============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 1 0.840 11.446 61.161 8.236 -99.200 -91.000 PHE 4 1.000 13.823 51.823 3.713 -99.200 -91.000 PHE 8 1.000 21.162 52.798 11.847 -99.200 -91.000 PHE 10 1.000 22.185 59.088 6.113 -99.200 -91.000 PHE 11 1.000 23.793 51.056 8.020 -99.200 -91.000 TYR 12 0.840 27.206 60.062 5.605 -99.200 -91.000 PHE 13 1.000 31.344 51.014 1.119 -99.200 -91.000 TRP 17 1.040 44.271 57.910 -3.654 -99.200 -91.000 TRP6 17 1.020 44.082 56.003 -5.041 -99.200 -91.000 TYR 21 0.840 45.732 57.404 7.005 -99.200 -91.000 TYR 30 0.840 53.297 51.511 2.129 -99.200 -91.000 PHE 40 1.000 39.047 55.962 -4.266 -99.200 -91.000 HIS 43 0.900 37.758 55.835 8.018 -99.200 -91.000 TRP 46 1.040 32.052 55.337 9.400 -99.200 -91.000 TRP6 46 1.020 33.105 57.362 8.778 -99.200 -91.000 TYR 54 0.840 29.222 60.747 14.211 -99.200 -91.000 TYR 64 0.840 37.554 42.515 15.035 -99.200 -91.000 TRP 80 1.040 38.042 48.070 6.791 -99.200 -91.000 TRP6 80 1.020 35.783 47.461 7.169 -99.200 -91.000 PHE 93 1.000 40.793 51.250 9.641 -99.200 -91.000 TRP 94 1.040 39.966 45.340 9.531 -99.200 -91.000 TRP6 94 1.020 41.412 43.479 9.316 -99.200 -91.000 HIS 96 0.900 38.021 53.643 16.008 -99.200 -91.000 TRP 98 1.040 31.673 45.342 16.731 -99.200 -91.000 TRP6 98 1.020 29.680 44.949 15.520 -99.200 -91.000 HIS 101 0.900 31.865 54.860 12.827 -99.200 -91.000 PHE 109 1.000 23.593 44.921 7.852 -99.200 -91.000 HIS 112 0.900 29.889 36.464 8.323 -99.200 -91.000 TYR 114 0.840 30.171 47.458 10.509 -99.200 -91.000 PHE 115 1.000 34.281 44.072 10.589 -99.200 -91.000 HIS 137 0.900 43.195 58.519 -15.891 -99.200 -91.000 PHE 142 1.000 46.158 70.434 -7.569 -99.200 -91.000 TYR 143 0.840 42.498 64.629 -12.374 -99.200 -91.000 TYR 158 0.840 20.427 56.958 -5.676 -99.200 -91.000 TYR 175 0.840 41.226 61.122 4.173 -99.200 -91.000 TYR 178 0.840 32.158 60.585 4.116 -99.200 -91.000 PHE 194 1.000 25.268 64.855 -0.374 -99.200 -91.000 PHE 205 1.000 42.350 59.786 -7.773 -99.200 -91.000 PHE 208 1.000 49.420 53.668 -1.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iybB1 TYR -3 HA -0.00 -0.07 0.19 -0.75 4.56 3.93 1iybB1 TYR -3 HB2 0.00 0.00 0.03 -0.04 3.06 3.05 1iybB1 TYR -3 HB3 -0.00 -0.01 0.04 -0.04 2.98 2.97 1iybB1 TYR -3 HD2 0.00 0.06 -0.16 -0.04 7.15 7.01 1iybB1 TYR -3 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.73 1iybB1 VAL -2 H 0.13 0.08 0.10 -0.55 8.24 8.01 1iybB1 VAL -2 HA -0.16 0.18 0.85 -0.75 4.13 4.24 1iybB1 VAL -2 HB 0.14 -0.04 0.10 -0.04 2.12 2.28 1iybB1 VAL -2 HG13 -0.40 -0.00 -0.11 -0.04 0.97 0.42 1iybB1 VAL -2 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.89 1iybB1 GLU -1 H -0.24 0.21 0.23 -0.55 8.60 8.27 1iybB1 GLU -1 HA 0.11 0.17 1.00 -0.75 4.29 4.82 1iybB1 GLU -1 HB2 -0.14 -0.00 0.09 -0.04 2.09 1.99 1iybB1 GLU -1 HB3 -0.04 0.07 0.13 -0.04 1.99 2.10 1iybB1 GLU -1 HG2 0.21 0.02 -0.15 -0.04 2.34 2.38 1iybB1 GLU -1 HG3 -0.28 0.07 -0.11 -0.04 2.34 1.98 1iybB1 PHE 0 H 0.16 0.16 0.29 -0.55 8.34 8.40 1iybB1 PHE 0 HA -0.05 0.25 0.93 -0.75 4.62 5.00 1iybB1 PHE 0 HB2 -0.00 -0.17 0.12 -0.04 3.15 3.06 1iybB1 PHE 0 HB3 -0.01 0.00 0.04 -0.04 3.06 3.06 1iybB1 PHE 0 HD2 0.01 0.03 -0.08 -0.04 7.28 7.19 1iybB1 PHE 0 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 1iybB1 PHE 0 HZ 0.00 0.03 -0.05 -0.04 7.32 7.26 1iybB1 ALA 1 H -0.08 0.14 0.23 -0.55 8.40 8.14 1iybB1 ALA 1 HA -0.15 0.19 0.79 -0.75 4.34 4.42 1iybB1 ALA 1 HB3 -0.73 0.09 0.02 -0.04 1.41 0.75 1iybB1 GLN 2 H -0.16 0.12 0.15 -0.55 8.47 8.03 1iybB1 GLN 2 HA -0.09 0.21 0.74 -0.75 4.36 4.47 1iybB1 GLN 2 HB2 -0.04 -0.02 0.13 -0.04 2.15 2.17 1iybB1 GLN 2 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.96 1iybB1 GLN 2 HG2 -0.05 0.03 -0.03 -0.04 2.40 2.31 1iybB1 GLN 2 HG3 -0.06 -0.01 -0.06 -0.04 2.39 2.22 1iybB1 GLN 2 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1iybB1 GLN 2 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.61 1iybB1 ASP 3 H -0.09 0.03 0.09 -0.55 8.40 7.89 1iybB1 ASP 3 HA -0.00 0.28 1.02 -0.75 4.63 5.17 1iybB1 ASP 3 HB2 0.13 0.03 0.07 -0.04 2.71 2.90 1iybB1 ASP 3 HB3 0.07 0.01 0.10 -0.04 2.70 2.84 1iybB1 PHE 4 H -0.38 0.13 -0.03 -0.55 8.34 7.51 1iybB1 PHE 4 HA -0.06 0.13 0.61 -0.75 4.62 4.54 1iybB1 PHE 4 HB2 -0.18 -0.01 0.02 -0.04 3.15 2.94 1iybB1 PHE 4 HB3 -0.11 0.08 -0.16 -0.04 3.06 2.83 1iybB1 PHE 4 HD2 -0.25 0.02 -0.08 -0.04 7.28 6.94 1iybB1 PHE 4 HE2 -0.65 -0.03 -0.11 -0.04 7.38 6.56 1iybB1 PHE 4 HZ -0.22 0.08 -0.05 -0.04 7.32 7.10 1iybB1 ASP 5 H 0.07 0.22 0.18 -0.55 8.40 8.32 1iybB1 ASP 5 HA -0.03 0.16 0.91 -0.75 4.63 4.91 1iybB1 ASP 5 HB2 0.19 0.03 0.30 -0.04 2.71 3.19 1iybB1 ASP 5 HB3 0.21 0.05 0.08 -0.04 2.70 3.01 1iybB1 PHE 6 H -0.14 0.66 0.35 -0.55 8.34 8.66 1iybB1 PHE 6 HA 0.04 0.02 0.51 -0.75 4.62 4.44 1iybB1 PHE 6 HB2 -0.00 0.22 0.18 -0.04 3.15 3.50 1iybB1 PHE 6 HB3 -0.02 -0.00 -0.20 -0.04 3.06 2.80 1iybB1 PHE 6 HD2 -0.10 0.03 -0.18 -0.04 7.28 7.00 1iybB1 PHE 6 HE2 -0.54 0.01 -0.42 -0.04 7.38 6.38 1iybB1 PHE 6 HZ -0.39 0.10 -0.16 -0.04 7.32 6.83 1iybB1 PHE 7 H 0.48 0.68 0.24 -0.55 8.34 9.18 1iybB1 PHE 7 HA -0.07 0.26 0.98 -0.75 4.62 5.03 1iybB1 PHE 7 HB2 0.12 -0.02 -0.07 -0.04 3.15 3.15 1iybB1 PHE 7 HB3 0.08 0.01 -0.26 -0.04 3.06 2.84 1iybB1 PHE 7 HD2 0.15 0.08 -0.38 -0.04 7.28 7.08 1iybB1 PHE 7 HE2 0.25 0.08 -0.26 -0.04 7.38 7.41 1iybB1 PHE 7 HZ 0.47 -0.01 -0.12 -0.04 7.32 7.62 1iybB1 TYR 8 H 0.23 0.62 0.21 -0.55 8.29 8.80 1iybB1 TYR 8 HA 0.18 0.19 0.78 -0.75 4.56 4.95 1iybB1 TYR 8 HB2 0.09 0.04 0.14 -0.04 3.06 3.28 1iybB1 TYR 8 HB3 -0.11 -0.04 -0.12 -0.04 2.98 2.68 1iybB1 TYR 8 HD2 0.31 0.02 -0.13 -0.04 7.15 7.31 1iybB1 TYR 8 HE2 0.17 0.03 -0.08 -0.04 6.85 6.93 1iybB1 PHE 9 H 0.16 0.83 0.30 -0.55 8.34 9.07 1iybB1 PHE 9 HA -0.35 0.10 0.96 -0.75 4.62 4.58 1iybB1 PHE 9 HB2 -0.19 -0.01 0.01 -0.04 3.15 2.92 1iybB1 PHE 9 HB3 -0.15 0.02 0.21 -0.04 3.06 3.09 1iybB1 PHE 9 HD2 -0.30 -0.02 -0.04 -0.04 7.28 6.88 1iybB1 PHE 9 HE2 -0.34 0.00 -0.15 -0.04 7.38 6.86 1iybB1 PHE 9 HZ -0.26 0.00 -0.08 -0.04 7.32 6.94 1iybB1 VAL 10 H -0.94 0.69 0.33 -0.55 8.24 7.77 1iybB1 VAL 10 HA -0.90 0.38 1.16 -0.75 4.13 4.01 1iybB1 VAL 10 HB -1.59 -0.09 0.11 -0.04 2.12 0.51 1iybB1 VAL 10 HG13 -1.14 0.00 -0.20 -0.04 0.97 -0.40 1iybB1 VAL 10 HG23 -1.87 0.02 -0.24 -0.04 0.95 -1.18 1iybB1 GLN 11 H -0.59 0.52 0.40 -0.55 8.47 8.25 1iybB1 GLN 11 HA -0.41 0.13 1.10 -0.75 4.36 4.43 1iybB1 GLN 11 HB2 -0.34 -0.05 0.10 -0.04 2.15 1.81 1iybB1 GLN 11 HB3 -0.08 0.06 -0.02 -0.04 2.02 1.93 1iybB1 GLN 11 HG2 -0.60 0.01 -0.19 -0.04 2.40 1.58 1iybB1 GLN 11 HG3 -1.03 -0.02 -0.28 -0.04 2.39 1.01 1iybB1 GLN 11 HE21 -0.05 0.16 0.04 -0.04 6.97 7.09 1iybB1 GLN 11 HE22 -0.24 -0.01 -0.08 -0.04 7.69 7.32 1iybB1 GLN 12 H -0.07 0.80 0.35 -0.55 8.47 9.00 1iybB1 GLN 12 HA -0.05 0.32 1.14 -0.75 4.36 5.01 1iybB1 GLN 12 HB2 -0.06 0.02 -0.03 -0.04 2.15 2.04 1iybB1 GLN 12 HB3 -0.17 -0.06 -0.11 -0.04 2.02 1.64 1iybB1 GLN 12 HG2 -0.10 0.14 -0.08 -0.04 2.40 2.33 1iybB1 GLN 12 HG3 -0.13 -0.06 -0.25 -0.04 2.39 1.91 1iybB1 GLN 12 HE21 -0.36 -0.11 -0.04 -0.04 6.97 6.42 1iybB1 GLN 12 HE22 -0.07 0.12 -0.11 -0.04 7.69 7.59 1iybB1 TRP 13 H 0.24 0.64 0.29 -0.55 7.97 8.60 1iybB1 TRP 13 HA -0.50 0.16 0.80 -0.75 4.62 4.34 1iybB1 TRP 13 HB2 -0.41 0.01 -0.01 -0.04 3.23 2.77 1iybB1 TRP 13 HB3 0.00 0.10 0.23 -0.04 3.23 3.53 1iybB1 TRP 13 HD1 0.09 0.00 -0.13 -0.04 7.22 7.14 1iybB1 TRP 13 HE1 -0.01 0.43 -0.20 -0.04 10.20 10.39 1iybB1 TRP 13 HE3 -1.49 -0.02 -0.14 -0.04 7.59 5.90 1iybB1 TRP 13 HZ2 -0.16 0.05 -0.07 -0.04 7.44 7.22 1iybB1 TRP 13 HZ3 -0.21 -0.14 -0.23 -0.04 7.13 6.51 1iybB1 TRP 13 HH2 -0.11 0.14 -0.18 -0.04 7.19 6.99 1iybB1 PRO 14 HA -0.43 0.03 0.37 -0.51 4.44 3.90 1iybB1 PRO 14 HB2 -2.44 0.01 -0.05 -0.04 2.28 -0.23 1iybB1 PRO 14 HB3 -0.86 0.09 0.07 -0.04 2.02 1.27 1iybB1 PRO 14 HG2 -2.09 -0.10 0.03 -0.04 2.03 -0.17 1iybB1 PRO 14 HG3 -1.16 0.26 0.12 -0.04 2.03 1.21 1iybB1 PRO 14 HD2 -1.47 0.02 0.13 -0.04 3.68 2.31 1iybB1 PRO 14 HD3 -0.62 0.26 0.24 -0.04 3.65 3.50 1iybB1 GLY 15 H -1.97 0.17 -0.32 -0.55 8.43 5.76 1iybB1 GLY 15 HA2 0.15 0.06 0.34 -0.51 4.01 4.06 1iybB1 GLY 15 HA3 0.14 0.21 0.03 -0.51 4.01 3.88 1iybB1 