============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 7 1.040 1.993 16.924 26.879 -99.200 -91.000 TRP6 7 1.020 2.989 15.947 24.966 -99.200 -91.000 TYR 18 0.840 -15.121 10.366 43.522 -99.200 -91.000 TRP 26 1.040 -0.153 6.467 46.371 -99.200 -91.000 TRP6 26 1.020 0.743 4.431 45.552 -99.200 -91.000 PHE 28 1.000 -6.832 7.066 40.654 -99.200 -91.000 TYR 61 0.840 8.293 -1.629 44.921 -99.200 -91.000 PHE 70 1.000 6.945 8.395 49.349 -99.200 -91.000 PHE 75 1.000 6.496 7.199 37.567 -99.200 -91.000 TYR 77 0.840 4.235 -3.174 41.199 -99.200 -91.000 TYR 90 0.840 -5.352 -5.276 40.070 -99.200 -91.000 TYR 92 0.840 -9.485 3.816 42.965 -99.200 -91.000 TYR 101 0.840 1.352 -7.823 36.749 -99.200 -91.000 TYR 105 0.840 -6.609 -10.203 32.007 -99.200 -91.000 TYR 113 0.840 12.186 6.539 39.101 -99.200 -91.000 TYR 118 0.840 12.939 21.665 46.571 -99.200 -91.000 HIS 142 0.900 -2.741 25.697 52.353 -99.200 -91.000 PHE 145 1.000 -5.417 21.568 45.042 -99.200 -91.000 PHE 146 1.000 -13.894 19.187 47.153 -99.200 -91.000 TYR 148 0.840 -9.463 25.848 40.102 -99.200 -91.000 TYR 153 0.840 -5.389 27.018 44.503 -99.200 -91.000 TYR 154 0.840 -0.709 33.728 44.703 -99.200 -91.000 HIS 164 0.900 -3.884 15.703 45.704 -99.200 -91.000 TYR 171 0.840 4.314 25.047 28.974 -99.200 -91.000 TYR 179 0.840 -2.952 28.022 32.239 -99.200 -91.000 TRP 180 1.040 3.362 25.051 36.656 -99.200 -91.000 TRP6 180 1.020 4.856 24.380 34.947 -99.200 -91.000 TRP 186 1.040 -9.116 15.044 44.954 -99.200 -91.000 TRP6 186 1.020 -8.623 17.134 45.942 -99.200 -91.000 HIS 188 0.900 -16.166 15.896 33.599 -99.200 -91.000 PHE 190 1.000 -10.296 20.059 41.830 -99.200 -91.000 TYR 195 0.840 -7.788 17.940 33.094 -99.200 -91.000 HIS 205 0.900 0.800 29.622 44.796 -99.200 -91.000 PHE 211 1.000 10.384 16.746 46.939 -99.200 -91.000 TYR 214 0.840 10.700 12.733 32.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nqcA1 LEU 1 HA 0.04 -0.02 0.15 -0.75 4.35 3.77 1nqcA1 LEU 1 HB2 0.02 -0.06 -0.08 -0.04 1.64 1.49 1nqcA1 LEU 1 HB3 0.10 0.08 -0.08 -0.04 1.64 1.69 1nqcA1 LEU 1 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1nqcA1 LEU 1 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 1nqcA1 LEU 1 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 1nqcA1 PRO 2 HA 0.00 0.00 0.44 -0.51 4.44 4.38 1nqcA1 PRO 2 HB2 -0.08 0.12 0.01 -0.04 2.28 2.29 1nqcA1 PRO 2 HB3 -0.05 0.02 0.12 -0.04 2.02 2.06 1nqcA1 PRO 2 HG2 0.09 -0.02 -0.07 -0.04 2.03 1.99 1nqcA1 PRO 2 HG3 -0.04 0.08 0.03 -0.04 2.03 2.06 1nqcA1 PRO 2 HD2 0.09 0.07 0.11 -0.04 3.68 3.91 1nqcA1 PRO 2 HD3 0.02 0.12 0.09 -0.04 3.65 3.84 1nqcA1 ASP 3 H -0.01 0.08 0.19 -0.55 8.40 8.11 1nqcA1 ASP 3 HA 0.06 0.16 0.55 -0.75 4.63 4.65 1nqcA1 ASP 3 HB2 -0.03 -0.04 0.11 -0.04 2.71 2.71 1nqcA1 ASP 3 HB3 -0.02 -0.05 0.07 -0.04 2.70 2.65 1nqcA1 SER 4 H -0.08 0.14 -0.07 -0.55 8.46 7.90 1nqcA1 SER 4 HA -0.28 0.26 0.69 -0.75 4.49 4.41 1nqcA1 SER 4 HB2 -0.16 0.04 0.12 -0.04 3.95 3.91 1nqcA1 SER 4 HB3 -0.11 -0.04 -0.06 -0.04 3.93 3.68 1nqcA1 VAL 5 H -0.64 0.59 0.36 -0.55 8.24 8.00 1nqcA1 VAL 5 HA -0.41 0.18 0.76 -0.75 4.13 3.91 1nqcA1 VAL 5 HB -0.55 0.08 -0.01 -0.04 2.12 1.60 1nqcA1 VAL 5 HG13 -0.44 0.03 -0.29 -0.04 0.97 0.22 1nqcA1 VAL 5 HG23 -0.74 -0.02 -0.09 -0.04 0.95 0.06 1nqcA1 ASP 6 H -0.40 0.28 0.02 -0.55 8.40 7.74 1nqcA1 ASP 6 HA -0.05 0.17 0.76 -0.75 4.63 4.75 1nqcA1 ASP 6 HB2 -0.09 0.09 -0.15 -0.04 2.71 2.52 1nqcA1 ASP 6 HB3 -0.12 0.01 0.14 -0.04 2.70 2.68 1nqcA1 TRP 7 H 0.17 0.84 0.27 -0.55 7.97 8.71 1nqcA1 TRP 7 HA -0.00 0.10 0.43 -0.75 4.62 4.39 1nqcA1 TRP 7 HB2 0.04 0.06 0.16 -0.04 3.23 3.45 1nqcA1 TRP 7 HB3 0.03 -0.02 0.08 -0.04 3.23 3.27 1nqcA1 TRP 7 HD1 0.04 0.02 -0.23 -0.04 7.22 7.01 1nqcA1 TRP 7 HE1 0.02 0.59 -0.02 -0.04 10.20 10.76 1nqcA1 TRP 7 HE3 0.01 -0.12 0.04 -0.04 7.59 7.48 1nqcA1 TRP 7 HZ2 -0.01 0.22 -0.22 -0.04 7.44 7.39 1nqcA1 TRP 7 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.09 1nqcA1 TRP 7 HH2 -0.01 0.06 -0.12 -0.04 7.19 7.08 1nqcA1 ARG 8 H 0.09 0.09 -0.43 -0.55 8.46 7.65 1nqcA1 ARG 8 HA 0.12 0.05 0.44 -0.75 4.34 4.19 1nqcA1 ARG 8 HB2 -0.03 -0.01 -0.01 -0.04 1.90 1.81 1nqcA1 ARG 8 HB3 0.01 0.06 0.00 -0.04 1.80 1.83 1nqcA1 ARG 8 HG2 0.10 0.06 -0.04 -0.04 1.67 1.76 1nqcA1 ARG 8 HG3 0.05 -0.07 -0.03 -0.04 1.67 1.58 1nqcA1 ARG 8 HD2 -0.22 0.05 -0.05 -0.04 3.22 2.95 1nqcA1 ARG 8 HD3 -0.72 0.02 -0.08 -0.04 3.22 2.39 1nqcA1 GLU 9 H -0.03 0.39 -0.17 -0.55 8.60 8.25 1nqcA1 GLU 9 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1nqcA1 GLU 9 HB2 -0.10 0.12 0.08 -0.04 2.09 2.14 1nqcA1 GLU 9 HB3 -0.06 0.00 0.11 -0.04 1.99 2.01 1nqcA1 GLU 9 HG2 -0.05 -0.00 0.00 -0.04 2.34 2.26 1nqcA1 GLU 9 HG3 -0.06 -0.09 0.06 -0.04 2.34 2.20 1nqcA1 LYS 10 H 0.06 0.22 -0.51 -0.55 8.42 7.63 1nqcA1 LYS 10 HA 0.03 0.20 0.81 -0.75 4.32 4.59 1nqcA1 LYS 10 HB2 0.23 0.02 0.08 -0.04 1.87 2.16 1nqcA1 LYS 10 HB3 0.17 0.05 0.13 -0.04 1.79 2.10 1nqcA1 LYS 10 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.35 1nqcA1 LYS 10 HG3 -0.20 -0.08 -0.13 -0.04 1.46 1.01 1nqcA1 LYS 10 HD2 -0.75 -0.01 -0.02 -0.04 1.69 0.88 1nqcA1 LYS 10 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 1nqcA1 LYS 10 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1nqcA1 LYS 10 HE3 -0.40 -0.07 -0.03 -0.04 2.99 2.45 1nqcA1 GLY 11 H 0.08 0.31 -0.33 -0.55 8.43 7.94 1nqcA1 GLY 11 HA2 0.07 0.03 0.31 -0.51 4.01 3.91 1nqcA1 GLY 11 HA3 0.07 0.09 0.42 -0.51 4.01 4.07 1nqcA1 CYS 12 H 0.18 0.30 -0.08 -0.55 8.50 8.36 1nqcA1 CYS 12 HA 0.09 0.22 0.73 -0.75 4.58 4.86 1nqcA1 CYS 12 HB2 0.32 0.00 0.06 -0.04 2.97 3.30 1nqcA1 CYS 12 HB3 0.02 -0.07 0.20 -0.04 2.97 3.09 1nqcA1 VAL 13 H 0.12 0.17 -0.19 -0.55 8.24 7.79 1nqcA1 VAL 13 HA 0.09 0.19 0.95 -0.75 4.13 4.60 1nqcA1 VAL 13 HB 0.16 -0.04 -0.00 -0.04 2.12 2.20 1nqcA1 VAL 13 HG13 0.21 0.07 -0.11 -0.04 0.97 1.10 1nqcA1 VAL 13 HG23 0.20 0.00 -0.35 -0.04 0.95 0.76 1nqcA1 THR 14 H 0.07 0.10 0.04 -0.55 8.28 7.95 1nqcA1 THR 14 HA 0.07 0.14 0.47 -0.75 4.39 4.31 1nqcA1 THR 14 HB 0.05 -0.11 0.08 -0.04 4.32 4.30 1nqcA1 THR 14 HG23 0.05 0.00 -0.22 -0.04 1.22 1.01 1nqcA1 GLU 15 H 0.06 0.05 0.09 -0.55 8.60 8.25 1nqcA1 GLU 15 HA 0.10 0.07 0.35 -0.75 4.29 4.06 1nqcA1 GLU 15 HB2 0.05 -0.07 0.04 -0.04 2.09 2.06 1nqcA1 GLU 15 HB3 0.06 0.10 -0.01 -0.04 1.99 2.09 1nqcA1 GLU 15 HG2 0.06 0.03 0.06 -0.04 2.34 2.45 1nqcA1 GLU 15 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1nqcA1 VAL 16 H 0.12 0.11 0.15 -0.55 8.24 8.07 1nqcA1 VAL 16 HA -0.06 0.10 0.49 -0.75 4.13 3.90 1nqcA1 VAL 16 HB 0.12 -0.08 0.05 -0.04 2.12 2.17 1nqcA1 VAL 16 HG13 -0.03 0.06 -0.20 -0.04 0.97 0.76 1nqcA1 VAL 16 HG23 -0.06 0.05 0.08 -0.04 0.95 0.99 1nqcA1 LYS 17 H -0.20 0.18 0.21 -0.55 8.42 8.06 1nqcA1 LYS 17 HA -0.09 0.18 0.73 -0.75 4.32 4.39 1nqcA1 LYS 17 HB2 -0.99 -0.03 0.02 -0.04 1.87 0.83 1nqcA1 LYS 17 HB3 -0.59 -0.05 0.03 -0.04 1.79 1.14 1nqcA1 LYS 17 HG2 -0.10 0.13 -0.00 -0.04 1.46 1.45 1nqcA1 LYS 17 HG3 0.05 -0.07 -0.01 -0.04 1.46 1.39 1nqcA1 LYS 17 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 1nqcA1 LYS 17 HD3 -0.02 0.11 -0.52 -0.04 1.68 1.21 1nqcA1 LYS 17 HE2 0.07 -0.08 -0.04 -0.04 2.99 2.90 1nqcA1 LYS 17 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 1nqcA1 TYR 18 H -0.06 0.24 0.06 -0.55 8.29 7.99 1nqcA1 TYR 18 HA -0.05 0.10 0.67 -0.75 4.56 4.52 1nqcA1 TYR 18 HB2 0.03 -0.03 -0.15 -0.04 3.06 2.87 1nqcA1 TYR 18 HB3 0.03 0.04 0.10 -0.04 2.98 3.11 1nqcA1 TYR 18 HD2 0.10 0.04 -0.33 -0.04 7.15 6.91 1nqcA1 TYR 18 HE2 0.05 0.07 -0.04 -0.04 6.85 6.89 1nqcA1 GLN 19 H -0.22 0.60 0.25 -0.55 8.47 8.55 1nqcA1 GLN 19 HA 0.13 0.03 0.52 -0.75 4.36 4.30 1nqcA1 GLN 19 HB2 0.21 0.03 0.13 -0.04 2.15 2.48 1nqcA1 GLN 19 HB3 0.14 -0.10 0.06 -0.04 2.02 2.08 1nqcA1 GLN 19 HG2 0.16 0.26 0.26 -0.04 2.40 3.05 1nqcA1 GLN 19 HG3 0.00 0.21 0.02 -0.04 2.39 2.58 1nqcA1 GLN 19 HE21 0.27 -0.21 0.08 -0.04 6.97 7.08 1nqcA1 GLN 19 HE22 0.15 0.46 0.13 -0.04 7.69 8.38 1nqcA1 GLY 20 H -1.03 0.03 -0.12 -0.55 8.43 6.75 1nqcA1 GLY 20 HA2 -0.51 0.05 0.28 -0.51 4.01 3.32 1nqcA1 GLY 20 HA3 -0.10 0.10 0.51 -0.51 4.01 4.00 1nqcA1 SER 21 H -0.04 0.17 0.19 -0.55 8.46 8.23 1nqcA1 SER 21 HA -0.10 0.14 0.53 -0.75 4.49 4.31 1nqcA1 SER 21 HB2 -0.05 0.01 0.20 -0.04 3.95 4.08 1nqcA1 SER 21 HB3 -0.05 -0.02 0.10 -0.04 3.93 3.92 1nqcA1 CYS 22 H 0.01 0.26 -0.53 -0.55 8.50 7.69 1nqcA1 CYS 22 HA 0.03 0.18 0.77 -0.75 4.58 