nhyA1 LYS 72 HG2 -0.87 0.12 0.05 -0.04 1.46 0.71 1nhyA1 LYS 72 HG3 -0.75 -0.09 -0.03 -0.04 1.46 0.55 1nhyA1 LYS 72 HD2 -0.18 -0.02 0.00 -0.04 1.69 1.45 1nhyA1 LYS 72 HD3 -0.23 0.01 -0.05 -0.04 1.68 1.37 1nhyA1 LYS 72 HE2 -0.26 -0.01 -0.05 -0.04 2.99 2.63 1nhyA1 LYS 72 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1nhyA1 LEU 73 H -0.24 0.46 -0.24 -0.55 8.37 7.81 1nhyA1 LEU 73 HA -0.18 -0.04 0.43 -0.75 4.35 3.80 1nhyA1 LEU 73 HB2 -0.11 0.22 0.14 -0.04 1.64 1.85 1nhyA1 LEU 73 HB3 -0.05 -0.13 -0.05 -0.04 1.64 1.37 1nhyA1 LEU 73 HG -0.46 0.05 -0.06 -0.04 1.64 1.13 1nhyA1 LEU 73 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 1nhyA1 LEU 73 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1nhyA1 SER 74 H -0.09 0.37 -0.33 -0.55 8.46 7.86 1nhyA1 SER 74 HA -0.03 -0.01 0.44 -0.75 4.49 4.13 1nhyA1 SER 74 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 1nhyA1 SER 74 HB3 -0.04 0.43 0.19 -0.04 3.93 4.47 1nhyA1 GLN 75 H -0.02 0.10 0.21 -0.55 8.47 8.22 1nhyA1 GLN 75 HA -0.03 0.23 0.78 -0.75 4.36 4.59 1nhyA1 GLN 75 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 1nhyA1 GLN 75 HB3 -0.02 -0.05 0.15 -0.04 2.02 2.07 1nhyA1 GLN 75 HG2 -0.02 0.18 -0.05 -0.04 2.40 2.47 1nhyA1 GLN 75 HG3 -0.01 0.02 0.10 -0.04 2.39 2.46 1nhyA1 GLN 75 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.89 1nhyA1 GLN 75 HE22 -0.01 0.08 0.02 -0.04 7.69 7.73 1nhyA1 ASP 76 H -0.01 0.10 -0.01 -0.55 8.40 7.93 1nhyA1 ASP 76 HA -0.01 0.02 0.50 -0.75 4.63 4.38 1nhyA1 ASP 76 HB2 -0.00 0.06 0.15 -0.04 2.71 2.88 1nhyA1 ASP 76 HB3 0.01 0.08 0.20 -0.04 2.70 2.94 1nhyA1 ASP 77 H -0.01 0.29 0.24 -0.55 8.40 8.37 1nhyA1 ASP 77 HA -0.01 0.12 0.23 -0.75 4.63 4.22 1nhyA1 ASP 77 HB2 -0.00 -0.01 0.16 -0.04 2.71 2.81 1nhyA1 ASP 77 HB3 -0.00 -0.05 -0.08 -0.04 2.70 2.52 1nhyA1 LYS 78 H 0.00 0.00 -0.29 -0.55 8.42 7.58 1nhyA1 LYS 78 HA 0.01 0.03 0.24 -0.75 4.32 3.84 1nhyA1 LYS 78 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 1nhyA1 LYS 78 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 1nhyA1 LYS 78 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1nhyA1 LYS 78 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 1nhyA1 LYS 78 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1nhyA1 LYS 78 HD3 0.00 0.06 0.01 -0.04 1.68 1.72 1nhyA1 LYS 78 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1nhyA1 LYS 78 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1nhyA1 LYS 80 HA -0.02 -0.05 0.28 -0.75 4.32 3.77 1nhyA1 LYS 80 HB2 -0.02 0.02 0.01 -0.04 1.87 1.84 1nhyA1 LYS 80 HB3 -0.04 -0.05 -0.12 -0.04 1.79 1.55 1nhyA1 LYS 80 HG2 -0.06 0.05 -0.04 -0.04 1.46 1.37 1nhyA1 LYS 80 HG3 -0.03 0.01 -0.11 -0.04 1.46 1.29 1nhyA1 LYS 80 HD2 -0.07 -0.13 -0.06 -0.04 1.69 1.39 1nhyA1 LYS 80 HD3 -0.09 0.28 0.00 -0.04 1.68 1.84 1nhyA1 LYS 80 HE2 -0.03 -0.17 -0.64 -0.04 2.99 2.10 1nhyA1 LYS 80 HE3 -0.03 -0.18 -0.20 -0.04 2.99 2.54 1nhyA1 THR 81 H -0.00 0.71 -0.60 -0.55 8.28 7.84 1nhyA1 THR 81 HA 0.01 0.10 0.08 -0.75 4.39 3.83 1nhyA1 THR 81 HB 0.01 0.18 0.04 -0.04 4.32 4.51 1nhyA1 THR 81 HG23 0.01 -0.06 -0.12 -0.04 1.22 1.01 1nhyA1 GLN 82 H 0.00 0.36 0.28 -0.55 8.47 8.57 1nhyA1 GLN 82 HA -0.00 0.06 0.63 -0.75 4.36 4.29 1nhyA1 GLN 82 HB2 0.01 0.13 0.06 -0.04 2.15 2.31 1nhyA1 GLN 82 HB3 0.00 0.01 -0.04 -0.04 2.02 1.95 1nhyA1 GLN 82 HG2 -0.06 0.04 -0.18 -0.04 2.40 2.16 1nhyA1 GLN 82 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.24 1nhyA1 GLN 82 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.87 1nhyA1 GLN 82 HE22 -0.12 0.47 -0.05 -0.04 7.69 7.94 1nhyA1 LEU 83 H -0.02 0.21 -0.14 -0.55 8.37 7.87 1nhyA1 LEU 83 HA -0.08 0.01 0.70 -0.75 4.35 4.23 1nhyA1 LEU 83 HB2 -0.03 0.15 0.12 -0.04 1.64 1.85 1nhyA1 LEU 83 HB3 -0.05 -0.08 0.01 -0.04 1.64 1.48 1nhyA1 LEU 83 HG -0.06 0.01 -0.08 -0.04 1.64 1.47 1nhyA1 LEU 83 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1nhyA1 LEU 83 HD23 -0.44 0.01 -0.15 -0.04 0.89 0.27 1nhyA1 LEU 84 H 0.00 0.66 0.05 -0.55 8.37 8.54 1nhyA1 LEU 84 HA 0.05 0.07 0.89 -0.75 4.35 4.61 1nhyA1 LEU 84 HB2 0.04 0.18 -0.01 -0.04 1.64 1.81 1nhyA1 LEU 84 HB3 0.10 -0.04 0.08 -0.04 1.64 1.75 1nhyA1 LEU 84 HG 0.02 -0.11 -0.14 -0.04 1.64 1.37 1nhyA1 LEU 84 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1nhyA1 LEU 84 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 1nhyA1 GLY 85 H 0.01 0.10 -0.38 -0.55 8.43 7.62 1nhyA1 GLY 85 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 1nhyA1 GLY 85 HA3 0.03 0.07 0.52 -0.51 4.01 4.12 1nhyA1 ALA 86 H 0.02 0.06 0.16 -0.55 8.40 8.09 1nhyA1 ALA 86 HA 0.01 0.12 0.45 -0.75 4.34 4.17 1nhyA1 ALA 86 HB3 0.02 -0.01 0.08 -0.04 1.41 1.45 1nhyA1 ASP 87 H 0.01 0.17 0.15 -0.55 8.40 8.19 1nhyA1 ASP 87 HA 0.02 0.19 0.40 -0.75 4.63 4.49 1nhyA1 ASP 87 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 1nhyA1 ASP 87 HB3 0.02 0.04 0.05 -0.04 2.70 2.76 1nhyA1 ASP 88 H 0.01 0.06 -0.11 -0.55 8.40 7.82 1nhyA1 ASP 88 HA 0.01 0.17 0.56 -0.75 4.63 4.63 1nhyA1 ASP 88 HB2 0.01 0.03 0.14 -0.04 2.71 2.86 1nhyA1 ASP 88 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 1nhyA1 ASP 89 H 0.02 0.33 -1.07 -0.55 8.40 7.12 1nhyA1 ASP 89 HA 0.02 0.20 0.91 -0.75 4.63 5.00 1nhyA1 ASP 89 HB2 0.02 0.01 -0.06 -0.04 2.71 2.65 1nhyA1 ASP 89 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 1nhyA1 LEU 90 H 0.02 0.26 -0.20 -0.55 8.37 7.90 1nhyA1 LEU 90 HA 0.02 0.14 0.38 -0.75 4.35 4.14 1nhyA1 LEU 90 HB2 0.01 0.11 0.09 -0.04 1.64 1.81 1nhyA1 LEU 90 HB3 0.01 -0.05 0.11 -0.04 1.64 1.67 1nhyA1 LEU 90 HG 0.01 -0.03 -0.17 -0.04 1.64 1.41 1nhyA1 LEU 90 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1nhyA1 LEU 90 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1nhyA1 ASN 91 H 0.02 0.13 -0.10 -0.55 8.53 8.03 1nhyA1 ASN 91 HA 0.02 0.05 0.32 -0.75 4.76 4.39 1nhyA1 ASN 91 HB2 0.02 -0.04 0.05 -0.04 2.88 2.88 1nhyA1 ASN 91 HB3 0.02 0.07 -0.04 -0.04 2.79 2.80 1nhyA1 ASN 