============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 34 0.840 70.929 -28.142 8.866 -99.200 -91.000 TYR 36 0.840 65.805 -24.850 10.989 -99.200 -91.000 HIS 38 0.900 62.350 -30.245 14.728 -99.200 -91.000 TRP 39 1.040 57.523 -35.659 11.119 -99.200 -91.000 TRP6 39 1.020 55.286 -35.667 10.443 -99.200 -91.000 TYR 40 0.840 58.204 -33.612 18.927 -99.200 -91.000 TYR 54 0.840 67.254 -29.839 13.387 -99.200 -91.000 PHE 66 1.000 58.781 -44.835 14.455 -99.200 -91.000 PHE 75 1.000 58.643 -30.156 5.901 -99.200 -91.000 PHE 87 1.000 48.465 -50.047 15.154 -99.200 -91.000 TYR 90 0.840 53.210 -41.763 15.239 -99.200 -91.000 TYR 91 0.840 50.133 -34.397 18.800 -99.200 -91.000 HIS 94 0.900 56.936 -23.718 13.550 -99.200 -91.000 TRP 96 1.040 60.823 -20.128 9.400 -99.200 -91.000 TRP6 96 1.020 62.363 -21.075 7.904 -99.200 -91.000 PHE 102 1.000 54.300 -29.389 19.806 -99.200 -91.000 PHE 120 1.000 23.709 -53.892 24.356 -99.200 -91.000 PHE 122 1.000 22.158 -50.302 30.203 -99.200 -91.000 PHE 143 1.000 31.257 -47.573 18.380 -99.200 -91.000 TYR 144 0.840 37.596 -49.913 12.800 -99.200 -91.000 TRP 152 1.040 20.342 -39.303 23.632 -99.200 -91.000 TRP6 152 1.020 19.284 -41.022 24.892 -99.200 -91.000 TYR 177 0.840 37.335 -46.840 18.125 -99.200 -91.000 TYR 190 0.840 12.530 -40.611 32.918 -99.200 -91.000 HIS 193 0.900 8.088 -34.971 27.251 -99.200 -91.000 TYR 196 0.840 12.228 -39.816 28.329 -99.200 -91.000 HIS 202 0.900 29.395 -48.050 12.812 -99.200 -91.000 PHE 213 1.000 13.275 -45.689 28.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i9rY1 ASP 1 HA 0.06 -0.05 0.17 -0.75 4.63 4.06 1i9rY1 ASP 1 HB2 0.02 -0.05 -0.03 -0.04 2.71 2.61 1i9rY1 ASP 1 HB3 0.02 0.08 -0.06 -0.04 2.70 2.71 1i9rY1 ILE 2 H 0.08 0.09 0.05 -0.55 8.25 7.92 1i9rY1 ILE 2 HA -0.01 0.09 0.53 -0.75 4.18 4.04 1i9rY1 ILE 2 HB -0.26 -0.02 -0.01 -0.04 1.89 1.56 1i9rY1 ILE 2 HG12 0.12 0.07 -0.09 -0.04 1.49 1.54 1i9rY1 ILE 2 HG13 0.45 0.02 -0.02 -0.04 1.21 1.63 1i9rY1 ILE 2 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.71 1i9rY1 ILE 2 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.93 1i9rY1 VAL 3 H -0.06 0.07 0.21 -0.55 8.24 7.92 1i9rY1 VAL 3 HA -0.07 0.24 1.02 -0.75 4.13 4.57 1i9rY1 VAL 3 HB -0.03 -0.04 0.14 -0.04 2.12 2.15 1i9rY1 VAL 3 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1i9rY1 VAL 3 HG23 -0.02 0.04 -0.15 -0.04 0.95 0.79 1i9rY1 LEU 4 H -0.07 0.26 0.08 -0.55 8.37 8.09 1i9rY1 LEU 4 HA -0.05 0.64 0.94 -0.75 4.35 5.12 1i9rY1 LEU 4 HB2 -0.06 0.02 -0.07 -0.04 1.64 1.50 1i9rY1 LEU 4 HB3 -0.08 -0.15 -0.09 -0.04 1.64 1.28 1i9rY1 LEU 4 HG -0.25 0.07 -0.21 -0.04 1.64 1.20 1i9rY1 LEU 4 HD13 -0.22 -0.04 -0.11 -0.04 0.93 0.52 1i9rY1 LEU 4 HD23 -0.15 -0.00 -0.37 -0.04 0.89 0.33 1i9rY1 THR 5 H 0.00 0.46 0.38 -0.55 8.28 8.58 1i9rY1 THR 5 HA 0.03 0.09 1.07 -0.75 4.39 4.83 1i9rY1 THR 5 HB 0.01 0.01 0.18 -0.04 4.32 4.48 1i9rY1 THR 5 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 1i9rY1 GLN 6 H 0.06 -0.01 0.23 -0.55 8.47 8.21 1i9rY1 GLN 6 HA 0.11 0.30 0.88 -0.75 4.36 4.89 1i9rY1 GLN 6 HB2 0.11 0.13 0.04 -0.04 2.15 2.39 1i9rY1 GLN 6 HB3 0.18 0.08 0.15 -0.04 2.02 2.40 1i9rY1 GLN 6 HG2 0.08 -0.01 -0.02 -0.04 2.40 2.41 1i9rY1 GLN 6 HG3 0.10 -0.24 0.12 -0.04 2.39 2.33 1i9rY1 GLN 6 HE21 0.22 0.61 0.07 -0.04 6.97 7.83 1i9rY1 GLN 6 HE22 0.22 0.08 -0.11 -0.04 7.69 7.84 1i9rY1 SER 7 H 0.13 0.30 0.23 -0.55 8.46 8.57 1i9rY1 SER 7 HA 0.06 -0.18 0.07 -0.75 4.49 3.69 1i9rY1 SER 7 HB2 0.04 0.04 0.24 -0.04 3.95 4.22 1i9rY1 SER 7 HB3 0.06 0.02 -0.40 -0.04 3.93 3.57 1i9rY1 PRO 8 HA 0.04 0.07 0.37 -0.51 4.44 4.41 1i9rY1 PRO 8 HB2 0.03 0.05 0.08 -0.04 2.28 2.41 1i9rY1 PRO 8 HB3 0.03 0.04 0.15 -0.04 2.02 2.19 1i9rY1 PRO 8 HG2 0.04 -0.04 -0.43 -0.04 2.03 1.56 1i9rY1 PRO 8 HG3 0.03 0.04 0.01 -0.04 2.03 2.06 1i9rY1 PRO 8 HD2 0.03 0.10 0.40 -0.04 3.68 4.18 1i9rY1 PRO 8 HD3 0.03 0.12 0.26 -0.04 3.65 4.01 1i9rY1 ALA 9 H 0.03 0.12 0.17 -0.55 8.40 8.18 1i9rY1 ALA 9 HA 0.05 0.26 0.59 -0.75 4.34 4.49 1i9rY1 ALA 9 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 1i9rY1 THR 10 H 0.03 0.08 0.05 -0.55 8.28 7.90 1i9rY1 THR 10 HA 0.06 0.26 1.22 -0.75 4.39 5.18 1i9rY1 THR 10 HB 0.03 -0.05 0.08 -0.04 4.32 4.34 1i9rY1 THR 10 HG23 0.07 -0.02 -0.30 -0.04 1.22 0.93 1i9rY1 LEU 11 H 0.08 0.92 0.31 -0.55 8.37 9.13 1i9rY1 LEU 11 HA 0.05 0.11 0.88 -0.75 4.35 4.64 1i9rY1 LEU 11 HB2 0.03 0.03 -0.12 -0.04 1.64 1.54 1i9rY1 LEU 11 HB3 0.03 0.01 0.14 -0.04 1.64 1.78 1i9rY1 LEU 11 HG -0.03 -0.03 -0.12 -0.04 1.64 1.41 1i9rY1 LEU 11 HD13 0.02 0.01 -0.31 -0.04 0.93 0.61 1i9rY1 LEU 11 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 1i9rY1 SER 12 H 0.08 0.21 0.06 -0.55 8.46 8.27 1i9rY1 SER 12 HA 0.17 0.35 0.67 -0.75 4.49 4.93 1i9rY1 SER 12 HB2 0.14 -0.01 0.05 -0.04 3.95 4.09 1i9rY1 SER 12 HB3 0.20 0.07 -0.35 -0.04 3.93 3.80 1i9rY1 VAL 13 H 0.26 0.77 0.26 -0.55 8.24 8.98 1i9rY1 VAL 13 HA 0.08 0.10 0.76 -0.75 4.13 4.32 1i9rY1 VAL 13 HB 0.05 -0.06 -0.30 -0.04 2.12 1.77 1i9rY1 VAL 13 HG13 0.06 0.06 -0.36 -0.04 0.97 0.68 1i9rY1 VAL 13 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.68 1i9rY1 SER 14 H 0.07 0.13 0.13 -0.55 8.46 8.24 1i9rY1 SER 14 HA 0.20 0.21 0.79 -0.75 4.49 4.94 1i9rY1 SER 14 HB2 0.05 0.15 0.08 -0.04 3.95 4.19 1i9rY1 SER 14 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 1i9rY1 PRO 15 HA -0.02 0.02 0.22 -0.51 4.44 4.15 1i9rY1 PRO 15 HB2 0.05 0.03 -0.04 -0.04 2.28 2.27 1i9rY1 PRO 15 HB3 0.07 -0.02 -0.00 -0.04 2.02 2.03 1i9rY1 PRO 15 HG2 0.12 0.05 0.05 -0.04 2.03 2.21 1i9rY1 PRO 15 HG3 0.38 0.04 -0.01 -0.04 2.03 2.40 1i9rY1 PRO 15 HD2 0.08 0.10 0.18 -0.04 3.68 4.00 1i9rY1 PRO 15 HD3 0.20 0.18 0.21 -0.04 3.65 4.19 1i9rY1 GLY 16 H -0.05 0.66 0.14 -0.55 8.43 8.63 1i9rY1 GLY 16 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 1i9rY1 GLY 16 HA3 -0.01 0.10 0.56 -0.51 4.01 4.14 1i9rY1 GLU 17 H -0.03 0.49 -0.49 -0.55 8.60 8.03 1i9rY1 GLU 17 HA -0.03 0.15 0.84 -0.75 4.29 4.50 1i9rY1 GLU 17 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 1i9rY1 GLU 17 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1i9rY1 GLU 17 HG2 -0.02 0.17 0.08 -0.04 2.34 2.53 1i9rY1 GLU 17 HG3 -0.01 0.02 0.09 -0.04 2.34 2.40 1i9rY1 ARG 18 H -0.05 0.14 0.16 -0.55 8.46 8.16 1i9rY1 ARG 18 HA -0.11 0.10 0.59 -0.75 4.34 4.16 1i9rY1 ARG 18 HB2 -0.08 0.32 0.04 -0.04 1.90 2.14 1i9rY1 ARG 18 HB3 -0.06 -0.09 0.13 -0.04 1.80 1.75 1i9rY1 ARG 18 HG2 -0.08 -0.07 -0.54 -0.04 1.67 0.94 1i9rY1 ARG 18 HG3 -0.09 0.12 -0.11 -0.04 1.67 1.55 1i9rY1 ARG 18 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.11 1i9rY1 ARG 18 HD3 -0.05 -0.06 -0.10 -0.04 3.22 2.97 1i9rY1 ALA 19 H -0.15 0.45 0.18 -0.55 8.40 8.33 1i9rY1 ALA 19 HA -0.08 0.16 0.91 -0.75 4.34 4.58 1i9rY1 ALA 19 HB3 -0.14 -0.01 -0.12 -0.04 1.41 1.10 1i9rY1 THR 20 H -0.08 0.24 0.11 -0.55 8.28 8.00 1i9rY1 THR 20 HA -0.18 0.32 1.10 -0.75 4.39 4.88 1i9rY1 THR 20 HB -0.10 0.02 -0.04 -0.04 4.32 4.16 1i9rY1 THR 20 HG23 -0.07 0.01 -0.31 -0.04 1.22 0.80 1i9rY1 ILE 21 H -0.23 0.43 0.31 -0.55 8.25 8.20 1i9rY1 ILE 21 HA -0.00 0.20 0.83 -0.75 4.18 4.46 1i9rY1 ILE 21 HB -0.25 -0.06 0.02 -0.04 1.89 1.55 1i9rY1 ILE 21 HG12 -0.03 0.05 -0.08 -0.04 1.49 1.39 1i9rY1 ILE 21 HG13 -0.17 -0.09 -0.13 -0.04 1.21 0.77 1i9rY1 ILE 21 HG23 0.29 0.03 -0.10 -0.04 0.93 1.11 1i9rY1 ILE 21 HD13 -0.28 -0.00 -0.09 -0.04 0.88 0.46 1i9rY1 SER 22 H 0.17 0.51 0.39 -0.55 8.46 8.98 1i9rY1 SER 22 HA 0.34 0.27 1.25 -0.75 4.49 5.60 1i9rY1 SER 22 HB2 0.12 -0.01 0.07 -0.04 3.95 4.08 1i9rY1 SER 22 HB3 0.09 -0.03 -0.19 -0.04 3.93 3.76 1i9rY1 CYS 23 H 0.36 0.66 0.41 -0.55 8.50 9.39 1i9rY1 CYS 23 HA 0.12 0.20 0.95 -0.75 4.58 5.10 1i9rY1 CYS 23 HB2 -0.36 -0.01 -0.16 -0.04 2.97 2.40 1i9rY1 CYS 23 HB3 -0.09 -0.03 -0.08 -0.04 2.97 2.72 1i9rY1 ARG 24 H 0.01 -0.01 0.08 -0.55 8.46 7.99 1i9rY1 ARG 24 HA 0.05 0.33 0.98 -0.75 4.34 4.94 1i9rY1 ARG 24 HB2 0.03 0.33 -0.05 -0.04 1.90 2.18 1i9rY1 ARG 24 HB3 0.01 -0.06 0.07 -0.04 1.80 1.77 1i9rY1 ARG 24 HG2 0.00 0.13 0.23 -0.04 1.67 1.99 1i9rY1 ARG 24 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.57 1i9rY1 ARG 24 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.10 1i9rY1 ARG 24 HD3 -0.00 0.00 -0.11 -0.04 3.22 3.07 1i9rY1 ALA 25 H 0.04 0.66 0.33 -0.55 8.40 8.88 1i9rY1 ALA 25 HA -0.06 0.10 0.52 -0.75 4.34 4.15 1i9rY1 ALA 25 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 