============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 8 1.000 26.148 67.189 49.615 -99.200 -91.000 TRP 9 1.040 25.288 64.977 44.569 -99.200 -91.000 TRP6 9 1.020 24.624 63.426 46.211 -99.200 -91.000 HIS 18 0.900 36.158 56.750 33.323 -99.200 -91.000 TYR 23 0.840 34.138 66.119 37.412 -99.200 -91.000 TYR 24 0.840 36.806 56.870 38.018 -99.200 -91.000 HIS 32 0.900 32.791 33.737 41.840 -99.200 -91.000 HIS 43 0.900 37.869 42.124 40.507 -99.200 -91.000 TYR 45 0.840 29.619 42.995 42.290 -99.200 -91.000 TYR 49 0.840 28.656 56.284 44.870 -99.200 -91.000 PHE 50 1.000 29.729 59.261 34.394 -99.200 -91.000 HIS 59 0.900 34.279 63.447 25.511 -99.200 -91.000 HIS 61 0.900 32.354 55.001 27.186 -99.200 -91.000 TRP 69 1.040 24.897 53.500 32.340 -99.200 -91.000 TRP6 69 1.020 26.314 55.388 32.519 -99.200 -91.000 TYR 71 0.840 17.689 60.454 39.060 -99.200 -91.000 HIS 72 0.900 22.239 56.247 43.039 -99.200 -91.000 HIS 80 0.900 23.730 61.479 23.667 -99.200 -91.000 TYR 95 0.840 28.875 48.988 16.491 -99.200 -91.000 TYR 98 0.840 21.849 58.372 18.802 -99.200 -91.000 TYR 115 0.840 19.072 51.571 28.373 -99.200 -91.000 PHE 123 1.000 28.573 52.669 27.000 -99.200 -91.000 TYR 138 0.840 23.857 67.147 40.526 -99.200 -91.000 PHE 149 1.000 36.411 49.878 33.150 -99.200 -91.000 TYR 151 0.840 40.768 52.199 33.017 -99.200 -91.000 PHE 154 1.000 37.692 53.456 28.461 -99.200 -91.000 PHE 157 1.000 35.110 53.447 19.452 -99.200 -91.000 TYR 166 0.840 30.417 52.251 12.989 -99.200 -91.000 HIS 169 0.900 24.439 55.814 13.558 -99.200 -91.000 TYR 178 0.840 37.852 62.564 24.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m3iD1 PRO 8 HA -0.00 -0.03 0.16 -0.51 4.44 4.05 3m3iD1 PRO 8 HB2 0.03 -0.03 -0.22 -0.04 2.28 2.02 3m3iD1 PRO 8 HB3 -0.01 -0.05 -0.04 -0.04 2.02 1.88 3m3iD1 PRO 8 HG2 -0.05 0.07 -0.38 -0.04 2.03 1.64 3m3iD1 PRO 8 HG3 -0.03 -0.03 -0.16 -0.04 2.03 1.77 3m3iD1 PRO 8 HD2 -0.05 0.02 -0.01 -0.04 3.68 3.60 3m3iD1 PRO 8 HD3 -0.03 -0.01 -0.01 -0.04 3.65 3.56 3m3iD1 PRO 9 HA -0.09 0.05 0.45 -0.51 4.44 4.34 3m3iD1 PRO 9 HB2 -0.12 0.16 -0.05 -0.04 2.28 2.23 3m3iD1 PRO 9 HB3 -0.09 0.01 0.10 -0.04 2.02 2.00 3m3iD1 PRO 9 HG2 -0.04 0.05 0.05 -0.04 2.03 2.04 3m3iD1 PRO 9 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 3m3iD1 PRO 9 HD2 -0.03 0.03 0.11 -0.04 3.68 3.75 3m3iD1 PRO 9 HD3 -0.02 0.10 0.15 -0.04 3.65 3.84 3m3iD1 GLN 10 H -0.38 0.08 0.15 -0.55 8.47 7.77 3m3iD1 GLN 10 HA -2.74 0.04 0.43 -0.75 4.36 1.34 3m3iD1 GLN 10 HB2 -0.45 -0.01 0.14 -0.04 2.15 1.79 3m3iD1 GLN 10 HB3 -0.52 0.03 -0.06 -0.04 2.02 1.43 3m3iD1 GLN 10 HG2 -1.68 -0.03 0.08 -0.04 2.40 0.72 3m3iD1 GLN 10 HG3 -0.56 0.04 0.06 -0.04 2.39 1.88 3m3iD1 GLN 10 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.91 3m3iD1 GLN 10 HE22 -0.18 -0.00 0.00 -0.04 7.69 7.47 3m3iD1 ASN 11 H -1.23 0.13 0.13 -0.55 8.53 7.01 3m3iD1 ASN 11 HA 0.19 -0.01 0.27 -0.75 4.76 4.46 3m3iD1 ASN 11 HB2 -0.15 -0.04 -0.68 -0.04 2.88 1.97 3m3iD1 ASN 11 HB3 0.03 0.07 0.10 -0.04 2.79 2.95 3m3iD1 ASN 11 HD21 0.10 -0.01 0.02 -0.04 7.03 7.11 3m3iD1 ASN 11 HD22 0.06 0.04 0.01 -0.04 7.74 7.80 3m3iD1 THR 12 H -0.35 0.12 -0.26 -0.55 8.28 7.24 3m3iD1 THR 12 HA 0.15 0.29 0.90 -0.75 4.39 4.97 3m3iD1 THR 12 HB -0.01 -0.07 0.05 -0.04 4.32 4.25 3m3iD1 THR 12 HG23 -0.04 0.09 -0.17 -0.04 1.22 1.06 3m3iD1 ALA 13 H -0.06 0.32 0.05 -0.55 8.40 8.17 3m3iD1 ALA 13 HA -0.40 0.06 0.35 -0.75 4.34 3.59 3m3iD1 ALA 13 HB3 -0.06 0.05 0.05 -0.04 1.41 1.41 3m3iD1 GLU 14 H -0.06 0.12 -0.28 -0.55 8.60 7.83 3m3iD1 GLU 14 HA -0.11 0.08 0.14 -0.75 4.29 3.65 3m3iD1 GLU 14 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.04 3m3iD1 GLU 14 HB3 -0.04 0.06 -0.07 -0.04 1.99 1.90 3m3iD1 GLU 14 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 3m3iD1 GLU 14 HG3 -0.06 0.02 0.03 -0.04 2.34 2.29 3m3iD1 PHE 15 H -0.02 0.11 -0.33 -0.55 8.34 7.55 3m3iD1 PHE 15 HA -0.22 0.14 0.50 -0.75 4.62 4.28 3m3iD1 PHE 15 HB2 -0.30 0.37 -0.10 -0.04 3.15 3.09 3m3iD1 PHE 15 HB3 -0.58 -0.03 0.13 -0.04 3.06 2.54 3m3iD1 PHE 15 HD2 -1.08 0.20 -0.20 -0.04 7.28 6.16 3m3iD1 PHE 15 HE2 -0.75 0.03 -0.04 -0.04 7.38 6.57 3m3iD1 PHE 15 HZ -0.32 0.03 -0.02 -0.04 7.32 6.97 3m3iD1 TRP 16 H -0.06 0.50 -0.11 -0.55 7.97 7.76 3m3iD1 TRP 16 HA -0.19 0.02 0.29 -0.75 4.62 3.98 3m3iD1 TRP 16 HB2 -0.28 0.14 0.05 -0.04 3.23 3.10 3m3iD1 TRP 16 HB3 -0.17 -0.00 -0.10 -0.04 3.23 2.92 3m3iD1 TRP 16 HD1 -0.87 0.01 -0.44 -0.04 7.22 5.88 3m3iD1 TRP 16 HE1 0.22 -0.03 -0.18 -0.04 10.20 10.18 3m3iD1 TRP 16 HE3 -0.13 0.02 -0.07 -0.04 7.59 7.37 3m3iD1 TRP 16 HZ2 0.07 0.00 -0.05 -0.04 7.44 7.42 3m3iD1 TRP 16 HZ3 -0.04 0.05 -0.08 -0.04 7.13 7.02 3m3iD1 TRP 16 HH2 0.05 0.04 -0.06 -0.04 7.19 7.18 3m3iD1 ILE 17 H -0.04 0.66 -0.02 -0.55 8.25 8.30 3m3iD1 ILE 17 HA -0.05 -0.01 0.37 -0.75 4.18 3.74 3m3iD1 ILE 17 HB -0.14 -0.02 0.02 -0.04 1.89 1.71 3m3iD1 ILE 17 HG12 -0.33 -0.02 -0.08 -0.04 1.49 1.02 3m3iD1 ILE 17 HG13 -0.23 0.09 -0.05 -0.04 1.21 0.98 3m3iD1 ILE 17 HG23 -0.09 0.03 -0.13 -0.04 0.93 0.70 3m3iD1 ILE 17 HD13 -0.73 -0.02 -0.14 -0.04 0.88 -0.04 3m3iD1 LYS 18 H -0.13 0.40 -0.35 -0.55 8.42 7.79 3m3iD1 LYS 18 HA -0.09 0.05 0.46 -0.75 4.32 3.99 3m3iD1 LYS 18 HB2 -0.11 0.02 0.15 -0.04 1.87 1.89 3m3iD1 LYS 18 HB3 -0.21 0.10 0.23 -0.04 1.79 1.87 3m3iD1 LYS 18 HG2 -0.15 -0.01 -0.14 -0.04 1.46 1.12 3m3iD1 LYS 18 HG3 -0.09 -0.04 0.03 -0.04 1.46 1.32 3m3iD1 LYS 18 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.54 3m3iD1 LYS 18 HD3 -0.10 0.05 0.02 -0.04 1.68 1.61 3m3iD1 LYS 18 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.83 3m3iD1 LYS 18 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.85 3m3iD1 ARG 19 H -0.30 0.65 0.04 -0.55 8.46 8.30 3m3iD1 ARG 19 HA -0.20 0.07 0.29 -0.75 4.34 3.74 3m3iD1 ARG 19 HB2 -0.73 0.13 0.08 -0.04 1.90 1.34 3m3iD1 ARG 19 HB3 -0.35 -0.05 -0.02 -0.04 1.80 1.34 3m3iD1 ARG 19 HG2 -0.33 -0.02 0.03 -0.04 1.67 1.30 3m3iD1 ARG 19 HG3 -0.46 -0.01 0.00 -0.04 1.67 1.16 3m3iD1 ARG 19 HD2 -2.50 -0.01 -0.03 -0.04 3.22 0.63 3m3iD1 ARG 19 HD3 -0.72 -0.05 -0.02 -0.04 3.22 2.39 3m3iD1 LEU 20 H -0.07 0.46 -0.23 -0.55 8.37 7.99 3m3iD1 LEU 20 HA -0.04 0.14 0.78 -0.75 4.35 4.47 3m3iD1 LEU 20 HB2 -0.05 0.15 -0.02 -0.04 1.64 1.67 3m3iD1 LEU 20 HB3 -0.13 -0.06 0.04 -0.04 1.64 1.45 3m3iD1 LEU 20 HG 0.08 -0.06 -0.11 -0.04 1.64 1.50 3m3iD1 LEU 20 HD13 -0.44 -0.03 -0.08 -0.04 0.93 0.34 3m3iD1 LEU 20 HD23 -0.32 0.02 -0.07 -0.04 0.89 0.48 3m3iD1 GLN 21 H -0.06 0.25 -0.51 -0.55 8.47 7.60 3m3iD1 GLN 21 HA -0.03 0.11 0.34 -0.75 4.36 4.02 3m3iD1 GLN 21 HB2 -0.02 0.07 -0.12 -0.04 2.15 2.04 3m3iD1 GLN 21 HB3 -0.03 -0.07 0.17 -0.04 2.02 2.05 3m3iD1 GLN 21 HG2 -0.04 0.03 0.05 -0.04 2.40 2.40 3m3iD1 GLN 21 HG3 -0.04 0.04 -0.18 -0.04 2.39 2.18 3m3iD1 GLN 21 HE21 -0.02 -0.06 -0.00 -0.04 6.97 6.84 3m3iD1 GLN 21 HE22 -0.03 0.02 0.00 -0.04 7.69 7.64 3m3iD1 LEU 22 H -0.01 0.29 -0.06 -0.55 8.37 8.04 3m3iD1 LEU 22 HA -0.00 0.25 0.46 -0.75 4.35 4.31 3m3iD1 LEU 22 HB2 0.04 -0.10 0.00 -0.04 1.64 1.54 3m3iD1 LEU 