91 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1nhyA1 ASN 91 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1nhyA1 ALA 92 H 0.03 0.18 -0.51 -0.55 8.40 7.56 1nhyA1 ALA 92 HA 0.04 0.11 0.55 -0.75 4.34 4.28 1nhyA1 ALA 92 HB3 0.03 0.03 0.08 -0.04 1.41 1.52 1nhyA1 GLN 93 H 0.03 0.41 0.11 -0.55 8.47 8.47 1nhyA1 GLN 93 HA 0.05 0.25 0.44 -0.75 4.36 4.34 1nhyA1 GLN 93 HB2 0.03 -0.04 0.20 -0.04 2.15 2.29 1nhyA1 GLN 93 HB3 0.04 -0.03 0.05 -0.04 2.02 2.03 1nhyA1 GLN 93 HG2 0.04 0.22 -0.02 -0.04 2.40 2.60 1nhyA1 GLN 93 HG3 0.03 0.14 -0.03 -0.04 2.39 2.49 1nhyA1 GLN 93 HE21 0.04 -0.11 -0.11 -0.04 6.97 6.76 1nhyA1 GLN 93 HE22 0.05 0.19 -0.28 -0.04 7.69 7.60 1nhyA1 ALA 94 H 0.03 0.58 -0.13 -0.55 8.40 8.33 1nhyA1 ALA 94 HA 0.02 0.02 0.33 -0.75 4.34 3.95 1nhyA1 ALA 94 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1nhyA1 GLN 95 H 0.04 0.46 -0.10 -0.55 8.47 8.32 1nhyA1 GLN 95 HA 0.07 -0.03 0.44 -0.75 4.36 4.07 1nhyA1 GLN 95 HB2 0.07 0.13 0.30 -0.04 2.15 2.61 1nhyA1 GLN 95 HB3 0.14 -0.03 0.11 -0.04 2.02 2.20 1nhyA1 GLN 95 HG2 0.04 0.08 0.17 -0.04 2.40 2.65 1nhyA1 GLN 95 HG3 0.05 0.01 0.10 -0.04 2.39 2.50 1nhyA1 GLN 95 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1nhyA1 GLN 95 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1nhyA1 ILE 96 H 0.08 0.77 -0.24 -0.55 8.25 8.32 1nhyA1 ILE 96 HA 0.16 -0.14 0.42 -0.75 4.18 3.87 1nhyA1 ILE 96 HB 0.07 0.31 0.16 -0.04 1.89 2.38 1nhyA1 ILE 96 HG12 0.06 -0.23 -0.05 -0.04 1.49 1.22 1nhyA1 ILE 96 HG13 0.07 0.32 0.01 -0.04 1.21 1.56 1nhyA1 ILE 96 HG23 0.08 -0.05 -0.02 -0.04 0.93 0.90 1nhyA1 ILE 96 HD13 0.04 0.08 -0.43 -0.04 0.88 0.53 1nhyA1 ILE 97 H 0.06 0.57 -0.12 -0.55 8.25 8.21 1nhyA1 ILE 97 HA 0.06 -0.03 0.40 -0.75 4.18 3.86 1nhyA1 ILE 97 HB 0.01 0.13 0.12 -0.04 1.89 2.12 1nhyA1 ILE 97 HG12 0.04 -0.08 0.01 -0.04 1.49 1.42 1nhyA1 ILE 97 HG13 0.04 0.50 0.14 -0.04 1.21 1.85 1nhyA1 ILE 97 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.83 1nhyA1 ILE 97 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 1nhyA1 ARG 98 H 0.04 0.51 -0.22 -0.55 8.46 8.23 1nhyA1 ARG 98 HA -0.11 0.02 0.44 -0.75 4.34 3.93 1nhyA1 ARG 98 HB2 -0.10 0.01 0.09 -0.04 1.90 1.85 1nhyA1 ARG 98 HB3 -0.09 0.23 0.27 -0.04 1.80 2.17 1nhyA1 ARG 98 HG2 -0.81 -0.04 -0.20 -0.04 1.67 0.58 1nhyA1 ARG 98 HG3 -0.33 -0.04 0.01 -0.04 1.67 1.27 1nhyA1 ARG 98 HD2 -0.22 -0.02 -0.00 -0.04 3.22 2.93 1nhyA1 ARG 98 HD3 -0.17 0.02 0.04 -0.04 3.22 3.07 1nhyA1 TRP 99 H 0.23 0.52 0.01 -0.55 7.97 8.18 1nhyA1 TRP 99 HA -0.09 -0.00 0.42 -0.75 4.62 4.20 1nhyA1 TRP 99 HB2 0.00 0.03 0.09 -0.04 3.23 3.31 1nhyA1 TRP 99 HB3 -0.01 -0.05 -0.04 -0.04 3.23 3.08 1nhyA1 TRP 99 HD1 -0.07 0.25 0.01 -0.04 7.22 7.37 1nhyA1 TRP 99 HE1 -0.16 0.05 0.01 -0.04 10.20 10.07 1nhyA1 TRP 99 HE3 -0.77 -0.08 -0.04 -0.04 7.59 6.65 1nhyA1 TRP 99 HZ2 -0.23 0.04 0.01 -0.04 7.44 7.22 1nhyA1 TRP 99 HZ3 -1.72 -0.05 -0.15 -0.04 7.13 5.17 1nhyA1 TRP 99 HH2 -0.35 0.26 -0.10 -0.04 7.19 6.96 1nhyA1 GLN 100 H 0.21 0.66 -0.18 -0.55 8.47 8.61 1nhyA1 GLN 100 HA 0.19 -0.07 0.37 -0.75 4.36 4.10 1nhyA1 GLN 100 HB2 0.12 0.29 0.16 -0.04 2.15 2.68 1nhyA1 GLN 100 HB3 0.08 0.16 0.07 -0.04 2.02 2.28 1nhyA1 GLN 100 HG2 0.08 0.02 -0.05 -0.04 2.40 2.40 1nhyA1 GLN 100 HG3 0.10 -0.04 0.01 -0.04 2.39 2.42 1nhyA1 GLN 100 HE21 0.14 0.18 0.01 -0.04 6.97 7.26 1nhyA1 GLN 100 HE22 0.15 -0.05 0.10 -0.04 7.69 7.85 1nhyA1 SER 101 H 0.04 0.47 -0.71 -0.55 8.46 7.71 1nhyA1 SER 101 HA 0.03 0.04 0.65 -0.75 4.49 4.47 1nhyA1 SER 101 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1nhyA1 SER 101 HB3 -0.06 0.24 0.26 -0.04 3.93 4.33 1nhyA1 LEU 102 H -0.09 0.56 0.19 -0.55 8.37 8.48 1nhyA1 LEU 102 HA -0.06 -0.04 0.44 -0.75 4.35 3.94 1nhyA1 LEU 102 HB2 -0.19 0.03 0.15 -0.04 1.64 1.59 1nhyA1 LEU 102 HB3 -0.09 -0.02 -0.04 -0.04 1.64 1.45 1nhyA1 LEU 102 HG -0.39 0.06 0.04 -0.04 1.64 1.31 1nhyA1 LEU 102 HD13 -1.30 -0.01 -0.07 -0.04 0.93 -0.49 1nhyA1 LEU 102 HD23 -0.23 -0.01 0.04 -0.04 0.89 0.65 1nhyA1 ALA 103 H 0.22 0.60 -0.30 -0.55 8.40 8.38 1nhyA1 ALA 103 HA 0.23 0.03 0.51 -0.75 4.34 4.35 1nhyA1 ALA 103 HB3 0.36 0.01 0.04 -0.04 1.41 1.78 1nhyA1 ASN 104 H 0.13 0.41 -0.05 -0.55 8.53 8.48 1nhyA1 ASN 104 HA 0.06 -0.02 0.34 -0.75 4.76 4.39 1nhyA1 ASN 104 HB2 0.08 0.44 0.31 -0.04 2.88 3.67 1nhyA1 ASN 104 HB3 0.04 -0.00 0.03 -0.04 2.79 2.82 1nhyA1 ASN 104 HD21 0.06 -0.07 0.04 -0.04 7.03 7.01 1nhyA1 ASN 104 HD22 0.08 0.08 0.06 -0.04 7.74 7.92 1nhyA1 SER 105 H 0.04 0.39 -0.67 -0.55 8.46 7.68 1nhyA1 SER 105 HA 0.01 0.16 0.89 -0.75 4.49 4.80 1nhyA1 SER 105 HB2 -0.00 -0.15 0.18 -0.04 3.95 3.94 1nhyA1 SER 105 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1nhyA1 ASP 106 H -0.00 0.15 0.11 -0.55 8.40 8.11 1nhyA1 ASP 106 HA -0.00 -0.02 0.34 -0.75 4.63 4.19 1nhyA1 ASP 106 HB2 0.03 0.36 0.33 -0.04 2.71 3.39 1nhyA1 ASP 106 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 1nhyA1 LEU 107 H 0.04 0.42 -0.07 -0.55 8.37 8.22 1nhyA1 LEU 107 HA -0.05 0.09 0.86 -0.75 4.35 4.50 1nhyA1 LEU 107 HB2 -0.07 -0.04 0.03 -0.04 1.64 1.51 1nhyA1 LEU 107 HB3 -0.07 0.07 0.21 -0.04 1.64 1.82 1nhyA1 LEU 107 HG -0.21 0.00 -0.30 -0.04 1.64 1.09 1nhyA1 LEU 107 HD13 -0.61 -0.02 0.00 -0.04 0.93 0.26 1nhyA1 LEU 107 HD23 -1.18 -0.01 -0.07 -0.04 0.89 -0.42 1nhyA1 CYS 108 H 0.01 0.61 0.06 -0.55 8.50 8.63 1nhyA1 CYS 108 HA 0.02 -0.03 0.39 -0.75 4.58 4.20 1nhyA1 CYS 108 HB2 0.01 0.05 0.08 -0.04 2.97 3.08 1nhyA1 CYS 108 HB3 0.01 0.20 -0.05 -0.04 2.97 3.08 1nhyA1 ILE 109 H 0.01 0.64 -0.36 -0.55 8.25 7.99 1nhyA1 ILE 109 HA -0.01 0.01 0.29 -0.75 4.18 3.72 1nhyA1 ILE 109 HB 0.00 0.05 -0.03 -0.04 1.89 1.87 1nhyA1 ILE 109 HG12 0.00 0.57 -0.22 -0.04 1.49 1.80 1nhyA1 ILE 109 HG13 -0.01 -0.07 -0.15 -0.04 1.21 0.94 1nhyA1 ILE 109 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1nhyA1 ILE 109 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 1nhyA1 GLN 110 H 0.03 0.31 -0.20 -0.55 