============================================================================= 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. HIS 1 0.900 29.700 60.022 38.452 -99.200 -91.000 HIS 11 0.900 35.902 54.144 52.068 -99.200 -91.000 PHE 16 1.000 31.224 46.685 67.609 -99.200 -91.000 PHE 31 1.000 20.333 31.814 76.208 -99.200 -91.000 PHE 50 1.000 29.155 38.195 85.844 -99.200 -91.000 PHE 57 1.000 19.409 36.879 78.747 -99.200 -91.000 HIS 77 0.900 22.644 43.516 73.590 -99.200 -91.000 PHE 92 1.000 38.454 53.015 57.636 -99.200 -91.000 HIS 96 0.900 32.751 56.509 74.955 -99.200 -91.000 TYR 101 0.840 39.354 45.917 75.748 -99.200 -91.000 PHE 112 1.000 32.110 36.608 73.621 -99.200 -91.000 PHE 130 1.000 42.600 55.473 92.507 -99.200 -91.000 PHE 145 1.000 39.425 69.620 75.232 -99.200 -91.000 HIS 178 0.900 42.888 63.208 93.295 -99.200 -91.000 PHE 206 1.000 35.989 53.635 86.507 -99.200 -91.000 HIS 207 0.900 38.703 55.751 79.646 -99.200 -91.000 PHE 218 1.000 43.643 45.528 80.723 -99.200 -91.000 TYR 221 0.840 43.431 38.180 82.844 -99.200 -91.000 PHE 225 1.000 43.471 36.204 77.991 -99.200 -91.000 TRP 227 1.040 46.498 40.787 73.056 -99.200 -91.000 TRP6 227 1.020 45.193 42.782 73.264 -99.200 -91.000 PHE 232 1.000 37.023 45.123 60.367 -99.200 -91.000 TYR 258 0.840 48.102 55.304 81.096 -99.200 -91.000 PHE 263 1.000 32.220 58.427 69.551 -99.200 -91.000 TRP 269 1.040 42.145 59.195 61.074 -99.200 -91.000 TRP6 269 1.020 41.761 56.954 60.337 -99.200 -91.000 HIS 277 0.900 25.276 52.794 56.830 -99.200 -91.000 PHE 278 1.000 30.629 57.137 61.467 -99.200 -91.000 TRP 312 1.040 22.963 44.050 57.852 -99.200 -91.000 TRP6 312 1.020 23.615 46.199 57.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3im9A1 HIS -7 HA -0.01 0.02 0.13 -0.75 4.63 4.02 3im9A1 HIS -7 HB2 -0.01 -0.20 0.18 -0.04 3.26 3.18 3im9A1 HIS -7 HB3 -0.02 0.08 0.09 -0.04 3.20 3.30 3im9A1 HIS -7 HD2 -0.02 0.15 0.10 -0.04 6.97 7.15 3im9A1 HIS -7 HE1 -0.01 0.04 0.00 -0.04 7.75 7.74 3im9A1 SER -6 H 0.17 0.13 0.09 -0.55 8.46 8.30 3im9A1 SER -6 HA -0.02 0.12 0.42 -0.75 4.49 4.26 3im9A1 SER -6 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 3im9A1 SER -6 HB3 0.04 0.00 0.13 -0.04 3.93 4.06 3im9A1 SER -5 H -0.55 0.10 -0.39 -0.55 8.46 7.08 3im9A1 SER -5 HA -0.09 0.11 0.60 -0.75 4.49 4.35 3im9A1 SER -5 HB2 -0.12 0.01 0.06 -0.04 3.95 3.86 3im9A1 SER -5 HB3 -0.06 -0.02 0.05 -0.04 3.93 3.85 3im9A1 GLY -4 H -0.24 0.52 -0.29 -0.55 8.43 7.88 3im9A1 GLY -4 HA2 -0.10 0.08 0.24 -0.51 4.01 3.73 3im9A1 GLY -4 HA3 -0.08 0.03 0.37 -0.51 4.01 3.82 3im9A1 LEU -3 H -0.30 0.01 -0.46 -0.55 8.37 7.07 3im9A1 LEU -3 HA -0.06 0.11 0.72 -0.75 4.35 4.37 3im9A1 LEU -3 HB2 -0.08 -0.06 0.04 -0.04 1.64 1.50 3im9A1 LEU -3 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.53 3im9A1 LEU -3 HG -0.09 0.11 -0.26 -0.04 1.64 1.36 3im9A1 LEU -3 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3im9A1 LEU -3 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 3im9A1 VAL -2 H -0.03 0.18 0.02 -0.55 8.24 7.86 3im9A1 VAL -2 HA 0.02 0.21 0.68 -0.75 4.13 4.29 3im9A1 VAL -2 HB -0.01 -0.06 0.11 -0.04 2.12 2.12 3im9A1 VAL -2 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.87 3im9A1 VAL -2 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 3im9A1 PRO -1 HA -0.00 -0.03 0.37 -0.51 4.44 4.27 3im9A1 PRO -1 HB2 -0.02 0.15 -0.13 -0.04 2.28 2.24 3im9A1 PRO -1 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 3im9A1 PRO -1 HG2 -0.00 0.01 0.00 -0.04 2.03 2.00 3im9A1 PRO -1 HG3 0.03 -0.01 0.04 -0.04 2.03 2.06 3im9A1 PRO -1 HD2 0.05 0.09 0.21 -0.04 3.68 3.98 3im9A1 PRO -1 HD3 0.12 0.32 0.19 -0.04 3.65 4.23 3im9A1 ARG 0 H -0.02 0.04 0.14 -0.55 8.46 8.07 3im9A1 ARG 0 HA -0.05 0.09 0.56 -0.75 4.34 4.18 3im9A1 ARG 0 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 3im9A1 ARG 0 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.81 3im9A1 ARG 0 HG2 -0.02 -0.02 -0.26 -0.04 1.67 1.33 3im9A1 ARG 0 HG3 0.02 0.07 -0.09 -0.04 1.67 1.63 3im9A1 ARG 0 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.01 3im9A1 ARG 0 HD3 -0.06 0.12 -0.26 -0.04 3.22 2.98 3im9A1 GLY 1 H -0.25 0.30 0.30 -0.55 8.43 8.23 3im9A1 GLY 1 HA2 -0.10 0.14 0.43 -0.51 4.01 3.97 3im9A1 GLY 1 HA3 -0.09 0.05 0.47 -0.51 4.01 3.94 3im9A1 SER 2 H -0.08 0.09 0.18 -0.55 8.46 8.11 3im9A1 SER 2 HA -0.04 -0.04 0.35 -0.75 4.49 4.01 3im9A1 SER 2 HB2 -0.16 0.34 -0.11 -0.04 3.95 3.98 3im9A1 SER 2 HB3 -0.06 -0.05 0.23 -0.04 3.93 4.01 3im9A1 HIS 3 H -0.07 0.33 -0.15 -0.55 8.41 7.97 3im9A1 HIS 3 HA 0.01 0.20 0.90 -0.75 4.63 4.98 3im9A1 HIS 3 HB2 0.05 -0.04 -0.48 -0.04 3.26 2.75 3im9A1 HIS 3 HB3 0.15 -0.07 -0.05 -0.04 3.20 3.19 3im9A1 HIS 3 HD2 -0.00 0.01 0.02 -0.04 6.97 6.96 3im9A1 HIS 3 HE1 0.03 -0.03 0.06 -0.04 7.75 7.76 3im9A1 MET 4 H 0.08 0.21 0.24 -0.55 8.47 8.45 3im9A1 MET 4 HA -0.10 0.27 0.99 -0.75 4.52 4.94 3im9A1 MET 4 HB2 0.05 0.04 -0.15 -0.04 2.15 2.05 3im9A1 MET 4 HB3 -0.03 0.03 0.06 -0.04 2.03 2.06 3im9A1 MET 4 HG2 -0.32 0.10 -0.07 -0.04 2.63 2.30 3im9A1 MET 4 HG3 -0.17 -0.00 -0.13 -0.04 2.56 2.22 3im9A1 MET 4 HE3 -0.08 0.05 -0.29 -0.04 2.10 1.75 3im9A1 ALA 5 H -0.27 0.64 0.38 -0.55 8.40 8.60 3im9A1 ALA 5 HA -0.00 0.29 1.02 -0.75 4.34 4.89 3im9A1 ALA 5 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.21 3im9A1 ILE 6 H -0.05 0.44 0.32 -0.55 8.25 8.41 3im9A1 ILE 6 HA -0.23 0.25 1.05 -0.75 4.18 4.50 3im9A1 ILE 6 HB -0.37 0.03 0.06 -0.04 1.89 1.57 3im9A1 ILE 6 HG12 -0.02 0.08 0.15 -0.04 1.49 1.66 3im9A1 ILE 6 HG13 0.10 -0.09 0.03 -0.04 1.21 1.21 3im9A1 ILE 6 HG23 -0.24 -0.00 -0.06 -0.04 0.93 0.59 3im9A1 ILE 6 HD13 0.20 0.01 -0.06 -0.04 0.88 0.98 3im9A1 ILE 7 H -0.38 0.73 0.37 -0.55 8.25 8.42 3im9A1 ILE 7 HA -0.12 0.41 1.14 -0.75 4.18 4.85 3im9A1 ILE 7 HB 0.13 -0.08 -0.09 -0.04 1.89 1.81 3im9A1 ILE 7 HG12 -0.02 0.10 -0.37 -0.04 1.49 1.16 3im9A1 ILE 7 HG13 -0.02 -0.12 -0.31 -0.04 1.21 0.72 3im9A1 ILE 7 HG23 0.21 -0.00 -0.40 -0.04 0.93 0.69 3im9A1 ILE 7 HD13 0.12 -0.01 -0.29 -0.04 0.88 0.66 3im9A1 PHE 8 H 0.17 0.29 0.36 -0.55 8.34 8.61 3im9A1 PHE 8 HA 0.03 0.32 1.00 -0.75 4.62 5.22 3im9A1 PHE 8 HB2 0.08 -0.04 0.14 -0.04 3.15 3.30 3im9A1 PHE 8 HB3 0.06 0.06 0.06 -0.04 3.06 3.19 3im9A1 PHE 8 HD2 0.05 0.14 -0.05 -0.04 7.28 7.37 3im9A1 PHE 8 HE2 0.05 0.04 -0.13 -0.04 7.38 7.29 3im9A1 PHE 8 HZ 0.04 0.04 -0.12 -0.04 7.32 7.24 3im9A1 PRO 9 HA 0.03 -0.03 0.49 -0.51 4.44 4.42 3im9A1 PRO 9 HB2 -0.00 0.09 0.03 -0.04 2.28 2.36 3im9A1 PRO 9 HB3 -0.02 -0.12 0.04 -0.04 2.02 1.87 3im9A1 PRO 9 HG2 0.06 0.00 0.02 -0.04 2.03 2.08 3im9A1 PRO 9 HG3 0.01 0.23 -0.08 -0.04 2.03 2.16 3im9A1 PRO 9 HD2 0.18 0.35 0.28 -0.04 3.68 4.45 3im9A1 PRO 9 HD3 0.03 0.09 0.07 -0.04 3.65 3.80 3im9A1 GLY 10 H -0.01 0.12 0.14 -0.55 8.43 8.13 3im9A1 GLY 10 HA2 0.09 0.15 0.79 -0.51 4.01 4.53 3im9A1 GLY 10 HA3 0.11 0.11 0.48 -0.51 4.01 4.20 3im9A1 GLN 11 H 0.07 0.06 0.17 -0.55 8.47 8.23 3im9A1 GLN 11 HA 0.04 -0.02 0.38 -0.75 4.36 3.99 3im9A1 GLN 11 HB2 0.04 -0.03 0.16 -0.04 2.15 2.29 3im9A1 GLN 11 HB3 0.08 0.02 0.11 -0.04 2.02 2.20 3im9A1 GLN 11 HG2 0.10 0.04 0.01 -0.04 2.40 2.51 3im9A1 GLN 11 HG3 0.05 0.07 -0.09 -0.04 2.39 2.38 3im9A1 GLN 11 HE21 0.03 0.02 -0.12 -0.04 6.97 6.85 3im9A1 GLN 11 HE22 0.04 0.07 0.04 -0.04 7.69 7.80 3im9A1 GLY 12 H 0.02 0.08 0.15 -0.55 8.43 8.14 3im9A1 GLY 12 HA2 0.01 0.06 0.38 -0.51 4.01 3.94 3im9A1 GLY 12 HA3 -0.02 0.22 0.88 -0.51 4.01 4.57 3im9A1 ALA 13 H 0.00 0.45 -0.02 -0.55 8.40 8.29 3im9A1 ALA 13 HA -0.00 0.19 0.68 -0.75 4.34 