============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 2 1.040 26.856 -20.439 14.027 -99.200 -91.000 TRP6 2 1.020 27.651 -22.529 13.278 -99.200 -91.000 TRP 6 1.040 18.708 -12.527 3.399 -99.200 -91.000 TRP6 6 1.020 20.316 -11.541 1.969 -99.200 -91.000 PHE 15 1.000 4.008 -15.325 1.466 -99.200 -91.000 TYR 26 0.840 -10.483 -8.524 -2.408 -99.200 -91.000 HIS 30 0.900 -14.060 -7.533 -1.939 -99.200 -91.000 HIS 35 0.900 -12.359 -11.197 -12.779 -99.200 -91.000 TRP 42 1.040 1.011 -20.154 -4.383 -99.200 -91.000 TRP6 42 1.020 2.092 -18.774 -2.775 -99.200 -91.000 PHE 45 1.000 2.510 -12.608 -3.468 -99.200 -91.000 PHE 49 1.000 8.361 -15.278 -3.041 -99.200 -91.000 HIS 53 0.900 20.947 -12.329 -4.234 -99.200 -91.000 TYR 62 0.840 6.663 -8.938 -6.683 -99.200 -91.000 TRP 81 1.040 -2.780 3.640 4.590 -99.200 -91.000 TRP6 81 1.020 -0.899 2.729 5.690 -99.200 -91.000 HIS 89 0.900 -5.650 -0.212 6.244 -99.200 -91.000 PHE 91 1.000 -12.844 6.992 6.645 -99.200 -91.000 PHE 99 1.000 -13.759 1.503 -2.324 -99.200 -91.000 TYR 108 0.840 -8.193 -9.724 2.136 -99.200 -91.000 TRP 115 1.040 6.769 -11.690 -0.630 -99.200 -91.000 TRP6 115 1.020 5.289 -10.032 0.159 -99.200 -91.000 PHE 119 1.000 21.360 -17.520 -8.193 -99.200 -91.000 TYR 126 0.840 8.426 -20.657 5.472 -99.200 -91.000 TRP 132 1.040 13.966 -0.068 1.496 -99.200 -91.000 TRP6 132 1.020 14.990 1.932 2.199 -99.200 -91.000 PHE 144 1.000 2.609 -6.874 -3.321 -99.200 -91.000 TRP 145 1.040 4.072 -3.931 0.512 -99.200 -91.000 TRP6 145 1.020 1.673 -3.802 0.454 -99.200 -91.000 PHE 152 1.000 -5.087 2.396 -3.895 -99.200 -91.000 HIS 161 0.900 -10.900 12.874 0.777 -99.200 -91.000 PHE 172 1.000 5.251 14.883 2.675 -99.200 -91.000 PHE 178 1.000 0.976 10.764 0.941 -99.200 -91.000 HIS 184 0.900 7.068 13.113 -5.993 -99.200 -91.000 TRP 197 1.040 -9.585 13.957 5.714 -99.200 -91.000 TRP6 197 1.020 -10.929 12.022 5.476 -99.200 -91.000 HIS 200 0.900 -5.068 17.927 15.881 -99.200 -91.000 PHE 229 1.000 -2.086 19.661 1.116 -99.200 -91.000 TYR 235 0.840 -8.558 20.975 15.608 -99.200 -91.000 PHE 240 1.000 -12.612 10.555 11.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9nA1 ARG 45 HA -0.43 -0.12 0.25 -0.75 4.34 3.28 3i9nA1 ARG 45 HB2 -0.21 -0.00 0.07 -0.04 1.90 1.72 3i9nA1 ARG 45 HB3 -0.28 0.04 0.02 -0.04 1.80 1.54 3i9nA1 ARG 45 HG2 -1.07 -0.03 0.06 -0.04 1.67 0.58 3i9nA1 ARG 45 HG3 -0.42 0.01 0.02 -0.04 1.67 1.25 3i9nA1 ARG 45 HD2 -0.66 -0.15 -0.06 -0.04 3.22 2.30 3i9nA1 ARG 45 HD3 -0.95 -0.01 -0.01 -0.04 3.22 2.21 3i9nA1 TRP 46 H -0.97 0.08 0.09 -0.55 7.97 6.63 3i9nA1 TRP 46 HA 0.00 0.16 0.33 -0.75 4.62 4.36 3i9nA1 TRP 46 HB2 -0.00 0.00 0.12 -0.04 3.23 3.30 3i9nA1 TRP 46 HB3 -0.00 0.02 0.04 -0.04 3.23 3.25 3i9nA1 TRP 46 HD1 -0.01 0.00 -0.22 -0.04 7.22 6.95 3i9nA1 TRP 46 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.10 3i9nA1 TRP 46 HE3 -0.00 0.05 0.04 -0.04 7.59 7.64 3i9nA1 TRP 46 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 3i9nA1 TRP 46 HZ3 -0.00 0.03 0.02 -0.04 7.13 7.13 3i9nA1 TRP 46 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 3i9nA1 ARG 47 H -0.52 0.11 -0.23 -0.55 8.46 7.27 3i9nA1 ARG 47 HA -0.01 0.21 0.89 -0.75 4.34 4.67 3i9nA1 ARG 47 HB2 -0.06 0.07 0.03 -0.04 1.90 1.90 3i9nA1 ARG 47 HB3 -0.06 -0.03 -0.12 -0.04 1.80 1.54 3i9nA1 ARG 47 HG2 -0.54 -0.09 -0.06 -0.04 1.67 0.94 3i9nA1 ARG 47 HG3 -0.25 0.02 -0.43 -0.04 1.67 0.97 3i9nA1 ARG 47 HD2 -0.16 -0.04 -0.08 -0.04 3.22 2.90 3i9nA1 ARG 47 HD3 -0.12 0.08 -0.12 -0.04 3.22 3.02 3i9nA1 GLN 48 H -0.05 0.18 0.09 -0.55 8.47 8.15 3i9nA1 GLN 48 HA -0.10 0.11 0.73 -0.75 4.36 4.35 3i9nA1 GLN 48 HB2 -0.00 0.10 0.02 -0.04 2.15 2.22 3i9nA1 GLN 48 HB3 -0.00 -0.10 -0.05 -0.04 2.02 1.83 3i9nA1 GLN 48 HG2 0.01 0.01 -0.09 -0.04 2.40 2.29 3i9nA1 GLN 48 HG3 0.03 0.11 -0.12 -0.04 2.39 2.36 3i9nA1 GLN 48 HE21 -0.03 0.12 -0.24 -0.04 6.97 6.78 3i9nA1 GLN 48 HE22 0.00 0.01 -0.30 -0.04 7.69 7.36 3i9nA1 THR 49 H -0.22 0.10 0.09 -0.55 8.28 7.70 3i9nA1 THR 49 HA -0.41 0.11 0.42 -0.75 4.39 3.76 3i9nA1 THR 49 HB -0.97 -0.03 0.03 -0.04 4.32 3.30 3i9nA1 THR 49 HG23 -1.52 -0.00 -0.08 -0.04 1.22 -0.43 3i9nA1 TRP 50 H -0.04 0.05 -0.20 -0.55 7.97 7.23 3i9nA1 TRP 50 HA -0.01 0.27 0.82 -0.75 4.62 4.94 3i9nA1 TRP 50 HB2 -0.02 0.07 -0.45 -0.04 3.23 2.78 3i9nA1 TRP 50 HB3 -0.02 -0.17 -0.25 -0.04 3.23 2.75 3i9nA1 TRP 50 HD1 -0.03 0.26 -0.38 -0.04 7.22 7.02 3i9nA1 TRP 50 HE1 -0.06 0.09 0.02 -0.04 10.20 10.21 3i9nA1 TRP 50 HE3 -0.01 -0.01 -0.05 -0.04 7.59 7.48 3i9nA1 TRP 50 HZ2 -0.17 -0.02 -0.01 -0.04 7.44 7.20 3i9nA1 TRP 50 HZ3 0.02 0.06 -0.05 -0.04 7.13 7.12 3i9nA1 TRP 50 HH2 0.10 -0.01 -0.06 -0.04 7.19 7.18 3i9nA1 SER 51 H 0.27 0.02 0.09 -0.55 8.46 8.30 3i9nA1 SER 51 HA 0.10 0.21 0.68 -0.75 4.49 4.73 3i9nA1 SER 51 HB2 0.11 -0.16 0.10 -0.04 3.95 3.96 3i9nA1 SER 51 HB3 0.08 -0.00 0.06 -0.04 3.93 4.02 3i9nA1 GLY 52 H 0.15 0.16 -0.06 -0.55 8.43 8.14 3i9nA1 GLY 52 HA2 0.05 0.09 0.50 -0.51 4.01 4.14 3i9nA1 GLY 52 HA3 0.02 0.05 0.19 -0.51 4.01 3.77 3i9nA1 PRO 53 HA 0.05 0.11 0.45 -0.51 4.44 4.54 3i9nA1 PRO 53 HB2 0.02 0.08 -0.04 -0.04 2.28 2.29 3i9nA1 PRO 53 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 3i9nA1 PRO 53 HG2 0.02 0.01 0.06 -0.04 2.03 2.07 3i9nA1 PRO 53 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 3i9nA1 PRO 53 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 3i9nA1 PRO 53 HD3 0.03 0.10 0.21 -0.04 3.65 3.95 3i9nA1 GLY 54 H 0.05 0.23 -0.12 -0.55 8.43 8.05 3i9nA1 GLY 54 HA2 0.01 0.03 -0.01 -0.51 4.01 3.53 3i9nA1 GLY 54 HA3 0.04 -0.05 -0.32 -0.51 4.01 3.18 3i9nA1 THR 55 H -0.11 0.65 0.17 -0.55 8.28 8.44 3i9nA1 THR 55 HA -0.15 0.08 0.04 -0.75 4.39 3.60 3i9nA1 THR 55 HB -0.72 -0.09 -0.17 -0.04 4.32 3.29 3i9nA1 THR 55 HG23 -0.34 0.10 0.03 -0.04 1.22 0.97 3i9nA1 THR 56 H 0.02 0.46 0.30 -0.55 8.28 8.51 3i9nA1 THR 56 HA 0.14 0.06 0.45 -0.75 4.39 4.28 3i9nA1 THR 56 HB 0.34 -0.02 0.15 -0.04 4.32 4.75 3i9nA1 THR 56 HG23 0.15 0.07 -0.03 -0.04 1.22 1.37 3i9nA1 LYS 57 H 0.15 0.11 0.17 -0.55 8.42 8.30 3i9nA1 LYS 57 HA 0.25 0.00 0.40 -0.75 4.32 4.22 3i9nA1 LYS 57 HB2 0.03 -0.03 0.10 -0.04 1.87 1.94 3i9nA1 LYS 57 HB3 0.09 0.06 0.16 -0.04 1.79 2.05 3i9nA1 LYS 57 HG2 0.07 -0.00 0.09 -0.04 1.46 1.57 3i9nA1 LYS 57 HG3 0.05 0.01 -0.13 -0.04 1.46 1.36 3i9nA1 LYS 57 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 3i9nA1 LYS 57 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 3i9nA1 LYS 57 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3i9nA1 LYS 57 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 3i9nA1 ARG 58 H 0.09 0.11 0.20 -0.55 8.46 8.31 3i9nA1 ARG 58 HA 0.04 -0.03 0.35 -0.75 4.34 3.94 3i9nA1 ARG 58 HB2 0.02 0.28 -0.25 -0.04 1.90 1.92 3i9nA1 ARG 58 HB3 -0.03 -0.08 0.17 -0.04 1.80 1.83 3i9nA1 ARG 58 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.62 3i9nA1 ARG 58 HG3 -0.01 -0.03 -0.13 -0.04 1.67 1.45 3i9nA1 ARG 58 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 3i9nA1 ARG 58 HD3 -0.01 0.05 -0.07 -0.04 3.22 3.15 3i9nA1 PHE 59 H 0.44 0.16 -0.10 -0.55 8.34 8.28 3i9nA1 PHE 59 HA -0.00 0.12 0.21 -0.75 4.62 4.19 3i9nA1 PHE 59 HB2 0.14 0.34 0.10 -0.04 3.15 3.68 3i9nA1 PHE 59 HB3 0.17 -0.08 0.12 -0.04 3.06 3.23 3i9nA1 PHE 59 HD2 0.21 -0.01 -0.05 -0.04 7.28 7.39 3i9nA1 PHE 59 HE2 -0.18 0.02 -0.14 -0.04 7.38 7.04 3i9nA1 PHE 59 HZ -1.71 0.03 -0.15 -0.04 7.32 5.44 3i9nA1 PRO 60 HA -2.00 0.08 0.45 -0.51 4.44 2.46 3i9nA1 PRO 60 HB2 -0.35 0.01 0.05 -0.04 2.28 1.95 3i9nA1 PRO 60 HB3 -0.65 0.06 0.07 -0.04 2.02 1.46 3i9nA1 PRO 60 HG2 0.21 0.06 0.07 -0.04 2.03 2.33 3i9nA1 PRO 60 HG3 0.50 0.06 0.07 -0.04 2.03 2.62 3i9nA1 PRO 60 HD2 0.08 0.02 -0.07 -0.04 3.68 3.68 3i9nA1 PRO 60 HD3 0.43 0.08 0.14 -0.04 3.65 4.27 3i9nA1 GLU 61 H -0.25 0.09 -0.22 -0.55 8.60 7.68 3i9nA1 GLU 61 HA -0.30 0.00 0.41 -0.75 4.29 3.65 3i9nA1 GLU 61 HB2 -0.12 0.12 0.11 -0.04 2.09 2.16 3i9nA1 GLU 61 HB3 -0.13 0.02 0.03 -0.04 1.99 1.88 3i9nA1 GLU 61 HG2 -0.10 0.03 0.04 -0.04 2.34 2.27 3i9nA1 GLU 61 HG3 -0.17 -0.04 0.03 -0.04 2.34 2.12 3i9nA1 THR 62 H -0.26 0.50 -0.25 -0.55 8.28 7.72 3i9nA1 THR 62 HA -0.13 -0.01 0.27 -0.75 4.39 3.77 3i9nA1 THR 62 HB -0.18 0.05 0.08 -0.04 4.32 4.23 3i9nA1 THR 62 HG23 -0.08 -0.00 -0.12 -0.04 1.22 0.98 3i9nA1 VAL 63 H -0.56 0.52 -0.01 -0.55 8.24 7.63 3i9nA1 VAL 63 HA -0.25 0.19 0.53 -0.75 4.13 3.84 3i9nA1 VAL 63 HB -0.66 0.02 0.18 -0.04 2.12 1.62 3i9nA1 VAL 63 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 3i9nA1 VAL 63 HG23 -1.05 0.06 0.00 -0.04 0.95 -0.08 3i9nA1 LEU 64 H -0.46 0.54 -0.03 -0.55 8.37 7.86 3i9nA1 LEU 64 HA -0.08 0.01 0.36 -0.75 4.35 3.89 3i9nA1 LEU 64 HB2 -0.47 0.12 0.14 -0.04 1.64 1.39 3i9nA1 LEU 64 HB3 -0.22 0.06 0.06 -0.04 1.64 1.50 3i9nA1 LEU 64 HG -0.07 -0.04 -0.04 -0.04 1.64 1.46 3i9nA1 LEU 64 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.75 3i9nA1 LEU 64 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 3i9nA1 ALA 65 H -0.15 0.56 -0.13 -0.55 8.40 8.13 3i9nA1 ALA 65 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 3i9nA1 ALA 65 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 3i9nA1 ARG 66 H -0.03 0.45 -0.31 -0.55 8.46 8.01 3i9nA1 ARG 66 HA 0.24 -0.01 0.41 -0.75 4.34 4.23 3i9nA1 ARG 66 HB2 -0.00 0.13 0.24 -0.04 1.90 2.23 3i9nA1 ARG 66 HB3 0.18 -0.05 -0.07 -0.04 1.80 1.82 3i9nA1 ARG 66 HG2 -0.16 -0.08 0.01 -0.04 1.67 1.40 3i9nA1 ARG 66 HG3 -0.05 -0.00 0.07 -0.04 1.67 1.65 3i9nA1 ARG 66 HD2 -0.12 0.02 -0.00 -0.04 3.22 3.08 3i9nA1 ARG 66 HD3 -0.21 0.22 0.01 -0.04 3.22 3.20 3i9nA1 CYS 67 H 0.06 0.55 -0.17 -0.55 8.50 8.39 3i9nA1 CYS 67 HA 0.13 0.01 0.42 -0.75 4.58 4.39 3i9nA1 CYS 67 HB2 0.08 0.03 0.08 -0.04 2.97 3.12 3i9nA1 CYS 67 HB3 0.05 0.11 0.21 -0.04 2.97 3.30 3i9nA1 VAL 68 H 0.05 0.61 -0.04 -0.55 8.24 8.31 3i9nA1 VAL 68 HA 0.04 -0.01 0.42 -0.75 4.13 3.83 3i9nA1 VAL 68 HB 0.02 0.10 0.19 -0.04 2.12 2.38 3i9nA1 VAL 68 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.82 3i9nA1 VAL 68 HG23 0.00 0.01 0.02 -0.04 0.95 0.95 3i9nA1 LYS 69 H 0.09 0.65 -0.02 -0.55 8.42 8.59 3i9nA1 LYS 69 HA 0.04 -0.01 0.44 -0.75 4.32 4.04 3i9nA1 LYS 69 HB2 0.11 0.06 0.14 -0.04 1.87 2.13 3i9nA1 LYS 69 HB3 0.22 0.06 0.07 -0.04 1.79 2.10 3i9nA1 LYS 69 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 3i9nA1 LYS 69 HG3 0.05 -0.04 0.03 -0.04 1.46 1.45 3i9nA1 LYS 69 HD2 0.18 -0.01 -0.02 -0.04 1.69 1.80 3i9nA1 LYS 69 HD3 0.19 0.03 -0.08 -0.04 1.68 1.78 3i9nA1 LYS 69 HE2 0.06 0.02 -0.03 -0.04 2.99 2.99 3i9nA1 LYS 69 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 