8.47 8.07 1nhyA1 GLN 110 HA 0.01 0.04 0.34 -0.75 4.36 3.99 1nhyA1 GLN 110 HB2 0.14 0.11 0.07 -0.04 2.15 2.42 1nhyA1 GLN 110 HB3 0.06 -0.03 0.09 -0.04 2.02 2.10 1nhyA1 GLN 110 HG2 0.02 0.17 0.11 -0.04 2.40 2.66 1nhyA1 GLN 110 HG3 0.02 -0.04 0.10 -0.04 2.39 2.44 1nhyA1 GLN 110 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 1nhyA1 GLN 110 HE22 0.00 0.09 0.01 -0.04 7.69 7.75 1nhyA1 ILE 111 H -0.02 0.46 -0.46 -0.55 8.25 7.68 1nhyA1 ILE 111 HA -0.30 -0.07 0.44 -0.75 4.18 3.50 1nhyA1 ILE 111 HB -0.14 0.19 0.17 -0.04 1.89 2.08 1nhyA1 ILE 111 HG12 -0.84 -0.08 0.05 -0.04 1.49 0.58 1nhyA1 ILE 111 HG13 -0.16 0.11 0.09 -0.04 1.21 1.20 1nhyA1 ILE 111 HG23 -0.24 -0.03 -0.06 -0.04 0.93 0.56 1nhyA1 ILE 111 HD13 -0.20 0.02 0.07 -0.04 0.88 0.73 1nhyA1 ALA 112 H -0.06 0.45 -0.10 -0.55 8.40 8.14 1nhyA1 ALA 112 HA -0.07 -0.02 0.42 -0.75 4.34 3.92 1nhyA1 ALA 112 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1nhyA1 ASN 113 H -0.05 0.54 -0.85 -0.55 8.53 7.64 1nhyA1 ASN 113 HA -0.04 0.18 0.90 -0.75 4.76 5.03 1nhyA1 ASN 113 HB2 -0.02 0.02 0.09 -0.04 2.88 2.92 1nhyA1 ASN 113 HB3 -0.03 -0.06 0.14 -0.04 2.79 2.80 1nhyA1 ASN 113 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 1nhyA1 ASN 113 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 1nhyA1 THR 114 H -0.06 0.34 -0.07 -0.55 8.28 7.94 1nhyA1 THR 114 HA -0.02 0.12 0.83 -0.75 4.39 4.57 1nhyA1 THR 114 HB 0.00 0.01 0.04 -0.04 4.32 4.34 1nhyA1 THR 114 HG23 0.03 0.04 -0.16 -0.04 1.22 1.08 1nhyA1 ILE 115 H -0.17 0.14 0.24 -0.55 8.25 7.91 1nhyA1 ILE 115 HA -0.11 0.04 0.33 -0.75 4.18 3.69 1nhyA1 ILE 115 HB -0.25 -0.01 0.22 -0.04 1.89 1.80 1nhyA1 ILE 115 HG12 -0.44 -0.01 -0.05 -0.04 1.49 0.95 1nhyA1 ILE 115 HG13 -0.26 0.03 0.03 -0.04 1.21 0.98 1nhyA1 ILE 115 HG23 -0.15 0.01 -0.15 -0.04 0.93 0.60 1nhyA1 ILE 115 HD13 -0.53 -0.03 0.04 -0.04 0.88 0.31 1nhyA1 VAL 116 H -0.10 0.33 -0.06 -0.55 8.24 7.86 1nhyA1 VAL 116 HA -0.05 0.02 0.20 -0.75 4.13 3.54 1nhyA1 VAL 116 HB -0.04 0.13 -0.06 -0.04 2.12 2.10 1nhyA1 VAL 116 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.64 1nhyA1 VAL 116 HG23 -0.07 0.02 -0.06 -0.04 0.95 0.80 1nhyA1 PRO 117 HA 0.05 0.14 0.35 -0.51 4.44 4.47 1nhyA1 PRO 117 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 1nhyA1 PRO 117 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.92 1nhyA1 PRO 117 HG2 -0.05 0.04 -0.41 -0.04 2.03 1.57 1nhyA1 PRO 117 HG3 -0.03 0.09 -0.15 -0.04 2.03 1.90 1nhyA1 PRO 117 HD2 -0.03 0.08 -0.68 -0.04 3.68 3.01 1nhyA1 PRO 117 HD3 -0.04 0.04 -0.32 -0.04 3.65 3.29 1nhyA1 LEU 118 H 0.07 0.63 -0.02 -0.55 8.37 8.50 1nhyA1 LEU 118 HA 0.12 -0.04 0.31 -0.75 4.35 3.99 1nhyA1 LEU 118 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 1nhyA1 LEU 118 HB3 0.02 0.03 -0.16 -0.04 1.64 1.49 1nhyA1 LEU 118 HG 0.10 0.01 0.02 -0.04 1.64 1.73 1nhyA1 LEU 118 HD13 0.03 0.02 -0.13 -0.04 0.93 0.81 1nhyA1 LEU 118 HD23 0.22 -0.02 -0.22 -0.04 0.89 0.83 1nhyA1 LYS 119 H -0.01 0.77 -0.05 -0.55 8.42 8.58 1nhyA1 LYS 119 HA -0.02 -0.01 0.32 -0.75 4.32 3.86 1nhyA1 LYS 119 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.80 1nhyA1 LYS 119 HB3 -0.03 0.02 -0.05 -0.04 1.79 1.69 1nhyA1 LYS 119 HG2 -0.02 0.01 0.08 -0.04 1.46 1.48 1nhyA1 LYS 119 HG3 -0.03 -0.01 0.10 -0.04 1.46 1.47 1nhyA1 LYS 119 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.53 1nhyA1 LYS 119 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1nhyA1 LYS 119 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 1nhyA1 LYS 119 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1nhyA1 GLY 120 H 0.02 0.32 -1.52 -0.55 8.43 6.71 1nhyA1 GLY 120 HA2 0.03 0.06 0.39 -0.51 4.01 3.98 1nhyA1 GLY 120 HA3 -0.00 -0.09 0.42 -0.51 4.01 3.82 1nhyA1 GLY 121 H 0.01 0.69 0.09 -0.55 8.43 8.67 1nhyA1 GLY 121 HA2 -0.00 0.15 0.85 -0.51 4.01 4.49 1nhyA1 GLY 121 HA3 -0.01 -0.06 0.24 -0.51 4.01 3.67 1nhyA1 ALA 122 H 0.02 0.28 -0.02 -0.55 8.40 8.14 1nhyA1 ALA 122 HA 0.00 0.08 0.39 -0.75 4.34 4.06 1nhyA1 ALA 122 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.26 1nhyA1 PRO 123 HA 0.04 -0.04 0.42 -0.51 4.44 4.36 1nhyA1 PRO 123 HB2 -0.00 0.00 0.09 -0.04 2.28 2.33 1nhyA1 PRO 123 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1nhyA1 PRO 123 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1nhyA1 PRO 123 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 1nhyA1 PRO 123 HD2 -0.00 0.12 0.17 -0.04 3.68 3.92 1nhyA1 PRO 123 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 1nhyA1 TYR 124 H 0.15 0.06 0.23 -0.55 8.29 8.18 1nhyA1 TYR 124 HA -0.01 0.14 0.68 -0.75 4.56 4.62 1nhyA1 TYR 124 HB2 -0.01 0.17 0.12 -0.04 3.06 3.30 1nhyA1 TYR 124 HB3 -0.01 -0.06 0.14 -0.04 2.98 3.02 1nhyA1 TYR 124 HD2 -0.01 0.03 -0.23 -0.04 7.15 6.90 1nhyA1 TYR 124 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 1nhyA1 ASN 125 H -0.93 0.22 0.09 -0.55 8.53 7.37 1nhyA1 ASN 125 HA -0.10 0.12 0.70 -0.75 4.76 4.73 1nhyA1 ASN 125 HB2 -0.09 0.19 -0.16 -0.04 2.88 2.77 1nhyA1 ASN 125 HB3 -0.17 -0.01 0.12 -0.04 2.79 2.69 1nhyA1 ASN 125 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 1nhyA1 ASN 125 HD22 -0.04 0.10 0.00 -0.04 7.74 7.77 1nhyA1 LYS 126 H 0.01 0.22 0.10 -0.55 8.42 8.21 1nhyA1 LYS 126 HA -0.05 0.10 0.37 -0.75 4.32 3.99 1nhyA1 LYS 126 HB2 0.18 0.04 0.17 -0.04 1.87 2.22 1nhyA1 LYS 126 HB3 0.05 -0.06 0.14 -0.04 1.79 1.88 1nhyA1 LYS 126 HG2 0.08 0.03 0.02 -0.04 1.46 1.55 1nhyA1 LYS 126 HG3 0.06 0.02 -0.07 -0.04 1.46 1.43 1nhyA1 LYS 126 HD2 0.27 -0.03 0.07 -0.04 1.69 1.96 1nhyA1 LYS 126 HD3 0.23 0.02 0.06 -0.04 1.68 1.94 1nhyA1 LYS 126 HE2 0.08 0.00 0.02 -0.04 2.99 3.06 1nhyA1 LYS 126 HE3 0.09 0.01 0.02 -0.04 2.99 3.07 1nhyA1 LYS 127 H -0.02 0.08 -0.06 -0.55 8.42 7.86 1nhyA1 LYS 127 HA -0.01 0.09 0.35 -0.75 4.32 3.99 1nhyA1 LYS 127 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 1nhyA1 LYS 127 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.72 