SER 16 H 0.10 0.39 -0.42 -0.55 8.46 7.99 1iybB1 SER 16 HA 0.16 0.11 0.63 -0.75 4.49 4.63 1iybB1 SER 16 HB2 0.46 0.12 0.12 -0.04 3.95 4.61 1iybB1 SER 16 HB3 0.21 -0.11 -0.10 -0.04 3.93 3.90 1iybB1 TYR 17 H 0.12 0.28 -0.14 -0.55 8.29 8.00 1iybB1 TYR 17 HA -0.09 0.09 0.59 -0.75 4.56 4.39 1iybB1 TYR 17 HB2 0.13 -0.01 -0.02 -0.04 3.06 3.12 1iybB1 TYR 17 HB3 -0.06 0.08 0.03 -0.04 2.98 2.98 1iybB1 TYR 17 HD2 0.09 0.02 -0.14 -0.04 7.15 7.08 1iybB1 TYR 17 HE2 -0.03 0.08 -0.14 -0.04 6.85 6.72 1iybB1 CYS 18 H 0.08 0.32 -0.23 -0.55 8.50 8.12 1iybB1 CYS 18 HA -0.00 0.21 0.74 -0.75 4.58 4.77 1iybB1 CYS 18 HB2 0.24 0.11 0.04 -0.04 2.97 3.32 1iybB1 CYS 18 HB3 0.17 -0.04 0.08 -0.04 2.97 3.14 1iybB1 ASP 19 H 0.01 0.15 -0.43 -0.55 8.40 7.58 1iybB1 ASP 19 HA 0.01 0.25 0.95 -0.75 4.63 5.09 1iybB1 ASP 19 HB2 0.04 -0.12 0.20 -0.04 2.71 2.79 1iybB1 ASP 19 HB3 0.08 0.08 0.01 -0.04 2.70 2.83 1iybB1 THR 20 H -0.09 0.22 -0.33 -0.55 8.28 7.54 1iybB1 THR 20 HA -0.05 0.11 0.83 -0.75 4.39 4.53 1iybB1 THR 20 HB -0.10 -0.08 0.19 -0.04 4.32 4.29 1iybB1 THR 20 HG23 -0.16 0.02 -0.11 -0.04 1.22 0.92 1iybB1 LYS 21 H -0.06 0.16 0.10 -0.55 8.42 8.06 1iybB1 LYS 21 HA -0.04 0.10 0.42 -0.75 4.32 4.06 1iybB1 LYS 21 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.89 1iybB1 LYS 21 HB3 -0.03 0.02 0.09 -0.04 1.79 1.83 1iybB1 LYS 21 HG2 -0.05 -0.03 0.06 -0.04 1.46 1.40 1iybB1 LYS 21 HG3 -0.05 0.01 -0.23 -0.04 1.46 1.16 1iybB1 LYS 21 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1iybB1 LYS 21 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 1iybB1 LYS 21 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1iybB1 LYS 21 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.87 1iybB1 GLN 22 H -0.10 -0.03 -0.34 -0.55 8.47 7.45 1iybB1 GLN 22 HA -0.07 0.08 0.67 -0.75 4.36 4.29 1iybB1 GLN 22 HB2 -0.18 0.03 -0.01 -0.04 2.15 1.95 1iybB1 GLN 22 HB3 -0.12 0.05 0.06 -0.04 2.02 1.97 1iybB1 GLN 22 HG2 -0.06 0.01 -0.02 -0.04 2.40 2.29 1iybB1 GLN 22 HG3 -0.08 -0.10 -0.06 -0.04 2.39 2.11 1iybB1 GLN 22 HE21 -0.05 0.00 -0.00 -0.04 6.97 6.88 1iybB1 GLN 22 HE22 -0.07 -0.03 -0.00 -0.04 7.69 7.54 1iybB1 SER 23 H -0.07 0.03 0.13 -0.55 8.46 8.01 1iybB1 SER 23 HA -0.07 0.18 0.59 -0.75 4.49 4.44 1iybB1 SER 23 HB2 -0.05 0.04 0.03 -0.04 3.95 3.93 1iybB1 SER 23 HB3 -0.05 0.00 0.07 -0.04 3.93 3.92 1iybB1 CYS 24 H -0.06 0.28 0.23 -0.55 8.50 8.40 1iybB1 CYS 24 HA 0.07 0.21 0.77 -0.75 4.58 4.87 1iybB1 CYS 24 HB2 0.24 0.05 -0.00 -0.04 2.97 3.22 1iybB1 CYS 24 HB3 -0.02 0.06 -0.09 -0.04 2.97 2.88 1iybB1 CYS 25 H 0.05 0.72 -0.10 -0.55 8.50 8.63 1iybB1 CYS 25 HA -0.14 0.09 0.82 -0.75 4.58 4.60 1iybB1 CYS 25 HB2 -0.02 0.25 -0.42 -0.04 2.97 2.75 1iybB1 CYS 25 HB3 -0.03 0.02 -0.12 -0.04 2.97 2.80 1iybB1 TYR 26 H -0.20 0.06 0.09 -0.55 8.29 7.69 1iybB1 TYR 26 HA 0.04 0.14 0.51 -0.75 4.56 4.49 1iybB1 TYR 26 HB2 0.01 -0.07 0.00 -0.04 3.06 2.96 1iybB1 TYR 26 HB3 0.03 0.17 -0.22 -0.04 2.98 2.92 1iybB1 TYR 26 HD2 0.05 0.01 -0.06 -0.04 7.15 7.11 1iybB1 TYR 26 HE2 0.08 0.00 -0.03 -0.04 6.85 6.86 1iybB1 PRO 27 HA 0.02 -0.06 0.59 -0.51 4.44 4.48 1iybB1 PRO 27 HB2 0.02 -0.10 0.20 -0.04 2.28 2.36 1iybB1 PRO 27 HB3 -0.00 0.02 0.27 -0.04 2.02 2.26 1iybB1 PRO 27 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1iybB1 PRO 27 HG3 0.07 0.01 0.16 -0.04 2.03 2.23 1iybB1 PRO 27 HD2 0.12 0.13 0.27 -0.04 3.68 4.16 1iybB1 PRO 27 HD3 0.09 0.35 0.33 -0.04 3.65 4.37 1iybB1 LYS 28 H 0.00 0.53 0.16 -0.55 8.42 8.56 1iybB1 LYS 28 HA 0.03 0.09 0.34 -0.75 4.32 4.03 1iybB1 LYS 28 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.80 1iybB1 LYS 28 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 1iybB1 LYS 28 HG2 0.01 0.04 -0.09 -0.04 1.46 1.37 1iybB1 LYS 28 HG3 -0.01 -0.01 -0.36 -0.04 1.46 1.04 1iybB1 LYS 28 HD2 -0.01 -0.12 -0.12 -0.04 1.69 1.40 1iybB1 LYS 28 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 1iybB1 LYS 28 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.96 1iybB1 LYS 28 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1iybB1 THR 29 H 0.05 0.08 -0.36 -0.55 8.28 7.50 1iybB1 THR 29 HA 0.04 0.05 0.51 -0.75 4.39 4.24 1iybB1 THR 29 HB 0.06 0.01 0.06 -0.04 4.32 4.41 1iybB1 THR 29 HG23 0.09 -0.03 0.03 -0.04 1.22 1.26 1iybB1 GLY 30 H 0.06 0.47 -0.47 -0.55 8.43 7.95 1iybB1 GLY 30 HA2 0.06 -0.03 0.20 -0.51 4.01 3.74 1iybB1 GLY 30 HA3 0.02 0.16 0.74 -0.51 4.01 4.43 1iybB1 LYS 31 H -0.04 0.05 0.10 -0.55 8.42 7.98 1iybB1 LYS 31 HA -0.62 0.03 0.46 -0.75 4.32 3.44 1iybB1 LYS 31 HB2 -0.34 -0.08 0.14 -0.04 1.87 1.55 1iybB1 LYS 31 HB3 -0.22 -0.03 0.13 -0.04 1.79 1.63 1iybB1 LYS 31 HG2 -0.43 0.29 -0.14 -0.04 1.46 1.14 1iybB1 LYS 31 HG3 -1.36 -0.03 0.04 -0.04 1.46 0.07 1iybB1 LYS 31 HD2 -0.27 -0.05 0.02 -0.04 1.69 1.35 1iybB1 LYS 31 HD3 -0.28 -0.02 -0.01 -0.04 1.68 1.33 1iybB1 LYS 31 HE2 -0.98 -0.01 -0.02 -0.04 2.99 1.94 1iybB1 LYS 31 HE3 -0.40 -0.05 -0.01 -0.04 2.99 2.49 1iybB1 PRO 32 HA -0.00 0.06 0.44 -0.51 4.44 4.44 1iybB1 PRO 32 HB2 -0.06 0.05 0.03 -0.04 2.28 2.26 1iybB1 PRO 32 HB3 -0.01 0.07 0.15 -0.04 2.02 2.18 1iybB1 PRO 32 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 1iybB1 PRO 32 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 1iybB1 PRO 32 HD2 -0.06 0.01 0.19 -0.04 3.68 3.78 1iybB1 PRO 32 HD3 -0.14 0.11 0.32 -0.04 3.65 3.90 1iybB1 ALA 33 H 0.01 0.14 0.18 -0.55 8.40 8.19 1iybB1 ALA 33 HA 0.02 0.04 0.45 -0.75 4.34 4.10 1iybB1 ALA 33 HB3 0.03 0.01 0.07 -0.04 1.41 1.49 1iybB1 SER 34 H 0.06 0.11 0.10 -0.55 8.46 8.19 1iybB1 SER 34 HA 0.02 0.11 0.57 -0.75 4.49 4.43 1iybB1 SER 34 HB2 0.13 -0.05 0.24 -0.04 3.95 4.23 1iybB1 SER 34 HB3 0.23 -0.01 0.16 -0.04 3.93 4.26 1iybB1 ASP 35 H -0.17 0.71 0.09 -0.55 8.40 8.48 1iybB1 ASP 35 HA 0.43 0.02 0.64 -0.75 4.63 4.97 1iybB1 ASP 35 HB2 0.15 -0.01 -0.19 -0.04 2.71 2.61 1iybB1 ASP 35 HB3 0.08 0.08 -0.12 -0.04 2.70 2.71 1iybB1 PHE 36 H 0.60 -0.04 0.16 -0.55 8.34 8.50 1iybB1 PHE 36 HA 0.17 0.17 0.63 -0.75 4.62 4.84 1iybB1 PHE 36 HB2 0.07 -0.10 0.12 -0.04 3.15 3.20 1iybB1 PHE 36 HB3 -0.00 0.07 -0.03 -0.04 3.06 3.06 1iybB1 PHE 36 HD2 0.14 -0.05 -0.20 -0.04 7.28 7.13 1iybB1 PHE 36 HE2 -0.00 0.02 -0.23 -0.04 7.38 7.12 1iybB1 PHE 36 HZ -0.40 0.02 -0.17 -0.04 7.32 6.73 1iybB1 GLY 37 H 0.02 0.58 0.44 -0.55 8.43 8.92 1iybB1 GLY 37 HA2 0.01 0.28 1.00 -0.51 4.01 4.80 1iybB1 GLY 37 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 1iybB1 ILE 38 H -0.13 0.72 0.43 -0.55 8.25 8.72 1iybB1 ILE 38 HA -0.50 0.04 0.63 -0.75 4.18 3.59 1iybB1 ILE 38 HB -1.16 -0.02 0.09 -0.04 1.89 0.76 1iybB1 ILE 38 HG12 -0.21 -0.01 -0.04 -0.04 1.49 1.19 1iybB1 ILE 38 HG13 -0.17 0.14 0.07 -0.04 1.21 1.22 1iybB1 ILE 38 HG23 -1.59 -0.01 -0.28 -0.04 0.93 -1.00 1iybB1 ILE 38 HD13 -0.14 -0.04 -0.21 -0.04 0.88 0.44 1iybB1 HIS 39 H -0.50 0.69 0.47 -0.55 8.41 8.53 1iybB1 HIS 39 HA 0.19 0.15 0.82 -0.75 4.63 5.03 1iybB1 HIS 39 HB2 -0.17 -0.03 -0.11 -0.04 3.26 2.91 1iybB1 HIS 39 HB3 -0.44 -0.01 0.01 -0.04 3.20 2.72 1iybB1 HIS 39 HD2 0.63 -0.01 -0.08 -0.04 6.97 7.46 1iybB1 HIS 39 HE1 0.42 -0.01 -0.09 -0.04 7.75 8.03 1iybB1 GLY 40 H -0.64 0.42 0.34 -0.55 8.43 8.00 1iybB1 GLY 40 HA2 -0.19 0.04 0.33 -0.51 4.01 3.68 1iybB1 GLY 40 HA3 0.24 0.07 0.36 -0.51 4.01 4.16 1iybB1 LEU 41 H 0.14 0.20 0.12 -0.55 8.37 8.28 1iybB1 LEU 41 HA -0.14 0.21 0.93 -0.75 4.35 4.60 1iybB1 LEU 41 HB2 -0.34 -0.03 0.03 -0.04 1.64 1.26 1iybB1 LEU 41 HB3 -0.34 -0.04 0.14 -0.04 1.64 1.36 1iybB1 LEU 41 HG -0.03 0.01 -0.23 -0.04 1.64 1.34 1iybB1 LEU 41 HD13 -0.20 0.04 -0.14 -0.04 0.93 0.58 1iybB1 LEU 41 HD23 -0.62 -0.01 -0.08 -0.04 0.89 0.14 1iybB1 TRP 42 H 0.04 0.76 0.26 -0.55 7.97 8.48 1iybB1 TRP 42 HA -0.08 0.27 1.19 -0.75 4.62 5.26 1iybB1 TRP 42 HB2 -0.11 -0.07 0.09 -0.04 3.23 3.10 1iybB1 TRP 42 HB3 -0.35 0.15 -0.04 -0.04 3.23 2.95 1iybB1 TRP 42 HD1 -0.52 0.11 -0.67 -0.04 7.22 6.10 1iybB1 TRP 42 HE1 -0.34 0.01 -0.22 -0.04 10.20 9.60 1iybB1 TRP 42 HE3 -0.08 0.02 -0.10 -0.04 7.59 7.39 1iybB1 TRP 42 HZ2 -1.42 -0.00 -0.15 -0.04 7.44 5.83 1iybB1 TRP 42 HZ3 -0.01 -0.00 -0.11 -0.04 7.13 6.97 1iybB1 TRP 42 HH2 -0.27 -0.00 -0.11 -0.04 7.19 6.77 1iybB1 PRO 43 HA -0.71 0.18 0.57 -0.51 4.44 3.97 1iybB1 PRO 43 HB2 -0.48 