1i9rY1 SER 26 H -0.06 0.12 0.25 -0.55 8.46 8.22 1i9rY1 SER 26 HA -0.03 0.10 0.51 -0.75 4.49 4.32 1i9rY1 SER 26 HB2 -0.03 0.04 0.17 -0.04 3.95 4.10 1i9rY1 SER 26 HB3 -0.03 0.09 0.25 -0.04 3.93 4.20 1i9rY1 GLN 27 H -0.08 0.09 -0.62 -0.55 8.47 7.32 1i9rY1 GLN 27 HA -0.08 0.07 0.40 -0.75 4.36 4.00 1i9rY1 GLN 27 HB2 -0.11 -0.03 0.10 -0.04 2.15 2.07 1i9rY1 GLN 27 HB3 -0.06 0.13 -0.16 -0.04 2.02 1.89 1i9rY1 GLN 27 HG2 -0.09 -0.17 -0.15 -0.04 2.40 1.95 1i9rY1 GLN 27 HG3 -0.28 0.18 -0.34 -0.04 2.39 1.91 1i9rY1 GLN 27 HE21 0.09 -0.02 -0.06 -0.04 6.97 6.94 1i9rY1 GLN 27 HE22 -0.37 0.19 -0.04 -0.04 7.69 7.42 1i9rY1 ARG 28 H -0.15 0.11 0.08 -0.55 8.46 7.94 1i9rY1 ARG 28 HA -0.14 0.09 0.10 -0.75 4.34 3.64 1i9rY1 ARG 28 HB2 -0.19 0.02 0.12 -0.04 1.90 1.82 1i9rY1 ARG 28 HB3 -0.21 0.01 0.06 -0.04 1.80 1.62 1i9rY1 ARG 28 HG2 -0.07 -0.15 0.09 -0.04 1.67 1.50 1i9rY1 ARG 28 HG3 -0.08 0.03 0.05 -0.04 1.67 1.63 1i9rY1 ARG 28 HD2 -0.03 0.02 0.04 -0.04 3.22 3.21 1i9rY1 ARG 28 HD3 -0.02 0.06 0.07 -0.04 3.22 3.29 1i9rY1 VAL 29 H -0.16 0.37 0.35 -0.55 8.24 8.25 1i9rY1 VAL 29 HA -2.17 0.21 0.77 -0.75 4.13 2.19 1i9rY1 VAL 29 HB 0.06 -0.13 0.17 -0.04 2.12 2.18 1i9rY1 VAL 29 HG13 -0.27 0.06 -0.22 -0.04 0.97 0.50 1i9rY1 VAL 29 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 1i9rY1 SER 30 H -0.15 0.16 0.22 -0.55 8.46 8.14 1i9rY1 SER 30 HA 0.42 0.13 1.22 -0.75 4.49 5.51 1i9rY1 SER 30 HB2 0.32 0.09 0.14 -0.04 3.95 4.46 1i9rY1 SER 30 HB3 0.25 -0.40 0.30 -0.04 3.93 4.03 1i9rY1 SER 31 H 0.56 0.46 0.24 -0.55 8.46 9.17 1i9rY1 SER 31 HA 0.31 0.25 0.99 -0.75 4.49 5.29 1i9rY1 SER 31 HB2 0.25 -0.01 0.21 -0.04 3.95 4.36 1i9rY1 SER 31 HB3 0.56 0.06 0.02 -0.04 3.93 4.53 1i9rY1 SER 32 H 0.18 0.12 0.15 -0.55 8.46 8.37 1i9rY1 SER 32 HA 0.13 0.19 0.42 -0.75 4.49 4.48 1i9rY1 SER 32 HB2 0.09 0.05 0.14 -0.04 3.95 4.18 1i9rY1 SER 32 HB3 0.10 -0.00 0.11 -0.04 3.93 4.10 1i9rY1 THR 33 H 0.28 -0.15 -0.15 -0.55 8.28 7.71 1i9rY1 THR 33 HA 0.15 0.35 1.13 -0.75 4.39 5.26 1i9rY1 THR 33 HB 0.83 -0.01 -0.09 -0.04 4.32 5.00 1i9rY1 THR 33 HG23 0.15 0.02 0.06 -0.04 1.22 1.41 1i9rY1 TYR 34 H 0.47 -0.10 0.09 -0.55 8.29 8.21 1i9rY1 TYR 34 HA 0.05 0.30 0.85 -0.75 4.56 5.00 1i9rY1 TYR 34 HB2 -0.06 -0.06 -0.04 -0.04 3.06 2.86 1i9rY1 TYR 34 HB3 -0.17 0.06 0.02 -0.04 2.98 2.85 1i9rY1 TYR 34 HD2 -0.18 -0.25 -0.36 -0.04 7.15 6.32 1i9rY1 TYR 34 HE2 -0.15 0.00 -0.06 -0.04 6.85 6.60 1i9rY1 SER 35 H 0.12 0.37 0.11 -0.55 8.46 8.51 1i9rY1 SER 35 HA 0.31 0.03 0.91 -0.75 4.49 4.98 1i9rY1 SER 35 HB2 0.09 0.05 -0.04 -0.04 3.95 4.00 1i9rY1 SER 35 HB3 0.19 -0.02 -0.13 -0.04 3.93 3.92 1i9rY1 TYR 36 H 0.57 0.79 0.23 -0.55 8.29 9.32 1i9rY1 TYR 36 HA -0.10 0.14 0.69 -0.75 4.56 4.54 1i9rY1 TYR 36 HB2 0.36 0.06 0.14 -0.04 3.06 3.57 1i9rY1 TYR 36 HB3 0.07 -0.07 -0.02 -0.04 2.98 2.91 1i9rY1 TYR 36 HD2 0.26 0.08 -0.05 -0.04 7.15 7.40 1i9rY1 TYR 36 HE2 0.13 -0.04 -0.06 -0.04 6.85 6.84 1i9rY1 MET 37 H -0.50 0.43 -0.19 -0.55 8.47 7.65 1i9rY1 MET 37 HA -0.52 0.22 0.71 -0.75 4.52 4.18 1i9rY1 MET 37 HB2 -0.99 -0.03 -0.21 -0.04 2.15 0.87 1i9rY1 MET 37 HB3 -0.72 0.05 -0.29 -0.04 2.03 1.03 1i9rY1 MET 37 HG2 -0.86 -0.03 -0.37 -0.04 2.63 1.33 1i9rY1 MET 37 HG3 -1.68 0.02 -0.31 -0.04 2.56 0.54 1i9rY1 MET 37 HE3 -0.12 -0.00 -0.27 -0.04 2.10 1.67 1i9rY1 HIS 38 H -0.36 0.52 0.31 -0.55 8.41 8.34 1i9rY1 HIS 38 HA -0.01 0.10 0.76 -0.75 4.63 4.72 1i9rY1 HIS 38 HB2 0.15 0.02 -0.00 -0.04 3.26 3.39 1i9rY1 HIS 38 HB3 -0.11 0.10 0.22 -0.04 3.20 3.36 1i9rY1 HIS 38 HD2 -0.08 0.32 -0.17 -0.04 6.97 6.99 1i9rY1 HIS 38 HE1 -1.37 0.03 -0.06 -0.04 7.75 6.31 1i9rY1 TRP 39 H 0.31 0.65 0.34 -0.55 7.97 8.72 1i9rY1 TRP 39 HA 0.33 0.36 1.31 -0.75 4.62 5.87 1i9rY1 TRP 39 HB2 0.09 -0.11 0.04 -0.04 3.23 3.21 1i9rY1 TRP 39 HB3 0.21 0.08 -0.07 -0.04 3.23 3.41 1i9rY1 TRP 39 HD1 0.04 -0.03 -0.30 -0.04 7.22 6.88 1i9rY1 TRP 39 HE1 0.09 0.17 -0.22 -0.04 10.20 10.19 1i9rY1 TRP 39 HE3 0.22 0.10 -0.41 -0.04 7.59 7.45 1i9rY1 TRP 39 HZ2 0.16 -0.02 -0.78 -0.04 7.44 6.76 1i9rY1 TRP 39 HZ3 0.12 0.02 -0.32 -0.04 7.13 6.91 1i9rY1 TRP 39 HH2 0.10 -0.01 -0.54 -0.04 7.19 6.70 1i9rY1 TYR 40 H 0.76 0.80 0.41 -0.55 8.29 9.71 1i9rY1 TYR 40 HA 0.14 0.21 1.11 -0.75 4.56 5.26 1i9rY1 TYR 40 HB2 0.28 -0.06 0.00 -0.04 3.06 3.24 1i9rY1 TYR 40 HB3 0.12 0.04 -0.03 -0.04 2.98 3.07 1i9rY1 TYR 40 HD2 0.19 0.03 -0.34 -0.04 7.15 7.00 1i9rY1 TYR 40 HE2 0.09 0.02 -0.24 -0.04 6.85 6.69 1i9rY1 GLN 41 H 0.01 0.53 0.34 -0.55 8.47 8.81 1i9rY1 GLN 41 HA -0.67 0.20 0.94 -0.75 4.36 4.07 1i9rY1 GLN 41 HB2 -1.19 0.05 -0.02 -0.04 2.15 0.95 1i9rY1 GLN 41 HB3 -0.41 -0.06 -0.02 -0.04 2.02 1.49 1i9rY1 GLN 41 HG2 -0.15 -0.02 0.02 -0.04 2.40 2.20 1i9rY1 GLN 41 HG3 -0.17 0.02 -0.59 -0.04 2.39 1.60 1i9rY1 GLN 41 HE21 0.01 0.02 -0.11 -0.04 6.97 6.85 1i9rY1 GLN 41 HE22 -0.05 -0.04 -0.10 -0.04 7.69 7.46 1i9rY1 GLN 42 H -0.20 0.76 0.33 -0.55 8.47 8.82 1i9rY1 GLN 42 HA 0.01 0.18 0.87 -0.75 4.36 4.66 1i9rY1 GLN 42 HB2 0.12 -0.08 -0.15 -0.04 2.15 2.00 1i9rY1 GLN 42 HB3 0.21 -0.03 -0.01 -0.04 2.02 2.16 1i9rY1 GLN 42 HG2 0.08 -0.11 -0.37 -0.04 2.40 1.96 1i9rY1 GLN 42 HG3 0.04 0.26 -0.15 -0.04 2.39 2.50 1i9rY1 GLN 42 HE21 -0.04 -0.16 0.01 -0.04 6.97 6.74 1i9rY1 GLN 42 HE22 0.00 0.66 0.38 -0.04 7.69 8.69 1i9rY1 LYS 43 H 0.01 0.19 0.03 -0.55 8.42 8.09 1i9rY1 LYS 43 HA 0.03 0.13 0.82 -0.75 4.32 4.54 1i9rY1 LYS 43 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 1i9rY1 LYS 43 HB3 0.03 0.07 0.14 -0.04 1.79 2.00 1i9rY1 LYS 43 HG2 -0.00 -0.11 -0.11 -0.04 1.46 1.19 1i9rY1 LYS 43 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 1i9rY1 LYS 43 HD2 0.06 0.02 0.11 -0.04 1.69 1.84 1i9rY1 LYS 43 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 1i9rY1 LYS 43 HE2 0.05 -0.12 0.03 -0.04 2.99 2.91 1i9rY1 LYS 43 HE3 0.09 0.26 0.10 -0.04 2.99 3.40 1i9rY1 PRO 44 HA 0.03 0.05 0.48 -0.51 4.44 4.50 1i9rY1 PRO 44 HB2 0.03 0.02 0.03 -0.04 2.28 2.33 1i9rY1 PRO 44 HB3 0.04 0.01 0.10 -0.04 2.02 2.12 1i9rY1 PRO 44 HG2 0.05 0.04 0.09 -0.04 2.03 2.16 1i9rY1 PRO 44 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 1i9rY1 PRO 44 HD2 0.04 0.11 0.23 -0.04 3.68 4.02 1i9rY1 PRO 44 HD3 0.05 0.16 0.28 -0.04 3.65 4.11 1i9rY1 GLY 45 H 0.02 0.13 0.14 -0.55 8.43 8.17 1i9rY1 GLY 45 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 1i9rY1 GLY 45 HA3 0.01 0.09 0.48 -0.51 4.01 4.08 1i9rY1 GLN 46 H 0.02 0.28 -0.86 -0.55 8.47 7.36 1i9rY1 GLN 46 HA 0.01 0.14 0.81 -0.75 4.36 4.57 1i9rY1 GLN 46 HB2 0.01 -0.00 -0.06 -0.04 2.15 2.06 1i9rY1 GLN 46 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1i9rY1 GLN 46 HG2 0.01 -0.05 -0.19 -0.04 2.40 2.14 1i9rY1 GLN 46 HG3 0.02 -0.02 -0.15 -0.04 2.39 2.20 1i9rY1 GLN 46 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1i9rY1 GLN 46 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1i9rY1 PRO 47 HA -0.02 0.10 0.58 -0.51 4.44 4.59 1i9rY1 PRO 47 HB2 0.01 0.11 0.05 -0.04 2.28 2.40 1i9rY1 PRO 47 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.03 1i9rY1 PRO 47 HG2 0.01 0.05 0.04 -0.04 2.03 2.10 1i9rY1 PRO 47 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 1i9rY1 PRO 47 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1i9rY1 PRO 47 HD3 0.01 0.11 0.24 -0.04 3.65 3.96 1i9rY1 PRO 48 HA 0.09 0.20 0.45 -0.51 4.44 4.67 1i9rY1 PRO 48 HB2 0.18 -0.03 -0.11 -0.04 2.28 2.28 1i9rY1 PRO 48 HB3 0.18 -0.02 -0.05 -0.04 2.02 2.09 1i9rY1 PRO 48 HG2 -0.24 0.01 0.00 -0.04 2.03 1.76 1i9rY1 PRO 48 HG3 -0.11 0.06 0.01 -0.04 2.03 1.95 1i9rY1 PRO 48 HD2 -0.03 0.07 0.15 -0.04 3.68 3.82 1i9rY1 PRO 48 HD3 -0.08 0.12 0.21 -0.04 3.65 3.87 1i9rY1 LYS 49 H 0.10 0.56 0.38 -0.55 8.42 8.91 1i9rY1 LYS 49 HA 0.05 0.12 0.82 -0.75 4.32 4.56 1i9rY1 LYS 49 HB2 -0.00 0.06 0.03 -0.04 1.87 1.92 1i9rY1 LYS 49 HB3 -0.05 -0.08 0.10 -0.04 1.79 1.72 1i9rY1 LYS 49 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.46 1i9rY1 LYS 49 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.35 1i9rY1 LYS 49 HD2 -0.09 -0.07 -0.14 -0.04 1.69 1.35 1i9rY1 LYS 49 HD3 -0.09 -0.01 -0.60 -0.04 1.68 0.94 1i9rY1 LYS 49 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1i9rY1 LYS 49 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1i9rY1 LEU 50 H -0.01 0.14 0.09 -0.55 8.37 8.04 1i9rY1 LEU 50 HA -0.48 0.09 0.51 -0.75 4.35 3.72 1i9rY1 LEU 50 HB2 -0.23 0.01 0.02 -0.04 1.64 1.39 1i9rY1 LEU 50 