4.45 3im9A1 ALA 13 HB3 -0.00 0.05 0.02 -0.04 1.41 1.43 3im9A1 GLN 14 H 0.03 -0.11 -0.16 -0.55 8.47 7.68 3im9A1 GLN 14 HA 0.08 0.05 0.24 -0.75 4.36 3.98 3im9A1 GLN 14 HB2 0.06 0.03 -0.06 -0.04 2.15 2.13 3im9A1 GLN 14 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.98 3im9A1 GLN 14 HG2 0.03 0.06 -0.42 -0.04 2.40 2.02 3im9A1 GLN 14 HG3 0.03 0.05 -0.30 -0.04 2.39 2.14 3im9A1 GLN 14 HE21 0.03 0.02 0.01 -0.04 6.97 6.98 3im9A1 GLN 14 HE22 0.02 0.02 -0.10 -0.04 7.69 7.59 3im9A1 LYS 15 H 0.07 0.24 0.16 -0.55 8.42 8.33 3im9A1 LYS 15 HA 0.04 0.09 0.61 -0.75 4.32 4.30 3im9A1 LYS 15 HB2 0.04 0.09 0.01 -0.04 1.87 1.97 3im9A1 LYS 15 HB3 0.04 0.14 -0.14 -0.04 1.79 1.79 3im9A1 LYS 15 HG2 0.09 -0.06 -0.05 -0.04 1.46 1.40 3im9A1 LYS 15 HG3 0.06 -0.04 -0.18 -0.04 1.46 1.26 3im9A1 LYS 15 HD2 0.04 0.08 -0.06 -0.04 1.69 1.71 3im9A1 LYS 15 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 3im9A1 LYS 15 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 3im9A1 LYS 15 HE3 0.09 -0.09 -0.02 -0.04 2.99 2.93 3im9A1 VAL 16 H 0.03 0.13 0.10 -0.55 8.24 7.95 3im9A1 VAL 16 HA 0.05 0.15 0.56 -0.75 4.13 4.13 3im9A1 VAL 16 HB 0.03 0.01 0.08 -0.04 2.12 2.20 3im9A1 VAL 16 HG13 0.05 0.06 -0.32 -0.04 0.97 0.72 3im9A1 VAL 16 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 3im9A1 GLY 17 H 0.09 0.74 0.45 -0.55 8.43 9.16 3im9A1 GLY 17 HA2 0.06 0.13 0.47 -0.51 4.01 4.16 3im9A1 GLY 17 HA3 0.03 0.11 0.76 -0.51 4.01 4.40 3im9A1 MET 18 H 0.05 0.48 0.10 -0.55 8.47 8.56 3im9A1 MET 18 HA -0.04 -0.06 0.40 -0.75 4.52 4.06 3im9A1 MET 18 HB2 -0.10 -0.04 0.08 -0.04 2.15 2.05 3im9A1 MET 18 HB3 0.08 0.05 0.20 -0.04 2.03 2.32 3im9A1 MET 18 HG2 0.04 0.18 0.28 -0.04 2.63 3.09 3im9A1 MET 18 HG3 -0.03 -0.06 0.04 -0.04 2.56 2.47 3im9A1 MET 18 HE3 0.21 0.03 -0.14 -0.04 2.10 2.15 3im9A1 ALA 19 H -0.28 0.14 0.25 -0.55 8.40 7.96 3im9A1 ALA 19 HA -0.14 -0.03 0.37 -0.75 4.34 3.79 3im9A1 ALA 19 HB3 -0.15 0.07 0.03 -0.04 1.41 1.31 3im9A1 GLN 20 H -0.18 0.66 -0.23 -0.55 8.47 8.16 3im9A1 GLN 20 HA -1.39 0.05 0.34 -0.75 4.36 2.61 3im9A1 GLN 20 HB2 -0.65 -0.01 0.10 -0.04 2.15 1.55 3im9A1 GLN 20 HB3 -0.48 0.05 0.05 -0.04 2.02 1.61 3im9A1 GLN 20 HG2 -0.15 0.02 0.18 -0.04 2.40 2.41 3im9A1 GLN 20 HG3 -0.18 -0.03 -0.14 -0.04 2.39 2.00 3im9A1 GLN 20 HE21 -0.02 0.03 0.07 -0.04 6.97 7.00 3im9A1 GLN 20 HE22 -0.04 -0.06 0.06 -0.04 7.69 7.60 3im9A1 ASP 21 H -0.11 0.03 -0.23 -0.55 8.40 7.54 3im9A1 ASP 21 HA -0.07 0.22 0.44 -0.75 4.63 4.46 3im9A1 ASP 21 HB2 -0.01 0.02 0.09 -0.04 2.71 2.76 3im9A1 ASP 21 HB3 -0.03 0.07 0.07 -0.04 2.70 2.77 3im9A1 LEU 22 H -0.02 0.25 -0.35 -0.55 8.37 7.70 3im9A1 LEU 22 HA 0.04 0.10 0.58 -0.75 4.35 4.31 3im9A1 LEU 22 HB2 0.09 0.18 0.03 -0.04 1.64 1.90 3im9A1 LEU 22 HB3 0.09 -0.07 -0.11 -0.04 1.64 1.51 3im9A1 LEU 22 HG 0.08 -0.16 -0.05 -0.04 1.64 1.47 3im9A1 LEU 22 HD13 0.16 0.02 -0.08 -0.04 0.93 0.98 3im9A1 LEU 22 HD23 0.07 0.01 -0.13 -0.04 0.89 0.79 3im9A1 PHE 23 H 0.09 0.32 -0.17 -0.55 8.34 8.02 3im9A1 PHE 23 HA 0.03 -0.08 0.28 -0.75 4.62 4.10 3im9A1 PHE 23 HB2 0.15 0.03 0.06 -0.04 3.15 3.35 3im9A1 PHE 23 HB3 -0.12 0.12 0.08 -0.04 3.06 3.10 3im9A1 PHE 23 HD2 0.10 -0.01 -0.03 -0.04 7.28 7.31 3im9A1 PHE 23 HE2 0.07 0.01 -0.05 -0.04 7.38 7.37 3im9A1 PHE 23 HZ 0.04 0.02 -0.05 -0.04 7.32 7.29 3im9A1 ASN 24 H -0.32 0.07 0.20 -0.55 8.53 7.93 3im9A1 ASN 24 HA -0.25 -0.03 0.31 -0.75 4.76 4.04 3im9A1 ASN 24 HB2 -0.26 0.25 0.07 -0.04 2.88 2.91 3im9A1 ASN 24 HB3 -0.20 0.00 0.20 -0.04 2.79 2.76 3im9A1 ASN 24 HD21 -0.59 -0.02 -0.06 -0.04 7.03 6.31 3im9A1 ASN 24 HD22 -0.33 0.07 -0.11 -0.04 7.74 7.33 3im9A1 ASN 25 H -0.04 0.44 -0.47 -0.55 8.53 7.91 3im9A1 ASN 25 HA -0.04 0.18 0.78 -0.75 4.76 4.93 3im9A1 ASN 25 HB2 -0.01 0.13 -0.08 -0.04 2.88 2.88 3im9A1 ASN 25 HB3 -0.01 -0.09 0.10 -0.04 2.79 2.75 3im9A1 ASN 25 HD21 -0.04 -0.07 -0.09 -0.04 7.03 6.79 3im9A1 ASN 25 HD22 -0.03 0.21 -0.19 -0.04 7.74 7.69 3im9A1 ASN 26 H -0.02 0.19 0.07 -0.55 8.53 8.23 3im9A1 ASN 26 HA 0.00 0.16 0.46 -0.75 4.76 4.63 3im9A1 ASN 26 HB2 0.02 0.20 0.04 -0.04 2.88 3.10 3im9A1 ASN 26 HB3 0.03 -0.06 0.12 -0.04 2.79 2.84 3im9A1 ASN 26 HD21 0.03 0.13 0.09 -0.04 7.03 7.24 3im9A1 ASN 26 HD22 0.03 0.11 0.11 -0.04 7.74 7.95 3im9A1 ASP 27 H -0.00 0.27 0.09 -0.55 8.40 8.21 3im9A1 ASP 27 HA -0.02 0.06 0.35 -0.75 4.63 4.26 3im9A1 ASP 27 HB2 -0.00 0.03 0.15 -0.04 2.71 2.85 3im9A1 ASP 27 HB3 -0.01 0.05 0.02 -0.04 2.70 2.73 3im9A1 GLN 28 H 0.01 0.13 -0.13 -0.55 8.47 7.93 3im9A1 GLN 28 HA -0.00 0.10 0.30 -0.75 4.36 4.01 3im9A1 GLN 28 HB2 0.01 -0.04 -0.10 -0.04 2.15 1.98 3im9A1 GLN 28 HB3 0.00 0.08 -0.24 -0.04 2.02 1.82 3im9A1 GLN 28 HG2 0.02 0.26 0.03 -0.04 2.40 2.66 3im9A1 GLN 28 HG3 0.01 -0.03 0.00 -0.04 2.39 2.33 3im9A1 GLN 28 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3im9A1 GLN 28 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 3im9A1 ALA 29 H 0.02 0.07 -0.19 -0.55 8.40 7.75 3im9A1 ALA 29 HA -0.00 0.15 0.60 -0.75 4.34 4.33 3im9A1 ALA 29 HB3 0.05 0.03 -0.02 -0.04 1.41 1.44 3im9A1 THR 30 H 0.03 0.56 -0.22 -0.55 8.28 8.10 3im9A1 THR 30 HA 0.21 -0.04 0.49 -0.75 4.39 4.30 3im9A1 THR 30 HB -0.02 0.16 0.14 -0.04 4.32 4.57 3im9A1 THR 30 HG23 -0.11 0.01 0.00 -0.04 1.22 1.07 3im9A1 GLU 31 H 0.01 0.55 -0.15 -0.55 8.60 8.46 3im9A1 GLU 31 HA 0.02 0.01 0.47 -0.75 4.29 4.04 3im9A1 GLU 31 HB2 0.00 0.05 0.16 -0.04 2.09 2.26 3im9A1 GLU 31 HB3 -0.02 0.21 0.19 -0.04 1.99 2.33 3im9A1 GLU 31 HG2 -0.01 -0.04 -0.18 -0.04 2.34 2.08 3im9A1 GLU 31 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 3im9A1 ILE 32 H -0.07 0.41 -0.24 -0.55 8.25 7.81 3im9A1 ILE 32 HA -0.31 0.02 0.42 -0.75 4.18 3.55 3im9A1 ILE 32 HB -0.19 0.13 0.19 -0.04 1.89 1.98 3im9A1 ILE 32 HG12 -0.16 0.17 0.09 -0.04 1.49 1.55 3im9A1 ILE 32 HG13 -0.25 0.15 -0.15 -0.04 1.21 0.91 3im9A1 ILE 32 HG23 -1.02 -0.04 -0.18 -0.04 0.93 -0.34 3im9A1 ILE 32 HD13 -0.39 -0.02 -0.04 -0.04 0.88 0.38 3im9A1 LEU 33 H 0.01 0.55 -0.01 -0.55 8.37 8.38 3im9A1 LEU 33 HA -0.04 -0.01 0.38 -0.75 4.35 3.93 3im9A1 LEU 33 HB2 0.29 0.04 0.15 -0.04 1.64 2.07 3im9A1 LEU 33 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.49 3im9A1 LEU 33 HG 0.04 0.06 0.05 -0.04 1.64 1.75 3im9A1 LEU 33 HD13 0.26 -0.02 -0.16 -0.04 0.93 0.97 3im9A1 LEU 33 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 3im9A1 THR 34 H 0.13 0.73 -0.15 -0.55 8.28 8.45 3im9A1 THR 34 HA 0.09 -0.03 0.48 -0.75 4.39 4.18 3im9A1 THR 34 HB 0.08 0.14 0.15 -0.04 4.32 4.64 3im9A1 THR 34 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 3im9A1 SER 35 H 0.04 0.48 -0.26 -0.55 8.46 8.18 3im9A1 SER 35 HA 0.08 0.03 0.35 -0.75 4.49 4.19 3im9A1 SER 35 HB2 0.09 0.10 0.15 -0.04 3.95 4.24 3im9A1 SER 35 HB3 0.18 0.09 0.19 -0.04 3.93 4.35 3im9A1 ALA 36 H 0.15 0.57 -0.12 -0.55 8.40 8.46 3im9A1 ALA 36 HA 0.11 -0.00 0.41 -0.75 4.34 4.10 3im9A1 ALA 36 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 3im9A1 ALA 37 H -0.03 0.51 -0.13 -0.55 8.40 8.20 3im9A1 ALA 37 HA -0.17 -0.11 0.51 -0.75 4.34 3.82 3im9A1 ALA 37 HB3 -0.09 0.00 0.12 -0.04 1.41 1.40 3im9A1 LYS 38 H 0.01 0.57 -0.14 -0.55 8.42 8.30 3im9A1 LYS 38 HA -0.01 0.04 0.52 -0.75 4.32 4.12 3im9A1 LYS 38 HB2 0.03 0.07 0.07 -0.04 1.87 1.99 3im9A1 LYS 38 HB3 0.02 -0.05 0.06 -0.04 1.79 1.77 3im9A1 LYS 38 HG2 0.03 0.12 -0.01 -0.04 1.46 1.57 3im9A1 LYS 38 HG3 0.02 -0.06 0.00 -0.04 1.46 1.38 3im9A1 LYS 38 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 3im9A1 LYS 38 HD3 0.01 -0.06 -0.18 -0.04 1.68 1.40 3im9A1 LYS 38 HE2 0.04 -0.05 