0.02 0.07 -0.04 2.28 1.85 1iybB1 PRO 43 HB3 -1.94 -0.01 0.03 -0.04 2.02 0.06 1iybB1 PRO 43 HG2 -0.41 0.04 -0.09 -0.04 2.03 1.53 1iybB1 PRO 43 HG3 -0.55 -0.00 -0.07 -0.04 2.03 1.37 1iybB1 PRO 43 HD2 0.06 0.10 0.25 -0.04 3.68 4.06 1iybB1 PRO 43 HD3 0.27 0.21 0.09 -0.04 3.65 4.17 1iybB1 ASN 44 H -0.48 0.74 0.45 -0.55 8.53 8.69 1iybB1 ASN 44 HA -0.13 0.15 0.79 -0.75 4.76 4.82 1iybB1 ASN 44 HB2 -0.56 0.07 -0.29 -0.04 2.88 2.07 1iybB1 ASN 44 HB3 -1.71 -0.08 -0.20 -0.04 2.79 0.75 1iybB1 ASN 44 HD21 0.16 -0.00 -0.12 -0.04 7.03 7.03 1iybB1 ASN 44 HD22 -0.22 0.03 -0.13 -0.04 7.74 7.37 1iybB1 ASN 45 H -0.09 0.73 0.25 -0.55 8.53 8.87 1iybB1 ASN 45 HA -0.01 0.03 1.05 -0.75 4.76 5.07 1iybB1 ASN 45 HB2 0.02 0.07 -0.02 -0.04 2.88 2.91 1iybB1 ASN 45 HB3 0.03 -0.09 0.07 -0.04 2.79 2.76 1iybB1 ASN 45 HD21 0.02 0.11 -0.13 -0.04 7.03 6.98 1iybB1 ASN 45 HD22 -0.00 -0.06 -0.30 -0.04 7.74 7.33 1iybB1 ASN 46 H 0.09 0.17 0.15 -0.55 8.53 8.39 1iybB1 ASN 46 HA 0.18 0.13 0.34 -0.75 4.76 4.65 1iybB1 ASN 46 HB2 -0.07 -0.01 0.05 -0.04 2.88 2.81 1iybB1 ASN 46 HB3 -0.10 0.09 0.06 -0.04 2.79 2.80 1iybB1 ASN 46 HD21 -0.03 0.07 0.00 -0.04 7.03 7.03 1iybB1 ASN 46 HD22 -0.36 0.02 0.00 -0.04 7.74 7.37 1iybB1 ASP 47 H 0.04 -0.01 -0.32 -0.55 8.40 7.56 1iybB1 ASP 47 HA 0.02 0.26 0.73 -0.75 4.63 4.89 1iybB1 ASP 47 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 1iybB1 ASP 47 HB3 -0.00 0.01 0.02 -0.04 2.70 2.69 1iybB1 GLY 48 H 0.10 0.44 -0.43 -0.55 8.43 7.99 1iybB1 GLY 48 HA2 0.16 0.06 0.23 -0.51 4.01 3.94 1iybB1 GLY 48 HA3 0.10 0.15 0.62 -0.51 4.01 4.36 1iybB1 SER 49 H 0.04 -0.07 -0.39 -0.55 8.46 7.49 1iybB1 SER 49 HA -0.03 0.16 0.52 -0.75 4.49 4.39 1iybB1 SER 49 HB2 -0.10 0.04 0.06 -0.04 3.95 3.91 1iybB1 SER 49 HB3 -0.03 0.03 -0.01 -0.04 3.93 3.88 1iybB1 TYR 50 H -0.33 0.29 0.15 -0.55 8.29 7.85 1iybB1 TYR 50 HA -0.07 0.00 0.54 -0.75 4.56 4.29 1iybB1 TYR 50 HB2 -0.04 0.36 0.15 -0.04 3.06 3.49 1iybB1 TYR 50 HB3 -0.00 -0.01 -0.08 -0.04 2.98 2.85 1iybB1 TYR 50 HD2 -0.01 0.22 -0.28 -0.04 7.15 7.04 1iybB1 TYR 50 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.65 1iybB1 PRO 51 HA -0.07 0.05 0.59 -0.51 4.44 4.50 1iybB1 PRO 51 HB2 -0.07 0.01 0.01 -0.04 2.28 2.19 1iybB1 PRO 51 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1iybB1 PRO 51 HG2 -0.13 0.08 0.04 -0.04 2.03 1.98 1iybB1 PRO 51 HG3 -0.13 0.02 -0.03 -0.04 2.03 1.85 1iybB1 PRO 51 HD2 0.00 0.29 -0.06 -0.04 3.68 3.88 1iybB1 PRO 51 HD3 0.01 0.03 -0.01 -0.04 3.65 3.64 1iybB1 SER 52 H -0.08 0.23 0.19 -0.55 8.46 8.25 1iybB1 SER 52 HA -0.16 0.36 0.73 -0.75 4.49 4.67 1iybB1 SER 52 HB2 -0.14 -0.06 0.10 -0.04 3.95 3.81 1iybB1 SER 52 HB3 0.07 0.11 -0.16 -0.04 3.93 3.90 1iybB1 ASN 53 H -0.23 0.52 0.35 -0.55 8.53 8.62 1iybB1 ASN 53 HA -0.17 0.27 0.42 -0.75 4.76 4.53 1iybB1 ASN 53 HB2 -0.08 0.12 -0.04 -0.04 2.88 2.84 1iybB1 ASN 53 HB3 -0.07 -0.07 0.14 -0.04 2.79 2.75 1iybB1 ASN 53 HD21 -0.06 -0.02 -0.06 -0.04 7.03 6.85 1iybB1 ASN 53 HD22 -0.06 -0.02 -0.06 -0.04 7.74 7.56 1iybB1 CYS 54 H -0.18 0.12 -0.18 -0.55 8.50 7.71 1iybB1 CYS 54 HA -0.07 0.18 0.41 -0.75 4.58 4.35 1iybB1 CYS 54 HB2 -0.15 -0.03 -0.48 -0.04 2.97 2.27 1iybB1 CYS 54 HB3 -0.07 0.02 -0.00 -0.04 2.97 2.88 1iybB1 ASP 55 H -0.12 0.13 -0.38 -0.55 8.40 7.48 1iybB1 ASP 55 HA -0.02 0.10 0.53 -0.75 4.63 4.49 1iybB1 ASP 55 HB2 -0.03 0.19 -0.26 -0.04 2.71 2.57 1iybB1 ASP 55 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 1iybB1 SER 56 H -0.01 0.26 0.03 -0.55 8.46 8.20 1iybB1 SER 56 HA 0.02 0.11 0.38 -0.75 4.49 4.25 1iybB1 SER 56 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1iybB1 SER 56 HB3 -0.00 0.06 0.08 -0.04 3.93 4.03 1iybB1 ASN 57 H 0.04 0.04 -0.49 -0.55 8.53 7.57 1iybB1 ASN 57 HA 0.05 0.16 0.64 -0.75 4.76 4.86 1iybB1 ASN 57 HB2 0.05 0.02 -0.02 -0.04 2.88 2.88 1iybB1 ASN 57 HB3 0.04 0.02 0.13 -0.04 2.79 2.94 1iybB1 ASN 57 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1iybB1 ASN 57 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 1iybB1 SER 58 H 0.11 0.38 -0.51 -0.55 8.46 7.90 1iybB1 SER 58 HA 0.17 0.20 0.88 -0.75 4.49 4.98 1iybB1 SER 58 HB2 0.21 -0.03 -0.05 -0.04 3.95 4.03 1iybB1 SER 58 HB3 0.28 0.08 0.17 -0.04 3.93 4.42 1iybB1 PRO 59 HA 0.27 0.04 0.53 -0.51 4.44 4.78 1iybB1 PRO 59 HB2 0.12 0.06 -0.01 -0.04 2.28 2.40 1iybB1 PRO 59 HB3 0.12 0.05 0.05 -0.04 2.02 2.20 1iybB1 PRO 59 HG2 0.06 -0.03 -0.02 -0.04 2.03 2.00 1iybB1 PRO 59 HG3 0.07 0.03 -0.00 -0.04 2.03 2.08 1iybB1 PRO 59 HD2 0.10 0.19 -0.01 -0.04 3.68 3.92 1iybB1 PRO 59 HD3 0.10 0.14 -0.34 -0.04 3.65 3.51 1iybB1 TYR 60 H 0.39 0.10 0.17 -0.55 8.29 8.41 1iybB1 TYR 60 HA -0.18 0.03 0.42 -0.75 4.56 4.09 1iybB1 TYR 60 HB2 0.28 0.08 0.17 -0.04 3.06 3.56 1iybB1 TYR 60 HB3 0.15 -0.01 0.18 -0.04 2.98 3.25 1iybB1 TYR 60 HD2 0.05 0.03 -0.12 -0.04 7.15 7.06 1iybB1 TYR 60 HE2 -0.37 -0.01 -0.12 -0.04 6.85 6.31 1iybB1 ASP 61 H -0.66 0.20 0.13 -0.55 8.40 7.53 1iybB1 ASP 61 HA -0.31 0.18 0.81 -0.75 4.63 4.56 1iybB1 ASP 61 HB2 -0.16 0.22 -0.08 -0.04 2.71 2.66 1iybB1 ASP 61 HB3 -0.25 -0.05 0.16 -0.04 2.70 2.51 1iybB1 GLN 62 H -0.35 0.27 0.07 -0.55 8.47 7.91 1iybB1 GLN 62 HA -0.47 0.09 0.31 -0.75 4.36 3.54 1iybB1 GLN 62 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 1iybB1 GLN 62 HB3 -0.07 0.05 0.01 -0.04 2.02 1.97 1iybB1 GLN 62 HG2 -0.01 0.04 -0.06 -0.04 2.40 2.32 1iybB1 GLN 62 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.30 1iybB1 GLN 62 HE21 0.20 -0.00 -0.02 -0.04 6.97 7.10 1iybB1 GLN 62 HE22 0.09 0.03 -0.02 -0.04 7.69 7.74 1iybB1 SER 63 H -0.19 0.09 -0.38 -0.55 8.46 7.44 1iybB1 SER 63 HA -0.10 0.09 0.40 -0.75 4.49 4.13 1iybB1 SER 63 HB2 -0.09 0.02 0.07 -0.04 3.95 3.91 1iybB1 SER 63 HB3 -0.12 0.02 0.01 -0.04 3.93 3.80 1iybB1 GLN 64 H -0.25 0.41 -0.27 -0.55 8.47 7.81 1iybB1 GLN 64 HA -0.10 0.10 0.42 -0.75 4.36 4.02 1iybB1 GLN 64 HB2 -0.30 0.14 0.08 -0.04 2.15 2.03 1iybB1 GLN 64 HB3 -0.15 -0.15 0.11 -0.04 2.02 1.79 1iybB1 GLN 64 HG2 -0.20 -0.05 0.08 -0.04 2.40 2.19 1iybB1 GLN 64 HG3 -0.23 0.02 0.09 -0.04 2.39 2.22 1iybB1 GLN 64 HE21 -0.07 0.04 -0.00 -0.04 6.97 6.90 1iybB1 GLN 64 HE22 -0.10 0.01 -0.00 -0.04 7.69 7.55 1iybB1 VAL 65 H -0.21 0.41 -0.51 -0.55 8.24 7.38 1iybB1 VAL 65 HA 0.00 0.21 0.87 -0.75 4.13 4.46 1iybB1 VAL 65 HB -0.36 -0.04 0.09 -0.04 2.12 1.77 1iybB1 VAL 65 HG13 -0.37 -0.00 -0.29 -0.04 0.97 0.26 1iybB1 VAL 65 HG23 -0.42 0.00 -0.09 -0.04 0.95 0.39 1iybB1 SER 66 H -0.08 0.38 -0.10 -0.55 8.46 8.12 1iybB1 SER 66 HA -0.08 0.05 0.39 -0.75 4.49 4.09 1iybB1 SER 66 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 1iybB1 SER 66 HB3 -0.06 0.04 0.19 -0.04 3.93 4.05 1iybB1 ASP 67 H 0.01 0.14 -0.25 -0.55 8.40 7.75 1iybB1 ASP 67 HA -0.02 0.14 0.55 -0.75 4.63 4.55 1iybB1 ASP 67 HB2 0.02 0.05 0.13 -0.04 2.71 2.86 1iybB1 ASP 67 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 1iybB1 LEU 68 H -0.09 0.52 -0.42 -0.55 8.37 7.84 1iybB1 LEU 68 HA -0.08 0.21 0.88 -0.75 4.35 4.61 1iybB1 LEU 68 HB2 -0.23 0.09 0.02 -0.04 1.64 1.48 1iybB1 LEU 68 HB3 -0.17 -0.01 0.05 -0.04 1.64 1.47 1iybB1 LEU 68 HG -0.15 -0.10 -0.18 -0.04 1.64 1.16 1iybB1 LEU 68 HD13 -0.46 0.01 -0.03 -0.04 0.93 0.41 1iybB1 LEU 68 HD23 -0.12 0.04 -0.07 -0.04 0.89 0.70 1iybB1 ILE 69 H -0.12 0.31 -0.07 -0.55 8.25 7.81 1iybB1 ILE 69 HA -0.31 0.03 0.33 -0.75 4.18 3.48 1iybB1 ILE 69 HB -0.10 0.04 0.13 -0.04 1.89 1.92 1iybB1 ILE 69 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 1iybB1 ILE 69 HG13 0.02 0.01 -0.17 -0.04 1.21 1.03 1iybB1 ILE 69 HG23 -0.03 0.06 0.05 -0.04 0.93 0.97 1iybB1 ILE 69 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.80 1iybB1 SER 70 H -0.04 0.17 -0.19 -0.55 8.46 7.84 1iybB1 SER 70 HA 0.01 0.09 0.41 -0.75 4.49 4.25 1iybB1 SER 70 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 1iybB1 SER 70 HB3 0.01 0.06 -0.01 -0.04 3.93 3.94 1iybB1 ARG 71 H -0.04 0.13 -0.24 -0.55 8.46 7.76 1iybB1 ARG 71 HA 0.01 0.07 0.41 -0.75 4.34 4.09 1iybB1 ARG 71 HB2 -0.05 0.11 0.11 -0.04 1.90 2.03 1iybB1 ARG 71 HB3 -0.00 0.02 0.00 -0.04 1.80 1.79 1iybB1 ARG 71 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 1iybB1 ARG 71 HG3 -0.02 -0.08 0.03 -0.04 1.67 1.56 1iybB1 ARG 71 HD2 -0.02 