1nhyA1 LYS 127 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 1nhyA1 LYS 127 HG3 -0.02 0.05 -0.10 -0.04 1.46 1.35 1nhyA1 LYS 127 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1nhyA1 LYS 127 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1nhyA1 LYS 127 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1nhyA1 LYS 127 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1nhyA1 SER 128 H -0.09 0.01 -0.33 -0.55 8.46 7.50 1nhyA1 SER 128 HA -0.05 0.06 0.47 -0.75 4.49 4.22 1nhyA1 SER 128 HB2 -0.07 -0.04 0.09 -0.04 3.95 3.89 1nhyA1 SER 128 HB3 -0.14 0.03 0.22 -0.04 3.93 4.00 1nhyA1 VAL 129 H -0.22 0.45 0.21 -0.55 8.24 8.13 1nhyA1 VAL 129 HA -0.08 0.24 0.53 -0.75 4.13 4.07 1nhyA1 VAL 129 HB -0.25 -0.03 0.11 -0.04 2.12 1.91 1nhyA1 VAL 129 HG13 0.02 0.01 -0.04 -0.04 0.97 0.93 1nhyA1 VAL 129 HG23 -0.38 0.02 0.10 -0.04 0.95 0.65 1nhyA1 ASP 130 H -0.05 0.66 -0.17 -0.55 8.40 8.29 1nhyA1 ASP 130 HA 0.03 0.02 0.49 -0.75 4.63 4.42 1nhyA1 ASP 130 HB2 0.00 0.16 0.09 -0.04 2.71 2.93 1nhyA1 ASP 130 HB3 0.02 -0.05 0.01 -0.04 2.70 2.65 1nhyA1 SER 131 H -0.02 0.41 -0.25 -0.55 8.46 8.05 1nhyA1 SER 131 HA 0.01 0.00 0.60 -0.75 4.49 4.34 1nhyA1 SER 131 HB2 -0.02 0.30 0.32 -0.04 3.95 4.51 1nhyA1 SER 131 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.94 1nhyA1 ALA 132 H -0.02 0.45 -0.08 -0.55 8.40 8.21 1nhyA1 ALA 132 HA -0.00 -0.04 0.35 -0.75 4.34 3.90 1nhyA1 ALA 132 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1nhyA1 ASP 134 HA 0.05 -0.10 0.34 -0.75 4.63 4.16 1nhyA1 ASP 134 HB2 0.02 0.17 -0.00 -0.04 2.71 2.86 1nhyA1 ASP 134 HB3 0.03 -0.09 0.02 -0.04 2.70 2.61 1nhyA1 ALA 135 H 0.02 0.53 -1.10 -0.55 8.40 7.30 1nhyA1 ALA 135 HA 0.01 -0.03 0.52 -0.75 4.34 4.09 1nhyA1 ALA 135 HB3 0.01 0.06 0.21 -0.04 1.41 1.65 1nhyA1 VAL 136 H 0.02 0.62 0.22 -0.55 8.24 8.55 1nhyA1 VAL 136 HA -0.06 0.02 0.39 -0.75 4.13 3.73 1nhyA1 VAL 136 HB 0.04 0.05 -0.07 -0.04 2.12 2.10 1nhyA1 VAL 136 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.62 1nhyA1 VAL 136 HG23 0.05 0.06 0.04 -0.04 0.95 1.06 1nhyA1 ASP 137 H 0.06 0.22 -0.38 -0.55 8.40 7.75 1nhyA1 ASP 137 HA 0.09 -0.01 0.36 -0.75 4.63 4.31 1nhyA1 ASP 137 HB2 0.07 0.19 0.08 -0.04 2.71 3.00 1nhyA1 ASP 137 HB3 0.09 -0.03 0.00 -0.04 2.70 2.72 1nhyA1 LYS 138 H 0.04 0.53 -0.25 -0.55 8.42 8.18 1nhyA1 LYS 138 HA 0.04 -0.01 0.48 -0.75 4.32 4.07 1nhyA1 LYS 138 HB2 0.02 0.25 0.33 -0.04 1.87 2.43 1nhyA1 LYS 138 HB3 0.01 -0.10 0.04 -0.04 1.79 1.70 1nhyA1 LYS 138 HG2 0.02 -0.08 0.07 -0.04 1.46 1.42 1nhyA1 LYS 138 HG3 0.02 0.15 0.09 -0.04 1.46 1.68 1nhyA1 LYS 138 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1nhyA1 LYS 138 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 1nhyA1 LYS 138 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1nhyA1 LYS 138 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1nhyA1 ILE 139 H 0.03 0.55 -0.00 -0.55 8.25 8.27 1nhyA1 ILE 139 HA 0.09 -0.00 0.42 -0.75 4.18 3.93 1nhyA1 ILE 139 HB 0.01 0.05 0.05 -0.04 1.89 1.96 1nhyA1 ILE 139 HG12 0.01 0.26 0.02 -0.04 1.49 1.74 1nhyA1 ILE 139 HG13 0.01 0.16 -0.28 -0.04 1.21 1.05 1nhyA1 ILE 139 HG23 0.24 -0.03 -0.11 -0.04 0.93 0.99 1nhyA1 ILE 139 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.76 1nhyA1 VAL 140 H 0.05 0.81 0.00 -0.55 8.24 8.55 1nhyA1 VAL 140 HA 0.20 -0.05 0.36 -0.75 4.13 3.89 1nhyA1 VAL 140 HB 0.03 0.12 0.12 -0.04 2.12 2.34 1nhyA1 VAL 140 HG13 -0.21 -0.02 -0.14 -0.04 0.97 0.56 1nhyA1 VAL 140 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 1nhyA1 ASP 141 H 0.08 0.50 -0.45 -0.55 8.40 7.98 1nhyA1 ASP 141 HA 0.08 -0.01 0.48 -0.75 4.63 4.43 1nhyA1 ASP 141 HB2 0.06 0.19 0.14 -0.04 2.71 3.06 1nhyA1 ASP 141 HB3 0.06 -0.08 0.04 -0.04 2.70 2.68 1nhyA1 ILE 142 H 0.12 0.40 -0.13 -0.55 8.25 8.10 1nhyA1 ILE 142 HA 0.05 0.00 0.37 -0.75 4.18 3.85 1nhyA1 ILE 142 HB 0.05 0.10 0.14 -0.04 1.89 2.14 1nhyA1 ILE 142 HG12 0.04 0.35 0.26 -0.04 1.49 2.10 1nhyA1 ILE 142 HG13 -0.05 -0.09 0.05 -0.04 1.21 1.08 1nhyA1 ILE 142 HG23 -0.25 -0.03 -0.05 -0.04 0.93 0.56 1nhyA1 ILE 142 HD13 -0.04 -0.03 0.02 -0.04 0.88 0.79 1nhyA1 PHE 143 H 0.46 0.47 -0.24 -0.55 8.34 8.48 1nhyA1 PHE 143 HA 0.22 0.01 0.43 -0.75 4.62 4.53 1nhyA1 PHE 143 HB2 0.18 0.18 0.16 -0.04 3.15 3.62 1nhyA1 PHE 143 HB3 -0.04 -0.04 -0.06 -0.04 3.06 2.89 1nhyA1 PHE 143 HD2 -0.15 0.18 -0.08 -0.04 7.28 7.19 1nhyA1 PHE 143 HE2 0.09 -0.02 -0.13 -0.04 7.38 7.27 1nhyA1 PHE 143 HZ 0.27 -0.07 -0.11 -0.04 7.32 7.36 1nhyA1 GLU 144 H 0.20 0.66 0.06 -0.55 8.60 8.97 1nhyA1 GLU 144 HA 0.06 -0.10 0.29 -0.75 4.29 3.78 1nhyA1 GLU 144 HB2 0.09 0.15 0.20 -0.04 2.09 2.48 1nhyA1 GLU 144 HB3 0.08 0.03 -0.08 -0.04 1.99 1.97 1nhyA1 GLU 144 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1nhyA1 GLU 144 HG3 0.33 0.10 0.04 -0.04 2.34 2.77 1nhyA1 ASN 145 H 0.09 0.72 -0.22 -0.55 8.53 8.57 1nhyA1 ASN 145 HA 0.05 -0.02 0.36 -0.75 4.76 4.40 1nhyA1 ASN 145 HB2 0.08 0.13 0.09 -0.04 2.88 3.14 1nhyA1 ASN 145 HB3 0.06 -0.08 0.02 -0.04 2.79 2.75 1nhyA1 ASN 145 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 1nhyA1 ASN 145 HD22 0.04 -0.04 0.03 -0.04 7.74 7.73 1nhyA1 ARG 146 H 0.08 0.42 -0.28 -0.55 8.46 8.13 1nhyA1 ARG 146 HA 0.09 0.03 0.62 -0.75 4.34 4.33 1nhyA1 ARG 146 HB2 0.09 -0.06 0.11 -0.04 1.90 1.99 1nhyA1 ARG 146 HB3 0.04 0.17 0.25 -0.04 1.80 2.21 1nhyA1 ARG 146 HG2 -1.15 -0.08 0.02 -0.04 1.67 0.42 1nhyA1 ARG 146 HG3 -0.48 0.02 -0.25 -0.04 1.67 0.92 1nhyA1 ARG 146 HD2 -0.34 0.18 -0.10 -0.04 3.22 2.91 1nhyA1 ARG 146 HD3 -0.11 -0.11 -0.09 -0.04 3.22 2.88 1nhyA1 LEU 147 H -0.08 0.68 0.05 -0.55 8.37 8.48 1nhyA1 LEU 147 HA -0.06 0.27 0.31 -0.75 4.35 4.12 1nhyA1 LEU 147 HB2 -0.04 -0.02 -0.11 -0.04 1.64 1.43 1nhyA1 LEU 147 HB3 0.02 -0.07 -0.12 -0.04 1.64 1.42 1nhyA1 LEU 147 HG -0.07 -0.01 -0.17 -0.04 1.64 1.35 1nhyA1 LEU 147 HD13 -0.37 0.03 -0.26 -0.04 0.93 0.29 1nhyA1 LEU 147 HD23 -0.52 -0.02 -0.18 -0.04 0.89 0.13 1nhyA1 