HB3 -0.09 -0.01 0.11 -0.04 1.64 1.62 1i9rY1 LEU 50 HG -0.09 -0.03 -0.41 -0.04 1.64 1.06 1i9rY1 LEU 50 HD13 -0.26 -0.02 -0.29 -0.04 0.93 0.32 1i9rY1 LEU 50 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1i9rY1 LEU 51 H -0.18 0.62 0.41 -0.55 8.37 8.67 1i9rY1 LEU 51 HA -0.16 0.22 1.03 -0.75 4.35 4.69 1i9rY1 LEU 51 HB2 -0.05 0.03 0.00 -0.04 1.64 1.58 1i9rY1 LEU 51 HB3 -0.22 -0.03 -0.13 -0.04 1.64 1.22 1i9rY1 LEU 51 HG -0.31 0.07 -0.28 -0.04 1.64 1.08 1i9rY1 LEU 51 HD13 -0.13 -0.02 -0.16 -0.04 0.93 0.59 1i9rY1 LEU 51 HD23 -1.53 -0.01 -0.06 -0.04 0.89 -0.75 1i9rY1 ILE 52 H 0.05 0.31 0.26 -0.55 8.25 8.32 1i9rY1 ILE 52 HA 0.08 0.30 0.81 -0.75 4.18 4.62 1i9rY1 ILE 52 HB 0.26 -0.10 -0.06 -0.04 1.89 1.94 1i9rY1 ILE 52 HG12 0.08 0.07 -0.47 -0.04 1.49 1.13 1i9rY1 ILE 52 HG13 0.05 0.02 -0.86 -0.04 1.21 0.39 1i9rY1 ILE 52 HG23 0.21 0.01 -0.58 -0.04 0.93 0.53 1i9rY1 ILE 52 HD13 0.00 -0.00 -0.48 -0.04 0.88 0.36 1i9rY1 LYS 53 H 0.14 0.79 0.19 -0.55 8.42 8.99 1i9rY1 LYS 53 HA 0.32 0.09 0.94 -0.75 4.32 4.91 1i9rY1 LYS 53 HB2 0.25 -0.02 0.02 -0.04 1.87 2.08 1i9rY1 LYS 53 HB3 0.10 -0.01 -0.09 -0.04 1.79 1.75 1i9rY1 LYS 53 HG2 0.23 0.15 0.09 -0.04 1.46 1.88 1i9rY1 LYS 53 HG3 0.52 -0.02 -0.14 -0.04 1.46 1.77 1i9rY1 LYS 53 HD2 0.08 -0.05 -0.13 -0.04 1.69 1.55 1i9rY1 LYS 53 HD3 0.10 0.08 -0.15 -0.04 1.68 1.66 1i9rY1 LYS 53 HE2 0.27 -0.01 -0.06 -0.04 2.99 3.15 1i9rY1 LYS 53 HE3 0.10 -0.01 -0.06 -0.04 2.99 2.98 1i9rY1 TYR 54 H -0.16 0.15 0.12 -0.55 8.29 7.85 1i9rY1 TYR 54 HA -0.23 0.12 0.57 -0.75 4.56 4.27 1i9rY1 TYR 54 HB2 0.01 0.10 0.12 -0.04 3.06 3.26 1i9rY1 TYR 54 HB3 -0.04 -0.06 0.27 -0.04 2.98 3.10 1i9rY1 TYR 54 HD2 -0.10 -0.04 -0.22 -0.04 7.15 6.75 1i9rY1 TYR 54 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 1i9rY1 ALA 55 H -0.19 0.88 0.01 -0.55 8.40 8.56 1i9rY1 ALA 55 HA 0.09 -0.04 0.10 -0.75 4.34 3.74 1i9rY1 ALA 55 HB3 0.08 -0.00 -0.29 -0.04 1.41 1.16 1i9rY1 SER 56 H 0.12 0.61 -0.06 -0.55 8.46 8.58 1i9rY1 SER 56 HA 0.12 0.08 0.65 -0.75 4.49 4.58 1i9rY1 SER 56 HB2 0.07 0.16 0.34 -0.04 3.95 4.48 1i9rY1 SER 56 HB3 0.10 -0.10 -0.25 -0.04 3.93 3.64 1i9rY1 ASN 57 H 0.12 0.44 0.14 -0.55 8.53 8.68 1i9rY1 ASN 57 HA 0.05 0.19 1.09 -0.75 4.76 5.34 1i9rY1 ASN 57 HB2 0.08 -0.05 0.00 -0.04 2.88 2.88 1i9rY1 ASN 57 HB3 0.03 0.01 0.05 -0.04 2.79 2.83 1i9rY1 ASN 57 HD21 -0.06 0.00 0.03 -0.04 7.03 6.96 1i9rY1 ASN 57 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.65 1i9rY1 LEU 58 H 0.05 0.14 0.16 -0.55 8.37 8.17 1i9rY1 LEU 58 HA 0.05 0.08 0.39 -0.75 4.35 4.11 1i9rY1 LEU 58 HB2 0.04 -0.10 0.16 -0.04 1.64 1.70 1i9rY1 LEU 58 HB3 0.04 0.17 -0.04 -0.04 1.64 1.76 1i9rY1 LEU 58 HG 0.08 -0.08 -0.12 -0.04 1.64 1.48 1i9rY1 LEU 58 HD13 0.05 0.11 0.06 -0.04 0.93 1.12 1i9rY1 LEU 58 HD23 0.10 0.03 -0.24 -0.04 0.89 0.75 1i9rY1 GLU 59 H 0.01 0.70 0.27 -0.55 8.60 9.03 1i9rY1 GLU 59 HA 0.03 -0.02 0.33 -0.75 4.29 3.88 1i9rY1 GLU 59 HB2 -0.02 -0.11 -0.20 -0.04 2.09 1.71 1i9rY1 GLU 59 HB3 -0.04 0.14 -0.08 -0.04 1.99 1.97 1i9rY1 GLU 59 HG2 -0.03 0.06 -0.04 -0.04 2.34 2.28 1i9rY1 GLU 59 HG3 -0.01 0.21 -0.10 -0.04 2.34 2.40 1i9rY1 SER 60 H 0.01 0.06 0.13 -0.55 8.46 8.12 1i9rY1 SER 60 HA 0.01 0.12 0.56 -0.75 4.49 4.43 1i9rY1 SER 60 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 1i9rY1 SER 60 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1i9rY1 GLY 61 H 0.02 0.19 0.13 -0.55 8.43 8.21 1i9rY1 GLY 61 HA2 0.01 -0.05 0.31 -0.51 4.01 3.78 1i9rY1 GLY 61 HA3 0.01 0.16 0.75 -0.51 4.01 4.42 1i9rY1 VAL 62 H 0.00 0.27 -0.49 -0.55 8.24 7.48 1i9rY1 VAL 62 HA -0.01 0.04 0.34 -0.75 4.13 3.74 1i9rY1 VAL 62 HB 0.02 0.04 0.07 -0.04 2.12 2.21 1i9rY1 VAL 62 HG13 -0.05 0.03 -0.05 -0.04 0.97 0.86 1i9rY1 VAL 62 HG23 -0.09 0.03 0.10 -0.04 0.95 0.94 1i9rY1 PRO 63 HA 0.08 0.06 0.54 -0.51 4.44 4.61 1i9rY1 PRO 63 HB2 0.16 -0.13 0.05 -0.04 2.28 2.31 1i9rY1 PRO 63 HB3 0.08 0.02 0.13 -0.04 2.02 2.22 1i9rY1 PRO 63 HG2 0.25 -0.00 0.09 -0.04 2.03 2.32 1i9rY1 PRO 63 HG3 0.11 0.13 0.11 -0.04 2.03 2.34 1i9rY1 PRO 63 HD2 0.40 0.03 0.21 -0.04 3.68 4.28 1i9rY1 PRO 63 HD3 0.07 0.20 0.28 -0.04 3.65 4.16 1i9rY1 ALA 64 H 0.04 0.11 0.16 -0.55 8.40 8.17 1i9rY1 ALA 64 HA 0.05 0.22 0.27 -0.75 4.34 4.13 1i9rY1 ALA 64 HB3 0.00 -0.00 0.10 -0.04 1.41 1.48 1i9rY1 ARG 65 H -0.06 0.00 -0.33 -0.55 8.46 7.52 1i9rY1 ARG 65 HA -0.13 0.06 0.39 -0.75 4.34 3.91 1i9rY1 ARG 65 HB2 -0.45 -0.09 -0.03 -0.04 1.90 1.30 1i9rY1 ARG 65 HB3 -0.20 -0.01 0.10 -0.04 1.80 1.65 1i9rY1 ARG 65 HG2 -0.13 -0.03 0.02 -0.04 1.67 1.50 1i9rY1 ARG 65 HG3 -0.33 0.03 -0.01 -0.04 1.67 1.32 1i9rY1 ARG 65 HD2 -0.27 -0.01 -0.09 -0.04 3.22 2.81 1i9rY1 ARG 65 HD3 -0.14 0.06 -0.00 -0.04 3.22 3.10 1i9rY1 PHE 66 H -0.11 0.20 -0.22 -0.55 8.34 7.66 1i9rY1 PHE 66 HA -0.09 -0.01 0.32 -0.75 4.62 4.08 1i9rY1 PHE 66 HB2 -0.01 0.21 0.01 -0.04 3.15 3.32 1i9rY1 PHE 66 HB3 -0.03 -0.05 -0.17 -0.04 3.06 2.77 1i9rY1 PHE 66 HD2 -0.02 0.08 -0.03 -0.04 7.28 7.27 1i9rY1 PHE 66 HE2 0.09 0.00 -0.06 -0.04 7.38 7.37 1i9rY1 PHE 66 HZ 0.09 0.02 -0.06 -0.04 7.32 7.33 1i9rY1 SER 67 H -0.00 0.23 0.26 -0.55 8.46 8.39 1i9rY1 SER 67 HA 0.03 0.09 0.58 -0.75 4.49 4.44 1i9rY1 SER 67 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 1i9rY1 SER 67 HB3 -0.04 0.22 -0.33 -0.04 3.93 3.74 1i9rY1 GLY 68 H 0.03 0.33 0.22 -0.55 8.43 8.46 1i9rY1 GLY 68 HA2 -0.05 0.02 0.76 -0.51 4.01 4.23 1i9rY1 GLY 68 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 1i9rY1 SER 69 H 0.15 0.31 0.29 -0.55 8.46 8.67 1i9rY1 SER 69 HA 0.15 0.22 0.81 -0.75 4.49 4.92 1i9rY1 SER 69 HB2 0.06 0.04 0.11 -0.04 3.95 4.11 1i9rY1 SER 69 HB3 0.05 -0.05 -0.17 -0.04 3.93 3.72 1i9rY1 GLY 70 H 0.10 0.16 0.20 -0.55 8.43 8.34 1i9rY1 GLY 70 HA2 -0.11 0.01 0.38 -0.51 4.01 3.78 1i9rY1 GLY 70 HA3 -0.10 0.19 1.10 -0.51 4.01 4.69 1i9rY1 SER 71 H -0.89 0.60 0.29 -0.55 8.46 7.91 1i9rY1 SER 71 HA 0.28 0.01 0.39 -0.75 4.49 4.42 1i9rY1 SER 71 HB2 0.06 -0.01 0.05 -0.04 3.95 4.01 1i9rY1 SER 71 HB3 0.04 0.24 -0.21 -0.04 3.93 3.97 1i9rY1 GLY 72 H 0.14 0.15 0.15 -0.55 8.43 8.32 1i9rY1 GLY 72 HA2 -0.02 -0.02 0.53 -0.51 4.01 3.99 1i9rY1 GLY 72 HA3 -0.07 0.13 0.57 -0.51 4.01 4.13 1i9rY1 THR 73 H -0.16 0.23 0.35 -0.55 8.28 8.14 1i9rY1 THR 73 HA 0.04 0.26 1.16 -0.75 4.39 5.10 1i9rY1 THR 73 HB -0.04 0.18 0.16 -0.04 4.32 4.58 1i9rY1 THR 73 HG23 -0.07 0.04 -0.63 -0.04 1.22 0.52 1i9rY1 ASP 74 H -0.47 0.34 0.17 -0.55 8.40 7.88 1i9rY1 ASP 74 HA -0.08 0.38 1.13 -0.75 4.63 5.30 1i9rY1 ASP 74 HB2 -0.19 -0.06 0.15 -0.04 2.71 2.57 1i9rY1 ASP 74 HB3 -0.09 0.06 0.03 -0.04 2.70 2.66 1i9rY1 PHE 75 H 0.16 0.48 0.27 -0.55 8.34 8.70 1i9rY1 PHE 75 HA 0.15 0.19 1.04 -0.75 4.62 5.25 1i9rY1 PHE 75 HB2 0.06 -0.12 -0.12 -0.04 3.15 2.93 1i9rY1 PHE 75 HB3 0.32 0.20 0.01 -0.04 3.06 3.55 1i9rY1 PHE 75 HD2 0.03 0.12 -0.46 -0.04 7.28 6.92 1i9rY1 PHE 75 HE2 -0.01 0.12 -0.55 -0.04 7.38 6.89 1i9rY1 PHE 75 HZ -0.01 -0.14 -0.40 -0.04 7.32 6.73 1i9rY1 THR 76 H 0.39 0.78 0.41 -0.55 8.28 9.31 1i9rY1 THR 76 HA 0.29 0.32 1.07 -0.75 4.39 5.33 1i9rY1 THR 76 HB -0.01 0.05 0.07 -0.04 4.32 4.38 1i9rY1 THR 76 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.03 1i9rY1 LEU 77 H -0.40 0.54 0.27 -0.55 8.37 8.23 1i9rY1 LEU 77 HA -0.55 0.23 0.87 -0.75 4.35 4.15 1i9rY1 LEU 77 HB2 -3.41 -0.01 -0.14 -0.04 1.64 -1.96 1i9rY1 LEU 77 HB3 -1.54 -0.07 0.04 -0.04 1.64 0.03 1i9rY1 LEU 77 HG -0.72 -0.06 -0.15 -0.04 1.64 0.67 1i9rY1 LEU 77 HD13 -0.37 -0.01 -0.27 -0.04 0.93 0.24 1i9rY1 LEU 77 HD23 -0.19 0.03 -0.10 -0.04 0.89 0.60 1i9rY1 THR 78 H -0.20 0.83 0.30 -0.55 8.28 8.66 1i9rY1 THR 78 HA -0.25 0.21 1.10 -0.75 4.39 4.70 1i9rY1 THR 78 HB -0.14 0.02 0.03 -0.04 4.32 4.19 1i9rY1 THR 78 HG23 -0.10 -0.03 -0.30 -0.04 1.22 0.75 1i9rY1 ILE 79 H -0.26 0.37 0.23 -0.55 8.25 8.05 1i9rY1 ILE 79 HA -0.44 0.12 0.33 -0.75 4.18 3.44 1i9rY1 ILE 79 HB -0.31 -0.05 0.05 -0.04 1.89 1.55 1i9rY1 ILE 79 HG12 -0.50 -0.00 -0.15 -0.04 1.49 0.80 1i9rY1 ILE 79 HG13 -0.33 0.06 0.02 -0.04 1.21 0.92 1i9rY1 ILE 79 HG23 -0.51 -0.07 -0.23 -0.04 0.93 0.07 1i9rY1 ILE 79 HD13 -0.23 0.00 -0.07 -0.04 0.88 0.55 1i9rY1 SER 80 H -0.23 0.20 0.14 -0.55 8.46 8.03 1i9rY1 SER 80 HA -0.12 0.09 0.37 -0.75 4.49 4.07 1i9rY1 SER 80 HB2 -0.08 -0.02 0.01 -0.04 3.95 3.82 1i9rY1 SER 80 HB3 -0.09 0.10 0.10 -0.04 3.93 4.00 1i9rY1 SER 81 H -0.19 0.06 -0.37 -0.55 8.46 7.41 1i9rY1 SER 81 HA -0.10 0.16 0.03 -0.75 4.49 