0.00 -0.04 2.99 2.95 3im9A1 LYS 38 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3im9A1 THR 39 H -0.01 0.26 -0.28 -0.55 8.28 7.70 3im9A1 THR 39 HA 0.01 0.09 0.74 -0.75 4.39 4.48 3im9A1 THR 39 HB -0.01 0.01 0.19 -0.04 4.32 4.47 3im9A1 THR 39 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.00 3im9A1 LEU 40 H -0.07 0.47 0.11 -0.55 8.37 8.33 3im9A1 LEU 40 HA 0.01 0.08 0.61 -0.75 4.35 4.30 3im9A1 LEU 40 HB2 -0.28 0.08 0.16 -0.04 1.64 1.55 3im9A1 LEU 40 HB3 -0.10 -0.16 0.06 -0.04 1.64 1.40 3im9A1 LEU 40 HG -0.06 0.03 0.06 -0.04 1.64 1.63 3im9A1 LEU 40 HD13 -0.10 -0.03 -0.01 -0.04 0.93 0.75 3im9A1 LEU 40 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 3im9A1 ASP 41 H 0.11 0.09 0.15 -0.55 8.40 8.21 3im9A1 ASP 41 HA 0.03 0.20 0.40 -0.75 4.63 4.52 3im9A1 ASP 41 HB2 0.05 0.00 0.16 -0.04 2.71 2.88 3im9A1 ASP 41 HB3 0.05 0.06 0.09 -0.04 2.70 2.86 3im9A1 PHE 42 H 0.03 0.13 -0.26 -0.55 8.34 7.68 3im9A1 PHE 42 HA -0.03 0.22 0.50 -0.75 4.62 4.55 3im9A1 PHE 42 HB2 -0.03 -0.07 0.08 -0.04 3.15 3.08 3im9A1 PHE 42 HB3 -0.03 0.09 -0.08 -0.04 3.06 3.00 3im9A1 PHE 42 HD2 -0.04 -0.04 -0.17 -0.04 7.28 6.98 3im9A1 PHE 42 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.24 3im9A1 PHE 42 HZ -0.05 0.08 0.03 -0.04 7.32 7.33 3im9A1 ASP 43 H 0.08 0.17 0.04 -0.55 8.40 8.15 3im9A1 ASP 43 HA -0.21 0.23 0.54 -0.75 4.63 4.43 3im9A1 ASP 43 HB2 -0.04 0.13 0.10 -0.04 2.71 2.87 3im9A1 ASP 43 HB3 -0.03 -0.07 0.22 -0.04 2.70 2.78 3im9A1 ILE 44 H -0.61 0.57 0.20 -0.55 8.25 7.86 3im9A1 ILE 44 HA -0.54 0.04 0.27 -0.75 4.18 3.20 3im9A1 ILE 44 HB -0.87 0.08 0.00 -0.04 1.89 1.06 3im9A1 ILE 44 HG12 -0.15 0.06 -0.15 -0.04 1.49 1.21 3im9A1 ILE 44 HG13 -0.22 -0.04 -0.23 -0.04 1.21 0.67 3im9A1 ILE 44 HG23 -0.33 0.04 -0.08 -0.04 0.93 0.52 3im9A1 ILE 44 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.83 3im9A1 LEU 45 H -0.39 0.17 -0.11 -0.55 8.37 7.50 3im9A1 LEU 45 HA -0.80 0.15 0.37 -0.75 4.35 3.31 3im9A1 LEU 45 HB2 -0.50 0.01 0.03 -0.04 1.64 1.14 3im9A1 LEU 45 HB3 -1.21 0.05 0.01 -0.04 1.64 0.44 3im9A1 LEU 45 HG -0.38 -0.03 0.05 -0.04 1.64 1.24 3im9A1 LEU 45 HD13 -0.66 0.03 -0.08 -0.04 0.93 0.18 3im9A1 LEU 45 HD23 -0.46 0.04 -0.07 -0.04 0.89 0.36 3im9A1 GLU 46 H -0.26 0.12 -0.25 -0.55 8.60 7.67 3im9A1 GLU 46 HA -0.10 0.09 0.43 -0.75 4.29 3.95 3im9A1 GLU 46 HB2 -0.08 0.05 0.11 -0.04 2.09 2.13 3im9A1 GLU 46 HB3 -0.06 0.12 0.14 -0.04 1.99 2.14 3im9A1 GLU 46 HG2 -0.00 0.04 0.08 -0.04 2.34 2.41 3im9A1 GLU 46 HG3 -0.01 0.09 0.02 -0.04 2.34 2.41 3im9A1 THR 47 H -0.13 0.50 -0.29 -0.55 8.28 7.82 3im9A1 THR 47 HA 0.02 -0.17 0.19 -0.75 4.39 3.68 3im9A1 THR 47 HB 0.11 0.17 0.11 -0.04 4.32 4.67 3im9A1 THR 47 HG23 0.10 -0.03 -0.16 -0.04 1.22 1.09 3im9A1 MET 48 H -0.23 0.52 -0.14 -0.55 8.47 8.08 3im9A1 MET 48 HA -0.01 -0.01 0.43 -0.75 4.52 4.18 3im9A1 MET 48 HB2 -0.53 0.04 0.15 -0.04 2.15 1.77 3im9A1 MET 48 HB3 -0.02 0.20 0.03 -0.04 2.03 2.19 3im9A1 MET 48 HG2 -0.03 -0.08 0.02 -0.04 2.63 2.51 3im9A1 MET 48 HG3 -0.11 0.06 0.06 -0.04 2.56 2.52 3im9A1 MET 48 HE3 -0.01 0.07 -0.06 -0.04 2.10 2.05 3im9A1 PHE 49 H -0.16 0.52 -0.06 -0.55 8.34 8.08 3im9A1 PHE 49 HA -0.05 0.02 0.47 -0.75 4.62 4.31 3im9A1 PHE 49 HB2 -0.05 -0.03 0.07 -0.04 3.15 3.10 3im9A1 PHE 49 HB3 -0.03 -0.01 -0.01 -0.04 3.06 2.97 3im9A1 PHE 49 HD2 -0.10 0.03 -0.24 -0.04 7.28 6.94 3im9A1 PHE 49 HE2 -0.37 -0.00 -0.12 -0.04 7.38 6.85 3im9A1 PHE 49 HZ -0.44 -0.05 -0.07 -0.04 7.32 6.72 3im9A1 THR 50 H 0.07 0.41 0.17 -0.55 8.28 8.38 3im9A1 THR 50 HA 0.06 0.25 0.89 -0.75 4.39 4.84 3im9A1 THR 50 HB 0.04 0.01 0.01 -0.04 4.32 4.35 3im9A1 THR 50 HG23 0.08 0.01 -0.16 -0.04 1.22 1.11 3im9A1 ASP 51 H 0.02 0.53 0.16 -0.55 8.40 8.57 3im9A1 ASP 51 HA 0.02 -0.10 0.29 -0.75 4.63 4.09 3im9A1 ASP 51 HB2 0.03 0.35 0.03 -0.04 2.71 3.07 3im9A1 ASP 51 HB3 0.03 0.15 0.04 -0.04 2.70 2.88 3im9A1 GLU 52 H 0.02 0.08 -0.08 -0.55 8.60 8.07 3im9A1 GLU 52 HA 0.02 0.22 0.24 -0.75 4.29 4.01 3im9A1 GLU 52 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 3im9A1 GLU 52 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 3im9A1 GLU 52 HG2 0.02 -0.14 0.02 -0.04 2.34 2.20 3im9A1 GLU 52 HG3 0.01 0.07 -0.28 -0.04 2.34 2.10 3im9A1 GLU 53 H 0.02 -0.06 -0.27 -0.55 8.60 7.74 3im9A1 GLU 53 HA 0.01 0.24 0.65 -0.75 4.29 4.44 3im9A1 GLU 53 HB2 0.01 -0.11 0.00 -0.04 2.09 1.95 3im9A1 GLU 53 HB3 0.00 0.08 0.10 -0.04 1.99 2.13 3im9A1 GLU 53 HG2 0.01 0.11 -0.04 -0.04 2.34 2.37 3im9A1 GLU 53 HG3 0.02 -0.12 -0.05 -0.04 2.34 2.14 3im9A1 GLY 54 H 0.01 0.49 -0.37 -0.55 8.43 8.01 3im9A1 GLY 54 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 3im9A1 GLY 54 HA3 0.01 0.13 0.43 -0.51 4.01 4.06 3im9A1 LYS 55 H 0.01 -0.01 -0.23 -0.55 8.42 7.63 3im9A1 LYS 55 HA -0.01 0.30 0.86 -0.75 4.32 4.71 3im9A1 LYS 55 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 3im9A1 LYS 55 HB3 -0.03 0.17 -0.13 -0.04 1.79 1.77 3im9A1 LYS 55 HG2 0.01 -0.13 -0.12 -0.04 1.46 1.17 3im9A1 LYS 55 HG3 -0.01 -0.00 -0.26 -0.04 1.46 1.15 3im9A1 LYS 55 HD2 -0.12 0.02 -0.06 -0.04 1.69 1.50 3im9A1 LYS 55 HD3 -0.03 0.08 -0.06 -0.04 1.68 1.63 3im9A1 LYS 55 HE2 0.12 -0.02 -0.10 -0.04 2.99 2.95 3im9A1 LYS 55 HE3 0.04 0.04 -0.05 -0.04 2.99 2.98 3im9A1 LEU 56 H 0.01 0.12 -0.10 -0.55 8.37 7.86 3im9A1 LEU 56 HA 0.03 0.07 0.24 -0.75 4.35 3.93 3im9A1 LEU 56 HB2 0.03 0.19 0.06 -0.04 1.64 1.87 3im9A1 LEU 56 HB3 0.02 -0.00 -0.01 -0.04 1.64 1.61 3im9A1 LEU 56 HG 0.03 -0.04 -0.31 -0.04 1.64 1.28 3im9A1 LEU 56 HD13 0.04 0.00 -0.17 -0.04 0.93 0.76 3im9A1 LEU 56 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 3im9A1 GLY 57 H 0.01 0.12 -0.37 -0.55 8.43 7.65 3im9A1 GLY 57 HA2 0.02 0.05 0.35 -0.51 4.01 3.92 3im9A1 GLY 57 HA3 0.02 0.07 0.22 -0.51 4.01 3.81 3im9A1 GLU 58 H -0.02 0.43 -0.48 -0.55 8.60 7.99 3im9A1 GLU 58 HA 0.01 0.12 0.64 -0.75 4.29 4.30 3im9A1 GLU 58 HB2 -0.06 0.07 0.16 -0.04 2.09 2.22 3im9A1 GLU 58 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.97 3im9A1 GLU 58 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 3im9A1 GLU 58 HG3 -0.01 -0.10 -0.05 -0.04 2.34 2.14 3im9A1 THR 59 H 0.02 0.23 0.19 -0.55 8.28 8.18 3im9A1 THR 59 HA -0.02 -0.04 0.17 -0.75 4.39 3.74 3im9A1 THR 59 HB 0.04 0.07 0.19 -0.04 4.32 4.57 3im9A1 THR 59 HG23 -0.10 0.03 0.03 -0.04 1.22 1.15 3im9A1 GLU 60 H -0.07 0.12 -0.30 -0.55 8.60 7.80 3im9A1 GLU 60 HA -0.11 -0.02 0.30 -0.75 4.29 3.71 3im9A1 GLU 60 HB2 -0.15 0.06 -0.03 -0.04 2.09 1.94 3im9A1 GLU 60 HB3 -0.10 0.09 -0.22 -0.04 1.99 1.71 3im9A1 GLU 60 HG2 -0.21 0.00 -0.15 -0.04 2.34 1.95 3im9A1 GLU 60 HG3 -0.16 0.05 -0.08 -0.04 2.34 2.11 3im9A1 ASN 61 H -0.13 0.48 -0.13 -0.55 8.53 8.21 3im9A1 ASN 61 HA -0.19 0.13 0.83 -0.75 4.76 4.78 3im9A1 ASN 61 HB2 -0.08 0.26 0.09 -0.04 2.88 3.11 3im9A1 ASN 61 HB3 -0.05 -0.13 -0.02 -0.04 2.79 2.55 3im9A1 ASN 61 HD21 -0.20 -0.04 -0.02 -0.04 7.03 6.72 3im9A1 ASN 61 HD22 -0.12 0.46 0.12 -0.04 7.74 8.15 3im9A1 THR 62 H -0.03 0.32 -0.10 -0.55 8.28 7.92 3im9A1 THR 62 HA 0.04 0.06 0.19 -0.75 4.39 3.92 3im9A1 THR 62 HB 0.01 -0.06 -0.10 -0.04 4.32 4.12 3im9A1 THR 62 HG23 0.03 -0.04 -0.04 -0.04 1.22 1.14 3im9A1 GLN 63 H -0.03 0.60 -0.18 -0.55 8.47 8.32 3im9A1 GLN 63 HA -0.00 -0.08 0.42 -0.75 4.36 3.94 3im9A1 GLN 63 HB2 -0.08 0.22 0.06 -0.04 2.15 2.32 3im9A1 GLN 63 HB3 -0.09 -0.06 -0.02 -0.04 2.02 1.80 3im9A1 GLN 63 HG2 -0.05 -0.17 0.06 -0.04 2.40 2.20 3im9A1 GLN 63 HG3 -0.08 0.13 0.12 -0.04 2.39 2.52 3im9A1 GLN 63 HE21 -0.29 0.06 -0.17 -0.04 6.97 6.53 3im9A1 GLN 63 HE22 -0.21 -0.07 -0.02 -0.04 7.69 7.35 3im9A1 PRO 64 HA -0.01 0.02 0.46 -0.51 4.44 4.41 3im9A1 PRO 64 HB2 0.09 -0.02 -0.02 -0.04 2.28 2.29 3im9A1 PRO 64 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 3im9A1 PRO 64 HG2 0.25 0.12 0.08 -0.04 2.03 2.44 3im9A1 PRO 64 HG3 0.16 0.10 0.12 -0.04 2.03 2.36 3im9A1 PRO 64 HD2 -0.00 -0.00 -0.39 -0.04 3.68 3.25 3im9A1 PRO 64 HD3 -0.03 0.14 -0.17 -0.04 3.65 3.55 3im9A1 ALA 65 H 0.08 0.50 -0.37 -0.55 8.40 8.08 3im9A1 ALA 65 HA 0.05 0.00 0.36 -0.75 4.34 3.99 3im9A1 ALA 65 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 3im9A1 LEU 66 H 0.07 0.66 -0.08 -0.55 8.37 8.47 3im9A1 LEU 66 HA 0.14 -0.01 0.40 -0.75 4.35 4.12 3im9A1 LEU 66 HB2 0.06 0.10 0.12 -0.04 1.64 1.88 3im9A1 LEU 66 HB3 0.08 0.05 -0.09 -0.04 1.64 1.64 3im9A1 LEU 66 HG 0.07 0.04 -0.02 -0.04 1.64 1.69 3im9A1 LEU 66 HD13 0.05 -0.07 -0.30 -0.04 0.93 0.58 3im9A1 LEU 66 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 3im9A1 LEU 67 H 0.06 0.59 -0.07 -0.55 8.37 8.41 3im9A1 LEU 67 HA 0.06 0.01 0.50 -0.75 4.35 4.17 3im9A1 LEU 67 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 3im9A1 LEU 67 HB3 0.04 0.08 0.03 -0.04 1.64 1.75 3im9A1 LEU 67 HG 0.19 -0.03 -0.21 -0.04 1.64 1.54 3im9A1 LEU 67 HD13 0.00 0.00 -0.24 -0.04 0.93 0.66 3im9A1 LEU 67 HD23 -0.22 0.01 -0.29 -0.04 0.89 0.35 3im9A1 THR 68 H 0.15 0.61 -0.31 -0.55 8.28 8.18 3im9A1 THR 68 HA 0.29 0.01 0.30 -0.75 4.39 4.24 3im9A1 THR 68 HB 0.09 0.12 0.14 -0.04 4.32 4.63 3im9A1 THR 68 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 3im9A1 HIS 69 H 0.19 0.58 -0.09 -0.55 8.41 8.55 3im9A1 HIS 69 HA 0.05 -0.02 0.32 -0.75 4.63 4.22 3im9A1 HIS 69 HB2 0.06 0.09 0.10 -0.04 3.26 3.48 3im9A1 HIS 69 HB3 0.07 0.08 0.20 -0.04 3.20 3.51 3im9A1 HIS 69 HD2 0.06 -0.06 0.07 -0.04 6.97 6.99 3im9A1 HIS 69 HE1 0.05 0.01 0.04 -0.04 7.75 7.80 3im9A1 SER 70 H 0.11 0.64 -0.04 -0.55 8.46 8.62 3im9A1 SER 70 HA 0.02 0.00 0.23 -0.75 4.49 3.99 3im9A1 SER 70 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 3im9A1 SER 70 HB3 0.13 -0.02 0.03 -0.04 3.93 4.04 3im9A1 SER 71 H 0.04 0.59 -0.25 -0.55 8.46 8.29 3im9A1 SER 71 HA -0.04 0.05 0.40 -0.75 4.49 4.15 3im9A1 SER 71 HB2 -0.15 0.07 0.08 -0.04 3.95 3.91 3im9A1 SER 71 HB3 -0.18 -0.08 -0.01 -0.04 3.93 3.61 3im9A1 ALA 72 H -0.02 0.59 -0.20 -0.55 8.40 8.23 3im9A1 ALA 72 HA -0.08 0.02 0.57 -0.75 4.34 4.09 3im9A1 ALA 72 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 3im9A1 LEU 73 H 0.07 0.60 -0.10 -0.55 8.37 8.40 3im9A1 LEU 73 HA 0.05 -0.05 0.38 -0.75 4.35 3.97 3im9A1 LEU 73 HB2 0.02 0.15 0.02 -0.04 1.64 1.79 3im9A1 LEU 73 HB3 0.00 -0.03 -0.16 -0.04 1.64 1.41 3im9A1 LEU 73 HG 0.12 0.07 -0.02 -0.04 1.64 1.76 3im9A1 LEU 73 HD13 -0.18 0.03 -0.19 -0.04 0.93 0.56 3im9A1 LEU 73 HD23 0.08 -0.03 -0.30 -0.04 0.89 0.61 3im9A1 LEU 74 H 0.05 0.58 -0.17 -0.55 8.37 8.28 3im9A1 LEU 74 HA 0.02 0.02 0.45 -0.75 4.35 4.08 3im9A1 LEU 74 HB2 0.17 0.05 0.10 -0.04 1.64 1.91 3im9A1 LEU 74 HB3 0.04 0.03 0.15 -0.04 1.64 1.81 3im9A1 LEU 74 HG 0.07 0.05 -0.11 -0.04 1.64 1.60 3im9A1 LEU 74 HD13 0.17 -0.01 -0.00 -0.04 0.93 1.05 3im9A1 LEU 74 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.88 3im9A1 ALA 75 H -0.01 0.42 -0.36 -0.55 8.40 7.90 3im9A1 ALA 75 HA 0.01 0.05 0.24 -0.75 4.34 3.88 3im9A1 ALA 75 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 3im9A1 ALA 76 H 0.02 0.32 -0.52 -0.55 8.40 7.68 3im9A1 ALA 76 HA 0.03 -0.06 0.42 -0.75 4.34 3.97 3im9A1 ALA 76 HB3 0.04 -0.04 0.05 -0.04 1.41 1.42 3im9A1 LEU 77 H 0.02 0.38 -0.25 -0.55 8.37 7.97 3im9A1 LEU 77 HA 0.12 -0.00 0.63 -0.75 4.35 4.34 3im9A1 LEU 77 HB2 -0.05 0.13 0.11 -0.04 1.64 1.79 3im9A1 LEU 77 HB3 -0.12 0.01 -0.12 -0.04 1.64 1.37 3im9A1 LEU 77 HG -0.03 0.09 -0.03 -0.04 1.64 1.62 3im9A1 LEU 77 HD13 -0.23 -0.04 -0.12 -0.04 0.93 0.50 3im9A1 LEU 77 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 3im9A1 LYS 78 H 0.26 0.14 0.12 -0.55 8.42 8.39 3im9A1 LYS 78 HA 0.11 0.12 0.76 -0.75 4.32 4.56 3im9A1 LYS 78 HB2 0.14 0.03 0.09 -0.04 1.87 2.09 3im9A1 LYS 78 HB3 0.09 0.02 -0.05 -0.04 1.79 1.81 3im9A1 LYS 78 HG2 0.06 -0.01 -0.02 -0.04 1.46 1.46 3im9A1 LYS 78 HG3 0.08 0.05 -0.05 -0.04 1.46 1.50 3im9A1 LYS 78 HD2 0.04 0.08 0.01 -0.04 1.69 1.79 3im9A1 LYS 78 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 3im9A1 LYS 78 HE2 0.05 0.01 0.04 -0.04 2.99 3.05 3im9A1 LYS 78 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 3im9A1 ASN 79 H 0.11 0.13 0.12 -0.55 8.53 8.34 3im9A1 ASN 79 HA 0.10 0.05 0.26 -0.75 4.76 4.42 3im9A1 ASN 79 HB2 0.10 0.13 -0.19 -0.04 2.88 2.87 3im9A1 ASN 79 HB3 0.08 -0.00 0.15 -0.04 2.79 2.99 3im9A1 ASN 79 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 3im9A1 ASN 79 HD22 0.02 0.07 -0.10 -0.04 7.74 7.69 3im9A1 LEU 80 H 0.13 0.16 -0.26 -0.55 8.37 7.85 3im9A1 LEU 80 HA 0.21 0.10 0.68 -0.75 4.35 4.58 3im9A1 LEU 80 HB2 -0.02 0.03 -0.17 -0.04 1.64 1.43 3im9A1 LEU 80 HB3 -0.02 0.03 0.02 -0.04 1.64 1.64 3im9A1 LEU 80 HG -0.19 -0.03 -0.12 -0.04 1.64 1.26 3im9A1 LEU 80 HD13 -0.68 -0.00 -0.07 -0.04 0.93 0.13 3im9A1 LEU 80 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.62 3im9A1 ASN 81 H 0.07 0.16 -0.14 -0.55 8.53 8.07 3im9A1 ASN 81 HA -0.06 0.19 0.63 -0.75 4.76 4.77 3im9A1 ASN 81 HB2 0.04 -0.01 0.08 -0.04 2.88 2.96 3im9A1 ASN 81 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 3im9A1 ASN 81 HD21 0.05 -0.07 -0.20 -0.04 7.03 6.77 3im9A1 ASN 81 HD22 0.02 0.16 -0.26 -0.04 7.74 7.62 3im9A1 PRO 82 HA -0.21 0.04 0.58 -0.51 4.44 4.34 3im9A1 PRO 82 HB2 -0.57 0.10 -0.07 -0.04 2.28 1.70 3im9A1 PRO 82 HB3 -0.28 -0.09 0.02 -0.04 2.02 1.63 3im9A1 PRO 82 HG2 -1.58 0.06 -0.08 -0.04 2.03 0.39 3im9A1 PRO 82 HG3 -0.41 0.01 -0.08 -0.04 2.03 1.51 3im9A1 PRO 82 HD2 -0.25 0.23 -0.04 -0.04 3.68 3.58 3im9A1 PRO 82 HD3 -0.18 -0.01 -0.38 -0.04 3.65 3.04 3im9A1 ASP 83 H -0.16 0.45 0.42 -0.55 8.40 8.56 3im9A1 ASP 83 HA -0.38 0.15 0.79 -0.75 4.63 4.44 3im9A1 ASP 83 HB2 -0.08 0.01 0.22 -0.04 2.71 2.82 3im9A1 ASP 83 HB3 -0.63 -0.00 0.14 -0.04 2.70 2.17 3im9A1 PHE 84 H -0.04 0.30 0.31 -0.55 8.34 8.35 3im9A1 PHE 84 HA 0.28 0.27 0.78 -0.75 4.62 5.20 3im9A1 PHE 84 HB2 0.07 -0.10 -0.14 -0.04 3.15 2.95 3im9A1 PHE 84 HB3 0.19 -0.03 0.03 -0.04 3.06 3.22 3im9A1 PHE 84 HD2 0.12 -0.05 -0.13 -0.04 7.28 7.18 3im9A1 PHE 84 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 3im9A1 PHE 84 HZ -0.16 0.04 -0.02 -0.04 7.32 7.13 3im9A1 THR 85 H 0.41 0.55 0.36 -0.55 8.28 9.06 3im9A1 THR 85 HA 0.21 0.24 0.77 -0.75 4.39 4.85 3im9A1 THR 85 HB 0.51 0.05 -0.17 -0.04 4.32 4.66 3im9A1 THR 85 HG23 0.31 0.02 -0.15 -0.04 1.22 1.36 3im9A1 MET 86 H 0.19 0.55 0.34 -0.55 8.47 9.00 3im9A1 MET 86 HA 0.15 0.08 0.41 -0.75 4.52 4.40 3im9A1 MET 86 HB2 0.09 0.03 0.09 -0.04 2.15 2.31 3im9A1 MET 86 HB3 0.09 0.07 0.01 -0.04 2.03 2.17 3im9A1 MET 86 HG2 0.16 0.01 -0.21 -0.04 2.63 2.55 3im9A1 MET 86 HG3 0.19 -0.10 -0.31 -0.04 2.56 2.30 3im9A1 MET 86 HE3 -0.14 -0.01 -0.19 -0.04 2.10 1.72 3im9A1 GLY 87 H 0.15 0.30 0.11 -0.55 8.43 8.44 3im9A1 GLY 87 HA2 0.27 0.04 0.54 -0.51 4.01 4.35 3im9A1 GLY 87 HA3 0.28 0.11 -0.20 -0.51 4.01 3.69 3im9A1 HIS 88 H 0.24 0.60 0.14 -0.55 8.41 8.84 3im9A1 HIS 88 HA 0.08 0.14 0.46 -0.75 4.63 4.56 3im9A1 HIS 88 HB2 -0.13 0.06 0.01 -0.04 3.26 3.17 3im9A1 HIS 88 HB3 -0.05 -0.15 0.19 -0.04 3.20 3.15 3im9A1 HIS 88 HD2 -0.72 0.06 -0.08 -0.04 6.97 6.18 3im9A1 HIS 88 HE1 -0.06 0.03 -0.06 -0.04 7.75 7.61 3im9A1 SER 89 H -0.09 0.29 0.20 -0.55 8.46 8.32 3im9A1 SER 89 HA 0.05 0.16 0.35 -0.75 4.49 