22 HB3 0.15 -0.08 -0.14 -0.04 1.64 1.53 3m3iD1 LEU 22 HG 0.01 0.06 -0.23 -0.04 1.64 1.43 3m3iD1 LEU 22 HD13 -0.01 -0.05 -0.31 -0.04 0.93 0.52 3m3iD1 LEU 22 HD23 0.09 0.02 -0.38 -0.04 0.89 0.57 3m3iD1 VAL 23 H -0.02 0.64 0.43 -0.55 8.24 8.74 3m3iD1 VAL 23 HA 0.14 0.14 0.80 -0.75 4.13 4.46 3m3iD1 VAL 23 HB 0.05 -0.00 0.14 -0.04 2.12 2.26 3m3iD1 VAL 23 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 3m3iD1 VAL 23 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.82 3m3iD1 PRO 24 HA -0.17 0.18 0.48 -0.51 4.44 4.42 3m3iD1 PRO 24 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 3m3iD1 PRO 24 HB3 -0.10 0.05 0.04 -0.04 2.02 1.98 3m3iD1 PRO 24 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 3m3iD1 PRO 24 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 3m3iD1 PRO 24 HD2 0.06 0.08 0.19 -0.04 3.68 3.98 3m3iD1 PRO 24 HD3 0.11 0.12 0.23 -0.04 3.65 4.07 3m3iD1 HIS 25 H 0.14 0.66 0.15 -0.55 8.41 8.81 3m3iD1 HIS 25 HA -0.04 0.15 0.79 -0.75 4.63 4.77 3m3iD1 HIS 25 HB2 0.01 -0.03 -0.11 -0.04 3.26 3.09 3m3iD1 HIS 25 HB3 0.07 0.37 0.00 -0.04 3.20 3.60 3m3iD1 HIS 25 HD2 -1.59 -0.02 -0.07 -0.04 6.97 5.25 3m3iD1 HIS 25 HE1 -0.50 0.01 -0.05 -0.04 7.75 7.17 3m3iD1 PRO 26 HA 0.03 0.09 0.37 -0.51 4.44 4.42 3m3iD1 PRO 26 HB2 -0.05 0.00 -0.01 -0.04 2.28 2.19 3m3iD1 PRO 26 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3m3iD1 PRO 26 HG2 -0.30 0.00 0.06 -0.04 2.03 1.75 3m3iD1 PRO 26 HG3 -0.20 0.05 0.07 -0.04 2.03 1.91 3m3iD1 PRO 26 HD2 -1.54 0.05 0.19 -0.04 3.68 2.34 3m3iD1 PRO 26 HD3 -0.33 0.25 0.21 -0.04 3.65 3.74 3m3iD1 GLU 27 H 0.59 0.07 -0.23 -0.55 8.60 8.48 3m3iD1 GLU 27 HA 0.36 0.11 0.67 -0.75 4.29 4.67 3m3iD1 GLU 27 HB2 -0.15 0.12 0.09 -0.04 2.09 2.10 3m3iD1 GLU 27 HB3 0.34 -0.06 0.03 -0.04 1.99 2.25 3m3iD1 GLU 27 HG2 0.02 0.00 -0.06 -0.04 2.34 2.27 3m3iD1 GLU 27 HG3 -0.09 -0.03 -0.24 -0.04 2.34 1.94 3m3iD1 GLY 28 H 0.26 0.34 -0.29 -0.55 8.43 8.19 3m3iD1 GLY 28 HA2 0.17 -0.01 0.32 -0.51 4.01 3.99 3m3iD1 GLY 28 HA3 0.21 0.41 0.87 -0.51 4.01 4.99 3m3iD1 GLY 29 H 0.04 0.07 0.01 -0.55 8.43 8.00 3m3iD1 GLY 29 HA2 0.01 0.07 0.45 -0.51 4.01 4.04 3m3iD1 GLY 29 HA3 0.05 0.05 0.42 -0.51 4.01 4.02 3m3iD1 TYR 30 H -0.03 0.70 0.39 -0.55 8.29 8.80 3m3iD1 TYR 30 HA 0.16 0.22 0.84 -0.75 4.56 5.03 3m3iD1 TYR 30 HB2 -0.05 -0.06 0.07 -0.04 3.06 2.97 3m3iD1 TYR 30 HB3 0.03 0.02 -0.11 -0.04 2.98 2.88 3m3iD1 TYR 30 HD2 0.00 0.08 -0.19 -0.04 7.15 7.01 3m3iD1 TYR 30 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.73 3m3iD1 TYR 31 H 0.37 0.72 0.35 -0.55 8.29 9.18 3m3iD1 TYR 31 HA 0.17 0.22 0.70 -0.75 4.56 4.89 3m3iD1 TYR 31 HB2 0.19 0.05 0.21 -0.04 3.06 3.48 3m3iD1 TYR 31 HB3 0.32 -0.02 -0.22 -0.04 2.98 3.01 3m3iD1 TYR 31 HD2 0.12 0.06 -0.16 -0.04 7.15 7.13 3m3iD1 TYR 31 HE2 0.00 0.06 -0.13 -0.04 6.85 6.74 3m3iD1 SER 32 H 0.14 0.43 0.38 -0.55 8.46 8.86 3m3iD1 SER 32 HA -0.55 0.05 0.25 -0.75 4.49 3.49 3m3iD1 SER 32 HB2 -0.09 0.03 0.18 -0.04 3.95 4.04 3m3iD1 SER 32 HB3 -0.06 0.14 0.02 -0.04 3.93 3.99 3m3iD1 GLU 33 H -0.14 0.18 0.15 -0.55 8.60 8.24 3m3iD1 GLU 33 HA -0.00 0.09 0.79 -0.75 4.29 4.41 3m3iD1 GLU 33 HB2 -0.01 0.02 0.15 -0.04 2.09 2.20 3m3iD1 GLU 33 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.92 3m3iD1 GLU 33 HG2 0.09 0.01 -0.02 -0.04 2.34 2.39 3m3iD1 GLU 33 HG3 0.20 -0.05 -0.03 -0.04 2.34 2.42 3m3iD1 VAL 34 H -0.09 0.47 0.32 -0.55 8.24 8.39 3m3iD1 VAL 34 HA -0.06 0.18 0.73 -0.75 4.13 4.22 3m3iD1 VAL 34 HB -0.17 -0.10 0.07 -0.04 2.12 1.89 3m3iD1 VAL 34 HG13 -0.11 -0.00 -0.09 -0.04 0.97 0.72 3m3iD1 VAL 34 HG23 -0.54 0.02 -0.18 -0.04 0.95 0.20 3m3iD1 VAL 35 H -0.06 0.18 0.28 -0.55 8.24 8.09 3m3iD1 VAL 35 HA -0.06 0.24 0.91 -0.75 4.13 4.47 3m3iD1 VAL 35 HB 0.00 0.06 0.04 -0.04 2.12 2.17 3m3iD1 VAL 35 HG13 0.01 0.03 -0.24 -0.04 0.97 0.73 3m3iD1 VAL 35 HG23 0.13 -0.03 -0.26 -0.04 0.95 0.74 3m3iD1 ARG 36 H -0.14 0.29 0.15 -0.55 8.46 8.20 3m3iD1 ARG 36 HA -0.37 0.15 0.99 -0.75 4.34 4.36 3m3iD1 ARG 36 HB2 -0.30 -0.01 0.14 -0.04 1.90 1.69 3m3iD1 ARG 36 HB3 -0.92 0.09 0.07 -0.04 1.80 1.01 3m3iD1 ARG 36 HG2 -0.49 -0.00 0.09 -0.04 1.67 1.23 3m3iD1 ARG 36 HG3 -0.22 0.04 -0.02 -0.04 1.67 1.42 3m3iD1 ARG 36 HD2 -0.10 0.00 -0.05 -0.04 3.22 3.03 3m3iD1 ARG 36 HD3 -0.14 0.00 -0.10 -0.04 3.22 2.95 3m3iD1 SER 37 H -0.79 0.65 0.28 -0.55 8.46 8.05 3m3iD1 SER 37 HA -0.32 -0.02 0.51 -0.75 4.49 3.90 3m3iD1 SER 37 HB2 -0.82 0.06 0.20 -0.04 3.95 3.35 3m3iD1 SER 37 HB3 -0.16 -0.16 0.29 -0.04 3.93 3.85 3m3iD1 ALA 38 H 0.03 0.08 0.26 -0.55 8.40 8.23 3m3iD1 ALA 38 HA 0.07 0.15 0.62 -0.75 4.34 4.43 3m3iD1 ALA 38 HB3 0.05 0.00 0.12 -0.04 1.41 1.55 3m3iD1 HIS 39 H 0.15 -0.04 -0.02 -0.55 8.41 7.95 3m3iD1 HIS 39 HA 0.01 0.13 0.65 -0.75 4.63 4.67 3m3iD1 HIS 39 HB2 0.04 0.00 0.08 -0.04 3.26 3.34 3m3iD1 HIS 39 HB3 0.05 -0.08 0.10 -0.04 3.20 3.23 3m3iD1 HIS 39 HD2 0.05 -0.06 -0.11 -0.04 6.97 6.80 3m3iD1 HIS 39 HE1 0.01 -0.01 0.04 -0.04 7.75 7.74 3m3iD1 LYS 40 H -0.40 0.17 0.18 -0.55 8.42 7.83 3m3iD1 LYS 40 HA -0.22 0.15 0.90 -0.75 4.32 4.41 3m3iD1 LYS 40 HB2 -0.19 -0.03 0.04 -0.04 1.87 1.65 3m3iD1 LYS 40 HB3 -0.19 0.03 -0.10 -0.04 1.79 1.49 3m3iD1 LYS 40 HG2 -0.29 0.03 -0.33 -0.04 1.46 0.83 3m3iD1 LYS 40 HG3 -0.16 0.03 -0.11 -0.04 1.46 1.19 3m3iD1 LYS 40 HD2 -0.17 -0.01 -0.13 -0.04 1.69 1.34 3m3iD1 LYS 40 HD3 -0.24 -0.01 -0.34 -0.04 1.68 1.05 3m3iD1 LYS 40 HE2 -0.41 -0.01 -0.16 -0.04 2.99 2.37 3m3iD1 LYS 40 HE3 -0.89 0.02 -0.15 -0.04 2.99 1.93 3m3iD1 VAL 41 H -0.14 0.84 0.32 -0.55 8.24 8.71 3m3iD1 VAL 41 HA -0.12 0.15 0.82 -0.75 4.13 4.22 3m3iD1 VAL 41 HB -0.01 0.05 0.07 -0.04 2.12 2.19 3m3iD1 VAL 41 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.60 3m3iD1 VAL 41 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.64 3m3iD1 ASP 42 H -0.02 0.16 0.12 -0.55 8.40 8.11 3m3iD1 ASP 42 HA -0.03 0.19 0.61 -0.75 4.63 4.66 3m3iD1 ASP 42 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.78 3m3iD1 ASP 42 HB3 -0.01 0.05 -0.05 -0.04 2.70 2.65 3m3iD1 ASN 43 H -0.01 0.59 0.14 -0.55 8.53 8.70 3m3iD1 ASN 43 HA 0.01 0.20 0.60 -0.75 4.76 4.81 3m3iD1 ASN 43 HB2 0.01 0.02 0.11 -0.04 2.88 2.97 3m3iD1 ASN 43 HB3 -0.00 0.09 -0.00 -0.04 2.79 2.84 3m3iD1 ASN 43 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 3m3iD1 ASN 43 HD22 -0.01 0.12 -0.09 -0.04 7.74 7.72 3m3iD1 GLU 44 H 0.01 0.19 0.13 -0.55 8.60 8.38 3m3iD1 GLU 44 HA 0.01 0.15 0.34 -0.75 4.29 4.03 3m3iD1 GLU 44 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 3m3iD1 GLU 44 HB3 0.01 0.03 0.10 -0.04 1.99 2.10 3m3iD1 GLU 44 HG2 0.01 0.04 0.12 -0.04 2.34 2.47 3m3iD1 GLU 44 HG3 0.01 -0.00 0.08 -0.04 2.34 2.39 3m3iD1 GLU 45 H 0.01 -0.03 -0.25 -0.55 8.60 7.78 3m3iD1 GLU 45 HA 0.01 0.26 0.79 -0.75 4.29 4.59 3m3iD1 GLU 45 HB2 0.01 -0.09 -0.01 -0.04 2.09 1.96 3m3iD1 GLU 45 HB3 0.01 0.04 0.12 -0.04 1.99 2.13 3m3iD1 GLU 45 HG2 0.02 0.09 -0.03 -0.04 2.34 2.37 3m3iD1 GLU 45 HG3 0.02 -0.07 -0.13 -0.04 2.34 2.11 3m3iD1 GLY 46 H 0.00 0.36 -0.40 -0.55 8.43 7.85 3m3iD1 GLY 46 HA2 -0.00 0.07 0.21 -0.51 