3i9nA1 TYR 70 H 0.20 0.67 -0.13 -0.55 8.29 8.48 3i9nA1 TYR 70 HA -0.09 0.02 0.52 -0.75 4.56 4.26 3i9nA1 TYR 70 HB2 -0.31 0.09 0.12 -0.04 3.06 2.91 3i9nA1 TYR 70 HB3 -0.03 0.04 0.11 -0.04 2.98 3.06 3i9nA1 TYR 70 HD2 -0.63 0.03 -0.17 -0.04 7.15 6.34 3i9nA1 TYR 70 HE2 -0.20 0.04 -0.13 -0.04 6.85 6.52 3i9nA1 THR 71 H 0.14 0.58 -0.08 -0.55 8.28 8.37 3i9nA1 THR 71 HA 0.13 0.06 0.39 -0.75 4.39 4.22 3i9nA1 THR 71 HB 0.03 0.04 0.04 -0.04 4.32 4.39 3i9nA1 THR 71 HG23 0.07 -0.01 0.05 -0.04 1.22 1.30 3i9nA1 GLU 72 H 0.02 0.40 -0.22 -0.55 8.60 8.26 3i9nA1 GLU 72 HA -0.01 0.08 0.65 -0.75 4.29 4.26 3i9nA1 GLU 72 HB2 -0.01 0.10 0.11 -0.04 2.09 2.25 3i9nA1 GLU 72 HB3 -0.02 -0.07 0.00 -0.04 1.99 1.86 3i9nA1 GLU 72 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 3i9nA1 GLU 72 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 3i9nA1 ILE 73 H -0.11 0.29 -0.26 -0.55 8.25 7.62 3i9nA1 ILE 73 HA -0.17 0.04 0.56 -0.75 4.18 3.86 3i9nA1 ILE 73 HB -0.35 0.11 0.21 -0.04 1.89 1.82 3i9nA1 ILE 73 HG12 -0.14 -0.06 0.03 -0.04 1.49 1.28 3i9nA1 ILE 73 HG13 -0.10 0.02 0.02 -0.04 1.21 1.11 3i9nA1 ILE 73 HG23 -0.63 -0.03 -0.08 -0.04 0.93 0.15 3i9nA1 ILE 73 HD13 -0.09 -0.03 -0.03 -0.04 0.88 0.69 3i9nA1 HIS 74 H -0.18 0.59 0.00 -0.55 8.41 8.28 3i9nA1 HIS 74 HA -0.10 0.19 0.88 -0.75 4.63 4.84 3i9nA1 HIS 74 HB2 -0.22 0.06 0.19 -0.04 3.26 3.25 3i9nA1 HIS 74 HB3 -0.07 -0.13 0.05 -0.04 3.20 3.01 3i9nA1 HIS 74 HD2 -0.07 -0.01 0.02 -0.04 6.97 6.87 3i9nA1 HIS 74 HE1 -0.77 -0.03 -0.01 -0.04 7.75 6.90 3i9nA1 PRO 75 HA 0.03 0.17 0.20 -0.51 4.44 4.34 3i9nA1 PRO 75 HB2 0.03 -0.01 0.00 -0.04 2.28 2.27 3i9nA1 PRO 75 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 3i9nA1 PRO 75 HG2 0.05 -0.07 0.13 -0.04 2.03 2.10 3i9nA1 PRO 75 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 3i9nA1 PRO 75 HD2 0.04 0.08 0.30 -0.04 3.68 4.05 3i9nA1 PRO 75 HD3 -0.03 0.35 0.24 -0.04 3.65 4.17 3i9nA1 GLU 76 H 0.10 0.15 -0.11 -0.55 8.60 8.19 3i9nA1 GLU 76 HA 0.11 0.10 0.56 -0.75 4.29 4.30 3i9nA1 GLU 76 HB2 0.09 0.00 0.12 -0.04 2.09 2.26 3i9nA1 GLU 76 HB3 0.08 -0.00 0.11 -0.04 1.99 2.13 3i9nA1 GLU 76 HG2 0.14 0.06 -0.32 -0.04 2.34 2.18 3i9nA1 GLU 76 HG3 0.09 0.05 -0.00 -0.04 2.34 2.43 3i9nA1 MET 77 H 0.13 0.32 -0.33 -0.55 8.47 8.04 3i9nA1 MET 77 HA 0.01 0.14 0.76 -0.75 4.52 4.69 3i9nA1 MET 77 HB2 0.18 0.22 0.10 -0.04 2.15 2.60 3i9nA1 MET 77 HB3 0.10 -0.07 0.17 -0.04 2.03 2.19 3i9nA1 MET 77 HG2 0.19 -0.06 -0.05 -0.04 2.63 2.67 3i9nA1 MET 77 HG3 0.35 -0.05 0.01 -0.04 2.56 2.82 3i9nA1 MET 77 HE3 0.02 0.02 -0.01 -0.04 2.10 2.08 3i9nA1 ARG 78 H 0.13 0.27 -0.54 -0.55 8.46 7.77 3i9nA1 ARG 78 HA 0.02 0.16 0.34 -0.75 4.34 4.11 3i9nA1 ARG 78 HB2 0.06 0.13 0.16 -0.04 1.90 2.21 3i9nA1 ARG 78 HB3 0.08 -0.04 0.09 -0.04 1.80 1.89 3i9nA1 ARG 78 HG2 0.03 -0.10 0.08 -0.04 1.67 1.64 3i9nA1 ARG 78 HG3 0.02 0.10 0.07 -0.04 1.67 1.82 3i9nA1 ARG 78 HD2 0.03 -0.10 0.02 -0.04 3.22 3.13 3i9nA1 ARG 78 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 3i9nA1 HIS 79 H 0.01 0.15 -0.43 -0.55 8.41 7.59 3i9nA1 HIS 79 HA 0.03 0.07 0.38 -0.75 4.63 4.36 3i9nA1 HIS 79 HB2 0.02 -0.05 0.13 -0.04 3.26 3.32 3i9nA1 HIS 79 HB3 0.03 -0.01 0.05 -0.04 3.20 3.23 3i9nA1 HIS 79 HD2 0.03 -0.07 -0.11 -0.04 6.97 6.76 3i9nA1 HIS 79 HE1 0.04 0.06 0.14 -0.04 7.75 7.95 3i9nA1 VAL 80 H -0.19 0.32 -0.58 -0.55 8.24 7.24 3i9nA1 VAL 80 HA -0.09 0.08 0.50 -0.75 4.13 3.86 3i9nA1 VAL 80 HB -0.14 0.22 0.11 -0.04 2.12 2.28 3i9nA1 VAL 80 HG13 -0.02 -0.06 -0.25 -0.04 0.97 0.60 3i9nA1 VAL 80 HG23 -0.43 -0.00 -0.03 -0.04 0.95 0.45 3i9nA1 ASP 81 H 0.01 0.19 0.16 -0.55 8.40 8.21 3i9nA1 ASP 81 HA 0.02 0.16 0.75 -0.75 4.63 4.81 3i9nA1 ASP 81 HB2 0.03 0.16 0.12 -0.04 2.71 2.98 3i9nA1 ASP 81 HB3 0.04 -0.04 0.21 -0.04 2.70 2.86 3i9nA1 CYS 82 H 0.03 0.28 0.16 -0.55 8.50 8.43 3i9nA1 CYS 82 HA 0.06 0.13 0.16 -0.75 4.58 4.18 3i9nA1 CYS 82 HB2 0.03 0.02 0.12 -0.04 2.97 3.10 3i9nA1 CYS 82 HB3 0.04 -0.00 -0.00 -0.04 2.97 2.97 3i9nA1 GLN 83 H 0.06 0.12 -0.07 -0.55 8.47 8.04 3i9nA1 GLN 83 HA 0.17 0.09 0.53 -0.75 4.36 4.40 3i9nA1 GLN 83 HB2 0.06 0.04 0.07 -0.04 2.15 2.29 3i9nA1 GLN 83 HB3 0.06 -0.00 0.03 -0.04 2.02 2.07 3i9nA1 GLN 83 HG2 0.07 0.04 -0.04 -0.04 2.40 2.43 3i9nA1 GLN 83 HG3 0.11 0.01 -0.20 -0.04 2.39 2.26 3i9nA1 GLN 83 HE21 0.25 0.01 0.00 -0.04 6.97 7.19 3i9nA1 GLN 83 HE22 0.23 -0.00 -0.00 -0.04 7.69 7.88 3i9nA1 SER 84 H 0.07 0.06 -0.29 -0.55 8.46 7.75 3i9nA1 SER 84 HA 0.05 0.06 0.51 -0.75 4.49 4.36 3i9nA1 SER 84 HB2 0.04 0.04 0.14 -0.04 3.95 4.14 3i9nA1 SER 84 HB3 0.04 0.05 -0.04 -0.04 3.93 3.94 3i9nA1 VAL 85 H 0.08 0.51 -0.21 -0.55 8.24 8.07 3i9nA1 VAL 85 HA 0.06 0.05 0.36 -0.75 4.13 3.84 3i9nA1 VAL 85 HB 0.11 0.10 0.12 -0.04 2.12 2.41 3i9nA1 VAL 85 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 3i9nA1 VAL 85 HG23 0.04 0.07 -0.11 -0.04 0.95 0.90 3i9nA1 TRP 86 H 0.28 0.55 -0.09 -0.55 7.97 8.17 3i9nA1 TRP 86 HA 0.05 0.02 0.34 -0.75 4.62 4.28 3i9nA1 TRP 86 HB2 -0.04 0.02 0.12 -0.04 3.23 3.29 3i9nA1 TRP 86 HB3 -0.01 0.07 0.22 -0.04 3.23 3.46 3i9nA1 TRP 86 HD1 -0.01 0.04 -0.06 -0.04 7.22 7.15 3i9nA1 TRP 86 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.11 3i9nA1 TRP 86 HE3 -0.26 0.05 0.03 -0.04 7.59 7.37 3i9nA1 TRP 86 HZ2 0.04 0.01 0.01 -0.04 7.44 7.46 3i9nA1 TRP 86 HZ3 -0.93 0.07 -0.08 -0.04 7.13 6.15 3i9nA1 TRP 86 HH2 0.17 -0.01 -0.09 -0.04 7.19 7.21 3i9nA1 ASP 87 H 0.09 0.56 -0.27 -0.55 8.40 8.23 3i9nA1 ASP 87 HA -0.32 -0.05 0.33 -0.75 4.63 3.83 3i9nA1 ASP 87 HB2 0.01 0.15 0.16 -0.04 2.71 2.98 3i9nA1 ASP 87 HB3 -0.05 -0.04 0.00 -0.04 2.70 2.58 3i9nA1 ALA 88 H -0.04 0.43 -0.42 -0.55 8.40 7.83 3i9nA1 ALA 88 HA -0.07 0.05 0.49 -0.75 4.34 4.05 3i9nA1 ALA 88 HB3 -0.01 -0.00 -0.05 -0.04 1.41 1.31 3i9nA1 PHE 89 H -0.02 0.47 -0.14 -0.55 8.34 8.10 3i9nA1 PHE 89 HA 0.01 0.03 0.47 -0.75 4.62 4.38 3i9nA1 PHE 89 HB2 -0.10 0.11 0.11 -0.04 3.15 3.23 3i9nA1 PHE 89 HB3 -0.47 -0.01 0.17 -0.04 3.06 2.71 3i9nA1 PHE 89 HD2 -0.01 -0.01 -0.11 -0.04 7.28 7.11 3i9nA1 PHE 89 HE2 -0.88 -0.00 -0.15 -0.04 7.38 6.30 3i9nA1 PHE 89 HZ -1.91 -0.00 -0.13 -0.04 7.32 5.23 3i9nA1 LYS 90 H -0.90 0.66 0.06 -0.55 8.42 7.70 3i9nA1 LYS 90 HA -0.65 -0.05 0.39 -0.75 4.32 3.25 3i9nA1 LYS 90 HB2 -0.78 0.11 0.09 -0.04 1.87 1.26 3i9nA1 LYS 90 HB3 -0.43 0.01 -0.15 -0.04 1.79 1.18 3i9nA1 LYS 90 HG2 -0.38 -0.06 0.03 -0.04 1.46 1.00 3i9nA1 LYS 90 HG3 -1.77 0.00 0.01 -0.04 1.46 -0.34 3i9nA1 LYS 90 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.60 3i9nA1 LYS 90 HD3 0.45 -0.05 -0.01 -0.04 1.68 2.02 3i9nA1 LYS 90 HE2 -0.23 -0.01 -0.08 -0.04 2.99 2.64 3i9nA1 LYS 90 HE3 -0.20 0.07 -0.02 -0.04 2.99 2.80 3i9nA1 GLY 91 H -0.26 0.49 -0.26 -0.55 8.43 7.86 3i9nA1 GLY 91 HA2 -0.19 -0.00 0.40 -0.51 4.01 3.70 3i9nA1 GLY 91 HA3 -0.14 0.06 0.31 -0.51 4.01 3.74 3i9nA1 ALA 92 H -0.06 0.38 -0.63 -0.55 8.40 7.54 3i9nA1 ALA 92 HA -0.16 0.16 0.81 -0.75 4.34 4.40 3i9nA1 ALA 92 HB3 -0.41 -0.01 -0.01 -0.04 1.41 0.95 3i9nA1 PHE 93 H -0.18 0.33 -0.03 -0.55 8.34 7.91 3i9nA1 PHE 93 HA -0.01 0.19 0.86 -0.75 4.62 4.91 3i9nA1 PHE 93 HB2 0.12 -0.13 0.03 -0.04 3.15 3.12 3i9nA1 PHE 93 HB3 0.18 0.03 -0.20 -0.04 3.06 3.03 3i9nA1 PHE 93 HD2 0.18 -0.04 -0.15 -0.04 7.28 7.23 3i9nA1 PHE 93 HE2 -0.00 -0.02 -0.27 -0.04 7.38 7.05 3i9nA1 PHE 93 HZ 0.18 -0.04 -0.09 -0.04 7.32 7.33 3i9nA1 ILE 94 H -0.60 0.59 0.21 -0.55 8.25 7.90 3i9nA1 ILE 94 HA -0.30 -0.07 0.38 -0.75 4.18 3.44 3i9nA1 ILE 94 HB -0.39 0.16 0.05 -0.04 1.89 1.66 3i9nA1 ILE 94 HG12 -1.11 -0.04 0.05 -0.04 1.49 0.36 3i9nA1 ILE 94 HG13 -0.33 -0.05 0.00 -0.04 1.21 0.79 3i9nA1 ILE 94 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.56 3i9nA1 ILE 94 HD13 -0.14 0.01 -0.08 -0.04 0.88 0.64 3i9nA1 SER 95 H -0.04 0.10 0.35 -0.55 8.46 8.32 3i9nA1 SER 95 HA -0.03 0.37 0.52 -0.75 4.49 4.60 3i9nA1 SER 95 HB2 -0.06 0.24 -0.34 -0.04 3.95 3.74 3i9nA1 SER 95 HB3 -0.05 -0.10 0.17 -0.04 3.93 3.91 3i9nA1 LYS 96 H 0.06 0.33 -0.39 -0.55 8.42 7.87 3i9nA1 LYS 96 HA 0.22 0.08 0.79 -0.75 4.32 4.66 3i9nA1 LYS 96 HB2 0.08 0.09 -0.25 -0.04 1.87 1.76 3i9nA1 LYS 96 HB3 0.10 -0.05 -0.10 -0.04 1.79 1.69 3i9nA1 LYS 96 HG2 0.09 -0.06 -0.03 -0.04 1.46 1.41 3i9nA1 LYS 96 HG3 0.02 0.17 -0.38 -0.04 1.46 1.23 3i9nA1 LYS 96 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 3i9nA1 LYS 96 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.54 3i9nA1 LYS 96 HE2 -0.04 0.04 -0.20 -0.04 2.99 2.75 3i9nA1 LYS 96 HE3 -0.03 0.04 -0.66 -0.04 2.99 2.30 3i9nA1 HIS 97 H 0.24 0.16 0.07 -0.55 8.41 8.34 3i9nA1 HIS 97 HA 0.18 0.10 0.44 -0.75 4.63 4.60 3i9nA1 HIS 97 HB2 -0.17 0.05 0.11 -0.04 3.26 3.21 3i9nA1 HIS 97 HB3 -0.05 -0.01 0.14 -0.04 3.20 3.23 3i9nA1 HIS 97 HD2 -0.18 0.02 0.02 -0.04 6.97 6.78 3i9nA1 HIS 97 HE1 0.28 0.05 -0.06 -0.04 7.75 7.98 3i9nA1 PRO 98 HA 0.00 0.13 0.27 -0.51 4.44 4.33 3i9nA1 PRO 98 HB2 -0.41 -0.02 0.21 -0.04 2.28 2.01 3i9nA1 PRO 98 HB3 -0.08 -0.02 0.19 -0.04 2.02 2.07 3i9nA1 PRO 98 HG2 -0.15 -0.01 0.06 -0.04 2.03 1.89 3i9nA1 PRO 98 HG3 0.13 0.23 0.15 -0.04 2.03 2.51 3i9nA1 PRO 98 HD2 -0.39 0.02 0.20 -0.04 3.68 3.47 3i9nA1 PRO 98 HD3 0.02 0.25 0.15 -0.04 3.65 4.02 3i9nA1 CYS 99 H 0.56 0.03 -0.62 -0.55 8.50 7.92 3i9nA1 CYS 99 HA -0.11 0.23 0.74 -0.75 4.58 4.70 3i9nA1 CYS 99 HB2 0.10 -0.01 -0.01 -0.04 2.97 3.01 3i9nA1 CYS 99 HB3 -0.06 -0.01 0.11 -0.04 2.97 2.98 3i9nA1 ASP 100 H 0.08 0.56 0.04 -0.55 8.40 8.54 3i9nA1 ASP 100 HA -0.04 0.18 0.78 -0.75 4.63 4.80 3i9nA1 ASP 100 HB2 -0.12 -0.09 -0.06 -0.04 2.71 2.40 3i9nA1 ASP 100 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 3i9nA1 ILE 101 H 0.02 0.38 -0.15 -0.55 8.25 7.95 3i9nA1 ILE 101 HA 0.03 0.08 0.45 -0.75 4.18 3.99 3i9nA1 ILE 101 HB 0.08 -0.00 -0.37 -0.04 1.89 1.56 3i9nA1 ILE 101 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.41 3i9nA1 ILE 101 HG13 0.07 -0.11 -0.12 -0.04 1.21 1.01 3i9nA1 ILE 101 HG23 0.11 0.03 -0.17 -0.04 0.93 0.86 3i9nA1 ILE 101 HD13 0.09 0.04 -0.15 -0.04 0.88 0.82 3i9nA1 THR 102 H 0.01 0.18 0.18 -0.55 8.28 8.11 3i9nA1 THR 102 HA 0.05 0.28 0.96 -0.75 4.39 4.93 3i9nA1 THR 102 HB 0.02 -0.16 0.09 -0.04 4.32 4.23 3i9nA1 THR 102 HG23 0.01 0.07 -0.13 -0.04 1.22 1.12 3i9nA1 GLU 103 H 0.05 0.21 0.14 -0.55 8.60 8.46 3i9nA1 GLU 103 HA 0.14 0.14 0.38 -0.75 4.29 4.20 3i9nA1 GLU 103 HB2 0.04 0.01 0.15 -0.04 2.09 2.25 3i9nA1 GLU 103 HB3 0.04 0.04 0.00 -0.04 1.99 2.03 3i9nA1 GLU 103 HG2 0.02 0.02 0.01 -0.04 2.34 2.36 3i9nA1 GLU 103 HG3 0.06 0.03 0.06 -0.04 2.34 2.44 3i9nA1 GLU 104 H 0.03 0.08 -0.13 -0.55 8.60 8.04 3i9nA1 GLU 104 HA 0.02 0.10 0.31 -0.75 