4.30 3im9A1 SER 89 HB2 -0.03 0.07 -0.05 -0.04 3.95 3.90 3im9A1 SER 89 HB3 0.21 -0.03 0.01 -0.04 3.93 4.07 3im9A1 LEU 90 H 0.14 0.10 0.28 -0.55 8.37 8.35 3im9A1 LEU 90 HA 0.23 0.09 0.50 -0.75 4.35 4.42 3im9A1 LEU 90 HB2 0.05 0.01 0.18 -0.04 1.64 1.83 3im9A1 LEU 90 HB3 0.10 -0.09 0.21 -0.04 1.64 1.81 3im9A1 LEU 90 HG 0.02 -0.02 0.06 -0.04 1.64 1.66 3im9A1 LEU 90 HD13 0.08 0.00 -0.31 -0.04 0.93 0.66 3im9A1 LEU 90 HD23 -0.02 0.02 0.03 -0.04 0.89 0.87 3im9A1 GLY 91 H 0.16 0.48 -0.45 -0.55 8.43 8.08 3im9A1 GLY 91 HA2 0.16 0.11 0.21 -0.51 4.01 3.98 3im9A1 GLY 91 HA3 0.21 0.14 -0.05 -0.51 4.01 3.79 3im9A1 GLU 92 H 0.11 0.40 -0.91 -0.55 8.60 7.66 3im9A1 GLU 92 HA 0.07 -0.01 0.36 -0.75 4.29 3.96 3im9A1 GLU 92 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 3im9A1 GLU 92 HB3 -0.14 0.13 -0.02 -0.04 1.99 1.92 3im9A1 GLU 92 HG2 -0.18 0.04 -0.14 -0.04 2.34 2.01 3im9A1 GLU 92 HG3 -0.04 -0.01 0.00 -0.04 2.34 2.25 3im9A1 TYR 93 H 0.20 0.55 -0.26 -0.55 8.29 8.22 3im9A1 TYR 93 HA -0.04 0.04 0.49 -0.75 4.56 4.29 3im9A1 TYR 93 HB2 -0.03 0.16 0.08 -0.04 3.06 3.23 3im9A1 TYR 93 HB3 -0.08 -0.03 -0.04 -0.04 2.98 2.79 3im9A1 TYR 93 HD2 -0.03 0.03 0.04 -0.04 7.15 7.15 3im9A1 TYR 93 HE2 0.17 0.02 -0.08 -0.04 6.85 6.92 3im9A1 SER 94 H 0.00 0.25 -0.23 -0.55 8.46 7.93 3im9A1 SER 94 HA -0.25 0.04 0.54 -0.75 4.49 4.07 3im9A1 SER 94 HB2 -0.39 0.18 0.08 -0.04 3.95 3.78 3im9A1 SER 94 HB3 -1.27 0.03 -0.03 -0.04 3.93 2.61 3im9A1 SER 95 H -0.03 0.36 -0.34 -0.55 8.46 7.90 3im9A1 SER 95 HA 0.23 0.08 0.36 -0.75 4.49 4.40 3im9A1 SER 95 HB2 0.08 0.20 0.04 -0.04 3.95 4.23 3im9A1 SER 95 HB3 0.14 -0.00 -0.19 -0.04 3.93 3.84 3im9A1 LEU 96 H -0.08 0.34 -0.31 -0.55 8.37 7.77 3im9A1 LEU 96 HA -0.09 0.04 0.35 -0.75 4.35 3.89 3im9A1 LEU 96 HB2 -0.13 0.11 0.07 -0.04 1.64 1.64 3im9A1 LEU 96 HB3 -0.18 -0.06 -0.06 -0.04 1.64 1.29 3im9A1 LEU 96 HG -0.19 0.24 0.01 -0.04 1.64 1.66 3im9A1 LEU 96 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.63 3im9A1 LEU 96 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.68 3im9A1 VAL 97 H -0.11 0.48 -0.21 -0.55 8.24 7.85 3im9A1 VAL 97 HA -0.07 0.32 0.52 -0.75 4.13 4.14 3im9A1 VAL 97 HB -0.09 0.12 0.13 -0.04 2.12 2.24 3im9A1 VAL 97 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.86 3im9A1 VAL 97 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.75 3im9A1 ALA 98 H -0.08 0.47 -0.23 -0.55 8.40 8.01 3im9A1 ALA 98 HA 0.10 0.02 0.27 -0.75 4.34 3.98 3im9A1 ALA 98 HB3 0.30 0.02 0.05 -0.04 1.41 1.73 3im9A1 ALA 99 H -0.10 0.36 -0.37 -0.55 8.40 7.75 3im9A1 ALA 99 HA -0.82 0.13 0.42 -0.75 4.34 3.31 3im9A1 ALA 99 HB3 -0.49 -0.04 0.09 -0.04 1.41 0.92 3im9A1 ASP 100 H -0.08 0.44 -0.54 -0.55 8.40 7.67 3im9A1 ASP 100 HA -0.06 0.06 0.23 -0.75 4.63 4.10 3im9A1 ASP 100 HB2 -0.07 0.13 -0.26 -0.04 2.71 2.47 3im9A1 ASP 100 HB3 -0.04 -0.07 0.17 -0.04 2.70 2.73 3im9A1 VAL 101 H -0.12 0.18 -0.35 -0.55 8.24 7.40 3im9A1 VAL 101 HA -0.05 0.23 0.56 -0.75 4.13 4.12 3im9A1 VAL 101 HB -0.11 -0.10 0.05 -0.04 2.12 1.92 3im9A1 VAL 101 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 3im9A1 VAL 101 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.74 3im9A1 LEU 102 H -0.17 0.42 -0.15 -0.55 8.37 7.92 3im9A1 LEU 102 HA -0.31 0.26 0.82 -0.75 4.35 4.36 3im9A1 LEU 102 HB2 -0.29 -0.07 -0.18 -0.04 1.64 1.06 3im9A1 LEU 102 HB3 -0.37 -0.02 -0.08 -0.04 1.64 1.13 3im9A1 LEU 102 HG -0.80 -0.03 -0.37 -0.04 1.64 0.40 3im9A1 LEU 102 HD13 -0.55 -0.02 -0.12 -0.04 0.93 0.19 3im9A1 LEU 102 HD23 -1.53 0.06 -0.05 -0.04 0.89 -0.67 3im9A1 SER 103 H -0.14 0.15 0.09 -0.55 8.46 8.00 3im9A1 SER 103 HA -0.03 0.25 0.63 -0.75 4.49 4.60 3im9A1 SER 103 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 3im9A1 SER 103 HB3 -0.03 0.16 0.11 -0.04 3.93 4.13 3im9A1 PHE 104 H 0.13 0.24 0.14 -0.55 8.34 8.30 3im9A1 PHE 104 HA -0.08 0.11 0.23 -0.75 4.62 4.12 3im9A1 PHE 104 HB2 -0.04 0.11 0.08 -0.04 3.15 3.26 3im9A1 PHE 104 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.07 3im9A1 PHE 104 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.09 3im9A1 PHE 104 HE2 -0.03 0.01 -0.24 -0.04 7.38 7.08 3im9A1 PHE 104 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 3im9A1 GLU 105 H 0.03 0.12 -0.12 -0.55 8.60 8.08 3im9A1 GLU 105 HA -0.26 0.08 0.31 -0.75 4.29 3.68 3im9A1 GLU 105 HB2 0.01 -0.05 0.07 -0.04 2.09 2.07 3im9A1 GLU 105 HB3 -0.01 0.08 -0.06 -0.04 1.99 1.96 3im9A1 GLU 105 HG2 0.04 0.07 0.01 -0.04 2.34 2.42 3im9A1 GLU 105 HG3 0.12 -0.06 0.02 -0.04 2.34 2.38 3im9A1 ASP 106 H -0.14 0.04 -0.34 -0.55 8.40 7.42 3im9A1 ASP 106 HA -0.17 0.11 0.30 -0.75 4.63 4.12 3im9A1 ASP 106 HB2 -0.25 0.02 0.09 -0.04 2.71 2.52 3im9A1 ASP 106 HB3 -0.42 0.06 -0.06 -0.04 2.70 2.24 3im9A1 ALA 107 H -0.33 0.68 -0.14 -0.55 8.40 8.07 3im9A1 ALA 107 HA -0.34 0.01 0.38 -0.75 4.34 3.63 3im9A1 ALA 107 HB3 -0.22 0.01 -0.02 -0.04 1.41 1.14 3im9A1 VAL 108 H -0.56 0.60 -0.26 -0.55 8.24 7.47 3im9A1 VAL 108 HA -0.30 -0.03 0.24 -0.75 4.13 3.28 3im9A1 VAL 108 HB -1.19 0.06 0.03 -0.04 2.12 0.98 3im9A1 VAL 108 HG13 -0.29 0.05 -0.03 -0.04 0.97 0.65 3im9A1 VAL 108 HG23 -0.12 -0.03 0.04 -0.04 0.95 0.80 3im9A1 LYS 109 H -0.27 0.42 -0.25 -0.55 8.42 7.76 3im9A1 LYS 109 HA -0.02 0.01 0.45 -0.75 4.32 4.01 3im9A1 LYS 109 HB2 -0.21 0.15 0.15 -0.04 1.87 1.91 3im9A1 LYS 109 HB3 0.24 -0.03 0.03 -0.04 1.79 1.98 3im9A1 LYS 109 HG2 0.06 -0.02 0.01 -0.04 1.46 1.48 3im9A1 LYS 109 HG3 -0.06 0.08 0.09 -0.04 1.46 1.53 3im9A1 LYS 109 HD2 0.17 -0.01 -0.05 -0.04 1.69 1.75 3im9A1 LYS 109 HD3 0.27 -0.01 -0.00 -0.04 1.68 1.90 3im9A1 LYS 109 HE2 0.07 0.04 0.01 -0.04 2.99 3.07 3im9A1 LYS 109 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 3im9A1 ILE 110 H -0.38 0.55 -0.14 -0.55 8.25 7.73 3im9A1 ILE 110 HA 0.12 0.05 0.29 -0.75 4.18 3.89 3im9A1 ILE 110 HB -0.31 0.03 0.12 -0.04 1.89 1.69 3im9A1 ILE 110 HG12 -0.33 -0.02 -0.05 -0.04 1.49 1.05 3im9A1 ILE 110 HG13 -1.19 0.08 -0.00 -0.04 1.21 0.06 3im9A1 ILE 110 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 3im9A1 ILE 110 HD13 -0.54 -0.02 -0.16 -0.04 0.88 0.13 3im9A1 VAL 111 H -0.23 0.67 -0.15 -0.55 8.24 7.98 3im9A1 VAL 111 HA -0.29 0.03 0.38 -0.75 4.13 3.49 3im9A1 VAL 111 HB -0.22 -0.13 -0.02 -0.04 2.12 1.71 3im9A1 VAL 111 HG13 -0.59 0.04 -0.02 -0.04 0.97 0.35 3im9A1 VAL 111 HG23 -0.13 0.04 -0.18 -0.04 0.95 0.64 3im9A1 ARG 112 H -0.08 0.56 -0.18 -0.55 8.46 8.20 3im9A1 ARG 112 HA -0.05 0.08 0.67 -0.75 4.34 4.29 3im9A1 ARG 112 HB2 0.03 -0.03 0.17 -0.04 1.90 2.03 3im9A1 ARG 112 HB3 -0.01 0.17 0.22 -0.04 1.80 2.14 3im9A1 ARG 112 HG2 0.06 -0.05 0.02 -0.04 1.67 1.66 3im9A1 ARG 112 HG3 -0.03 0.00 -0.23 -0.04 1.67 1.37 3im9A1 ARG 112 HD2 -0.06 -0.01 0.15 -0.04 3.22 3.26 3im9A1 ARG 112 HD3 0.12 0.00 0.11 -0.04 3.22 3.41 3im9A1 LYS 113 H -0.04 0.62 -0.10 -0.55 8.42 8.35 3im9A1 LYS 113 HA -0.13 0.01 0.53 -0.75 4.32 3.97 3im9A1 LYS 113 HB2 -0.53 0.05 0.11 -0.04 1.87 1.46 3im9A1 LYS 113 HB3 0.03 0.14 0.14 -0.04 1.79 2.05 3im9A1 LYS 113 HG2 -0.51 0.02 -0.03 -0.04 1.46 0.90 3im9A1 LYS 113 HG3 0.01 -0.06 -0.19 -0.04 1.46 1.18 3im9A1 LYS 113 HD2 -0.17 -0.01 -0.03 -0.04 1.69 1.44 3im9A1 LYS 113 HD3 -0.22 -0.06 0.07 -0.04 1.68 1.43 3im9A1 LYS 113 HE2 -0.69 0.02 0.01 -0.04 2.99 2.28 3im9A1 LYS 113 HE3 -1.11 0.03 -0.00 -0.04 2.99 1.86 3im9A1 ARG 114 H 0.02 0.63 -0.08 -0.55 8.46 8.48 3im9A1 ARG 114 HA -0.26 0.02 0.34 -0.75 4.34 3.68 3im9A1 ARG 114 HB2 -0.15 0.13 0.11 -0.04 1.90 1.94 3im9A1 ARG 114 HB3 -0.24 0.07 0.18 -0.04 1.80 1.77 3im9A1 ARG 114 HG2 -0.35 -0.07 -0.13 -0.04 1.67 1.07 3im9A1 ARG 114 HG3 -0.75 0.02 0.02 -0.04 1.67 0.92 3im9A1 ARG 114 HD2 -0.36 0.05 -0.06 -0.04 3.22 2.81 3im9A1 ARG 114 HD3 -0.32 -0.06 -0.03 -0.04 3.22 2.77 3im9A1 GLY 115 H -0.14 0.70 -0.19 -0.55 8.43 8.25 3im9A1 GLY 115 HA2 -0.20 -0.09 0.20 -0.51 4.01 3.41 3im9A1 GLY 115 HA3 -0.13 0.13 0.19 -0.51 4.01 3.69 3im9A1 GLN 116 H -0.10 0.61 -0.12 -0.55 8.47 8.32 3im9A1 GLN 116 HA -0.08 -0.06 0.44 -0.75 4.36 3.91 3im9A1 GLN 116 HB2 -0.09 0.12 0.19 -0.04 2.15 2.33 3im9A1 GLN 116 HB3 -0.07 -0.03 0.04 -0.04 2.02 1.92 3im9A1 GLN 116 HG2 -0.10 -0.10 0.04 -0.04 2.40 2.20 3im9A1 GLN 116 HG3 -0.10 0.23 0.13 -0.04 2.39 2.61 3im9A1 GLN 116 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 3im9A1 GLN 116 HE22 -0.08 -0.05 -0.02 -0.04 7.69 7.50 3im9A1 LEU 117 H -0.09 0.67 -0.12 -0.55 8.37 8.28 3im9A1 LEU 117 HA -0.05 0.04 0.25 -0.75 4.35 3.84 3im9A1 LEU 117 HB2 -0.08 0.10 0.13 -0.04 1.64 1.75 3im9A1 LEU 117 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.48 3im9A1 LEU 117 HG 0.00 -0.04 -0.02 -0.04 1.64 1.55 3im9A1 LEU 117 HD13 -0.05 0.06 -0.04 -0.04 0.93 0.86 3im9A1 LEU 117 HD23 0.17 -0.00 -0.16 -0.04 0.89 0.86 3im9A1 MET 118 H -0.16 0.61 -0.09 -0.55 8.47 8.28 3im9A1 MET 118 HA -0.03 0.04 0.45 -0.75 4.52 4.22 3im9A1 MET 118 HB2 -0.39 0.01 0.09 -0.04 2.15 1.82 3im9A1 MET 118 HB3 -0.89 -0.11 -0.04 -0.04 2.03 0.94 3im9A1 MET 118 HG2 -0.31 -0.02 0.01 -0.04 2.63 2.27 3im9A1 MET 118 HG3 -0.30 0.23 0.09 -0.04 2.56 2.53 3im9A1 MET 118 HE3 -1.11 -0.03 -0.02 -0.04 2.10 0.89 3im9A1 ALA 119 H -0.06 0.66 -0.13 -0.55 8.40 8.33 3im9A1 ALA 119 HA 0.16 -0.10 0.43 -0.75 4.34 4.07 3im9A1 ALA 119 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.46 3im9A1 GLN 120 H -0.01 0.37 -0.41 -0.55 8.47 7.88 3im9A1 GLN 120 HA 0.00 0.12 0.62 -0.75 4.36 4.34 3im9A1 GLN 120 HB2 -0.04 0.07 0.04 -0.04 2.15 2.18 3im9A1 GLN 120 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.98 3im9A1 GLN 120 HG2 -0.03 -0.05 -0.05 -0.04 2.40 2.24 3im9A1 GLN 120 HG3 -0.03 -0.01 -0.04 -0.04 2.39 2.27 3im9A1 GLN 120 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.81 3im9A1 GLN 120 HE22 -0.05 -0.06 0.01 -0.04 7.69 7.55 3im9A1 ALA 121 H 0.05 0.33 -0.34 -0.55 8.40 7.90 3im9A1 ALA 121 HA -0.19 0.01 0.14 -0.75 4.34 3.54 3im9A1 ALA 121 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 3im9A1 PHE 122 H 0.13 0.22 -0.12 -0.55 8.34 8.01 3im9A1 PHE 122 HA 0.00 0.21 0.91 -0.75 4.62 4.98 3im9A1 PHE 122 HB2 -0.03 -0.04 0.08 -0.04 3.15 3.12 3im9A1 PHE 122 HB3 -0.02 0.02 0.08 -0.04 3.06 3.10 3im9A1 PHE 122 HD2 0.00 -0.02 -0.04 -0.04 7.28 7.19 3im9A1 PHE 122 HE2 0.00 -0.04 -0.11 -0.04 7.38 7.20 3im9A1 PHE 122 HZ -0.02 0.13 0.04 -0.04 7.32 7.42 3im9A1 PRO 123 HA 0.04 0.07 0.59 -0.51 4.44 4.63 3im9A1 PRO 123 HB2 0.05 0.09 -0.03 -0.04 2.28 2.35 3im9A1 PRO 123 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 3im9A1 PRO 123 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 3im9A1 PRO 123 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 3im9A1 PRO 123 HD2 0.23 0.03 0.22 -0.04 3.68 4.11 3im9A1 PRO 123 HD3 0.08 0.22 0.25 -0.04 3.65 4.16 3im9A1 THR 124 H 0.03 0.08 0.22 -0.55 8.28 8.05 3im9A1 THR 124 HA 0.01 0.10 0.46 -0.75 4.39 4.21 3im9A1 THR 124 HB 0.01 -0.02 0.14 -0.04 4.32 4.42 3im9A1 THR 124 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 3im9A1 GLY 125 H -0.01 0.19 0.24 -0.55 8.43 8.30 3im9A1 GLY 125 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.81 3im9A1 GLY 125 HA3 -0.00 0.20 0.54 -0.51 4.01 4.24 3im9A1 VAL 126 H 0.01 0.47 -0.08 -0.55 8.24 8.09 3im9A1 VAL 126 HA 0.01 0.05 0.61 -0.75 4.13 4.04 3im9A1 VAL 126 HB 0.06 0.11 0.13 -0.04 2.12 2.37 3im9A1 VAL 126 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.80 3im9A1 VAL 126 HG23 0.08 0.02 -0.04 -0.04 0.95 0.97 3im9A1 GLY 127 H -0.12 0.27 0.15 -0.55 8.43 8.19 3im9A1 GLY 127 HA2 -0.23 0.16 1.01 -0.51 4.01 4.44 3im9A1 GLY 127 HA3 -0.36 -0.02 0.30 -0.51 4.01 3.42 3im9A1 SER 128 H -0.18 0.62 0.20 -0.55 8.46 8.56 3im9A1 SER 128 HA -0.20 0.19 0.44 -0.75 4.49 4.16 3im9A1 SER 128 HB2 -0.09 0.05 -0.39 -0.04 3.95 3.47 3im9A1 SER 128 HB3 -0.08 -0.05 -0.13 -0.04 3.93 3.63 3im9A1 MET 129 H -0.09 0.30 0.26 -0.55 8.47 8.39 3im9A1 MET 129 HA -0.05 0.26 0.95 -0.75 4.52 4.93 3im9A1 MET 129 HB2 -0.03 -0.10 -0.01 -0.04 2.15 1.97 3im9A1 MET 129 HB3 0.00 0.06 0.09 -0.04 2.03 2.14 3im9A1 MET 129 HG2 -0.05 0.11 0.01 -0.04 2.63 2.66 3im9A1 MET 129 HG3 -0.20 0.00 -0.35 -0.04 2.56 1.98 3im9A1 MET 129 HE3 0.16 0.05 -0.17 -0.04 2.10 2.10 3im9A1 ALA 130 H -0.01 0.59 0.33 -0.55 8.40 8.76 3im9A1 ALA 130 HA -0.01 0.17 0.82 -0.75 4.34 4.56 3im9A1 ALA 130 HB3 -0.02 0.01 -0.23 -0.04 1.41 1.13 3im9A1 ALA 131 H -0.00 0.68 0.26 -0.55 8.40 8.79 3im9A1 ALA 131 HA 0.01 0.04 0.80 -0.75 4.34 4.44 3im9A1 ALA 131 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 3im9A1 VAL 132 H 0.01 0.73 0.39 -0.55 8.24 8.82 3im9A1 VAL 132 HA -0.00 0.16 0.84 -0.75 4.13 4.37 3im9A1 VAL 132 HB -0.00 0.01 0.21 -0.04 2.12 2.31 3im9A1 VAL 132 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3im9A1 VAL 132 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 3im9A1 LEU 133 H 0.00 0.52 0.29 -0.55 8.37 8.63 3im9A1 LEU 133 HA 0.01 0.36 0.99 -0.75 4.35 4.96 3im9A1 LEU 133 HB2 0.00 -0.08 0.12 -0.04 1.64 1.64 3im9A1 LEU 133 HB3 0.01 0.05 0.07 -0.04 1.64 1.72 3im9A1 LEU 133 HG 0.00 0.13 -0.13 -0.04 1.64 1.60 3im9A1 LEU 133 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 3im9A1 LEU 133 HD23 0.00 0.00 -0.17 -0.04 0.89 0.68 3im9A1 GLY 134 H 0.01 0.52 0.37 -0.55 8.43 8.79 3im9A1 GLY 134 HA2 0.01 0.05 0.39 -0.51 4.01 3.96 3im9A1 GLY 134 HA3 0.01 0.05 0.65 -0.51 4.01 4.21 3im9A1 LEU 135 H 0.01 0.12 -0.18 -0.55 8.37 7.77 3im9A1 LEU 135 HA 0.01 0.30 1.06 -0.75 4.35 4.96 3im9A1 LEU 135 HB2 -0.01 -0.06 -0.16 -0.04 1.64 1.37 3im9A1 LEU 135 HB3 -0.01 -0.01 -0.15 -0.04 1.64 1.43 3im9A1 LEU 135 HG -0.00 -0.03 -0.40 -0.04 1.64 1.16 3im9A1 LEU 135 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.60 3im9A1 LEU 135 HD23 -0.00 0.05 -0.15 -0.04 0.89 0.75 3im9A1 ASP 136 H 0.02 0.20 0.14 -0.55 8.40 8.21 3im9A1 ASP 136 HA 0.07 0.08 0.51 -0.75 4.63 4.52 3im9A1 ASP 136 HB2 0.03 0.04 0.16 -0.04 2.71 2.89 3im9A1 ASP 136 HB3 0.07 -0.12 0.09 -0.04 2.70 2.70 3im9A1 PHE 137 H 0.21 0.19 0.18 -0.55 8.34 8.37 3im9A1 PHE 137 HA 0.01 0.10 0.36 -0.75 4.62 4.34 3im9A1 PHE 137 HB2 0.02 0.04 0.11 -0.04 3.15 3.28 3im9A1 PHE 137 HB3 0.01 0.00 0.11 -0.04 3.06 3.14 3im9A1 PHE 137 HD2 0.02 -0.02 -0.14 -0.04 7.28 7.10 3im9A1 PHE 137 HE2 0.01 0.04 -0.05 -0.04 7.38 7.34 3im9A1 PHE 137 HZ 0.01 0.08 -0.01 -0.04 7.32 7.36 3im9A1 ASP 138 H 0.15 0.09 -0.18 -0.55 8.40 7.92 3im9A1 ASP 138 HA -0.04 0.11 0.41 -0.75 4.63 4.36 3im9A1 ASP 138 HB2 0.04 0.08 0.05 -0.04 2.71 2.84 3im9A1 ASP 138 HB3 0.14 0.04 0.08 -0.04 2.70 2.91 3im9A1 LYS 139 H -0.03 0.10 -0.32 -0.55 8.42 7.62 3im9A1 LYS 139 HA -0.05 0.11 0.45 -0.75 4.32 4.08 3im9A1 LYS 139 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 3im9A1 LYS 139 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 3im9A1 LYS 139 HG2 -0.02 0.06 -0.04 -0.04 1.46 1.42 3im9A1 LYS 139 HG3 -0.03 0.01 -0.29 -0.04 1.46 1.10 3im9A1 LYS 139 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 3im9A1 LYS 139 HD3 -0.02 -0.06 0.06 -0.04 1.68 1.61 3im9A1 LYS 139 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 3im9A1 LYS 139 HE3 -0.01 0.16 0.02 -0.04 2.99 3.11 3im9A1 VAL 140 H -0.13 0.44 -0.17 -0.55 8.24 7.83 3im9A1 VAL 140 HA -0.10 0.06 0.39 -0.75 4.13 3.73 3im9A1 VAL 140 HB -0.27 0.06 0.08 -0.04 2.12 1.95 3im9A1 VAL 140 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 3im9A1 VAL 140 HG23 -0.04 0.04 -0.14 -0.04 0.95 0.77 3im9A1 ASP 141 H -0.46 0.62 -0.15 -0.55 8.40 7.86 3im9A1 ASP 141 HA -0.25 0.02 0.44 -0.75 4.63 4.09 3im9A1 ASP 141 HB2 -1.02 0.03 0.12 -0.04 2.71 1.80 3im9A1 ASP 141 HB3 -0.28 0.07 0.14 -0.04 2.70 2.58 3im9A1 GLU 142 H -0.12 0.51 -0.15 -0.55 8.60 8.30 3im9A1 GLU 142 HA -0.05 0.02 0.46 -0.75 4.29 3.97 3im9A1 GLU 142 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 3im9A1 GLU 142 HB3 -0.05 0.10 0.17 -0.04 1.99 2.16 3im9A1 GLU 142 HG2 -0.03 0.02 -0.30 -0.04 2.34 1.99 3im9A1 GLU 142 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.26 3im9A1 ILE 143 H -0.07 0.59 -0.14 -0.55 8.25 8.08 3im9A1 ILE 143 HA -0.03 0.03 0.52 -0.75 4.18 3.94 3im9A1 ILE 143 HB -0.06 0.06 0.11 -0.04 1.89 1.96 3im9A1 ILE 143 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 3im9A1 ILE 143 HG13 -0.04 0.04 0.05 -0.04 1.21 1.23 3im9A1 ILE 143 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 3im9A1 ILE 143 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 3im9A1 CYS 144 H -0.07 0.60 -0.18 -0.55 8.50 8.30 3im9A1 CYS 144 HA -0.03 -0.05 0.43 -0.75 4.58 4.18 3im9A1 CYS 144 HB2 -0.06 0.08 0.19 -0.04 2.97 3.14 3im9A1 CYS 144 HB3 -0.03 0.27 0.06 -0.04 2.97 3.24 3im9A1 LYS 145 H -0.04 0.51 -0.16 -0.55 8.42 8.18 3im9A1 LYS 145 HA -0.01 0.01 0.42 -0.75 4.32 3.98 3im9A1 LYS 145 HB2 -0.02 0.07 0.19 -0.04 1.87 2.07 3im9A1 LYS 145 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.79 3im9A1 LYS 145 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 3im9A1 LYS 145 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 3im9A1 LYS 145 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 3im9A1 LYS 145 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3im9A1 LYS 145 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3im9A1 LYS 145 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3im9A1 SER 146 H -0.02 0.51 -0.10 -0.55 8.46 8.30 3im9A1 SER 146 HA -0.01 0.01 0.47 -0.75 4.49 4.20 3im9A1 SER 146 HB2 -0.02 0.08 0.12 -0.04 3.95 4.08 3im9A1 SER 146 HB3 -0.01 -0.07 -0.03 -0.04 3.93 3.77 3im9A1 LEU 147 H -0.02 0.47 -0.15 -0.55 8.37 8.12 3im9A1 LEU 147 HA -0.01 0.06 0.57 -0.75 4.35 4.22 3im9A1 LEU 147 HB2 -0.01 0.07 0.04 -0.04 1.64 1.69 3im9A1 LEU 147 HB3 -0.01 -0.13 -0.10 -0.04 1.64 1.36 3im9A1 LEU 147 HG -0.01 -0.04 -0.06 -0.04 1.64 1.48 3im9A1 LEU 147 HD13 -0.02 0.05 -0.13 -0.04 0.93 0.80 3im9A1 LEU 147 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.68 3im9A1 SER 148 H -0.01 0.48 -0.15 -0.55 8.46 8.24 3im9A1 SER 148 HA 0.00 -0.07 0.48 -0.75 4.49 4.15 3im9A1 SER 148 HB2 0.00 0.10 0.23 -0.04 3.95 4.24 3im9A1 SER 148 HB3 0.01 -0.06 0.15 -0.04 3.93 3.99 3im9A1 SER 149 H -0.01 0.38 0.34 -0.55 8.46 8.63 3im9A1 SER 149 HA -0.01 -0.01 0.57 -0.75 4.49 4.28 3im9A1 SER 149 HB2 -0.02 -0.14 0.05 -0.04 3.95 3.80 3im9A1 SER 149 HB3 -0.01 0.27 -0.19 -0.04 3.93 3.96 3im9A1 ASP 150 H -0.02 0.17 0.17 -0.55 8.40 8.18 3im9A1 ASP 150 HA -0.03 0.03 0.37 -0.75 4.63 4.25 3im9A1 ASP 150 HB2 -0.03 -0.00 -0.10 -0.04 2.71 2.54 3im9A1 ASP 150 HB3 -0.05 0.16 0.06 -0.04 2.70 2.83 3im9A1 ASP 151 H -0.03 0.04 -0.21 -0.55 8.40 7.64 3im9A1 ASP 151 HA -0.02 0.00 0.21 -0.75 4.63 4.07 3im9A1 ASP 151 HB2 -0.07 0.22 -0.00 -0.04 2.71 2.81 3im9A1 ASP 151 HB3 -0.04 -0.02 0.18 -0.04 2.70 2.78 3im9A1 LYS 152 H -0.07 0.44 -0.37 -0.55 8.42 7.86 3im9A1 LYS 152 HA -0.44 0.12 0.93 -0.75 4.32 4.18 3im9A1 LYS 152 HB2 -0.10 0.20 0.11 -0.04 1.87 2.03 3im9A1 LYS 152 HB3 -0.12 -0.15 0.11 -0.04 1.79 1.59 3im9A1 LYS 152 HG2 -0.70 -0.01 0.03 -0.04 1.46 0.73 3im9A1 LYS 152 HG3 -0.23 0.25 -0.13 -0.04 1.46 1.31 3im9A1 LYS 152 HD2 -0.11 0.06 0.00 -0.04 1.69 1.60 3im9A1 LYS 152 HD3 -0.13 -0.18 0.03 -0.04 1.68 1.35 3im9A1 LYS 152 HE2 -0.22 -0.00 0.05 -0.04 2.99 2.77 3im9A1 LYS 152 HE3 -0.12 0.08 0.03 -0.04 2.99 2.94 3im9A1 ILE 153 H 0.66 0.12 0.27 -0.55 8.25 8.75 3im9A1 ILE 153 HA 0.05 0.24 1.01 -0.75 4.18 4.73 3im9A1 ILE 153 HB 0.04 0.08 0.02 -0.04 1.89 1.99 3im9A1 ILE 153 HG12 0.11 0.01 0.06 -0.04 1.49 1.62 3im9A1 ILE 153 HG13 -0.01 -0.08 -0.02 -0.04 1.21 1.05 3im9A1 ILE 153 HG23 0.06 0.02 -0.29 -0.04 0.93 0.68 3im9A1 ILE 153 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 3im9A1 ILE 154 H 0.02 0.40 0.21 -0.55 8.25 8.33 3im9A1 ILE 154 HA -0.02 0.22 0.53 -0.75 4.18 4.16 3im9A1 ILE 154 HB -0.00 -0.02 -0.17 -0.04 1.89 1.65 3im9A1 ILE 154 HG12 -0.02 0.00 -0.26 -0.04 1.49 1.18 3im9A1 ILE 154 HG13 -0.02 -0.04 -0.23 -0.04 1.21 0.88 3im9A1 ILE 154 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.83 3im9A1 ILE 154 HD13 -0.02 -0.01 -0.34 -0.04 0.88 0.47 3im9A1 GLU 155 H -0.00 0.50 0.32 -0.55 8.60 8.88 3im9A1 GLU 155 HA 0.01 0.21 0.97 -0.75 4.29 4.73 3im9A1 GLU 155 HB2 0.04 -0.02 0.01 -0.04 2.09 2.08 3im9A1 GLU 155 HB3 0.05 0.18 0.01 -0.04 1.99 2.20 3im9A1 GLU 155 HG2 0.03 0.07 -0.03 -0.04 2.34 2.38 3im9A1 GLU 155 HG3 0.02 -0.12 -0.48 -0.04 2.34 1.72 3im9A1 PRO 156 HA 0.05 0.01 0.50 -0.51 4.44 4.49 3im9A1 PRO 156 HB2 0.25 0.04 0.04 -0.04 2.28 2.57 3im9A1 PRO 156 HB3 0.21 -0.03 0.00 -0.04 2.02 2.16 3im9A1 PRO 156 HG2 -0.13 0.03 0.05 -0.04 2.03 1.93 3im9A1 PRO 156 HG3 -0.16 0.02 -0.07 -0.04 2.03 1.78 3im9A1 PRO 156 HD2 0.06 0.13 0.23 -0.04 3.68 4.06 3im9A1 PRO 156 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 3im9A1 ALA 157 H 0.08 0.61 0.43 -0.55 8.40 8.98 3im9A1 ALA 157 HA 0.10 0.33 0.95 -0.75 4.34 4.97 3im9A1 ALA 157 HB3 0.12 -0.02 -0.13 -0.04 1.41 1.34 3im9A1 ASN 158 H 0.08 0.43 0.29 -0.55 8.53 8.79 3im9A1 ASN 158 HA -0.02 0.17 1.12 -0.75 4.76 5.27 3im9A1 ASN 158 HB2 0.10 -0.09 0.20 -0.04 2.88 3.06 3im9A1 ASN 158 HB3 0.20 0.00 0.02 -0.04 2.79 2.97 3im9A1 ASN 158 HD21 0.03 0.01 -0.15 -0.04 7.03 6.87 3im9A1 ASN 158 HD22 -0.13 0.14 -0.34 -0.04 7.74 7.37 3im9A1 ILE 159 H 0.04 0.71 0.22 -0.55 8.25 8.67 3im9A1 ILE 159 HA 0.13 0.09 0.81 -0.75 4.18 4.45 3im9A1 ILE 159 HB 0.02 -0.08 0.34 -0.04 1.89 2.13 3im9A1 ILE 159 HG12 0.05 0.12 -0.19 -0.04 1.49 1.43 3im9A1 ILE 159 HG13 -0.02 0.03 -0.08 -0.04 1.21 1.10 3im9A1 ILE 159 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.88 3im9A1 ILE 159 HD13 0.30 0.00 -0.23 -0.04 0.88 0.91 3im9A1 ASN 160 H 0.11 0.48 0.31 -0.55 8.53 8.88 3im9A1 ASN 160 HA 0.21 0.00 0.53 -0.75 4.76 4.75 3im9A1 ASN 160 HB2 0.04 0.20 0.11 -0.04 2.88 3.19 3im9A1 ASN 160 HB3 -0.02 -0.01 -0.10 -0.04 2.79 2.61 3im9A1 ASN 160 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 3im9A1 ASN 160 HD22 -0.03 0.05 -0.09 -0.04 7.74 7.62 3im9A1 CYS 161 H 0.08 0.45 0.27 -0.55 8.50 8.76 3im9A1 CYS 161 HA 0.09 0.10 0.25 -0.75 4.58 4.27 3im9A1 CYS 161 HB2 0.05 0.11 0.08 -0.04 2.97 3.18 3im9A1 CYS 161 HB3 0.08 0.07 0.02 -0.04 2.97 3.10 3im9A1 PRO 162 HA 0.06 -0.10 0.57 -0.51 4.44 4.46 3im9A1 PRO 162 HB2 0.03 0.09 0.09 -0.04 2.28 2.45 3im9A1 PRO 162 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 3im9A1 PRO 162 HG2 0.02 0.25 0.12 -0.04 2.03 2.39 3im9A1 PRO 162 HG3 0.03 -0.05 0.09 -0.04 2.03 2.06 3im9A1 PRO 162 HD2 0.03 0.20 -0.04 -0.04 3.68 3.83 3im9A1 PRO 162 HD3 0.04 0.09 0.08 -0.04 3.65 3.81 3im9A1 GLY 163 H 0.05 0.10 0.17 -0.55 8.43 8.21 3im9A1 GLY 163 HA2 0.03 -0.06 0.32 -0.51 4.01 3.79 3im9A1 GLY 163 HA3 0.02 0.18 0.48 -0.51 4.01 4.19 3im9A1 GLN 164 H 0.05 0.60 -0.15 -0.55 8.47 8.42 3im9A1 GLN 164 HA 