LYS 148 H 0.04 0.29 -0.78 -0.55 8.42 7.41 1nhyA1 LYS 148 HA 0.00 -0.01 0.54 -0.75 4.32 4.10 1nhyA1 LYS 148 HB2 0.02 0.02 0.07 -0.04 1.87 1.93 1nhyA1 LYS 148 HB3 0.03 0.19 0.09 -0.04 1.79 2.06 1nhyA1 LYS 148 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.24 1nhyA1 LYS 148 HG3 -0.01 -0.07 0.06 -0.04 1.46 1.41 1nhyA1 LYS 148 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1nhyA1 LYS 148 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1nhyA1 LYS 148 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1nhyA1 LYS 148 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1nhyA1 ASN 149 H 0.09 0.40 -0.06 -0.55 8.53 8.42 1nhyA1 ASN 149 HA -0.13 0.17 0.91 -0.75 4.76 4.95 1nhyA1 ASN 149 HB2 -0.16 0.03 0.03 -0.04 2.88 2.73 1nhyA1 ASN 149 HB3 -0.24 -0.07 0.15 -0.04 2.79 2.58 1nhyA1 ASN 149 HD21 0.06 -0.03 0.02 -0.04 7.03 7.04 1nhyA1 ASN 149 HD22 0.18 0.03 0.06 -0.04 7.74 7.97 1nhyA1 TYR 150 H 0.07 0.29 -0.16 -0.55 8.29 7.94 1nhyA1 TYR 150 HA -0.06 0.03 0.79 -0.75 4.56 4.57 1nhyA1 TYR 150 HB2 -0.12 0.14 -0.05 -0.04 3.06 2.99 1nhyA1 TYR 150 HB3 -0.08 0.01 -0.01 -0.04 2.98 2.86 1nhyA1 TYR 150 HD2 -0.03 0.06 -0.04 -0.04 7.15 7.10 1nhyA1 TYR 150 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.73 1nhyA1 THR 151 H -0.05 0.08 0.10 -0.55 8.28 7.85 1nhyA1 THR 151 HA -0.14 0.14 0.42 -0.75 4.39 4.06 1nhyA1 THR 151 HB -0.53 -0.08 0.08 -0.04 4.32 3.75 1nhyA1 THR 151 HG23 -0.87 -0.01 -0.16 -0.04 1.22 0.13 1nhyA1 TYR 152 H -0.01 0.14 0.01 -0.55 8.29 7.87 1nhyA1 TYR 152 HA 0.25 0.19 0.76 -0.75 4.56 5.00 1nhyA1 TYR 152 HB2 0.04 0.24 -0.06 -0.04 3.06 3.24 1nhyA1 TYR 152 HB3 0.08 -0.20 0.06 -0.04 2.98 2.88 1nhyA1 TYR 152 HD2 0.15 -0.02 -0.31 -0.04 7.15 6.93 1nhyA1 TYR 152 HE2 0.03 0.11 -0.24 -0.04 6.85 6.71 1nhyA1 LEU 153 H 0.07 0.02 0.11 -0.55 8.37 8.02 1nhyA1 LEU 153 HA -0.87 0.23 0.39 -0.75 4.35 3.34 1nhyA1 LEU 153 HB2 -0.31 -0.18 0.11 -0.04 1.64 1.22 1nhyA1 LEU 153 HB3 -1.63 0.04 -0.03 -0.04 1.64 -0.01 1nhyA1 LEU 153 HG -0.22 -0.02 0.02 -0.04 1.64 1.38 1nhyA1 LEU 153 HD13 0.18 -0.01 -0.16 -0.04 0.93 0.90 1nhyA1 LEU 153 HD23 -1.18 0.04 -0.10 -0.04 0.89 -0.39 1nhyA1 ALA 154 H -0.12 -0.05 0.06 -0.55 8.40 7.74 1nhyA1 ALA 154 HA -0.07 0.34 0.98 -0.75 4.34 4.84 1nhyA1 ALA 154 HB3 0.13 -0.01 -0.13 -0.04 1.41 1.36 1nhyA1 THR 155 H 0.04 0.04 -0.13 -0.55 8.28 7.67 1nhyA1 THR 155 HA 0.06 0.20 0.52 -0.75 4.39 4.42 1nhyA1 THR 155 HB 0.06 -0.14 0.15 -0.04 4.32 4.35 1nhyA1 THR 155 HG23 0.04 -0.01 -0.30 -0.04 1.22 0.91 1nhyA1 GLU 156 H 0.10 0.19 0.05 -0.55 8.60 8.40 1nhyA1 GLU 156 HA 0.26 0.19 0.95 -0.75 4.29 4.93 1nhyA1 GLU 156 HB2 0.10 -0.00 0.13 -0.04 2.09 2.27 1nhyA1 GLU 156 HB3 0.12 0.03 0.21 -0.04 1.99 2.31 1nhyA1 GLU 156 HG2 0.12 -0.05 -0.18 -0.04 2.34 2.19 1nhyA1 GLU 156 HG3 0.08 0.02 0.01 -0.04 2.34 2.41 1nhyA1 ASN 157 H 0.15 0.19 -0.39 -0.55 8.53 7.93 1nhyA1 ASN 157 HA -0.04 0.15 0.57 -0.75 4.76 4.69 1nhyA1 ASN 157 HB2 -0.02 -0.06 -0.12 -0.04 2.88 2.64 1nhyA1 ASN 157 HB3 -0.09 0.13 -0.10 -0.04 2.79 2.69 1nhyA1 ASN 157 HD21 0.04 0.02 -0.09 -0.04 7.03 6.96 1nhyA1 ASN 157 HD22 0.03 -0.09 -0.17 -0.04 7.74 7.47 1nhyA1 ILE 158 H -0.50 0.19 0.05 -0.55 8.25 7.43 1nhyA1 ILE 158 HA -0.68 -0.03 0.49 -0.75 4.18 3.21 1nhyA1 ILE 158 HB -0.27 0.02 0.12 -0.04 1.89 1.71 1nhyA1 ILE 158 HG12 -0.45 -0.01 -0.04 -0.04 1.49 0.95 1nhyA1 ILE 158 HG13 -0.56 -0.02 -0.01 -0.04 1.21 0.58 1nhyA1 ILE 158 HG23 -0.31 -0.01 -0.22 -0.04 0.93 0.35 1nhyA1 ILE 158 HD13 -0.03 0.04 -0.03 -0.04 0.88 0.82 1nhyA1 SER 159 H -0.12 -0.05 0.28 -0.55 8.46 8.02 1nhyA1 SER 159 HA -0.11 0.38 0.93 -0.75 4.49 4.93 1nhyA1 SER 159 HB2 0.01 0.13 0.16 -0.04 3.95 4.20 1nhyA1 SER 159 HB3 -0.02 0.18 0.01 -0.04 3.93 4.06 1nhyA1 LEU 160 H -0.04 0.78 0.35 -0.55 8.37 8.92 1nhyA1 LEU 160 HA -0.05 0.03 0.31 -0.75 4.35 3.89 1nhyA1 LEU 160 HB2 0.02 0.17 0.02 -0.04 1.64 1.81 1nhyA1 LEU 160 HB3 0.06 0.00 -0.04 -0.04 1.64 1.63 1nhyA1 LEU 160 HG 0.03 0.05 -0.08 -0.04 1.64 1.61 1nhyA1 LEU 160 HD13 0.11 0.00 -0.13 -0.04 0.93 0.87 1nhyA1 LEU 160 HD23 0.05 -0.03 0.02 -0.04 0.89 0.89 1nhyA1 ALA 161 H 0.07 0.09 -0.45 -0.55 8.40 7.56 1nhyA1 ALA 161 HA 0.18 0.08 0.39 -0.75 4.34 4.24 1nhyA1 ALA 161 HB3 0.18 0.01 0.10 -0.04 1.41 1.66 1nhyA1 ASP 162 H 0.14 0.02 0.03 -0.55 8.40 8.05 1nhyA1 ASP 162 HA 0.66 0.02 0.34 -0.75 4.63 4.90 1nhyA1 ASP 162 HB2 0.05 0.08 0.13 -0.04 2.71 2.93 1nhyA1 ASP 162 HB3 0.34 0.11 0.03 -0.04 2.70 3.14 1nhyA1 LEU 163 H 0.03 0.43 -0.33 -0.55 8.37 7.96 1nhyA1 LEU 163 HA 0.04 0.05 0.28 -0.75 4.35 3.96 1nhyA1 LEU 163 HB2 0.00 0.11 0.09 -0.04 1.64 1.80 1nhyA1 LEU 163 HB3 0.04 -0.02 -0.08 -0.04 1.64 1.55 1nhyA1 LEU 163 HG -0.27 0.02 -0.20 -0.04 1.64 1.15 1nhyA1 LEU 163 HD13 -0.47 0.00 -0.13 -0.04 0.93 0.29 1nhyA1 LEU 163 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.59 1nhyA1 VAL 164 H 0.14 0.57 -0.01 -0.55 8.24 8.40 1nhyA1 VAL 164 HA 0.16 -0.02 0.42 -0.75 4.13 3.94 1nhyA1 VAL 164 HB 0.18 0.08 0.23 -0.04 2.12 2.57 1nhyA1 VAL 164 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.93 1nhyA1 VAL 164 HG23 0.11 0.01 0.06 -0.04 0.95 1.09 1nhyA1 ALA 165 H 0.35 0.71 0.03 -0.55 8.40 8.95 1nhyA1 ALA 165 HA 0.38 -0.08 0.33 -0.75 4.34 4.22 1nhyA1 ALA 165 HB3 0.69 -0.00 -0.00 -0.04 1.41 2.05 1nhyA1 ALA 166 H 0.42 0.57 -0.58 -0.55 8.40 8.26 1nhyA1 ALA 166 HA 0.47 -0.03 0.42 -0.75 4.34 4.46 1nhyA1 ALA 166 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 1nhyA1 SER 167 H 0.27 0.49 0.05 -0.55 8.46 8.72 1nhyA1 SER 167 HA 0.27 0.02 0.42 -0.75 4.49 4.43 1nhyA1 SER 167 HB2 -0.06 -0.07 0.08 -0.04 3.95 3.87 1nhyA1 SER 167 HB3 0.20 0.01 0.14 -0.04 3.93 4.24 1nhyA1 ILE 168 H 0.21 0.50 -0.21 -0.55 8.25 8.19 1nhyA1 ILE 168 HA -0.01 -0.01 0.40 -0.75 4.18 3.81 1nhyA1 ILE 168 HB 0.12 0.07 0.06 -0.04 1.89 2.10 1nhyA1 ILE 168 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.39 1nhyA1 ILE 168 HG13 0.08 0.02 -0.07 -0.04 1.21 1.20 1nhyA1 