4.80 1nqcA1 CYS 22 HB2 0.01 0.22 -0.04 -0.04 2.97 3.12 1nqcA1 CYS 22 HB3 0.16 0.16 0.14 -0.04 2.97 3.39 1nqcA1 GLY 23 H 0.07 0.66 0.27 -0.55 8.43 8.88 1nqcA1 GLY 23 HA2 0.12 0.07 0.54 -0.51 4.01 4.24 1nqcA1 GLY 23 HA3 0.11 0.13 0.37 -0.51 4.01 4.11 1nqcA1 ALA 24 H 0.12 0.58 -0.27 -0.55 8.40 8.29 1nqcA1 ALA 24 HA -0.28 0.22 0.68 -0.75 4.34 4.20 1nqcA1 ALA 24 HB3 -0.19 0.01 -0.04 -0.04 1.41 1.16 1nqcA1 CYS 25 H 0.14 0.22 -0.26 -0.55 8.50 8.04 1nqcA1 CYS 25 HA 0.10 0.06 0.42 -0.75 4.58 4.40 1nqcA1 CYS 25 HB2 -0.17 0.35 0.16 -0.04 2.97 3.26 1nqcA1 CYS 25 HB3 0.26 0.05 0.14 -0.04 2.97 3.38 1nqcA1 TRP 26 H 0.18 0.17 -0.32 -0.55 7.97 7.45 1nqcA1 TRP 26 HA -0.15 0.07 0.33 -0.75 4.62 4.11 1nqcA1 TRP 26 HB2 -0.19 -0.07 -0.45 -0.04 3.23 2.48 1nqcA1 TRP 26 HB3 -0.18 0.14 -0.08 -0.04 3.23 3.07 1nqcA1 TRP 26 HD1 -0.12 0.07 0.02 -0.04 7.22 7.15 1nqcA1 TRP 26 HE1 -0.12 0.45 -0.06 -0.04 10.20 10.43 1nqcA1 TRP 26 HE3 -0.22 0.00 -0.48 -0.04 7.59 6.85 1nqcA1 TRP 26 HZ2 -0.14 -0.02 -0.06 -0.04 7.44 7.18 1nqcA1 TRP 26 HZ3 -0.22 0.01 -0.08 -0.04 7.13 6.80 1nqcA1 TRP 26 HH2 -0.20 0.35 -0.21 -0.04 7.19 7.09 1nqcA1 ALA 27 H -1.57 0.21 -0.31 -0.55 8.40 6.18 1nqcA1 ALA 27 HA -0.83 0.07 0.41 -0.75 4.34 3.24 1nqcA1 ALA 27 HB3 -1.42 0.03 0.08 -0.04 1.41 0.06 1nqcA1 PHE 28 H -0.48 0.46 -0.14 -0.55 8.34 7.62 1nqcA1 PHE 28 HA -0.24 0.00 0.42 -0.75 4.62 4.05 1nqcA1 PHE 28 HB2 -0.25 0.10 0.09 -0.04 3.15 3.06 1nqcA1 PHE 28 HB3 -0.20 0.04 -0.06 -0.04 3.06 2.80 1nqcA1 PHE 28 HD2 -0.25 0.03 -0.11 -0.04 7.28 6.91 1nqcA1 PHE 28 HE2 -0.50 0.01 -0.05 -0.04 7.38 6.79 1nqcA1 PHE 28 HZ -1.81 0.02 -0.09 -0.04 7.32 5.40 1nqcA1 SER 29 H -0.09 0.56 -0.21 -0.55 8.46 8.17 1nqcA1 SER 29 HA -0.03 0.05 0.27 -0.75 4.49 4.02 1nqcA1 SER 29 HB2 -0.10 0.04 -0.29 -0.04 3.95 3.56 1nqcA1 SER 29 HB3 -0.06 -0.02 0.06 -0.04 3.93 3.86 1nqcA1 ALA 30 H -0.14 0.44 -0.26 -0.55 8.40 7.89 1nqcA1 ALA 30 HA 0.03 0.05 0.37 -0.75 4.34 4.04 1nqcA1 ALA 30 HB3 -0.31 0.00 0.07 -0.04 1.41 1.13 1nqcA1 VAL 31 H -0.11 0.57 -0.09 -0.55 8.24 8.06 1nqcA1 VAL 31 HA 0.04 0.04 0.33 -0.75 4.13 3.79 1nqcA1 VAL 31 HB -0.02 -0.10 -0.05 -0.04 2.12 1.91 1nqcA1 VAL 31 HG13 -0.14 0.02 -0.29 -0.04 0.97 0.51 1nqcA1 VAL 31 HG23 -0.05 0.05 -0.02 -0.04 0.95 0.88 1nqcA1 GLY 32 H 0.02 0.50 -0.37 -0.55 8.43 8.04 1nqcA1 GLY 32 HA2 0.04 -0.03 0.41 -0.51 4.01 3.91 1nqcA1 GLY 32 HA3 0.03 0.09 0.27 -0.51 4.01 3.90 1nqcA1 ALA 33 H 0.09 0.46 -0.19 -0.55 8.40 8.23 1nqcA1 ALA 33 HA 0.01 0.08 0.42 -0.75 4.34 4.09 1nqcA1 ALA 33 HB3 0.17 0.02 0.12 -0.04 1.41 1.68 1nqcA1 LEU 34 H 0.11 0.41 -0.15 -0.55 8.37 8.19 1nqcA1 LEU 34 HA -0.02 0.07 0.49 -0.75 4.35 4.13 1nqcA1 LEU 34 HB2 0.11 0.01 0.04 -0.04 1.64 1.75 1nqcA1 LEU 34 HB3 0.06 0.01 0.04 -0.04 1.64 1.71 1nqcA1 LEU 34 HG 0.02 -0.02 -0.11 -0.04 1.64 1.49 1nqcA1 LEU 34 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.85 1nqcA1 LEU 34 HD23 0.06 -0.01 -0.23 -0.04 0.89 0.67 1nqcA1 GLU 35 H 0.03 0.70 -0.06 -0.55 8.60 8.72 1nqcA1 GLU 35 HA 0.02 0.01 0.48 -0.75 4.29 4.04 1nqcA1 GLU 35 HB2 0.03 0.13 0.21 -0.04 2.09 2.42 1nqcA1 GLU 35 HB3 0.03 -0.06 0.04 -0.04 1.99 1.97 1nqcA1 GLU 35 HG2 0.03 0.19 0.22 -0.04 2.34 2.75 1nqcA1 GLU 35 HG3 0.03 0.16 0.14 -0.04 2.34 2.63 1nqcA1 ALA 36 H -0.03 0.37 -0.24 -0.55 8.40 7.95 1nqcA1 ALA 36 HA -0.04 0.10 0.58 -0.75 4.34 4.23 1nqcA1 ALA 36 HB3 -0.19 0.05 0.20 -0.04 1.41 1.42 1nqcA1 GLN 37 H -0.08 0.34 -0.06 -0.55 8.47 8.12 1nqcA1 GLN 37 HA -0.10 0.08 0.53 -0.75 4.36 4.13 1nqcA1 GLN 37 HB2 -0.05 0.06 0.15 -0.04 2.15 2.27 1nqcA1 GLN 37 HB3 -0.04 -0.19 0.08 -0.04 2.02 1.83 1nqcA1 GLN 37 HG2 -0.09 0.20 0.15 -0.04 2.40 2.62 1nqcA1 GLN 37 HG3 -0.05 0.14 -0.02 -0.04 2.39 2.42 1nqcA1 GLN 37 HE21 -0.25 0.43 0.04 -0.04 6.97 7.15 1nqcA1 GLN 37 HE22 -0.20 -0.00 0.01 -0.04 7.69 7.46 1nqcA1 LEU 38 H -0.02 0.59 -0.18 -0.55 8.37 8.22 1nqcA1 LEU 38 HA 0.00 -0.04 0.46 -0.75 4.35 4.01 1nqcA1 LEU 38 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 1nqcA1 LEU 38 HB3 0.01 0.16 0.25 -0.04 1.64 2.02 1nqcA1 LEU 38 HG 0.02 0.07 -0.04 -0.04 1.64 1.65 1nqcA1 LEU 38 HD13 0.02 -0.04 0.14 -0.04 0.93 1.01 1nqcA1 LEU 38 HD23 0.03 -0.04 0.02 -0.04 0.89 0.86 1nqcA1 LYS 39 H 0.00 0.47 -0.12 -0.55 8.42 8.21 1nqcA1 LYS 39 HA 0.03 0.02 0.32 -0.75 4.32 3.93 1nqcA1 LYS 39 HB2 0.03 -0.04 0.01 -0.04 1.87 1.83 1nqcA1 LYS 39 HB3 0.02 0.13 0.19 -0.04 1.79 2.09 1nqcA1 LYS 39 HG2 0.07 0.08 -0.27 -0.04 1.46 1.31 1nqcA1 LYS 39 HG3 0.06 -0.00 -0.39 -0.04 1.46 1.09 1nqcA1 LYS 39 HD2 0.04 -0.20 -0.39 -0.04 1.69 1.10 1nqcA1 LYS 39 HD3 0.05 -0.09 -0.32 -0.04 1.68 1.28 1nqcA1 LYS 39 HE2 0.06 0.12 -0.03 -0.04 2.99 3.10 1nqcA1 LYS 39 HE3 0.06 -0.03 -0.07 -0.04 2.99 2.91 1nqcA1 LEU 40 H -0.02 0.54 -0.09 -0.55 8.37 8.26 1nqcA1 LEU 40 HA 0.04 0.04 0.46 -0.75 4.35 4.14 1nqcA1 LEU 40 HB2 -0.04 0.04 0.22 -0.04 1.64 1.82 1nqcA1 LEU 40 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 1nqcA1 LEU 40 HG -0.07 0.11 0.10 -0.04 1.64 1.74 1nqcA1 LEU 40 HD13 -0.30 -0.03 0.02 -0.04 0.93 0.58 1nqcA1 LEU 40 HD23 0.17 -0.02 0.02 -0.04 0.89 1.02 1nqcA1 LYS 41 H 0.00 0.49 -0.16 -0.55 8.42 8.19 1nqcA1 LYS 41 HA 0.01 0.13 0.77 -0.75 4.32 4.48 1nqcA1 LYS 41 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1nqcA1 LYS 41 HB3 0.01 0.02 0.12 -0.04 1.79 1.89 1nqcA1 LYS 41 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1nqcA1 LYS 41 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 1nqcA1 LYS 41 HD2 0.00 -0.12 0.03 -0.04 1.69 1.56 1nqcA1 LYS 41 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1nqcA1 LYS 41 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1nqcA1 LYS 41 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1nqcA1 THR 42 H 0.02 0.55 0.08 -0.55 8.28 8.38 1nqcA1 THR 42 HA 0.02 0.22 1.08 -0.75 4.39 4.95 1nqcA1 THR 42 HB 0.02 -0.06 0.15 -0.04 4.32 4.39 1nqcA1 THR 42 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1nqcA1 GLY 43 H 0.03 0.49 0.04 -0.55 8.43 8.43 1nqcA1 GLY 43 HA2 0.03 0.12 0.37 -0.51 4.01 4.02 1nqcA1 GLY 43 HA3 0.03 0.03 0.52 -0.51 4.01 4.07 1nqcA1 LYS 44 H 0.03 0.12 -0.30 -0.55 8.42 7.72 1nqcA1 LYS 44 HA 0.03 0.18 1.01 -0.75 4.32 4.79 1nqcA1 LYS 44 HB2 0.03 -0.02 -0.03 -0.04 1.87 1.81 1nqcA1 LYS 44 HB3 0.03 -0.03 -0.08 -0.04 1.79 1.66 1nqcA1 LYS 44 HG2 0.03 0.01 -0.10 -0.04 1.46 1.35 1nqcA1 LYS 44 HG3 0.02 0.14 -0.33 -0.04 1.46 1.25 1nqcA1 LYS 44 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1nqcA1 LYS 44 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 1nqcA1 LYS 44 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.92 1nqcA1 LYS 44 HE3 0.02 0.10 -0.01 -0.04 2.99 3.06 1nqcA1 LEU 45 H 0.04 0.18 0.12 -0.55 8.37 8.16 1nqcA1 LEU 45 HA 0.04 0.16 0.75 -0.75 4.35 4.54 1nqcA1 LEU 45 HB2 0.05 0.23 0.05 -0.04 1.64 1.93 1nqcA1 LEU 45 HB3 0.04 -0.07 0.14 -0.04 1.64 1.71 1nqcA1 LEU 45 HG 0.05 -0.12 -0.38 -0.04 1.64 1.15 1nqcA1 LEU 45 HD13 0.05 0.03 -0.27 -0.04 0.93 0.70 1nqcA1 LEU 45 HD23 0.06 0.02 -0.27 -0.04 0.89 0.66 1nqcA1 VAL 46 H 0.04 0.33 0.14 -0.55 8.24 8.19 1nqcA1 VAL 46 HA 0.04 0.12 0.85 -0.75 4.13 4.39 1nqcA1 VAL 46 HB 0.04 0.03 -0.02 -0.04 2.12 2.13 1nqcA1 VAL 46 HG13 0.05 0.02 -0.04 -0.04 0.97 0.96 1nqcA1 VAL 46 HG23 0.04 0.04 -0.31 -0.04 0.95 0.68 1nqcA1 THR 47 H 0.04 0.12 0.14 -0.55 8.28 8.03 1nqcA1 THR 47 HA 0.04 0.14 0.63 -0.75 4.39 4.45 1nqcA1 THR 47 HB 0.05 0.06 0.02 -0.04 4.32 4.41 1nqcA1 THR 47 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 1nqcA1 LEU 48 H 0.03 0.18 0.16 -0.55 8.37 8.19 1nqcA1 LEU 48 HA 0.04 0.11 0.74 -0.75 4.35 4.48 1nqcA1 LEU 48 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.54 1nqcA1 LEU 48 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 1nqcA1 LEU 48 HG 0.03 0.10 -0.10 -0.04 1.64 1.63 1nqcA1 LEU 48 HD13 0.04 0.02 -0.16 -0.04 0.93 0.78 1nqcA1 LEU 48 HD23 0.05 0.02 -0.30 -0.04 0.89 0.62 1nqcA1 SER 49 H 0.01 0.72 0.06 -0.55 8.46 8.71 1nqcA1 SER 49 HA -0.06 0.03 0.47 -0.75 4.49 4.18 1nqcA1 SER 49 HB2 0.02 0.28 -0.35 -0.04 3.95 3.85 1nqcA1 SER 49 HB3 -0.08 -0.05 0.10 -0.04 3.93 3.86 1nqcA1 ALA 50 H -0.20 0.27 0.22 -0.55 8.40 8.14 1nqcA1 ALA 50 HA -0.48 0.14 0.39 -0.75 4.34 3.63 1nqcA1 ALA 50 HB3 -1.05 0.01 -0.01 -0.04 1.41 0.33 1nqcA1 GLN 51 H -0.18 0.19 -0.15 -0.55 8.47 7.78 1nqcA1 GLN 51 HA -0.13 0.01 0.36 -0.75 4.36 3.84 1nqcA1 GLN 51 HB2 0.05 -0.09 -0.02 -0.04 2.15 2.05 1nqcA1 GLN 51 HB3 -0.29 0.20 -0.14 -0.04 2.02 1.74 1nqcA1 GLN 51 HG2 0.12 0.26 -0.02 -0.04 2.40 2.72 1nqcA1 GLN 51 HG3 -0.01 -0.03 -0.12 -0.04 2.39 2.19 1nqcA1 GLN 51 HE21 -0.08 0.38 0.14 -0.04 6.97 7.38 1nqcA1 GLN 51 HE22 -0.02 -0.06 0.04 -0.04 7.69 7.61 1nqcA1 ASN 52 H -0.55 0.15 -0.45 -0.55 8.53 7.14 1nqcA1 ASN 52 HA -0.73 0.03 0.32 -0.75 4.76 3.63 1nqcA1 ASN 52 HB2 -0.45 0.01 0.07 -0.04 2.88 2.47 1nqcA1 ASN 52 HB3 -0.18 0.24 0.08 -0.04 2.79 2.89 1nqcA1 ASN 52 HD21 0.32 0.07 -0.03 -0.04 7.03 7.35 1nqcA1 ASN 52 HD22 -0.02 -0.06 0.07 -0.04 7.74 7.69 1nqcA1 LEU 53 H -0.32 0.29 -0.37 -0.55 8.37 7.41 1nqcA1 LEU 53 HA -0.33 0.05 0.43 -0.75 4.35 3.74 1nqcA1 LEU 53 HB2 -0.54 0.11 0.17 -0.04 1.64 1.34 1nqcA1 LEU 53 HB3 -0.33 -0.03 0.01 -0.04 1.64 1.25 1nqcA1 LEU 53 HG -0.18 0.08 0.01 -0.04 1.64 1.51 1nqcA1 LEU 53 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 1nqcA1 LEU 53 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1nqcA1 VAL 54 H -0.33 0.45 -0.06 -0.55 8.24 7.75 1nqcA1 VAL 54 HA 0.13 -0.00 0.31 -0.75 4.13 3.82 1nqcA1 VAL 54 HB -0.12 0.08 0.15 -0.04 2.12 2.18 1nqcA1 VAL 54 HG13 0.03 -0.04 -0.21 -0.04 0.97 0.71 1nqcA1 VAL 54 HG23 -0.29 0.02 -0.08 -0.04 0.95 0.56 1nqcA1 ASP 55 H -0.12 0.64 -0.19 -0.55 8.40 8.19 1nqcA1 ASP 55 HA 0.02 0.09 0.47 -0.75 4.63 4.45 1nqcA1 ASP 55 HB2 0.09 -0.05 -0.04 -0.04 2.71 2.68 1nqcA1 ASP 55 HB3 0.11 0.02 -0.45 -0.04 2.70 2.34 1nqcA1 CYS 56 H -0.17 0.36 -0.21 -0.55 8.50 7.94 1nqcA1 CYS 56 HA -0.04 0.17 1.02 -0.75 4.58 4.97 1nqcA1 CYS 56 HB2 -0.53 0.11 0.06 -0.04 2.97 2.57 1nqcA1 CYS 56 HB3 -0.03 -0.02 0.05 -0.04 2.97 2.92 1nqcA1 SER 57 H -0.39 0.51 0.08 -0.55 8.46 8.11 1nqcA1 SER 57 HA -0.42 0.07 0.69 -0.75 4.49 4.08 1nqcA1 SER 57 HB2 -0.75 -0.03 0.14 -0.04 3.95 3.27 1nqcA1 SER 57 HB3 -0.06 0.09 0.26 -0.04 3.93 4.18 1nqcA1 THR 58 H 0.11 0.26 -0.15 -0.55 8.28 7.95 1nqcA1 THR 58 HA -0.01 0.26 0.82 -0.75 4.39 4.70 1nqcA1 THR 58 HB 0.01 -0.09 0.17 -0.04 4.32 4.37 1nqcA1 THR 58 HG23 0.01 0.01 -0.35 -0.04 1.22 0.85 1nqcA1 GLU 59 H 0.01 0.19 0.13 -0.55 8.60 8.38 1nqcA1 GLU 59 HA -0.03 0.13 0.34 -0.75 4.29 3.99 1nqcA1 GLU 59 HB2 -0.02 0.06 0.12 -0.04 2.09 2.22 1nqcA1 GLU 59 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.07 1nqcA1 GLU 59 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 1nqcA1 GLU 59 HG3 -0.04 0.04 -0.53 -0.04 2.34 1.77 1nqcA1 LYS 60 H -0.01 0.09 -0.17 -0.55 8.42 7.78 1nqcA1 LYS 60 HA -0.15 0.08 0.40 -0.75 4.32 3.90 1nqcA1 LYS 60 HB2 -0.13 0.01 0.10 -0.04 1.87 1.81 1nqcA1 LYS 60 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.67 1nqcA1 LYS 60 HG2 -0.39 0.02 -0.03 -0.04 1.46 1.02 1nqcA1 LYS 60 HG3 -1.43 0.03 -0.33 -0.04 1.46 -0.31 1nqcA1 LYS 60 HD2 -0.31 0.01 0.13 -0.04 1.69 1.48 1nqcA1 LYS 60 HD3 -0.18 -0.01 0.04 -0.04 1.68 1.49 1nqcA1 LYS 60 HE2 -0.40 -0.00 -0.04 -0.04 2.99 2.51 1nqcA1 LYS 60 HE3 -0.16 -0.00 0.01 -0.04 2.99 2.80 1nqcA1 TYR 61 H 0.07 0.52 -0.44 -0.55 8.29 7.89 1nqcA1 TYR 61 HA -0.01 0.21 0.85 -0.75 4.56 4.86 1nqcA1 TYR 61 HB2 -0.06 0.07 -0.13 -0.04 3.06 2.90 1nqcA1 TYR 61 HB3 -0.03 -0.10 0.06 -0.04 2.98 2.88 1nqcA1 TYR 61 HD2 0.03 -0.07 -0.02 -0.04 7.15 7.05 1nqcA1 TYR 61 HE2 0.13 0.03 -0.13 -0.04 6.85 6.83 1nqcA1 GLY 62 H -0.02 0.55 -0.20 -0.55 8.43 8.21 1nqcA1 GLY 62 HA2 -0.00 0.05 0.27 -0.51 4.01 3.82 1nqcA1 GLY 62 HA3 0.07 0.02 0.41 -0.51 4.01 4.00 1nqcA1 ASN 63 H -0.06 0.27 -0.49 -0.55 8.53 7.71 1nqcA1 ASN 63 HA -0.49 0.14 0.80 -0.75 4.76 4.45 1nqcA1 ASN 63 HB2 -0.26 0.30 0.06 -0.04 2.88 2.94 1nqcA1 ASN 63 HB3 -0.89 -0.10 0.11 -0.04 2.79 1.87 1nqcA1 ASN 63 HD21 -0.20 -0.10 -0.16 -0.04 7.03 6.53 1nqcA1 ASN 63 HD22 -0.21 0.21 -0.08 -0.04 7.74 7.62 1nqcA1 LYS 64 H -0.43 0.84 0.29 -0.55 8.42 8.56 1nqcA1 LYS 64 HA -0.08 0.16 0.87 -0.75 4.32 4.51 1nqcA1 LYS 64 HB2 -0.15 0.11 -0.17 -0.04 1.87 1.62 1nqcA1 LYS 64 HB3 -0.07 -0.08 0.10 -0.04 1.79 1.69 1nqcA1 LYS 64 HG2 -0.09 -0.00 -0.22 -0.04 1.46 1.11 1nqcA1 LYS 64 HG3 -0.18 0.03 -0.40 -0.04 1.46 0.88 1nqcA1 LYS 64 HD2 -0.14 0.07 -0.09 -0.04 1.69 1.50 1nqcA1 LYS 64 HD3 -0.08 -0.05 -0.04 -0.04 1.68 1.47 1nqcA1 LYS 64 HE2 -0.06 -0.03 -0.09 -0.04 2.99 2.77 1nqcA1 LYS 64 HE3 -0.08 0.05 -0.09 -0.04 2.99 2.83 1nqcA1 GLY 65 H 0.02 0.18 -0.13 -0.55 8.43 7.96 1nqcA1 GLY 65 HA2 0.35 0.08 0.31 -0.51 4.01 4.25 1nqcA1 GLY 65 HA3 0.11 0.04 0.36 -0.51 4.01 4.01 1nqcA1 CYS 66 H 0.07 0.17 0.14 -0.55 8.50 8.33 1nqcA1 CYS 66 HA 0.12 -0.03 0.22 -0.75 4.58 4.14 1nqcA1 CYS 66 HB2 0.03 0.09 0.07 -0.04 2.97 3.11 1nqcA1 CYS 66 HB3 0.03 0.01 0.14 -0.04 2.97 3.11 1nqcA1 ASN 67 H 0.04 0.61 -0.48 -0.55 8.53 8.15 1nqcA1 ASN 67 HA 0.01 0.16 0.98 -0.75 4.76 5.15 1nqcA1 ASN 67 HB2 -0.03 0.15 0.12 -0.04 2.88 3.08 1nqcA1 ASN 67 HB3 -0.04 -0.02 0.20 -0.04 2.79 2.89 1nqcA1 ASN 67 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 1nqcA1 ASN 67 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 1nqcA1 GLY 68 H 0.14 0.41 -0.32 -0.55 8.43 8.12 1nqcA1 GLY 68 HA2 0.01 -0.01 0.38 -0.51 4.01 3.89 1nqcA1 GLY 68 HA3 -0.20 0.24 0.90 -0.51 4.01 4.44 1nqcA1 GLY 69 H -0.74 0.25 0.21 -0.55 8.43 7.61 1nqcA1 GLY 69 HA2 -1.27 0.19 0.51 -0.51 4.01 2.93 1nqcA1 GLY 69 HA3 -2.87 0.02 0.29 -0.51 4.01 0.94 1nqcA1 PHE 70 H -0.72 0.27 0.09 -0.55 8.34 7.42 1nqcA1 PHE 70 HA -0.17 0.21 0.96 -0.75 4.62 4.86 1nqcA1 PHE 70 HB2 -0.23 -0.02 0.04 -0.04 3.15 2.90 1nqcA1 PHE 70 HB3 -0.18 -0.07 0.02 -0.04 3.06 2.79 1nqcA1 PHE 70 HD2 -0.22 0.03 -0.06 -0.04 7.28 7.00 1nqcA1 PHE 70 HE2 -0.18 0.10 -0.04 -0.04 7.38 7.22 1nqcA1 PHE 70 HZ -0.15 0.03 -0.05 -0.04 7.32 7.11 1nqcA1 MET 71 H 0.03 0.24 0.11 -0.55 8.47 8.30 1nqcA1 MET 71 HA -0.18 0.13 0.43 -0.75 4.52 4.14 1nqcA1 MET 71 HB2 -0.09 0.04 0.06 -0.04 2.15 2.12 1nqcA1 MET 71 HB3 -0.47 0.06 -0.04 -0.04 2.03 1.54 1nqcA1 MET 71 HG2 -0.05 0.07 -0.06 -0.04 2.63 2.55 1nqcA1 MET 71 HG3 -0.07 0.17 0.07 -0.04 2.56 2.68 1nqcA1 MET 71 HE3 0.02 0.04 -0.18 -0.04 2.10 1.95 1nqcA1 THR 72 H -0.11 0.12 -0.11 -0.55 8.28 7.64 1nqcA1 THR 72 HA -0.40 0.12 0.31 -0.75 4.39 3.67 1nqcA1 THR 72 HB -0.18 0.07 -0.07 -0.04 4.32 4.10 1nqcA1 THR 72 HG23 0.07 0.02 -0.06 -0.04 1.22 1.21 1nqcA1 THR 73 H -0.07 0.09 -0.29 -0.55 8.28 7.46 1nqcA1 THR 73 HA 0.04 0.11 0.44 -0.75 4.39 4.22 1nqcA1 THR 73 HB 0.23 0.00 0.14 -0.04 4.32 4.65 1nqcA1 THR 73 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 1nqcA1 ALA 74 H -0.15 0.25 -0.46 -0.55 8.40 7.50 1nqcA1 ALA 74 HA -0.01 0.05 0.49 -0.75 4.34 4.11 1nqcA1 ALA 74 HB3 -0.03 0.04 0.07 -0.04 1.41 1.44 1nqcA1 PHE 75 H -0.44 0.50 -0.14 -0.55 8.34 7.71 1nqcA1 PHE 75 HA -0.05 0.02 0.31 -0.75 4.62 4.14 1nqcA1 PHE 75 HB2 -0.59 0.13 0.03 -0.04 3.15 2.69 1nqcA1 PHE 75 HB3 -0.06 -0.01 -0.10 -0.04 3.06 2.85 1nqcA1 PHE 75 HD2 -0.27 -0.03 -0.12 -0.04 7.28 6.82 1nqcA1 PHE 75 HE2 -0.03 0.08 -0.13 -0.04 7.38 7.26 1nqcA1 PHE 75 HZ 0.00 0.03 -0.03 -0.04 7.32 7.29 1nqcA1 GLN 76 H -0.03 0.36 -0.30 -0.55 8.47 7.96 1nqcA1 GLN 76 HA 0.20 0.05 0.35 -0.75 4.36 4.21 1nqcA1 GLN 76 HB2 0.21 0.03 0.07 -0.04 2.15 2.41 1nqcA1 GLN 76 HB3 0.27 0.09 0.09 -0.04 2.02 2.43 1nqcA1 GLN 76 HG2 0.22 0.01 -0.02 -0.04 2.40 2.56 1nqcA1 GLN 76 HG3 0.31 -0.02 -0.12 -0.04 2.39 2.52 1nqcA1 GLN 76 HE21 0.10 0.05 -0.01 -0.04 6.97 7.08 1nqcA1 GLN 76 HE22 0.13 -0.04 0.02 -0.04 7.69 7.76 1nqcA1 TYR 77 H -0.11 0.48 -0.26 -0.55 8.29 7.84 1nqcA1 TYR 77 HA -0.42 0.01 0.37 -0.75 4.56 3.77 1nqcA1 TYR 77 HB2 -1.48 -0.04 0.12 -0.04 3.06 1.62 1nqcA1 TYR 77 HB3 -0.43 0.15 0.21 -0.04 2.98 2.87 1nqcA1 TYR 77 HD2 -0.23 0.02 -0.08 -0.04 7.15 6.81 1nqcA1 TYR 77 HE2 -0.11 -0.02 -0.11 -0.04 6.85 6.57 1nqcA1 ILE 78 H -0.01 0.44 -0.25 -0.55 8.25 7.89 1nqcA1 ILE 78 HA -0.41 0.08 0.28 -0.75 4.18 3.38 1nqcA1 ILE 78 HB 0.05 0.13 -0.00 -0.04 1.89 2.03 1nqcA1 ILE 78 HG12 0.08 -0.04 -0.12 -0.04 1.49 1.36 1nqcA1 ILE 78 HG13 0.13 0.28 0.01 -0.04 1.21 1.59 1nqcA1 ILE 78 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1nqcA1 ILE 78 HD13 0.12 -0.04 -0.19 -0.04 0.88 0.73 1nqcA1 ILE 79 H -0.01 0.42 -0.32 -0.55 8.25 7.79 1nqcA1 ILE 79 HA -0.02 0.21 0.55 -0.75 4.18 4.17 1nqcA1 ILE 79 HB 0.07 0.05 0.17 -0.04 1.89 2.15 1nqcA1 ILE 79 HG12 0.04 0.13 -0.42 -0.04 1.49 1.20 1nqcA1 ILE 79 HG13 0.08 0.04 -0.12 -0.04 1.21 1.17 1nqcA1 ILE 79 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.80 1nqcA1 ILE 79 HD13 0.20 -0.06 -0.28 -0.04 0.88 0.70 1nqcA1 ASP 80 H -0.02 0.71 0.06 -0.55 8.40 8.61 1nqcA1 