4.29 3.96 3i9nA1 GLU 104 HB2 0.00 0.02 -0.04 -0.04 2.09 2.03 3i9nA1 GLU 104 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 3i9nA1 GLU 104 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 3i9nA1 GLU 104 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 3i9nA1 ASP 105 H -0.00 0.06 -0.47 -0.55 8.40 7.44 3i9nA1 ASP 105 HA -0.07 0.06 0.47 -0.75 4.63 4.34 3i9nA1 ASP 105 HB2 -0.12 0.28 0.20 -0.04 2.71 3.03 3i9nA1 ASP 105 HB3 -0.29 0.19 0.12 -0.04 2.70 2.68 3i9nA1 TYR 106 H 0.09 0.40 -0.41 -0.55 8.29 7.82 3i9nA1 TYR 106 HA -0.00 0.13 0.63 -0.75 4.56 4.56 3i9nA1 TYR 106 HB2 -0.01 0.15 0.09 -0.04 3.06 3.25 3i9nA1 TYR 106 HB3 -0.05 -0.10 0.10 -0.04 2.98 2.90 3i9nA1 TYR 106 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 3i9nA1 TYR 106 HE2 0.12 -0.03 -0.08 -0.04 6.85 6.82 3i9nA1 GLN 107 H 0.03 0.56 -0.33 -0.55 8.47 8.19 3i9nA1 GLN 107 HA 0.03 0.00 0.26 -0.75 4.36 3.89 3i9nA1 GLN 107 HB2 0.01 0.15 0.10 -0.04 2.15 2.37 3i9nA1 GLN 107 HB3 0.01 -0.05 -0.04 -0.04 2.02 1.90 3i9nA1 GLN 107 HG2 0.02 -0.08 0.06 -0.04 2.40 2.37 3i9nA1 GLN 107 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 3i9nA1 GLN 107 HE21 0.01 -0.02 -0.13 -0.04 6.97 6.79 3i9nA1 GLN 107 HE22 0.04 0.17 -0.41 -0.04 7.69 7.45 3i9nA1 PRO 108 HA 0.00 0.06 0.60 -0.51 4.44 4.60 3i9nA1 PRO 108 HB2 -0.01 0.02 0.03 -0.04 2.28 2.27 3i9nA1 PRO 108 HB3 -0.01 0.01 0.04 -0.04 2.02 2.01 3i9nA1 PRO 108 HG2 -0.03 0.16 0.04 -0.04 2.03 2.16 3i9nA1 PRO 108 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 3i9nA1 PRO 108 HD2 -0.01 0.24 -0.05 -0.04 3.68 3.83 3i9nA1 PRO 108 HD3 -0.00 0.09 0.00 -0.04 3.65 3.70 3i9nA1 LEU 109 H 0.02 0.27 -0.25 -0.55 8.37 7.86 3i9nA1 LEU 109 HA -0.00 0.00 0.35 -0.75 4.35 3.94 3i9nA1 LEU 109 HB2 0.00 0.06 -0.11 -0.04 1.64 1.56 3i9nA1 LEU 109 HB3 0.05 0.21 0.06 -0.04 1.64 1.92 3i9nA1 LEU 109 HG -0.08 -0.03 -0.28 -0.04 1.64 1.22 3i9nA1 LEU 109 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3i9nA1 LEU 109 HD23 -0.46 -0.00 -0.07 -0.04 0.89 0.32 3i9nA1 MET 110 H 0.01 0.48 -0.19 -0.55 8.47 8.21 3i9nA1 MET 110 HA -0.05 -0.02 0.22 -0.75 4.52 3.91 3i9nA1 MET 110 HB2 -0.01 0.12 0.06 -0.04 2.15 2.28 3i9nA1 MET 110 HB3 -0.03 -0.03 -0.06 -0.04 2.03 1.87 3i9nA1 MET 110 HG2 -0.01 0.33 -0.02 -0.04 2.63 2.89 3i9nA1 MET 110 HG3 -0.02 -0.05 -0.16 -0.04 2.56 2.30 3i9nA1 MET 110 HE3 -0.26 -0.03 -0.11 -0.04 2.10 1.67 3i9nA1 LYS 111 H 0.00 0.43 -0.30 -0.55 8.42 8.00 3i9nA1 LYS 111 HA 0.01 0.05 0.53 -0.75 4.32 4.15 3i9nA1 LYS 111 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 3i9nA1 LYS 111 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 3i9nA1 LYS 111 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 3i9nA1 LYS 111 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 3i9nA1 LYS 111 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3i9nA1 LYS 111 HD3 0.02 0.01 -0.10 -0.04 1.68 1.57 3i9nA1 LYS 111 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 3i9nA1 LYS 111 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3i9nA1 LEU 112 H 0.01 0.48 -0.04 -0.55 8.37 8.27 3i9nA1 LEU 112 HA 0.04 0.03 0.45 -0.75 4.35 4.11 3i9nA1 LEU 112 HB2 0.01 0.08 0.11 -0.04 1.64 1.81 3i9nA1 LEU 112 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 3i9nA1 LEU 112 HG 0.02 0.06 0.00 -0.04 1.64 1.68 3i9nA1 LEU 112 HD13 0.02 -0.05 -0.22 -0.04 0.93 0.64 3i9nA1 LEU 112 HD23 0.03 -0.02 0.00 -0.04 0.89 0.87 3i9nA1 GLY 113 H 0.00 0.36 -0.49 -0.55 8.43 7.75 3i9nA1 GLY 113 HA2 -0.01 0.08 0.52 -0.51 4.01 4.09 3i9nA1 GLY 113 HA3 -0.02 -0.10 0.22 -0.51 4.01 3.60 3i9nA1 THR 114 H 0.03 0.33 -0.48 -0.55 8.28 7.61 3i9nA1 THR 114 HA 0.02 -0.03 0.39 -0.75 4.39 4.01 3i9nA1 THR 114 HB 0.06 -0.03 0.01 -0.04 4.32 4.32 3i9nA1 THR 114 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 3i9nA1 GLN 115 H 0.03 0.18 0.19 -0.55 8.47 8.33 3i9nA1 GLN 115 HA 0.07 0.11 0.71 -0.75 4.36 4.50 3i9nA1 GLN 115 HB2 0.04 0.16 -0.18 -0.04 2.15 2.13 3i9nA1 GLN 115 HB3 0.05 -0.10 0.04 -0.04 2.02 1.96 3i9nA1 GLN 115 HG2 0.05 0.08 -0.37 -0.04 2.40 2.12 3i9nA1 GLN 115 HG3 0.08 0.03 0.03 -0.04 2.39 2.48 3i9nA1 GLN 115 HE21 0.17 0.02 0.05 -0.04 6.97 7.17 3i9nA1 GLN 115 HE22 0.08 0.10 -0.02 -0.04 7.69 7.81 3i9nA1 THR 116 H 0.04 0.17 0.10 -0.55 8.28 8.03 3i9nA1 THR 116 HA 0.00 0.16 0.87 -0.75 4.39 4.67 3i9nA1 THR 116 HB 0.00 -0.03 0.12 -0.04 4.32 4.38 3i9nA1 THR 116 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 3i9nA1 VAL 117 H -0.03 0.24 0.10 -0.55 8.24 8.00 3i9nA1 VAL 117 HA -0.18 0.21 0.71 -0.75 4.13 4.12 3i9nA1 VAL 117 HB -0.31 0.08 -0.02 -0.04 2.12 1.83 3i9nA1 VAL 117 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 3i9nA1 VAL 117 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.81 3i9nA1 PRO 118 HA -0.09 0.01 0.46 -0.51 4.44 4.30 3i9nA1 PRO 118 HB2 -0.15 0.02 0.15 -0.04 2.28 2.26 3i9nA1 PRO 118 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 3i9nA1 PRO 118 HG2 -0.21 0.12 0.07 -0.04 2.03 1.97 3i9nA1 PRO 118 HG3 -0.12 0.02 0.04 -0.04 2.03 1.93 3i9nA1 PRO 118 HD2 -1.21 0.13 0.14 -0.04 3.68 2.70 3i9nA1 PRO 118 HD3 -0.35 0.16 0.10 -0.04 3.65 3.52 3i9nA1 CYS 119 H -0.05 0.12 0.24 -0.55 8.50 8.26 3i9nA1 CYS 119 HA -0.10 0.14 0.18 -0.75 4.58 4.05 3i9nA1 CYS 119 HB2 -0.06 0.11 0.12 -0.04 2.97 3.10 3i9nA1 CYS 119 HB3 -0.06 0.09 0.18 -0.04 2.97 3.15 3i9nA1 ASN 120 H -0.01 0.01 -0.20 -0.55 8.53 7.78 3i9nA1 ASN 120 HA 0.00 0.38 0.69 -0.75 4.76 5.07 3i9nA1 ASN 120 HB2 0.04 -0.02 0.17 -0.04 2.88 3.02 3i9nA1 ASN 120 HB3 0.01 -0.04 0.00 -0.04 2.79 2.72 3i9nA1 ASN 120 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 3i9nA1 ASN 120 HD22 0.06 -0.02 0.01 -0.04 7.74 7.75 3i9nA1 LYS 121 H 0.04 0.41 -0.45 -0.55 8.42 7.86 3i9nA1 LYS 121 HA 0.19 0.21 0.90 -0.75 4.32 4.86 3i9nA1 LYS 121 HB2 0.24 0.03 0.12 -0.04 1.87 2.23 3i9nA1 LYS 121 HB3 0.42 0.14 0.34 -0.04 1.79 2.66 3i9nA1 LYS 121 HG2 0.16 0.04 -0.11 -0.04 1.46 1.50 3i9nA1 LYS 121 HG3 0.11 -0.21 -0.29 -0.04 1.46 1.03 3i9nA1 LYS 121 HD2 0.20 -0.07 0.04 -0.04 1.69 1.82 3i9nA1 LYS 121 HD3 0.27 0.35 0.13 -0.04 1.68 2.39 3i9nA1 LYS 121 HE2 0.09 -0.09 -0.03 -0.04 2.99 2.91 3i9nA1 LYS 121 HE3 0.11 -0.01 0.02 -0.04 2.99 3.06 3i9nA1 ILE 122 H 0.06 0.23 -0.18 -0.55 8.25 7.82 3i9nA1 ILE 122 HA 0.20 0.20 0.66 -0.75 4.18 4.48 3i9nA1 ILE 122 HB -0.11 0.04 0.13 -0.04 1.89 1.91 3i9nA1 ILE 122 HG12 -0.10 0.01 -0.12 -0.04 1.49 1.24 3i9nA1 ILE 122 HG13 -0.10 0.06 -0.10 -0.04 1.21 1.03 3i9nA1 ILE 122 HG23 -0.26 -0.01 -0.16 -0.04 0.93 0.45 3i9nA1 ILE 122 HD13 -0.62 -0.02 -0.11 -0.04 0.88 0.10 3i9nA1 LEU 123 H 0.27 0.67 0.23 -0.55 8.37 8.98 3i9nA1 LEU 123 HA -0.01 0.26 1.00 -0.75 4.35 4.85 3i9nA1 LEU 123 HB2 0.05 0.04 -0.11 -0.04 1.64 1.59 3i9nA1 LEU 123 HB3 0.17 -0.08 -0.11 -0.04 1.64 1.58 3i9nA1 LEU 123 HG 0.09 -0.02 -0.36 -0.04 1.64 1.31 3i9nA1 LEU 123 HD13 -0.39 0.00 -0.16 -0.04 0.93 0.34 3i9nA1 LEU 123 HD23 0.01 -0.04 -0.09 -0.04 0.89 0.73 3i9nA1 LEU 124 H -0.04 0.89 0.31 -0.55 8.37 8.99 3i9nA1 LEU 124 HA 0.11 0.08 0.93 -0.75 4.35 4.71 3i9nA1 LEU 124 HB2 -0.14 0.02 0.02 -0.04 1.64 1.50 3i9nA1 LEU 124 HB3 -0.05 -0.11 0.11 -0.04 1.64 1.55 3i9nA1 LEU 124 HG 0.03 0.08 -0.11 -0.04 1.64 1.60 3i9nA1 LEU 124 HD13 0.17 0.01 -0.12 -0.04 0.93 0.95 3i9nA1 LEU 124 HD23 0.21 0.01 -0.10 -0.04 0.89 0.97 3i9nA1 TRP 125 H -0.52 0.25 0.24 -0.55 7.97 7.40 3i9nA1 TRP 125 HA -0.25 0.23 0.72 -0.75 4.62 4.57 3i9nA1 TRP 125 HB2 -0.07 -0.05 -0.00 -0.04 3.23 3.07 3i9nA1 TRP 125 HB3 -0.10 0.13 -0.18 -0.04 3.23 3.04 3i9nA1 TRP 125 HD1 -0.04 0.18 -0.17 -0.04 7.22 7.16 3i9nA1 TRP 125 HE1 0.13 -0.07 0.03 -0.04 10.20 10.26 3i9nA1 TRP 125 HE3 -0.03 -0.17 -0.41 -0.04 7.59 6.93 3i9nA1 TRP 125 HZ2 -0.02 0.07 0.00 -0.04 7.44 7.45 3i9nA1 TRP 125 HZ3 -0.05 -0.11 0.02 -0.04 7.13 6.94 3i9nA1 TRP 125 HH2 -0.13 0.07 0.01 -0.04 7.19 7.10 3i9nA1 SER 126 H 0.11 0.66 0.23 -0.55 8.46 8.90 3i9nA1 SER 126 HA -0.12 0.07 0.78 -0.75 4.49 4.47 3i9nA1 SER 126 HB2 -0.16 0.04 -0.13 -0.04 3.95 3.66 3i9nA1 SER 126 HB3 0.02 0.09 0.17 -0.04 3.93 4.17 3i9nA1 ARG 127 H 0.41 0.17 0.10 -0.55 8.46 8.59 3i9nA1 ARG 127 HA 0.20 0.03 0.36 -0.75 4.34 4.18 3i9nA1 ARG 127 HB2 0.07 0.18 -0.25 -0.04 1.90 1.86 3i9nA1 ARG 127 HB3 0.06 0.02 0.29 -0.04 1.80 2.13 3i9nA1 ARG 127 HG2 0.03 0.04 0.09 -0.04 1.67 1.79 3i9nA1 ARG 127 HG3 0.06 -0.05 0.09 -0.04 1.67 1.72 3i9nA1 ARG 127 HD2 0.01 0.03 -0.08 -0.04 3.22 3.15 3i9nA1 ARG 127 HD3 -0.01 0.04 0.01 -0.04 3.22 3.23 3i9nA1 ILE 128 H 0.42 0.04 -0.41 -0.55 8.25 7.75 3i9nA1 ILE 128 HA 0.02 0.17 0.63 -0.75 4.18 4.25 3i9nA1 ILE 128 HB 0.06 0.09 -0.26 -0.04 1.89 1.74 3i9nA1 ILE 128 HG12 0.01 -0.13 0.02 -0.04 1.49 1.35 3i9nA1 ILE 128 HG13 0.01 0.01 0.04 -0.04 1.21 1.24 3i9nA1 ILE 128 HG23 0.12 -0.00 -0.28 -0.04 0.93 0.72 3i9nA1 ILE 128 HD13 0.03 0.02 -0.07 -0.04 0.88 0.82 3i9nA1 LYS 129 H -0.15 0.22 -0.04 -0.55 8.42 7.89 3i9nA1 LYS 129 HA -1.55 0.07 0.17 -0.75 4.32 2.27 3i9nA1 LYS 129 HB2 -0.53 -0.03 0.08 -0.04 1.87 1.35 3i9nA1 LYS 129 HB3 -0.28 0.03 0.09 -0.04 1.79 1.59 3i9nA1 LYS 129 HG2 -0.46 0.05 -0.26 -0.04 1.46 0.75 3i9nA1 LYS 129 HG3 -0.91 -0.01 0.01 -0.04 1.46 0.51 3i9nA1 LYS 129 HD2 -0.11 -0.04 -0.00 -0.04 1.69 1.50 3i9nA1 LYS 129 HD3 -0.19 0.06 -0.04 -0.04 1.68 1.46 3i9nA1 LYS 129 HE2 -0.37 0.07 -0.05 -0.04 2.99 2.60 3i9nA1 LYS 129 HE3 -0.19 -0.04 -0.01 -0.04 2.99 2.71 3i9nA1 ASP 130 H -0.14 0.07 -0.14 -0.55 8.40 7.64 3i9nA1 ASP 130 HA -0.09 0.14 0.28 -0.75 4.63 4.21 3i9nA1 ASP 130 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.64 3i9nA1 ASP 130 HB3 -0.03 0.10 -0.03 -0.04 2.70 2.70 3i9nA1 LEU 131 H -0.04 0.07 -0.21 -0.55 8.37 7.64 3i9nA1 LEU 131 HA 0.05 0.13 0.42 -0.75 4.35 4.20 3i9nA1 LEU 131 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 3i9nA1 LEU 131 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 3i9nA1 LEU 131 HG 0.10 0.01 -0.01 -0.04 1.64 1.70 3i9nA1 LEU 131 HD13 0.22 0.01 -0.08 -0.04 0.93 1.04 3i9nA1 LEU 131 HD23 0.14 0.00 0.04 -0.04 0.89 1.03 3i9nA1 ALA 132 H -0.13 0.29 -0.24 -0.55 8.40 7.77 3i9nA1 ALA 132 HA 0.01 0.07 0.35 -0.75 4.34 4.01 3i9nA1 ALA 132 HB3 -0.37 0.02 0.02 -0.04 1.41 1.04 3i9nA1 HIS 133 H -0.06 0.43 -0.13 -0.55 8.41 8.11 3i9nA1 HIS 133 HA 0.01 0.04 0.52 -0.75 4.63 4.45 3i9nA1 HIS 133 HB2 -0.11 0.05 0.05 -0.04 3.26 3.21 3i9nA1 HIS 133 HB3 -0.02 0.07 -0.03 -0.04 3.20 3.18 3i9nA1 HIS 133 HD2 0.07 0.10 -0.11 -0.04 6.97 6.99 3i9nA1 HIS 133 HE1 -0.93 -0.10 -0.00 -0.04 7.75 6.68 3i9nA1 GLN 134 H 0.06 0.50 -0.07 -0.55 8.47 8.41 3i9nA1 GLN 134 HA 0.03 0.07 0.53 -0.75 4.36 4.24 