3.83 1i9rY1 SER 81 HB2 -0.07 0.01 -0.03 -0.04 3.95 3.82 1i9rY1 SER 81 HB3 -0.08 0.11 -0.20 -0.04 3.93 3.72 1i9rY1 VAL 82 H -0.15 0.86 0.10 -0.55 8.24 8.50 1i9rY1 VAL 82 HA -0.26 -0.04 0.34 -0.75 4.13 3.42 1i9rY1 VAL 82 HB -0.17 0.06 0.10 -0.04 2.12 2.08 1i9rY1 VAL 82 HG13 -0.68 -0.01 -0.30 -0.04 0.97 -0.07 1i9rY1 VAL 82 HG23 -0.24 0.05 -0.06 -0.04 0.95 0.67 1i9rY1 GLU 83 H -0.22 0.21 0.21 -0.55 8.60 8.26 1i9rY1 GLU 83 HA -0.04 0.22 0.85 -0.75 4.29 4.56 1i9rY1 GLU 83 HB2 -0.04 -0.12 0.06 -0.04 2.09 1.95 1i9rY1 GLU 83 HB3 -0.02 0.03 0.12 -0.04 1.99 2.08 1i9rY1 GLU 83 HG2 -0.08 0.21 -0.27 -0.04 2.34 2.16 1i9rY1 GLU 83 HG3 -0.12 -0.03 -0.05 -0.04 2.34 2.11 1i9rY1 PRO 84 HA 0.35 0.10 0.38 -0.51 4.44 4.77 1i9rY1 PRO 84 HB2 0.08 -0.03 0.13 -0.04 2.28 2.43 1i9rY1 PRO 84 HB3 0.12 0.09 0.10 -0.04 2.02 2.29 1i9rY1 PRO 84 HG2 0.06 0.06 0.11 -0.04 2.03 2.21 1i9rY1 PRO 84 HG3 0.11 0.09 0.11 -0.04 2.03 2.30 1i9rY1 PRO 84 HD2 0.03 0.09 0.22 -0.04 3.68 3.99 1i9rY1 PRO 84 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 1i9rY1 GLU 85 H 0.06 0.06 -0.19 -0.55 8.60 7.98 1i9rY1 GLU 85 HA 0.10 0.10 0.25 -0.75 4.29 3.99 1i9rY1 GLU 85 HB2 0.08 0.05 0.00 -0.04 2.09 2.18 1i9rY1 GLU 85 HB3 0.06 0.00 0.08 -0.04 1.99 2.09 1i9rY1 GLU 85 HG2 0.04 -0.04 0.02 -0.04 2.34 2.32 1i9rY1 GLU 85 HG3 0.06 -0.03 -0.04 -0.04 2.34 2.29 1i9rY1 ASP 86 H -0.01 0.29 -0.33 -0.55 8.40 7.81 1i9rY1 ASP 86 HA 0.19 0.02 0.24 -0.75 4.63 4.33 1i9rY1 ASP 86 HB2 -0.28 0.12 0.11 -0.04 2.71 2.61 1i9rY1 ASP 86 HB3 -0.08 -0.03 -0.02 -0.04 2.70 2.54 1i9rY1 PHE 87 H 0.06 0.40 -0.27 -0.55 8.34 7.98 1i9rY1 PHE 87 HA 0.13 0.05 0.62 -0.75 4.62 4.66 1i9rY1 PHE 87 HB2 0.06 0.08 0.18 -0.04 3.15 3.42 1i9rY1 PHE 87 HB3 0.07 -0.04 0.07 -0.04 3.06 3.12 1i9rY1 PHE 87 HD2 0.05 0.40 0.02 -0.04 7.28 7.71 1i9rY1 PHE 87 HE2 0.01 0.06 -0.16 -0.04 7.38 7.25 1i9rY1 PHE 87 HZ -0.00 -0.03 -0.17 -0.04 7.32 7.08 1i9rY1 ALA 88 H 0.36 0.26 0.43 -0.55 8.40 8.90 1i9rY1 ALA 88 HA 0.13 0.03 0.45 -0.75 4.34 4.20 1i9rY1 ALA 88 HB3 -0.01 0.09 -0.11 -0.04 1.41 1.33 1i9rY1 THR 89 H -0.04 0.61 0.35 -0.55 8.28 8.65 1i9rY1 THR 89 HA 0.15 0.29 1.29 -0.75 4.39 5.36 1i9rY1 THR 89 HB 0.01 0.09 0.14 -0.04 4.32 4.51 1i9rY1 THR 89 HG23 -0.26 -0.04 -0.18 -0.04 1.22 0.70 1i9rY1 TYR 90 H 0.22 0.60 0.38 -0.55 8.29 8.93 1i9rY1 TYR 90 HA 0.04 0.28 1.29 -0.75 4.56 5.41 1i9rY1 TYR 90 HB2 0.10 -0.05 0.06 -0.04 3.06 3.13 1i9rY1 TYR 90 HB3 0.25 0.03 -0.05 -0.04 2.98 3.16 1i9rY1 TYR 90 HD2 0.07 -0.00 -0.21 -0.04 7.15 6.97 1i9rY1 TYR 90 HE2 0.12 0.02 -0.12 -0.04 6.85 6.83 1i9rY1 TYR 91 H 0.37 0.56 0.31 -0.55 8.29 8.99 1i9rY1 TYR 91 HA 0.24 0.11 1.03 -0.75 4.56 5.19 1i9rY1 TYR 91 HB2 0.18 -0.05 0.03 -0.04 3.06 3.18 1i9rY1 TYR 91 HB3 0.22 0.04 -0.01 -0.04 2.98 3.18 1i9rY1 TYR 91 HD2 0.04 0.07 -0.19 -0.04 7.15 7.03 1i9rY1 TYR 91 HE2 -0.02 0.13 -0.15 -0.04 6.85 6.77 1i9rY1 CYS 92 H 0.12 0.09 0.23 -0.55 8.50 8.40 1i9rY1 CYS 92 HA -0.47 0.28 0.92 -0.75 4.58 4.57 1i9rY1 CYS 92 HB2 -1.45 0.01 -0.06 -0.04 2.97 1.43 1i9rY1 CYS 92 HB3 -1.68 0.03 -0.11 -0.04 2.97 1.18 1i9rY1 GLN 93 H -0.22 0.63 0.36 -0.55 8.47 8.70 1i9rY1 GLN 93 HA -0.20 0.14 0.73 -0.75 4.36 4.28 1i9rY1 GLN 93 HB2 -0.70 -0.02 -0.10 -0.04 2.15 1.29 1i9rY1 GLN 93 HB3 -0.18 -0.03 -0.15 -0.04 2.02 1.62 1i9rY1 GLN 93 HG2 -0.16 0.23 -0.35 -0.04 2.40 2.08 1i9rY1 GLN 93 HG3 -0.97 -0.09 -0.24 -0.04 2.39 1.05 1i9rY1 GLN 93 HE21 -0.10 -0.09 -0.09 -0.04 6.97 6.64 1i9rY1 GLN 93 HE22 -0.26 -0.01 -0.06 -0.04 7.69 7.31 1i9rY1 HIS 94 H -0.07 0.28 0.21 -0.55 8.41 8.29 1i9rY1 HIS 94 HA -0.16 0.35 0.92 -0.75 4.63 4.98 1i9rY1 HIS 94 HB2 -0.00 0.00 0.24 -0.04 3.26 3.46 1i9rY1 HIS 94 HB3 -0.11 -0.02 0.09 -0.04 3.20 3.12 1i9rY1 HIS 94 HD2 0.03 0.05 0.03 -0.04 6.97 7.03 1i9rY1 HIS 94 HE1 -0.01 0.45 0.16 -0.04 7.75 8.30 1i9rY1 SER 95 H -0.00 0.11 0.30 -0.55 8.46 8.32 1i9rY1 SER 95 HA -0.18 0.12 0.43 -0.75 4.49 4.11 1i9rY1 SER 95 HB2 0.03 -0.00 0.16 -0.04 3.95 4.10 1i9rY1 SER 95 HB3 0.12 0.13 -0.10 -0.04 3.93 4.04 1i9rY1 TRP 96 H -0.51 0.06 0.23 -0.55 7.97 7.19 1i9rY1 TRP 96 HA -0.32 0.09 0.54 -0.75 4.62 4.18 1i9rY1 TRP 96 HB2 -0.06 -0.05 0.20 -0.04 3.23 3.27 1i9rY1 TRP 96 HB3 -0.17 0.02 0.06 -0.04 3.23 3.10 1i9rY1 TRP 96 HD1 -0.04 0.01 -0.20 -0.04 7.22 6.94 1i9rY1 TRP 96 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.10 1i9rY1 TRP 96 HE3 0.02 0.05 0.08 -0.04 7.59 7.69 1i9rY1 TRP 96 HZ2 -0.00 0.00 -0.07 -0.04 7.44 7.32 1i9rY1 TRP 96 HZ3 0.18 -0.09 -0.44 -0.04 7.13 6.74 1i9rY1 TRP 96 HH2 0.05 -0.04 -0.27 -0.04 7.19 6.89 1i9rY1 GLU 97 H -0.31 0.11 -0.09 -0.55 8.60 7.77 1i9rY1 GLU 97 HA -0.17 0.14 0.33 -0.75 4.29 3.83 1i9rY1 GLU 97 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 1i9rY1 GLU 97 HB3 0.06 0.05 -0.18 -0.04 1.99 1.88 1i9rY1 GLU 97 HG2 0.14 -0.13 -0.27 -0.04 2.34 2.04 1i9rY1 GLU 97 HG3 0.06 0.37 -0.28 -0.04 2.34 2.45 1i9rY1 ILE 98 H -0.04 0.16 0.10 -0.55 8.25 7.92 1i9rY1 ILE 98 HA -0.02 0.12 0.79 -0.75 4.18 4.31 1i9rY1 ILE 98 HB -0.02 -0.02 0.14 -0.04 1.89 1.95 1i9rY1 ILE 98 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.45 1i9rY1 ILE 98 HG13 -0.05 -0.03 -0.03 -0.04 1.21 1.06 1i9rY1 ILE 98 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1i9rY1 ILE 98 HD13 -0.02 0.00 0.01 -0.04 0.88 0.82 1i9rY1 PRO 99 HA 0.01 0.03 0.43 -0.51 4.44 4.40 1i9rY1 PRO 99 HB2 0.04 0.16 0.03 -0.04 2.28 2.47 1i9rY1 PRO 99 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 1i9rY1 PRO 99 HG2 0.06 0.04 -0.02 -0.04 2.03 2.07 1i9rY1 PRO 99 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1i9rY1 PRO 99 HD2 0.08 0.00 0.14 -0.04 3.68 3.86 1i9rY1 PRO 99 HD3 0.04 0.12 0.35 -0.04 3.65 4.12 1i9rY1 PRO 100 HA 0.14 -0.03 0.44 -0.51 4.44 4.48 1i9rY1 PRO 100 HB2 -0.15 0.04 -0.06 -0.04 2.28 2.06 1i9rY1 PRO 100 HB3 -0.06 0.04 0.13 -0.04 2.02 2.09 1i9rY1 PRO 100 HG2 -0.03 0.01 0.05 -0.04 2.03 2.03 1i9rY1 PRO 100 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1i9rY1 PRO 100 HD2 0.01 0.05 0.24 -0.04 3.68 3.93 1i9rY1 PRO 100 HD3 -0.02 0.11 0.21 -0.04 3.65 3.91 1i9rY1 THR 101 H 0.12 0.09 0.19 -0.55 8.28 8.13 1i9rY1 THR 101 HA 0.01 0.16 0.90 -0.75 4.39 4.71 1i9rY1 THR 101 HB -0.04 0.05 0.03 -0.04 4.32 4.32 1i9rY1 THR 101 HG23 0.05 0.09 -0.28 -0.04 1.22 1.03 1i9rY1 PHE 102 H 0.25 0.16 0.16 -0.55 8.34 8.35 1i9rY1 PHE 102 HA -0.08 0.12 0.79 -0.75 4.62 4.70 1i9rY1 PHE 102 HB2 -0.15 0.02 0.10 -0.04 3.15 3.08 1i9rY1 PHE 102 HB3 -0.11 0.05 0.10 -0.04 3.06 3.06 1i9rY1 PHE 102 HD2 -0.18 -0.01 -0.08 -0.04 7.28 6.97 1i9rY1 PHE 102 HE2 -0.53 0.00 -0.11 -0.04 7.38 6.70 1i9rY1 PHE 102 HZ -0.28 -0.00 -0.09 -0.04 7.32 6.90 1i9rY1 GLY 103 H 0.18 0.46 0.35 -0.55 8.43 8.87 1i9rY1 GLY 103 HA2 0.05 0.25 0.66 -0.51 4.01 4.46 1i9rY1 GLY 103 HA3 0.09 -0.13 0.38 -0.51 4.01 3.84 1i9rY1 GLY 104 H 0.09 0.06 0.25 -0.55 8.43 8.29 1i9rY1 GLY 104 HA2 0.12 0.09 0.43 -0.51 4.01 4.14 1i9rY1 GLY 104 HA3 0.09 0.00 0.43 -0.51 4.01 4.02 1i9rY1 GLY 105 H 0.13 -0.10 -0.14 -0.55 8.43 7.77 1i9rY1 GLY 105 HA2 -0.31 0.17 0.28 -0.51 4.01 3.64 1i9rY1 GLY 105 HA3 -0.11 0.22 0.88 -0.51 4.01 4.49 1i9rY1 THR 106 H -0.09 0.27 0.27 -0.55 8.28 8.18 1i9rY1 THR 106 HA 0.05 0.32 0.85 -0.75 4.39 4.86 1i9rY1 THR 106 HB 0.14 -0.08 0.09 -0.04 4.32 4.42 1i9rY1 THR 106 HG23 0.06 -0.05 -0.32 -0.04 1.22 0.87 1i9rY1 LYS 107 H 0.06 0.78 0.46 -0.55 8.42 9.17 1i9rY1 LYS 107 HA 0.11 0.15 1.03 -0.75 4.32 4.86 1i9rY1 LYS 107 HB2 0.06 0.01 0.05 -0.04 1.87 1.95 1i9rY1 LYS 107 HB3 0.07 -0.05 0.21 -0.04 1.79 1.98 1i9rY1 LYS 107 HG2 0.12 -0.12 -0.19 -0.04 1.46 1.23 1i9rY1 LYS 107 HG3 0.14 0.12 -0.13 -0.04 1.46 1.54 1i9rY1 LYS 107 HD2 0.10 0.03 -0.08 -0.04 1.69 1.70 1i9rY1 LYS 107 HD3 0.07 0.01 -0.05 -0.04 1.68 1.67 1i9rY1 LYS 107 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.94 1i9rY1 LYS 107 HE3 0.16 -0.04 -0.07 -0.04 2.99 2.99 1i9rY1 LEU 108 H 0.23 0.93 0.40 -0.55 8.37 9.38 1i9rY1 LEU 108 HA 0.14 0.24 1.03 -0.75 4.35 5.00 1i9rY1 LEU 108 HB2 0.09 -0.04 0.07 -0.04 1.64 1.72 1i9rY1 LEU 108 HB3 0.29 -0.17 0.39 -0.04 1.64 2.11 1i9rY1 LEU 108 HG 0.17 0.08 -0.11 -0.04 1.64 1.75 1i9rY1 LEU 108 HD13 -0.03 0.03 -0.05 -0.04 0.93 0.83 1i9rY1 LEU 108 HD23 -0.23 -0.01 -0.13 -0.04 0.89 0.48 1i9rY1 GLU 109 H 0.17 0.29 -0.08 -0.55 8.60 8.43 1i9rY1 GLU 109 HA 0.12 0.07 0.52 -0.75 4.29 4.25 1i9rY1 GLU 109 HB2 0.14 -0.05 -0.09 -0.04 2.09 2.06 1i9rY1 GLU 109 HB3 