ASP 80 HA -0.00 0.01 0.37 -0.75 4.63 4.26 1nqcA1 ASP 80 HB2 0.06 0.03 0.13 -0.04 2.71 2.89 1nqcA1 ASP 80 HB3 0.07 -0.06 0.01 -0.04 2.70 2.67 1nqcA1 ASN 81 H -0.37 0.68 -0.16 -0.55 8.53 8.13 1nqcA1 ASN 81 HA -0.21 0.01 0.48 -0.75 4.76 4.29 1nqcA1 ASN 81 HB2 -1.11 -0.01 0.07 -0.04 2.88 1.79 1nqcA1 ASN 81 HB3 -0.78 0.07 0.06 -0.04 2.79 2.10 1nqcA1 ASN 81 HD21 -2.54 -0.20 -0.13 -0.04 7.03 4.12 1nqcA1 ASN 81 HD22 -0.98 0.55 -0.05 -0.04 7.74 7.21 1nqcA1 LYS 82 H -0.15 0.36 -0.43 -0.55 8.42 7.64 1nqcA1 LYS 82 HA -0.05 0.07 0.37 -0.75 4.32 3.95 1nqcA1 LYS 82 HB2 -0.02 0.21 -0.03 -0.04 1.87 1.98 1nqcA1 LYS 82 HB3 0.00 -0.11 0.26 -0.04 1.79 1.90 1nqcA1 LYS 82 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1nqcA1 LYS 82 HG3 -0.03 0.17 -0.12 -0.04 1.46 1.43 1nqcA1 LYS 82 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 1nqcA1 LYS 82 HD3 0.00 -0.07 0.01 -0.04 1.68 1.59 1nqcA1 LYS 82 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 1nqcA1 LYS 82 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 1nqcA1 GLY 83 H -0.20 0.30 -0.05 -0.55 8.43 7.94 1nqcA1 GLY 83 HA2 0.01 0.14 0.46 -0.51 4.01 4.12 1nqcA1 GLY 83 HA3 0.09 0.11 0.67 -0.51 4.01 4.37 1nqcA1 ILE 84 H 0.12 0.51 0.30 -0.55 8.25 8.62 1nqcA1 ILE 84 HA 0.18 0.09 0.64 -0.75 4.18 4.34 1nqcA1 ILE 84 HB 0.06 0.06 -0.14 -0.04 1.89 1.82 1nqcA1 ILE 84 HG12 0.07 0.10 -0.06 -0.04 1.49 1.56 1nqcA1 ILE 84 HG13 0.10 -0.07 0.08 -0.04 1.21 1.27 1nqcA1 ILE 84 HG23 0.06 0.02 -0.15 -0.04 0.93 0.81 1nqcA1 ILE 84 HD13 -0.00 0.04 -0.12 -0.04 0.88 0.76 1nqcA1 ASP 85 H 0.33 0.08 0.08 -0.55 8.40 8.34 1nqcA1 ASP 85 HA 0.19 0.23 0.61 -0.75 4.63 4.90 1nqcA1 ASP 85 HB2 0.32 -0.08 0.04 -0.04 2.71 2.95 1nqcA1 ASP 85 HB3 0.20 0.10 0.02 -0.04 2.70 2.98 1nqcA1 SER 86 H 0.13 0.44 0.22 -0.55 8.46 8.70 1nqcA1 SER 86 HA 0.07 0.15 0.55 -0.75 4.49 4.50 1nqcA1 SER 86 HB2 0.06 -0.01 0.15 -0.04 3.95 4.11 1nqcA1 SER 86 HB3 0.08 0.19 0.13 -0.04 3.93 4.29 1nqcA1 ASP 87 H 0.05 0.75 0.17 -0.55 8.40 8.82 1nqcA1 ASP 87 HA 0.05 0.08 0.18 -0.75 4.63 4.19 1nqcA1 ASP 87 HB2 0.04 0.10 -0.45 -0.04 2.71 2.36 1nqcA1 ASP 87 HB3 0.05 0.02 -0.07 -0.04 2.70 2.66 1nqcA1 ALA 88 H 0.04 0.12 -0.13 -0.55 8.40 7.88 1nqcA1 ALA 88 HA 0.03 0.07 0.31 -0.75 4.34 3.99 1nqcA1 ALA 88 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1nqcA1 SER 89 H -0.00 0.02 -0.42 -0.55 8.46 7.51 1nqcA1 SER 89 HA -0.23 0.14 0.50 -0.75 4.49 4.14 1nqcA1 SER 89 HB2 -0.91 0.01 0.06 -0.04 3.95 3.08 1nqcA1 SER 89 HB3 -0.22 -0.02 0.05 -0.04 3.93 3.70 1nqcA1 TYR 90 H 0.10 0.24 -0.53 -0.55 8.29 7.55 1nqcA1 TYR 90 HA -0.05 0.18 0.68 -0.75 4.56 4.61 1nqcA1 TYR 90 HB2 -0.01 -0.03 -0.23 -0.04 3.06 2.75 1nqcA1 TYR 90 HB3 0.02 -0.09 0.08 -0.04 2.98 2.94 1nqcA1 TYR 90 HD2 0.05 0.07 -0.18 -0.04 7.15 7.04 1nqcA1 TYR 90 HE2 0.07 -0.03 -0.19 -0.04 6.85 6.66 1nqcA1 PRO 91 HA 0.11 0.01 0.39 -0.51 4.44 4.45 1nqcA1 PRO 91 HB2 0.07 -0.00 -0.14 -0.04 2.28 2.16 1nqcA1 PRO 91 HB3 0.07 -0.00 0.03 -0.04 2.02 2.08 1nqcA1 PRO 91 HG2 0.02 0.01 -0.02 -0.04 2.03 1.99 1nqcA1 PRO 91 HG3 0.03 0.20 -0.02 -0.04 2.03 2.20 1nqcA1 PRO 91 HD2 0.07 0.05 0.00 -0.04 3.68 3.76 1nqcA1 PRO 91 HD3 0.02 0.27 -0.49 -0.04 3.65 3.41 1nqcA1 TYR 92 H 0.22 0.14 0.15 -0.55 8.29 8.25 1nqcA1 TYR 92 HA -0.01 -0.01 0.63 -0.75 4.56 4.42 1nqcA1 TYR 92 HB2 0.08 -0.08 0.13 -0.04 3.06 3.15 1nqcA1 TYR 92 HB3 0.12 0.08 0.16 -0.04 2.98 3.30 1nqcA1 TYR 92 HD2 0.01 0.01 -0.04 -0.04 7.15 7.08 1nqcA1 TYR 92 HE2 -0.03 0.12 0.00 -0.04 6.85 6.90 1nqcA1 LYS 93 H -0.38 0.06 0.20 -0.55 8.42 7.74 1nqcA1 LYS 93 HA -0.16 0.27 0.84 -0.75 4.32 4.51 1nqcA1 LYS 93 HB2 -0.13 -0.03 -0.04 -0.04 1.87 1.63 1nqcA1 LYS 93 HB3 -0.09 0.04 0.05 -0.04 1.79 1.74 1nqcA1 LYS 93 HG2 -0.01 0.09 -0.26 -0.04 1.46 1.23 1nqcA1 LYS 93 HG3 -0.01 0.02 -0.10 -0.04 1.46 1.33 1nqcA1 LYS 93 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 1nqcA1 LYS 93 HD3 -0.01 0.07 -0.32 -0.04 1.68 1.38 1nqcA1 LYS 93 HE2 0.03 0.06 -0.17 -0.04 2.99 2.86 1nqcA1 LYS 93 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 1nqcA1 ALA 94 H -1.60 -0.04 0.03 -0.55 8.40 6.25 1nqcA1 ALA 94 HA -0.47 -0.04 0.31 -0.75 4.34 3.39 1nqcA1 ALA 94 HB3 -0.12 0.06 0.04 -0.04 1.41 1.34 1nqcA1 MET 95 H -0.23 0.10 -0.17 -0.55 8.47 7.62 1nqcA1 MET 95 HA -0.05 0.13 0.67 -0.75 4.52 4.52 1nqcA1 MET 95 HB2 -0.09 0.00 -0.27 -0.04 2.15 1.75 1nqcA1 MET 95 HB3 -0.04 0.10 -0.23 -0.04 2.03 1.81 1nqcA1 MET 95 HG2 -0.04 -0.01 -0.04 -0.04 2.63 2.51 1nqcA1 MET 95 HG3 -0.04 -0.05 0.10 -0.04 2.56 2.54 1nqcA1 MET 95 HE3 -0.03 -0.03 0.03 -0.04 2.10 2.03 1nqcA1 ASP 96 H -0.02 0.18 0.11 -0.55 8.40 8.13 1nqcA1 ASP 96 HA 0.00 0.04 0.55 -0.75 4.63 4.47 1nqcA1 ASP 96 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1nqcA1 ASP 96 HB3 0.01 0.12 0.00 -0.04 2.70 2.79 1nqcA1 GLN 97 H 0.02 0.17 0.12 -0.55 8.47 8.23 1nqcA1 GLN 97 HA 0.01 0.20 0.87 -0.75 4.36 4.68 1nqcA1 GLN 97 HB2 0.08 0.07 -0.08 -0.04 2.15 2.18 1nqcA1 GLN 97 HB3 0.03 -0.03 0.09 -0.04 2.02 2.07 1nqcA1 GLN 97 HG2 -0.00 0.05 -0.33 -0.04 2.40 2.08 1nqcA1 GLN 97 HG3 0.00 0.04 -0.35 -0.04 2.39 2.04 1nqcA1 GLN 97 HE21 0.16 0.05 -0.08 -0.04 6.97 7.06 1nqcA1 GLN 97 HE22 0.19 -0.01 -0.09 -0.04 7.69 7.73 1nqcA1 LYS 98 H 0.03 0.10 0.10 -0.55 8.42 8.09 1nqcA1 LYS 98 HA 0.04 0.09 0.53 -0.75 4.32 4.22 1nqcA1 LYS 98 HB2 0.02 -0.00 0.02 -0.04 1.87 1.87 1nqcA1 LYS 98 HB3 0.03 0.07 0.06 -0.04 1.79 1.91 1nqcA1 LYS 98 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 1nqcA1 LYS 98 HG3 0.02 -0.05 0.04 -0.04 1.46 1.42 1nqcA1 LYS 98 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1nqcA1 LYS 98 HD3 0.01 0.03 0.01 -0.04 1.68 1.70 1nqcA1 LYS 98 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1nqcA1 LYS 98 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1nqcA1 CYS 99 H 0.07 0.11 0.16 -0.55 8.50 8.29 1nqcA1 CYS 99 HA 0.17 -0.02 0.31 -0.75 4.58 4.29 1nqcA1 CYS 99 HB2 0.09 0.17 0.07 -0.04 2.97 3.26 1nqcA1 CYS 99 HB3 0.09 -0.01 0.18 -0.04 2.97 3.19 1nqcA1 GLN 100 H 0.30 0.08 0.08 -0.55 8.47 8.38 1nqcA1 GLN 100 HA 0.02 0.24 0.75 -0.75 4.36 4.61 1nqcA1 GLN 100 HB2 -0.09 0.07 -0.20 -0.04 2.15 1.88 1nqcA1 GLN 100 HB3 -0.50 -0.04 0.03 -0.04 2.02 1.47 1nqcA1 GLN 100 HG2 -0.17 -0.01 0.01 -0.04 2.40 2.18 1nqcA1 GLN 100 HG3 -0.21 -0.03 0.10 -0.04 2.39 2.21 1nqcA1 GLN 100 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1nqcA1 GLN 100 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.55 1nqcA1 TYR 101 H 0.34 0.05 -0.06 -0.55 8.29 8.07 1nqcA1 TYR 101 HA 0.29 -0.01 0.37 -0.75 4.56 4.46 1nqcA1 TYR 101 HB2 0.28 -0.02 0.06 -0.04 3.06 3.33 1nqcA1 TYR 101 HB3 0.18 0.04 0.02 -0.04 2.98 3.18 1nqcA1 TYR 101 HD2 0.15 -0.07 -0.16 -0.04 7.15 7.03 1nqcA1 TYR 101 HE2 0.07 -0.05 -0.34 -0.04 6.85 6.49 1nqcA1 ASP 102 H -0.59 0.15 0.05 -0.55 8.40 7.47 1nqcA1 ASP 102 HA -0.23 0.17 0.74 -0.75 4.63 4.55 1nqcA1 ASP 102 HB2 -0.04 0.21 -0.17 -0.04 2.71 2.67 1nqcA1 ASP 102 HB3 0.08 -0.05 0.12 -0.04 2.70 2.81 1nqcA1 SER 103 H -0.23 0.26 0.05 -0.55 8.46 8.00 1nqcA1 SER 103 HA -0.18 0.06 0.29 -0.75 4.49 3.91 1nqcA1 SER 103 HB2 0.04 0.08 0.08 -0.04 3.95 4.11 1nqcA1 SER 103 HB3 0.15 0.09 0.07 -0.04 3.93 4.20 1nqcA1 LYS 104 H -0.20 0.02 -0.50 -0.55 8.42 7.19 1nqcA1 LYS 104 HA -0.20 0.10 0.39 -0.75 4.32 3.86 1nqcA1 LYS 104 HB2 -0.56 -0.01 -0.03 -0.04 1.87 1.23 1nqcA1 LYS 104 HB3 -0.55 0.04 0.02 -0.04 1.79 1.25 1nqcA1 LYS 104 HG2 -0.16 0.04 0.02 -0.04 1.46 1.31 1nqcA1 LYS 104 HG3 -0.15 -0.08 0.01 -0.04 1.46 1.20 1nqcA1 LYS 104 HD2 -0.18 0.02 -0.00 -0.04 1.69 1.48 1nqcA1 LYS 104 HD3 -0.10 0.00 -0.00 -0.04 1.68 1.54 1nqcA1 LYS 104 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1nqcA1 LYS 104 HE3 -0.32 0.02 -0.04 -0.04 2.99 2.61 1nqcA1 TYR 105 H -0.13 0.49 -0.27 -0.55 8.29 7.83 1nqcA1 TYR 105 HA -0.01 0.26 0.86 -0.75 4.56 4.91 1nqcA1 TYR 105 HB2 -0.06 0.04 0.07 -0.04 3.06 3.07 1nqcA1 TYR 105 HB3 0.01 -0.16 0.18 -0.04 2.98 2.96 1nqcA1 TYR 105 HD2 -0.05 0.01 -0.01 -0.04 7.15 7.06 1nqcA1 TYR 105 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1nqcA1 ARG 106 H -0.01 0.42 -0.28 -0.55 8.46 8.04 1nqcA1 ARG 106 HA 0.16 -0.05 0.29 -0.75 4.34 3.99 1nqcA1 ARG 106 HB2 0.14 -0.07 0.09 -0.04 1.90 2.03 1nqcA1 ARG 106 HB3 0.06 0.10 0.12 -0.04 1.80 2.03 1nqcA1 ARG 106 HG2 0.08 -0.04 -0.25 -0.04 1.67 1.42 1nqcA1 ARG 106 HG3 0.14 -0.11 0.14 -0.04 1.67 1.81 1nqcA1 ARG 106 HD2 0.07 0.01 0.03 -0.04 3.22 3.28 1nqcA1 ARG 106 HD3 0.15 0.05 0.17 -0.04 3.22 3.55 1nqcA1 ALA 107 H 0.12 0.49 0.44 -0.55 8.40 8.90 1nqcA1 ALA 107 HA 0.06 0.24 0.93 -0.75 4.34 4.83 1nqcA1 ALA 107 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.39 1nqcA1 ALA 108 H 0.08 0.23 0.25 -0.55 8.40 8.42 1nqcA1 ALA 108 HA 0.04 0.15 0.48 -0.75 4.34 4.25 1nqcA1 ALA 108 HB3 0.04 0.03 -0.09 -0.04 1.41 1.35 1nqcA1 THR 109 H 0.02 0.27 0.16 -0.55 8.28 8.18 1nqcA1 THR 109 HA 0.01 0.13 0.69 -0.75 4.39 4.47 1nqcA1 THR 109 HB 0.00 0.06 -0.03 -0.04 4.32 4.31 1nqcA1 THR 109 HG23 0.02 0.03 -0.24 -0.04 1.22 0.99 1nqcA1 CYS 110 H -0.01 0.36 0.01 -0.55 8.50 8.32 1nqcA1 CYS 110 HA -0.01 0.17 0.74 -0.75 4.58 4.72 1nqcA1 CYS 110 HB2 0.02 -0.03 -0.22 -0.04 2.97 2.70 1nqcA1 CYS 110 HB3 0.02 -0.03 -0.13 -0.04 2.97 2.79 1nqcA1 SER 111 H -0.02 0.58 0.38 -0.55 8.46 8.86 1nqcA1 SER 111 HA -0.00 0.18 0.94 -0.75 4.49 4.85 1nqcA1 SER 111 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.90 1nqcA1 SER 111 HB3 -0.01 0.10 0.01 -0.04 3.93 4.00 1nqcA1 LYS 112 H -0.02 0.33 0.27 -0.55 8.42 8.45 1nqcA1 LYS 112 HA -0.01 0.09 0.46 -0.75 4.32 4.11 1nqcA1 LYS 112 HB2 -0.13 -0.00 0.11 -0.04 1.87 1.81 1nqcA1 LYS 112 HB3 -0.06 0.17 -0.21 -0.04 1.79 1.65 1nqcA1 LYS 112 HG2 -0.05 -0.08 -0.12 -0.04 1.46 1.17 1nqcA1 LYS 112 HG3 -0.11 0.00 -0.37 -0.04 1.46 0.95 1nqcA1 LYS 112 HD2 -0.04 0.03 -0.14 -0.04 1.69 1.50 1nqcA1 LYS 112 HD3 -0.04 -0.02 -0.13 -0.04 1.68 1.45 1nqcA1 LYS 112 HE2 -0.09 0.02 -0.07 -0.04 2.99 2.81 1nqcA1 LYS 112 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1nqcA1 TYR 113 H -0.31 0.32 0.21 -0.55 8.29 7.95 1nqcA1 TYR 113 HA -0.33 0.21 0.78 -0.75 4.56 4.47 1nqcA1 TYR 113 HB2 -0.27 0.02 -0.11 -0.04 3.06 2.65 1nqcA1 TYR 113 HB3 -0.26 -0.01 -0.16 -0.04 2.98 2.52 1nqcA1 TYR 113 HD2 0.05 0.02 -0.32 -0.04 7.15 6.86 1nqcA1 TYR 113 HE2 0.06 -0.00 -0.11 -0.04 6.85 6.76 1nqcA1 THR 114 H -0.40 0.70 0.32 -0.55 8.28 8.35 1nqcA1 THR 114 HA -0.24 0.14 0.96 -0.75 4.39 4.49 1nqcA1 THR 114 HB -1.26 0.02 0.08 -0.04 4.32 3.12 1nqcA1 THR 114 HG23 -0.08 0.00 -0.19 -0.04 1.22 0.91 1nqcA1 GLU 115 H -0.05 0.19 0.16 -0.55 8.60 8.35 1nqcA1 GLU 115 HA 0.11 0.25 1.05 -0.75 4.29 4.94 1nqcA1 GLU 115 HB2 0.06 -0.03 0.12 -0.04 2.09 2.20 1nqcA1 GLU 115 HB3 0.13 0.10 0.04 -0.04 1.99 2.22 1nqcA1 GLU 115 HG2 0.27 0.00 -0.13 -0.04 2.34 2.44 1nqcA1 GLU 115 HG3 0.16 -0.05 -0.15 -0.04 2.34 2.26 1nqcA1 LEU 116 H 0.10 0.65 0.21 -0.55 8.37 8.78 1nqcA1 LEU 116 HA 0.07 0.09 0.57 -0.75 4.35 4.32 1nqcA1 LEU 116 HB2 0.05 0.01 0.01 -0.04 1.64 1.66 1nqcA1 LEU 116 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 1nqcA1 LEU 116 HG 0.17 0.02 -0.21 -0.04 1.64 1.59 1nqcA1 LEU 116 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1nqcA1 LEU 116 HD23 0.21 -0.00 -0.21 -0.04 0.89 0.85 1nqcA1 PRO 117 HA 0.07 0.04 0.51 -0.51 4.44 4.56 1nqcA1 PRO 117 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.24 1nqcA1 PRO 117 HB3 0.05 0.04 0.10 -0.04 2.02 2.16 1nqcA1 PRO 117 HG2 0.04 -0.02 0.09 -0.04 2.03 2.10 1nqcA1 PRO 117 HG3 0.04 0.09 0.10 -0.04 2.03 2.21 1nqcA1 PRO 117 HD2 0.04 0.02 0.16 -0.04 3.68 3.86 1nqcA1 PRO 117 HD3 0.06 0.14 0.23 -0.04 3.65 4.04 1nqcA1 TYR 118 H 0.15 0.08 0.21 -0.55 8.29 8.17 1nqcA1 TYR 118 HA -0.16 0.31 0.52 -0.75 4.56 4.47 1nqcA1 TYR 118 HB2 -0.08 0.03 0.23 -0.04 3.06 3.20 1nqcA1 TYR 118 HB3 -0.05 -0.06 0.18 -0.04 2.98 3.00 1nqcA1 TYR 118 HD2 -0.32 0.05 -0.06 -0.04 7.15 6.77 1nqcA1 TYR 118 HE2 -0.31 -0.02 -0.01 -0.04 6.85 6.47 1nqcA1 GLY 119 H -0.66 0.47 0.20 -0.55 8.43 7.90 1nqcA1 GLY 119 HA2 -0.35 -0.15 0.12 -0.51 4.01 3.12 1nqcA1 GLY 119 HA3 -0.23 0.04 0.32 -0.51 4.01 3.64 1nqcA1 ARG 120 H -0.07 0.60 -0.35 -0.55 8.46 8.09 1nqcA1 ARG 120 HA 0.02 0.07 0.74 -0.75 4.34 4.41 1nqcA1 ARG 120 HB2 0.01 0.17 0.16 -0.04 1.90 2.21 1nqcA1 ARG 120 HB3 0.03 -0.24 0.09 -0.04 1.80 1.64 1nqcA1 ARG 120 HG2 0.03 0.24 -0.19 -0.04 1.67 1.71 1nqcA1 ARG 120 HG3 0.03 -0.00 -0.03 -0.04 1.67 1.63 1nqcA1 ARG 120 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.16 1nqcA1 ARG 120 HD3 0.03 0.06 -0.03 -0.04 3.22 3.23 1nqcA1 GLU 121 H 0.07 0.29 0.22 -0.55 8.60 8.63 1nqcA1 GLU 121 HA 0.18 0.12 0.43 -0.75 4.29 4.27 1nqcA1 GLU 121 HB2 0.16 0.03 0.14 -0.04 2.09 2.38 1nqcA1 GLU 121 HB3 0.44 0.04 0.07 -0.04 1.99 2.50 1nqcA1 GLU 121 HG2 0.26 0.06 -0.03 -0.04 2.34 2.59 1nqcA1 GLU 121 HG3 0.12 0.15 0.04 -0.04 2.34 2.61 1nqcA1 ASP 122 H 0.07 0.09 -0.12 -0.55 8.40 7.90 1nqcA1 ASP 122 HA 0.04 0.14 0.47 -0.75 4.63 4.53 1nqcA1 ASP 122 HB2 0.02 0.10 0.01 -0.04 2.71 2.80 1nqcA1 ASP 122 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 1nqcA1 VAL 123 H 0.05 0.08 -0.25 -0.55 8.24 7.57 1nqcA1 VAL 123 HA 0.05 0.11 0.43 -0.75 4.13 3.97 1nqcA1 VAL 123 HB 0.04 0.12 0.11 -0.04 2.12 2.35 1nqcA1 VAL 123 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 1nqcA1 VAL 123 HG23 0.04 -0.01 0.03 -0.04 0.95 0.96 1nqcA1 LEU 124 H 0.06 0.37 -0.20 -0.55 8.37 8.05 1nqcA1 LEU 124 HA 0.01 0.06 0.38 -0.75 4.35 4.05 1nqcA1 LEU 124 HB2 -0.12 0.06 0.06 -0.04 1.64 1.59 1nqcA1 LEU 124 HB3 -0.01 0.02 0.12 -0.04 1.64 1.73 1nqcA1 LEU 124 HG -0.71 0.01 -0.23 -0.04 1.64 0.66 1nqcA1 LEU 124 HD13 -0.18 0.00 -0.01 -0.04 0.93 0.70 1nqcA1 LEU 124 HD23 -0.94 -0.02 -0.13 -0.04 0.89 -0.24 1nqcA1 LYS 125 H 0.25 0.44 -0.28 -0.55 8.42 8.28 1nqcA1 LYS 125 HA 0.35 0.00 0.32 -0.75 4.32 4.24 1nqcA1 LYS 125 HB2 -0.05 -0.03 0.09 -0.04 1.87 1.84 1nqcA1 LYS 125 HB3 -0.01 0.13 0.15 -0.04 1.79 2.02 1nqcA1 LYS 125 HG2 -0.18 0.03 -0.30 -0.04 1.46 0.97 1nqcA1 LYS 125 HG3 -1.29 -0.04 -0.06 -0.04 1.46 0.02 1nqcA1 LYS 125 HD2 -0.50 -0.08 -0.05 -0.04 1.69 1.02 1nqcA1 LYS 125 HD3 -0.19 -0.03 -0.04 -0.04 1.68 1.38 1nqcA1 LYS 125 HE2 -0.09 0.03 -0.15 -0.04 2.99 2.74 1nqcA1 LYS 125 HE3 -0.36 0.08 -0.12 -0.04 2.99 2.55 1nqcA1 GLU 126 H 0.08 0.40 -0.22 -0.55 8.60 8.32 1nqcA1 GLU 126 HA 0.09 0.05 0.37 -0.75 4.29 4.05 1nqcA1 GLU 126 HB2 0.06 0.09 0.09 -0.04 2.09 2.29 1nqcA1 GLU 126 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 1nqcA1 GLU 126 HG2 0.04 -0.01 0.03 -0.04 2.34 2.36 1nqcA1 GLU 126 HG3 0.05 0.34 0.16 -0.04 2.34 2.85 1nqcA1 ALA 127 H 0.08 0.50 -0.20 -0.55 8.40 8.23 1nqcA1 ALA 127 HA -0.04 0.01 0.43 -0.75 4.34 3.98 1nqcA1 ALA 127 HB3 -0.06 0.01 0.03 -0.04 1.41 1.36 1nqcA1 VAL 128 H 0.18 0.55 -0.14 -0.55 8.24 8.28 1nqcA1 VAL 128 HA 0.19 0.35 0.41 -0.75 4.13 4.33 1nqcA1 VAL 128 HB 0.56 0.06 0.04 -0.04 2.12 2.75 1nqcA1 VAL 128 HG13 0.51 -0.04 -0.29 -0.04 0.97 1.11 1nqcA1 VAL 128 HG23 0.22 0.03 -0.00 -0.04 0.95 1.15 1nqcA1 ALA 129 H 0.30 0.48 -0.28 -0.55 8.40 8.36 1nqcA1 ALA 129 HA 0.23 0.00 0.45 -0.75 4.34 4.27 1nqcA1 ALA 129 HB3 0.22 -0.01 0.06 -0.04 1.41 1.64 1nqcA1 ASN 130 H 0.14 0.62 0.03 -0.55 8.53 8.78 1nqcA1 ASN 130 HA 0.15 0.14 0.70 -0.75 4.76 5.00 1nqcA1 ASN 130 HB2 0.06 0.05 0.06 -0.04 2.88 3.01 1nqcA1 ASN 130 HB3 0.06 -0.05 0.04 -0.04 2.79 2.79 1nqcA1 ASN 130 HD21 0.05 -0.04 -0.00 -0.04 7.03 7.00 1nqcA1 ASN 130 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.70 1nqcA1 LYS 131 H 0.01 0.54 0.02 -0.55 8.42 8.43 1nqcA1 LYS 131 HA -0.09 0.15 0.97 -0.75 4.32 4.59 1nqcA1 LYS 131 HB2 -0.55 0.15 0.11 -0.04 1.87 1.54 1nqcA1 LYS 131 HB3 -0.61 -0.04 -0.04 -0.04 1.79 1.05 1nqcA1 LYS 131 HG2 -0.13 -0.06 -0.10 -0.04 1.46 1.12 1nqcA1 LYS 131 HG3 -0.36 -0.07 -0.06 -0.04 1.46 0.93 1nqcA1 LYS 131 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1nqcA1 LYS 131 HD3 -0.02 0.16 -0.26 -0.04 1.68 1.53 1nqcA1 LYS 131 HE2 0.15 -0.04 -0.07 -0.04 2.99 2.99 1nqcA1 LYS 131 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.94 1nqcA1 GLY 132 H -0.13 0.41 0.16 -0.55 8.43 8.32 1nqcA1 GLY 132 HA2 -1.70 0.01 0.24 -0.51 4.01 2.06 1nqcA1 GLY 132 HA3 -0.81 0.18 0.83 -0.51 4.01 3.71 1nqcA1 PRO 133 HA -0.04 0.20 0.64 -0.51 4.44 4.73 1nqcA1 PRO 133 HB2 -0.11 -0.00 0.05 -0.04 2.28 2.18 1nqcA1 PRO 133 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.90 1nqcA1 PRO 133 HG2 -0.16 0.07 0.08 -0.04 2.03 1.98 1nqcA1 PRO 133 HG3 -0.16 -0.05 0.11 -0.04 2.03 1.89 1nqcA1 PRO 133 HD2 -0.58 0.13 0.25 -0.04 3.68 3.43 1nqcA1 PRO 133 HD3 -1.75 0.11 0.21 -0.04 3.65 2.18 1nqcA1 VAL 134 H 0.02 0.40 0.36 -0.55 8.24 8.48 1nqcA1 VAL 134 HA 0.08 0.24 1.04 -0.75 4.13 4.74 1nqcA1 VAL 134 HB -0.01 -0.11 0.11 -0.04 2.12 2.06 1nqcA1 VAL 134 HG13 0.08 0.02 -0.18 -0.04 0.97 0.86 1nqcA1 VAL 134 HG23 -0.03 