3i9nA1 GLN 134 HB2 0.05 0.06 0.24 -0.04 2.15 2.46 3i9nA1 GLN 134 HB3 0.06 0.01 -0.07 -0.04 2.02 1.97 3i9nA1 GLN 134 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 3i9nA1 GLN 134 HG3 0.02 0.00 0.04 -0.04 2.39 2.41 3i9nA1 GLN 134 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.86 3i9nA1 GLN 134 HE22 0.01 0.05 -0.03 -0.04 7.69 7.67 3i9nA1 PHE 135 H 0.19 0.50 -0.32 -0.55 8.34 8.15 3i9nA1 PHE 135 HA -0.04 0.02 0.42 -0.75 4.62 4.26 3i9nA1 PHE 135 HB2 0.13 -0.02 0.11 -0.04 3.15 3.33 3i9nA1 PHE 135 HB3 0.05 0.26 0.25 -0.04 3.06 3.58 3i9nA1 PHE 135 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 3i9nA1 PHE 135 HE2 0.10 0.02 -0.10 -0.04 7.38 7.36 3i9nA1 PHE 135 HZ 0.34 0.04 -0.08 -0.04 7.32 7.58 3i9nA1 THR 136 H 0.16 0.52 0.06 -0.55 8.28 8.47 3i9nA1 THR 136 HA -0.20 -0.07 0.39 -0.75 4.39 3.75 3i9nA1 THR 136 HB -0.06 0.16 0.15 -0.04 4.32 4.53 3i9nA1 THR 136 HG23 0.16 -0.04 -0.14 -0.04 1.22 1.16 3i9nA1 GLN 137 H -0.02 0.25 -0.79 -0.55 8.47 7.37 3i9nA1 GLN 137 HA -0.02 0.03 0.45 -0.75 4.36 4.07 3i9nA1 GLN 137 HB2 0.01 0.23 0.24 -0.04 2.15 2.59 3i9nA1 GLN 137 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 3i9nA1 GLN 137 HG2 0.02 -0.10 0.00 -0.04 2.40 2.28 3i9nA1 GLN 137 HG3 0.00 -0.01 0.01 -0.04 2.39 2.36 3i9nA1 GLN 137 HE21 0.12 -0.11 -0.07 -0.04 6.97 6.87 3i9nA1 GLN 137 HE22 0.08 0.18 -0.13 -0.04 7.69 7.77 3i9nA1 VAL 138 H -0.15 0.29 -0.12 -0.55 8.24 7.71 3i9nA1 VAL 138 HA -0.10 0.11 0.66 -0.75 4.13 4.04 3i9nA1 VAL 138 HB -0.23 -0.03 0.11 -0.04 2.12 1.93 3i9nA1 VAL 138 HG13 -0.13 -0.01 -0.12 -0.04 0.97 0.67 3i9nA1 VAL 138 HG23 -0.08 0.04 0.01 -0.04 0.95 0.87 3i9nA1 GLN 139 H -0.43 0.49 0.15 -0.55 8.47 8.13 3i9nA1 GLN 139 HA -0.24 0.12 0.47 -0.75 4.36 3.96 3i9nA1 GLN 139 HB2 -0.63 0.04 0.15 -0.04 2.15 1.67 3i9nA1 GLN 139 HB3 -0.27 -0.28 0.07 -0.04 2.02 1.50 3i9nA1 GLN 139 HG2 -0.88 0.02 0.03 -0.04 2.40 1.53 3i9nA1 GLN 139 HG3 -0.38 -0.04 -0.02 -0.04 2.39 1.91 3i9nA1 GLN 139 HE21 -0.11 0.04 0.04 -0.04 6.97 6.89 3i9nA1 GLN 139 HE22 -0.26 -0.00 0.02 -0.04 7.69 7.40 3i9nA1 ARG 140 H -0.24 0.23 -0.06 -0.55 8.46 7.83 3i9nA1 ARG 140 HA -0.23 0.16 0.37 -0.75 4.34 3.89 3i9nA1 ARG 140 HB2 -0.09 0.09 -0.17 -0.04 1.90 1.69 3i9nA1 ARG 140 HB3 -0.08 0.13 0.22 -0.04 1.80 2.04 3i9nA1 ARG 140 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.61 3i9nA1 ARG 140 HG3 -0.04 -0.05 0.13 -0.04 1.67 1.66 3i9nA1 ARG 140 HD2 -0.08 0.15 0.11 -0.04 3.22 3.37 3i9nA1 ARG 140 HD3 -0.00 -0.04 0.05 -0.04 3.22 3.19 3i9nA1 ASP 141 H -0.17 -0.15 -1.31 -0.55 8.40 6.22 3i9nA1 ASP 141 HA 0.02 0.08 0.40 -0.75 4.63 4.37 3i9nA1 ASP 141 HB2 -0.07 0.09 0.02 -0.04 2.71 2.71 3i9nA1 ASP 141 HB3 -0.02 -0.05 -0.08 -0.04 2.70 2.51 3i9nA1 MET 142 H -0.25 -0.02 -0.17 -0.55 8.47 7.48 3i9nA1 MET 142 HA 0.19 0.39 0.96 -0.75 4.52 5.31 3i9nA1 MET 142 HB2 0.23 -0.14 -0.07 -0.04 2.15 2.13 3i9nA1 MET 142 HB3 0.22 0.01 -0.10 -0.04 2.03 2.12 3i9nA1 MET 142 HG2 0.21 0.12 -0.12 -0.04 2.63 2.80 3i9nA1 MET 142 HG3 0.15 -0.11 -0.41 -0.04 2.56 2.16 3i9nA1 MET 142 HE3 0.14 0.01 -0.08 -0.04 2.10 2.13 3i9nA1 PHE 143 H 0.41 0.58 0.26 -0.55 8.34 9.03 3i9nA1 PHE 143 HA 0.18 0.11 0.82 -0.75 4.62 4.98 3i9nA1 PHE 143 HB2 0.23 -0.03 0.03 -0.04 3.15 3.34 3i9nA1 PHE 143 HB3 0.24 0.03 -0.07 -0.04 3.06 3.21 3i9nA1 PHE 143 HD2 0.12 0.12 -0.01 -0.04 7.28 7.48 3i9nA1 PHE 143 HE2 0.08 0.11 -0.02 -0.04 7.38 7.51 3i9nA1 PHE 143 HZ 0.07 -0.00 -0.03 -0.04 7.32 7.32 3i9nA1 THR 144 H 0.19 0.13 0.12 -0.55 8.28 8.17 3i9nA1 THR 144 HA 0.41 0.45 0.93 -0.75 4.39 5.43 3i9nA1 THR 144 HB 0.42 -0.13 0.16 -0.04 4.32 4.72 3i9nA1 THR 144 HG23 -0.17 0.04 -0.08 -0.04 1.22 0.97 3i9nA1 LEU 145 H 0.07 0.17 0.15 -0.55 8.37 8.21 3i9nA1 LEU 145 HA -1.07 0.16 0.39 -0.75 4.35 3.08 3i9nA1 LEU 145 HB2 -0.76 0.08 0.10 -0.04 1.64 1.03 3i9nA1 LEU 145 HB3 0.01 -0.09 0.13 -0.04 1.64 1.65 3i9nA1 LEU 145 HG 0.36 -0.02 -0.21 -0.04 1.64 1.73 3i9nA1 LEU 145 HD13 -0.21 0.00 -0.04 -0.04 0.93 0.64 3i9nA1 LEU 145 HD23 0.18 0.00 -0.08 -0.04 0.89 0.96 3i9nA1 GLU 146 H 0.38 0.03 -0.23 -0.55 8.60 8.24 3i9nA1 GLU 146 HA 0.34 0.04 0.25 -0.75 4.29 4.17 3i9nA1 GLU 146 HB2 0.65 -0.03 -0.05 -0.04 2.09 2.62 3i9nA1 GLU 146 HB3 0.24 0.12 0.01 -0.04 1.99 2.32 3i9nA1 GLU 146 HG2 0.03 0.00 -0.00 -0.04 2.34 2.33 3i9nA1 GLU 146 HG3 0.34 0.09 -0.01 -0.04 2.34 2.71 3i9nA1 ASP 147 H 0.24 0.40 -0.72 -0.55 8.40 7.77 3i9nA1 ASP 147 HA 0.34 0.16 0.62 -0.75 4.63 5.00 3i9nA1 ASP 147 HB2 0.32 0.10 0.07 -0.04 2.71 3.16 3i9nA1 ASP 147 HB3 0.28 0.08 0.12 -0.04 2.70 3.13 3i9nA1 THR 148 H 0.13 0.32 -0.28 -0.55 8.28 7.91 3i9nA1 THR 148 HA 0.10 0.22 0.63 -0.75 4.39 4.58 3i9nA1 THR 148 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 3i9nA1 THR 148 HG23 0.15 0.03 -0.08 -0.04 1.22 1.28 3i9nA1 LEU 149 H -0.21 0.22 0.09 -0.55 8.37 7.92 3i9nA1 LEU 149 HA -1.28 0.12 0.26 -0.75 4.35 2.69 3i9nA1 LEU 149 HB2 -0.35 0.08 0.10 -0.04 1.64 1.43 3i9nA1 LEU 149 HB3 -0.17 0.04 0.17 -0.04 1.64 1.64 3i9nA1 LEU 149 HG -0.10 -0.05 -0.25 -0.04 1.64 1.20 3i9nA1 LEU 149 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 3i9nA1 LEU 149 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.80 3i9nA1 LEU 150 H -0.09 0.19 -0.04 -0.55 8.37 7.88 3i9nA1 LEU 150 HA 0.01 0.05 0.28 -0.75 4.35 3.95 3i9nA1 LEU 150 HB2 -0.08 -0.01 0.01 -0.04 1.64 1.51 3i9nA1 LEU 150 HB3 -0.07 -0.01 -0.08 -0.04 1.64 1.44 3i9nA1 LEU 150 HG -0.06 0.06 0.05 -0.04 1.64 1.66 3i9nA1 LEU 150 HD13 -0.09 0.02 -0.09 -0.04 0.93 0.72 3i9nA1 LEU 150 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 3i9nA1 GLY 151 H 0.03 0.12 -0.31 -0.55 8.43 7.72 3i9nA1 GLY 151 HA2 0.32 -0.06 0.35 -0.51 4.01 4.11 3i9nA1 GLY 151 HA3 0.25 0.21 0.16 -0.51 4.01 4.12 3i9nA1 TYR 152 H 0.16 0.61 -0.31 -0.55 8.29 8.20 3i9nA1 TYR 152 HA 0.15 0.02 0.43 -0.75 4.56 4.41 3i9nA1 TYR 152 HB2 0.05 0.14 0.00 -0.04 3.06 3.22 3i9nA1 TYR 152 HB3 -0.15 0.10 0.14 -0.04 2.98 3.03 3i9nA1 TYR 152 HD2 0.17 0.04 -0.12 -0.04 7.15 7.20 3i9nA1 TYR 152 HE2 0.16 -0.02 0.02 -0.04 6.85 6.97 3i9nA1 LEU 153 H 0.13 0.63 -0.02 -0.55 8.37 8.57 3i9nA1 LEU 153 HA 0.05 0.01 0.37 -0.75 4.35 4.02 3i9nA1 LEU 153 HB2 0.07 0.10 0.03 -0.04 1.64 1.80 3i9nA1 LEU 153 HB3 0.11 -0.09 -0.06 -0.04 1.64 1.56 3i9nA1 LEU 153 HG 0.05 0.17 -0.11 -0.04 1.64 1.71 3i9nA1 LEU 153 HD13 0.13 -0.04 -0.12 -0.04 0.93 0.86 3i9nA1 LEU 153 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.86 3i9nA1 ALA 154 H 0.13 0.24 -0.59 -0.55 8.40 7.63 3i9nA1 ALA 154 HA -0.03 0.13 0.47 -0.75 4.34 4.16 3i9nA1 ALA 154 HB3 -0.31 -0.03 -0.04 -0.04 1.41 0.99 3i9nA1 ASP 155 H 0.29 0.47 -0.01 -0.55 8.40 8.61 3i9nA1 ASP 155 HA 0.45 -0.18 0.32 -0.75 4.63 4.47 3i9nA1 ASP 155 HB2 0.23 0.21 0.20 -0.04 2.71 3.30 3i9nA1 ASP 155 HB3 0.04 0.08 0.13 -0.04 2.70 2.91 3i9nA1 ASP 156 H 0.25 0.02 0.21 -0.55 8.40 8.33 3i9nA1 ASP 156 HA 0.10 -0.08 0.34 -0.75 4.63 4.23 3i9nA1 ASP 156 HB2 0.05 0.32 -0.36 -0.04 2.71 2.68 3i9nA1 ASP 156 HB3 0.05 -0.03 0.15 -0.04 2.70 2.84 3i9nA1 LEU 157 H 0.39 0.42 -0.03 -0.55 8.37 8.61 3i9nA1 LEU 157 HA 0.25 0.08 0.70 -0.75 4.35 4.63 3i9nA1 LEU 157 HB2 0.52 0.11 0.01 -0.04 1.64 2.24 3i9nA1 LEU 157 HB3 0.62 -0.09 -0.03 -0.04 1.64 2.10 3i9nA1 LEU 157 HG 0.17 0.22 -0.31 -0.04 1.64 1.67 3i9nA1 LEU 157 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3i9nA1 LEU 157 HD23 0.13 -0.02 -0.21 -0.04 0.89 0.75 3i9nA1 THR 158 H 0.21 0.16 0.23 -0.55 8.28 8.32 3i9nA1 THR 158 HA -0.13 0.13 0.82 -0.75 4.39 4.45 3i9nA1 THR 158 HB 0.00 0.05 -0.00 -0.04 4.32 4.32 3i9nA1 THR 158 HG23 -0.15 0.02 -0.29 -0.04 1.22 0.75 3i9nA1 TRP 159 H -0.66 0.23 0.10 -0.55 7.97 7.10 3i9nA1 TRP 159 HA -0.60 0.05 0.59 -0.75 4.62 3.91 3i9nA1 TRP 159 HB2 -1.28 -0.01 0.01 -0.04 3.23 1.92 3i9nA1 TRP 159 HB3 -1.85 0.11 -0.23 -0.04 3.23 1.22 3i9nA1 TRP 159 HD1 -1.85 -0.02 -0.27 -0.04 7.22 5.05 3i9nA1 TRP 159 HE1 0.11 0.08 -0.20 -0.04 10.20 10.15 3i9nA1 TRP 159 HE3 -0.09 -0.10 -0.66 -0.04 7.59 6.69 3i9nA1 TRP 159 HZ2 -0.59 0.03 -0.04 -0.04 7.44 6.80 3i9nA1 TRP 159 HZ3 0.15 0.20 -0.08 -0.04 7.13 7.35 3i9nA1 TRP 159 HH2 -0.67 -0.02 -0.04 -0.04 7.19 6.42 3i9nA1 CYS 160 H -0.13 0.24 0.23 -0.55 8.50 8.29 3i9nA1 CYS 160 HA -0.02 0.05 0.30 -0.75 4.58 4.16 3i9nA1 CYS 160 HB2 -0.07 0.04 0.27 -0.04 2.97 3.17 3i9nA1 CYS 160 HB3 -0.24 0.12 0.25 -0.04 2.97 3.06 3i9nA1 GLY 161 H 0.31 0.20 0.11 -0.55 8.43 8.50 3i9nA1 GLY 161 HA2 0.16 0.13 1.07 -0.51 4.01 4.85 3i9nA1 GLY 161 HA3 0.16 0.02 0.47 -0.51 4.01 4.16 3i9nA1 GLU 162 H 0.08 0.31 0.35 -0.55 8.60 8.79 3i9nA1 GLU 162 HA 0.12 0.07 0.83 -0.75 4.29 4.56 3i9nA1 GLU 162 HB2 0.05 -0.03 -0.07 -0.04 2.09 2.00 3i9nA1 GLU 162 HB3 0.06 0.02 0.06 -0.04 1.99 2.10 3i9nA1 GLU 162 HG2 0.11 0.11 -0.32 -0.04 2.34 2.19 3i9nA1 GLU 162 HG3 0.08 0.01 -0.43 -0.04 2.34 1.97 3i9nA1 PHE 163 H 0.19 0.09 0.11 -0.55 8.34 8.17 3i9nA1 PHE 163 HA 0.03 0.18 0.36 -0.75 4.62 4.44 3i9nA1 PHE 163 HB2 0.08 -0.07 -0.07 -0.04 3.15 3.05 3i9nA1 PHE 163 HB3 0.05 -0.00 0.09 -0.04 3.06 3.15 3i9nA1 PHE 163 HD2 0.07 0.00 -0.04 -0.04 7.28 7.28 3i9nA1 PHE 163 HE2 0.04 0.02 0.01 -0.04 7.38 7.41 3i9nA1 PHE 163 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 3i9nA1 ASP 164 H -0.65 0.29 0.12 -0.55 8.40 7.61 3i9nA1 ASP 164 HA -0.45 0.04 0.36 -0.75 4.63 3.82 3i9nA1 ASP 164 HB2 -0.23 0.25 -0.19 -0.04 2.71 2.49 3i9nA1 ASP 164 HB3 -0.19 -0.02 0.14 -0.04 2.70 2.59 3i9nA1 THR 165 H -0.09 0.28 -0.64 -0.55 8.28 7.27 3i9nA1 THR 165 HA -0.06 0.18 0.74 -0.75 4.39 4.50 3i9nA1 THR 165 HB -0.03 0.10 -0.19 -0.04 4.32 4.16 3i9nA1 THR 165 HG23 0.01 -0.13 -0.22 -0.04 1.22 0.84 3i9nA1 SER 166 H -0.02 0.17 0.14 -0.55 8.46 8.20 3i9nA1 SER 166 HA -0.04 0.15 0.57 -0.75 4.49 4.42 3i9nA1 SER 166 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 3i9nA1 SER 166 HB3 -0.03 0.04 0.01 -0.04 3.93 3.90 3i9nA1 LYS 167 H 0.02 0.01 -0.20 -0.55 8.42 7.70 3i9nA1 LYS 167 HA 0.08 0.06 0.49 -0.75 4.32 4.20 3i9nA1 LYS 167 HB2 0.06 -0.01 -0.00 -0.04 1.87 1.87 3i9nA1 LYS 167 HB3 0.10 0.12 0.07 -0.04 1.79 2.04 3i9nA1 LYS 167 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 3i9nA1 LYS 167 HG3 0.03 -0.08 0.04 -0.04 1.46 1.41 3i9nA1 LYS 167 HD2 0.06 0.04 0.01 -0.04 1.69 1.75 3i9nA1 LYS 167 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 3i9nA1 LYS 167 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 3i9nA1 LYS 167 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 3i9nA1 ILE 168 H 0.16 0.09 0.22 -0.55 8.25 8.17 3i9nA1 ILE 168 HA 0.11 0.17 0.85 -0.75 4.18 4.55 3i9nA1 ILE 168 HB 0.18 -0.05 0.16 -0.04 1.89 2.13 3i9nA1 ILE 168 