0.16 -0.05 -0.18 -0.04 1.99 1.88 1i9rY1 GLU 109 HG2 0.15 -0.06 0.08 -0.04 2.34 2.46 1i9rY1 GLU 109 HG3 0.24 -0.05 -0.03 -0.04 2.34 2.47 1i9rY1 ILE 110 H -0.14 0.08 0.12 -0.55 8.25 7.76 1i9rY1 ILE 110 HA -0.31 0.30 0.76 -0.75 4.18 4.17 1i9rY1 ILE 110 HB -0.32 -0.04 0.14 -0.04 1.89 1.63 1i9rY1 ILE 110 HG12 -2.43 0.06 -0.03 -0.04 1.49 -0.96 1i9rY1 ILE 110 HG13 -0.63 -0.11 0.07 -0.04 1.21 0.50 1i9rY1 ILE 110 HG23 -0.28 0.11 -0.07 -0.04 0.93 0.65 1i9rY1 ILE 110 HD13 -0.46 0.00 -0.01 -0.04 0.88 0.37 1i9rY1 LYS 111 H 0.07 0.40 -0.16 -0.55 8.42 8.18 1i9rY1 LYS 111 HA 0.06 -0.01 0.20 -0.75 4.32 3.81 1i9rY1 LYS 111 HB2 0.06 -0.11 -0.38 -0.04 1.87 1.40 1i9rY1 LYS 111 HB3 -0.00 -0.00 -0.25 -0.04 1.79 1.49 1i9rY1 LYS 111 HG2 0.04 -0.04 -0.06 -0.04 1.46 1.37 1i9rY1 LYS 111 HG3 0.09 0.07 -0.12 -0.04 1.46 1.45 1i9rY1 LYS 111 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.57 1i9rY1 LYS 111 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1i9rY1 LYS 111 HE2 0.05 0.25 0.16 -0.04 2.99 3.41 1i9rY1 LYS 111 HE3 0.04 -0.15 0.16 -0.04 2.99 3.01 1i9rY1 ARG 112 H -0.24 0.23 0.09 -0.55 8.46 7.99 1i9rY1 ARG 112 HA -0.19 -0.03 0.32 -0.75 4.34 3.69 1i9rY1 ARG 112 HB2 -0.30 0.02 0.06 -0.04 1.90 1.63 1i9rY1 ARG 112 HB3 -0.32 0.17 0.01 -0.04 1.80 1.63 1i9rY1 ARG 112 HG2 -0.67 0.21 -0.00 -0.04 1.67 1.17 1i9rY1 ARG 112 HG3 -1.76 -0.22 -0.07 -0.04 1.67 -0.41 1i9rY1 ARG 112 HD2 -0.87 -0.20 -0.15 -0.04 3.22 1.96 1i9rY1 ARG 112 HD3 -0.56 0.25 -0.56 -0.04 3.22 2.30 1i9rY1 THR 113 H -0.12 0.09 0.09 -0.55 8.28 7.80 1i9rY1 THR 113 HA -0.02 -0.06 0.38 -0.75 4.39 3.94 1i9rY1 THR 113 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1i9rY1 THR 113 HG23 -0.02 -0.02 0.06 -0.04 1.22 1.20 1i9rY1 VAL 114 H 0.09 -0.03 0.17 -0.55 8.24 7.92 1i9rY1 VAL 114 HA 0.36 0.12 0.24 -0.75 4.13 4.10 1i9rY1 VAL 114 HB 0.11 -0.06 0.07 -0.04 2.12 2.20 1i9rY1 VAL 114 HG13 0.20 0.03 -0.14 -0.04 0.97 1.01 1i9rY1 VAL 114 HG23 0.15 -0.01 0.10 -0.04 0.95 1.14 1i9rY1 ALA 115 H 0.29 0.57 0.26 -0.55 8.40 8.98 1i9rY1 ALA 115 HA 0.08 0.02 0.71 -0.75 4.34 4.39 1i9rY1 ALA 115 HB3 0.10 0.04 -0.07 -0.04 1.41 1.44 1i9rY1 ALA 116 H 0.04 0.12 0.13 -0.55 8.40 8.14 1i9rY1 ALA 116 HA -0.16 -0.05 0.61 -0.75 4.34 3.99 1i9rY1 ALA 116 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 1i9rY1 PRO 117 HA 0.07 0.46 0.55 -0.51 4.44 5.01 1i9rY1 PRO 117 HB2 -0.11 -0.07 -0.22 -0.04 2.28 1.83 1i9rY1 PRO 117 HB3 -0.14 0.00 -0.13 -0.04 2.02 1.71 1i9rY1 PRO 117 HG2 -0.22 -0.01 -0.06 -0.04 2.03 1.69 1i9rY1 PRO 117 HG3 -0.46 0.02 -0.07 -0.04 2.03 1.48 1i9rY1 PRO 117 HD2 -0.23 0.02 0.20 -0.04 3.68 3.63 1i9rY1 PRO 117 HD3 -0.80 0.07 0.19 -0.04 3.65 3.07 1i9rY1 SER 118 H 0.07 0.53 0.16 -0.55 8.46 8.67 1i9rY1 SER 118 HA -0.19 0.13 0.84 -0.75 4.49 4.52 1i9rY1 SER 118 HB2 -0.34 0.02 0.03 -0.04 3.95 3.61 1i9rY1 SER 118 HB3 -0.05 0.03 0.04 -0.04 3.93 3.90 1i9rY1 VAL 119 H -0.28 0.16 0.09 -0.55 8.24 7.65 1i9rY1 VAL 119 HA -0.07 0.43 0.92 -0.75 4.13 4.66 1i9rY1 VAL 119 HB -0.10 -0.06 -0.09 -0.04 2.12 1.82 1i9rY1 VAL 119 HG13 -0.16 0.01 -0.10 -0.04 0.97 0.68 1i9rY1 VAL 119 HG23 -0.16 -0.00 -0.23 -0.04 0.95 0.51 1i9rY1 PHE 120 H 0.23 0.30 0.33 -0.55 8.34 8.65 1i9rY1 PHE 120 HA -0.07 0.12 0.73 -0.75 4.62 4.64 1i9rY1 PHE 120 HB2 0.10 -0.04 0.04 -0.04 3.15 3.22 1i9rY1 PHE 120 HB3 -0.24 0.01 0.01 -0.04 3.06 2.80 1i9rY1 PHE 120 HD2 0.01 0.09 0.02 -0.04 7.28 7.36 1i9rY1 PHE 120 HE2 0.03 -0.03 0.00 -0.04 7.38 7.34 1i9rY1 PHE 120 HZ 0.03 -0.03 -0.05 -0.04 7.32 7.23 1i9rY1 ILE 121 H -0.01 0.21 0.11 -0.55 8.25 8.01 1i9rY1 ILE 121 HA 0.24 0.23 1.10 -0.75 4.18 4.99 1i9rY1 ILE 121 HB 0.10 -0.03 -0.08 -0.04 1.89 1.84 1i9rY1 ILE 121 HG12 0.42 -0.03 -0.43 -0.04 1.49 1.41 1i9rY1 ILE 121 HG13 0.41 0.08 -0.20 -0.04 1.21 1.45 1i9rY1 ILE 121 HG23 0.12 -0.00 -0.11 -0.04 0.93 0.90 1i9rY1 ILE 121 HD13 0.41 -0.03 -0.14 -0.04 0.88 1.08 1i9rY1 PHE 122 H 0.47 0.92 0.35 -0.55 8.34 9.52 1i9rY1 PHE 122 HA -0.06 0.20 0.92 -0.75 4.62 4.93 1i9rY1 PHE 122 HB2 0.03 -0.05 0.17 -0.04 3.15 3.25 1i9rY1 PHE 122 HB3 -0.03 0.02 0.02 -0.04 3.06 3.03 1i9rY1 PHE 122 HD2 0.03 0.11 -0.05 -0.04 7.28 7.33 1i9rY1 PHE 122 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 1i9rY1 PHE 122 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.02 1i9rY1 PRO 123 HA -0.08 0.09 0.59 -0.51 4.44 4.53 1i9rY1 PRO 123 HB2 -0.33 0.05 -0.11 -0.04 2.28 1.86 1i9rY1 PRO 123 HB3 -2.07 0.00 -0.06 -0.04 2.02 -0.15 1i9rY1 PRO 123 HG2 -0.41 0.03 0.02 -0.04 2.03 1.63 1i9rY1 PRO 123 HG3 -1.01 0.06 -0.04 -0.04 2.03 1.00 1i9rY1 PRO 123 HD2 -0.11 0.06 0.19 -0.04 3.68 3.78 1i9rY1 PRO 123 HD3 -0.20 0.23 0.28 -0.04 3.65 3.91 1i9rY1 PRO 124 HA -0.12 0.01 0.34 -0.51 4.44 4.16 1i9rY1 PRO 124 HB2 -0.12 0.02 -0.04 -0.04 2.28 2.09 1i9rY1 PRO 124 HB3 -0.25 0.02 -0.03 -0.04 2.02 1.73 1i9rY1 PRO 124 HG2 -1.85 0.04 -0.10 -0.04 2.03 0.07 1i9rY1 PRO 124 HG3 -0.59 -0.01 -0.25 -0.04 2.03 1.13 1i9rY1 PRO 124 HD2 -0.03 0.11 0.04 -0.04 3.68 3.76 1i9rY1 PRO 124 HD3 -0.17 0.13 0.08 -0.04 3.65 3.64 1i9rY1 SER 125 H -0.05 0.14 0.12 -0.55 8.46 8.12 1i9rY1 SER 125 HA -0.01 0.12 0.50 -0.75 4.49 4.35 1i9rY1 SER 125 HB2 -0.02 -0.24 0.06 -0.04 3.95 3.71 1i9rY1 SER 125 HB3 -0.02 0.11 0.13 -0.04 3.93 4.11 1i9rY1 ASP 126 H 0.00 0.22 0.26 -0.55 8.40 8.34 1i9rY1 ASP 126 HA 0.03 0.11 0.38 -0.75 4.63 4.39 1i9rY1 ASP 126 HB2 0.01 -0.04 0.20 -0.04 2.71 2.83 1i9rY1 ASP 126 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 1i9rY1 GLU 127 H -0.00 0.08 -0.23 -0.55 8.60 7.90 1i9rY1 GLU 127 HA 0.00 0.09 0.30 -0.75 4.29 3.92 1i9rY1 GLU 127 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1i9rY1 GLU 127 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 1i9rY1 GLU 127 HG2 -0.01 0.04 -0.31 -0.04 2.34 2.02 1i9rY1 GLU 127 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 1i9rY1 GLN 128 H -0.02 0.20 -0.40 -0.55 8.47 7.71 1i9rY1 GLN 128 HA -0.02 0.08 0.49 -0.75 4.36 4.15 1i9rY1 GLN 128 HB2 -0.03 -0.10 0.10 -0.04 2.15 2.07 1i9rY1 GLN 128 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 1i9rY1 GLN 128 HG2 -0.04 0.02 0.10 -0.04 2.40 2.44 1i9rY1 GLN 128 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.32 1i9rY1 GLN 128 HE21 -0.09 -0.15 -0.28 -0.04 6.97 6.41 1i9rY1 GLN 128 HE22 -0.06 0.01 -0.22 -0.04 7.69 7.38 1i9rY1 LEU 129 H -0.00 0.51 -0.18 -0.55 8.37 8.15 1i9rY1 LEU 129 HA 0.00 0.14 0.51 -0.75 4.35 4.25 1i9rY1 LEU 129 HB2 0.03 0.19 0.15 -0.04 1.64 1.97 1i9rY1 LEU 129 HB3 0.06 -0.06 0.02 -0.04 1.64 1.62 1i9rY1 LEU 129 HG -0.02 -0.02 -0.13 -0.04 1.64 1.43 1i9rY1 LEU 129 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 1i9rY1 LEU 129 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 1i9rY1 LYS 130 H 0.00 0.36 -0.35 -0.55 8.42 7.88 1i9rY1 LYS 130 HA 0.01 0.03 0.41 -0.75 4.32 4.02 1i9rY1 LYS 130 HB2 0.00 0.07 0.12 -0.04 1.87 2.02 1i9rY1 LYS 130 HB3 0.00 0.04 0.11 -0.04 1.79 1.89 1i9rY1 LYS 130 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1i9rY1 LYS 130 HG3 0.00 -0.02 0.10 -0.04 1.46 1.51 1i9rY1 LYS 130 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 1i9rY1 LYS 130 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1i9rY1 LYS 130 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1i9rY1 LYS 130 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1i9rY1 SER 131 H -0.00 0.12 -1.30 -0.55 8.46 6.73 1i9rY1 SER 131 HA -0.00 0.17 0.78 -0.75 4.49 4.68 1i9rY1 SER 131 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 1i9rY1 SER 131 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1i9rY1 GLY 132 H 0.01 0.48 0.02 -0.55 8.43 8.40 1i9rY1 GLY 132 HA2 0.01 -0.02 0.41 -0.51 4.01 3.90 1i9rY1 GLY 132 HA3 0.00 0.09 0.44 -0.51 4.01 4.04 1i9rY1 THR 133 H -0.01 0.26 -0.55 -0.55 8.28 7.42 1i9rY1 THR 133 HA -0.02 0.06 1.16 -0.75 4.39 4.83 1i9rY1 THR 133 HB -0.04 -0.02 -0.11 -0.04 4.32 4.10 1i9rY1 THR 133 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1i9rY1 ALA 134 H -0.07 0.62 0.15 -0.55 8.40 8.56 1i9rY1 ALA 134 HA -0.18 0.15 0.77 -0.75 4.34 4.32 1i9rY1 ALA 134 HB3 -0.31 -0.01 -0.18 -0.04 1.41 0.87 1i9rY1 SER 135 H -0.18 0.22 0.04 -0.55 8.46 7.99 1i9rY1 SER 135 HA -0.20 0.10 1.07 -0.75 4.49 4.71 1i9rY1 SER 135 HB2 -0.09 0.14 -0.07 -0.04 3.95 3.88 1i9rY1 SER 135 HB3 -0.10 -0.01 -0.06 -0.04 3.93 3.72 1i9rY1 VAL 136 H -0.26 0.34 0.09 -0.55 8.24 7.86 1i9rY1 VAL 136 HA -0.01 