4.01 3.77 3m3iD1 GLY 46 HA3 -0.00 0.12 0.36 -0.51 4.01 3.98 3m3iD1 ASN 47 H -0.01 -0.06 -0.28 -0.55 8.53 7.63 3m3iD1 ASN 47 HA -0.02 0.18 0.67 -0.75 4.76 4.84 3m3iD1 ASN 47 HB2 -0.01 -0.09 -0.08 -0.04 2.88 2.66 3m3iD1 ASN 47 HB3 -0.02 0.07 -0.05 -0.04 2.79 2.75 3m3iD1 ASN 47 HD21 -0.00 0.08 -0.10 -0.04 7.03 6.97 3m3iD1 ASN 47 HD22 -0.00 -0.10 -0.12 -0.04 7.74 7.47 3m3iD1 ARG 48 H -0.03 0.13 0.14 -0.55 8.46 8.15 3m3iD1 ARG 48 HA -0.06 0.28 0.54 -0.75 4.34 4.34 3m3iD1 ARG 48 HB2 -0.06 -0.04 0.13 -0.04 1.90 1.89 3m3iD1 ARG 48 HB3 -0.09 0.01 -0.06 -0.04 1.80 1.62 3m3iD1 ARG 48 HG2 -0.04 -0.01 0.04 -0.04 1.67 1.62 3m3iD1 ARG 48 HG3 -0.05 -0.00 -0.01 -0.04 1.67 1.57 3m3iD1 ARG 48 HD2 -0.05 0.05 -0.27 -0.04 3.22 2.92 3m3iD1 ARG 48 HD3 -0.04 0.01 -0.11 -0.04 3.22 3.04 3m3iD1 ARG 49 H -0.08 0.77 0.41 -0.55 8.46 9.00 3m3iD1 ARG 49 HA -0.08 0.11 0.75 -0.75 4.34 4.36 3m3iD1 ARG 49 HB2 -0.01 -0.02 -0.08 -0.04 1.90 1.74 3m3iD1 ARG 49 HB3 0.02 0.03 -0.06 -0.04 1.80 1.74 3m3iD1 ARG 49 HG2 -0.03 -0.03 -0.77 -0.04 1.67 0.80 3m3iD1 ARG 49 HG3 -0.01 -0.05 -0.20 -0.04 1.67 1.37 3m3iD1 ARG 49 HD2 -0.02 0.10 -0.25 -0.04 3.22 3.02 3m3iD1 ARG 49 HD3 -0.02 0.08 -0.09 -0.04 3.22 3.15 3m3iD1 HIS 50 H -0.05 0.13 0.09 -0.55 8.41 8.04 3m3iD1 HIS 50 HA -0.08 0.21 0.59 -0.75 4.63 4.59 3m3iD1 HIS 50 HB2 -0.07 -0.11 0.04 -0.04 3.26 3.09 3m3iD1 HIS 50 HB3 -0.16 0.02 0.15 -0.04 3.20 3.17 3m3iD1 HIS 50 HD2 -0.01 -0.00 0.06 -0.04 6.97 6.97 3m3iD1 HIS 50 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.66 3m3iD1 ALA 51 H 0.02 0.64 0.30 -0.55 8.40 8.82 3m3iD1 ALA 51 HA 0.07 0.04 0.34 -0.75 4.34 4.04 3m3iD1 ALA 51 HB3 0.21 -0.02 0.04 -0.04 1.41 1.60 3m3iD1 TYR 52 H -0.13 0.15 -0.15 -0.55 8.29 7.61 3m3iD1 TYR 52 HA 0.04 0.32 0.46 -0.75 4.56 4.64 3m3iD1 TYR 52 HB2 0.01 0.07 -0.03 -0.04 3.06 3.06 3m3iD1 TYR 52 HB3 0.03 0.14 -0.11 -0.04 2.98 2.99 3m3iD1 TYR 52 HD2 0.02 0.03 -0.33 -0.04 7.15 6.82 3m3iD1 TYR 52 HE2 0.01 0.00 -0.11 -0.04 6.85 6.71 3m3iD1 THR 53 H 0.12 0.60 0.34 -0.55 8.28 8.78 3m3iD1 THR 53 HA -0.14 0.24 0.97 -0.75 4.39 4.71 3m3iD1 THR 53 HB -0.04 0.13 0.18 -0.04 4.32 4.54 3m3iD1 THR 53 HG23 -0.05 0.02 0.04 -0.04 1.22 1.20 3m3iD1 THR 54 H -0.01 0.60 0.42 -0.55 8.28 8.74 3m3iD1 THR 54 HA -0.04 0.34 1.31 -0.75 4.39 5.25 3m3iD1 THR 54 HB -0.07 0.12 0.17 -0.04 4.32 4.50 3m3iD1 THR 54 HG23 0.16 -0.02 -0.15 -0.04 1.22 1.17 3m3iD1 ILE 55 H -0.13 0.70 0.46 -0.55 8.25 8.73 3m3iD1 ILE 55 HA -0.09 0.10 0.99 -0.75 4.18 4.42 3m3iD1 ILE 55 HB 0.14 0.15 0.17 -0.04 1.89 2.31 3m3iD1 ILE 55 HG12 -0.19 -0.05 -0.04 -0.04 1.49 1.17 3m3iD1 ILE 55 HG13 -0.04 -0.08 -0.39 -0.04 1.21 0.66 3m3iD1 ILE 55 HG23 -0.05 -0.03 -0.21 -0.04 0.93 0.61 3m3iD1 ILE 55 HD13 -0.11 0.02 -0.13 -0.04 0.88 0.62 3m3iD1 TYR 56 H 0.08 0.68 0.42 -0.55 8.29 8.91 3m3iD1 TYR 56 HA 0.05 0.25 0.94 -0.75 4.56 5.05 3m3iD1 TYR 56 HB2 0.03 0.00 0.16 -0.04 3.06 3.21 3m3iD1 TYR 56 HB3 0.03 -0.00 -0.03 -0.04 2.98 2.94 3m3iD1 TYR 56 HD2 0.04 0.12 0.04 -0.04 7.15 7.31 3m3iD1 TYR 56 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 3m3iD1 PHE 57 H 0.26 0.60 0.20 -0.55 8.34 8.85 3m3iD1 PHE 57 HA 0.16 0.36 1.03 -0.75 4.62 5.42 3m3iD1 PHE 57 HB2 -0.06 -0.04 -0.18 -0.04 3.15 2.84 3m3iD1 PHE 57 HB3 0.00 -0.09 -0.06 -0.04 3.06 2.87 3m3iD1 PHE 57 HD2 0.22 -0.03 -0.15 -0.04 7.28 7.28 3m3iD1 PHE 57 HE2 0.16 0.07 -0.15 -0.04 7.38 7.42 3m3iD1 PHE 57 HZ 0.14 -0.01 -0.18 -0.04 7.32 7.22 3m3iD1 LEU 58 H -0.33 0.71 0.25 -0.55 8.37 8.45 3m3iD1 LEU 58 HA -0.10 0.34 1.11 -0.75 4.35 4.95 3m3iD1 LEU 58 HB2 -0.09 -0.03 -0.11 -0.04 1.64 1.38 3m3iD1 LEU 58 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.55 3m3iD1 LEU 58 HG 0.06 0.13 -0.06 -0.04 1.64 1.74 3m3iD1 LEU 58 HD13 -0.20 -0.03 -0.14 -0.04 0.93 0.52 3m3iD1 LEU 58 HD23 -0.08 -0.02 -0.28 -0.04 0.89 0.46 3m3iD1 CYS 59 H -0.02 0.57 0.32 -0.55 8.50 8.82 3m3iD1 CYS 59 HA -0.06 0.20 0.95 -0.75 4.58 4.92 3m3iD1 CYS 59 HB2 0.27 -0.01 -0.10 -0.04 2.97 3.09 3m3iD1 CYS 59 HB3 0.16 -0.05 -0.04 -0.04 2.97 3.00 3m3iD1 THR 60 H 0.12 0.44 0.17 -0.55 8.28 8.45 3m3iD1 THR 60 HA 0.12 0.19 0.74 -0.75 4.39 4.69 3m3iD1 THR 60 HB 0.12 0.13 0.20 -0.04 4.32 4.72 3m3iD1 THR 60 HG23 0.11 0.01 -0.17 -0.04 1.22 1.12 3m3iD1 PRO 61 HA 0.05 0.16 0.60 -0.51 4.44 4.74 3m3iD1 PRO 61 HB2 0.05 -0.00 0.01 -0.04 2.28 2.30 3m3iD1 PRO 61 HB3 0.05 0.02 0.00 -0.04 2.02 2.05 3m3iD1 PRO 61 HG2 0.06 0.07 0.05 -0.04 2.03 2.16 3m3iD1 PRO 61 HG3 0.06 0.17 -0.28 -0.04 2.03 1.94 3m3iD1 PRO 61 HD2 0.09 0.10 0.20 -0.04 3.68 4.03 3m3iD1 PRO 61 HD3 0.09 0.13 -0.03 -0.04 3.65 3.80 3m3iD1 GLU 62 H 0.09 0.09 -0.11 -0.55 8.60 8.12 3m3iD1 GLU 62 HA 0.07 0.17 0.64 -0.75 4.29 4.41 3m3iD1 GLU 62 HB2 0.10 -0.04 0.05 -0.04 2.09 2.16 3m3iD1 GLU 62 HB3 0.09 0.03 0.10 -0.04 1.99 2.17 3m3iD1 GLU 62 HG2 0.06 0.04 0.03 -0.04 2.34 2.43 3m3iD1 GLU 62 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 3m3iD1 SER 63 H 0.10 0.10 -0.60 -0.55 8.46 7.50 3m3iD1 SER 63 HA 0.09 0.26 0.80 -0.75 4.49 4.89 3m3iD1 SER 63 HB2 0.13 0.05 -0.19 -0.04 3.95 3.90 3m3iD1 SER 63 HB3 0.20 -0.12 0.14 -0.04 3.93 4.11 3m3iD1 PRO 64 HA 0.05 0.04 0.73 -0.51 4.44 4.75 3m3iD1 PRO 64 HB2 -0.27 0.12 -0.09 -0.04 2.28 2.00 3m3iD1 PRO 64 HB3 -0.08 -0.07 0.17 -0.04 2.02 2.00 3m3iD1 PRO 64 HG2 -0.47 0.03 -0.01 -0.04 2.03 1.54 3m3iD1 PRO 64 HG3 -0.14 0.07 0.03 -0.04 2.03 1.95 3m3iD1 PRO 64 HD2 0.02 0.13 -0.01 -0.04 3.68 3.78 3m3iD1 PRO 64 HD3 0.01 0.21 -0.16 -0.04 3.65 3.67 3m3iD1 SER 65 H 0.12 0.37 0.26 -0.55 8.46 8.67 3m3iD1 SER 65 HA 0.08 0.15 0.51 -0.75 4.49 4.48 3m3iD1 SER 65 HB2 0.35 0.02 -0.10 -0.04 3.95 4.17 3m3iD1 SER 65 HB3 0.17 -0.14 0.14 -0.04 3.93 4.06 3m3iD1 HIS 66 H 0.03 0.71 0.26 -0.55 8.41 8.86 3m3iD1 HIS 66 HA -0.15 0.19 0.50 -0.75 4.63 4.42 3m3iD1 HIS 66 HB2 -0.48 0.05 0.24 -0.04 3.26 3.04 3m3iD1 HIS 66 HB3 -0.37 -0.17 0.26 -0.04 3.20 2.88 3m3iD1 HIS 66 HD2 -0.31 -0.04 -0.48 -0.04 6.97 6.10 3m3iD1 HIS 66 HE1 -0.09 -0.06 0.04 -0.04 7.75 7.61 3m3iD1 LEU 67 H 0.05 0.36 0.20 -0.55 8.37 8.43 3m3iD1 LEU 67 HA 0.08 0.19 0.18 -0.75 4.35 4.04 3m3iD1 LEU 67 HB2 0.09 -0.11 0.03 -0.04 1.64 1.61 3m3iD1 LEU 67 HB3 0.05 -0.01 -0.09 -0.04 1.64 1.54 3m3iD1 LEU 67 HG -0.04 0.03 -0.40 -0.04 1.64 1.18 3m3iD1 LEU 67 HD13 -0.09 -0.02 -0.20 -0.04 0.93 0.58 3m3iD1 LEU 67 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.50 3m3iD1 HIS 68 H -0.05 0.39 0.45 -0.55 8.41 8.65 3m3iD1 HIS 68 HA -0.01 0.08 0.72 -0.75 4.63 4.66 3m3iD1 HIS 68 HB2 -0.48 0.01 0.23 -0.04 3.26 2.98 3m3iD1 HIS 68 HB3 -0.14 0.04 -0.04 -0.04 3.20 3.01 3m3iD1 HIS 68 HD2 0.21 -0.06 -0.11 -0.04 6.97 6.97 3m3iD1 HIS 68 HE1 -0.35 -0.12 -0.21 -0.04 7.75 7.02 3m3iD1 ARG 69 H -0.17 0.41 0.37 -0.55 8.46 8.51 3m3iD1 ARG 69 HA 0.11 0.21 0.88 -0.75 4.34 4.78 3m3iD1 ARG 69 HB2 0.33 0.03 -0.28 -0.04 1.90 1.94 3m3iD1 ARG 69 HB3 0.15 -0.08 -0.01 -0.04 1.80 1.82 3m3iD1 ARG 69 HG2 0.17 0.14 -0.00 -0.04 1.67 1.93 3m3iD1 ARG 69 HG3 0.24 0.13 -0.26 -0.04 1.67 1.73 3m3iD1 ARG 69 HD2 0.21 -0.08 -0.10 -0.04 