HG12 0.31 0.03 0.03 -0.04 1.49 1.83 3i9nA1 ILE 168 HG13 0.19 0.03 0.07 -0.04 1.21 1.46 3i9nA1 ILE 168 HG23 -0.48 -0.01 -0.12 -0.04 0.93 0.28 3i9nA1 ILE 168 HD13 0.47 -0.01 0.03 -0.04 0.88 1.33 3i9nA1 ASN 169 H 0.00 0.73 0.33 -0.55 8.53 9.05 3i9nA1 ASN 169 HA 0.06 0.11 0.87 -0.75 4.76 5.05 3i9nA1 ASN 169 HB2 0.10 0.09 -0.03 -0.04 2.88 3.00 3i9nA1 ASN 169 HB3 0.07 0.05 0.19 -0.04 2.79 3.06 3i9nA1 ASN 169 HD21 0.16 -0.15 0.10 -0.04 7.03 7.09 3i9nA1 ASN 169 HD22 0.30 0.09 0.09 -0.04 7.74 8.17 3i9nA1 TYR 170 H 0.21 0.32 0.09 -0.55 8.29 8.36 3i9nA1 TYR 170 HA 0.06 0.13 0.62 -0.75 4.56 4.62 3i9nA1 TYR 170 HB2 0.05 0.02 0.06 -0.04 3.06 3.14 3i9nA1 TYR 170 HB3 0.05 0.06 0.14 -0.04 2.98 3.19 3i9nA1 TYR 170 HD2 0.07 0.17 -0.11 -0.04 7.15 7.24 3i9nA1 TYR 170 HE2 0.12 0.00 -0.00 -0.04 6.85 6.93 3i9nA1 GLN 171 H 0.09 -0.04 -0.44 -0.55 8.47 7.54 3i9nA1 GLN 171 HA 0.08 0.24 0.84 -0.75 4.36 4.76 3i9nA1 GLN 171 HB2 0.05 -0.08 0.14 -0.04 2.15 2.21 3i9nA1 GLN 171 HB3 0.03 0.05 -0.01 -0.04 2.02 2.06 3i9nA1 GLN 171 HG2 0.09 -0.14 -0.05 -0.04 2.40 2.26 3i9nA1 GLN 171 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 3i9nA1 GLN 171 HE21 0.02 0.05 -0.01 -0.04 6.97 6.98 3i9nA1 GLN 171 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3i9nA1 SER 172 H 0.11 0.18 0.10 -0.55 8.46 8.30 3i9nA1 SER 172 HA 0.10 0.20 0.41 -0.75 4.49 4.44 3i9nA1 SER 172 HB2 0.19 0.17 -0.13 -0.04 3.95 4.14 3i9nA1 SER 172 HB3 0.09 0.12 -0.19 -0.04 3.93 3.90 3i9nA1 CYS 173 H 0.09 0.66 -0.39 -0.55 8.50 8.31 3i9nA1 CYS 173 HA -0.03 0.15 0.71 -0.75 4.58 4.66 3i9nA1 CYS 173 HB2 -0.11 0.25 -0.15 -0.04 2.97 2.92 3i9nA1 CYS 173 HB3 -0.25 0.01 -0.02 -0.04 2.97 2.67 3i9nA1 PRO 174 HA -0.36 -0.08 0.34 -0.51 4.44 3.83 3i9nA1 PRO 174 HB2 -0.42 0.02 0.06 -0.04 2.28 1.90 3i9nA1 PRO 174 HB3 -0.68 0.04 0.00 -0.04 2.02 1.34 3i9nA1 PRO 174 HG2 -0.69 0.22 0.11 -0.04 2.03 1.64 3i9nA1 PRO 174 HG3 -2.02 0.02 -0.02 -0.04 2.03 -0.03 3i9nA1 PRO 174 HD2 -0.51 0.11 0.23 -0.04 3.68 3.47 3i9nA1 PRO 174 HD3 -1.35 0.16 0.15 -0.04 3.65 2.57 3i9nA1 ASP 175 H -0.00 0.04 0.22 -0.55 8.40 8.11 3i9nA1 ASP 175 HA 0.02 0.19 0.81 -0.75 4.63 4.89 3i9nA1 ASP 175 HB2 0.05 0.14 0.01 -0.04 2.71 2.87 3i9nA1 ASP 175 HB3 0.05 -0.08 0.14 -0.04 2.70 2.77 3i9nA1 TRP 176 H 0.21 0.18 0.16 -0.55 7.97 7.97 3i9nA1 TRP 176 HA -0.07 0.30 0.23 -0.75 4.62 4.32 3i9nA1 TRP 176 HB2 -0.06 0.01 0.17 -0.04 3.23 3.32 3i9nA1 TRP 176 HB3 -0.04 -0.06 0.13 -0.04 3.23 3.21 3i9nA1 TRP 176 HD1 -0.03 0.04 0.16 -0.04 7.22 7.34 3i9nA1 TRP 176 HE1 -0.02 0.05 0.05 -0.04 10.20 10.24 3i9nA1 TRP 176 HE3 -0.02 -0.07 -0.24 -0.04 7.59 7.21 3i9nA1 TRP 176 HZ2 -0.02 0.04 -0.01 -0.04 7.44 7.40 3i9nA1 TRP 176 HZ3 -0.02 -0.01 -0.07 -0.04 7.13 7.00 3i9nA1 TRP 176 HH2 -0.02 0.02 -0.03 -0.04 7.19 7.12 3i9nA1 ARG 177 H 0.24 -0.05 -0.27 -0.55 8.46 7.83 3i9nA1 ARG 177 HA -0.18 0.21 0.46 -0.75 4.34 4.07 3i9nA1 ARG 177 HB2 0.50 -0.03 0.01 -0.04 1.90 2.34 3i9nA1 ARG 177 HB3 0.17 -0.04 0.05 -0.04 1.80 1.94 3i9nA1 ARG 177 HG2 0.07 0.06 -0.14 -0.04 1.67 1.62 3i9nA1 ARG 177 HG3 0.22 0.03 -0.01 -0.04 1.67 1.86 3i9nA1 ARG 177 HD2 0.18 -0.03 -0.02 -0.04 3.22 3.31 3i9nA1 ARG 177 HD3 0.10 -0.00 -0.04 -0.04 3.22 3.24 3i9nA1 LYS 178 H 0.05 -0.06 -0.06 -0.55 8.42 7.79 3i9nA1 LYS 178 HA 0.01 0.19 0.49 -0.75 4.32 4.25 3i9nA1 LYS 178 HB2 0.06 -0.10 0.04 -0.04 1.87 1.84 3i9nA1 LYS 178 HB3 0.05 0.08 0.12 -0.04 1.79 1.99 3i9nA1 LYS 178 HG2 0.05 0.02 -0.04 -0.04 1.46 1.45 3i9nA1 LYS 178 HG3 0.06 -0.08 0.04 -0.04 1.46 1.43 3i9nA1 LYS 178 HD2 0.05 0.03 0.03 -0.04 1.69 1.75 3i9nA1 LYS 178 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 3i9nA1 LYS 178 HE2 0.05 -0.03 0.00 -0.04 2.99 2.97 3i9nA1 LYS 178 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 3i9nA1 ASP 179 H -0.06 0.39 -0.36 -0.55 8.40 7.82 3i9nA1 ASP 179 HA 0.07 0.28 1.13 -0.75 4.63 5.35 3i9nA1 ASP 179 HB2 -0.09 -0.00 0.20 -0.04 2.71 2.77 3i9nA1 ASP 179 HB3 -0.04 0.05 0.02 -0.04 2.70 2.68 3i9nA1 CYS 180 H -0.19 0.40 0.06 -0.55 8.50 8.22 3i9nA1 CYS 180 HA -0.24 0.10 0.48 -0.75 4.58 4.17 3i9nA1 CYS 180 HB2 -0.16 -0.05 0.07 -0.04 2.97 2.79 3i9nA1 CYS 180 HB3 -0.11 0.19 -0.04 -0.04 2.97 2.97 3i9nA1 SER 181 H -0.35 0.17 0.17 -0.55 8.46 7.89 3i9nA1 SER 181 HA -0.64 0.07 0.63 -0.75 4.49 3.79 3i9nA1 SER 181 HB2 -0.12 -0.01 0.07 -0.04 3.95 3.85 3i9nA1 SER 181 HB3 -0.96 0.07 0.12 -0.04 3.93 3.12 3i9nA1 ASN 182 H -0.13 0.11 -0.14 -0.55 8.53 7.82 3i9nA1 ASN 182 HA 0.02 0.12 0.46 -0.75 4.76 4.61 3i9nA1 ASN 182 HB2 -0.06 0.18 0.09 -0.04 2.88 3.06 3i9nA1 ASN 182 HB3 -0.01 0.14 0.05 -0.04 2.79 2.93 3i9nA1 ASN 182 HD21 -0.03 -0.03 0.00 -0.04 7.03 6.93 3i9nA1 ASN 182 HD22 -0.03 0.06 0.02 -0.04 7.74 7.75 3i9nA1 ASN 183 H 0.00 0.27 -0.28 -0.55 8.53 7.98 3i9nA1 ASN 183 HA -0.11 0.49 0.80 -0.75 4.76 5.19 3i9nA1 ASN 183 HB2 -0.25 0.01 0.19 -0.04 2.88 2.80 3i9nA1 ASN 183 HB3 -0.22 0.07 -0.07 -0.04 2.79 2.53 3i9nA1 ASN 183 HD21 0.18 -0.14 0.08 -0.04 7.03 7.11 3i9nA1 ASN 183 HD22 -0.07 0.41 0.00 -0.04 7.74 8.04 3i9nA1 PRO 184 HA 0.24 0.08 0.22 -0.51 4.44 4.47 3i9nA1 PRO 184 HB2 -0.63 0.19 0.11 -0.04 2.28 1.91 3i9nA1 PRO 184 HB3 0.08 0.02 -0.02 -0.04 2.02 2.07 3i9nA1 PRO 184 HG2 -0.08 -0.05 0.23 -0.04 2.03 2.08 3i9nA1 PRO 184 HG3 0.09 0.07 0.10 -0.04 2.03 2.25 3i9nA1 PRO 184 HD2 -0.25 0.10 0.32 -0.04 3.68 3.81 3i9nA1 PRO 184 HD3 -0.12 0.31 0.39 -0.04 3.65 4.18 3i9nA1 VAL 185 H -0.48 0.15 -0.15 -0.55 8.24 7.21 3i9nA1 VAL 185 HA -1.01 0.12 0.46 -0.75 4.13 2.96 3i9nA1 VAL 185 HB -0.34 -0.05 0.14 -0.04 2.12 1.82 3i9nA1 VAL 185 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.78 3i9nA1 VAL 185 HG23 -1.41 0.09 0.12 -0.04 0.95 -0.29 3i9nA1 SER 186 H -0.03 0.10 -0.03 -0.55 8.46 7.96 3i9nA1 SER 186 HA 0.20 -0.02 0.41 -0.75 4.49 4.32 3i9nA1 SER 186 HB2 0.21 0.14 0.22 -0.04 3.95 4.49 3i9nA1 SER 186 HB3 0.35 0.01 0.16 -0.04 3.93 4.41 3i9nA1 VAL 187 H 0.11 0.60 -0.32 -0.55 8.24 8.08 3i9nA1 VAL 187 HA 0.12 0.03 0.22 -0.75 4.13 3.74 3i9nA1 VAL 187 HB 0.29 0.09 -0.20 -0.04 2.12 2.25 3i9nA1 VAL 187 HG13 0.22 -0.03 -0.44 -0.04 0.97 0.68 3i9nA1 VAL 187 HG23 0.10 0.05 -0.21 -0.04 0.95 0.85 3i9nA1 PHE 188 H 0.12 0.43 -0.25 -0.55 8.34 8.09 3i9nA1 PHE 188 HA -0.77 0.02 0.47 -0.75 4.62 3.59 3i9nA1 PHE 188 HB2 -0.49 0.10 0.14 -0.04 3.15 2.85 3i9nA1 PHE 188 HB3 -0.27 0.12 0.23 -0.04 3.06 3.10 3i9nA1 PHE 188 HD2 -1.60 0.00 -0.09 -0.04 7.28 5.54 3i9nA1 PHE 188 HE2 -1.36 -0.01 -0.12 -0.04 7.38 5.85 3i9nA1 PHE 188 HZ -0.50 0.14 -0.18 -0.04 7.32 6.74 3i9nA1 TRP 189 H 0.12 0.49 -0.08 -0.55 7.97 7.96 3i9nA1 TRP 189 HA -0.15 0.01 0.35 -0.75 4.62 4.08 3i9nA1 TRP 189 HB2 0.02 0.09 0.09 -0.04 3.23 3.39 3i9nA1 TRP 189 HB3 -0.02 -0.09 -0.05 -0.04 3.23 3.04 3i9nA1 TRP 189 HD1 0.05 0.06 -0.08 -0.04 7.22 7.21 3i9nA1 TRP 189 HE1 0.24 0.08 -0.02 -0.04 10.20 10.46 3i9nA1 TRP 189 HE3 0.00 -0.05 -0.01 -0.04 7.59 7.49 3i9nA1 TRP 189 HZ2 0.29 0.06 -0.35 -0.04 7.44 7.40 3i9nA1 TRP 189 HZ3 0.09 -0.05 -0.11 -0.04 7.13 7.03 3i9nA1 TRP 189 HH2 0.24 0.15 -0.00 -0.04 7.19 7.54 3i9nA1 LYS 190 H 0.13 0.51 -0.17 -0.55 8.42 8.32 3i9nA1 LYS 190 HA 0.06 -0.03 0.46 -0.75 4.32 4.06 3i9nA1 LYS 190 HB2 0.10 0.06 0.12 -0.04 1.87 2.11 3i9nA1 LYS 190 HB3 0.06 0.10 0.07 -0.04 1.79 1.97 3i9nA1 LYS 190 HG2 0.04 0.01 -0.10 -0.04 1.46 1.36 3i9nA1 LYS 190 HG3 0.05 -0.05 0.03 -0.04 1.46 1.46 3i9nA1 LYS 190 HD2 0.10 -0.01 -0.04 -0.04 1.69 1.71 3i9nA1 LYS 190 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.64 3i9nA1 LYS 190 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 3i9nA1 LYS 190 HE3 0.06 0.01 -0.03 -0.04 2.99 2.98 3i9nA1 THR 191 H -0.12 0.47 -0.32 -0.55 8.28 7.77 3i9nA1 THR 191 HA -0.04 0.05 0.48 -0.75 4.39 4.12 3i9nA1 THR 191 HB -0.30 0.08 0.18 -0.04 4.32 4.24 3i9nA1 THR 191 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 3i9nA1 VAL 192 H -0.48 0.61 0.09 -0.55 8.24 7.91 3i9nA1 VAL 192 HA -0.19 0.07 0.60 -0.75 4.13 3.85 3i9nA1 VAL 192 HB -0.31 -0.06 0.02 -0.04 2.12 1.73 3i9nA1 VAL 192 HG13 -1.03 0.07 -0.00 -0.04 0.97 -0.03 3i9nA1 VAL 192 HG23 -0.55 0.03 -0.10 -0.04 0.95 0.29 3i9nA1 SER 193 H -0.02 0.52 -0.36 -0.55 8.46 8.05 3i9nA1 SER 193 HA 0.11 -0.03 0.38 -0.75 4.49 4.20 3i9nA1 SER 193 HB2 0.06 0.12 0.11 -0.04 3.95 4.21 3i9nA1 SER 193 HB3 0.06 -0.10 -0.06 -0.04 3.93 3.79 3i9nA1 ARG 194 H 0.01 0.40 -0.24 -0.55 8.46 8.08 3i9nA1 ARG 194 HA 0.03 0.06 0.42 -0.75 4.34 4.10 3i9nA1 ARG 194 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 3i9nA1 ARG 194 HB3 0.00 0.08 0.15 -0.04 1.80 2.00 3i9nA1 ARG 194 HG2 0.01 0.00 -0.21 -0.04 1.67 1.43 3i9nA1 ARG 194 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 3i9nA1 ARG 194 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 3i9nA1 ARG 194 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 3i9nA1 ARG 195 H 0.01 0.37 -0.22 -0.55 8.46 8.08 3i9nA1 ARG 195 HA 0.02 0.09 0.42 -0.75 4.34 4.11 3i9nA1 ARG 195 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 3i9nA1 ARG 195 HB3 0.02 0.00 0.03 -0.04 1.80 1.81 3i9nA1 ARG 195 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.61 3i9nA1 ARG 195 HG3 -0.02 0.12 0.09 -0.04 1.67 1.83 3i9nA1 ARG 195 HD2 -0.07 -0.00 -0.11 -0.04 3.22 3.00 3i9nA1 ARG 195 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3i9nA1 PHE 196 H 0.20 0.52 -0.08 -0.55 8.34 8.43 3i9nA1 PHE 196 HA 0.01 0.02 0.39 -0.75 4.62 4.29 3i9nA1 PHE 196 HB2 0.04 0.12 0.16 -0.04 3.15 3.42 3i9nA1 PHE 196 HB3 0.03 0.03 0.07 -0.04 3.06 3.15 3i9nA1 PHE 196 HD2 0.05 0.00 -0.04 -0.04 7.28 7.25 3i9nA1 PHE 196 HE2 0.11 0.03 -0.13 -0.04 7.38 7.35 3i9nA1 PHE 196 HZ 0.19 0.17 -0.47 -0.04 7.32 7.17 3i9nA1 ALA 197 H 0.13 0.45 -0.26 -0.55 8.40 8.17 3i9nA1 ALA 197 HA -0.08 -0.05 0.34 -0.75 4.34 3.79 3i9nA1 ALA 197 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 3i9nA1 GLU 198 H 0.01 0.36 -0.33 -0.55 8.60 8.10 3i9nA1 GLU 198 HA -0.02 0.16 0.59 -0.75 4.29 4.27 3i9nA1 GLU 198 HB2 0.00 0.06 0.26 -0.04 2.09 2.37 3i9nA1 GLU 198 HB3 -0.01 -0.13 0.07 -0.04 1.99 1.88 3i9nA1 GLU 198 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 3i9nA1 GLU 198 HG3 0.00 0.16 0.12 -0.04 2.34 2.58 3i9nA1 ALA 199 H -0.05 0.40 -0.25 -0.55 8.40 7.95 3i9nA1 ALA 199 HA -0.04 0.01 0.43 -0.75 4.34 3.98 3i9nA1 ALA 199 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 3i9nA1 ALA 200 H -0.13 0.25 -0.38 -0.55 8.40 7.60 3i9nA1 ALA 200 HA -0.14 0.09 0.47 -0.75 4.34 4.00 3i9nA1 ALA 200 HB3 -0.15 -0.01 0.06 -0.04 1.41 1.27 3i9nA1 CYS 201 H -0.07 0.58 0.18 -0.55 8.50 8.64 3i9nA1 CYS 201 HA -0.04 0.13 0.45 -0.75 4.58 