0.19 0.96 -0.75 4.13 4.51 1i9rY1 VAL 136 HB -0.00 -0.05 -0.00 -0.04 2.12 2.03 1i9rY1 VAL 136 HG13 -0.44 -0.05 0.00 -0.04 0.97 0.44 1i9rY1 VAL 136 HG23 0.63 0.09 -0.28 -0.04 0.95 1.35 1i9rY1 VAL 137 H 0.17 0.34 0.21 -0.55 8.24 8.41 1i9rY1 VAL 137 HA 0.30 0.19 1.07 -0.75 4.13 4.94 1i9rY1 VAL 137 HB 0.05 -0.04 0.10 -0.04 2.12 2.20 1i9rY1 VAL 137 HG13 0.09 0.00 -0.37 -0.04 0.97 0.65 1i9rY1 VAL 137 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 1i9rY1 CYS 138 H 0.43 0.74 0.41 -0.55 8.50 9.53 1i9rY1 CYS 138 HA 0.24 0.14 0.82 -0.75 4.58 5.02 1i9rY1 CYS 138 HB2 -0.24 -0.04 -0.03 -0.04 2.97 2.62 1i9rY1 CYS 138 HB3 0.06 0.12 0.17 -0.04 2.97 3.28 1i9rY1 LEU 139 H 0.23 0.36 0.28 -0.55 8.37 8.70 1i9rY1 LEU 139 HA 0.17 0.18 1.00 -0.75 4.35 4.94 1i9rY1 LEU 139 HB2 0.18 0.04 -0.05 -0.04 1.64 1.77 1i9rY1 LEU 139 HB3 0.44 0.07 0.05 -0.04 1.64 2.16 1i9rY1 LEU 139 HG 0.40 -0.04 -0.42 -0.04 1.64 1.54 1i9rY1 LEU 139 HD13 0.15 0.03 -0.18 -0.04 0.93 0.89 1i9rY1 LEU 139 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.83 1i9rY1 LEU 140 H 0.14 0.41 0.15 -0.55 8.37 8.52 1i9rY1 LEU 140 HA 0.06 0.15 0.51 -0.75 4.35 4.32 1i9rY1 LEU 140 HB2 -0.04 -0.11 0.14 -0.04 1.64 1.59 1i9rY1 LEU 140 HB3 -0.27 0.05 -0.10 -0.04 1.64 1.28 1i9rY1 LEU 140 HG -0.15 0.03 -0.20 -0.04 1.64 1.27 1i9rY1 LEU 140 HD13 -0.07 -0.06 -0.23 -0.04 0.93 0.53 1i9rY1 LEU 140 HD23 -0.38 0.01 -0.16 -0.04 0.89 0.32 1i9rY1 ASN 141 H 0.30 0.79 0.24 -0.55 8.53 9.31 1i9rY1 ASN 141 HA 0.25 0.10 0.89 -0.75 4.76 5.25 1i9rY1 ASN 141 HB2 0.38 0.04 0.07 -0.04 2.88 3.32 1i9rY1 ASN 141 HB3 0.31 0.01 0.04 -0.04 2.79 3.11 1i9rY1 ASN 141 HD21 0.05 -0.03 -0.01 -0.04 7.03 6.99 1i9rY1 ASN 141 HD22 0.10 0.02 -0.03 -0.04 7.74 7.79 1i9rY1 ASN 142 H 0.11 0.04 0.20 -0.55 8.53 8.33 1i9rY1 ASN 142 HA -0.03 0.27 0.32 -0.75 4.76 4.56 1i9rY1 ASN 142 HB2 0.07 -0.00 -0.08 -0.04 2.88 2.83 1i9rY1 ASN 142 HB3 0.02 0.01 0.06 -0.04 2.79 2.84 1i9rY1 ASN 142 HD21 -0.02 -0.08 0.02 -0.04 7.03 6.91 1i9rY1 ASN 142 HD22 -0.05 0.07 -0.03 -0.04 7.74 7.70 1i9rY1 PHE 143 H -0.22 0.53 -0.03 -0.55 8.34 8.06 1i9rY1 PHE 143 HA 0.03 0.34 0.66 -0.75 4.62 4.89 1i9rY1 PHE 143 HB2 -0.21 0.02 0.01 -0.04 3.15 2.94 1i9rY1 PHE 143 HB3 -0.09 -0.07 -0.25 -0.04 3.06 2.61 1i9rY1 PHE 143 HD2 0.18 0.17 -0.38 -0.04 7.28 7.21 1i9rY1 PHE 143 HE2 0.08 -0.15 -0.06 -0.04 7.38 7.21 1i9rY1 PHE 143 HZ 0.06 -0.03 -0.16 -0.04 7.32 7.15 1i9rY1 TYR 144 H 0.48 0.50 0.23 -0.55 8.29 8.96 1i9rY1 TYR 144 HA 0.36 -0.12 0.17 -0.75 4.56 4.23 1i9rY1 TYR 144 HB2 -0.05 0.07 0.06 -0.04 3.06 3.10 1i9rY1 TYR 144 HB3 0.07 0.07 -0.17 -0.04 2.98 2.92 1i9rY1 TYR 144 HD2 -0.04 -0.05 -0.29 -0.04 7.15 6.74 1i9rY1 TYR 144 HE2 0.04 -0.05 -0.03 -0.04 6.85 6.77 1i9rY1 PRO 145 HA -1.69 0.15 0.31 -0.51 4.44 2.70 1i9rY1 PRO 145 HB2 -0.21 -0.13 0.01 -0.04 2.28 1.91 1i9rY1 PRO 145 HB3 -0.36 0.04 0.15 -0.04 2.02 1.80 1i9rY1 PRO 145 HG2 -0.12 0.01 0.12 -0.04 2.03 2.00 1i9rY1 PRO 145 HG3 -0.03 0.09 0.12 -0.04 2.03 2.17 1i9rY1 PRO 145 HD2 -0.05 0.02 0.21 -0.04 3.68 3.83 1i9rY1 PRO 145 HD3 0.23 0.13 0.43 -0.04 3.65 4.41 1i9rY1 ARG 146 H -0.22 0.14 0.09 -0.55 8.46 7.92 1i9rY1 ARG 146 HA 0.09 0.15 0.43 -0.75 4.34 4.25 1i9rY1 ARG 146 HB2 -1.14 0.01 0.05 -0.04 1.90 0.79 1i9rY1 ARG 146 HB3 -0.32 -0.01 0.00 -0.04 1.80 1.43 1i9rY1 ARG 146 HG2 -0.27 0.00 0.09 -0.04 1.67 1.45 1i9rY1 ARG 146 HG3 -1.28 0.03 -0.00 -0.04 1.67 0.38 1i9rY1 ARG 146 HD2 -0.30 0.00 -0.07 -0.04 3.22 2.82 1i9rY1 ARG 146 HD3 -0.17 -0.02 -0.14 -0.04 3.22 2.85 1i9rY1 GLU 147 H -0.10 0.01 -0.22 -0.55 8.60 7.74 1i9rY1 GLU 147 HA -0.05 0.04 0.45 -0.75 4.29 3.98 1i9rY1 GLU 147 HB2 -0.14 -0.02 0.10 -0.04 2.09 1.98 1i9rY1 GLU 147 HB3 -0.09 0.02 -0.02 -0.04 1.99 1.87 1i9rY1 GLU 147 HG2 -0.06 0.04 0.01 -0.04 2.34 2.28 1i9rY1 GLU 147 HG3 -0.06 0.03 -0.02 -0.04 2.34 2.25 1i9rY1 ALA 148 H -0.02 0.14 0.11 -0.55 8.40 8.07 1i9rY1 ALA 148 HA -0.04 0.18 0.78 -0.75 4.34 4.51 1i9rY1 ALA 148 HB3 -0.18 0.02 -0.16 -0.04 1.41 1.04 1i9rY1 LYS 149 H -0.05 0.29 0.19 -0.55 8.42 8.29 1i9rY1 LYS 149 HA -0.03 0.07 0.57 -0.75 4.32 4.18 1i9rY1 LYS 149 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 1i9rY1 LYS 149 HB3 -0.04 -0.03 0.16 -0.04 1.79 1.85 1i9rY1 LYS 149 HG2 -0.04 -0.02 -0.17 -0.04 1.46 1.19 1i9rY1 LYS 149 HG3 -0.03 -0.07 -0.08 -0.04 1.46 1.25 1i9rY1 LYS 149 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1i9rY1 LYS 149 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.61 1i9rY1 LYS 149 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 1i9rY1 LYS 149 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1i9rY1 VAL 150 H -0.04 0.16 0.06 -0.55 8.24 7.87 1i9rY1 VAL 150 HA -0.14 0.28 0.83 -0.75 4.13 4.34 1i9rY1 VAL 150 HB -0.07 -0.05 0.13 -0.04 2.12 2.09 1i9rY1 VAL 150 HG13 -0.23 -0.01 -0.19 -0.04 0.97 0.49 1i9rY1 VAL 150 HG23 -0.08 0.04 -0.32 -0.04 0.95 0.54 1i9rY1 GLN 151 H -0.09 0.44 0.18 -0.55 8.47 8.44 1i9rY1 GLN 151 HA 0.04 0.07 0.56 -0.75 4.36 4.28 1i9rY1 GLN 151 HB2 -0.03 0.01 0.10 -0.04 2.15 2.18 1i9rY1 GLN 151 HB3 -0.01 0.00 -0.13 -0.04 2.02 1.85 1i9rY1 GLN 151 HG2 0.04 0.11 0.00 -0.04 2.40 2.51 1i9rY1 GLN 151 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 1i9rY1 GLN 151 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1i9rY1 GLN 151 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1i9rY1 TRP 152 H 0.27 0.18 0.12 -0.55 7.97 7.99 1i9rY1 TRP 152 HA 0.02 0.24 1.03 -0.75 4.62 5.16 1i9rY1 TRP 152 HB2 0.03 -0.03 0.03 -0.04 3.23 3.22 1i9rY1 TRP 152 HB3 0.05 -0.03 -0.07 -0.04 3.23 3.13 1i9rY1 TRP 152 HD1 0.03 0.04 -0.15 -0.04 7.22 7.10 1i9rY1 TRP 152 HE1 0.04 -0.05 -0.30 -0.04 10.20 9.85 1i9rY1 TRP 152 HE3 0.10 -0.01 -0.27 -0.04 7.59 7.38 1i9rY1 TRP 152 HZ2 0.08 0.24 0.08 -0.04 7.44 7.81 1i9rY1 TRP 152 HZ3 0.19 -0.01 -0.27 -0.04 7.13 7.00 1i9rY1 TRP 152 HH2 0.15 0.03 -0.35 -0.04 7.19 6.98 1i9rY1 LYS 153 H 0.32 0.77 0.28 -0.55 8.42 9.23 1i9rY1 LYS 153 HA 0.08 0.08 0.88 -0.75 4.32 4.60 1i9rY1 LYS 153 HB2 0.03 0.03 0.01 -0.04 1.87 1.89 1i9rY1 LYS 153 HB3 -0.00 -0.07 -0.27 -0.04 1.79 1.40 1i9rY1 LYS 153 HG2 0.04 0.07 -0.17 -0.04 1.46 1.35 1i9rY1 LYS 153 HG3 0.03 -0.03 -0.55 -0.04 1.46 0.87 1i9rY1 LYS 153 HD2 -0.01 -0.04 -0.16 -0.04 1.69 1.43 1i9rY1 LYS 153 HD3 -0.00 0.04 -0.12 -0.04 1.68 1.55 1i9rY1 LYS 153 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 1i9rY1 LYS 153 HE3 -0.01 -0.00 -0.19 -0.04 2.99 2.74 1i9rY1 VAL 154 H -0.03 0.72 0.16 -0.55 8.24 8.53 1i9rY1 VAL 154 HA -0.28 0.22 1.12 -0.75 4.13 4.44 1i9rY1 VAL 154 HB -0.19 0.05 0.16 -0.04 2.12 2.10 1i9rY1 VAL 154 HG13 -0.67 0.01 -0.17 -0.04 0.97 0.10 1i9rY1 VAL 154 HG23 0.09 -0.02 -0.08 -0.04 0.95 0.90 1i9rY1 ASP 155 H -0.34 1.02 0.37 -0.55 8.40 8.90 1i9rY1 ASP 155 HA -0.19 -0.03 0.43 -0.75 4.63 4.08 1i9rY1 ASP 155 HB2 -0.61 0.14 -0.12 -0.04 2.71 2.08 1i9rY1 ASP 155 HB3 -0.19 0.06 0.31 -0.04 2.70 2.83 1i9rY1 ASN 156 H -0.12 0.14 -0.34 -0.55 8.53 7.66 1i9rY1 ASN 156 HA -0.06 -0.00 0.15 -0.75 4.76 4.10 1i9rY1 ASN 156 HB2 -0.06 0.24 0.16 -0.04 2.88 3.17 1i9rY1 ASN 156 HB3 -0.04 -0.03 0.07 -0.04 2.79 2.75 1i9rY1 ASN 156 HD21 -0.04 -0.03 -0.11 -0.04 7.03 6.81 1i9rY1 ASN 156 HD22 -0.04 0.07 -0.10 -0.04 7.74 7.63 1i9rY1 ALA 157 H -0.15 0.51 -1.17 -0.55 8.40 7.05 1i9rY1 ALA 157 HA -0.05 0.06 0.55 -0.75 4.34 4.15 1i9rY1 ALA 157 HB3 -0.12 0.05 0.10 -0.04 1.41 1.40 1i9rY1 LEU 158 H -0.01 0.21 0.16 -0.55 8.37 8.19 1i9rY1 LEU 158 HA 0.03 -0.01 0.49 -0.75 4.35 4.11 1i9rY1 LEU 158 HB2 0.01 -0.02 0.12 -0.04 1.64 1.70 1i9rY1 LEU 158 HB3 0.01 -0.05 0.21 -0.04 1.64 1.77 1i9rY1 LEU 158 HG 0.02 -0.08 0.01 -0.04 1.64 1.54 1i9rY1 LEU 158 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.90 1i9rY1 LEU 158 HD23 0.06 0.04 -0.07 -0.04 0.89 0.88 1i9rY1 GLN 159 H 0.09 0.19 0.40 -0.55 8.47 8.60 1i9rY1 GLN 159 HA 0.04 -0.05 0.35 -0.75 4.36 3.95 1i9rY1 GLN 159 HB2 0.26 0.06 0.02 -0.04 2.15 2.44 1i9rY1 GLN 159 HB3 0.09 -0.08 -0.01 -0.04 2.02 1.98 1i9rY1 GLN 159 HG2 0.12 -0.06 -0.17 -0.04 2.40 2.25 1i9rY1 GLN 159 HG3 0.03 -0.03 -0.09 -0.04 2.39 2.25 1i9rY1 GLN 159 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 1i9rY1 GLN 159 HE22 0.01 0.15 -0.05 -0.04 7.69 7.76 1i9rY1 SER 160 H 0.04 -0.36 0.23 -0.55 8.46 7.82 1i9rY1 SER 160 HA 0.06 0.05 0.33 -0.75 4.49 4.17 1i9rY1 SER 160 HB2 0.04 0.22 0.15 -0.04 3.95 4.31 1i9rY1 SER 160 HB3 0.03 -0.03 -0.18 -0.04 3.93 3.71 1i9rY1 GLY 161 H 0.02 -0.23 0.19 -0.55 8.43 7.86 1i9rY1 GLY 161 HA2 0.01 0.19 0.71 -0.51 4.01 4.41 1i9rY1 GLY 161 HA3 0.01 -0.01 0.44 -0.51 4.01 3.94 1i9rY1 ASN 162 H -0.02 0.09 0.14 -0.55 8.53 8.20 1i9rY1 ASN 162 HA 0.00 0.28 1.13 -0.75 4.76 5.42 1i9rY1 ASN 162 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.87 1i9rY1 ASN 162 HB3 -0.02 0.04 -0.04 -0.04 2.79 2.73 1i9rY1 ASN 162 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1i9rY1 ASN 162 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1i9rY1 SER 163 H 0.01 0.51 0.21 -0.55 8.46 8.65 1i9rY1 SER 163 HA -0.09 0.16 0.51 -0.75 4.49 4.32 1i9rY1 SER 163 HB2 0.19 -0.01 -0.20 -0.04 3.95 3.89 1i9rY1 SER 163 HB3 -0.20 -0.03 -0.11 -0.04 3.93 3.56 1i9rY1 GLN 164 H 0.05 0.34 0.10 -0.55 8.47 8.42 1i9rY1 GLN 164 HA 0.06 0.15 1.02 -0.75 4.36 4.83 1i9rY1 GLN 164 HB2 0.02 0.02 0.11 -0.04 2.15 2.27 1i9rY1 GLN 164 HB3 0.03 0.09 -0.02 -0.04 2.02 2.08 1i9rY1 GLN 164 HG2 0.02 0.04 0.05 -0.04 2.40 2.48 1i9rY1 GLN 164 HG3 0.01 -0.05 -0.23 -0.04 2.39 2.08 1i9rY1 GLN 164 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1i9rY1 GLN 164 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1i9rY1 GLU 165 H 0.07 0.16 0.16 -0.55 8.60 8.44 1i9rY1 GLU 165 HA 0.10 0.22 0.62 -0.75 4.29 4.48 1i9rY1 GLU 165 HB2 0.06 0.01 0.08 -0.04 2.09 2.20 1i9rY1 GLU 165 HB3 0.07 -0.00 -0.03 -0.04 1.99 1.99 1i9rY1 GLU 165 HG2 0.10 -0.03 -0.09 -0.04 2.34 2.27 1i9rY1 GLU 165 HG3 0.10 -0.01 -0.07 -0.04 2.34 2.31 1i9rY1 SER 166 H 0.08 0.19 0.24 -0.55 8.46 8.43 1i9rY1 SER 166 HA 0.05 0.11 0.58 -0.75 4.49 4.48 1i9rY1 SER 166 HB2 0.04 0.08 0.04 -0.04 3.95 4.07 1i9rY1 SER 166 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 1i9rY1 VAL 167 H 0.05 0.18 0.16 -0.55 8.24 8.07 1i9rY1 VAL 167 HA 0.11 0.27 1.17 -0.75 4.13 4.92 1i9rY1 VAL 167 HB 0.03 0.00 0.01 -0.04 2.12 2.11 1i9rY1 VAL 167 HG13 0.04 0.08 0.05 -0.04 0.97 1.10 1i9rY1 VAL 167 HG23 0.09 -0.02 -0.18 -0.04 0.95 0.79 1i9rY1 THR 168 H 0.11 0.17 0.25 -0.55 8.28 8.27 1i9rY1 THR 168 HA 0.06 0.22 1.09 -0.75 4.39 5.01 1i9rY1 THR 168 HB 0.03 0.04 0.11 -0.04 4.32 4.46 1i9rY1 THR 168 HG23 0.04 0.00 -0.11 -0.04 1.22 1.12 1i9rY1 GLU 169 H 0.05 0.11 0.11 -0.55 8.60 8.33 1i9rY1 GLU 169 HA 0.18 0.05 0.51 -0.75 4.29 4.27 1i9rY1 GLU 169 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 1i9rY1 GLU 169 HB3 0.03 0.14 -0.05 -0.04 1.99 2.07 1i9rY1 GLU 169 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 1i9rY1 GLU 169 HG3 0.07 0.01 0.03 -0.04 2.34 2.41 1i9rY1 GLN 170 H 0.04 0.06 0.05 -0.55 8.47 8.08 1i9rY1 GLN 170 HA -0.53 0.01 0.02 -0.75 4.36 3.11 1i9rY1 GLN 170 HB2 -0.15 0.01 -0.00 -0.04 2.15 1.96 1i9rY1 GLN 170 HB3 -0.27 0.04 -0.08 -0.04 2.02 1.67 1i9rY1 GLN 170 HG2 -0.66 -0.00 -0.05 -0.04 2.40 1.64 1i9rY1 GLN 170 HG3 0.00 -0.05 0.06 -0.04 2.39 2.36 1i9rY1 GLN 170 HE21 -0.02 0.31 0.10 -0.04 6.97 7.32 1i9rY1 GLN 170 HE22 -0.12 0.09 -0.06 -0.04 7.69 7.57 1i9rY1 ASP 171 H -0.23 0.11 0.18 -0.55 8.40 7.90 1i9rY1 ASP 171 HA -0.08 0.16 0.56 -0.75 4.63 4.52 1i9rY1 ASP 171 HB2 -0.11 0.39 0.25 -0.04 2.71 3.20 1i9rY1 ASP 171 HB3 -0.10 -0.31 0.18 -0.04 2.70 2.42 1i9rY1 SER 172 H -0.05 0.17 0.21 -0.55 8.46 8.24 1i9rY1 SER 172 HA -0.05 0.16 0.39 -0.75 4.49 4.23 1i9rY1 SER 172 HB2 -0.02 0.04 0.13 -0.04 3.95 4.05 1i9rY1 SER 172 HB3 -0.02 0.04 0.14 -0.04 3.93 4.04 1i9rY1 LYS 173 H -0.05 -0.13 -0.36 -0.55 8.42 7.31 1i9rY1 LYS 173 HA -0.04 0.27 0.89 -0.75 4.32 4.68 1i9rY1 LYS 173 HB2 -0.03 -0.10 0.10 -0.04 1.87 1.80 1i9rY1 LYS 173 HB3 -0.03 0.07 -0.05 -0.04 1.79 1.73 1i9rY1 LYS 173 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 1i9rY1 LYS 173 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.29 1i9rY1 LYS 173 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.62 1i9rY1 LYS 173 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1i9rY1 LYS 173 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1i9rY1 LYS 173 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1i9rY1 ASP 174 H -0.07 -0.04 0.02 -0.55 8.40 7.77 1i9rY1 ASP 174 HA -0.07 0.27 0.80 -0.75 4.63 4.87 1i9rY1 ASP 174 HB2 -0.06 0.10 0.04 -0.04 2.71 2.75 1i9rY1 ASP 174 HB3 -0.04 -0.00 -0.02 -0.04 2.70 2.59 1i9rY1 SER 175 H -0.12 0.17 -0.23 -0.55 8.46 7.74 1i9rY1 SER 175 HA -0.20 0.08 0.26 -0.75 4.49 3.88 1i9rY1 SER 175 HB2 -0.22 0.19 -0.07 -0.04 3.95 3.81 1i9rY1 SER 175 HB3 -0.24 -0.05 0.09 -0.04 3.93 3.70 1i9rY1 THR 176 H -0.20 -0.07 0.05 -0.55 8.28 7.51 1i9rY1 THR 176 HA -0.23 0.26 0.91 -0.75 4.39 4.57 1i9rY1 THR 176 HB -0.08 0.22 -0.29 -0.04 4.32 4.13 1i9rY1 THR 176 HG23 -0.07 0.08 -0.42 -0.04 1.22 0.77 1i9rY1 TYR 177 H -0.42 0.68 0.26 -0.55 8.29 8.25 1i9rY1 TYR 177 HA -0.26 0.14 0.46 -0.75 4.56 4.14 1i9rY1 TYR 177 HB2 -1.50 0.07 -0.13 -0.04 3.06 1.45 1i9rY1 TYR 177 HB3 -0.67 -0.09 0.01 -0.04 2.98 2.19 1i9rY1 TYR 177 HD2 -0.16 0.23 -0.19 -0.04 7.15 6.99 1i9rY1 TYR 177 HE2 -0.11 -0.09 -0.02 -0.04 6.85 6.60 1i9rY1 SER 178 H -0.03 0.22 0.10 -0.55 8.46 8.20 1i9rY1 SER 178 HA 0.32 0.35 0.71 -0.75 4.49 5.12 1i9rY1 SER 178 HB2 0.06 -0.05 0.08 -0.04 3.95 4.01 1i9rY1 SER 178 HB3 0.13 0.08 0.05 -0.04 3.93 4.14 1i9rY1 LEU 179 H 0.64 0.33 0.25 -0.55 8.37 9.05 1i9rY1 LEU 179 HA 0.20 0.29 1.10 -0.75 4.35 5.17 1i9rY1 LEU 179 HB2 0.38 -0.01 0.00 -0.04 1.64 1.97 1i9rY1 LEU 179 HB3 0.24 -0.02 0.09 -0.04 1.64 1.91 1i9rY1 LEU 179 HG 0.11 -0.04 -0.05 -0.04 1.64 1.62 1i9rY1 LEU 179 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1i9rY1 LEU 179 HD23 0.07 0.04 -0.30 -0.04 0.89 0.66 1i9rY1 SER 180 H 0.11 0.51 0.32 -0.55 8.46 8.86 1i9rY1 SER 180 HA 0.13 0.21 1.05 -0.75 4.49 5.12 1i9rY1 SER 180 HB2 0.08 0.05 0.03 -0.04 3.95 4.07 1i9rY1 SER 180 HB3 0.08 -0.00 -0.19 -0.04 3.93 3.78 1i9rY1 SER 181 H 0.13 0.20 0.09 -0.55 8.46 8.34 1i9rY1 SER 181 HA 0.20 0.15 0.63 -0.75 4.49 4.72 1i9rY1 SER 181 HB2 0.11 -0.00 -0.01 -0.04 3.95 4.00 1i9rY1 SER 181 HB3 0.14 -0.04 0.08 -0.04 3.93 4.06 1i9rY1 THR 182 H 0.19 0.57 0.23 -0.55 8.28 8.71 1i9rY1 THR 182 HA 0.26 0.26 1.32 -0.75 4.39 5.49 1i9rY1 THR 182 HB 0.03 -0.06 0.23 -0.04 4.32 4.48 1i9rY1 THR 182 HG23 -0.01 0.01 -0.31 -0.04 1.22 0.86 1i9rY1 LEU 183 H -0.38 0.31 0.22 -0.55 8.37 7.98 1i9rY1 LEU 183 HA -0.57 0.03 0.56 -0.75 4.35 3.61 1i9rY1 LEU 183 HB2 -3.29 -0.03 0.08 -0.04 1.64 -1.63 1i9rY1 LEU 183 HB3 -1.35 -0.02 0.10 -0.04 1.64 0.34 1i9rY1 LEU 183 HG -0.45 -0.01 0.10 -0.04 1.64 1.23 1i9rY1 LEU 183 HD13 -0.49 -0.02 -0.04 -0.04 0.93 0.34 1i9rY1 LEU 183 HD23 -0.27 -0.03 -0.14 -0.04 0.89 0.41 1i9rY1 THR 184 H -0.25 0.30 0.24 -0.55 8.28 8.02 1i9rY1 THR 184 HA -0.19 0.08 1.04 -0.75 4.39 4.57 1i9rY1 THR 184 HB -0.11 0.11 -0.24 -0.04 4.32 4.03 1i9rY1 THR 184 HG23 -0.07 -0.01 0.06 -0.04 1.22 1.16 1i9rY1 LEU 185 H -0.14 0.51 0.30 -0.55 8.37 8.49 1i9rY1 LEU 185 HA -0.02 0.15 0.89 -0.75 4.35 4.62 1i9rY1 LEU 185 HB2 0.03 0.03 -0.05 -0.04 1.64 1.61 1i9rY1 LEU 185 HB3 0.10 -0.11 0.05 -0.04 1.64 1.65 1i9rY1 LEU 185 HG 0.00 -0.04 -0.14 -0.04 1.64 1.43 1i9rY1 LEU 185 HD13 0.41 0.01 -0.16 -0.04 0.93 1.15 1i9rY1 LEU 185 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 1i9rY1 SER 186 H 0.03 0.10 0.21 -0.55 8.46 8.25 1i9rY1 SER 186 HA 0.00 0.24 0.77 -0.75 4.49 4.75 1i9rY1 SER 186 HB2 0.01 0.10 0.18 -0.04 3.95 4.20 1i9rY1 SER 186 HB3 0.01 0.11 0.17 -0.04 3.93 4.18 1i9rY1 LYS 187 H 0.02 0.85 0.22 -0.55 8.42 8.95 1i9rY1 LYS 187 HA 0.10 0.01 0.12 -0.75 4.32 3.81 1i9rY1 LYS 187 HB2 0.03 -0.11 -0.24 -0.04 1.87 1.51 1i9rY1 LYS 187 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 1i9rY1 LYS 187 HG2 0.09 -0.04 0.02 -0.04 1.46 1.49 1i9rY1 LYS 187 HG3 0.04 0.18 0.07 -0.04 1.46 1.71 1i9rY1 LYS 187 HD2 0.03 -0.03 -0.26 -0.04 1.69 1.39 1i9rY1 LYS 187 HD3 0.04 -0.02 -0.16 -0.04 1.68 1.50 1i9rY1 LYS 187 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1i9rY1 LYS 187 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1i9rY1 ALA 188 H 0.03 0.02 -0.59 -0.55 8.40 7.32 1i9rY1 ALA 188 HA 0.02 0.10 0.35 -0.75 4.34 4.05 1i9rY1 ALA 188 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1i9rY1 ASP 189 H 0.04 -0.00 0.07 -0.55 8.40 7.96 1i9rY1 ASP 189 HA -0.00 0.05 0.33 -0.75 4.63 4.25 1i9rY1 ASP 189 HB2 0.08 -0.19 0.25 -0.04 2.71 2.81 1i9rY1 ASP 189 HB3 0.14 0.03 0.01 -0.04 2.70 2.84 1i9rY1 TYR 190 H 0.19 0.62 -0.51 -0.55 8.29 8.03 1i9rY1 TYR 190 HA 0.23 -0.03 0.27 -0.75 