0.01 0.02 -0.04 3.22 3.18 1iybB1 ARG 71 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.18 1iybB1 MET 72 H -0.14 0.48 -0.18 -0.55 8.47 8.08 1iybB1 MET 72 HA 0.05 0.04 0.43 -0.75 4.52 4.28 1iybB1 MET 72 HB2 -0.65 0.04 0.11 -0.04 2.15 1.61 1iybB1 MET 72 HB3 -1.35 -0.02 -0.03 -0.04 2.03 0.59 1iybB1 MET 72 HG2 -0.38 0.00 -0.04 -0.04 2.63 2.17 1iybB1 MET 72 HG3 -0.27 0.09 -0.05 -0.04 2.56 2.30 1iybB1 MET 72 HE3 -2.08 -0.01 -0.07 -0.04 2.10 -0.10 1iybB1 GLN 73 H 0.03 0.61 -0.07 -0.55 8.47 8.49 1iybB1 GLN 73 HA 0.42 0.02 0.39 -0.75 4.36 4.43 1iybB1 GLN 73 HB2 0.10 0.10 0.18 -0.04 2.15 2.49 1iybB1 GLN 73 HB3 0.15 -0.01 0.02 -0.04 2.02 2.13 1iybB1 GLN 73 HG2 0.34 0.00 0.08 -0.04 2.40 2.77 1iybB1 GLN 73 HG3 0.22 0.06 0.07 -0.04 2.39 2.69 1iybB1 GLN 73 HE21 0.09 -0.03 -0.02 -0.04 6.97 6.97 1iybB1 GLN 73 HE22 0.18 -0.04 0.01 -0.04 7.69 7.80 1iybB1 GLN 74 H 0.09 0.33 -0.27 -0.55 8.47 8.08 1iybB1 GLN 74 HA 0.09 0.10 0.60 -0.75 4.36 4.40 1iybB1 GLN 74 HB2 0.06 0.04 0.14 -0.04 2.15 2.35 1iybB1 GLN 74 HB3 0.06 -0.03 0.02 -0.04 2.02 2.03 1iybB1 GLN 74 HG2 0.05 0.06 0.03 -0.04 2.40 2.50 1iybB1 GLN 74 HG3 0.04 -0.06 0.00 -0.04 2.39 2.33 1iybB1 GLN 74 HE21 0.04 0.04 -0.05 -0.04 6.97 6.96 1iybB1 GLN 74 HE22 0.06 -0.05 -0.09 -0.04 7.69 7.57 1iybB1 ASN 75 H 0.15 0.44 -0.03 -0.55 8.53 8.54 1iybB1 ASN 75 HA 0.10 0.25 1.07 -0.75 4.76 5.43 1iybB1 ASN 75 HB2 0.12 0.04 0.06 -0.04 2.88 3.06 1iybB1 ASN 75 HB3 0.07 -0.06 0.14 -0.04 2.79 2.90 1iybB1 ASN 75 HD21 0.04 -0.07 -0.02 -0.04 7.03 6.94 1iybB1 ASN 75 HD22 0.05 0.25 0.14 -0.04 7.74 8.15 1iybB1 TRP 76 H 0.39 0.54 -0.05 -0.55 7.97 8.30 1iybB1 TRP 76 HA 0.19 0.13 0.93 -0.75 4.62 5.12 1iybB1 TRP 76 HB2 0.08 -0.10 -0.05 -0.04 3.23 3.11 1iybB1 TRP 76 HB3 0.34 -0.02 0.20 -0.04 3.23 3.71 1iybB1 TRP 76 HD1 0.35 0.11 -0.09 -0.04 7.22 7.54 1iybB1 TRP 76 HE1 -0.59 0.13 -0.08 -0.04 10.20 9.61 1iybB1 TRP 76 HE3 -0.02 0.01 -0.07 -0.04 7.59 7.47 1iybB1 TRP 76 HZ2 0.06 0.03 0.01 -0.04 7.44 7.50 1iybB1 TRP 76 HZ3 -0.14 0.01 0.01 -0.04 7.13 6.97 1iybB1 TRP 76 HH2 -0.38 -0.06 -0.05 -0.04 7.19 6.67 1iybB1 PRO 77 HA 0.31 -0.01 0.56 -0.51 4.44 4.80 1iybB1 PRO 77 HB2 0.08 0.05 0.00 -0.04 2.28 2.37 1iybB1 PRO 77 HB3 0.14 0.14 0.12 -0.04 2.02 2.39 1iybB1 PRO 77 HG2 0.05 -0.04 -0.02 -0.04 2.03 1.98 1iybB1 PRO 77 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 1iybB1 PRO 77 HD2 0.18 0.10 -0.26 -0.04 3.68 3.66 1iybB1 PRO 77 HD3 0.20 0.16 -0.35 -0.04 3.65 3.62 1iybB1 THR 78 H 0.03 0.10 0.23 -0.55 8.28 8.09 1iybB1 THR 78 HA -0.22 0.20 0.89 -0.75 4.39 4.50 1iybB1 THR 78 HB -0.10 -0.02 0.14 -0.04 4.32 4.30 1iybB1 THR 78 HG23 -0.15 -0.02 0.01 -0.04 1.22 1.02 1iybB1 LEU 79 H -0.43 0.12 0.12 -0.55 8.37 7.64 1iybB1 LEU 79 HA 0.01 0.47 0.93 -0.75 4.35 5.01 1iybB1 LEU 79 HB2 -0.55 -0.02 0.00 -0.04 1.64 1.03 1iybB1 LEU 79 HB3 0.14 -0.04 0.08 -0.04 1.64 1.77 1iybB1 LEU 79 HG -0.14 0.02 -0.38 -0.04 1.64 1.09 1iybB1 LEU 79 HD13 -0.21 0.00 -0.07 -0.04 0.93 0.61 1iybB1 LEU 79 HD23 0.14 0.04 -0.06 -0.04 0.89 0.97 1iybB1 ALA 80 H -0.19 -0.07 -0.05 -0.55 8.40 7.54 1iybB1 ALA 80 HA 0.08 0.18 0.59 -0.75 4.34 4.43 1iybB1 ALA 80 HB3 -0.10 -0.00 0.03 -0.04 1.41 1.29 1iybB1 CYS 81 H -0.01 0.17 0.09 -0.55 8.50 8.21 1iybB1 CYS 81 HA -0.03 0.08 0.56 -0.75 4.58 4.44 1iybB1 CYS 81 HB2 -0.02 0.01 -0.03 -0.04 2.97 2.89 1iybB1 CYS 81 HB3 -0.03 -0.01 -0.07 -0.04 2.97 2.82 1iybB1 PRO 82 HA -0.03 0.04 0.31 -0.51 4.44 4.24 1iybB1 PRO 82 HB2 -0.02 0.07 0.02 -0.04 2.28 2.31 1iybB1 PRO 82 HB3 -0.02 0.01 0.07 -0.04 2.02 2.05 1iybB1 PRO 82 HG2 -0.02 0.04 -0.08 -0.04 2.03 1.93 1iybB1 PRO 82 HG3 -0.02 0.01 0.03 -0.04 2.03 2.02 1iybB1 PRO 82 HD2 -0.03 0.08 0.33 -0.04 3.68 4.02 1iybB1 PRO 82 HD3 -0.02 0.07 0.10 -0.04 3.65 3.77 1iybB1 SER 83 H -0.02 0.07 0.07 -0.55 8.46 8.03 1iybB1 SER 83 HA -0.01 0.19 0.25 -0.75 4.49 4.16 1iybB1 SER 83 HB2 -0.01 -0.00 0.10 -0.04 3.95 3.99 1iybB1 SER 83 HB3 -0.01 -0.10 0.08 -0.04 3.93 3.86 1iybB1 GLY 84 H -0.04 0.23 0.18 -0.55 8.43 8.25 1iybB1 GLY 84 HA2 -0.05 0.23 0.97 -0.51 4.01 4.65 1iybB1 GLY 84 HA3 -0.09 -0.05 0.34 -0.51 4.01 3.71 1iybB1 THR 85 H -0.09 0.12 0.22 -0.55 8.28 7.99 1iybB1 THR 85 HA -0.04 0.16 0.65 -0.75 4.39 4.40 1iybB1 THR 85 HB -0.00 0.09 0.13 -0.04 4.32 4.50 1iybB1 THR 85 HG23 -0.01 0.04 0.07 -0.04 1.22 1.28 1iybB1 GLY 86 H -0.30 -0.03 -0.02 -0.55 8.43 7.53 1iybB1 GLY 86 HA2 -0.65 0.06 0.35 -0.51 4.01 3.26 1iybB1 GLY 86 HA3 -1.42 0.40 0.87 -0.51 4.01 3.35 1iybB1 SER 87 H -0.39 0.12 -0.09 -0.55 8.46 7.55 1iybB1 SER 87 HA -0.05 0.11 0.32 -0.75 4.49 4.11 1iybB1 SER 87 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.96 1iybB1 SER 87 HB3 0.14 0.05 0.01 -0.04 3.93 4.08 1iybB1 ALA 88 H -0.18 0.03 -0.15 -0.55 8.40 7.55 1iybB1 ALA 88 HA -0.01 0.11 0.45 -0.75 4.34 4.13 1iybB1 ALA 88 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1iybB1 PHE 89 H -0.18 0.11 -0.27 -0.55 8.34 7.44 1iybB1 PHE 89 HA 0.01 0.09 0.50 -0.75 4.62 4.47 1iybB1 PHE 89 HB2 -0.21 -0.11 0.11 -0.04 3.15 2.90 1iybB1 PHE 89 HB3 -0.58 0.17 0.17 -0.04 3.06 2.78 1iybB1 PHE 89 HD2 0.13 -0.02 -0.02 -0.04 7.28 7.32 1iybB1 PHE 89 HE2 0.37 0.13 0.01 -0.04 7.38 7.85 1iybB1 PHE 89 HZ 0.03 -0.02 0.09 -0.04 7.32 7.38 1iybB1 TRP 90 H -0.55 0.52 0.02 -0.55 7.97 7.41 1iybB1 TRP 90 HA -0.42 0.12 0.42 -0.75 4.62 3.98 1iybB1 TRP 90 HB2 -0.75 -0.04 0.04 -0.04 3.23 2.44 1iybB1 TRP 90 HB3 -0.67 -0.04 0.00 -0.04 3.23 2.48 1iybB1 TRP 90 HD1 -1.64 0.02 -0.06 -0.04 7.22 5.49 1iybB1 TRP 90 HE1 -0.29 0.58 0.12 -0.04 10.20 10.57 1iybB1 TRP 90 HE3 -0.18 -0.09 -0.16 -0.04 7.59 7.11 1iybB1 TRP 90 HZ2 0.03 0.22 -0.25 -0.04 7.44 7.40 1iybB1 TRP 90 HZ3 -0.05 -0.06 -0.12 -0.04 7.13 6.86 1iybB1 TRP 90 HH2 -0.02 0.06 -0.04 -0.04 7.19 7.15 1iybB1 SER 91 H -0.26 0.54 -0.23 -0.55 8.46 7.97 1iybB1 SER 91 HA -0.13 -0.06 0.45 -0.75 4.49 4.00 1iybB1 SER 91 HB2 -0.07 0.02 0.13 -0.04 3.95 3.99 1iybB1 SER 91 HB3 0.03 0.10 0.17 -0.04 3.93 4.19 1iybB1 HIS 92 H 0.20 0.46 -0.22 -0.55 8.41 8.31 1iybB1 HIS 92 HA 0.10 -0.01 0.46 -0.75 4.63 4.42 1iybB1 HIS 92 HB2 0.13 0.02 0.16 -0.04 3.26 3.54 1iybB1 HIS 92 HB3 0.25 0.16 0.23 -0.04 3.20 3.81 1iybB1 HIS 92 HD2 0.40 0.06 -0.10 -0.04 6.97 7.29 1iybB1 HIS 92 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1iybB1 GLU 93 H 0.24 0.56 -0.10 -0.55 8.60 8.76 1iybB1 GLU 93 HA 0.18 0.03 0.48 -0.75 4.29 4.22 1iybB1 GLU 93 HB2 0.33 0.06 0.18 -0.04 2.09 2.62 1iybB1 GLU 93 HB3 0.56 -0.09 0.09 -0.04 1.99 2.51 1iybB1 GLU 93 HG2 0.24 0.10 0.10 -0.04 2.34 2.75 1iybB1 GLU 93 HG3 0.56 0.25 0.13 -0.04 2.34 3.24 1iybB1 TRP 94 H 0.34 0.51 -0.18 -0.55 7.97 8.09 1iybB1 TRP 94 HA -0.27 -0.05 0.55 -0.75 4.62 4.10 1iybB1 TRP 94 HB2 0.32 -0.00 0.11 -0.04 3.23 3.62 1iybB1 TRP 94 HB3 0.21 0.09 0.22 -0.04 3.23 3.70 1iybB1 TRP 94 HD1 0.14 -0.05 -0.10 -0.04 7.22 7.18 1iybB1 TRP 94 HE1 0.06 0.38 -0.07 -0.04 10.20 10.52 1iybB1 TRP 94 HE3 -0.53 0.03 -0.00 -0.04 7.59 7.05 1iybB1 TRP 94 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.43 1iybB1 TRP 94 HZ3 -0.09 0.11 -0.26 -0.04 7.13 6.85 1iybB1 TRP 94 HH2 0.06 0.15 -0.12 -0.04 7.19 7.25 1iybB1 GLU 95 H 0.13 0.66 0.05 -0.55 8.60 8.90 1iybB1 GLU 95 HA -0.25 0.06 0.38 -0.75 4.29 3.72 1iybB1 GLU 95 HB2 0.00 0.07 0.19 -0.04 2.09 2.31 1iybB1 GLU 95 HB3 -0.03 -0.04 0.00 -0.04 1.99 1.89 1iybB1 GLU 95 HG2 0.19 0.03 0.07 -0.04 2.34 2.58 1iybB1 GLU 95 HG3 0.26 0.11 0.15 -0.04 2.34 2.81 1iybB1 LYS 96 H -0.31 0.64 -0.09 -0.55 8.42 8.11 1iybB1 LYS 96 HA -0.31 -0.05 0.68 -0.75 4.32 3.88 1iybB1 LYS 96 HB2 -0.47 -0.03 0.11 -0.04 1.87 1.44 1iybB1 LYS 96 HB3 -0.67 0.11 0.15 -0.04 1.79 1.34 1iybB1 LYS 96 HG2 -1.22 0.07 -0.21 -0.04 1.46 0.06 1iybB1 LYS 96 HG3 -0.40 -0.09 0.07 -0.04 1.46 1.01 1iybB1 LYS 96 HD2 -0.14 -0.03 -0.01 -0.04 1.69 1.47 1iybB1 LYS 96 HD3 -0.42 0.02 -0.05 -0.04 1.68 1.19 1iybB1 LYS 96 HE2 -0.47 0.05 -0.06 -0.04 2.99 2.46 1iybB1 LYS 96 HE3 -0.14 -0.02 -0.03 -0.04 2.99 2.75 1iybB1 HIS 97 H -0.25 0.46 0.04 -0.55 8.41 8.11 1iybB1 HIS 97 HA -0.22 0.23 1.05 -0.75 4.63 4.93 1iybB1 HIS 97 HB2 0.07 0.09 0.24 -0.04 3.26 3.62 1iybB1 HIS 97 HB3 0.11 0.09 0.15 -0.04 3.20 3.51 1iybB1 HIS 97 HD2 -0.29 0.14 0.05 -0.04 6.97 