3.22 3.20 3m3iD1 ARG 69 HD3 0.16 -0.02 -0.07 -0.04 3.22 3.25 3m3iD1 LEU 70 H 0.26 0.16 0.23 -0.55 8.37 8.47 3m3iD1 LEU 70 HA 0.12 0.45 0.99 -0.75 4.35 5.15 3m3iD1 LEU 70 HB2 0.23 0.10 0.13 -0.04 1.64 2.06 3m3iD1 LEU 70 HB3 0.17 -0.13 0.25 -0.04 1.64 1.89 3m3iD1 LEU 70 HG 0.40 -0.03 -0.23 -0.04 1.64 1.74 3m3iD1 LEU 70 HD13 0.41 -0.00 -0.08 -0.04 0.93 1.23 3m3iD1 LEU 70 HD23 0.47 0.06 -0.05 -0.04 0.89 1.33 3m3iD1 CYS 71 H 0.07 0.13 0.23 -0.55 8.50 8.38 3m3iD1 CYS 71 HA 0.07 0.22 0.83 -0.75 4.58 4.94 3m3iD1 CYS 71 HB2 0.04 0.00 0.14 -0.04 2.97 3.11 3m3iD1 CYS 71 HB3 0.04 0.08 -0.01 -0.04 2.97 3.04 3m3iD1 SER 72 H 0.08 0.09 0.15 -0.55 8.46 8.24 3m3iD1 SER 72 HA 0.04 0.17 0.93 -0.75 4.49 4.87 3m3iD1 SER 72 HB2 0.07 0.00 -0.07 -0.04 3.95 3.92 3m3iD1 SER 72 HB3 0.05 0.13 -0.30 -0.04 3.93 3.78 3m3iD1 ASP 73 H 0.02 0.22 0.18 -0.55 8.40 8.27 3m3iD1 ASP 73 HA -0.01 0.19 0.57 -0.75 4.63 4.62 3m3iD1 ASP 73 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 3m3iD1 ASP 73 HB3 -0.03 0.02 -0.10 -0.04 2.70 2.55 3m3iD1 GLU 74 H 0.00 0.50 0.27 -0.55 8.60 8.83 3m3iD1 GLU 74 HA 0.01 0.26 0.96 -0.75 4.29 4.76 3m3iD1 GLU 74 HB2 0.16 0.01 -0.02 -0.04 2.09 2.19 3m3iD1 GLU 74 HB3 0.20 -0.02 0.08 -0.04 1.99 2.21 3m3iD1 GLU 74 HG2 -0.43 -0.00 -0.33 -0.04 2.34 1.53 3m3iD1 GLU 74 HG3 -0.15 -0.03 -0.27 -0.04 2.34 1.85 3m3iD1 THR 75 H -0.07 0.62 0.28 -0.55 8.28 8.56 3m3iD1 THR 75 HA 0.13 0.21 1.16 -0.75 4.39 5.14 3m3iD1 THR 75 HB -0.03 -0.03 0.12 -0.04 4.32 4.33 3m3iD1 THR 75 HG23 0.02 0.00 -0.26 -0.04 1.22 0.94 3m3iD1 TRP 76 H 0.46 0.91 0.44 -0.55 7.97 9.23 3m3iD1 TRP 76 HA 0.02 0.19 0.80 -0.75 4.62 4.88 3m3iD1 TRP 76 HB2 0.10 -0.02 0.13 -0.04 3.23 3.40 3m3iD1 TRP 76 HB3 0.06 -0.01 -0.01 -0.04 3.23 3.23 3m3iD1 TRP 76 HD1 0.01 0.10 -0.04 -0.04 7.22 7.25 3m3iD1 TRP 76 HE1 -0.04 0.01 -0.16 -0.04 10.20 9.97 3m3iD1 TRP 76 HE3 0.09 -0.01 -0.14 -0.04 7.59 7.49 3m3iD1 TRP 76 HZ2 0.29 0.02 -0.19 -0.04 7.44 7.52 3m3iD1 TRP 76 HZ3 0.01 -0.01 -0.19 -0.04 7.13 6.91 3m3iD1 TRP 76 HH2 -0.58 0.03 -0.18 -0.04 7.19 6.41 3m3iD1 MET 77 H 0.02 0.51 0.36 -0.55 8.47 8.82 3m3iD1 MET 77 HA 0.08 0.30 1.09 -0.75 4.52 5.23 3m3iD1 MET 77 HB2 -0.08 0.01 0.16 -0.04 2.15 2.19 3m3iD1 MET 77 HB3 -0.13 0.05 -0.01 -0.04 2.03 1.90 3m3iD1 MET 77 HG2 0.03 -0.04 -0.03 -0.04 2.63 2.55 3m3iD1 MET 77 HG3 0.04 0.06 0.09 -0.04 2.56 2.71 3m3iD1 MET 77 HE3 -0.04 0.01 -0.14 -0.04 2.10 1.89 3m3iD1 TYR 78 H 0.16 0.60 0.25 -0.55 8.29 8.75 3m3iD1 TYR 78 HA -0.04 0.04 0.43 -0.75 4.56 4.24 3m3iD1 TYR 78 HB2 0.02 0.01 -0.11 -0.04 3.06 2.93 3m3iD1 TYR 78 HB3 0.01 -0.01 0.04 -0.04 2.98 2.98 3m3iD1 TYR 78 HD2 0.03 0.07 -0.18 -0.04 7.15 7.03 3m3iD1 TYR 78 HE2 0.01 0.15 -0.27 -0.04 6.85 6.70 3m3iD1 HIS 79 H -0.66 0.34 0.37 -0.55 8.41 7.92 3m3iD1 HIS 79 HA -0.20 0.14 0.82 -0.75 4.63 4.64 3m3iD1 HIS 79 HB2 -0.35 0.05 -0.03 -0.04 3.26 2.90 3m3iD1 HIS 79 HB3 -0.31 -0.06 -0.04 -0.04 3.20 2.74 3m3iD1 HIS 79 HD2 0.01 0.03 -0.32 -0.04 6.97 6.64 3m3iD1 HIS 79 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.65 3m3iD1 ALA 80 H -0.56 0.42 0.35 -0.55 8.40 8.07 3m3iD1 ALA 80 HA -0.15 0.16 0.80 -0.75 4.34 4.39 3m3iD1 ALA 80 HB3 -0.04 0.00 -0.10 -0.04 1.41 1.23 3m3iD1 GLY 81 H 0.05 0.10 0.15 -0.55 8.43 8.19 3m3iD1 GLY 81 HA2 -0.41 0.00 0.32 -0.51 4.01 3.41 3m3iD1 GLY 81 HA3 -0.93 0.11 0.40 -0.51 4.01 3.08 3m3iD1 ASP 82 H -0.32 0.57 0.42 -0.55 8.40 8.52 3m3iD1 ASP 82 HA -0.02 -0.01 0.55 -0.75 4.63 4.40 3m3iD1 ASP 82 HB2 -0.04 0.04 0.02 -0.04 2.71 2.69 3m3iD1 ASP 82 HB3 -0.01 0.34 0.21 -0.04 2.70 3.19 3m3iD1 PRO 83 HA 0.09 0.27 0.73 -0.51 4.44 5.03 3m3iD1 PRO 83 HB2 -0.05 -0.01 -0.22 -0.04 2.28 1.96 3m3iD1 PRO 83 HB3 -0.11 -0.12 -0.10 -0.04 2.02 1.65 3m3iD1 PRO 83 HG2 -0.03 0.04 0.11 -0.04 2.03 2.10 3m3iD1 PRO 83 HG3 -0.06 -0.00 0.05 -0.04 2.03 1.98 3m3iD1 PRO 83 HD2 -0.02 0.11 0.30 -0.04 3.68 4.03 3m3iD1 PRO 83 HD3 -0.04 0.07 0.19 -0.04 3.65 3.82 3m3iD1 LEU 84 H 0.12 0.40 0.25 -0.55 8.37 8.59 3m3iD1 LEU 84 HA 0.07 0.17 0.72 -0.75 4.35 4.55 3m3iD1 LEU 84 HB2 0.20 0.00 -0.01 -0.04 1.64 1.79 3m3iD1 LEU 84 HB3 0.12 -0.06 0.12 -0.04 1.64 1.78 3m3iD1 LEU 84 HG -0.03 0.05 -0.39 -0.04 1.64 1.23 3m3iD1 LEU 84 HD13 0.23 0.03 -0.18 -0.04 0.93 0.96 3m3iD1 LEU 84 HD23 0.34 -0.01 -0.17 -0.04 0.89 1.00 3m3iD1 GLN 85 H -0.00 0.58 0.27 -0.55 8.47 8.76 3m3iD1 GLN 85 HA -0.17 0.12 0.72 -0.75 4.36 4.28 3m3iD1 GLN 85 HB2 -0.09 -0.04 -0.02 -0.04 2.15 1.96 3m3iD1 GLN 85 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 3m3iD1 GLN 85 HG2 -0.77 -0.04 -0.39 -0.04 2.40 1.16 3m3iD1 GLN 85 HG3 -0.36 0.03 -0.20 -0.04 2.39 1.83 3m3iD1 GLN 85 HE21 -0.01 -0.02 -0.12 -0.04 6.97 6.78 3m3iD1 GLN 85 HE22 -0.04 0.00 -0.12 -0.04 7.69 7.49 3m3iD1 LEU 86 H -0.29 1.11 0.45 -0.55 8.37 9.08 3m3iD1 LEU 86 HA -0.21 0.22 0.96 -0.75 4.35 4.57 3m3iD1 LEU 86 HB2 -0.42 -0.01 0.17 -0.04 1.64 1.34 3m3iD1 LEU 86 HB3 -0.34 -0.00 -0.12 -0.04 1.64 1.14 3m3iD1 LEU 86 HG -0.52 0.00 -0.13 -0.04 1.64 0.95 3m3iD1 LEU 86 HD13 -0.59 -0.02 -0.14 -0.04 0.93 0.14 3m3iD1 LEU 86 HD23 -1.16 0.01 -0.09 -0.04 0.89 -0.38 3m3iD1 HIS 87 H 0.14 0.56 0.20 -0.55 8.41 8.76 3m3iD1 HIS 87 HA 0.13 0.16 0.88 -0.75 4.63 5.05 3m3iD1 HIS 87 HB2 0.04 -0.03 0.08 -0.04 3.26 3.31 3m3iD1 HIS 87 HB3 0.17 -0.01 -0.05 -0.04 3.20 3.27 3m3iD1 HIS 87 HD2 -0.02 0.07 -0.21 -0.04 6.97 6.76 3m3iD1 HIS 87 HE1 0.04 -0.02 -0.14 -0.04 7.75 7.58 3m3iD1 VAL 88 H 0.20 0.66 0.28 -0.55 8.24 8.84 3m3iD1 VAL 88 HA 0.15 0.25 0.96 -0.75 4.13 4.74 3m3iD1 VAL 88 HB -0.01 -0.00 0.11 -0.04 2.12 2.17 3m3iD1 VAL 88 HG13 0.03 -0.02 -0.28 -0.04 0.97 0.67 3m3iD1 VAL 88 HG23 -0.05 -0.01 -0.35 -0.04 0.95 0.50 3m3iD1 ILE 89 H 0.09 0.85 0.32 -0.55 8.25 8.96 3m3iD1 ILE 89 HA 0.01 0.21 0.97 -0.75 4.18 4.62 3m3iD1 ILE 89 HB -0.04 -0.07 0.26 -0.04 1.89 1.99 3m3iD1 ILE 89 HG12 -0.33 -0.06 -0.14 -0.04 1.49 0.91 3m3iD1 ILE 89 HG13 -0.13 0.10 -0.03 -0.04 1.21 1.11 3m3iD1 ILE 89 HG23 -0.16 0.00 -0.13 -0.04 0.93 0.60 3m3iD1 ILE 89 HD13 -0.37 -0.01 -0.07 -0.04 0.88 0.39 3m3iD1 LEU 90 H 0.01 0.51 0.19 -0.55 8.37 8.54 3m3iD1 LEU 90 HA -0.01 0.03 0.46 -0.75 4.35 4.07 3m3iD1 LEU 90 HB2 -0.04 -0.06 -0.06 -0.04 1.64 1.44 3m3iD1 LEU 90 HB3 -0.06 0.22 0.10 -0.04 1.64 1.86 3m3iD1 LEU 90 HG 0.01 0.08 -0.06 -0.04 1.64 1.62 3m3iD1 LEU 90 HD13 -0.01 -0.07 0.00 -0.04 0.93 0.82 3m3iD1 LEU 90 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 3m3iD1 LYS 91 H -0.15 0.12 0.08 -0.55 8.42 7.92 3m3iD1 LYS 91 HA -1.12 0.05 0.60 -0.75 4.32 3.09 3m3iD1 LYS 91 HB2 -0.20 0.09 0.00 -0.04 1.87 1.73 3m3iD1 LYS 91 HB3 -0.17 -0.08 0.09 -0.04 1.79 1.59 3m3iD1 LYS 91 HG2 -0.22 -0.00 -0.07 -0.04 1.46 1.12 3m3iD1 LYS 91 HG3 -0.57 -0.00 0.07 -0.04 1.46 0.92 3m3iD1 LYS 91 HD2 0.01 0.05 0.05 -0.04 1.69 1.76 3m3iD1 LYS 91 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 3m3iD1 LYS 91 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 3m3iD1 LYS 91 HE3 0.11 0.01 0.01 -0.04 2.99 3.08 3m3iD1 ASP 92 H -0.13 0.10 0.03 -0.55 8.40 7.85 3m3iD1 ASP 92 HA -0.10 0.22 