4.56 4.27 1i9rY1 TYR 190 HB2 -0.05 -0.09 -0.17 -0.04 3.06 2.71 1i9rY1 TYR 190 HB3 -0.01 0.11 -0.04 -0.04 2.98 3.00 1i9rY1 TYR 190 HD2 -0.38 -0.01 -0.09 -0.04 7.15 6.62 1i9rY1 TYR 190 HE2 -0.53 -0.01 -0.10 -0.04 6.85 6.16 1i9rY1 GLU 191 H 0.07 0.68 0.08 -0.55 8.60 8.87 1i9rY1 GLU 191 HA -0.19 -0.02 0.39 -0.75 4.29 3.72 1i9rY1 GLU 191 HB2 0.01 0.22 0.25 -0.04 2.09 2.52 1i9rY1 GLU 191 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.90 1i9rY1 GLU 191 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.31 1i9rY1 GLU 191 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 1i9rY1 LYS 192 H -0.06 0.29 -0.92 -0.55 8.42 7.18 1i9rY1 LYS 192 HA -0.15 0.01 0.47 -0.75 4.32 3.90 1i9rY1 LYS 192 HB2 -0.22 -0.12 0.06 -0.04 1.87 1.55 1i9rY1 LYS 192 HB3 -0.13 -0.02 -0.01 -0.04 1.79 1.58 1i9rY1 LYS 192 HG2 -0.57 0.36 -0.01 -0.04 1.46 1.21 1i9rY1 LYS 192 HG3 -1.44 -0.11 -0.23 -0.04 1.46 -0.35 1i9rY1 LYS 192 HD2 -0.17 -0.04 -0.00 -0.04 1.69 1.44 1i9rY1 LYS 192 HD3 -0.09 -0.12 0.03 -0.04 1.68 1.46 1i9rY1 LYS 192 HE2 0.10 -0.18 0.06 -0.04 2.99 2.93 1i9rY1 LYS 192 HE3 0.31 0.09 -0.03 -0.04 2.99 3.32 1i9rY1 HIS 193 H -0.01 0.62 -0.08 -0.55 8.41 8.39 1i9rY1 HIS 193 HA -0.07 0.20 1.05 -0.75 4.63 5.05 1i9rY1 HIS 193 HB2 -0.16 0.05 -0.03 -0.04 3.26 3.09 1i9rY1 HIS 193 HB3 -0.33 -0.21 0.01 -0.04 3.20 2.63 1i9rY1 HIS 193 HD2 0.02 -0.03 -0.10 -0.04 6.97 6.81 1i9rY1 HIS 193 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.65 1i9rY1 LYS 194 H -0.01 0.04 0.17 -0.55 8.42 8.06 1i9rY1 LYS 194 HA 0.00 0.28 0.98 -0.75 4.32 4.83 1i9rY1 LYS 194 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 1i9rY1 LYS 194 HB3 -0.04 -0.10 0.22 -0.04 1.79 1.83 1i9rY1 LYS 194 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.33 1i9rY1 LYS 194 HG3 -0.01 -0.04 -0.30 -0.04 1.46 1.07 1i9rY1 LYS 194 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 1i9rY1 LYS 194 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1i9rY1 LYS 194 HE2 0.02 0.06 -0.01 -0.04 2.99 3.01 1i9rY1 LYS 194 HE3 0.01 -0.00 0.09 -0.04 2.99 3.05 1i9rY1 VAL 195 H -0.17 0.04 0.21 -0.55 8.24 7.77 1i9rY1 VAL 195 HA -0.16 0.41 1.30 -0.75 4.13 4.93 1i9rY1 VAL 195 HB -0.08 0.11 -0.01 -0.04 2.12 2.09 1i9rY1 VAL 195 HG13 -0.07 0.00 -0.01 -0.04 0.97 0.85 1i9rY1 VAL 195 HG23 -0.12 -0.04 -0.12 -0.04 0.95 0.64 1i9rY1 TYR 196 H -0.32 0.61 0.35 -0.55 8.29 8.38 1i9rY1 TYR 196 HA 0.00 0.10 0.91 -0.75 4.56 4.82 1i9rY1 TYR 196 HB2 -0.76 0.04 0.08 -0.04 3.06 2.38 1i9rY1 TYR 196 HB3 0.13 -0.01 -0.05 -0.04 2.98 3.00 1i9rY1 TYR 196 HD2 -0.09 0.02 -0.14 -0.04 7.15 6.91 1i9rY1 TYR 196 HE2 -0.00 0.11 -0.17 -0.04 6.85 6.75 1i9rY1 ALA 197 H 0.25 0.48 0.23 -0.55 8.40 8.81 1i9rY1 ALA 197 HA 0.11 0.27 0.89 -0.75 4.34 4.86 1i9rY1 ALA 197 HB3 -0.00 -0.01 -0.19 -0.04 1.41 1.17 1i9rY1 CYS 198 H -0.22 0.50 0.22 -0.55 8.50 8.45 1i9rY1 CYS 198 HA -0.81 0.16 0.86 -0.75 4.58 4.05 1i9rY1 CYS 198 HB2 -1.63 0.04 -0.05 -0.04 2.97 1.28 1i9rY1 CYS 198 HB3 -1.81 -0.03 0.02 -0.04 2.97 1.10 1i9rY1 GLU 199 H -0.27 0.89 0.24 -0.55 8.60 8.90 1i9rY1 GLU 199 HA -0.14 0.18 0.94 -0.75 4.29 4.51 1i9rY1 GLU 199 HB2 -0.08 -0.05 -0.15 -0.04 2.09 1.76 1i9rY1 GLU 199 HB3 -0.09 -0.01 0.05 -0.04 1.99 1.90 1i9rY1 GLU 199 HG2 -0.07 0.05 -0.39 -0.04 2.34 1.89 1i9rY1 GLU 199 HG3 -0.06 0.01 -0.25 -0.04 2.34 2.00 1i9rY1 VAL 200 H -0.13 0.58 0.22 -0.55 8.24 8.36 1i9rY1 VAL 200 HA -0.12 0.27 1.23 -0.75 4.13 4.75 1i9rY1 VAL 200 HB -0.17 -0.03 -0.05 -0.04 2.12 1.83 1i9rY1 VAL 200 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.73 1i9rY1 VAL 200 HG23 -0.15 0.00 -0.33 -0.04 0.95 0.44 1i9rY1 THR 201 H -0.07 0.76 0.32 -0.55 8.28 8.74 1i9rY1 THR 201 HA -0.03 0.12 0.82 -0.75 4.39 4.56 1i9rY1 THR 201 HB -0.03 -0.07 -0.04 -0.04 4.32 4.15 1i9rY1 THR 201 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1i9rY1 HIS 202 H 0.04 0.28 0.03 -0.55 8.41 8.22 1i9rY1 HIS 202 HA -0.05 0.02 0.45 -0.75 4.63 4.30 1i9rY1 HIS 202 HB2 -0.14 0.21 0.05 -0.04 3.26 3.34 1i9rY1 HIS 202 HB3 -0.10 -0.06 -0.14 -0.04 3.20 2.87 1i9rY1 HIS 202 HD2 -0.12 0.02 -0.12 -0.04 6.97 6.70 1i9rY1 HIS 202 HE1 0.12 0.16 -0.07 -0.04 7.75 7.91 1i9rY1 GLN 203 H -0.29 0.16 0.09 -0.55 8.47 7.89 1i9rY1 GLN 203 HA 0.00 0.06 0.30 -0.75 4.36 3.98 1i9rY1 GLN 203 HB2 -0.21 -0.03 0.15 -0.04 2.15 2.02 1i9rY1 GLN 203 HB3 -0.07 0.02 0.04 -0.04 2.02 1.97 1i9rY1 GLN 203 HG2 0.02 0.06 -0.05 -0.04 2.40 2.39 1i9rY1 GLN 203 HG3 -0.03 -0.02 0.05 -0.04 2.39 2.36 1i9rY1 GLN 203 HE21 -0.03 -0.02 0.05 -0.04 6.97 6.94 1i9rY1 GLN 203 HE22 -0.09 -0.02 0.05 -0.04 7.69 7.59 1i9rY1 GLY 204 H 0.82 0.03 -0.38 -0.55 8.43 8.36 1i9rY1 GLY 204 HA2 0.14 0.01 0.32 -0.51 4.01 3.97 1i9rY1 GLY 204 HA3 0.14 -0.05 0.18 -0.51 4.01 3.77 1i9rY1 LEU 205 H 0.09 0.05 -0.00 -0.55 8.37 7.95 1i9rY1 LEU 205 HA -0.00 -0.06 0.46 -0.75 4.35 3.99 1i9rY1 LEU 205 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 1i9rY1 LEU 205 HB3 -0.01 0.06 -0.05 -0.04 1.64 1.61 1i9rY1 LEU 205 HG -0.05 0.03 0.12 -0.04 1.64 1.69 1i9rY1 LEU 205 HD13 -0.09 0.03 0.09 -0.04 0.93 0.92 1i9rY1 LEU 205 HD23 -0.08 -0.03 0.01 -0.04 0.89 0.75 1i9rY1 SER 206 H 0.00 0.08 0.24 -0.55 8.46 8.24 1i9rY1 SER 206 HA 0.01 0.12 0.43 -0.75 4.49 4.30 1i9rY1 SER 206 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 1i9rY1 SER 206 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.98 1i9rY1 SER 207 H -0.01 0.09 -0.46 -0.55 8.46 7.53 1i9rY1 SER 207 HA -0.01 0.10 0.38 -0.75 4.49 4.21 1i9rY1 SER 207 HB2 -0.02 0.02 -0.20 -0.04 3.95 3.71 1i9rY1 SER 207 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1i9rY1 PRO 208 HA -0.04 0.20 0.49 -0.51 4.44 4.58 1i9rY1 PRO 208 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.21 1i9rY1 PRO 208 HB3 -0.04 0.03 -0.14 -0.04 2.02 1.82 1i9rY1 PRO 208 HG2 -0.02 0.02 0.02 -0.04 2.03 2.00 1i9rY1 PRO 208 HG3 -0.03 -0.01 0.02 -0.04 2.03 1.97 1i9rY1 PRO 208 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 1i9rY1 PRO 208 HD3 -0.02 0.15 0.16 -0.04 3.65 3.90 1i9rY1 VAL 209 H -0.06 0.31 0.34 -0.55 8.24 8.28 1i9rY1 VAL 209 HA -0.06 0.07 0.71 -0.75 4.13 4.10 1i9rY1 VAL 209 HB -0.10 -0.02 0.25 -0.04 2.12 2.21 1i9rY1 VAL 209 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.68 1i9rY1 VAL 209 HG23 -0.07 0.04 0.12 -0.04 0.95 1.01 1i9rY1 THR 210 H -0.06 0.19 0.21 -0.55 8.28 8.07 1i9rY1 THR 210 HA -0.09 0.15 0.97 -0.75 4.39 4.67 1i9rY1 THR 210 HB -0.04 -0.01 0.03 -0.04 4.32 4.26 1i9rY1 THR 210 HG23 -0.05 -0.02 -0.27 -0.04 1.22 0.85 1i9rY1 LYS 211 H -0.09 0.58 0.15 -0.55 8.42 8.51 1i9rY1 LYS 211 HA -0.03 0.15 0.84 -0.75 4.32 4.53 1i9rY1 LYS 211 HB2 -0.09 0.00 -0.20 -0.04 1.87 1.54 1i9rY1 LYS 211 HB3 -0.05 -0.08 0.09 -0.04 1.79 1.71 1i9rY1 LYS 211 HG2 -0.04 -0.15 -0.09 -0.04 1.46 1.14 1i9rY1 LYS 211 HG3 0.00 0.07 0.02 -0.04 1.46 1.51 1i9rY1 LYS 211 HD2 -0.06 0.04 0.10 -0.04 1.69 1.74 1i9rY1 LYS 211 HD3 -0.12 -0.02 -0.08 -0.04 1.68 1.43 1i9rY1 LYS 211 HE2 -0.15 0.01 0.06 -0.04 2.99 2.86 1i9rY1 LYS 211 HE3 -0.15 0.09 0.04 -0.04 2.99 2.93 1i9rY1 SER 212 H 0.03 0.21 0.12 -0.55 8.46 8.28 1i9rY1 SER 212 HA 0.10 0.30 1.19 -0.75 4.49 5.33 1i9rY1 SER 212 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.90 1i9rY1 SER 212 HB3 0.00 -0.06 -0.13 -0.04 3.93 3.70 1i9rY1 PHE 213 H -0.10 0.58 0.39 -0.55 8.34 8.66 1i9rY1 PHE 213 HA 0.07 0.09 0.57 -0.75 4.62 4.59 1i9rY1 PHE 213 HB2 0.08 0.02 0.13 -0.04 3.15 3.34 1i9rY1 PHE 213 HB3 0.08 0.07 -0.23 -0.04 3.06 2.94 1i9rY1 PHE 213 HD2 0.16 0.10 -0.35 -0.04 7.28 7.14 1i9rY1 PHE 213 HE2 0.25 -0.01 -0.25 -0.04 7.38 7.33 1i9rY1 PHE 213 HZ 0.10 -0.03 -0.10 -0.04 7.32 7.24 1i9rY1 ASN 214 H 0.29 0.23 0.21 -0.55 8.53 8.71 1i9rY1 ASN 214 HA -0.01 0.35 1.11 -0.75 4.76 5.46 1i9rY1 ASN 214 HB2 0.10 -0.01 0.08 -0.04 2.88 3.01 1i9rY1 ASN 214 HB3 0.05 0.08 0.01 -0.04 2.79 2.88 1i9rY1 ASN 214 HD21 0.02 0.01 -0.22 -0.04 7.03 6.79 1i9rY1 ASN 214 HD22 0.08 -0.17 -0.28 -0.04 7.74 7.33 1i9rY1 ARG 215 H 0.14 0.50 0.22 -0.55 8.46 8.77 1i9rY1 ARG 215 HA 0.33 0.04 0.20 -0.75 4.34 4.16 1i9rY1 ARG 215 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 1i9rY1 ARG 215 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 1i9rY1 ARG 215 HG2 0.14 -0.13 0.06 -0.04 1.67 1.70 1i9rY1 ARG 215 HG3 0.05 0.10 0.32 -0.04 1.67 2.10 1i9rY1 ARG 215 HD2 -0.73 -0.18 -0.06 -0.04 3.22 2.21 1i9rY1 ARG 215 HD3 -0.22 0.07 0.04 -0.04 3.22 3.06