6.82 1iybB1 HIS 97 HE1 -1.17 -0.02 -0.09 -0.04 7.75 6.43 1iybB1 GLY 98 H -0.43 0.45 0.36 -0.55 8.43 8.27 1iybB1 GLY 98 HA2 -0.87 0.06 0.39 -0.51 4.01 3.08 1iybB1 GLY 98 HA3 -1.35 -0.03 0.40 -0.51 4.01 2.51 1iybB1 THR 99 H -1.16 0.65 -0.10 -0.55 8.28 7.11 1iybB1 THR 99 HA -0.83 0.02 0.34 -0.75 4.39 3.17 1iybB1 THR 99 HB -0.27 -0.07 -0.05 -0.04 4.32 3.89 1iybB1 THR 99 HG23 -0.64 0.08 0.04 -0.04 1.22 0.66 1iybB1 CYS 100 H -0.36 0.41 -0.57 -0.55 8.50 7.42 1iybB1 CYS 100 HA -0.13 0.04 0.44 -0.75 4.58 4.18 1iybB1 CYS 100 HB2 -0.23 0.30 0.06 -0.04 2.97 3.06 1iybB1 CYS 100 HB3 -0.20 -0.05 0.05 -0.04 2.97 2.73 1iybB1 ALA 101 H -0.18 0.62 -0.37 -0.55 8.40 7.92 1iybB1 ALA 101 HA 0.19 0.12 0.82 -0.75 4.34 4.72 1iybB1 ALA 101 HB3 0.26 0.02 0.05 -0.04 1.41 1.69 1iybB1 GLU 102 H -0.02 0.39 -0.21 -0.55 8.60 8.22 1iybB1 GLU 102 HA 0.32 0.35 0.42 -0.75 4.29 4.62 1iybB1 GLU 102 HB2 0.26 -0.10 0.11 -0.04 2.09 2.32 1iybB1 GLU 102 HB3 0.03 0.02 0.18 -0.04 1.99 2.17 1iybB1 GLU 102 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 1iybB1 GLU 102 HG3 0.10 -0.05 -0.26 -0.04 2.34 2.09 1iybB1 ASN 103 H 0.13 0.10 -0.52 -0.55 8.53 7.68 1iybB1 ASN 103 HA 0.09 0.16 0.66 -0.75 4.76 4.92 1iybB1 ASN 103 HB2 0.08 -0.02 -0.01 -0.04 2.88 2.89 1iybB1 ASN 103 HB3 0.05 0.01 0.13 -0.04 2.79 2.94 1iybB1 ASN 103 HD21 0.04 0.02 -0.04 -0.04 7.03 7.00 1iybB1 ASN 103 HD22 0.06 -0.00 -0.03 -0.04 7.74 7.72 1iybB1 VAL 104 H 0.15 0.46 -0.30 -0.55 8.24 8.00 1iybB1 VAL 104 HA -0.08 0.15 0.86 -0.75 4.13 4.30 1iybB1 VAL 104 HB 0.16 0.09 0.15 -0.04 2.12 2.48 1iybB1 VAL 104 HG13 -0.57 0.00 -0.07 -0.04 0.97 0.29 1iybB1 VAL 104 HG23 0.19 -0.03 -0.06 -0.04 0.95 1.00 1iybB1 PHE 105 H 0.28 0.62 0.21 -0.55 8.34 8.90 1iybB1 PHE 105 HA 0.17 0.13 0.85 -0.75 4.62 5.02 1iybB1 PHE 105 HB2 0.34 0.01 -0.05 -0.04 3.15 3.41 1iybB1 PHE 105 HB3 0.24 -0.16 -0.19 -0.04 3.06 2.90 1iybB1 PHE 105 HD2 0.18 -0.06 -0.07 -0.04 7.28 7.29 1iybB1 PHE 105 HE2 -0.14 -0.02 -0.11 -0.04 7.38 7.07 1iybB1 PHE 105 HZ -0.07 0.08 -0.03 -0.04 7.32 7.26 1iybB1 ASP 106 H 0.30 0.05 0.11 -0.55 8.40 8.32 1iybB1 ASP 106 HA 0.33 0.28 0.67 -0.75 4.63 5.15 1iybB1 ASP 106 HB2 0.08 -0.04 0.20 -0.04 2.71 2.91 1iybB1 ASP 106 HB3 0.14 0.15 0.10 -0.04 2.70 3.06 1iybB1 GLN 107 H -0.24 0.20 0.13 -0.55 8.47 8.01 1iybB1 GLN 107 HA -0.64 0.11 0.33 -0.75 4.36 3.41 1iybB1 GLN 107 HB2 -0.37 -0.03 0.15 -0.04 2.15 1.87 1iybB1 GLN 107 HB3 -0.38 0.00 -0.04 -0.04 2.02 1.56 1iybB1 GLN 107 HG2 -3.02 0.02 0.00 -0.04 2.40 -0.63 1iybB1 GLN 107 HG3 -1.36 0.04 0.06 -0.04 2.39 1.08 1iybB1 GLN 107 HE21 -0.23 0.38 -0.06 -0.04 6.97 7.02 1iybB1 GLN 107 HE22 -0.29 0.02 -0.11 -0.04 7.69 7.27 1iybB1 HIS 108 H 0.07 0.10 -0.09 -0.55 8.41 7.95 1iybB1 HIS 108 HA 0.02 0.07 0.39 -0.75 4.63 4.36 1iybB1 HIS 108 HB2 -0.05 0.22 0.22 -0.04 3.26 3.62 1iybB1 HIS 108 HB3 0.01 -0.08 0.09 -0.04 3.20 3.18 1iybB1 HIS 108 HD2 -0.07 0.17 0.17 -0.04 6.97 7.19 1iybB1 HIS 108 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.68 1iybB1 GLY 109 H 0.21 0.02 -0.28 -0.55 8.43 7.84 1iybB1 GLY 109 HA2 0.07 0.07 0.37 -0.51 4.01 4.01 1iybB1 GLY 109 HA3 0.24 0.04 0.28 -0.51 4.01 4.06 1iybB1 TYR 110 H 0.28 0.58 -0.26 -0.55 8.29 8.34 1iybB1 TYR 110 HA -0.30 0.08 0.38 -0.75 4.56 3.96 1iybB1 TYR 110 HB2 0.43 0.10 -0.07 -0.04 3.06 3.48 1iybB1 TYR 110 HB3 0.16 0.04 0.10 -0.04 2.98 3.24 1iybB1 TYR 110 HD2 -0.39 0.02 -0.08 -0.04 7.15 6.66 1iybB1 TYR 110 HE2 -0.02 0.09 -0.07 -0.04 6.85 6.82 1iybB1 PHE 111 H 0.25 0.53 -0.03 -0.55 8.34 8.53 1iybB1 PHE 111 HA 0.05 0.04 0.43 -0.75 4.62 4.39 1iybB1 PHE 111 HB2 -0.16 0.07 0.11 -0.04 3.15 3.13 1iybB1 PHE 111 HB3 -0.19 -0.02 -0.01 -0.04 3.06 2.79 1iybB1 PHE 111 HD2 -0.42 0.19 0.01 -0.04 7.28 7.01 1iybB1 PHE 111 HE2 -0.50 -0.03 -0.01 -0.04 7.38 6.81 1iybB1 PHE 111 HZ 0.06 0.18 -0.00 -0.04 7.32 7.51 1iybB1 LYS 112 H -0.12 0.55 -0.19 -0.55 8.42 8.11 1iybB1 LYS 112 HA -0.13 -0.01 0.39 -0.75 4.32 3.81 1iybB1 LYS 112 HB2 -0.34 0.00 0.09 -0.04 1.87 1.58 1iybB1 LYS 112 HB3 -0.16 0.08 0.11 -0.04 1.79 1.78 1iybB1 LYS 112 HG2 -0.11 0.02 -0.19 -0.04 1.46 1.15 1iybB1 LYS 112 HG3 -0.10 -0.04 0.02 -0.04 1.46 1.30 1iybB1 LYS 112 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.60 1iybB1 LYS 112 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1iybB1 LYS 112 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1iybB1 LYS 112 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.95 1iybB1 LYS 113 H -0.35 0.59 -0.20 -0.55 8.42 7.90 1iybB1 LYS 113 HA -0.32 0.02 0.41 -0.75 4.32 3.67 1iybB1 LYS 113 HB2 -0.85 0.06 0.12 -0.04 1.87 1.16 1iybB1 LYS 113 HB3 -0.76 0.08 0.16 -0.04 1.79 1.23 1iybB1 LYS 113 HG2 -0.70 0.00 -0.04 -0.04 1.46 0.68 1iybB1 LYS 113 HG3 -0.54 -0.06 -0.23 -0.04 1.46 0.58 1iybB1 LYS 113 HD2 -0.27 0.10 0.01 -0.04 1.69 1.49 1iybB1 LYS 113 HD3 -0.31 -0.12 0.10 -0.04 1.68 1.30 1iybB1 LYS 113 HE2 -0.23 -0.07 0.01 -0.04 2.99 2.66 1iybB1 LYS 113 HE3 0.03 0.05 -0.00 -0.04 2.99 3.02 1iybB1 ALA 114 H -0.38 0.47 -0.16 -0.55 8.40 7.78 1iybB1 ALA 114 HA -0.54 0.02 0.37 -0.75 4.34 3.44 1iybB1 ALA 114 HB3 -0.26 0.02 0.03 -0.04 1.41 1.16 1iybB1 LEU 115 H -0.09 0.54 -0.16 -0.55 8.37 8.11 1iybB1 LEU 115 HA -0.03 0.03 0.38 -0.75 4.35 3.97 1iybB1 LEU 115 HB2 -0.05 0.14 0.18 -0.04 1.64 1.87 1iybB1 LEU 115 HB3 -0.05 -0.02 -0.07 -0.04 1.64 1.46 1iybB1 LEU 115 HG 0.01 -0.05 -0.07 -0.04 1.64 1.49 1iybB1 LEU 115 HD13 0.18 0.00 -0.15 -0.04 0.93 0.93 1iybB1 LEU 115 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1iybB1 ASP 116 H -0.19 0.63 -0.16 -0.55 8.40 8.13 1iybB1 ASP 116 HA -0.11 -0.01 0.43 -0.75 4.63 4.18 1iybB1 ASP 116 HB2 -0.21 0.13 0.17 -0.04 2.71 2.77 1iybB1 ASP 116 HB3 -0.14 -0.04 -0.01 -0.04 2.70 2.47 1iybB1 LEU 117 H -0.44 0.59 -0.15 -0.55 8.37 7.83 1iybB1 LEU 117 HA -0.35 0.02 0.41 -0.75 4.35 3.68 1iybB1 LEU 117 HB2 -1.42 0.11 0.14 -0.04 1.64 0.43 1iybB1 LEU 117 HB3 -1.41 -0.05 -0.04 -0.04 1.64 0.09 1iybB1 LEU 117 HG -0.47 0.10 0.01 -0.04 1.64 1.24 1iybB1 LEU 117 HD13 -0.62 -0.03 -0.13 -0.04 0.93 0.12 1iybB1 LEU 117 HD23 -0.30 -0.01 -0.08 -0.04 0.89 0.46 1iybB1 LYS 118 H -0.28 0.47 -0.23 -0.55 8.42 7.82 1iybB1 LYS 118 HA 0.14 0.06 0.40 -0.75 4.32 4.16 1iybB1 LYS 118 HB2 0.20 -0.02 0.07 -0.04 1.87 2.08 1iybB1 LYS 118 HB3 0.01 0.11 0.10 -0.04 1.79 1.96 1iybB1 LYS 118 HG2 0.04 -0.02 -0.19 -0.04 1.46 1.24 1iybB1 LYS 118 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 1iybB1 LYS 118 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1iybB1 LYS 118 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 1iybB1 LYS 118 HE2 0.06 0.15 0.16 -0.04 2.99 3.32 1iybB1 LYS 118 HE3 0.06 -0.08 0.02 -0.04 2.99 2.95 1iybB1 ASN 119 H -0.09 0.37 -0.30 -0.55 8.53 7.97 1iybB1 ASN 119 HA -0.02 -0.01 0.37 -0.75 4.76 4.34 1iybB1 ASN 119 HB2 -0.07 0.17 0.15 -0.04 2.88 3.09 1iybB1 ASN 119 HB3 -0.03 -0.07 -0.00 -0.04 2.79 2.64 1iybB1 ASN 119 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.88 1iybB1 ASN 119 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1iybB1 GLN 120 H -0.10 0.38 -0.29 -0.55 8.47 7.92 1iybB1 GLN 120 HA -0.04 0.01 0.46 -0.75 4.36 4.03 1iybB1 GLN 120 HB2 -0.08 -0.05 0.08 -0.04 2.15 2.06 1iybB1 GLN 120 HB3 -0.12 0.11 0.14 -0.04 2.02 2.11 1iybB1 GLN 120 HG2 -0.04 0.01 -0.24 -0.04 2.40 2.09 1iybB1 GLN 120 HG3 -0.04 -0.05 0.06 -0.04 2.39 2.32 1iybB1 GLN 120 HE21 -0.04 -0.06 -0.01 -0.04 6.97 6.82 1iybB1 GLN 120 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1iybB1 ILE 121 H -0.04 0.45 -0.26 -0.55 8.25 7.85 1iybB1 ILE 121 HA -0.02 0.15 0.94 -0.75 4.18 4.49 1iybB1 ILE 121 HB 0.05 0.03 0.12 -0.04 1.89 2.05 1iybB1 ILE 121 HG12 -0.01 0.06 -0.16 -0.04 1.49 1.33 1iybB1 ILE 121 HG13 -0.04 -0.02 -0.30 -0.04 1.21 0.80 1iybB1 ILE 121 HG23 -0.03 -0.04 -0.15 -0.04 0.93 0.66 1iybB1 ILE 121 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1iybB1 ASN 122 H -0.01 0.25 -0.04 -0.55 8.53 8.18 1iybB1 ASN 122 HA 0.01 0.19 0.70 -0.75 4.76 4.91 1iybB1 ASN 122 HB2 0.01 0.19 0.06 -0.04 2.88 3.10 1iybB1 ASN 122 HB3 0.01 -0.05 0.21 -0.04 2.79 2.92 1iybB1 ASN 122 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 1iybB1 ASN 122 HD22 0.03 0.11 0.02 -0.04 7.74 