4.35 3i9nA1 CYS 201 HB2 -0.03 0.04 0.08 -0.04 2.97 3.02 3i9nA1 CYS 201 HB3 -0.04 0.11 -0.33 -0.04 2.97 2.67 3i9nA1 ASP 202 H -0.03 0.71 0.30 -0.55 8.40 8.83 3i9nA1 ASP 202 HA -0.02 0.03 0.49 -0.75 4.63 4.38 3i9nA1 ASP 202 HB2 -0.01 0.16 0.03 -0.04 2.71 2.85 3i9nA1 ASP 202 HB3 -0.00 -0.03 0.23 -0.04 2.70 2.86 3i9nA1 VAL 203 H -0.02 0.15 0.29 -0.55 8.24 8.11 3i9nA1 VAL 203 HA -0.12 0.23 1.16 -0.75 4.13 4.65 3i9nA1 VAL 203 HB -0.02 0.02 0.20 -0.04 2.12 2.28 3i9nA1 VAL 203 HG13 -0.41 -0.02 -0.22 -0.04 0.97 0.28 3i9nA1 VAL 203 HG23 -0.02 -0.03 -0.04 -0.04 0.95 0.82 3i9nA1 VAL 204 H -0.17 0.57 0.31 -0.55 8.24 8.40 3i9nA1 VAL 204 HA -0.12 0.19 0.91 -0.75 4.13 4.36 3i9nA1 VAL 204 HB -0.10 -0.09 0.09 -0.04 2.12 1.98 3i9nA1 VAL 204 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.80 3i9nA1 VAL 204 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.73 3i9nA1 HIS 205 H -0.08 0.52 0.27 -0.55 8.41 8.57 3i9nA1 HIS 205 HA -0.40 0.30 0.96 -0.75 4.63 4.73 3i9nA1 HIS 205 HB2 -0.48 0.06 0.13 -0.04 3.26 2.93 3i9nA1 HIS 205 HB3 -1.28 -0.08 -0.00 -0.04 3.20 1.80 3i9nA1 HIS 205 HD2 -0.07 0.16 -0.06 -0.04 6.97 6.95 3i9nA1 HIS 205 HE1 0.20 -0.04 -0.12 -0.04 7.75 7.75 3i9nA1 VAL 206 H -0.42 0.66 0.33 -0.55 8.24 8.26 3i9nA1 VAL 206 HA -0.26 0.36 0.73 -0.75 4.13 4.21 3i9nA1 VAL 206 HB -0.28 0.05 -0.22 -0.04 2.12 1.63 3i9nA1 VAL 206 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 3i9nA1 VAL 206 HG23 -0.95 -0.04 -0.41 -0.04 0.95 -0.49 3i9nA1 MET 207 H -0.12 0.50 0.29 -0.55 8.47 8.60 3i9nA1 MET 207 HA -0.03 0.26 1.07 -0.75 4.52 5.07 3i9nA1 MET 207 HB2 0.04 -0.02 0.16 -0.04 2.15 2.29 3i9nA1 MET 207 HB3 0.05 -0.06 -0.12 -0.04 2.03 1.85 3i9nA1 MET 207 HG2 0.12 0.08 0.07 -0.04 2.63 2.86 3i9nA1 MET 207 HG3 0.01 0.04 -0.01 -0.04 2.56 2.56 3i9nA1 MET 207 HE3 0.07 0.04 -0.10 -0.04 2.10 2.07 3i9nA1 LEU 208 H 0.02 0.70 0.40 -0.55 8.37 8.94 3i9nA1 LEU 208 HA 0.03 0.20 0.96 -0.75 4.35 4.79 3i9nA1 LEU 208 HB2 0.03 -0.06 -0.13 -0.04 1.64 1.45 3i9nA1 LEU 208 HB3 0.05 0.12 -0.08 -0.04 1.64 1.70 3i9nA1 LEU 208 HG -0.08 -0.01 -0.63 -0.04 1.64 0.88 3i9nA1 LEU 208 HD13 0.11 -0.01 -0.24 -0.04 0.93 0.75 3i9nA1 LEU 208 HD23 -0.08 0.06 -0.05 -0.04 0.89 0.78 3i9nA1 ASP 209 H 0.04 0.34 0.17 -0.55 8.40 8.40 3i9nA1 ASP 209 HA 0.02 0.13 0.64 -0.75 4.63 4.66 3i9nA1 ASP 209 HB2 0.04 0.13 0.07 -0.04 2.71 2.92 3i9nA1 ASP 209 HB3 0.03 -0.02 0.30 -0.04 2.70 2.96 3i9nA1 GLY 210 H -0.02 0.52 0.35 -0.55 8.43 8.74 3i9nA1 GLY 210 HA2 -0.08 -0.05 0.31 -0.51 4.01 3.68 3i9nA1 GLY 210 HA3 -0.14 0.13 0.22 -0.51 4.01 3.71 3i9nA1 SER 211 H -0.01 -0.01 -0.48 -0.55 8.46 7.41 3i9nA1 SER 211 HA -0.02 0.23 0.92 -0.75 4.49 4.86 3i9nA1 SER 211 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 3i9nA1 SER 211 HB3 -0.00 -0.13 0.02 -0.04 3.93 3.77 3i9nA1 ARG 212 H 0.00 0.33 -0.08 -0.55 8.46 8.16 3i9nA1 ARG 212 HA 0.00 -0.04 0.38 -0.75 4.34 3.93 3i9nA1 ARG 212 HB2 0.02 0.24 0.14 -0.04 1.90 2.26 3i9nA1 ARG 212 HB3 0.01 0.12 -0.37 -0.04 1.80 1.51 3i9nA1 ARG 212 HG2 0.02 -0.02 0.13 -0.04 1.67 1.76 3i9nA1 ARG 212 HG3 0.02 0.01 0.09 -0.04 1.67 1.75 3i9nA1 ARG 212 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 3i9nA1 ARG 212 HD3 0.00 -0.08 0.13 -0.04 3.22 3.23 3i9nA1 SER 213 H -0.00 0.05 0.11 -0.55 8.46 8.07 3i9nA1 SER 213 HA -0.00 0.11 0.44 -0.75 4.49 4.28 3i9nA1 SER 213 HB2 -0.01 -0.10 0.16 -0.04 3.95 3.96 3i9nA1 SER 213 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 3i9nA1 LYS 214 H -0.02 0.09 -0.06 -0.55 8.42 7.88 3i9nA1 LYS 214 HA -0.00 0.18 0.80 -0.75 4.32 4.54 3i9nA1 LYS 214 HB2 -0.07 -0.05 -0.18 -0.04 1.87 1.53 3i9nA1 LYS 214 HB3 -0.04 0.06 0.04 -0.04 1.79 1.81 3i9nA1 LYS 214 HG2 -0.03 0.07 -0.02 -0.04 1.46 1.42 3i9nA1 LYS 214 HG3 -0.04 -0.08 -0.02 -0.04 1.46 1.28 3i9nA1 LYS 214 HD2 -0.12 -0.09 0.01 -0.04 1.69 1.45 3i9nA1 LYS 214 HD3 -0.09 0.03 0.04 -0.04 1.68 1.62 3i9nA1 LYS 214 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 3i9nA1 LYS 214 HE3 -0.07 -0.06 -0.00 -0.04 2.99 2.82 3i9nA1 ILE 215 H 0.03 0.17 -0.11 -0.55 8.25 7.78 3i9nA1 ILE 215 HA 0.03 0.15 0.26 -0.75 4.18 3.87 3i9nA1 ILE 215 HB 0.07 -0.13 -0.02 -0.04 1.89 1.77 3i9nA1 ILE 215 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.40 3i9nA1 ILE 215 HG13 0.00 0.13 -0.10 -0.04 1.21 1.20 3i9nA1 ILE 215 HG23 0.06 -0.01 -0.34 -0.04 0.93 0.59 3i9nA1 ILE 215 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 3i9nA1 PHE 216 H 0.16 0.05 -0.23 -0.55 8.34 7.76 3i9nA1 PHE 216 HA 0.07 0.17 0.76 -0.75 4.62 4.87 3i9nA1 PHE 216 HB2 0.09 0.05 -0.13 -0.04 3.15 3.12 3i9nA1 PHE 216 HB3 0.02 -0.03 -0.19 -0.04 3.06 2.82 3i9nA1 PHE 216 HD2 0.12 0.07 -0.06 -0.04 7.28 7.36 3i9nA1 PHE 216 HE2 -0.13 0.01 -0.18 -0.04 7.38 7.05 3i9nA1 PHE 216 HZ -0.11 0.15 -0.11 -0.04 7.32 7.21 3i9nA1 ASP 217 H -0.26 0.20 -0.01 -0.55 8.40 7.78 3i9nA1 ASP 217 HA -0.42 0.21 0.91 -0.75 4.63 4.58 3i9nA1 ASP 217 HB2 -0.13 0.15 -0.09 -0.04 2.71 2.59 3i9nA1 ASP 217 HB3 -0.15 -0.09 0.13 -0.04 2.70 2.55 3i9nA1 LYS 218 H -0.56 0.24 0.04 -0.55 8.42 7.59 3i9nA1 LYS 218 HA -0.29 0.13 0.32 -0.75 4.32 3.73 3i9nA1 LYS 218 HB2 -0.15 -0.06 0.05 -0.04 1.87 1.67 3i9nA1 LYS 218 HB3 -0.05 0.11 -0.08 -0.04 1.79 1.72 3i9nA1 LYS 218 HG2 0.11 0.11 -0.01 -0.04 1.46 1.62 3i9nA1 LYS 218 HG3 -0.15 -0.07 -0.00 -0.04 1.46 1.19 3i9nA1 LYS 218 HD2 0.00 0.05 -0.03 -0.04 1.69 1.66 3i9nA1 LYS 218 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 3i9nA1 LYS 218 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 3i9nA1 LYS 218 HE3 -0.09 -0.09 0.01 -0.04 2.99 2.79 3i9nA1 ASP 219 H -0.19 -0.05 -0.46 -0.55 8.40 7.15 3i9nA1 ASP 219 HA -0.07 0.25 0.45 -0.75 4.63 4.51 3i9nA1 ASP 219 HB2 -0.10 -0.07 -0.03 -0.04 2.71 2.47 3i9nA1 ASP 219 HB3 -0.08 0.03 0.04 -0.04 2.70 2.65 3i9nA1 SER 220 H -0.14 0.25 -0.22 -0.55 8.46 7.80 3i9nA1 SER 220 HA -0.16 0.11 0.53 -0.75 4.49 4.22 3i9nA1 SER 220 HB2 -0.07 -0.08 0.19 -0.04 3.95 3.95 3i9nA1 SER 220 HB3 -0.07 0.05 0.14 -0.04 3.93 4.01 3i9nA1 THR 221 H -0.16 0.15 0.18 -0.55 8.28 7.90 3i9nA1 THR 221 HA -0.07 0.19 0.49 -0.75 4.39 4.25 3i9nA1 THR 221 HB -0.17 -0.04 0.09 -0.04 4.32 4.16 3i9nA1 THR 221 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 3i9nA1 PHE 222 H 0.02 0.06 -0.09 -0.55 8.34 7.78 3i9nA1 PHE 222 HA -0.10 0.11 0.43 -0.75 4.62 4.30 3i9nA1 PHE 222 HB2 -0.19 0.13 0.07 -0.04 3.15 3.12 3i9nA1 PHE 222 HB3 -0.07 -0.09 0.06 -0.04 3.06 2.92 3i9nA1 PHE 222 HD2 0.05 -0.04 -0.09 -0.04 7.28 7.16 3i9nA1 PHE 222 HE2 -0.04 0.05 -0.17 -0.04 7.38 7.18 3i9nA1 PHE 222 HZ -0.08 0.08 -0.18 -0.04 7.32 7.10 3i9nA1 GLY 223 H 0.00 0.03 -0.45 -0.55 8.43 7.47 3i9nA1 GLY 223 HA2 -0.17 0.05 0.19 -0.51 4.01 3.58 3i9nA1 GLY 223 HA3 0.00 0.11 0.21 -0.51 4.01 3.83 3i9nA1 SER 224 H -0.05 0.18 -0.24 -0.55 8.46 7.80 3i9nA1 SER 224 HA 0.12 0.20 0.69 -0.75 4.49 4.75 3i9nA1 SER 224 HB2 0.01 -0.06 0.03 -0.04 3.95 3.89 3i9nA1 SER 224 HB3 -0.02 0.14 0.01 -0.04 3.93 4.01 3i9nA1 VAL 225 H -0.04 0.14 -0.16 -0.55 8.24 7.63 3i9nA1 VAL 225 HA 0.04 0.27 0.96 -0.75 4.13 4.65 3i9nA1 VAL 225 HB -0.00 0.05 0.15 -0.04 2.12 2.27 3i9nA1 VAL 225 HG13 0.02 0.02 -0.08 -0.04 0.97 0.90 3i9nA1 VAL 225 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 3i9nA1 GLU 226 H -0.06 0.35 0.20 -0.55 8.60 8.54 3i9nA1 GLU 226 HA -0.01 0.17 0.30 -0.75 4.29 4.00 3i9nA1 GLU 226 HB2 0.06 -0.05 0.23 -0.04 2.09 2.29 3i9nA1 GLU 226 HB3 0.08 0.03 -0.00 -0.04 1.99 2.06 3i9nA1 GLU 226 HG2 0.11 0.13 0.01 -0.04 2.34 2.55 3i9nA1 GLU 226 HG3 0.04 -0.05 -0.11 -0.04 2.34 2.18 3i9nA1 VAL 227 H -0.46 0.58 0.04 -0.55 8.24 7.84 3i9nA1 VAL 227 HA -0.30 0.03 0.31 -0.75 4.13 3.42 3i9nA1 VAL 227 HB -0.65 -0.09 0.02 -0.04 2.12 1.36 3i9nA1 VAL 227 HG13 -0.53 0.10 0.02 -0.04 0.97 0.52 3i9nA1 VAL 227 HG23 -0.60 0.01 -0.18 -0.04 0.95 0.13 3i9nA1 HIS 228 H -0.12 0.12 -0.94 -0.55 8.41 6.93 3i9nA1 HIS 228 HA -0.06 0.20 0.51 -0.75 4.63 4.53 3i9nA1 HIS 228 HB2 -0.05 0.09 -0.14 -0.04 3.26 3.12 3i9nA1 HIS 228 HB3 -0.04 -0.02 0.07 -0.04 3.20 3.16 3i9nA1 HIS 228 HD2 -0.06 0.01 -0.16 -0.04 6.97 6.71 3i9nA1 HIS 228 HE1 -0.04 -0.03 -0.07 -0.04 7.75 7.56 3i9nA1 ASN 229 H -0.04 0.36 -0.22 -0.55 8.53 8.08 3i9nA1 ASN 229 HA 0.01 0.19 0.84 -0.75 4.76 5.04 3i9nA1 ASN 229 HB2 0.01 -0.02 0.06 -0.04 2.88 2.89 3i9nA1 ASN 229 HB3 0.01 -0.01 0.13 -0.04 2.79 2.87 3i9nA1 ASN 229 HD21 0.03 -0.11 -0.04 -0.04 7.03 6.87 3i9nA1 ASN 229 HD22 0.02 0.45 0.03 -0.04 7.74 8.20 3i9nA1 LEU 230 H -0.06 0.14 -0.11 -0.55 8.37 7.80 3i9nA1 LEU 230 HA -0.04 0.25 0.58 -0.75 4.35 4.39 3i9nA1 LEU 230 HB2 -0.06 0.06 -0.04 -0.04 1.64 1.56 3i9nA1 LEU 230 HB3 -0.05 -0.02 -0.12 -0.04 1.64 1.41 3i9nA1 LEU 230 HG -0.07 0.14 -0.00 -0.04 1.64 1.67 3i9nA1 LEU 230 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3i9nA1 LEU 230 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 3i9nA1 GLN 231 H -0.04 0.23 0.11 -0.55 8.47 8.23 3i9nA1 GLN 231 HA -0.02 0.21 0.56 -0.75 4.36 4.36 3i9nA1 GLN 231 HB2 -0.03 -0.03 0.24 -0.04 2.15 2.28 3i9nA1 GLN 231 HB3 -0.02 -0.12 0.07 -0.04 2.02 1.91 3i9nA1 GLN 231 HG2 -0.03 0.15 0.12 -0.04 2.40 2.60 3i9nA1 GLN 231 HG3 -0.02 0.05 0.12 -0.04 2.39 2.50 3i9nA1 GLN 231 HE21 -0.01 -0.10 -0.06 -0.04 6.97 6.77 3i9nA1 GLN 231 HE22 -0.01 0.47 -0.09 -0.04 7.69 8.02 3i9nA1 PRO 232 HA -0.02 0.16 0.25 -0.51 4.44 4.32 3i9nA1 PRO 232 HB2 -0.01 -0.10 0.02 -0.04 2.28 2.15 3i9nA1 PRO 232 HB3 -0.01 0.26 0.08 -0.04 2.02 2.30 3i9nA1 PRO 232 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 3i9nA1 PRO 232 HG3 -0.02 0.09 0.03 -0.04 2.03 2.08 3i9nA1 PRO 232 HD2 -0.01 -0.02 0.22 -0.04 3.68 3.83 3i9nA1 PRO 232 HD3 -0.02 0.47 0.36 -0.04 3.65 4.42 3i9nA1 GLU 233 H -0.01 0.06 -0.26 -0.55 8.60 7.85 3i9nA1 GLU 233 HA -0.01 0.09 0.48 -0.75 4.29 4.09 3i9nA1 GLU 233 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.02 3i9nA1 GLU 233 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 3i9nA1 GLU 233 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 3i9nA1 GLU 233 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 3i9nA1 LYS 234 H -0.02 0.30 -0.22 -0.55 8.42 7.92 3i9nA1 LYS 234 HA -0.02 0.15 0.92 -0.75 4.32 4.62 3i9nA1 LYS 234 HB2 -0.03 0.22 0.14 -0.04 1.87 2.15 3i9nA1 LYS 234 HB3 -0.03 -0.11 0.13 -0.04 1.79 1.73 3i9nA1 LYS 234 HG2 -0.02 -0.05 -0.15 -0.04 1.46 1.20 3i9nA1 LYS 234 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 3i9nA1 LYS 234 HD2 -0.02 -0.09 -0.01 -0.04 1.69 1.53 3i9nA1 LYS 234 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.55 3i9nA1 LYS 234 HE2 -0.03 -0.01 0.08 -0.04 2.99 2.99 3i9nA1 