0.06 -0.22 -0.04 0.95 0.71 1nqcA1 SER 135 H 0.16 0.59 0.43 -0.55 8.46 9.09 1nqcA1 SER 135 HA 0.04 0.15 0.82 -0.75 4.49 4.75 1nqcA1 SER 135 HB2 0.23 0.04 0.19 -0.04 3.95 4.37 1nqcA1 SER 135 HB3 0.07 -0.10 0.03 -0.04 3.93 3.88 1nqcA1 VAL 136 H -0.02 0.57 0.42 -0.55 8.24 8.66 1nqcA1 VAL 136 HA 0.02 0.26 0.80 -0.75 4.13 4.46 1nqcA1 VAL 136 HB -0.09 0.20 0.10 -0.04 2.12 2.29 1nqcA1 VAL 136 HG13 -0.13 -0.01 -0.27 -0.04 0.97 0.52 1nqcA1 VAL 136 HG23 -0.09 -0.04 -0.25 -0.04 0.95 0.52 1nqcA1 GLY 137 H 0.04 0.21 0.15 -0.55 8.43 8.29 1nqcA1 GLY 137 HA2 -0.03 0.23 0.91 -0.51 4.01 4.62 1nqcA1 GLY 137 HA3 0.08 -0.03 0.26 -0.51 4.01 3.81 1nqcA1 VAL 138 H -0.04 0.62 0.35 -0.55 8.24 8.62 1nqcA1 VAL 138 HA -0.00 0.39 0.73 -0.75 4.13 4.49 1nqcA1 VAL 138 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 1nqcA1 VAL 138 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.62 1nqcA1 VAL 138 HG23 -0.11 0.00 -0.22 -0.04 0.95 0.59 1nqcA1 ASP 139 H 0.01 0.65 0.20 -0.55 8.40 8.71 1nqcA1 ASP 139 HA 0.01 0.01 0.78 -0.75 4.63 4.67 1nqcA1 ASP 139 HB2 0.05 0.16 -0.18 -0.04 2.71 2.71 1nqcA1 ASP 139 HB3 0.05 -0.05 0.26 -0.04 2.70 2.92 1nqcA1 ALA 140 H -0.12 0.20 0.09 -0.55 8.40 8.02 1nqcA1 ALA 140 HA -0.39 0.20 0.80 -0.75 4.34 4.21 1nqcA1 ALA 140 HB3 -0.74 0.02 0.00 -0.04 1.41 0.65 1nqcA1 ARG 141 H -0.08 0.10 -0.23 -0.55 8.46 7.69 1nqcA1 ARG 141 HA -0.10 0.17 0.59 -0.75 4.34 4.25 1nqcA1 ARG 141 HB2 -0.21 0.00 0.13 -0.04 1.90 1.78 1nqcA1 ARG 141 HB3 -0.20 0.04 0.18 -0.04 1.80 1.78 1nqcA1 ARG 141 HG2 -0.07 0.05 -0.02 -0.04 1.67 1.58 1nqcA1 ARG 141 HG3 -0.07 -0.10 -0.03 -0.04 1.67 1.42 1nqcA1 ARG 141 HD2 -0.06 0.02 0.01 -0.04 3.22 3.14 1nqcA1 ARG 141 HD3 -0.07 0.02 0.01 -0.04 3.22 3.14 1nqcA1 HIS 142 H 0.11 0.58 -0.42 -0.55 8.41 8.14 1nqcA1 HIS 142 HA 0.10 0.22 0.63 -0.75 4.63 4.82 1nqcA1 HIS 142 HB2 0.25 -0.05 -0.08 -0.04 3.26 3.33 1nqcA1 HIS 142 HB3 0.17 -0.06 -0.02 -0.04 3.20 3.25 1nqcA1 HIS 142 HD2 0.08 0.03 -0.37 -0.04 6.97 6.66 1nqcA1 HIS 142 HE1 0.03 0.12 -0.04 -0.04 7.75 7.82 1nqcA1 PRO 143 HA 0.20 0.09 0.47 -0.51 4.44 4.70 1nqcA1 PRO 143 HB2 0.14 0.06 0.01 -0.04 2.28 2.45 1nqcA1 PRO 143 HB3 0.11 0.07 0.10 -0.04 2.02 2.25 1nqcA1 PRO 143 HG2 0.15 0.00 0.08 -0.04 2.03 2.22 1nqcA1 PRO 143 HG3 0.10 0.10 0.06 -0.04 2.03 2.25 1nqcA1 PRO 143 HD2 0.17 0.12 0.20 -0.04 3.68 4.13 1nqcA1 PRO 143 HD3 0.08 0.18 0.07 -0.04 3.65 3.95 1nqcA1 SER 144 H 0.29 0.10 -0.33 -0.55 8.46 7.97 1nqcA1 SER 144 HA 0.25 0.11 0.30 -0.75 4.49 4.40 1nqcA1 SER 144 HB2 0.35 0.05 -0.00 -0.04 3.95 4.31 1nqcA1 SER 144 HB3 0.22 0.02 0.04 -0.04 3.93 4.17 1nqcA1 PHE 145 H 0.50 0.40 -0.37 -0.55 8.34 8.32 1nqcA1 PHE 145 HA -0.12 0.04 0.35 -0.75 4.62 4.13 1nqcA1 PHE 145 HB2 0.23 -0.04 0.09 -0.04 3.15 3.39 1nqcA1 PHE 145 HB3 0.28 0.09 0.14 -0.04 3.06 3.53 1nqcA1 PHE 145 HD2 0.13 0.02 -0.16 -0.04 7.28 7.23 1nqcA1 PHE 145 HE2 -0.50 -0.01 -0.13 -0.04 7.38 6.69 1nqcA1 PHE 145 HZ -0.18 -0.01 -0.16 -0.04 7.32 6.93 1nqcA1 PHE 146 H 0.61 0.20 -0.02 -0.55 8.34 8.57 1nqcA1 PHE 146 HA 0.80 0.06 0.47 -0.75 4.62 5.20 1nqcA1 PHE 146 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 1nqcA1 PHE 146 HB3 0.13 0.05 0.09 -0.04 3.06 3.29 1nqcA1 PHE 146 HD2 -0.04 -0.02 -0.03 -0.04 7.28 7.14 1nqcA1 PHE 146 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.36 1nqcA1 PHE 146 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.29 1nqcA1 LEU 147 H 0.29 0.20 -0.42 -0.55 8.37 7.88 1nqcA1 LEU 147 HA -0.11 0.12 0.52 -0.75 4.35 4.13 1nqcA1 LEU 147 HB2 0.15 -0.02 0.02 -0.04 1.64 1.75 1nqcA1 LEU 147 HB3 0.06 -0.04 0.09 -0.04 1.64 1.71 1nqcA1 LEU 147 HG 0.25 0.07 0.00 -0.04 1.64 1.92 1nqcA1 LEU 147 HD13 0.13 -0.04 -0.09 -0.04 0.93 0.89 1nqcA1 LEU 147 HD23 0.11 0.01 -0.06 -0.04 0.89 0.91 1nqcA1 TYR 148 H 0.18 0.25 -0.53 -0.55 8.29 7.64 1nqcA1 TYR 148 HA -0.02 -0.07 0.41 -0.75 4.56 4.13 1nqcA1 TYR 148 HB2 -0.22 -0.03 0.10 -0.04 3.06 2.87 1nqcA1 TYR 148 HB3 -0.28 0.19 0.11 -0.04 2.98 2.96 1nqcA1 TYR 148 HD2 -0.33 -0.00 -0.14 -0.04 7.15 6.64 1nqcA1 TYR 148 HE2 -0.13 0.11 -0.22 -0.04 6.85 6.57 1nqcA1 ARG 149 H -0.57 0.00 0.22 -0.55 8.46 7.56 1nqcA1 ARG 149 HA -0.50 0.26 1.07 -0.75 4.34 4.42 1nqcA1 ARG 149 HB2 -0.23 0.09 0.02 -0.04 1.90 1.74 1nqcA1 ARG 149 HB3 -0.26 -0.07 0.16 -0.04 1.80 1.59 1nqcA1 ARG 149 HG2 -0.25 -0.04 -0.39 -0.04 1.67 0.95 1nqcA1 ARG 149 HG3 -0.22 0.06 0.01 -0.04 1.67 1.48 1nqcA1 ARG 149 HD2 -0.13 -0.03 -0.02 -0.04 3.22 3.00 1nqcA1 ARG 149 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.01 1nqcA1 SER 150 H -0.64 0.19 0.21 -0.55 8.46 7.68 1nqcA1 SER 150 HA -0.41 0.11 0.52 -0.75 4.49 3.96 1nqcA1 SER 150 HB2 -0.14 -0.07 0.10 -0.04 3.95 3.79 1nqcA1 SER 150 HB3 -0.23 0.18 -0.28 -0.04 3.93 3.56 1nqcA1 GLY 151 H -0.05 0.11 0.13 -0.55 8.43 8.08 1nqcA1 GLY 151 HA2 -0.01 0.02 0.31 -0.51 4.01 3.81 1nqcA1 GLY 151 HA3 0.02 0.16 0.62 -0.51 4.01 4.31 1nqcA1 VAL 152 H 0.08 0.16 0.12 -0.55 8.24 8.05 1nqcA1 VAL 152 HA 0.10 0.20 0.73 -0.75 4.13 4.41 1nqcA1 VAL 152 HB 0.09 -0.01 0.09 -0.04 2.12 2.24 1nqcA1 VAL 152 HG13 0.15 0.01 -0.35 -0.04 0.97 0.74 1nqcA1 VAL 152 HG23 0.09 0.00 -0.13 -0.04 0.95 0.87 1nqcA1 TYR 153 H 0.22 0.91 0.34 -0.55 8.29 9.21 1nqcA1 TYR 153 HA 0.18 0.07 0.52 -0.75 4.56 4.58 1nqcA1 TYR 153 HB2 -0.30 0.04 0.03 -0.04 3.06 2.79 1nqcA1 TYR 153 HB3 -0.06 -0.04 0.16 -0.04 2.98 3.00 1nqcA1 TYR 153 HD2 0.17 -0.01 -0.11 -0.04 7.15 7.16 1nqcA1 TYR 153 HE2 0.22 0.02 -0.23 -0.04 6.85 6.82 1nqcA1 TYR 154 H -0.13 0.31 0.16 -0.55 8.29 8.09 1nqcA1 TYR 154 HA -0.25 0.07 0.75 -0.75 4.56 4.38 1nqcA1 TYR 154 HB2 -0.16 0.05 -0.13 -0.04 3.06 2.78 1nqcA1 TYR 154 HB3 -0.13 0.03 0.11 -0.04 2.98 2.95 1nqcA1 TYR 154 HD2 -0.35 -0.01 -0.08 -0.04 7.15 6.67 1nqcA1 TYR 154 HE2 -0.18 0.01 -0.06 -0.04 6.85 6.58 1nqcA1 GLU 155 H -0.05 0.20 0.04 -0.55 8.60 8.25 1nqcA1 GLU 155 HA -0.23 0.26 0.91 -0.75 4.29 4.48 1nqcA1 GLU 155 HB2 -0.35 0.06 -0.08 -0.04 2.09 1.68 1nqcA1 GLU 155 HB3 -0.26 0.00 0.12 -0.04 1.99 1.81 1nqcA1 GLU 155 HG2 -0.17 0.04 -0.09 -0.04 2.34 2.08 1nqcA1 GLU 155 HG3 -0.35 -0.21 -0.16 -0.04 2.34 1.59 1nqcA1 PRO 156 HA -0.12 0.12 0.45 -0.51 4.44 4.38 1nqcA1 PRO 156 HB2 0.05 0.06 0.05 -0.04 2.28 2.39 1nqcA1 PRO 156 HB3 0.16 0.04 0.10 -0.04 2.02 2.28 1nqcA1 PRO 156 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1nqcA1 PRO 156 HG3 0.07 0.08 0.07 -0.04 2.03 2.20 1nqcA1 PRO 156 HD2 -0.04 0.08 0.25 -0.04 3.68 3.93 1nqcA1 PRO 156 HD3 0.07 0.20 0.07 -0.04 3.65 3.94 1nqcA1 SER 157 H -0.14 -0.01 -0.39 -0.55 8.46 7.38 1nqcA1 SER 157 HA -0.04 0.19 0.62 -0.75 4.49 4.50 1nqcA1 SER 157 HB2 -0.17 -0.08 -0.01 -0.04 3.95 3.65 1nqcA1 SER 157 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 1nqcA1 CYS 158 H -0.29 0.39 -0.27 -0.55 8.50 7.78 1nqcA1 CYS 158 HA -0.36 0.03 0.44 -0.75 4.58 3.94 1nqcA1 CYS 158 HB2 -0.47 0.23 0.21 -0.04 2.97 2.91 1nqcA1 CYS 158 HB3 -0.41 -0.17 0.05 -0.04 2.97 2.40 1nqcA1 THR 159 H 0.03 0.18 0.25 -0.55 8.28 8.19 1nqcA1 THR 159 HA 0.01 0.25 0.75 -0.75 4.39 4.65 1nqcA1 THR 159 HB 0.05 -0.06 0.18 -0.04 4.32 4.45 1nqcA1 THR 159 HG23 0.07 0.07 -0.13 -0.04 1.22 1.19 1nqcA1 GLN 160 H 0.05 0.22 0.13 -0.55 8.47 8.32 1nqcA1 GLN 160 HA 0.01 0.08 0.53 -0.75 4.36 4.22 1nqcA1 GLN 160 HB2 0.09 0.03 0.10 -0.04 2.15 2.32 1nqcA1 GLN 160 HB3 0.04 -0.01 0.18 -0.04 2.02 2.19 1nqcA1 GLN 160 HG2 0.04 0.02 0.06 -0.04 2.40 2.48 1nqcA1 GLN 160 HG3 -0.00 0.09 0.11 -0.04 2.39 2.55 1nqcA1 GLN 160 HE21 0.05 0.03 -0.05 -0.04 6.97 6.96 1nqcA1 GLN 160 HE22 0.04 0.26 -0.06 -0.04 7.69 7.90 1nqcA1 ASN 161 H 0.07 0.03 -0.38 -0.55 8.53 7.71 1nqcA1 ASN 161 HA 0.14 0.11 0.61 -0.75 4.76 4.87 1nqcA1 ASN 161 HB2 0.07 -0.03 0.12 -0.04 2.88 2.99 1nqcA1 ASN 161 HB3 0.07 0.08 0.00 -0.04 2.79 2.91 1nqcA1 ASN 161 HD21 0.06 0.03 0.00 -0.04 7.03 7.07 1nqcA1 ASN 161 HD22 0.06 0.02 0.02 -0.04 7.74 7.79 1nqcA1 VAL 162 H 0.17 0.20 0.09 -0.55 8.24 8.15 1nqcA1 VAL 162 HA 0.05 0.05 0.19 -0.75 4.13 3.67 1nqcA1 VAL 162 HB 0.08 -0.15 -0.39 -0.04 2.12 1.62 1nqcA1 VAL 162 HG13 0.05 0.15 -0.20 -0.04 0.97 0.93 1nqcA1 VAL 162 HG23 0.30 0.00 -0.06 -0.04 0.95 1.14 1nqcA1 ASN 163 H 0.03 0.43 0.29 -0.55 8.53 8.73 1nqcA1 ASN 163 HA 0.02 0.17 0.74 -0.75 4.76 4.94 1nqcA1 ASN 163 HB2 0.00 0.01 0.11 -0.04 2.88 2.95 1nqcA1 ASN 163 HB3 0.01 0.13 -0.16 -0.04 2.79 2.73 1nqcA1 ASN 163 HD21 -0.02 -0.20 0.07 -0.04 7.03 6.85 1nqcA1 ASN 163 HD22 0.00 0.17 -0.13 -0.04 7.74 7.74 1nqcA1 HIS 164 H 0.03 0.32 0.36 -0.55 8.41 8.58 1nqcA1 HIS 164 HA -0.04 0.13 0.94 -0.75 4.63 4.91 1nqcA1 HIS 164 HB2 -0.12 0.01 -0.11 -0.04 3.26 2.99 1nqcA1 HIS 164 HB3 -0.25 -0.01 0.08 -0.04 3.20 2.98 1nqcA1 HIS 164 HD2 -0.61 -0.02 -0.18 -0.04 6.97 6.12 1nqcA1 HIS 164 HE1 -0.20 -0.06 -0.00 -0.04 7.75 7.45 1nqcA1 GLY 165 H -0.15 0.08 0.09 -0.55 8.43 7.91 1nqcA1 GLY 165 HA2 -0.14 0.31 0.84 -0.51 4.01 4.51 1nqcA1 GLY 165 HA3 -0.10 -0.07 0.24 -0.51 4.01 3.57 1nqcA1 VAL 166 H -0.16 0.69 0.40 -0.55 8.24 8.62 1nqcA1 VAL 166 HA -0.24 0.14 0.79 -0.75 4.13 4.07 1nqcA1 VAL 166 HB -0.14 0.09 0.06 -0.04 2.12 2.08 1nqcA1 VAL 166 HG13 -0.48 -0.04 -0.35 -0.04 0.97 0.06 1nqcA1 VAL 166 HG23 -0.09 0.00 -0.24 -0.04 0.95 0.59 1nqcA1 LEU 167 H -0.07 0.48 0.24 -0.55 8.37 8.47 1nqcA1 LEU 167 HA -0.00 0.25 1.12 -0.75 4.35 4.96 1nqcA1 LEU 167 HB2 -0.01 -0.02 -0.11 -0.04 1.64 1.46 1nqcA1 LEU 167 HB3 0.00 -0.03 0.13 -0.04 1.64 1.70 1nqcA1 LEU 167 HG 0.06 0.02 -0.45 -0.04 1.64 1.22 1nqcA1 LEU 167 HD13 0.04 0.07 -0.33 -0.04 0.93 0.67 1nqcA1 LEU 167 HD23 0.04 -0.00 -0.19 -0.04 0.89 0.70 1nqcA1 VAL 168 H 0.02 0.78 0.33 -0.55 8.24 8.83 1nqcA1 VAL 168 HA 0.15 0.15 0.81 -0.75 4.13 4.48 1nqcA1 VAL 168 HB -0.01 0.02 0.27 -0.04 2.12 2.36 1nqcA1 VAL 168 HG13 0.27 -0.02 -0.02 -0.04 0.97 1.15 1nqcA1 VAL 168 HG23 -0.18 -0.01 -0.07 -0.04 0.95 0.65 1nqcA1 VAL 169 H 0.25 0.64 0.41 -0.55 8.24 9.00 1nqcA1 VAL 169 HA 0.27 0.23 0.97 -0.75 4.13 4.85 1nqcA1 VAL 169 HB 0.30 -0.13 0.13 -0.04 2.12 2.38 1nqcA1 VAL 169 HG13 0.18 0.03 -0.17 -0.04 0.97 0.98 1nqcA1 VAL 169 HG23 0.32 0.01 -0.12 -0.04 0.95 1.13 1nqcA1 GLY 170 H 0.36 0.27 0.15 -0.55 8.43 8.66 1nqcA1 GLY 170 HA2 0.14 0.08 0.20 -0.51 4.01 3.93 1nqcA1 GLY 170 HA3 0.10 0.18 0.52 -0.51 4.01 4.29 1nqcA1 TYR 171 H -0.26 0.58 0.43 -0.55 8.29 8.48 1nqcA1 TYR 171 HA -0.02 -0.00 0.61 -0.75 4.56 4.39 1nqcA1 TYR 171 HB2 -0.54 0.14 0.27 -0.04 3.06 2.89 1nqcA1 TYR 171 HB3 0.10 0.02 0.02 -0.04 2.98 3.07 1nqcA1 TYR 171 HD2 0.03 0.04 -0.32 -0.04 7.15 6.87 1nqcA1 TYR 171 HE2 0.01 0.14 -0.35 -0.04 6.85 6.62 1nqcA1 GLY 172 H -0.71 0.56 0.34 -0.55 8.43 8.08 1nqcA1 GLY 172 HA2 -0.20 0.30 0.47 -0.51 4.01 4.08 1nqcA1 GLY 172 HA3 -0.42 0.01 0.52 -0.51 4.01 3.61 1nqcA1 ASP 173 H -0.19 0.30 0.15 -0.55 8.40 8.11 1nqcA1 ASP 173 HA -0.14 0.26 0.62 -0.75 4.63 4.61 1nqcA1 ASP 173 HB2 -0.06 -0.05 -0.47 -0.04 2.71 2.09 1nqcA1 ASP 173 HB3 -0.14 0.10 -0.28 -0.04 2.70 2.33 1nqcA1 LEU 174 H 0.20 0.74 0.07 -0.55 8.37 8.84 1nqcA1 LEU 174 HA 0.12 0.15 0.81 -0.75 4.35 4.67 1nqcA1 LEU 174 HB2 0.14 0.01 -0.05 -0.04 1.64 1.70 1nqcA1 LEU 174 HB3 0.11 0.03 0.16 -0.04 1.64 1.91 1nqcA1 LEU 174 HG 0.03 0.03 -0.11 -0.04 1.64 1.54 1nqcA1 LEU 174 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 1nqcA1 LEU 174 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1nqcA1 ASN 175 H 0.03 0.23 0.03 -0.55 8.53 8.28 1nqcA1 ASN 175 HA 0.00 0.05 0.29 -0.75 4.76 4.35 1nqcA1 ASN 175 HB2 0.01 0.09 -0.13 -0.04 2.88 2.81 1nqcA1 ASN 175 HB3 -0.00 0.04 0.19 -0.04 2.79 2.98 1nqcA1 ASN 175 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1nqcA1 ASN 175 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 1nqcA1 GLY 176 H -0.00 0.05 -0.40 -0.55 8.43 7.54 1nqcA1 GLY 176 HA2 -0.03 0.00 0.23 -0.51 4.01 3.71 1nqcA1 GLY 176 HA3 -0.02 0.21 0.62 -0.51 4.01 4.31 1nqcA1 LYS 177 H 0.02 0.53 -0.49 -0.55 8.42 7.93 1nqcA1 LYS 177 HA -0.02 0.16 0.81 -0.75 4.32 4.51 1nqcA1 LYS 177 HB2 0.06 0.00 0.19 -0.04 1.87 2.08 1nqcA1 LYS 177 HB3 0.04 0.01 0.02 -0.04 1.79 1.82 1nqcA1 LYS 177 HG2 -0.01 0.08 -0.07 -0.04 1.46 1.42 1nqcA1 LYS 177 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 1nqcA1 LYS 177 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 1nqcA1 LYS 177 HD3 -0.05 0.05 -0.03 -0.04 1.68 1.61 1nqcA1 LYS 177 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 1nqcA1 LYS 177 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1nqcA1 GLU 178 H -0.05 0.24 0.14 -0.55 8.60 8.38 1nqcA1 GLU 178 HA -0.17 0.13 0.67 -0.75 4.29 4.17 1nqcA1 GLU 178 HB2 -0.14 0.13 0.12 -0.04 2.09 2.16 1nqcA1 GLU 178 HB3 -0.27 0.02 0.07 -0.04 1.99 1.76 1nqcA1 GLU 178 HG2 -0.14 -0.01 -0.04 -0.04 2.34 2.11 1nqcA1 GLU 178 HG3 -0.09 0.05 0.04 -0.04 2.34 2.30 1nqcA1 TYR 179 H -0.50 0.73 0.39 -0.55 8.29 8.37 1nqcA1 TYR 179 HA -0.09 0.16 0.74 -0.75 4.56 4.61 1nqcA1 TYR 179 HB2 0.09 -0.03 -0.14 -0.04 3.06 2.93 1nqcA1 TYR 179 HB3 0.03 0.05 -0.44 -0.04 2.98 2.58 1nqcA1 TYR 179 HD2 0.06 0.07 -0.60 -0.04 7.15 6.63 1nqcA1 TYR 179 HE2 0.02 0.01 -0.46 -0.04 6.85 6.39 1nqcA1 TRP 180 H 0.42 0.65 0.29 -0.55 7.97 8.78 1nqcA1 TRP 180 HA 0.24 0.20 0.95 -0.75 4.62 5.25 1nqcA1 TRP 180 HB2 0.17 -0.05 0.10 -0.04 3.23 3.41 1nqcA1 TRP 180 HB3 0.17 0.05 -0.04 -0.04 3.23 3.37 1nqcA1 TRP 180 HD1 0.13 0.16 -0.19 -0.04 7.22 7.27 1nqcA1 TRP 180 HE1 0.05 -0.19 0.00 -0.04 10.20 10.02 1nqcA1 TRP 180 HE3 0.21 0.19 0.09 -0.04 7.59 8.03 1nqcA1 TRP 180 HZ2 -0.03 -0.14 0.02 -0.04 7.44 7.26 1nqcA1 TRP 180 HZ3 0.11 0.07 -0.16 -0.04 7.13 7.12 1nqcA1 TRP 180 HH2 -0.09 0.04 -0.09 -0.04 7.19 7.00 1nqcA1 LEU 181 H 0.50 0.74 0.03 -0.55 8.37 9.10 1nqcA1 LEU 181 HA 0.28 0.11 0.65 -0.75 4.35 4.63 1nqcA1 LEU 181 HB2 0.36 0.01 -0.18 -0.04 1.64 1.79 1nqcA1 LEU 181 HB3 0.28 -0.10 -0.03 -0.04 1.64 1.75 1nqcA1 LEU 181 HG 0.21 -0.03 -0.30 -0.04 1.64 1.48 1nqcA1 LEU 181 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1nqcA1 LEU 181 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 1nqcA1 VAL 182 H 0.22 0.64 0.32 -0.55 8.24 8.87 1nqcA1 VAL 182 HA 0.18 0.25 1.13 -0.75 4.13 4.94 1nqcA1 VAL 182 HB 0.10 0.07 0.13 -0.04 2.12 2.38 1nqcA1 VAL 182 HG13 0.02 -0.02 -0.30 -0.04 0.97 0.63 1nqcA1 VAL 182 HG23 0.19 0.00 -0.27 -0.04 0.95 0.83 1nqcA1 LYS 183 H 0.09 0.72 0.38 -0.55 8.42 9.05 1nqcA1 LYS 183 HA -0.58 0.13 0.76 -0.75 4.32 3.88 1nqcA1 LYS 183 HB2 0.11 -0.03 0.06 -0.04 1.87 1.97 1nqcA1 LYS 183 HB3 -0.03 -0.06 0.19 -0.04 1.79 1.85 1nqcA1 LYS 183 HG2 -0.27 0.18 -0.15 -0.04 1.46 1.17 1nqcA1 LYS 183 HG3 -0.59 0.02 -0.00 -0.04 1.46 0.85 1nqcA1 LYS 183 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.64 1nqcA1 LYS 183 HD3 -0.04 -0.07 -0.07 -0.04 1.68 1.46 1nqcA1 LYS 183 HE2 -0.09 -0.10 -0.07 -0.04 2.99 2.68 1nqcA1 LYS 183 HE3 0.04 0.09 -0.16 -0.04 2.99 2.92 1nqcA1 ASN 184 H -0.29 0.58 0.32 -0.55 8.53 8.60 1nqcA1 ASN 184 HA -0.30 0.10 0.76 -0.75 4.76 4.56 1nqcA1 ASN 184 HB2 -0.21 0.05 -0.04 -0.04 2.88 2.64 1nqcA1 ASN 184 HB3 -0.27 0.05 0.02 -0.04 2.79 2.54 1nqcA1 ASN 184 HD21 -2.32 -0.01 -0.09 -0.04 7.03 4.57 1nqcA1 ASN 184 HD22 -1.74 0.09 -0.12 -0.04 7.74 5.93 1nqcA1 SER 185 H -0.46 0.15 0.07 -0.55 8.46 7.68 1nqcA1 SER 185 HA -0.28 0.28 0.92 -0.75 4.49 4.66 1nqcA1 SER 185 HB2 -0.74 -0.09 0.09 -0.04 3.95 3.17 1nqcA1 SER 185 HB3 -0.31 0.07 -0.06 -0.04 3.93 3.59 1nqcA1 TRP 186 H 0.02 0.24 -0.13 -0.55 7.97 7.56 1nqcA1 TRP 186 HA -0.08 0.06 0.97 -0.75 4.62 4.81 1nqcA1 TRP 186 HB2 -0.18 0.07 0.07 -0.04 3.23 3.15 1nqcA1 TRP 186 HB3 0.15 0.04 0.21 -0.04 3.23 3.59 1nqcA1 TRP 186 HD1 -0.13 0.15 -0.21 -0.04 7.22 6.99 1nqcA1 TRP 186 HE1 -0.10 -0.01 -0.03 -0.04 10.20 10.02 1nqcA1 TRP 186 HE3 -0.59 0.08 -0.01 -0.04 7.59 7.03 1nqcA1 TRP 186 HZ2 -0.64 -0.01 -0.04 -0.04 7.44 6.71 1nqcA1 TRP 186 HZ3 0.36 0.02 -0.18 -0.04 7.13 7.29 1nqcA1 TRP 186 HH2 -0.14 0.02 -0.04 -0.04 7.19 6.99 1nqcA1 GLY 187 H 0.16 0.48 -0.13 -0.55 8.43 8.40 1nqcA1 GLY 187 HA2 0.21 0.07 0.02 -0.51 4.01 3.79 1nqcA1 GLY 187 HA3 0.34 0.09 0.46 -0.51 4.01 4.39 1nqcA1 HIS 188 H 0.21 0.15 0.04 -0.55 8.41 8.26 1nqcA1 HIS 188 HA 0.10 0.18 0.12 -0.75 4.63 4.28 1nqcA1 HIS 188 HB2 0.05 0.01 0.08 -0.04 3.26 3.36 1nqcA1 HIS 188 HB3 0.04 -0.01 0.02 -0.04 3.20 3.20 1nqcA1 HIS 188 HD2 0.03 0.00 -0.12 -0.04 6.97 6.84 1nqcA1 HIS 188 HE1 0.06 0.01 0.05 -0.04 7.75 7.83 1nqcA1 ASN 189 H 0.17 0.01 -0.31 -0.55 8.53 7.86 1nqcA1 ASN 189 HA 0.05 0.13 0.44 -0.75 4.76 4.63 1nqcA1 ASN 189 HB2 0.13 0.00 0.00 -0.04 2.88 2.97 1nqcA1 ASN 189 HB3 0.07 0.04 0.06 -0.04 2.79 2.92 1nqcA1 ASN 189 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1nqcA1 ASN 189 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 1nqcA1 PHE 190 H 0.29 0.24 -0.48 -0.55 8.34 7.84 1nqcA1 PHE 190 HA -0.00 0.15 0.60 -0.75 4.62 4.61 1nqcA1 PHE 190 HB2 0.38 0.01 0.02 -0.04 3.15 3.52 1nqcA1 PHE 190 HB3 0.21 0.05 -0.08 -0.04 3.06 3.20 