7.86 1iybB1 LEU 123 H -0.10 0.40 0.10 -0.55 8.37 8.22 1iybB1 LEU 123 HA -0.16 0.09 0.31 -0.75 4.35 3.84 1iybB1 LEU 123 HB2 -0.72 -0.04 0.10 -0.04 1.64 0.94 1iybB1 LEU 123 HB3 -0.81 0.01 -0.05 -0.04 1.64 0.75 1iybB1 LEU 123 HG -0.26 0.16 -0.01 -0.04 1.64 1.49 1iybB1 LEU 123 HD13 -0.68 0.01 -0.04 -0.04 0.93 0.17 1iybB1 LEU 123 HD23 -0.24 0.00 -0.08 -0.04 0.89 0.53 1iybB1 LEU 124 H 0.18 0.13 -0.05 -0.55 8.37 8.08 1iybB1 LEU 124 HA 0.26 0.10 0.44 -0.75 4.35 4.40 1iybB1 LEU 124 HB2 0.47 -0.05 0.16 -0.04 1.64 2.17 1iybB1 LEU 124 HB3 0.22 -0.01 0.11 -0.04 1.64 1.92 1iybB1 LEU 124 HG 0.12 -0.01 -0.16 -0.04 1.64 1.55 1iybB1 LEU 124 HD13 0.05 -0.00 0.06 -0.04 0.93 1.01 1iybB1 LEU 124 HD23 0.23 0.02 0.10 -0.04 0.89 1.20 1iybB1 GLU 125 H 0.06 0.11 -0.23 -0.55 8.60 8.00 1iybB1 GLU 125 HA 0.04 0.05 0.41 -0.75 4.29 4.04 1iybB1 GLU 125 HB2 0.02 0.10 0.11 -0.04 2.09 2.28 1iybB1 GLU 125 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 1iybB1 GLU 125 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1iybB1 GLU 125 HG3 0.06 -0.06 0.03 -0.04 2.34 2.32 1iybB1 ILE 126 H -0.02 0.45 -0.17 -0.55 8.25 7.96 1iybB1 ILE 126 HA -0.03 0.05 0.40 -0.75 4.18 3.84 1iybB1 ILE 126 HB -0.08 0.04 0.10 -0.04 1.89 1.92 1iybB1 ILE 126 HG12 -0.03 0.00 0.00 -0.04 1.49 1.42 1iybB1 ILE 126 HG13 -0.03 0.12 0.05 -0.04 1.21 1.30 1iybB1 ILE 126 HG23 -0.06 -0.02 -0.24 -0.04 0.93 0.57 1iybB1 ILE 126 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.61 1iybB1 LEU 127 H -0.05 0.58 -0.10 -0.55 8.37 8.25 1iybB1 LEU 127 HA -0.11 0.02 0.43 -0.75 4.35 3.93 1iybB1 LEU 127 HB2 -0.00 0.06 0.17 -0.04 1.64 1.83 1iybB1 LEU 127 HB3 -0.13 0.02 0.00 -0.04 1.64 1.49 1iybB1 LEU 127 HG -0.15 0.09 0.04 -0.04 1.64 1.59 1iybB1 LEU 127 HD13 -0.24 -0.03 -0.12 -0.04 0.93 0.50 1iybB1 LEU 127 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.62 1iybB1 GLN 128 H -0.04 0.66 0.01 -0.55 8.47 8.55 1iybB1 GLN 128 HA -0.46 0.02 0.33 -0.75 4.36 3.50 1iybB1 GLN 128 HB2 0.02 0.06 0.11 -0.04 2.15 2.29 1iybB1 GLN 128 HB3 0.08 -0.08 0.02 -0.04 2.02 1.99 1iybB1 GLN 128 HG2 -0.10 0.01 0.03 -0.04 2.40 2.31 1iybB1 GLN 128 HG3 0.01 0.13 0.14 -0.04 2.39 2.62 1iybB1 GLN 128 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.97 1iybB1 GLN 128 HE22 0.08 0.02 -0.08 -0.04 7.69 7.67 1iybB1 GLY 129 H -0.04 0.46 -0.43 -0.55 8.43 7.87 1iybB1 GLY 129 HA2 0.00 -0.02 0.44 -0.51 4.01 3.93 1iybB1 GLY 129 HA3 -0.02 0.08 0.31 -0.51 4.01 3.88 1iybB1 ALA 130 H -0.08 0.36 -0.44 -0.55 8.40 7.69 1iybB1 ALA 130 HA -0.03 0.11 0.70 -0.75 4.34 4.37 1iybB1 ALA 130 HB3 -0.06 -0.00 0.13 -0.04 1.41 1.44 1iybB1 GLY 131 H -0.10 0.43 -0.58 -0.55 8.43 7.63 1iybB1 GLY 131 HA2 0.03 0.03 0.24 -0.51 4.01 3.80 1iybB1 GLY 131 HA3 0.05 0.01 0.39 -0.51 4.01 3.95 1iybB1 ILE 132 H -0.36 0.59 -0.17 -0.55 8.25 7.76 1iybB1 ILE 132 HA -0.59 0.08 0.76 -0.75 4.18 3.68 1iybB1 ILE 132 HB -0.27 0.02 0.01 -0.04 1.89 1.62 1iybB1 ILE 132 HG12 -0.12 -0.06 -0.15 -0.04 1.49 1.11 1iybB1 ILE 132 HG13 -0.12 0.16 -0.42 -0.04 1.21 0.79 1iybB1 ILE 132 HG23 -0.60 -0.03 -0.20 -0.04 0.93 0.07 1iybB1 ILE 132 HD13 -0.11 -0.03 -0.18 -0.04 0.88 0.51 1iybB1 HIS 133 H -0.20 0.18 0.05 -0.55 8.41 7.89 1iybB1 HIS 133 HA -0.16 0.27 0.93 -0.75 4.63 4.91 1iybB1 HIS 133 HB2 -0.00 -0.07 -0.07 -0.04 3.26 3.07 1iybB1 HIS 133 HB3 -0.09 0.06 -0.03 -0.04 3.20 3.09 1iybB1 HIS 133 HD2 0.10 0.04 -0.16 -0.04 6.97 6.91 1iybB1 HIS 133 HE1 0.01 0.09 -0.02 -0.04 7.75 7.78 1iybB1 PRO 134 HA -1.08 0.23 0.43 -0.51 4.44 3.51 1iybB1 PRO 134 HB2 -0.25 0.08 0.12 -0.04 2.28 2.19 1iybB1 PRO 134 HB3 -2.30 -0.01 0.00 -0.04 2.02 -0.33 1iybB1 PRO 134 HG2 -0.14 0.01 0.07 -0.04 2.03 1.92 1iybB1 PRO 134 HG3 -0.26 0.06 0.06 -0.04 2.03 1.85 1iybB1 PRO 134 HD2 -0.14 0.08 0.14 -0.04 3.68 3.72 1iybB1 PRO 134 HD3 -0.60 0.15 0.12 -0.04 3.65 3.28 1iybB1 ASP 135 H 0.01 0.46 -0.06 -0.55 8.40 8.25 1iybB1 ASP 135 HA 0.01 0.21 0.84 -0.75 4.63 4.94 1iybB1 ASP 135 HB2 0.04 0.00 0.13 -0.04 2.71 2.84 1iybB1 ASP 135 HB3 0.03 0.01 -0.11 -0.04 2.70 2.59 1iybB1 GLY 136 H 0.04 0.65 0.02 -0.55 8.43 8.60 1iybB1 GLY 136 HA2 0.05 -0.07 0.20 -0.51 4.01 3.68 1iybB1 GLY 136 HA3 0.06 0.12 0.58 -0.51 4.01 4.26 1iybB1 GLY 137 H 0.14 0.00 -0.32 -0.55 8.43 7.71 1iybB1 GLY 137 HA2 0.10 0.11 0.53 -0.51 4.01 4.24 1iybB1 GLY 137 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 1iybB1 PHE 138 H 0.11 0.12 0.14 -0.55 8.34 8.17 1iybB1 PHE 138 HA 0.02 0.27 0.76 -0.75 4.62 4.92 1iybB1 PHE 138 HB2 -0.09 -0.03 0.04 -0.04 3.15 3.03 1iybB1 PHE 138 HB3 -0.04 -0.03 -0.16 -0.04 3.06 2.78 1iybB1 PHE 138 HD2 -0.00 -0.03 -0.29 -0.04 7.28 6.92 1iybB1 PHE 138 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 1iybB1 PHE 138 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.22 1iybB1 TYR 139 H 0.18 0.70 0.30 -0.55 8.29 8.93 1iybB1 TYR 139 HA 0.07 0.14 0.80 -0.75 4.56 4.81 1iybB1 TYR 139 HB2 -0.01 0.02 -0.06 -0.04 3.06 2.96 1iybB1 TYR 139 HB3 0.00 -0.00 0.02 -0.04 2.98 2.96 1iybB1 TYR 139 HD2 0.04 0.03 -0.09 -0.04 7.15 7.09 1iybB1 TYR 139 HE2 0.10 0.09 0.05 -0.04 6.85 7.05 1iybB1 SER 140 H 0.13 0.16 0.16 -0.55 8.46 8.36 1iybB1 SER 140 HA 0.07 0.30 0.76 -0.75 4.49 4.86 1iybB1 SER 140 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 1iybB1 SER 140 HB3 0.04 0.08 0.15 -0.04 3.93 4.16 1iybB1 LEU 141 H 0.03 0.72 0.31 -0.55 8.37 8.89 1iybB1 LEU 141 HA -0.01 0.08 0.35 -0.75 4.35 4.01 1iybB1 LEU 141 HB2 0.01 0.18 0.04 -0.04 1.64 1.83 1iybB1 LEU 141 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.68 1iybB1 LEU 141 HG -0.05 -0.04 -0.21 -0.04 1.64 1.30 1iybB1 LEU 141 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 1iybB1 LEU 141 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 1iybB1 ASN 142 H -0.00 0.13 -0.11 -0.55 8.53 8.00 1iybB1 ASN 142 HA -0.04 0.10 0.40 -0.75 4.76 4.47 1iybB1 ASN 142 HB2 -0.02 0.02 0.10 -0.04 2.88 2.95 1iybB1 ASN 142 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 1iybB1 ASN 142 HD21 -0.03 0.04 0.00 -0.04 7.03 7.00 1iybB1 ASN 142 HD22 -0.03 -0.00 0.02 -0.04 7.74 7.69 1iybB1 SER 143 H 0.01 0.11 -0.27 -0.55 8.46 7.76 1iybB1 SER 143 HA -0.01 0.06 0.41 -0.75 4.49 4.19 1iybB1 SER 143 HB2 0.01 0.09 0.07 -0.04 3.95 4.08 1iybB1 SER 143 HB3 0.03 -0.08 0.11 -0.04 3.93 3.95 1iybB1 ILE 144 H -0.03 0.36 -0.29 -0.55 8.25 7.74 1iybB1 ILE 144 HA -0.11 0.07 0.41 -0.75 4.18 3.80 1iybB1 ILE 144 HB -0.08 0.13 0.10 -0.04 1.89 1.99 1iybB1 ILE 144 HG12 -0.21 -0.00 -0.09 -0.04 1.49 1.15 1iybB1 ILE 144 HG13 -0.05 0.07 -0.08 -0.04 1.21 1.11 1iybB1 ILE 144 HG23 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1iybB1 ILE 144 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.51 1iybB1 LYS 145 H -0.06 0.46 -0.09 -0.55 8.42 8.18 1iybB1 LYS 145 HA -0.07 0.06 0.45 -0.75 4.32 4.01 1iybB1 LYS 145 HB2 -0.06 0.03 0.16 -0.04 1.87 1.96 1iybB1 LYS 145 HB3 -0.07 -0.02 0.04 -0.04 1.79 1.70 1iybB1 LYS 145 HG2 -0.09 0.03 -0.02 -0.04 1.46 1.35 1iybB1 LYS 145 HG3 -0.07 0.13 0.05 -0.04 1.46 1.52 1iybB1 LYS 145 HD2 -0.10 -0.07 -0.06 -0.04 1.69 1.42 1iybB1 LYS 145 HD3 -0.16 0.03 0.01 -0.04 1.68 1.52 1iybB1 LYS 145 HE2 -0.13 0.03 -0.01 -0.04 2.99 2.84 1iybB1 LYS 145 HE3 -0.09 -0.04 -0.04 -0.04 2.99 2.78 1iybB1 ASN 146 H -0.04 0.61 -0.09 -0.55 8.53 8.46 1iybB1 ASN 146 HA -0.03 0.00 0.38 -0.75 4.76 4.35 1iybB1 ASN 146 HB2 -0.03 0.06 0.13 -0.04 2.88 3.00 1iybB1 ASN 146 HB3 -0.03 -0.02 -0.02 -0.04 2.79 2.69 1iybB1 ASN 146 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.84 1iybB1 ASN 146 HD22 -0.02 -0.03 -0.09 -0.04 7.74 7.56 1iybB1 ALA 147 H -0.05 0.50 -0.26 -0.55 8.40 8.04 1iybB1 ALA 147 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1iybB1 ALA 147 HB3 -0.07 0.05 0.08 -0.04 1.41 1.43 1iybB1 ILE 148 H -0.07 0.43 -0.18 -0.55 8.25 7.89 1iybB1 ILE 148 HA -0.06 0.02 0.42 -0.75 4.18 3.80 1iybB1 ILE 148 HB -0.05 0.10 0.16 -0.04 1.89 2.06 1iybB1 ILE 148 HG12 -0.13 -0.07 -0.02 -0.04 1.49 1.24 1iybB1 ILE 148 HG13 -0.11 0.08 0.04 -0.04 1.21 1.18 1iybB1 ILE 148 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1iybB1 ILE 148 HD13 -0.16 -0.02 -0.06 -0.04 0.88 0.60 1iybB1 ARG 149 H -0.03 0.58 -0.11 -0.55 8.46 8.35 1iybB1 ARG 149 HA 0.00 