0.31 -0.75 4.63 4.31 3m3iD1 ASP 92 HB2 -0.05 -0.03 -0.78 -0.04 2.71 1.80 3m3iD1 ASP 92 HB3 -0.05 0.08 -0.02 -0.04 2.70 2.67 3m3iD1 PRO 93 HA -0.03 0.02 0.62 -0.51 4.44 4.54 3m3iD1 PRO 93 HB2 -0.02 0.04 0.20 -0.04 2.28 2.46 3m3iD1 PRO 93 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 3m3iD1 PRO 93 HG2 -0.02 0.08 0.06 -0.04 2.03 2.11 3m3iD1 PRO 93 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 3m3iD1 PRO 93 HD2 -0.03 0.17 0.09 -0.04 3.68 3.87 3m3iD1 PRO 93 HD3 -0.03 0.13 -0.03 -0.04 3.65 3.68 3m3iD1 GLN 94 H -0.04 0.33 0.19 -0.55 8.47 8.40 3m3iD1 GLN 94 HA -0.04 0.15 0.73 -0.75 4.36 4.46 3m3iD1 GLN 94 HB2 -0.05 0.05 0.08 -0.04 2.15 2.19 3m3iD1 GLN 94 HB3 -0.04 0.01 0.17 -0.04 2.02 2.11 3m3iD1 GLN 94 HG2 -0.04 0.06 -0.03 -0.04 2.40 2.35 3m3iD1 GLN 94 HG3 -0.06 -0.11 -0.41 -0.04 2.39 1.77 3m3iD1 GLN 94 HE21 -0.05 0.09 0.01 -0.04 6.97 6.98 3m3iD1 GLN 94 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 3m3iD1 ASP 95 H -0.03 0.10 -0.04 -0.55 8.40 7.89 3m3iD1 ASP 95 HA -0.07 0.17 0.75 -0.75 4.63 4.72 3m3iD1 ASP 95 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 3m3iD1 ASP 95 HB3 -0.03 0.07 0.02 -0.04 2.70 2.72 3m3iD1 GLU 96 H -0.03 0.07 -0.21 -0.55 8.60 7.88 3m3iD1 GLU 96 HA -0.03 0.12 0.30 -0.75 4.29 3.93 3m3iD1 GLU 96 HB2 -0.02 0.03 0.02 -0.04 2.09 2.08 3m3iD1 GLU 96 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 3m3iD1 GLU 96 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 3m3iD1 GLU 96 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 3m3iD1 ASP 97 H -0.03 0.02 -0.25 -0.55 8.40 7.59 3m3iD1 ASP 97 HA -0.02 0.08 0.39 -0.75 4.63 4.33 3m3iD1 ASP 97 HB2 -0.03 0.02 0.06 -0.04 2.71 2.72 3m3iD1 ASP 97 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 3m3iD1 ARG 98 H -0.05 0.13 -0.55 -0.55 8.46 7.44 3m3iD1 ARG 98 HA -0.04 0.13 0.35 -0.75 4.34 4.02 3m3iD1 ARG 98 HB2 -0.07 -0.03 0.03 -0.04 1.90 1.78 3m3iD1 ARG 98 HB3 -0.07 -0.03 -0.01 -0.04 1.80 1.65 3m3iD1 ARG 98 HG2 -0.13 -0.03 0.08 -0.04 1.67 1.55 3m3iD1 ARG 98 HG3 -0.08 0.22 0.05 -0.04 1.67 1.83 3m3iD1 ARG 98 HD2 -0.08 -0.01 0.04 -0.04 3.22 3.13 3m3iD1 ARG 98 HD3 -0.14 -0.09 0.05 -0.04 3.22 2.99 3m3iD1 ARG 117 HA 0.00 -0.04 0.23 -0.75 4.34 3.78 3m3iD1 PRO 118 HA 0.03 0.06 0.48 -0.51 4.44 4.50 3m3iD1 PRO 118 HB2 0.03 0.03 -0.00 -0.04 2.28 2.30 3m3iD1 PRO 118 HB3 0.04 0.01 0.13 -0.04 2.02 2.15 3m3iD1 PRO 118 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 3m3iD1 PRO 118 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 3m3iD1 PRO 118 HD2 0.00 0.03 0.19 -0.04 3.68 3.86 3m3iD1 PRO 118 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 3m3iD1 LYS 119 H 0.07 0.13 0.24 -0.55 8.42 8.30 3m3iD1 LYS 119 HA -0.11 0.35 0.97 -0.75 4.32 4.77 3m3iD1 LYS 119 HB2 0.14 -0.05 0.07 -0.04 1.87 1.99 3m3iD1 LYS 119 HB3 -0.35 -0.02 0.17 -0.04 1.79 1.56 3m3iD1 LYS 119 HG2 0.02 0.06 -0.02 -0.04 1.46 1.47 3m3iD1 LYS 119 HG3 0.01 -0.06 0.01 -0.04 1.46 1.37 3m3iD1 LYS 119 HD2 -0.17 -0.07 -0.10 -0.04 1.69 1.32 3m3iD1 LYS 119 HD3 -0.08 0.16 -0.24 -0.04 1.68 1.47 3m3iD1 LYS 119 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 3m3iD1 LYS 119 HE3 -0.05 -0.11 -0.07 -0.04 2.99 2.72 3m3iD1 TYR 120 H -0.45 0.51 0.34 -0.55 8.29 8.14 3m3iD1 TYR 120 HA -0.14 0.34 0.29 -0.75 4.56 4.30 3m3iD1 TYR 120 HB2 -0.55 0.10 -0.26 -0.04 3.06 2.31 3m3iD1 TYR 120 HB3 -0.74 -0.06 0.11 -0.04 2.98 2.24 3m3iD1 TYR 120 HD2 -0.13 -0.00 -0.17 -0.04 7.15 6.81 3m3iD1 TYR 120 HE2 0.01 -0.00 0.03 -0.04 6.85 6.84 3m3iD1 GLN 121 H 0.01 0.09 -0.45 -0.55 8.47 7.58 3m3iD1 GLN 121 HA 0.14 0.10 0.41 -0.75 4.36 4.25 3m3iD1 GLN 121 HB2 0.03 -0.02 -0.05 -0.04 2.15 2.06 3m3iD1 GLN 121 HB3 0.05 -0.05 -0.07 -0.04 2.02 1.91 3m3iD1 GLN 121 HG2 0.04 0.01 -0.08 -0.04 2.40 2.33 3m3iD1 GLN 121 HG3 0.03 0.08 -0.30 -0.04 2.39 2.15 3m3iD1 GLN 121 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3m3iD1 GLN 121 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 3m3iD1 VAL 122 H 0.03 0.12 -0.17 -0.55 8.24 7.67 3m3iD1 VAL 122 HA 0.10 0.19 0.65 -0.75 4.13 4.32 3m3iD1 VAL 122 HB 0.00 -0.06 -0.04 -0.04 2.12 1.98 3m3iD1 VAL 122 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.71 3m3iD1 VAL 122 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 3m3iD1 TYR 123 H 0.14 0.20 0.18 -0.55 8.29 8.26 3m3iD1 TYR 123 HA -0.12 0.28 0.96 -0.75 4.56 4.93 3m3iD1 TYR 123 HB2 -0.37 0.04 -0.05 -0.04 3.06 2.64 3m3iD1 TYR 123 HB3 -0.03 -0.02 0.14 -0.04 2.98 3.03 3m3iD1 TYR 123 HD2 -0.04 0.07 -0.15 -0.04 7.15 7.00 3m3iD1 TYR 123 HE2 0.04 -0.08 -0.09 -0.04 6.85 6.68 3m3iD1 ARG 124 H 0.00 0.88 0.35 -0.55 8.46 9.14 3m3iD1 ARG 124 HA -0.30 0.14 0.98 -0.75 4.34 4.40 3m3iD1 ARG 124 HB2 -0.08 0.00 0.09 -0.04 1.90 1.87 3m3iD1 ARG 124 HB3 -0.16 0.04 -0.04 -0.04 1.80 1.60 3m3iD1 ARG 124 HG2 -0.08 0.02 -0.32 -0.04 1.67 1.25 3m3iD1 ARG 124 HG3 -0.03 -0.03 -0.10 -0.04 1.67 1.47 3m3iD1 ARG 124 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3m3iD1 ARG 124 HD3 -0.08 0.05 -0.01 -0.04 3.22 3.14 3m3iD1 ARG 125 H -0.40 0.20 0.16 -0.55 8.46 7.87 3m3iD1 ARG 125 HA -0.37 0.37 0.89 -0.75 4.34 4.48 3m3iD1 ARG 125 HB2 -0.42 -0.01 0.01 -0.04 1.90 1.44 3m3iD1 ARG 125 HB3 -0.31 -0.02 0.13 -0.04 1.80 1.55 3m3iD1 ARG 125 HG2 -0.25 -0.02 -0.34 -0.04 1.67 1.01 3m3iD1 ARG 125 HG3 -0.38 0.02 -0.14 -0.04 1.67 1.13 3m3iD1 ARG 125 HD2 -0.13 -0.00 -0.09 -0.04 3.22 2.96 3m3iD1 ARG 125 HD3 -0.16 -0.00 -0.06 -0.04 3.22 2.96 3m3iD1 VAL 126 H -0.36 0.68 0.25 -0.55 8.24 8.26 3m3iD1 VAL 126 HA -0.29 0.17 0.88 -0.75 4.13 4.13 3m3iD1 VAL 126 HB -0.67 -0.04 -0.04 -0.04 2.12 1.32 3m3iD1 VAL 126 HG13 -0.63 0.03 -0.03 -0.04 0.97 0.30 3m3iD1 VAL 126 HG23 -0.69 0.04 -0.26 -0.04 0.95 0.01 3m3iD1 LEU 127 H -0.19 0.24 0.09 -0.55 8.37 7.96 3m3iD1 LEU 127 HA -0.15 0.25 0.84 -0.75 4.35 4.54 3m3iD1 LEU 127 HB2 -0.12 0.02 0.00 -0.04 1.64 1.50 3m3iD1 LEU 127 HB3 -0.10 -0.04 -0.18 -0.04 1.64 1.28 3m3iD1 LEU 127 HG -0.13 -0.01 -0.17 -0.04 1.64 1.29 3m3iD1 LEU 127 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.71 3m3iD1 LEU 127 HD23 -0.10 0.01 -0.19 -0.04 0.89 0.57 3m3iD1 VAL 128 H -0.07 0.68 0.18 -0.55 8.24 8.48 3m3iD1 VAL 128 HA -0.02 0.37 0.90 -0.75 4.13 4.63 3m3iD1 VAL 128 HB 0.08 -0.01 0.17 -0.04 2.12 2.32 3m3iD1 VAL 128 HG13 0.24 0.00 -0.21 -0.04 0.97 0.95 3m3iD1 VAL 128 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 3m3iD1 GLY 129 H -0.11 0.50 -0.06 -0.55 8.43 8.21 3m3iD1 GLY 129 HA2 -1.09 0.15 0.48 -0.51 4.01 3.04 3m3iD1 GLY 129 HA3 -0.39 -0.02 0.11 -0.51 4.01 3.20 3m3iD1 ALA 130 H -0.70 0.19 0.04 -0.55 8.40 7.38 3m3iD1 ALA 130 HA -0.16 0.19 0.51 -0.75 4.34 4.12 3m3iD1 ALA 130 HB3 -0.10 0.04 0.02 -0.04 1.41 1.33 3m3iD1 ARG 131 H -0.19 0.08 -0.19 -0.55 8.46 7.61 3m3iD1 ARG 131 HA -0.06 0.18 0.65 -0.75 4.34 4.35 3m3iD1 ARG 131 HB2 -0.09 0.02 0.12 -0.04 1.90 1.90 3m3iD1 ARG 131 HB3 -0.06 -0.02 0.14 -0.04 1.80 1.82 3m3iD1 ARG 131 HG2 -0.05 0.06 0.00 -0.04 1.67 1.64 3m3iD1 ARG 131 HG3 -0.10 -0.07 -0.02 -0.04 1.67 1.44 3m3iD1 ARG 131 