ILE 168 HG23 -0.04 0.00 -0.21 -0.04 0.93 0.65 1nhyA1 ILE 168 HD13 0.09 0.03 -0.35 -0.04 0.88 0.61 1nhyA1 PHE 169 H 0.41 0.54 -0.10 -0.55 8.34 8.64 1nhyA1 PHE 169 HA 0.11 -0.05 0.32 -0.75 4.62 4.24 1nhyA1 PHE 169 HB2 0.40 0.21 0.18 -0.04 3.15 3.90 1nhyA1 PHE 169 HB3 0.10 -0.02 -0.05 -0.04 3.06 3.05 1nhyA1 PHE 169 HD2 0.08 0.09 0.00 -0.04 7.28 7.40 1nhyA1 PHE 169 HE2 -0.90 -0.03 -0.04 -0.04 7.38 6.36 1nhyA1 PHE 169 HZ -0.55 -0.03 -0.02 -0.04 7.32 6.68 1nhyA1 THR 170 H 0.38 0.40 -0.48 -0.55 8.28 8.04 1nhyA1 THR 170 HA 0.47 0.01 0.31 -0.75 4.39 4.42 1nhyA1 THR 170 HB -0.03 0.07 0.20 -0.04 4.32 4.51 1nhyA1 THR 170 HG23 0.17 -0.02 -0.08 -0.04 1.22 1.25 1nhyA1 ARG 171 H -0.07 0.23 0.03 -0.55 8.46 8.10 1nhyA1 ARG 171 HA -0.05 0.02 0.36 -0.75 4.34 3.92 1nhyA1 ARG 171 HB2 -0.34 0.07 0.08 -0.04 1.90 1.67 1nhyA1 ARG 171 HB3 -0.26 -0.03 0.08 -0.04 1.80 1.55 1nhyA1 ARG 171 HG2 -0.19 0.04 0.16 -0.04 1.67 1.64 1nhyA1 ARG 171 HG3 -0.20 -0.02 0.08 -0.04 1.67 1.49 1nhyA1 ARG 171 HD2 -0.12 0.00 0.06 -0.04 3.22 3.12 1nhyA1 ARG 171 HD3 -0.09 0.02 0.08 -0.04 3.22 3.19 1nhyA1 TYR 172 H -0.16 0.41 -0.39 -0.55 8.29 7.60 1nhyA1 TYR 172 HA -0.63 -0.04 0.62 -0.75 4.56 3.76 1nhyA1 TYR 172 HB2 -0.65 0.31 0.21 -0.04 3.06 2.89 1nhyA1 TYR 172 HB3 -2.68 -0.07 0.01 -0.04 2.98 0.20 1nhyA1 TYR 172 HD2 -0.58 0.03 -0.02 -0.04 7.15 6.53 1nhyA1 TYR 172 HE2 -0.23 0.02 -0.12 -0.04 6.85 6.48 1nhyA1 PHE 173 H -0.04 0.69 0.16 -0.55 8.34 8.59 1nhyA1 PHE 173 HA 0.14 0.02 0.52 -0.75 4.62 4.55 1nhyA1 PHE 173 HB2 0.21 0.13 0.10 -0.04 3.15 3.55 1nhyA1 PHE 173 HB3 0.31 -0.03 0.09 -0.04 3.06 3.39 1nhyA1 PHE 173 HD2 -0.21 0.08 -0.07 -0.04 7.28 7.03 1nhyA1 PHE 173 HE2 -0.17 -0.02 -0.07 -0.04 7.38 7.08 1nhyA1 PHE 173 HZ 0.07 -0.05 -0.18 -0.04 7.32 7.12 1nhyA1 GLU 174 H -0.00 0.19 -0.76 -0.55 8.60 7.48 1nhyA1 GLU 174 HA -0.03 0.19 1.06 -0.75 4.29 4.75 1nhyA1 GLU 174 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1nhyA1 GLU 174 HB3 -0.04 -0.04 0.12 -0.04 1.99 1.99 1nhyA1 GLU 174 HG2 -0.20 0.12 -0.16 -0.04 2.34 2.06 1nhyA1 GLU 174 HG3 0.31 0.12 -0.27 -0.04 2.34 2.46 1nhyA1 SER 175 H -0.15 0.14 0.08 -0.55 8.46 7.99 1nhyA1 SER 175 HA -0.05 0.23 1.07 -0.75 4.49 5.00 1nhyA1 SER 175 HB2 -0.17 -0.03 0.07 -0.04 3.95 3.78 1nhyA1 SER 175 HB3 -0.08 -0.02 0.13 -0.04 3.93 3.92 1nhyA1 LEU 176 H -0.29 0.50 0.33 -0.55 8.37 8.36 1nhyA1 LEU 176 HA -0.04 0.23 1.20 -0.75 4.35 4.98 1nhyA1 LEU 176 HB2 -0.53 -0.01 0.10 -0.04 1.64 1.16 1nhyA1 LEU 176 HB3 -0.10 -0.02 0.03 -0.04 1.64 1.51 1nhyA1 LEU 176 HG -0.17 -0.08 -0.23 -0.04 1.64 1.12 1nhyA1 LEU 176 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1nhyA1 LEU 176 HD23 -0.01 0.07 -0.07 -0.04 0.89 0.84 1nhyA1 PHE 177 H -0.29 0.58 0.14 -0.55 8.34 8.22 1nhyA1 PHE 177 HA -0.34 0.07 0.81 -0.75 4.62 4.41 1nhyA1 PHE 177 HB2 -0.24 0.02 0.11 -0.04 3.15 3.00 1nhyA1 PHE 177 HB3 -0.47 -0.00 -0.02 -0.04 3.06 2.53 1nhyA1 PHE 177 HD2 -1.77 0.08 -0.32 -0.04 7.28 5.23 1nhyA1 PHE 177 HE2 -0.52 0.01 -0.09 -0.04 7.38 6.73 1nhyA1 PHE 177 HZ -0.86 -0.01 -0.07 -0.04 7.32 6.34 1nhyA1 GLY 178 H 0.34 0.15 -0.09 -0.55 8.43 8.28 1nhyA1 GLY 178 HA2 0.26 0.69 0.48 -0.51 4.01 4.93 1nhyA1 GLY 178 HA3 0.21 -0.02 0.10 -0.51 4.01 3.78 1nhyA1 THR 179 H 0.15 0.25 0.23 -0.55 8.28 8.36 1nhyA1 THR 179 HA 0.13 0.15 0.44 -0.75 4.39 4.35 1nhyA1 THR 179 HB 0.09 -0.04 0.21 -0.04 4.32 4.53 1nhyA1 THR 179 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 1nhyA1 GLU 180 H 0.13 0.16 0.01 -0.55 8.60 8.36 1nhyA1 GLU 180 HA 0.06 0.08 0.32 -0.75 4.29 3.99 1nhyA1 GLU 180 HB2 0.14 -0.01 0.06 -0.04 2.09 2.24 1nhyA1 GLU 180 HB3 0.08 0.05 -0.03 -0.04 1.99 2.05 1nhyA1 GLU 180 HG2 0.07 -0.02 0.07 -0.04 2.34 2.41 1nhyA1 GLU 180 HG3 0.06 0.04 0.03 -0.04 2.34 2.43 1nhyA1 TRP 181 H 0.37 0.02 -0.63 -0.55 7.97 7.18 1nhyA1 TRP 181 HA 0.09 0.08 0.39 -0.75 4.62 4.43 1nhyA1 TRP 181 HB2 0.19 -0.04 0.07 -0.04 3.23 3.41 1nhyA1 TRP 181 HB3 0.22 0.15 -0.05 -0.04 3.23 3.50 1nhyA1 TRP 181 HD1 0.15 0.02 -0.04 -0.04 7.22 7.31 1nhyA1 TRP 181 HE1 -0.28 -0.01 -0.09 -0.04 10.20 9.78 1nhyA1 TRP 181 HE3 0.20 0.10 -0.29 -0.04 7.59 7.56 1nhyA1 TRP 181 HZ2 -0.96 -0.03 -0.07 -0.04 7.44 6.35 1nhyA1 TRP 181 HZ3 0.32 0.03 -0.09 -0.04 7.13 7.34 1nhyA1 TRP 181 HH2 -0.44 -0.04 -0.06 -0.04 7.19 6.61 1nhyA1 ARG 182 H 0.48 0.72 -0.05 -0.55 8.46 9.07 1nhyA1 ARG 182 HA 0.24 0.02 0.30 -0.75 4.34 4.15 1nhyA1 ARG 182 HB2 0.17 0.08 0.08 -0.04 1.90 2.19 1nhyA1 ARG 182 HB3 0.11 -0.07 0.01 -0.04 1.80 1.82 1nhyA1 ARG 182 HG2 0.73 -0.10 -0.01 -0.04 1.67 2.26 1nhyA1 ARG 182 HG3 0.58 0.25 -0.07 -0.04 1.67 2.39 1nhyA1 ARG 182 HD2 -0.18 -0.09 -0.02 -0.04 3.22 2.89 1nhyA1 ARG 182 HD3 -0.12 0.02 -0.01 -0.04 3.22 3.06 1nhyA1 ALA 183 H 0.02 0.33 -0.72 -0.55 8.40 7.49 1nhyA1 ALA 183 HA -0.05 0.04 0.42 -0.75 4.34 4.00 1nhyA1 ALA 183 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1nhyA1 GLN 184 H -0.29 0.43 -0.19 -0.55 8.47 7.87 1nhyA1 GLN 184 HA -0.28 0.12 0.81 -0.75 4.36 4.26 1nhyA1 GLN 184 HB2 -0.64 0.07 0.09 -0.04 2.15 1.63 1nhyA1 GLN 184 HB3 -0.51 -0.07 0.13 -0.04 2.02 1.54 1nhyA1 GLN 184 HG2 -0.17 -0.02 -0.07 -0.04 2.40 2.09 1nhyA1 GLN 184 HG3 -0.17 0.20 0.03 -0.04 2.39 2.41 1nhyA1 GLN 184 HE21 -0.07 -0.04 -0.00 -0.04 6.97 6.82 1nhyA1 GLN 184 HE22 -0.11 -0.00 0.00 -0.04 7.69 7.54 1nhyA1 HIS 185 H -0.43 0.27 -0.37 -0.55 8.41 7.34 1nhyA1 HIS 185 HA -0.33 0.13 0.79 -0.75 4.63 4.47 1nhyA1 HIS 185 HB2 -1.85 0.08 0.01 -0.04 3.26 1.47 1nhyA1 HIS 185 HB3 -0.82 -0.15 0.09 -0.04 3.20 2.28 1nhyA1 HIS 185 HD2 -2.73 -0.02 -0.09 -0.04 6.97 4.08 1nhyA1 HIS 185 HE1 -0.15 -0.02 -0.06 -0.04 7.75 7.47 1nhyA1 PRO 186 HA -0.00 0.14 0.44 -0.51 4.44 4.51 1nhyA1 PRO 186 HB2 -0.02 -0.05 0.08 -0.04 2.28 2.25 1nhyA1 PRO 186 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 1nhyA1 PRO 186 HG2 -0.07 0.04 0.00 -0.04 2.03 1.96 1nhyA1 PRO 186 HG3 -0.08 0.19 -0.04 -0.04 2.03 2.06 1nhyA1 PRO 186 HD2 -0.09 0.06 -0.02 -0.04 3.68 3.58 1nhyA1 PRO 186 HD3 -0.20 0.12 -0.90 -0.04 3.65 2.62 1nhyA1 ALA 187 H 0.00 0.20 -0.06 -0.55 8.40 8.01 1nhyA1 ALA 187 HA 0.06 0.10 0.30 -0.75 4.34 4.04 1nhyA1 ALA 187 HB3 0.03 0.00 -0.15 -0.04 1.41 1.26 1nhyA1 ILE 188 H 0.08 0.09 -0.37 -0.55 8.25 7.50 1nhyA1 ILE 188 HA 0.22 -0.00 0.26 -0.75 4.18 3.91 1nhyA1 ILE 188 HB 0.26 0.19 0.02 -0.04 1.89 2.32 1nhyA1 ILE 188 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.41 1nhyA1 ILE 188 HG13 0.06 0.04 0.01 -0.04 1.21 1.28 1nhyA1 ILE 188 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1nhyA1 ILE 188 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.73 1nhyA1 VAL 189 H 0.20 0.39 -0.19 -0.55 8.24 8.09 1nhyA1 VAL 189 HA 0.21 -0.03 0.40 -0.75 4.13 3.96 1nhyA1 VAL 189 HB 0.08 0.09 0.23 -0.04 2.12 2.48 1nhyA1 VAL 189 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 1nhyA1 VAL 189 HG23 0.22 0.10 0.11 -0.04 0.95 1.34 1nhyA1 ARG 190 H 0.11 0.66 0.04 -0.55 8.46 8.72 1nhyA1 ARG 190 HA 0.05 -0.04 0.36 -0.75 4.34 3.95 1nhyA1 ARG 190 HB2 0.05 -0.04 0.04 -0.04 1.90 1.91 1nhyA1 ARG 190 HB3 0.11 0.16 0.18 -0.04 1.80 2.21 1nhyA1 ARG 190 HG2 0.06 0.02 -0.27 -0.04 1.67 1.44 1nhyA1 ARG 190 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 1nhyA1 ARG 190 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 1nhyA1 ARG 190 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1nhyA1 TRP 191 H 0.31 0.69 -0.07 -0.55 7.97 8.36 1nhyA1 TRP 191 HA 0.02 -0.02 0.38 -0.75 4.62 4.25 1nhyA1 TRP 191 HB2 0.02 0.11 0.10 -0.04 3.23 3.42 1nhyA1 TRP 191 HB3 0.06 0.12 0.13 -0.04 3.23 3.50 1nhyA1 TRP 191 HD1 0.12 0.23 0.12 -0.04 7.22 7.65 1nhyA1 TRP 191 HE1 0.14 -0.24 0.02 -0.04 10.20 10.08 1nhyA1 TRP 191 HE3 0.00 0.26 0.07 -0.04 7.59 7.88 1nhyA1 TRP 191 HZ2 0.26 -0.06 -0.05 -0.04 7.44 7.56 1nhyA1 TRP 191 HZ3 -0.52 -0.00 -0.06 -0.04 7.13 6.51 1nhyA1 TRP 191 HH2 0.48 0.05 -0.60 -0.04 7.19 7.08 1nhyA1 PHE 192 H 0.38 0.79 -0.05 -0.55 8.34 8.90 1nhyA1 PHE 192 HA -0.98 -0.08 0.38 -0.75 4.62 3.19 1nhyA1 PHE 192 HB2 0.09 0.10 0.15 -0.04 3.15 3.44 1nhyA1 PHE 192 HB3 -0.14 0.09 0.22 -0.04 3.06 3.19 1nhyA1 PHE 192 HD2 -0.24 -0.01 -0.00 -0.04 7.28 6.98 1nhyA1 PHE 192 HE2 -0.34 0.14 -0.02 -0.04 7.38 7.11 1nhyA1 PHE 192 HZ -0.12 -0.03 -0.06 -0.04 7.32 7.06 1nhyA1 ASN 193 H -0.02 0.69 -0.03 -0.55 8.53 8.62 1nhyA1 ASN 193 HA -0.40 -0.02 0.37 -0.75 4.76 3.96 1nhyA1 ASN 193 HB2 -0.05 0.12 0.11 -0.04 2.88 3.02 1nhyA1 ASN 193 HB3 -0.07 -0.07 0.04 -0.04 2.79 2.66 1nhyA1 ASN 193 HD21 0.02 -0.07 -0.08 -0.04 7.03 6.86 1nhyA1 ASN 193 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1nhyA1 THR 194 H -0.14 0.54 -0.13 -0.55 8.28 8.00 1nhyA1 THR 194 HA -0.08 0.00 0.39 -0.75 4.39 3.95 1nhyA1 THR 194 HB -0.01 0.07 0.03 -0.04 4.32 4.37 1nhyA1 THR 194 HG23 0.06 -0.04 -0.01 -0.04 1.22 1.19 1nhyA1 VAL 195 H -0.45 0.59 -0.21 -0.55 8.24 7.62 1nhyA1 VAL 195 HA -0.17 -0.02 0.49 -0.75 4.13 3.67 1nhyA1 VAL 195 HB -0.71 0.15 0.09 -0.04 2.12 1.61 1nhyA1 VAL 195 HG13 -0.18 -0.01 -0.20 -0.04 0.97 0.53 1nhyA1 VAL 195 HG23 -0.66 0.08 -0.02 -0.04 0.95 0.32 1nhyA1 ARG 196 H -0.65 0.58 -0.03 -0.55 8.46 7.80 1nhyA1 ARG 196 HA -0.59 -0.04 0.26 -0.75 4.34 3.22 1nhyA1 ARG 196 HB2 -0.63 0.08 0.02 -0.04 1.90 1.33 1nhyA1 ARG 196 HB3 -1.04 -0.02 -0.04 -0.04 1.80 0.66 1nhyA1 ARG 196 HG2 -1.93 -0.08 -0.05 -0.04 1.67 -0.43 1nhyA1 ARG 196 HG3 -1.44 0.45 0.01 -0.04 1.67 0.64 1nhyA1 ARG 196 HD2 -1.29 0.01 -0.06 -0.04 3.22 1.84 1nhyA1 ARG 196 HD3 -2.42 -0.05 -0.10 -0.04 3.22 0.61 1nhyA1 ALA 197 H -0.25 0.45 -0.33 -0.55 8.40 7.72 1nhyA1 ALA 197 HA -0.11 0.03 0.39 -0.75 4.34 3.89 1nhyA1 ALA 197 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1nhyA1 SER 198 H -0.07 0.30 -0.45 -0.55 8.46 7.70 1nhyA1 SER 198 HA -0.00 0.10 0.38 -0.75 4.49 4.21 1nhyA1 SER 198 HB2 0.46 -0.16 0.08 -0.04 3.95 4.28 1nhyA1 SER 198 HB3 0.13 0.04 0.13 -0.04 3.93 4.19 1nhyA1 PRO 199 HA -0.13 0.09 0.44 -0.51 4.44 4.34 1nhyA1 PRO 199 HB2 -0.52 0.03 0.02 -0.04 2.28 1.76 1nhyA1 PRO 199 HB3 -0.21 0.06 0.12 -0.04 2.02 1.95 1nhyA1 PRO 199 HG2 -0.21 0.05 0.09 -0.04 2.03 1.92 1nhyA1 PRO 199 HG3 -0.13 0.07 0.11 -0.04 2.03 2.04 1nhyA1 PRO 199 HD2 -0.25 0.07 0.19 -0.04 3.68 3.65 1nhyA1 PRO 199 HD3 -0.07 0.15 0.23 -0.04 3.65 3.93 1nhyA1 PHE 200 H -0.12 0.03 -0.52 -0.55 8.34 7.18 1nhyA1 PHE 200 HA -0.00 0.14 0.34 -0.75 4.62 4.35 1nhyA1 PHE 200 HB2 -0.01 0.04 -0.07 -0.04 3.15 3.06 1nhyA1 PHE 200 HB3 0.02 -0.02 -0.10 -0.04 3.06 2.93 1nhyA1 PHE 200 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.14 1nhyA1 PHE 200 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 1nhyA1 PHE 200 HZ -0.03 0.02 -0.08 -0.04 7.32 7.19 1nhyA1 LEU 201 H 0.10 0.30 -0.19 -0.55 8.37 8.04 1nhyA1 LEU 201 HA 0.13 0.15 0.88 -0.75 4.35 4.76 1nhyA1 LEU 201 HB2 0.02 0.22 0.00 -0.04 1.64 1.84 1nhyA1 LEU 201 HB3 0.34 -0.05 -0.02 -0.04 1.64 1.87 1nhyA1 LEU 201 HG 0.18 -0.12 -0.38 -0.04 1.64 1.28 1nhyA1 LEU 201 HD13 0.03 0.06 -0.19 -0.04 0.93 0.78 1nhyA1 LEU 201 HD23 0.39 0.01 -0.14 -0.04 0.89 1.11 1nhyA1 LYS 202 H -0.01 0.63 0.06 -0.55 8.42 8.56 1nhyA1 LYS 202 HA -0.03 0.20 0.40 -0.75 4.32 4.14 1nhyA1 LYS 202 HB2 -0.05 0.33 -0.14 -0.04 1.87 1.97 1nhyA1 LYS 202 HB3 -0.05 -0.16 0.06 -0.04 1.79 1.60 1nhyA1 LYS 202 HG2 -0.04 -0.09 -0.21 -0.04 1.46 1.08 1nhyA1 LYS 202 HG3 -0.04 -0.01 -0.03 -0.04 1.46 1.34 1nhyA1 LYS 202 HD2 -0.04 -0.09 -0.03 -0.04 1.69 1.49 1nhyA1 LYS 202 HD3 -0.05 0.25 0.01 -0.04 1.68 1.85 1nhyA1 LYS 202 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1nhyA1 LYS 202 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1nhyA1 ASP 203 H -0.05 0.17 -0.24 -0.55 8.40 7.74 1nhyA1 ASP 203 HA -0.06 0.06 0.33 -0.75 4.63 4.20 1nhyA1 ASP 203 HB2 -0.07 0.04 -0.11 -0.04 2.71 2.54 1nhyA1 ASP 203 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.66 1nhyA1 GLU 204 H -0.12 0.62 -0.54 -0.55 8.60 8.01 1nhyA1 GLU 204 HA -0.56 