0.20 0.27 -0.75 4.34 4.06 1iybB1 ARG 149 HB2 -0.00 0.01 -0.05 -0.04 1.90 1.82 1iybB1 ARG 149 HB3 -0.03 0.05 0.04 -0.04 1.80 1.82 1iybB1 ARG 149 HG2 -0.04 0.03 -0.37 -0.04 1.67 1.25 1iybB1 ARG 149 HG3 -0.01 -0.13 -0.47 -0.04 1.67 1.02 1iybB1 ARG 149 HD2 -0.01 -0.01 -0.11 -0.04 3.22 3.05 1iybB1 ARG 149 HD3 0.00 -0.05 -0.10 -0.04 3.22 3.03 1iybB1 SER 150 H -0.03 0.63 -0.22 -0.55 8.46 8.29 1iybB1 SER 150 HA -0.04 -0.01 0.36 -0.75 4.49 4.05 1iybB1 SER 150 HB2 -0.03 0.14 0.12 -0.04 3.95 4.14 1iybB1 SER 150 HB3 -0.03 -0.06 0.02 -0.04 3.93 3.81 1iybB1 ALA 151 H -0.03 0.29 -0.39 -0.55 8.40 7.72 1iybB1 ALA 151 HA -0.03 0.07 0.59 -0.75 4.34 4.22 1iybB1 ALA 151 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 1iybB1 ILE 152 H -0.01 0.56 0.09 -0.55 8.25 8.34 1iybB1 ILE 152 HA 0.00 0.22 0.94 -0.75 4.18 4.60 1iybB1 ILE 152 HB 0.07 -0.05 0.10 -0.04 1.89 1.97 1iybB1 ILE 152 HG12 0.03 0.34 0.07 -0.04 1.49 1.89 1iybB1 ILE 152 HG13 0.13 -0.29 -0.21 -0.04 1.21 0.80 1iybB1 ILE 152 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 1iybB1 ILE 152 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.82 1iybB1 GLY 153 H -0.06 0.53 -0.07 -0.55 8.43 8.29 1iybB1 GLY 153 HA2 -0.21 0.03 0.29 -0.51 4.01 3.61 1iybB1 GLY 153 HA3 -0.35 0.11 0.66 -0.51 4.01 3.91 1iybB1 TYR 154 H 0.06 0.19 -0.17 -0.55 8.29 7.83 1iybB1 TYR 154 HA 0.02 0.12 0.78 -0.75 4.56 4.73 1iybB1 TYR 154 HB2 0.02 0.01 -0.14 -0.04 3.06 2.91 1iybB1 TYR 154 HB3 0.04 -0.07 0.01 -0.04 2.98 2.92 1iybB1 TYR 154 HD2 0.00 -0.01 -0.19 -0.04 7.15 6.91 1iybB1 TYR 154 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 1iybB1 ALA 155 H 0.20 0.08 0.13 -0.55 8.40 8.26 1iybB1 ALA 155 HA 0.06 0.13 0.55 -0.75 4.34 4.33 1iybB1 ALA 155 HB3 0.08 -0.00 0.09 -0.04 1.41 1.54 1iybB1 PRO 156 HA 0.18 0.18 0.82 -0.51 4.44 5.11 1iybB1 PRO 156 HB2 0.01 0.07 0.05 -0.04 2.28 2.37 1iybB1 PRO 156 HB3 0.02 0.01 0.03 -0.04 2.02 2.05 1iybB1 PRO 156 HG2 -0.03 -0.04 -0.08 -0.04 2.03 1.83 1iybB1 PRO 156 HG3 -0.05 0.01 0.03 -0.04 2.03 1.99 1iybB1 PRO 156 HD2 -0.01 0.01 0.28 -0.04 3.68 3.92 1iybB1 PRO 156 HD3 0.02 0.21 0.20 -0.04 3.65 4.03 1iybB1 GLY 157 H 0.17 0.69 0.41 -0.55 8.43 9.16 1iybB1 GLY 157 HA2 0.08 0.13 0.82 -0.51 4.01 4.53 1iybB1 GLY 157 HA3 0.06 -0.00 0.37 -0.51 4.01 3.93 1iybB1 ILE 158 H -0.09 0.23 0.14 -0.55 8.25 7.98 1iybB1 ILE 158 HA 0.01 0.28 1.09 -0.75 4.18 4.80 1iybB1 ILE 158 HB -0.06 -0.06 0.08 -0.04 1.89 1.81 1iybB1 ILE 158 HG12 -0.06 0.02 -0.48 -0.04 1.49 0.92 1iybB1 ILE 158 HG13 -0.07 -0.03 -0.12 -0.04 1.21 0.94 1iybB1 ILE 158 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.69 1iybB1 ILE 158 HD13 -0.07 0.03 -0.10 -0.04 0.88 0.70 1iybB1 GLU 159 H 0.08 0.73 0.33 -0.55 8.60 9.19 1iybB1 GLU 159 HA 0.04 0.21 1.06 -0.75 4.29 4.84 1iybB1 GLU 159 HB2 0.05 -0.03 -0.13 -0.04 2.09 1.94 1iybB1 GLU 159 HB3 0.23 -0.12 0.08 -0.04 1.99 2.14 1iybB1 GLU 159 HG2 0.27 0.08 -0.18 -0.04 2.34 2.46 1iybB1 GLU 159 HG3 0.13 0.17 0.07 -0.04 2.34 2.67 1iybB1 CYS 160 H 0.11 0.78 0.29 -0.55 8.50 9.14 1iybB1 CYS 160 HA 0.19 0.15 1.18 -0.75 4.58 5.34 1iybB1 CYS 160 HB2 0.07 0.16 -0.13 -0.04 2.97 3.03 1iybB1 CYS 160 HB3 0.08 -0.05 0.14 -0.04 2.97 3.10 1iybB1 ASN 161 H 0.11 0.22 0.25 -0.55 8.53 8.56 1iybB1 ASN 161 HA 0.03 0.21 0.84 -0.75 4.76 5.09 1iybB1 ASN 161 HB2 -0.18 -0.05 0.17 -0.04 2.88 2.78 1iybB1 ASN 161 HB3 -0.27 -0.00 -0.03 -0.04 2.79 2.44 1iybB1 ASN 161 HD21 -0.43 0.49 -0.05 -0.04 7.03 7.00 1iybB1 ASN 161 HD22 -0.65 -0.07 -0.03 -0.04 7.74 6.95 1iybB1 VAL 162 H -0.05 0.15 0.15 -0.55 8.24 7.93 1iybB1 VAL 162 HA 0.02 0.37 1.03 -0.75 4.13 4.79 1iybB1 VAL 162 HB -0.01 -0.07 0.07 -0.04 2.12 2.08 1iybB1 VAL 162 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 1iybB1 VAL 162 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.69 1iybB1 ASP 163 H 0.03 0.48 0.15 -0.55 8.40 8.51 1iybB1 ASP 163 HA -0.01 0.27 0.61 -0.75 4.63 4.75 1iybB1 ASP 163 HB2 0.03 0.06 0.23 -0.04 2.71 2.99 1iybB1 ASP 163 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 1iybB1 GLU 164 H 0.01 0.40 0.25 -0.55 8.60 8.71 1iybB1 GLU 164 HA -0.00 0.07 0.35 -0.75 4.29 3.95 1iybB1 GLU 164 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1iybB1 GLU 164 HB3 0.01 -0.00 0.02 -0.04 1.99 1.97 1iybB1 GLU 164 HG2 -0.01 -0.03 -0.20 -0.04 2.34 2.06 1iybB1 GLU 164 HG3 -0.00 0.32 0.02 -0.04 2.34 2.64 1iybB1 SER 165 H 0.04 0.03 -0.21 -0.55 8.46 7.77 1iybB1 SER 165 HA 0.03 0.19 0.63 -0.75 4.49 4.58 1iybB1 SER 165 HB2 0.07 -0.08 0.03 -0.04 3.95 3.94 1iybB1 SER 165 HB3 0.05 0.03 0.10 -0.04 3.93 4.07 1iybB1 GLY 166 H 0.03 0.38 -0.42 -0.55 8.43 7.88 1iybB1 GLY 166 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 1iybB1 GLY 166 HA3 0.03 0.16 0.69 -0.51 4.01 4.38 1iybB1 ASN 167 H 0.08 -0.06 -0.17 -0.55 8.53 7.84 1iybB1 ASN 167 HA 0.11 0.12 0.56 -0.75 4.76 4.80 1iybB1 ASN 167 HB2 0.16 -0.10 0.05 -0.04 2.88 2.96 1iybB1 ASN 167 HB3 0.27 0.13 -0.02 -0.04 2.79 3.12 1iybB1 ASN 167 HD21 0.14 0.03 -0.04 -0.04 7.03 7.11 1iybB1 ASN 167 HD22 0.26 -0.04 -0.04 -0.04 7.74 7.88 1iybB1 SER 168 H 0.12 0.08 0.25 -0.55 8.46 8.37 1iybB1 SER 168 HA 0.06 0.35 0.65 -0.75 4.49 4.80 1iybB1 SER 168 HB2 0.10 -0.08 0.25 -0.04 3.95 4.17 1iybB1 SER 168 HB3 0.07 0.01 0.11 -0.04 3.93 4.08 1iybB1 GLN 169 H 0.06 0.50 0.38 -0.55 8.47 8.86 1iybB1 GLN 169 HA -0.01 0.04 0.93 -0.75 4.36 4.57 1iybB1 GLN 169 HB2 0.08 0.13 -0.01 -0.04 2.15 2.32 1iybB1 GLN 169 HB3 0.01 -0.07 -0.15 -0.04 2.02 1.77 1iybB1 GLN 169 HG2 0.04 0.16 -0.07 -0.04 2.40 2.48 1iybB1 GLN 169 HG3 0.10 -0.07 -0.24 -0.04 2.39 2.15 1iybB1 GLN 169 HE21 0.01 0.01 -0.17 -0.04 6.97 6.77 1iybB1 GLN 169 HE22 -0.04 -0.04 -0.30 -0.04 7.69 7.27 1iybB1 LEU 170 H -0.00 0.63 0.18 -0.55 8.37 8.63 1iybB1 LEU 170 HA 0.02 0.02 0.43 -0.75 4.35 4.06 1iybB1 LEU 170 HB2 -0.21 -0.01 -0.02 -0.04 1.64 1.36 1iybB1 LEU 170 HB3 -0.29 0.01 0.16 -0.04 1.64 1.48 1iybB1 LEU 170 HG -0.10 0.00 -0.29 -0.04 1.64 1.21 1iybB1 LEU 170 HD13 -0.09 0.00 -0.12 -0.04 0.93 0.68 1iybB1 LEU 170 HD23 -0.90 -0.01 -0.13 -0.04 0.89 -0.19 1iybB1 TYR 171 H 0.22 0.41 0.44 -0.55 8.29 8.80 1iybB1 TYR 171 HA 0.20 0.09 0.94 -0.75 4.56 5.03 1iybB1 TYR 171 HB2 0.12 -0.07 -0.03 -0.04 3.06 3.04 1iybB1 TYR 171 HB3 0.12 0.15 0.13 -0.04 2.98 3.35 1iybB1 TYR 171 HD2 0.16 0.00 -0.17 -0.04 7.15 7.10 1iybB1 TYR 171 HE2 0.25 -0.01 -0.13 -0.04 6.85 6.91 1iybB1 GLN 172 H 0.09 0.54 0.35 -0.55 8.47 8.90 1iybB1 GLN 172 HA -0.08 0.36 1.16 -0.75 4.36 5.05 1iybB1 GLN 172 HB2 -0.01 -0.07 0.01 -0.04 2.15 2.04 1iybB1 GLN 172 HB3 -0.31 0.03 -0.02 -0.04 2.02 1.68 1iybB1 GLN 172 HG2 -0.63 0.09 -0.15 -0.04 2.40 1.67 1iybB1 GLN 172 HG3 -1.63 -0.09 -0.34 -0.04 2.39 0.30 1iybB1 GLN 172 HE21 0.33 -0.01 -0.13 -0.04 6.97 7.13 1iybB1 GLN 172 HE22 0.09 -0.01 -0.13 -0.04 7.69 7.60 1iybB1 ILE 173 H -0.17 0.54 0.33 -0.55 8.25 8.40 1iybB1 ILE 173 HA 0.02 0.29 1.08 -0.75 4.18 4.81 1iybB1 ILE 173 HB -0.31 -0.04 0.11 -0.04 1.89 1.61 1iybB1 ILE 173 HG12 -0.10 0.06 -0.12 -0.04 1.49 1.30 1iybB1 ILE 173 HG13 -0.03 -0.07 -0.37 -0.04 1.21 0.69 1iybB1 ILE 173 HG23 -0.16 0.01 -0.12 -0.04 0.93 0.62 1iybB1 ILE 173 HD13 -0.44 -0.01 -0.12 -0.04 0.88 0.27 1iybB1 TYR 174 H 0.18 0.79 0.32 -0.55 8.29 9.03 1iybB1 TYR 174 HA -0.29 0.27 0.93 -0.75 4.56 4.71 1iybB1 TYR 174 HB2 -0.15 -0.12 0.19 -0.04 3.06 2.93 1iybB1 TYR 174 HB3 -0.31 0.03 -0.07 -0.04 2.98 2.59 1iybB1 TYR 174 HD2 -0.74 0.00 -0.27 -0.04 7.15 6.10 1iybB1 TYR 174 HE2 -0.09 0.01 -0.17 -0.04 6.85 6.56 1iybB1 ILE 175 H -0.02 0.61 0.34 -0.55 8.25 8.63 1iybB1 ILE 175 HA 0.10 0.15 0.97 -0.75 4.18 4.65 1iybB1 ILE 175 HB 0.18 -0.02 0.13 -0.04 1.89 2.14 1iybB1 ILE 175 HG12 -0.05 0.01 -0.20 -0.04 1.49 1.21 1iybB1 ILE 175 HG13 0.05 0.02 -0.07 -0.04 1.21 1.17 1iybB1 ILE 175 HG23 0.06 0.03 -0.11 -0.04 0.93 0.87 1iybB1 ILE 175 HD13 0.01 0.04 -0.13 -0.04 0.88 0.75 1iybB1 CYS 176 H 0.08 0.20 0.16 -0.55 8.50 8.39 1iybB1 CYS 176 HA 0.24 0.31 0.95 -0.75 4.58 5.32 1iybB1 CYS 176 HB2 -0.12 0.15 0.03 -0.04 2.97 2.99 1iybB1 CYS 176 HB3 -0.17 0.01 -0.08 -0.04 2.97 2.69 1iybB1 VAL 177 H 0.23 0.60 0.35 -0.55 8.24 8.87 1iybB1 VAL 177 HA -0.04 0.19 0.86 -0.75 4.13 4.39 1iybB1 VAL 177 HB 0.14 -0.05 -0.04 -0.04 2.12 2.13 1iybB1 VAL 177 HG13 -0.03 0.03 -0.21 -0.04 0.97 0.71 1iybB1 VAL 177 HG23 -0.03 0.02 -0.34 -0.04 0.95 0.57 1iybB1 ASP 178 H -0.10 0.61 0.23 -0.55 8.40 8.59 1iybB1 ASP 178 HA 0.03 0.16 0.50 -0.75 4.63 4.57 1iybB1 ASP 178 HB2 -0.61 -0.02 0.17 -0.04 2.71 2.21 1iybB1 ASP 178 HB3 -0.39 0.14 0.07 -0.04 2.70 2.48 1iybB1 GLY 179 H 0.11 0.23 0.25 -0.55 8.43 8.48 1iybB1 GLY 179 HA2 0.14 0.07 0.18 -0.51 4.01 3.89 1iybB1 GLY 179 HA3 0.02 0.01 0.20 -0.51 4.01 3.74 1iybB1 SER 180 H 0.03 -0.04 -0.44 -0.55 8.46 7.45 1iybB1 SER 180 HA 0.10 0.24 0.66 -0.75 4.49 4.74 1iybB1 SER 180 HB2 0.08 0.06 0.10 -0.04 3.95 4.15 1iybB1 SER 180 HB3 0.22 0.07 0.07 -0.04 3.93 4.24 1iybB1 GLY 181 H 0.21 0.47 -0.26 -0.55 8.43 8.30 1iybB1 GLY 181 HA2 0.04 0.06 0.16 -0.51 4.01 3.76 1iybB1 GLY 181 HA3 0.23 0.11 0.35 -0.51 4.01 4.19 1iybB1 SER 182 H -0.01 -0.09 -0.34 -0.55 8.46 7.48 1iybB1 SER 182 HA -0.00 0.26 0.78 -0.75 4.49 4.77 1iybB1 SER 182 HB2 -0.03 -0.07 -0.05 -0.04 3.95 3.77 1iybB1 SER 182 HB3 0.00 0.01 0.03 -0.04 3.93 3.94 1iybB1 ASN 183 H -0.11 -0.00 -0.00 -0.55 8.53 7.87 1iybB1 ASN 183 HA -0.06 0.21 0.78 -0.75 4.76 4.93 1iybB1 ASN 183 HB2 -0.18 -0.12 -0.04 -0.04 2.88 2.50 1iybB1 ASN 183 HB3 -0.07 0.16 0.03 -0.04 2.79 2.87 1iybB1 ASN 183 HD21 -0.02 0.03 -0.14 -0.04 7.03 6.87 1iybB1 ASN 183 HD22 -0.13 -0.10 -0.15 -0.04 7.74 7.32 1iybB1 LEU 184 H -0.06 0.16 0.15 -0.55 8.37 8.08 1iybB1 LEU 184 HA -0.14 0.19 0.67 -0.75 4.35 4.32 1iybB1 LEU 184 HB2 0.03 -0.00 0.07 -0.04 1.64 1.70 1iybB1 LEU 184 HB3 -0.14 0.08 0.06 -0.04 1.64 1.60 1iybB1 LEU 184 HG -0.02 -0.07 0.04 -0.04 1.64 1.55 1iybB1 LEU 184 HD13 0.07 0.02 0.00 -0.04 0.93 0.99 1iybB1 LEU 184 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.70 1iybB1 ILE 185 H -0.39 0.56 0.16 -0.55 8.25 8.03 1iybB1 ILE 185 HA -0.68 0.14 0.68 -0.75 4.18 3.57 1iybB1 ILE 185 HB -0.22 0.02 0.02 -0.04 1.89 1.67 1iybB1 ILE 185 HG12 -0.18 -0.12 -0.45 -0.04 1.49 0.70 1iybB1 ILE 185 HG13 -0.29 0.06 -0.56 -0.04 1.21 0.37 1iybB1 ILE 185 HG23 -0.20 -0.01 -0.28 -0.04 0.93 0.41 1iybB1 ILE 185 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.46 1iybB1 GLU 186 H -0.22 0.10 0.09 -0.55 8.60 8.02 1iybB1 GLU 186 HA 0.03 0.04 0.53 -0.75 4.29 4.14 1iybB1 GLU 186 HB2 0.06 -0.04 0.13 -0.04 2.09 2.20 1iybB1 GLU 186 HB3 0.01 0.09 -0.09 -0.04 1.99 1.97 1iybB1 GLU 186 HG2 0.50 0.04 0.06 -0.04 2.34 2.91 1iybB1 GLU 186 HG3 0.16 -0.00 0.04 -0.04 2.34 2.50 1iybB1 CYS 187 H -0.13 0.13 0.14 -0.55 8.50 8.08 1iybB1 CYS 187 HA -0.51 0.09 0.39 -0.75 4.58 3.79 1iybB1 CYS 187 HB2 -1.35 -0.03 0.01 -0.04 2.97 1.55 1iybB1 CYS 187 HB3 -0.88 0.10 -0.18 -0.04 2.97 1.98 1iybB1 PRO 188 HA -0.22 0.07 0.45 -0.51 4.44 4.23 1iybB1 PRO 188 HB2 -0.30 -0.00 -0.01 -0.04 2.28 1.93 1iybB1 PRO 188 HB3 -0.20 -0.01 0.09 -0.04 2.02 1.86 1iybB1 PRO 188 HG2 -0.70 -0.04 -0.02 -0.04 2.03 1.23 1iybB1 PRO 188 HG3 -0.36 0.08 0.02 -0.04 2.03 1.72 1iybB1 PRO 188 HD2 -1.90 0.06 0.12 -0.04 3.68 1.92 1iybB1 PRO 188 HD3 -0.80 0.25 0.18 -0.04 3.65 3.25 1iybB1 ILE 189 H -0.37 0.23 -0.19 -0.55 8.25 7.37 1iybB1 ILE 189 HA -0.02 0.08 0.48 -0.75 4.18 3.96 1iybB1 ILE 189 HB 0.03 0.19 -0.23 -0.04 1.89 1.84 1iybB1 ILE 189 HG12 0.16 0.08 -0.13 -0.04 1.49 1.55 1iybB1 ILE 189 HG13 0.10 -0.05 0.08 -0.04 1.21 1.31 1iybB1 ILE 189 HG23 0.23 -0.05 -0.20 -0.04 0.93 0.86 1iybB1 ILE 189 HD13 0.09 -0.02 -0.18 -0.04 0.88 0.73 1iybB1 PHE 190 H 0.25 0.15 0.07 -0.55 8.34 8.26 1iybB1 PHE 190 HA 0.15 0.20 0.87 -0.75 4.62 5.08 1iybB1 PHE 190 HB2 0.00 -0.04 0.01 -0.04 3.15 3.08 1iybB1 PHE 190 HB3 -0.06 0.07 0.04 -0.04 3.06 3.07 1iybB1 PHE 190 HD2 0.00 -0.05 -0.09 -0.04 7.28 7.10 1iybB1 PHE 190 HE2 0.02 0.09 -0.25 -0.04 7.38 7.19 1iybB1 PHE 190 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.20 1iybB1 PRO 191 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1iybB1 PRO 191 HB2 -0.36 0.11 -0.14 -0.04 2.28 1.85 1iybB1 PRO 191 HB3 -0.49 0.04 -0.01 -0.04 2.02 1.51 1iybB1 PRO 191 HG2 -0.51 0.01 -0.15 -0.04 2.03 1.33 1iybB1 PRO 191 HG3 -2.04 0.02 -0.11 -0.04 2.03 -0.14 1iybB1 PRO 191 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 1iybB1 PRO 191 HD3 -0.56 0.17 0.09 -0.04 3.65 3.32 1iybB1 ARG 192 H 0.03 0.13 0.12 -0.55 8.46 8.19 1iybB1 ARG 192 HA 0.02 0.02 0.49 -0.75 4.34 4.12 1iybB1 ARG 192 HB2 0.05 0.02 0.14 -0.04 1.90 2.07 1iybB1 ARG 192 HB3 0.04 -0.03 0.07 -0.04 1.80 1.84 1iybB1 ARG 192 HG2 0.06 0.03 0.06 -0.04 1.67 1.78 1iybB1 ARG 192 HG3 0.07 -0.01 0.14 -0.04 1.67 1.83 1iybB1 ARG 192 HD2 0.07 -0.00 0.04 -0.04 3.22 3.28 1iybB1 ARG 192 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 1iybB1 GLY 193 H -0.01 0.10 0.26 -0.55 8.43 8.24 1iybB1 GLY 193 HA2 -0.02 0.11 0.56 -0.51 4.01 4.16 1iybB1 GLY 193 HA3 -0.02 0.07 0.47 -0.51 4.01 4.01 1iybB1 LYS 194 H 0.02 0.05 0.04 -0.55 8.42 7.98 1iybB1 LYS 194 HA 0.03 -0.01 0.28 -0.75 4.32 3.87 1iybB1 LYS 194 HB2 0.06 0.37 0.20 -0.04 1.87 2.46 1iybB1 LYS 194 HB3 0.05 -0.04 0.21 -0.04 1.79 1.96 1iybB1 LYS 194 HG2 0.04 -0.06 -0.04 -0.04 1.46 1.37 1iybB1 LYS 194 HG3 0.05 0.02 -0.40 -0.04 1.46 1.09 1iybB1 LYS 194 HD2 0.08 0.10 -0.02 -0.04 1.69 1.80 1iybB1 LYS 194 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 1iybB1 LYS 194 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.93 1iybB1 LYS 194 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 1iybB1 CYS 195 H 0.02 0.00 -0.15 -0.55 8.50 7.82 1iybB1 CYS 195 HA 0.04 0.18 0.83 -0.75 4.58 4.88 1iybB1 CYS 195 HB2 0.00 -0.05 -0.04 -0.04 2.97 2.84 1iybB1 CYS 195 HB3 0.02 0.09 -0.10 -0.04 2.97 2.95 1iybB1 GLY 196 H 0.05 0.12 0.07 -0.55 8.43 8.13 1iybB1 GLY 196 HA2 0.03 0.15 0.64 -0.51 4.01 4.32 1iybB1 GLY 196 HA3 0.05 0.05 0.35 -0.51 4.01 3.95 1iybB1 SER 197 H 0.03 0.15 0.15 -0.55 8.46 8.25 1iybB1 SER 197 HA 0.02 0.08 0.48 -0.75 4.49 4.31 1iybB1 SER 197 HB2 0.01 -0.03 0.10 -0.04 3.95 4.00 1iybB1 SER 197 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 1iybB1 SER 198 H 0.07 0.11 -0.16 -0.55 8.46 7.93 1iybB1 SER 198 HA 0.11 0.23 0.82 -0.75 4.49 4.89 1iybB1 SER 198 HB2 0.07 -0.04 0.04 -0.04 3.95 3.98 1iybB1 SER 198 HB3 0.21 0.04 -0.14 -0.04 3.93 3.99 1iybB1 ILE 199 H 0.14 0.72 0.25 -0.55 8.25 8.82 1iybB1 ILE 199 HA 0.14 0.26 0.94 -0.75 4.18 4.77 1iybB1 ILE 199 HB 0.02 0.00 -0.23 -0.04 1.89 1.64 1iybB1 ILE 199 HG12 0.04 0.03 -0.11 -0.04 1.49 1.41 1iybB1 ILE 199 HG13 -0.00 0.02 -0.32 -0.04 1.21 0.87 1iybB1 ILE 199 HG23 0.06 -0.02 -0.36 -0.04 0.93 0.57 1iybB1 ILE 199 HD13 -0.03 -0.00 -0.22 -0.04 0.88 0.58 1iybB1 GLU 200 H -0.26 0.53 0.33 -0.55 8.60 8.65 1iybB1 GLU 200 HA -0.51 0.26 0.72 -0.75 4.29 4.02 1iybB1 GLU 200 HB2 -1.53 -0.03 -0.05 -0.04 2.09 0.44 1iybB1 GLU 200 HB3 -0.34 -0.01 0.04 -0.04 1.99 1.64 1iybB1 GLU 200 HG2 -0.07 -0.07 -0.40 -0.04 2.34 1.77 1iybB1 GLU 200 HG3 -0.22 0.11 -0.37 -0.04 2.34 1.83 1iybB1 PHE 201 H 0.15 0.56 0.07 -0.55 8.34 8.57 1iybB1 PHE 201 HA -0.17 0.14 0.73 -0.75 4.62 4.57 1iybB1 PHE 201 HB2 -0.13 -0.01 -0.08 -0.04 3.15 2.89 1iybB1 PHE 201 HB3 -0.05 0.03 0.19 -0.04 3.06 3.19 1iybB1 PHE 201 HD2 -0.60 0.05 -0.29 -0.04 7.28 6.41 1iybB1 PHE 201 HE2 -1.62 0.05 -0.16 -0.04 7.38 5.61 1iybB1 PHE 201 HZ -0.87 -0.05 -0.10 -0.04 7.32 6.27 1iybB1 PRO 202 HA 0.10 -0.06 0.41 -0.51 4.44 4.38 1iybB1 PRO 202 HB2 0.22 0.22 -0.06 -0.04 2.28 2.63 1iybB1 PRO 202 HB3 0.13 -0.04 -0.01 -0.04 2.02 2.06 1iybB1 PRO 202 HG2 0.61 -0.07 -0.32 -0.04 2.03 2.21 1iybB1 PRO 202 HG3 0.28 0.06 -0.28 -0.04 2.03 2.04 1iybB1 PRO 202 HD2 0.31 0.15 0.07 -0.04 3.68 4.16 1iybB1 PRO 202 HD3 0.14 0.13 -0.27 -0.04 3.65 3.61 1iybB1 THR 203 H 0.13 0.04 0.05 -0.55 8.28 7.95 1iybB1 THR 203 HA 0.17 0.35 0.50 -0.75 4.39 4.65 1iybB1 THR 203 HB 0.07 -0.00 0.10 -0.04 4.32 4.45 1iybB1 THR 203 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 1iybB1 PHE 204 H 0.20 0.34 0.07 -0.55 8.34 8.39 1iybB1 PHE 204 HA -0.02 0.20 0.33 -0.75 4.62 4.37 1iybB1 PHE 204 HB2 -0.32 -0.02 -0.22 -0.04 3.15 2.55 1iybB1 PHE 204 HB3 -0.25 0.01 -0.01 -0.04 3.06 2.76 1iybB1 PHE 204 HD2 -0.21 0.00 -0.13 -0.04 7.28 6.90 1iybB1 PHE 204 HE2 -0.11 0.16 -0.14 -0.04 7.38 7.24 1iybB1 PHE 204 HZ -0.34 -0.01 -0.03 -0.04 7.32 6.90