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.11 3m3iD1 ARG 131 HD3 -0.05 0.02 0.03 -0.04 3.22 3.17 3m3iD1 VAL 132 H -0.05 0.51 -0.23 -0.55 8.24 7.91 3m3iD1 VAL 132 HA -0.05 0.32 0.23 -0.75 4.13 3.88 3m3iD1 VAL 132 HB -0.02 0.03 0.06 -0.04 2.12 2.15 3m3iD1 VAL 132 HG13 -0.03 0.05 0.03 -0.04 0.97 0.98 3m3iD1 VAL 132 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 3m3iD1 GLU 133 H -0.03 0.04 -0.42 -0.55 8.60 7.65 3m3iD1 GLU 133 HA -0.02 0.12 0.49 -0.75 4.29 4.12 3m3iD1 GLU 133 HB2 -0.02 0.04 0.09 -0.04 2.09 2.15 3m3iD1 GLU 133 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 3m3iD1 GLU 133 HG2 -0.03 0.06 -0.20 -0.04 2.34 2.14 3m3iD1 GLU 133 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.25 3m3iD1 ARG 134 H -0.04 0.55 -0.18 -0.55 8.46 8.23 3m3iD1 ARG 134 HA -0.04 0.18 0.77 -0.75 4.34 4.50 3m3iD1 ARG 134 HB2 -0.05 0.04 0.09 -0.04 1.90 1.93 3m3iD1 ARG 134 HB3 -0.05 -0.01 0.17 -0.04 1.80 1.87 3m3iD1 ARG 134 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.62 3m3iD1 ARG 134 HG3 -0.04 -0.07 -0.04 -0.04 1.67 1.48 3m3iD1 ARG 134 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 3m3iD1 ARG 134 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.15 3m3iD1 GLY 135 H -0.04 0.38 -0.37 -0.55 8.43 7.85 3m3iD1 GLY 135 HA2 -0.05 0.05 0.26 -0.51 4.01 3.76 3m3iD1 GLY 135 HA3 -0.06 0.10 0.56 -0.51 4.01 4.11 3m3iD1 GLU 136 H -0.07 0.10 -0.35 -0.55 8.60 7.73 3m3iD1 GLU 136 HA -0.09 0.17 0.30 -0.75 4.29 3.91 3m3iD1 GLU 136 HB2 -0.11 -0.14 -0.54 -0.04 2.09 1.26 3m3iD1 GLU 136 HB3 -0.14 -0.05 -0.34 -0.04 1.99 1.41 3m3iD1 GLU 136 HG2 -0.10 0.03 -0.22 -0.04 2.34 2.01 3m3iD1 GLU 136 HG3 -0.09 0.08 -0.23 -0.04 2.34 2.06 3m3iD1 LEU 137 H -0.07 0.52 0.31 -0.55 8.37 8.57 3m3iD1 LEU 137 HA -0.01 0.12 0.93 -0.75 4.35 4.63 3m3iD1 LEU 137 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 3m3iD1 LEU 137 HB3 0.06 0.09 0.03 -0.04 1.64 1.78 3m3iD1 LEU 137 HG -0.05 0.08 -0.01 -0.04 1.64 1.61 3m3iD1 LEU 137 HD13 0.09 -0.00 0.02 -0.04 0.93 1.00 3m3iD1 LEU 137 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 3m3iD1 LEU 138 H 0.01 0.15 0.18 -0.55 8.37 8.16 3m3iD1 LEU 138 HA 0.04 0.05 0.47 -0.75 4.35 4.16 3m3iD1 LEU 138 HB2 0.04 -0.02 0.15 -0.04 1.64 1.77 3m3iD1 LEU 138 HB3 0.08 0.03 0.02 -0.04 1.64 1.72 3m3iD1 LEU 138 HG -0.00 -0.00 0.08 -0.04 1.64 1.68 3m3iD1 LEU 138 HD13 0.04 0.00 0.03 -0.04 0.93 0.97 3m3iD1 LEU 138 HD23 0.05 0.02 -0.10 -0.04 0.89 0.81 3m3iD1 GLN 139 H 0.07 0.12 -0.06 -0.55 8.47 8.05 3m3iD1 GLN 139 HA 0.12 0.40 0.99 -0.75 4.36 5.12 3m3iD1 GLN 139 HB2 0.05 -0.00 -0.08 -0.04 2.15 2.09 3m3iD1 GLN 139 HB3 0.05 -0.06 0.06 -0.04 2.02 2.03 3m3iD1 GLN 139 HG2 0.05 -0.01 -0.31 -0.04 2.40 2.09 3m3iD1 GLN 139 HG3 0.05 0.08 -0.03 -0.04 2.39 2.45 3m3iD1 GLN 139 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 3m3iD1 GLN 139 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 3m3iD1 TYR 140 H 0.23 0.60 0.30 -0.55 8.29 8.87 3m3iD1 TYR 140 HA 0.02 0.12 0.60 -0.75 4.56 4.54 3m3iD1 TYR 140 HB2 -0.01 0.08 -0.17 -0.04 3.06 2.92 3m3iD1 TYR 140 HB3 0.01 -0.03 -0.07 -0.04 2.98 2.85 3m3iD1 TYR 140 HD2 -0.08 -0.01 -0.18 -0.04 7.15 6.84 3m3iD1 TYR 140 HE2 -0.11 -0.03 -0.13 -0.04 6.85 6.54 3m3iD1 THR 141 H -0.87 0.24 0.13 -0.55 8.28 7.22 3m3iD1 THR 141 HA -0.02 0.23 1.03 -0.75 4.39 4.88 3m3iD1 THR 141 HB -0.27 -0.00 0.10 -0.04 4.32 4.11 3m3iD1 THR 141 HG23 -0.10 -0.00 -0.33 -0.04 1.22 0.74 3m3iD1 VAL 142 H 0.04 0.73 0.31 -0.55 8.24 8.77 3m3iD1 VAL 142 HA -0.11 0.11 0.61 -0.75 4.13 3.98 3m3iD1 VAL 142 HB -0.28 -0.03 0.19 -0.04 2.12 1.96 3m3iD1 VAL 142 HG13 -1.12 0.02 -0.20 -0.04 0.97 -0.38 3m3iD1 VAL 142 HG23 -0.20 -0.00 -0.10 -0.04 0.95 0.61 3m3iD1 PRO 143 HA -0.07 -0.03 0.27 -0.51 4.44 4.11 3m3iD1 PRO 143 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.15 3m3iD1 PRO 143 HB3 -0.06 0.08 0.06 -0.04 2.02 2.07 3m3iD1 PRO 143 HG2 -0.06 -0.12 -0.12 -0.04 2.03 1.69 3m3iD1 PRO 143 HG3 -0.11 0.11 0.01 -0.04 2.03 2.00 3m3iD1 PRO 143 HD2 -0.07 0.03 0.12 -0.04 3.68 3.72 3m3iD1 PRO 143 HD3 -0.14 0.31 0.33 -0.04 3.65 4.11 3m3iD1 GLY 144 H -0.01 0.03 -0.04 -0.55 8.43 7.86 3m3iD1 GLY 144 HA2 0.06 0.09 0.12 -0.51 4.01 3.77 3m3iD1 GLY 144 HA3 0.04 0.04 -0.25 -0.51 4.01 3.33 3m3iD1 GLY 145 H 0.12 0.20 0.11 -0.55 8.43 8.32 3m3iD1 GLY 145 HA2 0.14 0.08 0.39 -0.51 4.01 4.11 3m3iD1 GLY 145 HA3 0.07 0.08 0.70 -0.51 4.01 4.35 3m3iD1 ALA 146 H 0.08 0.37 -0.15 -0.55 8.40 8.16 3m3iD1 ALA 146 HA 0.18 0.13 0.62 -0.75 4.34 4.52 3m3iD1 ALA 146 HB3 0.02 -0.03 -0.07 -0.04 1.41 1.29 3m3iD1 ILE 147 H 0.22 0.46 0.31 -0.55 8.25 8.70 3m3iD1 ILE 147 HA 0.14 0.35 0.92 -0.75 4.18 4.84 3m3iD1 ILE 147 HB -0.14 -0.07 0.21 -0.04 1.89 1.85 3m3iD1 ILE 147 HG12 -0.27 0.00 -0.07 -0.04 1.49 1.11 3m3iD1 ILE 147 HG13 -0.11 0.07 -0.03 -0.04 1.21 1.10 3m3iD1 ILE 147 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.56 3m3iD1 ILE 147 HD13 -0.87 -0.02 -0.03 -0.04 0.88 -0.08 3m3iD1 PHE 148 H -0.16 0.64 0.37 -0.55 8.34 8.63 3m3iD1 PHE 148 HA -0.00 0.29 1.02 -0.75 4.62 5.17 3m3iD1 PHE 148 HB2 -0.05 0.03 0.05 -0.04 3.15 3.14 3m3iD1 PHE 148 HB3 -0.01 -0.10 -0.33 -0.04 3.06 2.58 3m3iD1 PHE 148 HD2 -0.06 0.11 -0.26 -0.04 7.28 7.03 3m3iD1 PHE 148 HE2 0.26 -0.08 -0.11 -0.04 7.38 7.40 3m3iD1 PHE 148 HZ 0.15 -0.06 -0.13 -0.04 7.32 7.25 3m3iD1 GLY 149 H 0.20 0.49 0.35 -0.55 8.43 8.92 3m3iD1 GLY 149 HA2 0.10 0.18 0.47 -0.51 4.01 4.26 3m3iD1 GLY 149 HA3 0.02 0.06 0.18 -0.51 4.01 3.77 3m3iD1 SER 150 H 0.04 0.62 0.29 -0.55 8.46 8.87 3m3iD1 SER 150 HA 0.11 0.24 0.92 -0.75 4.49 5.00 3m3iD1 SER 150 HB2 -0.07 0.02 -0.04 -0.04 3.95 3.82 3m3iD1 SER 150 HB3 -0.15 -0.02 -0.30 -0.04 3.93 3.42 3m3iD1 SER 151 H 0.16 0.59 0.29 -0.55 8.46 8.95 3m3iD1 SER 151 HA 0.08 0.17 0.79 -0.75 4.49 4.77 3m3iD1 SER 151 HB2 0.06 0.04 0.04 -0.04 3.95 4.05 3m3iD1 SER 151 HB3 0.01 0.08 -0.11 -0.04 3.93 3.86 3m3iD1 VAL 152 H 0.07 0.33 0.02 -0.55 8.24 8.11 3m3iD1 VAL 152 HA 0.05 0.18 0.80 -0.75 4.13 4.40 3m3iD1 VAL 152 HB 0.07 -0.06 -0.34 -0.04 2.12 1.75 3m3iD1 VAL 152 HG13 0.03 0.05 -0.14 -0.04 0.97 0.88 3m3iD1 VAL 152 HG23 0.10 0.04 -0.46 -0.04 0.95 0.59 3m3iD1 ALA 153 H 0.02 0.24 0.05 -0.55 8.40 8.16 3m3iD1 ALA 153 HA 0.03 0.04 0.31 -0.75 4.34 3.97 3m3iD1 ALA 153 HB3 0.01 0.01 -0.12 -0.04 1.41 1.28 3m3iD1 ALA 154 H 0.03 0.10 0.20 -0.55 8.40 8.18 3m3iD1 ALA 154 HA 0.03 0.10 0.59 -0.75 4.34 4.31 3m3iD1 ALA 154 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 3m3iD1 ASP 155 H 0.02 0.04 0.01 -0.55 8.40 7.92 3m3iD1 ASP 155 HA 0.01 0.41 0.81 -0.75 4.63 5.11 3m3iD1 GLY 156 H 0.01 0.17 0.11 -0.55 8.43 8.16 3m3iD1 GLY 156 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 3m3iD1 GLY 156 HA3 0.00 0.09 0.49 -0.51 4.01 4.08 3m3iD1 ALA 157 H -0.01 0.19 0.14 -0.55 8.40 8.17 3m3iD1 ALA 157 HA -0.01 0.14 0.36 -0.75 4.34 4.08 3m3iD1 ALA 157 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 3m3iD1 ASP 158 H -0.01 0.07 -0.31 -0.55 8.40 7.61 3m3iD1 ASP 158 HA -0.02 0.22 0.87 -0.75 4.63 4.95 3m3iD1 ASP 158 HB2 -0.01 0.00 0.01 -0.04 2.71 2.66 3m3iD1 ASP 158 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 3m3iD1 GLY 159 H -0.00 0.40 -0.52 -0.55 8.43 7.77 3m3iD1 GLY 159 HA2 0.00 0.08 0.73 -0.51 4.01 4.31 3m3iD1 GLY 159 HA3 0.01 0.11 -0.07 -0.51 4.01 3.54 3m3iD1 GLN 160 H -0.01 0.07 -0.09 -0.55 8.47 7.90 3m3iD1 GLN 160 HA 0.01 0.23 0.83 -0.75 4.36 4.68 3m3iD1 ALA 161 H -0.03 -0.02 0.06 -0.55 8.40 7.86 3m3iD1 ALA 161 HA 0.01 0.22 0.62 -0.75 4.34 4.43 3m3iD1 ALA 161 HB3 -0.22 0.01 0.09 -0.04 1.41 1.26 3m3iD1 GLY 162 H -0.00 0.03 -0.04 -0.55 8.43 7.88 3m3iD1 GLY 162 HA2 0.07 0.12 0.25 -0.51 4.01 3.94 3m3iD1 GLY 162 HA3 0.12 0.12 0.40 -0.51 4.01 4.14 3m3iD1 TYR 163 H -0.11 0.05 -0.12 -0.55 8.29 7.56 3m3iD1 TYR 163 HA 0.05 0.24 0.51 -0.75 4.56 4.61 3m3iD1 TYR 163 HB2 0.03 0.07 0.05 -0.04 3.06 3.18 3m3iD1 TYR 163 HB3 0.06 0.07 -0.10 -0.04 2.98 2.97 3m3iD1 TYR 163 HD2 0.04 0.09 -0.40 -0.04 7.15 6.84 3m3iD1 TYR 163 HE2 0.01 0.17 -0.25 -0.04 6.85 6.75 3m3iD1 SER 164 H 0.19 0.59 0.28 -0.55 8.46 8.97 3m3iD1 SER 164 HA -0.04 0.27 0.76 -0.75 4.49 4.72 3m3iD1 SER 164 HB2 0.07 0.05 -0.33 -0.04 3.95 3.71 3m3iD1 SER 164 HB3 0.14 -0.12 0.00 -0.04 3.93 3.92 3m3iD1 LEU 165 H -0.05 0.65 0.29 -0.55 8.37 8.72 3m3iD1 LEU 165 HA -0.01 0.32 1.14 -0.75 4.35 5.05 3m3iD1 LEU 165 HB2 -0.28 -0.05 -0.09 -0.04 1.64 1.18 3m3iD1 LEU 165 HB3 -0.41 -0.11 0.10 -0.04 1.64 1.17 3m3iD1 LEU 165 HG -0.27 0.07 -0.17 -0.04 1.64 1.22 3m3iD1 LEU 165 HD13 -0.21 0.05 -0.15 -0.04 0.93 0.58 3m3iD1 LEU 165 HD23 -1.66 -0.02 -0.11 -0.04 0.89 -0.95 3m3iD1 VAL 166 H 0.10 0.69 0.39 -0.55 8.24 8.87 3m3iD1 VAL 166 HA -0.24 0.19 0.93 -0.75 4.13 4.26 3m3iD1 VAL 166 HB 0.09 0.02 0.06 -0.04 2.12 2.25 3m3iD1 VAL 166 HG13 0.26 -0.03 -0.35 -0.04 0.97 0.80 3m3iD1 VAL 166 HG23 0.33 0.01 -0.26 -0.04 0.95 0.99 3m3iD1 SER 167 H -0.29 0.50 0.36 -0.55 8.46 8.47 3m3iD1 SER 167 HA 0.04 0.28 0.94 -0.75 4.49 5.00 3m3iD1 SER 167 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 3m3iD1 SER 167 HB3 -0.02 0.02 0.10 -0.04 3.93 3.98 3m3iD1 CYS 168 H -0.18 0.33 0.19 -0.55 8.50 8.29 3m3iD1 CYS 168 HA -0.44 0.44 0.91 -0.75 4.58 4.73 3m3iD1 CYS 168 HB2 -0.45 -0.07 -0.01 -0.04 2.97 2.40 3m3iD1 CYS 168 HB3 -0.75 0.01 -0.10 -0.04 2.97 2.10 3m3iD1 ILE 169 H -0.20 0.48 0.22 -0.55 8.25 8.20 3m3iD1 ILE 169 HA -0.04 0.28 1.01 -0.75 4.18 4.68 3m3iD1 ILE 169 HB -0.06 -0.01 0.14 -0.04 1.89 1.91 3m3iD1 ILE 169 HG12 -0.04 0.06 -0.05 -0.04 1.49 1.41 3m3iD1 ILE 169 HG13 -0.07 0.01 -0.25 -0.04 1.21 0.86 3m3iD1 ILE 169 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 3m3iD1 ILE 169 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.66 3m3iD1 VAL 170 H 0.02 0.45 0.25 -0.55 8.24 8.41 3m3iD1 VAL 170 HA 0.04 0.26 1.02 -0.75 4.13 4.69 3m3iD1 VAL 170 HB 0.14 -0.19 0.10 -0.04 2.12 2.13 3m3iD1 VAL 170 HG13 0.15 0.13 -0.24 -0.04 0.97 0.97 3m3iD1 VAL 170 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.90 3m3iD1 SER 171 H 0.05 0.63 0.16 -0.55 8.46 8.75 3m3iD1 SER 171 HA 0.10 -0.04 0.41 -0.75 4.49 4.21 3m3iD1 SER 171 HB2 0.11 -0.07 -0.16 -0.04 3.95 3.79 3m3iD1 SER 171 HB3 0.04 -0.04 0.04 -0.04 3.93 3.94 3m3iD1 PRO 172 HA 0.07 0.27 0.27 -0.51 4.44 4.54 3m3iD1 PRO 172 HB2 0.03 -0.06 -0.05 -0.04 2.28 2.16 3m3iD1 PRO 172 HB3 0.03 0.05 -0.07 -0.04 2.02 1.99 3m3iD1 PRO 172 HG2 0.02 -0.07 0.11 -0.04 2.03 2.05 3m3iD1 PRO 172 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 3m3iD1 PRO 172 HD2 0.03 -0.02 0.44 -0.04 3.68 4.08 3m3iD1 PRO 172 HD3 0.03 0.15 0.15 -0.04 3.65 3.94 3m3iD1 GLY 173 H 0.07 0.60 -0.03 -0.55 8.43 8.52 3m3iD1 GLY 173 HA2 0.11 0.09 0.04 -0.51 4.01 3.73 3m3iD1 GLY 173 HA3 0.11 -0.01 0.16 -0.51 4.01 3.75 3m3iD1 PHE 174 H 0.19 0.07 0.13 -0.55 8.34 8.17 3m3iD1 PHE 174 HA 0.01 0.11 0.58 -0.75 4.62 4.57 3m3iD1 PHE 174 HB2 -0.03 0.02 0.05 -0.04 3.15 3.15 3m3iD1 PHE 174 HB3 -0.06 -0.03 0.08 -0.04 3.06 3.02 3m3iD1 PHE 174 HD2 -0.09 -0.01 -0.21 -0.04 7.28 6.93 3m3iD1 PHE 174 HE2 -0.71 0.01 -0.14 -0.04 7.38 6.50 3m3iD1 PHE 174 HZ -1.12 0.03 -0.12 -0.04 7.32 6.07 3m3iD1 ASP 175 H -0.67 0.31 0.16 -0.55 8.40 7.65 3m3iD1 ASP 175 HA -0.14 0.14 0.61 -0.75 4.63 4.49 3m3iD1 ASP 175 HB2 -0.06 0.11 -0.20 -0.04 2.71 2.53 3m3iD1 ASP 175 HB3 -0.13 -0.05 0.02 -0.04 2.70 2.50 3m3iD1 TYR 176 H 0.03 0.21 0.11 -0.55 8.29 8.09 3m3iD1 TYR 176 HA -0.18 0.12 0.34 -0.75 4.56 4.08 3m3iD1 TYR 176 HB2 0.00 -0.02 0.13 -0.04 3.06 3.12 3m3iD1 TYR 176 HB3 0.01 0.08 0.02 -0.04 2.98 3.05 3m3iD1 TYR 176 HD2 0.01 0.02 0.04 -0.04 7.15 7.18 3m3iD1 TYR 176 HE2 -0.33 0.02 -0.02 -0.04 6.85 6.48 3m3iD1 ARG 177 H 0.02 0.02 -0.25 -0.55 8.46 7.69 3m3iD1 ARG 177 HA 0.05 0.13 0.50 -0.75 4.34 4.26 3m3iD1 ARG 177 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.81 3m3iD1 ARG 177 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 3m3iD1 ARG 177 HG2 0.02 0.05 0.04 -0.04 1.67 1.74 3m3iD1 ARG 177 HG3 0.03 -0.06 0.02 -0.04 1.67 1.62 3m3iD1 ARG 177 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 3m3iD1 ARG 177 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 3m3iD1 ASP 178 H -0.11 0.34 -0.42 -0.55 8.40 7.66 3m3iD1 ASP 178 HA -0.01 0.17 0.64 -0.75 4.63 4.67 3m3iD1 ASP 178 HB2 -0.14 0.04 0.11 -0.04 2.71 2.68 3m3iD1 ASP 178 HB3 -0.02 -0.10 0.17 -0.04 2.70 2.71 3m3iD1 PHE 179 H 0.12 0.47 -0.44 -0.55 8.34 7.94 3m3iD1 PHE 179 HA 0.03 0.24 1.01 -0.75 4.62 5.14 3m3iD1 PHE 179 HB2 -0.16 -0.08 -0.04 -0.04 3.15 2.83 3m3iD1 PHE 179 HB3 0.11 0.10 0.22 -0.04 3.06 3.44 3m3iD1 PHE 179 HD2 0.32 0.00 -0.04 -0.04 7.28 7.52 3m3iD1 PHE 179 HE2 0.15 0.01 -0.11 -0.04 7.38 7.38 3m3iD1 PHE 179 HZ 0.12 -0.00 -0.12 -0.04 7.32 7.27 3m3iD1 GLU 180 H -0.26 0.53 0.24 -0.55 8.60 8.56 3m3iD1 GLU 180 HA -0.32 0.13 0.92 -0.75 4.29 4.27 3m3iD1 GLU 180 HB2 -0.17 0.01 -0.08 -0.04 2.09 1.81 3m3iD1 GLU 180 HB3 -0.25 -0.01 0.08 -0.04 1.99 1.77 3m3iD1 GLU 180 HG2 -1.23 -0.02 -0.29 -0.04 2.34 0.76 3m3iD1 GLU 180 HG3 -0.44 0.03 0.00 -0.04 2.34 1.89 3m3iD1 ILE 181 H -0.39 0.19 0.18 -0.55 8.25 7.68 3m3iD1 ILE 181 HA -0.30 0.24 1.02 -0.75 4.18 4.39 3m3iD1 ILE 181 HB -0.15 -0.03 -0.02 -0.04 1.89 1.65 3m3iD1 ILE 181 HG12 0.27 -0.02 0.01 -0.04 1.49 1.70 3m3iD1 ILE 181 HG13 0.15 0.07 -0.10 -0.04 1.21 1.29 3m3iD1 ILE 181 HG23 -0.02 -0.01 0.00 -0.04 0.93 0.86 3m3iD1 ILE 181 HD13 0.16 0.05 0.15 -0.04 0.88 1.20 3m3iD1 PHE 182 H 0.13 0.47 0.25 -0.55 8.34 8.64 3m3iD1 PHE 182 HA 0.01 0.14 0.84 -0.75 4.62 4.85 3m3iD1 PHE 182 HB2 0.01 0.03 -0.04 -0.04 3.15 3.11 3m3iD1 PHE 182 HB3 0.01 -0.00 0.03 -0.04 3.06 3.06 3m3iD1 PHE 182 HD2 -0.03 0.02 -0.24 -0.04 7.28 6.98 3m3iD1 PHE 182 HE2 -0.05 0.02 -0.23 -0.04 7.38 7.08 3m3iD1 PHE 182 HZ -0.04 0.02 -0.15 -0.04 7.32 7.12 3m3iD1 THR 183 H 0.18 0.09 0.18 -0.55 8.28 8.18 3m3iD1 THR 183 HA 0.14 0.40 0.86 -0.75 4.39 5.04 3m3iD1 THR 183 HB 0.06 0.03 0.16 -0.04 4.32 4.53 3m3iD1 THR 183 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 3m3iD1 GLN 184 H 0.08 0.69 0.13 -0.55 8.47 8.82 3m3iD1 GLN 184 HA 0.03 0.06 0.43 -0.75 4.36 4.13 3m3iD1 GLN 184 HB2 