1nqcA1 PHE 190 HD2 0.08 0.04 -0.18 -0.04 7.28 7.18 1nqcA1 PHE 190 HE2 -0.01 0.08 -0.16 -0.04 7.38 7.25 1nqcA1 PHE 190 HZ -0.61 -0.06 -0.12 -0.04 7.32 6.49 1nqcA1 GLY 191 H -0.74 0.28 0.18 -0.55 8.43 7.61 1nqcA1 GLY 191 HA2 -0.56 0.16 0.29 -0.51 4.01 3.40 1nqcA1 GLY 191 HA3 -0.65 0.03 0.25 -0.51 4.01 3.13 1nqcA1 GLU 192 H 0.00 0.54 0.20 -0.55 8.60 8.80 1nqcA1 GLU 192 HA -0.10 0.14 0.76 -0.75 4.29 4.33 1nqcA1 GLU 192 HB2 0.06 -0.05 0.13 -0.04 2.09 2.19 1nqcA1 GLU 192 HB3 -0.03 -0.02 0.10 -0.04 1.99 1.99 1nqcA1 GLU 192 HG2 -0.12 0.10 0.11 -0.04 2.34 2.39 1nqcA1 GLU 192 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 1nqcA1 GLU 193 H -0.14 0.39 0.00 -0.55 8.60 8.30 1nqcA1 GLU 193 HA -0.50 0.27 0.37 -0.75 4.29 3.68 1nqcA1 GLU 193 HB2 -0.03 0.08 -0.07 -0.04 2.09 2.04 1nqcA1 GLU 193 HB3 -0.30 -0.06 0.22 -0.04 1.99 1.81 1nqcA1 GLU 193 HG2 -0.12 0.04 0.06 -0.04 2.34 2.28 1nqcA1 GLU 193 HG3 -0.08 -0.05 -0.09 -0.04 2.34 2.08 1nqcA1 GLY 194 H -0.03 0.64 -0.32 -0.55 8.43 8.17 1nqcA1 GLY 194 HA2 0.18 0.11 0.24 -0.51 4.01 4.03 1nqcA1 GLY 194 HA3 -0.01 0.02 0.64 -0.51 4.01 4.14 1nqcA1 TYR 195 H 0.23 0.34 -0.37 -0.55 8.29 7.95 1nqcA1 TYR 195 HA 0.11 0.19 1.02 -0.75 4.56 5.12 1nqcA1 TYR 195 HB2 0.01 0.11 -0.01 -0.04 3.06 3.13 1nqcA1 TYR 195 HB3 0.04 -0.07 -0.05 -0.04 2.98 2.86 1nqcA1 TYR 195 HD2 0.04 0.09 -0.36 -0.04 7.15 6.88 1nqcA1 TYR 195 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.80 1nqcA1 ILE 196 H 0.14 0.64 0.30 -0.55 8.25 8.78 1nqcA1 ILE 196 HA -0.17 0.12 0.71 -0.75 4.18 4.09 1nqcA1 ILE 196 HB -0.27 0.09 -0.18 -0.04 1.89 1.49 1nqcA1 ILE 196 HG12 -0.57 -0.02 -0.43 -0.04 1.49 0.43 1nqcA1 ILE 196 HG13 -2.29 0.02 -0.04 -0.04 1.21 -1.14 1nqcA1 ILE 196 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.68 1nqcA1 ILE 196 HD13 -1.26 0.00 -0.10 -0.04 0.88 -0.52 1nqcA1 ARG 197 H -0.09 0.27 0.10 -0.55 8.46 8.19 1nqcA1 ARG 197 HA 0.06 0.30 0.95 -0.75 4.34 4.89 1nqcA1 ARG 197 HB2 -0.13 0.24 0.14 -0.04 1.90 2.11 1nqcA1 ARG 197 HB3 -0.45 -0.04 -0.09 -0.04 1.80 1.18 1nqcA1 ARG 197 HG2 -0.32 0.01 -0.14 -0.04 1.67 1.18 1nqcA1 ARG 197 HG3 -0.15 -0.04 -0.18 -0.04 1.67 1.26 1nqcA1 ARG 197 HD2 -1.75 -0.02 -0.20 -0.04 3.22 1.21 1nqcA1 ARG 197 HD3 -0.56 0.01 -0.16 -0.04 3.22 2.47 1nqcA1 MET 198 H 0.27 0.55 0.27 -0.55 8.47 9.01 1nqcA1 MET 198 HA 0.29 0.17 0.95 -0.75 4.52 5.17 1nqcA1 MET 198 HB2 0.38 -0.03 0.04 -0.04 2.15 2.51 1nqcA1 MET 198 HB3 0.39 0.05 -0.02 -0.04 2.03 2.41 1nqcA1 MET 198 HG2 0.11 0.01 -0.20 -0.04 2.63 2.51 1nqcA1 MET 198 HG3 0.10 0.04 -0.29 -0.04 2.56 2.36 1nqcA1 MET 198 HE3 0.38 0.01 -0.10 -0.04 2.10 2.35 1nqcA1 ALA 199 H 0.31 0.54 0.22 -0.55 8.40 8.93 1nqcA1 ALA 199 HA 0.15 0.20 0.39 -0.75 4.34 4.33 1nqcA1 ALA 199 HB3 0.10 -0.00 0.06 -0.04 1.41 1.52 1nqcA1 ARG 200 H -0.01 0.66 0.09 -0.55 8.46 8.65 1nqcA1 ARG 200 HA 0.09 0.04 0.78 -0.75 4.34 4.50 1nqcA1 ARG 200 HB2 -1.03 -0.01 -0.34 -0.04 1.90 0.48 1nqcA1 ARG 200 HB3 -0.43 -0.02 -0.38 -0.04 1.80 0.93 1nqcA1 ARG 200 HG2 -0.52 0.02 -0.25 -0.04 1.67 0.88 1nqcA1 ARG 200 HG3 -0.81 -0.14 -0.03 -0.04 1.67 0.65 1nqcA1 ARG 200 HD2 -1.63 0.01 -0.07 -0.04 3.22 1.49 1nqcA1 ARG 200 HD3 -2.74 0.02 -0.16 -0.04 3.22 0.29 1nqcA1 ASN 201 H 0.13 0.09 0.11 -0.55 8.53 8.31 1nqcA1 ASN 201 HA 0.06 -0.07 0.34 -0.75 4.76 4.33 1nqcA1 ASN 201 HB2 -0.08 0.26 0.02 -0.04 2.88 3.03 1nqcA1 ASN 201 HB3 -0.03 0.02 0.25 -0.04 2.79 2.98 1nqcA1 ASN 201 HD21 -0.19 0.05 -0.07 -0.04 7.03 6.78 1nqcA1 ASN 201 HD22 -0.15 0.06 -0.07 -0.04 7.74 7.54 1nqcA1 LYS 202 H 0.13 0.00 -0.37 -0.55 8.42 7.63 1nqcA1 LYS 202 HA 0.05 0.28 0.78 -0.75 4.32 4.68 1nqcA1 LYS 202 HB2 0.14 -0.07 -0.10 -0.04 1.87 1.80 1nqcA1 LYS 202 HB3 0.15 0.04 0.09 -0.04 1.79 2.02 1nqcA1 LYS 202 HG2 0.01 0.17 -0.43 -0.04 1.46 1.16 1nqcA1 LYS 202 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 1nqcA1 LYS 202 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 1nqcA1 LYS 202 HD3 -0.03 0.09 0.03 -0.04 1.68 1.74 1nqcA1 LYS 202 HE2 -0.07 0.05 -0.00 -0.04 2.99 2.93 1nqcA1 LYS 202 HE3 -0.15 -0.03 -0.01 -0.04 2.99 2.75 1nqcA1 GLY 203 H 0.08 0.17 -0.29 -0.55 8.43 7.84 1nqcA1 GLY 203 HA2 0.07 0.06 0.25 -0.51 4.01 3.88 1nqcA1 GLY 203 HA3 0.09 0.15 0.31 -0.51 4.01 4.05 1nqcA1 ASN 204 H 0.13 -0.04 -0.09 -0.55 8.53 7.98 1nqcA1 ASN 204 HA 0.11 -0.05 0.25 -0.75 4.76 4.32 1nqcA1 ASN 204 HB2 -0.00 0.09 -0.08 -0.04 2.88 2.85 1nqcA1 ASN 204 HB3 0.01 0.25 0.10 -0.04 2.79 3.11 1nqcA1 ASN 204 HD21 -0.35 0.01 -0.04 -0.04 7.03 6.61 1nqcA1 ASN 204 HD22 -0.16 0.11 0.03 -0.04 7.74 7.68 1nqcA1 HIS 205 H 0.27 -0.03 -0.28 -0.55 8.41 7.82 1nqcA1 HIS 205 HA 0.05 0.13 0.27 -0.75 4.63 4.33 1nqcA1 HIS 205 HB2 0.15 0.09 0.00 -0.04 3.26 3.47 1nqcA1 HIS 205 HB3 0.18 0.11 0.05 -0.04 3.20 3.49 1nqcA1 HIS 205 HD2 0.11 0.03 -0.02 -0.04 6.97 7.04 1nqcA1 HIS 205 HE1 -0.82 0.32 -0.06 -0.04 7.75 7.15 1nqcA1 CYS 206 H -0.35 0.20 0.07 -0.55 8.50 7.88 1nqcA1 CYS 206 HA -0.13 0.12 0.41 -0.75 4.58 4.23 1nqcA1 CYS 206 HB2 0.04 0.17 0.01 -0.04 2.97 3.15 1nqcA1 CYS 206 HB3 0.04 -0.12 0.25 -0.04 2.97 3.10 1nqcA1 GLY 207 H -0.02 0.50 -0.43 -0.55 8.43 7.93 1nqcA1 GLY 207 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 1nqcA1 GLY 207 HA3 -0.03 0.10 0.37 -0.51 4.01 3.94 1nqcA1 ILE 208 H -0.00 0.36 -0.41 -0.55 8.25 7.65 1nqcA1 ILE 208 HA -0.09 0.22 0.24 -0.75 4.18 3.79 1nqcA1 ILE 208 HB 0.02 0.10 -0.01 -0.04 1.89 1.96 1nqcA1 ILE 208 HG12 -0.67 -0.02 -0.18 -0.04 1.49 0.58 1nqcA1 ILE 208 HG13 -0.21 0.01 -0.03 -0.04 1.21 0.94 1nqcA1 ILE 208 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1nqcA1 ILE 208 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.69 1nqcA1 ALA 209 H -0.14 0.01 -0.36 -0.55 8.40 7.36 1nqcA1 ALA 209 HA -0.23 0.28 0.71 -0.75 4.34 4.34 1nqcA1 ALA 209 HB3 -0.13 0.00 -0.22 -0.04 1.41 1.03 1nqcA1 SER 210 H -0.27 0.62 -0.34 -0.55 8.46 7.91 1nqcA1 SER 210 HA -1.12 -0.14 0.53 -0.75 4.49 3.00 1nqcA1 SER 210 HB2 -0.27 0.13 0.22 -0.04 3.95 3.98 1nqcA1 SER 210 HB3 -0.89 -0.02 0.08 -0.04 3.93 3.06 1nqcA1 PHE 211 H -0.09 0.13 -0.09 -0.55 8.34 7.74 1nqcA1 PHE 211 HA 0.03 0.32 0.88 -0.75 4.62 5.09 1nqcA1 PHE 211 HB2 0.03 -0.10 0.14 -0.04 3.15 3.18 1nqcA1 PHE 211 HB3 0.05 -0.01 0.09 -0.04 3.06 3.15 1nqcA1 PHE 211 HD2 0.08 0.01 -0.01 -0.04 7.28 7.31 1nqcA1 PHE 211 HE2 0.13 -0.01 0.01 -0.04 7.38 7.46 1nqcA1 PHE 211 HZ 0.14 -0.01 -0.01 -0.04 7.32 7.40 1nqcA1 PRO 212 HA 0.06 0.40 0.85 -0.51 4.44 5.24 1nqcA1 PRO 212 HB2 0.04 -0.04 -0.05 -0.04 2.28 2.19 1nqcA1 PRO 212 HB3 -0.04 0.05 0.02 -0.04 2.02 2.00 1nqcA1 PRO 212 HG2 -0.08 0.04 -0.07 -0.04 2.03 1.88 1nqcA1 PRO 212 HG3 -0.13 -0.01 -0.09 -0.04 2.03 1.76 1nqcA1 PRO 212 HD2 0.01 0.17 -0.06 -0.04 3.68 3.77 1nqcA1 PRO 212 HD3 -0.12 0.12 -0.80 -0.04 3.65 2.81 1nqcA1 SER 213 H 0.15 0.68 0.42 -0.55 8.46 9.17 1nqcA1 SER 213 HA 0.14 0.32 0.90 -0.75 4.49 5.10 1nqcA1 SER 213 HB2 0.31 -0.00 -0.02 -0.04 3.95 4.19 1nqcA1 SER 213 HB3 0.21 0.01 -0.18 -0.04 3.93 3.93 1nqcA1 TYR 214 H -0.17 0.52 0.36 -0.55 8.29 8.44 1nqcA1 TYR 214 HA -0.09 0.10 0.76 -0.75 4.56 4.57 1nqcA1 TYR 214 HB2 -0.10 0.22 0.11 -0.04 3.06 3.25 1nqcA1 TYR 214 HB3 -0.03 -0.03 -0.05 -0.04 2.98 2.84 1nqcA1 TYR 214 HD2 -0.05 0.11 -0.22 -0.04 7.15 6.96 1nqcA1 TYR 214 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.65 1nqcA1 PRO 215 HA -0.37 0.15 0.92 -0.51 4.44 4.63 1nqcA1 PRO 215 HB2 -0.33 0.06 0.05 -0.04 2.28 2.01 1nqcA1 PRO 215 HB3 -1.43 -0.07 0.05 -0.04 2.02 0.53 1nqcA1 PRO 215 HG2 -0.18 0.10 -0.16 -0.04 2.03 1.74 1nqcA1 PRO 215 HG3 -0.28 -0.02 -0.10 -0.04 2.03 1.59 1nqcA1 PRO 215 HD2 -0.09 0.25 0.18 -0.04 3.68 3.99 1nqcA1 PRO 215 HD3 -0.55 0.05 0.13 -0.04 3.65 3.24 1nqcA1 GLU 216 H -0.12 0.56 0.38 -0.55 8.60 8.87 1nqcA1 GLU 216 HA -0.02 0.18 0.72 -0.75 4.29 4.42 1nqcA1 GLU 216 HB2 -0.05 -0.03 -0.06 -0.04 2.09 1.91 1nqcA1 GLU 216 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.89 1nqcA1 GLU 216 HG2 0.07 0.05 0.08 -0.04 2.34 2.49 1nqcA1 GLU 216 HG3 0.13 0.12 -0.37 -0.04 2.34 2.17 1nqcA1 ILE 217 H -0.02 0.23 0.05 -0.55 8.25 7.97 1nqcA1 ILE 217 HA -0.01 0.09 0.54 -0.75 4.18 4.05 1nqcA1 ILE 217 HB -0.01 0.07 0.07 -0.04 1.89 1.98 1nqcA1 ILE 217 HG12 -0.01 0.25 0.01 -0.04 1.49 1.70 1nqcA1 ILE 217 HG13 -0.02 -0.07 -0.08 -0.04 1.21 1.00 1nqcA1 ILE 217 HG23 0.00 0.01 -0.02 -0.04 0.93 0.88 1nqcA1 ILE 217 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78