LYS 234 HE3 -0.04 0.09 -0.09 -0.04 2.99 2.91 3i9nA1 VAL 235 H -0.03 0.60 0.09 -0.55 8.24 8.35 3i9nA1 VAL 235 HA -0.04 -0.06 0.60 -0.75 4.13 3.88 3i9nA1 VAL 235 HB -0.04 0.04 -0.12 -0.04 2.12 1.96 3i9nA1 VAL 235 HG13 -0.05 -0.01 -0.38 -0.04 0.97 0.49 3i9nA1 VAL 235 HG23 -0.05 -0.02 -0.23 -0.04 0.95 0.61 3i9nA1 GLN 236 H -0.03 0.23 0.33 -0.55 8.47 8.45 3i9nA1 GLN 236 HA -0.02 0.17 0.69 -0.75 4.36 4.45 3i9nA1 GLN 236 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.19 3i9nA1 GLN 236 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 3i9nA1 GLN 236 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 3i9nA1 GLN 236 HG3 -0.01 0.01 0.04 -0.04 2.39 2.38 3i9nA1 GLN 236 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 3i9nA1 GLN 236 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3i9nA1 THR 237 H -0.06 0.52 0.19 -0.55 8.28 8.38 3i9nA1 THR 237 HA -0.04 0.24 0.85 -0.75 4.39 4.70 3i9nA1 THR 237 HB -0.09 -0.08 -0.05 -0.04 4.32 4.07 3i9nA1 THR 237 HG23 -0.11 -0.03 -0.44 -0.04 1.22 0.60 3i9nA1 LEU 238 H -0.02 0.61 0.19 -0.55 8.37 8.61 3i9nA1 LEU 238 HA -0.13 0.28 0.88 -0.75 4.35 4.63 3i9nA1 LEU 238 HB2 0.01 0.04 0.01 -0.04 1.64 1.66 3i9nA1 LEU 238 HB3 0.14 0.01 0.12 -0.04 1.64 1.86 3i9nA1 LEU 238 HG 0.01 -0.02 -0.46 -0.04 1.64 1.14 3i9nA1 LEU 238 HD13 0.03 0.02 -0.26 -0.04 0.93 0.68 3i9nA1 LEU 238 HD23 0.26 -0.02 -0.15 -0.04 0.89 0.93 3i9nA1 GLU 239 H -0.33 0.84 0.22 -0.55 8.60 8.79 3i9nA1 GLU 239 HA -0.37 0.26 1.09 -0.75 4.29 4.52 3i9nA1 GLU 239 HB2 -0.17 -0.01 -0.16 -0.04 2.09 1.71 3i9nA1 GLU 239 HB3 -0.32 0.02 -0.01 -0.04 1.99 1.64 3i9nA1 GLU 239 HG2 0.17 -0.05 -0.43 -0.04 2.34 1.98 3i9nA1 GLU 239 HG3 -0.04 -0.01 -0.27 -0.04 2.34 1.98 3i9nA1 ALA 240 H -0.37 0.65 0.30 -0.55 8.40 8.44 3i9nA1 ALA 240 HA -0.18 0.23 0.93 -0.75 4.34 4.57 3i9nA1 ALA 240 HB3 0.07 -0.02 0.02 -0.04 1.41 1.44 3i9nA1 TRP 241 H -0.10 0.74 0.32 -0.55 7.97 8.39 3i9nA1 TRP 241 HA -0.13 0.29 0.96 -0.75 4.62 4.99 3i9nA1 TRP 241 HB2 -0.18 -0.08 0.15 -0.04 3.23 3.07 3i9nA1 TRP 241 HB3 -0.27 -0.01 -0.10 -0.04 3.23 2.81 3i9nA1 TRP 241 HD1 -0.08 0.11 -0.43 -0.04 7.22 6.78 3i9nA1 TRP 241 HE1 0.07 0.02 -0.20 -0.04 10.20 10.05 3i9nA1 TRP 241 HE3 -0.37 -0.08 -0.09 -0.04 7.59 7.01 3i9nA1 TRP 241 HZ2 -0.40 0.05 -0.10 -0.04 7.44 6.94 3i9nA1 TRP 241 HZ3 -1.10 -0.01 -0.09 -0.04 7.13 5.89 3i9nA1 TRP 241 HH2 -0.13 0.05 -0.09 -0.04 7.19 6.97 3i9nA1 VAL 242 H 0.07 0.62 0.14 -0.55 8.24 8.52 3i9nA1 VAL 242 HA 0.03 0.09 0.75 -0.75 4.13 4.25 3i9nA1 VAL 242 HB -0.00 -0.08 0.05 -0.04 2.12 2.05 3i9nA1 VAL 242 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.62 3i9nA1 VAL 242 HG23 0.05 0.03 -0.22 -0.04 0.95 0.77 3i9nA1 ILE 243 H 0.01 0.73 0.41 -0.55 8.25 8.85 3i9nA1 ILE 243 HA -0.01 0.11 0.61 -0.75 4.18 4.14 3i9nA1 ILE 243 HB 0.02 -0.10 0.25 -0.04 1.89 2.02 3i9nA1 ILE 243 HG12 0.02 0.11 0.14 -0.04 1.49 1.72 3i9nA1 ILE 243 HG13 0.02 -0.06 0.01 -0.04 1.21 1.14 3i9nA1 ILE 243 HG23 0.02 0.04 -0.05 -0.04 0.93 0.90 3i9nA1 ILE 243 HD13 -0.15 -0.01 -0.20 -0.04 0.88 0.48 3i9nA1 HIS 244 H 0.22 0.68 0.33 -0.55 8.41 9.09 3i9nA1 HIS 244 HA -0.01 -0.04 0.60 -0.75 4.63 4.43 3i9nA1 HIS 244 HB2 0.01 0.20 0.14 -0.04 3.26 3.58 3i9nA1 HIS 244 HB3 0.03 0.04 0.00 -0.04 3.20 3.23 3i9nA1 HIS 244 HD2 -0.17 0.10 -0.07 -0.04 6.97 6.79 3i9nA1 HIS 244 HE1 0.01 0.29 -0.01 -0.04 7.75 8.00 3i9nA1 GLY 245 H 0.04 0.01 0.14 -0.55 8.43 8.07 3i9nA1 GLY 245 HA2 0.05 0.19 0.92 -0.51 4.01 4.65 3i9nA1 GLY 245 HA3 0.03 -0.06 0.26 -0.51 4.01 3.73 3i9nA1 GLY 246 H 0.06 -0.09 0.09 -0.55 8.43 7.95 3i9nA1 GLY 246 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 3i9nA1 GLY 246 HA3 0.05 0.01 0.35 -0.51 4.01 3.91 3i9nA1 ARG 247 H 0.04 0.07 0.15 -0.55 8.46 8.17 3i9nA1 ARG 247 HA 0.03 0.08 0.43 -0.75 4.34 4.13 3i9nA1 ARG 247 HB2 0.02 -0.04 0.16 -0.04 1.90 2.00 3i9nA1 ARG 247 HB3 0.02 0.01 0.07 -0.04 1.80 1.86 3i9nA1 ARG 247 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 3i9nA1 ARG 247 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 3i9nA1 ARG 247 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 3i9nA1 ARG 247 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 3i9nA1 GLU 248 H 0.04 0.05 0.21 -0.55 8.60 8.35 3i9nA1 GLU 248 HA 0.04 -0.03 0.32 -0.75 4.29 3.86 3i9nA1 GLU 248 HB2 0.01 0.01 0.27 -0.04 2.09 2.34 3i9nA1 GLU 248 HB3 0.00 -0.05 0.16 -0.04 1.99 2.07 3i9nA1 GLU 248 HG2 0.01 0.00 0.02 -0.04 2.34 2.32 3i9nA1 GLU 248 HG3 0.02 -0.04 0.02 -0.04 2.34 2.29 3i9nA1 ASP 249 H -0.01 -0.00 0.12 -0.55 8.40 7.96 3i9nA1 ASP 249 HA 0.03 -0.05 0.32 -0.75 4.63 4.18 3i9nA1 ASP 249 HB2 -0.22 0.00 0.15 -0.04 2.71 2.60 3i9nA1 ASP 249 HB3 -0.13 -0.03 0.13 -0.04 2.70 2.62 3i9nA1 SER 250 H 0.11 0.14 0.16 -0.55 8.46 8.33 3i9nA1 SER 250 HA 0.10 0.06 0.15 -0.75 4.49 4.05 3i9nA1 SER 250 HB2 0.49 -0.03 0.03 -0.04 3.95 4.40 3i9nA1 SER 250 HB3 0.17 -0.35 0.28 -0.04 3.93 3.98 3i9nA1 ARG 251 H 0.14 0.11 0.12 -0.55 8.46 8.28 3i9nA1 ARG 251 HA 0.12 0.12 0.55 -0.75 4.34 4.36 3i9nA1 ARG 251 HB2 0.08 -0.05 -0.11 -0.04 1.90 1.78 3i9nA1 ARG 251 HB3 0.07 0.01 0.00 -0.04 1.80 1.85 3i9nA1 ARG 251 HG2 0.04 0.06 0.02 -0.04 1.67 1.75 3i9nA1 ARG 251 HG3 0.06 0.02 0.08 -0.04 1.67 1.79 3i9nA1 ARG 251 HD2 0.05 0.04 0.07 -0.04 3.22 3.35 3i9nA1 ARG 251 HD3 0.06 -0.08 0.09 -0.04 3.22 3.26 3i9nA1 ASP 252 H 0.12 0.22 0.09 -0.55 8.40 8.27 3i9nA1 ASP 252 HA 0.20 0.15 0.80 -0.75 4.63 5.04 3i9nA1 ASP 252 HB2 0.12 0.11 0.13 -0.04 2.71 3.04 3i9nA1 ASP 252 HB3 0.08 0.03 0.24 -0.04 2.70 3.01 3i9nA1 LEU 253 H 0.09 0.35 -0.19 -0.55 8.37 8.08 3i9nA1 LEU 253 HA 0.01 0.10 0.40 -0.75 4.35 4.10 3i9nA1 LEU 253 HB2 -0.13 0.02 -0.02 -0.04 1.64 1.47 3i9nA1 LEU 253 HB3 -0.08 0.01 0.08 -0.04 1.64 1.61 3i9nA1 LEU 253 HG -0.25 0.04 -0.07 -0.04 1.64 1.32 3i9nA1 LEU 253 HD13 -0.45 0.03 0.00 -0.04 0.93 0.47 3i9nA1 LEU 253 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 3i9nA1 CYS 254 H 0.05 0.07 -0.61 -0.55 8.50 7.45 3i9nA1 CYS 254 HA 0.07 0.12 0.47 -0.75 4.58 4.49 3i9nA1 CYS 254 HB2 0.05 0.01 -0.10 -0.04 2.97 2.89 3i9nA1 CYS 254 HB3 0.08 0.09 -0.00 -0.04 2.97 3.10 3i9nA1 GLN 255 H 0.05 0.39 -0.38 -0.55 8.47 7.98 3i9nA1 GLN 255 HA 0.05 0.22 0.79 -0.75 4.36 4.66 3i9nA1 GLN 255 HB2 0.04 0.06 0.08 -0.04 2.15 2.29 3i9nA1 GLN 255 HB3 0.04 -0.01 0.12 -0.04 2.02 2.12 3i9nA1 GLN 255 HG2 0.05 -0.08 -0.04 -0.04 2.40 2.29 3i9nA1 GLN 255 HG3 0.04 -0.02 0.02 -0.04 2.39 2.40 3i9nA1 GLN 255 HE21 0.05 0.05 -0.09 -0.04 6.97 6.94 3i9nA1 GLN 255 HE22 0.05 -0.09 -0.14 -0.04 7.69 7.47 3i9nA1 ASP 256 H 0.04 0.32 -0.38 -0.55 8.40 7.83 3i9nA1 ASP 256 HA 0.02 0.11 0.31 -0.75 4.63 4.31 3i9nA1 ASP 256 HB2 0.01 0.04 0.18 -0.04 2.71 2.90 3i9nA1 ASP 256 HB3 0.04 0.01 0.12 -0.04 2.70 2.83 3i9nA1 PRO 257 HA 0.02 0.16 0.42 -0.51 4.44 4.54 3i9nA1 PRO 257 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 3i9nA1 PRO 257 HB3 0.02 0.10 0.13 -0.04 2.02 2.22 3i9nA1 PRO 257 HG2 0.02 -0.05 0.17 -0.04 2.03 2.13 3i9nA1 PRO 257 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 3i9nA1 PRO 257 HD2 0.02 0.06 0.27 -0.04 3.68 3.99 3i9nA1 PRO 257 HD3 0.02 0.23 0.20 -0.04 3.65 4.06 3i9nA1 THR 258 H 0.05 0.15 -0.05 -0.55 8.28 7.88 3i9nA1 THR 258 HA 0.11 0.16 0.50 -0.75 4.39 4.40 3i9nA1 THR 258 HB 0.15 0.19 0.15 -0.04 4.32 4.77 3i9nA1 THR 258 HG23 0.02 0.01 0.09 -0.04 1.22 1.30 3i9nA1 ILE 259 H 0.06 0.18 -0.54 -0.55 8.25 7.40 3i9nA1 ILE 259 HA 0.02 0.04 0.41 -0.75 4.18 3.89 3i9nA1 ILE 259 HB 0.06 0.21 -0.08 -0.04 1.89 2.04 3i9nA1 ILE 259 HG12 0.08 -0.19 -0.09 -0.04 1.49 1.25 3i9nA1 ILE 259 HG13 0.07 0.21 -0.01 -0.04 1.21 1.44 3i9nA1 ILE 259 HG23 0.15 -0.00 -0.19 -0.04 0.93 0.86 3i9nA1 ILE 259 HD13 0.12 -0.01 -0.18 -0.04 0.88 0.77 3i9nA1 LYS 260 H 0.01 0.54 -0.13 -0.55 8.42 8.29 3i9nA1 LYS 260 HA -0.05 0.06 0.45 -0.75 4.32 4.02 3i9nA1 LYS 260 HB2 0.00 0.10 0.01 -0.04 1.87 1.95 3i9nA1 LYS 260 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 3i9nA1 LYS 260 HG2 0.02 0.12 -0.20 -0.04 1.46 1.37 3i9nA1 LYS 260 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.36 3i9nA1 LYS 260 HD2 0.03 -0.07 -0.11 -0.04 1.69 1.49 3i9nA1 LYS 260 HD3 0.03 0.00 -0.11 -0.04 1.68 1.57 3i9nA1 LYS 260 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 3i9nA1 LYS 260 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 3i9nA1 GLU 261 H 0.01 0.20 -0.62 -0.55 8.60 7.64 3i9nA1 GLU 261 HA -0.02 0.05 0.42 -0.75 4.29 4.00 3i9nA1 GLU 261 HB2 0.06 0.06 0.10 -0.04 2.09 2.28 3i9nA1 GLU 261 HB3 0.19 0.12 0.19 -0.04 1.99 2.45 3i9nA1 GLU 261 HG2 0.16 0.01 -0.15 -0.04 2.34 2.32 3i9nA1 GLU 261 HG3 0.05 0.01 -0.00 -0.04 2.34 2.36 3i9nA1 LEU 262 H -0.14 0.50 -0.02 -0.55 8.37 8.17 3i9nA1 LEU 262 HA -0.63 0.01 0.36 -0.75 4.35 3.33 3i9nA1 LEU 262 HB2 -1.55 -0.09 0.06 -0.04 1.64 0.02 3i9nA1 LEU 262 HB3 -0.54 0.12 0.14 -0.04 1.64 1.32 3i9nA1 LEU 262 HG -0.81 0.07 -0.30 -0.04 1.64 0.56 3i9nA1 LEU 262 HD13 -0.63 -0.01 -0.06 -0.04 0.93 0.19 3i9nA1 LEU 262 HD23 -0.04 -0.03 -0.12 -0.04 0.89 0.66 3i9nA1 GLU 263 H -0.52 0.54 -0.35 -0.55 8.60 7.72 3i9nA1 GLU 263 HA -1.02 0.02 0.36 -0.75 4.29 2.90 3i9nA1 GLU 263 HB2 -0.48 -0.01 0.03 -0.04 2.09 1.60 3i9nA1 GLU 263 HB3 -0.23 0.09 0.16 -0.04 1.99 1.97 3i9nA1 GLU 263 HG2 -0.08 0.03 -0.29 -0.04 2.34 1.96 3i9nA1 GLU 263 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.22 3i9nA1 SER 264 H -0.16 0.56 -0.04 -0.55 8.46 8.27 3i9nA1 SER 264 HA -0.07 -0.00 0.49 -0.75 4.49 4.15 3i9nA1 SER 264 HB2 -0.05 -0.02 0.13 -0.04 3.95 3.97 3i9nA1 SER 264 HB3 -0.06 0.09 0.17 -0.04 3.93 4.09 3i9nA1 ILE 265 H -0.13 0.54 -0.14 -0.55 8.25 7.97 3i9nA1 ILE 265 HA -0.05 0.00 0.44 -0.75 4.18 3.82 3i9nA1 ILE 265 HB -0.21 0.13 0.10 -0.04 1.89 1.86 3i9nA1 ILE 265 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.44 3i9nA1 ILE 265 HG13 -0.02 0.07 -0.01 -0.04 1.21 1.20 3i9nA1 ILE 265 HG23 -0.11 -0.00 -0.22 -0.04 0.93 0.56 3i9nA1 ILE 265 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.81 3i9nA1 ILE 266 H -0.22 0.49 -0.16 -0.55 8.25 7.81 3i9nA1 ILE 266 HA -0.11 0.10 0.36 -0.75 4.18 3.77 3i9nA1 ILE 266 HB -0.21 0.06 0.08 -0.04 1.89 1.78 3i9nA1 ILE 266 HG12 0.02 -0.05 -0.10 -0.04 1.49 1.32 3i9nA1 ILE 266 HG13 -0.05 0.02 -0.03 -0.04 1.21 1.11 3i9nA1 ILE 266 HG23 0.05 0.04 -0.17 -0.04 0.93 0.81 3i9nA1 ILE 266 HD13 -0.15 -0.01 -0.04 -0.04 0.88 0.63 3i9nA1 SER 267 H -0.08 0.64 0.07 -0.55 8.46 8.54 3i9nA1 SER 267 HA -0.00 0.26 0.59 -0.75 4.49 4.59 3i9nA1 SER 267 HB2 -0.04 0.05 0.15 -0.04 3.95 4.07 3i9nA1 SER 267 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.82 