0.10 0.74 -0.75 4.29 3.82 1nhyA1 GLU 204 HB2 -0.29 0.16 0.09 -0.04 2.09 2.00 1nhyA1 GLU 204 HB3 -1.61 -0.05 -0.04 -0.04 1.99 0.25 1nhyA1 GLU 204 HG2 -0.56 -0.12 0.03 -0.04 2.34 1.66 1nhyA1 GLU 204 HG3 -1.35 -0.04 0.02 -0.04 2.34 0.93 1nhyA1 TYR 205 H -0.03 0.48 -0.14 -0.55 8.29 8.05 1nhyA1 TYR 205 HA -0.15 0.14 0.72 -0.75 4.56 4.52 1nhyA1 TYR 205 HB2 -0.17 0.16 0.04 -0.04 3.06 3.05 1nhyA1 TYR 205 HB3 -0.17 -0.04 0.12 -0.04 2.98 2.86 1nhyA1 TYR 205 HD2 -0.41 0.16 -0.08 -0.04 7.15 6.78 1nhyA1 TYR 205 HE2 0.03 -0.05 -0.09 -0.04 6.85 6.70 1nhyA1 LYS 206 H -0.11 0.13 -0.56 -0.55 8.42 7.33 1nhyA1 LYS 206 HA 0.01 0.06 0.28 -0.75 4.32 3.91 1nhyA1 LYS 206 HB2 -0.08 0.09 0.02 -0.04 1.87 1.86 1nhyA1 LYS 206 HB3 -0.03 -0.18 0.13 -0.04 1.79 1.66 1nhyA1 LYS 206 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 1nhyA1 LYS 206 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.36 1nhyA1 LYS 206 HD2 -0.03 0.05 -0.05 -0.04 1.69 1.62 1nhyA1 LYS 206 HD3 -0.06 0.09 -0.01 -0.04 1.68 1.66 1nhyA1 LYS 206 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1nhyA1 LYS 206 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1nhyA1 ASP 207 H -0.00 0.10 -0.05 -0.55 8.40 7.90 1nhyA1 ASP 207 HA 0.06 0.14 0.65 -0.75 4.63 4.73 1nhyA1 ASP 207 HB2 0.02 0.00 0.04 -0.04 2.71 2.73 1nhyA1 ASP 207 HB3 0.01 -0.00 0.04 -0.04 2.70 2.71 1nhyA1 PHE 208 H 0.21 0.41 0.09 -0.55 8.34 8.49 1nhyA1 PHE 208 HA 0.06 0.10 0.77 -0.75 4.62 4.79 1nhyA1 PHE 208 HB2 0.16 0.04 -0.14 -0.04 3.15 3.16 1nhyA1 PHE 208 HB3 0.08 0.06 0.09 -0.04 3.06 3.25 1nhyA1 PHE 208 HD2 -0.03 -0.00 -0.09 -0.04 7.28 7.12 1nhyA1 PHE 208 HE2 -1.20 -0.03 -0.15 -0.04 7.38 5.96 1nhyA1 PHE 208 HZ -0.05 -0.01 -0.18 -0.04 7.32 7.04 1nhyA1 LYS 209 H -0.36 0.17 0.04 -0.55 8.42 7.72 1nhyA1 LYS 209 HA -0.17 0.15 0.78 -0.75 4.32 4.32 1nhyA1 LYS 209 HB2 -0.15 -0.00 0.16 -0.04 1.87 1.83 1nhyA1 LYS 209 HB3 -0.12 0.01 0.02 -0.04 1.79 1.66 1nhyA1 LYS 209 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.32 1nhyA1 LYS 209 HG3 -0.04 0.00 -0.14 -0.04 1.46 1.24 1nhyA1 LYS 209 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.58 1nhyA1 LYS 209 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1nhyA1 LYS 209 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1nhyA1 LYS 209 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1nhyA1 PHE 210 H -0.07 0.22 0.06 -0.55 8.34 8.00 1nhyA1 PHE 210 HA -0.15 0.18 0.46 -0.75 4.62 4.35 1nhyA1 PHE 210 HB2 0.04 -0.05 0.17 -0.04 3.15 3.27 1nhyA1 PHE 210 HB3 0.09 -0.00 0.12 -0.04 3.06 3.23 1nhyA1 PHE 210 HD2 0.27 0.13 0.04 -0.04 7.28 7.67 1nhyA1 PHE 210 HE2 -0.21 -0.03 -0.00 -0.04 7.38 7.10 1nhyA1 PHE 210 HZ 0.09 -0.04 -0.02 -0.04 7.32 7.31 1nhyA1 ALA 211 H 0.03 0.43 0.43 -0.55 8.40 8.75 1nhyA1 ALA 211 HA 0.06 -0.09 0.28 -0.75 4.34 3.84 1nhyA1 ALA 211 HB3 0.05 0.05 -0.19 -0.04 1.41 1.27 1nhyA1 ASP 212 H 0.08 0.07 0.15 -0.55 8.40 8.16 1nhyA1 ASP 212 HA 0.16 -0.02 0.83 -0.75 4.63 4.84 1nhyA1 ASP 212 HB2 0.09 -0.15 0.20 -0.04 2.71 2.81 1nhyA1 ASP 212 HB3 0.10 0.19 -0.02 -0.04 2.70 2.92 1nhyA1 LYS 213 H 0.07 0.06 -0.05 -0.55 8.42 7.95 1nhyA1 LYS 213 HA 0.06 0.20 0.79 -0.75 4.32 4.61 1nhyA1 LYS 213 HB2 0.03 0.04 0.15 -0.04 1.87 2.05 1nhyA1 LYS 213 HB3 0.04 0.06 0.01 -0.04 1.79 1.86 1nhyA1 LYS 213 HG2 0.04 0.06 -0.08 -0.04 1.46 1.43 1nhyA1 LYS 213 HG3 0.05 -0.27 -0.15 -0.04 1.46 1.05 1nhyA1 LYS 213 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 1nhyA1 LYS 213 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1nhyA1 LYS 213 HE2 0.03 0.05 0.08 -0.04 2.99 3.11 1nhyA1 LYS 213 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 1nhyA1 PRO 214 HA 0.04 0.18 0.32 -0.51 4.44 4.47 1nhyA1 PRO 214 HB2 0.08 -0.01 0.12 -0.04 2.28 2.43 1nhyA1 PRO 214 HB3 0.09 0.11 0.11 -0.04 2.02 2.29 1nhyA1 PRO 214 HG2 0.15 -0.03 0.03 -0.04 2.03 2.13 1nhyA1 PRO 214 HG3 0.16 -0.03 -0.12 -0.04 2.03 2.01 1nhyA1 PRO 214 HD2 0.09 0.10 0.11 -0.04 3.68 3.94 1nhyA1 PRO 214 HD3 0.12 0.11 -0.37 -0.04 3.65 3.47 1nhyA1 LEU 215 H 0.00 0.44 0.40 -0.55 8.37 8.67 1nhyA1 LEU 215 HA 0.00 -0.07 0.37 -0.75 4.35 3.89 1nhyA1 LEU 215 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.61 1nhyA1 LEU 215 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.64 1nhyA1 LEU 215 HG -0.03 0.08 0.30 -0.04 1.64 1.95 1nhyA1 LEU 215 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 1nhyA1 LEU 215 HD23 -0.01 0.01 0.10 -0.04 0.89 0.95 1nhyA1 SER 216 H -0.00 0.03 0.18 -0.55 8.46 8.12 1nhyA1 SER 216 HA 0.02 0.13 0.78 -0.75 4.49 4.67 1nhyA1 SER 216 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1nhyA1 SER 216 HB3 0.01 -0.01 0.08 -0.04 3.93 3.98 1nhyA1 PRO 217 HA -0.40 0.02 0.33 -0.51 4.44 3.88 1nhyA1 PRO 217 HB2 -0.18 0.06 0.04 -0.04 2.28 2.17 1nhyA1 PRO 217 HB3 -0.51 -0.06 0.14 -0.04 2.02 1.55 1nhyA1 PRO 217 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 1nhyA1 PRO 217 HG3 0.08 0.00 0.11 -0.04 2.03 2.17 1nhyA1 PRO 217 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 1nhyA1 PRO 217 HD3 0.03 0.15 0.23 -0.04 3.65 4.02 1nhyA1 PRO 218 HA -0.13 0.12 0.44 -0.51 4.44 4.36 1nhyA1 PRO 218 HB2 -0.17 -0.03 0.02 -0.04 2.28 2.05 1nhyA1 PRO 218 HB3 -0.10 0.01 0.14 -0.04 2.02 2.03 1nhyA1 PRO 218 HG2 -0.28 -0.05 0.10 -0.04 2.03 1.76 1nhyA1 PRO 218 HG3 -0.21 0.17 0.14 -0.04 2.03 2.09 1nhyA1 PRO 218 HD2 -0.93 0.03 0.18 -0.04 3.68 2.91 1nhyA1 PRO 218 HD3 -1.54 0.09 0.19 -0.04 3.65 2.35 1nhyA1 GLN 219 H -0.06 0.13 0.10 -0.55 8.47 8.08 1nhyA1 GLN 219 HA -0.04 0.01 0.22 -0.75 4.36 3.79 1nhyA1 GLN 219 HB2 -0.06 0.29 0.15 -0.04 2.15 2.49 1nhyA1 GLN 219 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.97 1nhyA1 GLN 219 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.27 1nhyA1 GLN 219 HG3 -0.06 -0.10 -0.32 -0.04 2.39 1.87 1nhyA1 GLN 219 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1nhyA1 GLN 219 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59