0.04 -0.06 0.11 -0.04 2.15 2.20 3m3iD1 GLN 184 HB3 0.02 -0.02 -0.12 -0.04 2.02 1.86 3m3iD1 GLN 184 HG2 0.02 0.03 -0.23 -0.04 2.40 2.18 3m3iD1 GLN 184 HG3 0.06 0.14 -0.25 -0.04 2.39 2.30 3m3iD1 GLN 184 HE21 0.04 -0.08 0.02 -0.04 6.97 6.92 3m3iD1 GLN 184 HE22 0.06 0.52 -0.03 -0.04 7.69 8.20 3m3iD1 ALA 185 H 0.03 0.15 -0.05 -0.55 8.40 7.98 3m3iD1 ALA 185 HA 0.00 0.08 0.29 -0.75 4.34 3.96 3m3iD1 ALA 185 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3m3iD1 GLN 186 H 0.03 0.02 -0.28 -0.55 8.47 7.69 3m3iD1 GLN 186 HA -0.00 0.07 0.45 -0.75 4.36 4.13 3m3iD1 GLN 186 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 3m3iD1 GLN 186 HB3 0.09 0.04 0.13 -0.04 2.02 2.24 3m3iD1 GLN 186 HG2 0.07 0.04 -0.34 -0.04 2.40 2.13 3m3iD1 GLN 186 HG3 0.05 0.01 -0.03 -0.04 2.39 2.38 3m3iD1 GLN 186 HE21 0.14 0.06 -0.03 -0.04 6.97 7.10 3m3iD1 GLN 186 HE22 0.16 0.00 -0.05 -0.04 7.69 7.77 3m3iD1 LEU 187 H 0.01 0.48 -0.09 -0.55 8.37 8.22 3m3iD1 LEU 187 HA -0.14 0.04 0.36 -0.75 4.35 3.85 3m3iD1 LEU 187 HB2 -0.02 0.07 0.09 -0.04 1.64 1.74 3m3iD1 LEU 187 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 3m3iD1 LEU 187 HG -0.02 0.07 0.03 -0.04 1.64 1.68 3m3iD1 LEU 187 HD13 -0.12 -0.00 -0.11 -0.04 0.93 0.66 3m3iD1 LEU 187 HD23 -0.59 -0.00 -0.06 -0.04 0.89 0.20 3m3iD1 MET 188 H -0.02 0.64 -0.14 -0.55 8.47 8.39 3m3iD1 MET 188 HA -0.02 -0.00 0.23 -0.75 4.52 3.97 3m3iD1 MET 188 HB2 -0.02 0.14 -0.01 -0.04 2.15 2.22 3m3iD1 MET 188 HB3 -0.02 -0.04 0.00 -0.04 2.03 1.94 3m3iD1 MET 188 HG2 -0.00 0.11 -0.04 -0.04 2.63 2.66 3m3iD1 MET 188 HG3 -0.00 -0.04 -0.07 -0.04 2.56 2.40 3m3iD1 MET 188 HE3 -0.01 -0.00 0.06 -0.04 2.10 2.11 3m3iD1 GLU 189 H -0.08 0.36 -0.57 -0.55 8.60 7.77 3m3iD1 GLU 189 HA -0.06 0.05 0.58 -0.75 4.29 4.10 3m3iD1 GLU 189 HB2 -0.09 0.27 0.13 -0.04 2.09 2.36 3m3iD1 GLU 189 HB3 -0.07 -0.07 0.04 -0.04 1.99 1.84 3m3iD1 GLU 189 HG2 -0.04 0.18 0.05 -0.04 2.34 2.50 3m3iD1 GLU 189 HG3 -0.03 -0.08 0.03 -0.04 2.34 2.22 3m3iD1 LEU 190 H -0.26 0.28 -0.19 -0.55 8.37 7.66 3m3iD1 LEU 190 HA -0.30 0.17 0.92 -0.75 4.35 4.39 3m3iD1 LEU 190 HB2 -0.90 0.01 0.14 -0.04 1.64 0.85 3m3iD1 LEU 190 HB3 -1.71 -0.01 -0.03 -0.04 1.64 -0.15 3m3iD1 LEU 190 HG -0.25 -0.01 -0.17 -0.04 1.64 1.17 3m3iD1 LEU 190 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.58 3m3iD1 LEU 190 HD23 -0.18 0.01 0.01 -0.04 0.89 0.68 3m3iD1 TYR 191 H -0.25 0.80 0.15 -0.55 8.29 8.45 3m3iD1 TYR 191 HA -0.04 0.18 0.84 -0.75 4.56 4.78 3m3iD1 TYR 191 HB2 -0.01 -0.04 0.13 -0.04 3.06 3.10 3m3iD1 TYR 191 HB3 0.13 0.01 0.09 -0.04 2.98 3.16 3m3iD1 TYR 191 HD2 -0.11 0.03 -0.09 -0.04 7.15 6.95 3m3iD1 TYR 191 HE2 -0.22 0.01 -0.08 -0.04 6.85 6.53 3m3iD1 PRO 192 HA -0.00 0.04 0.49 -0.51 4.44 4.46 3m3iD1 PRO 192 HB2 -0.02 -0.04 -0.03 -0.04 2.28 2.15 3m3iD1 PRO 192 HB3 -0.02 0.23 0.12 -0.04 2.02 2.31 3m3iD1 PRO 192 HG2 -0.02 -0.05 -0.02 -0.04 2.03 1.90 3m3iD1 PRO 192 HG3 -0.03 0.10 -0.04 -0.04 2.03 2.02 3m3iD1 PRO 192 HD2 -0.01 0.26 -0.11 -0.04 3.68 3.78 3m3iD1 PRO 192 HD3 -0.06 0.19 -0.61 -0.04 3.65 3.13 3m3iD1 GLN 193 H -0.06 0.20 -0.21 -0.55 8.47 7.86 3m3iD1 GLN 193 HA -0.06 0.08 0.56 -0.75 4.36 4.19 3m3iD1 GLN 193 HB2 -0.16 0.00 0.07 -0.04 2.15 2.03 3m3iD1 GLN 193 HB3 -0.10 0.02 0.08 -0.04 2.02 1.98 3m3iD1 GLN 193 HG2 -0.82 0.00 -0.22 -0.04 2.40 1.33 3m3iD1 GLN 193 HG3 -0.48 0.06 -0.06 -0.04 2.39 1.87 3m3iD1 GLN 193 HE21 0.19 0.09 0.01 -0.04 6.97 7.23 3m3iD1 GLN 193 HE22 -0.17 0.15 -0.04 -0.04 7.69 7.59 3m3iD1 HIS 194 H -0.04 0.36 -0.46 -0.55 8.41 7.72 3m3iD1 HIS 194 HA -0.04 0.14 0.75 -0.75 4.63 4.73 3m3iD1 HIS 194 HB2 -0.04 0.18 0.05 -0.04 3.26 3.41 3m3iD1 HIS 194 HB3 -0.17 -0.13 0.13 -0.04 3.20 2.98 3m3iD1 HIS 194 HD2 -0.09 -0.00 0.00 -0.04 6.97 6.84 3m3iD1 HIS 194 HE1 0.06 0.11 -0.04 -0.04 7.75 7.84 3m3iD1 GLU 195 H 0.01 0.41 -0.51 -0.55 8.60 7.96 3m3iD1 GLU 195 HA 0.01 0.03 0.23 -0.75 4.29 3.80 3m3iD1 GLU 195 HB2 0.00 0.19 0.15 -0.04 2.09 2.39 3m3iD1 GLU 195 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 3m3iD1 GLU 195 HG2 0.00 -0.03 -0.25 -0.04 2.34 2.02 3m3iD1 GLU 195 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 3m3iD1 ALA 196 H 0.02 0.14 -0.29 -0.55 8.40 7.72 3m3iD1 ALA 196 HA 0.00 0.08 0.38 -0.75 4.34 4.06 3m3iD1 ALA 196 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 3m3iD1 VAL 197 H -0.08 0.13 -0.10 -0.55 8.24 7.64 3m3iD1 VAL 197 HA -0.12 0.04 0.40 -0.75 4.13 3.69 3m3iD1 VAL 197 HB -0.67 -0.03 0.04 -0.04 2.12 1.41 3m3iD1 VAL 197 HG13 -0.38 0.08 -0.08 -0.04 0.97 0.55 3m3iD1 VAL 197 HG23 -0.42 -0.00 -0.12 -0.04 0.95 0.37 3m3iD1 ILE 198 H -0.07 0.54 -0.27 -0.55 8.25 7.90 3m3iD1 ILE 198 HA -0.07 -0.01 0.29 -0.75 4.18 3.64 3m3iD1 ILE 198 HB -0.01 0.07 0.02 -0.04 1.89 1.94 3m3iD1 ILE 198 HG12 -0.04 -0.05 -0.09 -0.04 1.49 1.27 3m3iD1 ILE 198 HG13 -0.03 0.05 -0.09 -0.04 1.21 1.09 3m3iD1 ILE 198 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 3m3iD1 ILE 198 HD13 0.05 -0.03 -0.29 -0.04 0.88 0.56 3m3iD1 LYS 199 H -0.02 0.72 -0.03 -0.55 8.42 8.53 3m3iD1 LYS 199 HA 0.01 0.03 0.40 -0.75 4.32 4.00 3m3iD1 LYS 199 HB2 -0.00 0.09 0.13 -0.04 1.87 2.05 3m3iD1 LYS 199 HB3 0.01 -0.04 0.05 -0.04 1.79 1.76 3m3iD1 LYS 199 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 3m3iD1 LYS 199 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3m3iD1 LYS 199 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3m3iD1 LYS 199 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3m3iD1 LYS 199 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 3m3iD1 LYS 199 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 3m3iD1 GLN 200 H -0.05 0.35 -0.32 -0.55 8.47 7.91 3m3iD1 GLN 200 HA -0.03 0.06 0.65 -0.75 4.36 4.28 3m3iD1 GLN 200 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.07 3m3iD1 GLN 200 HB3 -0.10 0.06 0.09 -0.04 2.02 2.03 3m3iD1 GLN 200 HG2 -0.15 0.04 -0.26 -0.04 2.40 1.99 3m3iD1 GLN 200 HG3 -0.05 -0.04 0.00 -0.04 2.39 2.27 3m3iD1 GLN 200 HE21 0.09 -0.06 -0.09 -0.04 6.97 6.87 3m3iD1 GLN 200 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 3m3iD1 MET 201 H -0.09 0.34 -0.10 -0.55 8.47 8.08 3m3iD1 MET 201 HA -0.18 0.18 0.52 -0.75 4.52 4.29 3m3iD1 MET 201 HB2 -0.16 0.10 -0.02 -0.04 2.15 2.04 3m3iD1 MET 201 HB3 -0.17 -0.06 -0.01 -0.04 2.03 1.74 3m3iD1 MET 201 HG2 -0.34 -0.01 -0.10 -0.04 2.63 2.13 3m3iD1 MET 201 HG3 -0.58 -0.08 -0.11 -0.04 2.56 1.75 3m3iD1 MET 201 HE3 -0.20 -0.00 -0.18 -0.04 2.10 1.67 3m3iD1 ALA 202 H -0.01 0.63 0.12 -0.55 8.40 8.60 3m3iD1 ALA 202 HA 0.08 0.01 0.93 -0.75 4.34 4.61 3m3iD1 ALA 202 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.29 3m3iD1 TYR 203 H 0.06 0.22 0.20 -0.55 8.29 8.22 3m3iD1 TYR 203 HA -0.08 0.06 0.49 -0.75 4.56 4.27 3m3iD1 TYR 203 HB2 -0.04 0.19 0.27 -0.04 3.06 3.44 3m3iD1 TYR 203 HB3 -0.08 -0.09 -0.01 -0.04 2.98 2.77 3m3iD1 TYR 203 HD2 -0.19 -0.03 0.10 -0.04 7.15 6.99 3m3iD1 TYR 203 HE2 -0.17 0.02 0.07 -0.04 6.85 6.73 3m3iD1 GLU 204 H 0.14 0.21 0.13 -0.55 8.60 8.54 3m3iD1 GLU 204 HA 0.06 0.06 0.50 -0.75 4.29 4.15