3i9nA1 LYS 268 H -0.04 0.51 -0.27 -0.55 8.42 8.06 3i9nA1 LYS 268 HA -0.01 0.04 0.67 -0.75 4.32 4.27 3i9nA1 LYS 268 HB2 -0.02 0.13 0.08 -0.04 1.87 2.03 3i9nA1 LYS 268 HB3 -0.01 -0.08 0.12 -0.04 1.79 1.78 3i9nA1 LYS 268 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 3i9nA1 LYS 268 HG3 -0.03 0.22 0.11 -0.04 1.46 1.72 3i9nA1 LYS 268 HD2 -0.01 -0.09 -0.02 -0.04 1.69 1.53 3i9nA1 LYS 268 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3i9nA1 LYS 268 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 3i9nA1 LYS 268 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3i9nA1 ARG 269 H -0.03 0.35 -0.43 -0.55 8.46 7.80 3i9nA1 ARG 269 HA -0.01 0.11 0.86 -0.75 4.34 4.54 3i9nA1 ARG 269 HB2 -0.04 0.10 0.11 -0.04 1.90 2.03 3i9nA1 ARG 269 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.84 3i9nA1 ARG 269 HG2 0.01 -0.07 -0.00 -0.04 1.67 1.56 3i9nA1 ARG 269 HG3 -0.04 0.31 0.05 -0.04 1.67 1.95 3i9nA1 ARG 269 HD2 -0.06 -0.11 -0.07 -0.04 3.22 2.94 3i9nA1 ARG 269 HD3 -0.10 0.04 0.01 -0.04 3.22 3.12 3i9nA1 ASN 270 H -0.01 0.32 -0.45 -0.55 8.53 7.84 3i9nA1 ASN 270 HA -0.01 0.04 0.29 -0.75 4.76 4.34 3i9nA1 ASN 270 HB2 -0.01 0.22 0.28 -0.04 2.88 3.33 3i9nA1 ASN 270 HB3 -0.01 -0.08 0.22 -0.04 2.79 2.89 3i9nA1 ASN 270 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.84 3i9nA1 ASN 270 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 3i9nA1 ILE 271 H -0.01 0.36 0.03 -0.55 8.25 8.07 3i9nA1 ILE 271 HA -0.01 0.28 0.80 -0.75 4.18 4.50 3i9nA1 ILE 271 HB -0.02 -0.01 -0.09 -0.04 1.89 1.74 3i9nA1 ILE 271 HG12 -0.02 0.21 -0.23 -0.04 1.49 1.41 3i9nA1 ILE 271 HG13 -0.02 0.02 -0.51 -0.04 1.21 0.66 3i9nA1 ILE 271 HG23 -0.01 0.03 -0.34 -0.04 0.93 0.57 3i9nA1 ILE 271 HD13 -0.04 -0.03 -0.28 -0.04 0.88 0.49 3i9nA1 GLN 272 H -0.00 0.56 0.26 -0.55 8.47 8.74 3i9nA1 GLN 272 HA 0.04 0.04 0.60 -0.75 4.36 4.29 3i9nA1 GLN 272 HB2 -0.01 0.00 0.08 -0.04 2.15 2.18 3i9nA1 GLN 272 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 3i9nA1 GLN 272 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 3i9nA1 GLN 272 HG3 -0.00 0.13 0.08 -0.04 2.39 2.56 3i9nA1 GLN 272 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 3i9nA1 GLN 272 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 3i9nA1 PHE 273 H 0.13 0.15 0.21 -0.55 8.34 8.27 3i9nA1 PHE 273 HA -0.05 0.33 1.21 -0.75 4.62 5.36 3i9nA1 PHE 273 HB2 -0.06 0.06 0.02 -0.04 3.15 3.13 3i9nA1 PHE 273 HB3 -0.04 -0.07 0.13 -0.04 3.06 3.04 3i9nA1 PHE 273 HD2 -0.05 0.00 -0.09 -0.04 7.28 7.09 3i9nA1 PHE 273 HE2 -0.05 -0.08 -0.17 -0.04 7.38 7.04 3i9nA1 PHE 273 HZ -0.05 -0.14 -0.09 -0.04 7.32 7.00 3i9nA1 SER 274 H -0.70 0.68 0.33 -0.55 8.46 8.23 3i9nA1 SER 274 HA -0.24 0.16 0.67 -0.75 4.49 4.33 3i9nA1 SER 274 HB2 -0.09 -0.02 0.14 -0.04 3.95 3.93 3i9nA1 SER 274 HB3 -0.12 0.04 -0.19 -0.04 3.93 3.62 3i9nA1 CYS 275 H -0.13 0.26 0.19 -0.55 8.50 8.28 3i9nA1 CYS 275 HA -0.13 0.26 0.90 -0.75 4.58 4.85 3i9nA1 CYS 275 HB2 -0.04 0.06 -0.26 -0.04 2.97 2.69 3i9nA1 CYS 275 HB3 0.02 -0.02 0.00 -0.04 2.97 2.94 3i9nA1 LYS 276 H 0.09 0.76 0.37 -0.55 8.42 9.08 3i9nA1 LYS 276 HA -0.02 0.11 0.73 -0.75 4.32 4.38 3i9nA1 LYS 276 HB2 -0.06 -0.03 0.01 -0.04 1.87 1.74 3i9nA1 LYS 276 HB3 -0.10 0.06 0.11 -0.04 1.79 1.82 3i9nA1 LYS 276 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 3i9nA1 LYS 276 HG3 0.07 -0.09 -0.53 -0.04 1.46 0.87 3i9nA1 LYS 276 HD2 0.11 -0.01 -0.14 -0.04 1.69 1.62 3i9nA1 LYS 276 HD3 -0.14 0.01 -0.06 -0.04 1.68 1.45 3i9nA1 LYS 276 HE2 0.07 -0.01 -0.10 -0.04 2.99 2.91 3i9nA1 LYS 276 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 3i9nA1 ASN 277 H -0.13 0.14 0.14 -0.55 8.53 8.14 3i9nA1 ASN 277 HA -0.09 0.13 0.72 -0.75 4.76 4.77 3i9nA1 ASN 277 HB2 -0.76 0.03 0.11 -0.04 2.88 2.23 3i9nA1 ASN 277 HB3 -1.35 0.02 -0.04 -0.04 2.79 1.39 3i9nA1 ASN 277 HD21 0.04 -0.16 0.01 -0.04 7.03 6.88 3i9nA1 ASN 277 HD22 -0.04 0.10 0.08 -0.04 7.74 7.83 3i9nA1 ILE 278 H -0.10 0.70 0.13 -0.55 8.25 8.42 3i9nA1 ILE 278 HA -0.29 0.19 0.71 -0.75 4.18 4.03 3i9nA1 ILE 278 HB -0.28 -0.05 0.06 -0.04 1.89 1.58 3i9nA1 ILE 278 HG12 -0.56 0.11 -0.06 -0.04 1.49 0.93 3i9nA1 ILE 278 HG13 -0.39 -0.03 -0.50 -0.04 1.21 0.25 3i9nA1 ILE 278 HG23 -0.30 -0.02 -0.20 -0.04 0.93 0.37 3i9nA1 ILE 278 HD13 -1.30 0.00 -0.12 -0.04 0.88 -0.57 3i9nA1 TYR 279 H -0.24 0.23 -0.12 -0.55 8.29 7.61 3i9nA1 TYR 279 HA -1.00 0.07 0.34 -0.75 4.56 3.21 3i9nA1 TYR 279 HB2 -0.19 0.01 0.03 -0.04 3.06 2.87 3i9nA1 TYR 279 HB3 -0.23 -0.02 -0.05 -0.04 2.98 2.64 3i9nA1 TYR 279 HD2 -0.29 -0.01 0.02 -0.04 7.15 6.84 3i9nA1 TYR 279 HE2 -0.01 0.25 -0.01 -0.04 6.85 7.04 3i9nA1 ARG 280 H -0.00 0.08 -0.27 -0.55 8.46 7.71 3i9nA1 ARG 280 HA 0.04 0.32 0.83 -0.75 4.34 4.77 3i9nA1 ARG 280 HB2 0.03 0.02 0.05 -0.04 1.90 1.95 3i9nA1 ARG 280 HB3 0.04 -0.19 0.12 -0.04 1.80 1.72 3i9nA1 ARG 280 HG2 0.02 0.07 -0.12 -0.04 1.67 1.60 3i9nA1 ARG 280 HG3 0.01 0.04 -0.04 -0.04 1.67 1.64 3i9nA1 ARG 280 HD2 0.02 0.05 0.03 -0.04 3.22 3.27 3i9nA1 ARG 280 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 3i9nA1 PRO 281 HA 0.11 0.05 0.36 -0.51 4.44 4.44 3i9nA1 PRO 281 HB2 0.07 0.00 0.07 -0.04 2.28 2.38 3i9nA1 PRO 281 HB3 0.09 -0.00 0.08 -0.04 2.02 2.15 3i9nA1 PRO 281 HG2 0.06 0.15 0.15 -0.04 2.03 2.35 3i9nA1 PRO 281 HG3 0.05 0.05 0.12 -0.04 2.03 2.21 3i9nA1 PRO 281 HD2 0.06 0.17 0.16 -0.04 3.68 4.02 3i9nA1 PRO 281 HD3 0.05 0.22 -0.38 -0.04 3.65 3.49 3i9nA1 ASP 282 H 0.06 0.16 -0.15 -0.55 8.40 7.92 3i9nA1 ASP 282 HA 0.06 0.14 0.68 -0.75 4.63 4.77 3i9nA1 ASP 282 HB2 0.02 0.06 0.02 -0.04 2.71 2.77 3i9nA1 ASP 282 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 3i9nA1 LYS 283 H 0.05 0.12 -0.17 -0.55 8.42 7.87 3i9nA1 LYS 283 HA 0.02 0.13 0.71 -0.75 4.32 4.43 3i9nA1 LYS 283 HB2 0.03 -0.05 0.09 -0.04 1.87 1.90 3i9nA1 LYS 283 HB3 0.04 0.06 -0.01 -0.04 1.79 1.83 3i9nA1 LYS 283 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 3i9nA1 LYS 283 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 3i9nA1 LYS 283 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3i9nA1 LYS 283 HD3 0.02 0.01 -0.08 -0.04 1.68 1.59 3i9nA1 LYS 283 HE2 -0.00 0.06 -0.13 -0.04 2.99 2.87 3i9nA1 LYS 283 HE3 -0.00 -0.09 -0.06 -0.04 2.99 2.80 3i9nA1 PHE 284 H 0.17 0.36 -0.19 -0.55 8.34 8.13 3i9nA1 PHE 284 HA -0.05 0.08 0.44 -0.75 4.62 4.33 3i9nA1 PHE 284 HB2 -0.07 -0.06 0.06 -0.04 3.15 3.04 3i9nA1 PHE 284 HB3 -0.02 0.29 0.22 -0.04 3.06 3.50 3i9nA1 PHE 284 HD2 -0.08 0.01 -0.01 -0.04 7.28 7.17 3i9nA1 PHE 284 HE2 -0.18 0.01 -0.07 -0.04 7.38 7.10 3i9nA1 PHE 284 HZ -0.33 0.02 -0.07 -0.04 7.32 6.89 3i9nA1 LEU 285 H 0.06 0.43 -0.04 -0.55 8.37 8.28 3i9nA1 LEU 285 HA -0.28 0.05 0.34 -0.75 4.35 3.72 3i9nA1 LEU 285 HB2 0.00 -0.01 0.12 -0.04 1.64 1.72 3i9nA1 LEU 285 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 3i9nA1 LEU 285 HG 0.10 0.03 0.01 -0.04 1.64 1.74 3i9nA1 LEU 285 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3i9nA1 LEU 285 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.70 3i9nA1 GLN 286 H -0.03 0.38 -0.41 -0.55 8.47 7.87 3i9nA1 GLN 286 HA -0.04 0.01 0.44 -0.75 4.36 4.01 3i9nA1 GLN 286 HB2 -0.01 0.05 0.18 -0.04 2.15 2.32 3i9nA1 GLN 286 HB3 -0.02 0.09 0.21 -0.04 2.02 2.26 3i9nA1 GLN 286 HG2 -0.02 0.02 -0.16 -0.04 2.40 2.19 3i9nA1 GLN 286 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 3i9nA1 GLN 286 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 3i9nA1 GLN 286 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 3i9nA1 CYS 287 H -0.06 0.69 -0.12 -0.55 8.50 8.46 3i9nA1 CYS 287 HA -0.05 0.04 0.24 -0.75 4.58 4.05 3i9nA1 CYS 287 HB2 -0.05 0.05 0.11 -0.04 2.97 3.05 3i9nA1 CYS 287 HB3 -0.04 0.01 -0.04 -0.04 2.97 2.86 3i9nA1 VAL 288 H -0.24 0.49 -0.20 -0.55 8.24 7.75 3i9nA1 VAL 288 HA -0.17 0.04 0.39 -0.75 4.13 3.64 3i9nA1 VAL 288 HB -0.33 -0.04 0.09 -0.04 2.12 1.81 3i9nA1 VAL 288 HG13 -0.32 -0.01 -0.08 -0.04 0.97 0.52 3i9nA1 VAL 288 HG23 -0.67 0.06 -0.03 -0.04 0.95 0.27 3i9nA1 LYS 289 H -0.13 0.47 -0.15 -0.55 8.42 8.04 3i9nA1 LYS 289 HA -0.10 0.01 0.45 -0.75 4.32 3.92 3i9nA1 LYS 289 HB2 -0.07 0.23 0.24 -0.04 1.87 2.22 3i9nA1 LYS 289 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.62 3i9nA1 LYS 289 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.35 3i9nA1 LYS 289 HG3 -0.08 -0.02 0.05 -0.04 1.46 1.37 3i9nA1 LYS 289 HD2 -0.06 0.18 0.00 -0.04 1.69 1.77 3i9nA1 LYS 289 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.52 3i9nA1 LYS 289 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 3i9nA1 LYS 289 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.86 3i9nA1 ASN 290 H -0.07 0.58 -0.15 -0.55 8.53 8.34 3i9nA1 ASN 290 HA -0.05 0.21 0.84 -0.75 4.76 5.01 3i9nA1 ASN 290 HB2 -0.03 -0.12 0.23 -0.04 2.88 2.91 3i9nA1 ASN 290 HB3 -0.03 -0.04 0.06 -0.04 2.79 2.74 3i9nA1 ASN 290 HD21 -0.03 -0.09 0.06 -0.04 7.03 6.92 3i9nA1 ASN 290 HD22 -0.04 0.08 0.09 -0.04 7.74 7.84 3i9nA1 PRO 291 HA -0.05 0.26 0.23 -0.51 4.44 4.36 3i9nA1 PRO 291 HB2 -0.03 -0.07 -0.03 -0.04 2.28 2.11 3i9nA1 PRO 291 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 3i9nA1 PRO 291 HG2 -0.04 -0.06 0.02 -0.04 2.03 1.91 3i9nA1 PRO 291 HG3 -0.06 0.16 0.05 -0.04 2.03 2.14 3i9nA1 PRO 291 HD2 -0.04 -0.04 0.07 -0.04 3.68 3.62 3i9nA1 PRO 291 HD3 -0.06 0.56 -0.20 -0.04 3.65 3.91 3i9nA1 GLU 292 H -0.03 0.05 -0.70 -0.55 8.60 7.37 3i9nA1 GLU 292 HA -0.02 0.27 0.82 -0.75 4.29 4.60 3i9nA1 GLU 292 HB2 -0.01 -0.07 0.17 -0.04 2.09 2.14 3i9nA1 GLU 292 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.97 3i9nA1 GLU 292 HG2 -0.02 -0.00 -0.08 -0.04 2.34 2.20 3i9nA1 GLU 292 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.26 3i9nA1 ASP 293 H -0.02 0.66 0.13 -0.55 8.40 8.62 3i9nA1 ASP 293 HA -0.01 0.14 0.78 -0.75 4.63 4.79 3i9nA1 ASP 293 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 3i9nA1 ASP 293 HB3 -0.02 0.07 0.16 -0.04 2.70 2.87 3i9nA1 SER 294 H -0.01 0.21 0.01 -0.55 8.46 8.12 3i9nA1 SER 294 HA -0.01 0.14 0.23 -0.75 4.49 4.10 3i9nA1 SER 294 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 3i9nA1 SER 294 HB3 -0.01 0.07 0.06 -0.04 3.93 4.01 3i9nA1 SER 295 H -0.01 0.08 -0.82 -0.55 8.46 7.15 3i9nA1 SER 295 HA -0.01 0.14 0.71 -0.75 4.49 4.57 3i9nA1 SER 295 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 3i9nA1 SER 295 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.83 3i9nA1 CYS 296 H -0.01 0.43 -0.14 -0.55 8.50 8.23 3i9nA1 CYS 296 HA -0.01 0.14 0.56 -0.75 4.58 4.52 3i9nA1 CYS 296 HB2 -0.02 0.24 0.06 -0.04 2.97 3.21 3i9nA1 CYS 296 HB3 -0.02 0.00 0.03 -0.04 2.97 2.94