0.02 0.26 0.71 -0.75 4.36 4.59 3im9A1 GLN 164 HB2 0.01 0.10 -0.10 -0.04 2.15 2.12 3im9A1 GLN 164 HB3 0.03 -0.11 0.08 -0.04 2.02 1.98 3im9A1 GLN 164 HG2 0.02 -0.08 -0.24 -0.04 2.40 2.05 3im9A1 GLN 164 HG3 0.01 0.05 -0.06 -0.04 2.39 2.34 3im9A1 GLN 164 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.79 3im9A1 GLN 164 HE22 -0.01 0.07 -0.08 -0.04 7.69 7.63 3im9A1 ILE 165 H 0.04 0.72 0.22 -0.55 8.25 8.67 3im9A1 ILE 165 HA 0.09 0.17 1.10 -0.75 4.18 4.78 3im9A1 ILE 165 HB 0.04 0.01 0.12 -0.04 1.89 2.02 3im9A1 ILE 165 HG12 0.09 -0.02 -0.18 -0.04 1.49 1.34 3im9A1 ILE 165 HG13 0.15 -0.04 -0.05 -0.04 1.21 1.22 3im9A1 ILE 165 HG23 0.10 0.00 -0.14 -0.04 0.93 0.85 3im9A1 ILE 165 HD13 0.19 0.05 -0.00 -0.04 0.88 1.08 3im9A1 VAL 166 H 0.07 0.57 0.39 -0.55 8.24 8.72 3im9A1 VAL 166 HA 0.03 0.23 1.06 -0.75 4.13 4.69 3im9A1 VAL 166 HB 0.07 -0.17 0.24 -0.04 2.12 2.21 3im9A1 VAL 166 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 3im9A1 VAL 166 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 3im9A1 VAL 167 H 0.01 0.69 0.43 -0.55 8.24 8.82 3im9A1 VAL 167 HA 0.03 0.16 1.00 -0.75 4.13 4.57 3im9A1 VAL 167 HB -0.01 -0.00 -0.06 -0.04 2.12 2.01 3im9A1 VAL 167 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.69 3im9A1 VAL 167 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.84 3im9A1 SER 168 H 0.01 0.56 0.33 -0.55 8.46 8.80 3im9A1 SER 168 HA -0.04 0.19 0.94 -0.75 4.49 4.82 3im9A1 SER 168 HB2 0.04 -0.04 -0.30 -0.04 3.95 3.60 3im9A1 SER 168 HB3 0.03 0.03 -0.19 -0.04 3.93 3.77 3im9A1 GLY 169 H -0.12 0.58 0.32 -0.55 8.43 8.66 3im9A1 GLY 169 HA2 -0.21 -0.05 0.29 -0.51 4.01 3.54 3im9A1 GLY 169 HA3 -0.10 0.28 0.89 -0.51 4.01 4.57 3im9A1 HIS 170 H -0.09 0.49 0.39 -0.55 8.41 8.66 3im9A1 HIS 170 HA -0.15 0.26 0.77 -0.75 4.63 4.75 3im9A1 HIS 170 HB2 -0.07 -0.03 0.25 -0.04 3.26 3.38 3im9A1 HIS 170 HB3 -0.07 -0.03 0.14 -0.04 3.20 3.20 3im9A1 HIS 170 HD2 -0.12 0.09 0.15 -0.04 6.97 7.05 3im9A1 HIS 170 HE1 -0.05 0.07 0.13 -0.04 7.75 7.87 3im9A1 LYS 171 H -0.03 0.81 0.24 -0.55 8.42 8.89 3im9A1 LYS 171 HA -0.05 -0.04 0.17 -0.75 4.32 3.65 3im9A1 LYS 171 HB2 -0.06 -0.06 -0.51 -0.04 1.87 1.19 3im9A1 LYS 171 HB3 -0.03 0.28 -0.07 -0.04 1.79 1.94 3im9A1 LYS 171 HG2 -0.03 -0.02 -0.19 -0.04 1.46 1.18 3im9A1 LYS 171 HG3 -0.04 -0.08 -0.09 -0.04 1.46 1.21 3im9A1 LYS 171 HD2 -0.04 -0.03 -0.16 -0.04 1.69 1.42 3im9A1 LYS 171 HD3 -0.02 0.14 -0.02 -0.04 1.68 1.74 3im9A1 LYS 171 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 3im9A1 LYS 171 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 3im9A1 ALA 172 H 0.01 0.17 -0.13 -0.55 8.40 7.91 3im9A1 ALA 172 HA -0.01 0.09 0.39 -0.75 4.34 4.06 3im9A1 ALA 172 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3im9A1 LEU 173 H 0.02 0.22 -0.37 -0.55 8.37 7.69 3im9A1 LEU 173 HA -0.01 0.13 0.42 -0.75 4.35 4.14 3im9A1 LEU 173 HB2 0.02 0.09 -0.10 -0.04 1.64 1.61 3im9A1 LEU 173 HB3 -0.00 -0.00 -0.18 -0.04 1.64 1.41 3im9A1 LEU 173 HG 0.01 -0.11 -0.10 -0.04 1.64 1.40 3im9A1 LEU 173 HD13 0.02 0.00 -0.43 -0.04 0.93 0.49 3im9A1 LEU 173 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 3im9A1 ILE 174 H -0.01 0.47 -0.18 -0.55 8.25 7.98 3im9A1 ILE 174 HA -0.02 0.01 0.23 -0.75 4.18 3.64 3im9A1 ILE 174 HB -0.04 0.09 -0.02 -0.04 1.89 1.89 3im9A1 ILE 174 HG12 -0.04 0.15 -0.32 -0.04 1.49 1.23 3im9A1 ILE 174 HG13 -0.07 -0.06 -0.45 -0.04 1.21 0.58 3im9A1 ILE 174 HG23 -0.03 -0.01 -0.32 -0.04 0.93 0.52 3im9A1 ILE 174 HD13 -0.04 -0.05 -0.35 -0.04 0.88 0.40 3im9A1 ASP 175 H -0.02 0.62 -0.31 -0.55 8.40 8.15 3im9A1 ASP 175 HA -0.02 0.00 0.22 -0.75 4.63 4.08 3im9A1 ASP 175 HB2 -0.01 0.13 0.10 -0.04 2.71 2.89 3im9A1 ASP 175 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 3im9A1 GLU 176 H -0.01 0.38 -0.27 -0.55 8.60 8.15 3im9A1 GLU 176 HA -0.01 0.01 0.49 -0.75 4.29 4.02 3im9A1 GLU 176 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 3im9A1 GLU 176 HB3 -0.01 0.09 0.11 -0.04 1.99 2.14 3im9A1 GLU 176 HG2 -0.01 -0.03 -0.19 -0.04 2.34 2.07 3im9A1 GLU 176 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 3im9A1 LEU 177 H -0.01 0.58 -0.25 -0.55 8.37 8.15 3im9A1 LEU 177 HA -0.01 0.02 0.42 -0.75 4.35 4.02 3im9A1 LEU 177 HB2 -0.02 0.04 -0.03 -0.04 1.64 1.60 3im9A1 LEU 177 HB3 -0.02 0.11 0.00 -0.04 1.64 1.70 3im9A1 LEU 177 HG -0.02 -0.03 -0.33 -0.04 1.64 1.22 3im9A1 LEU 177 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3im9A1 LEU 177 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 3im9A1 VAL 178 H -0.01 0.62 -0.11 -0.55 8.24 8.19 3im9A1 VAL 178 HA -0.01 -0.00 0.48 -0.75 4.13 3.84 3im9A1 VAL 178 HB -0.01 0.08 0.11 -0.04 2.12 2.26 3im9A1 VAL 178 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.87 3im9A1 VAL 178 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 3im9A1 GLU 179 H -0.01 0.52 -0.25 -0.55 8.60 8.32 3im9A1 GLU 179 HA -0.01 0.02 0.38 -0.75 4.29 3.93 3im9A1 GLU 179 HB2 -0.01 0.11 0.19 -0.04 2.09 2.34 3im9A1 GLU 179 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 3im9A1 GLU 179 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 3im9A1 GLU 179 HG3 -0.01 0.14 0.09 -0.04 2.34 2.52 3im9A1 LYS 180 H -0.01 0.58 -0.08 -0.55 8.42 8.36 3im9A1 LYS 180 HA -0.01 0.10 0.57 -0.75 4.32 4.23 3im9A1 LYS 180 HB2 -0.01 0.07 -0.01 -0.04 1.87 1.87 3im9A1 LYS 180 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 3im9A1 LYS 180 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 3im9A1 LYS 180 HG3 -0.01 0.12 0.05 -0.04 1.46 1.57 3im9A1 LYS 180 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 3im9A1 LYS 180 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 3im9A1 LYS 180 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.88 3im9A1 LYS 180 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3im9A1 GLY 181 H -0.01 0.44 -0.38 -0.55 8.43 7.93 3im9A1 GLY 181 HA2 -0.01 -0.04 0.22 -0.51 4.01 3.66 3im9A1 GLY 181 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 3im9A1 LYS 182 H -0.01 0.20 -0.16 -0.55 8.42 7.90 3im9A1 LYS 182 HA -0.00 0.31 0.42 -0.75 4.32 4.29 3im9A1 LYS 182 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 3im9A1 LYS 182 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.79 3im9A1 LYS 182 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.37 3im9A1 LYS 182 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.41 3im9A1 LYS 182 HD2 -0.00 0.22 -0.01 -0.04 1.69 1.86 3im9A1 LYS 182 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 3im9A1 LYS 182 HE2 -0.00 -0.08 0.03 -0.04 2.99 2.89 3im9A1 LYS 182 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 3im9A1 SER 183 H -0.01 0.15 -0.19 -0.55 8.46 7.87 3im9A1 SER 183 HA -0.00 0.03 0.36 -0.75 4.49 4.12 3im9A1 SER 183 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 3im9A1 SER 183 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.94 3im9A1 LEU 184 H -0.01 0.40 -0.33 -0.55 8.37 7.89 3im9A1 LEU 184 HA -0.01 0.11 0.79 -0.75 4.35 4.49 3im9A1 LEU 184 HB2 -0.01 0.03 -0.00 -0.04 1.64 1.61 3im9A1 LEU 184 HB3 -0.01 -0.08 0.10 -0.04 1.64 1.60 3im9A1 LEU 184 HG -0.01 0.20 -0.08 -0.04 1.64 1.70 3im9A1 LEU 184 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 3im9A1 LEU 184 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3im9A1 GLY 185 H -0.01 0.55 -0.30 -0.55 8.43 8.13 3im9A1 GLY 185 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 3im9A1 GLY 185 HA3 -0.00 0.05 0.59 -0.51 4.01 4.14 3im9A1 ALA 186 H -0.01 0.42 -0.09 -0.55 8.40 8.17 3im9A1 ALA 186 HA -0.00 0.03 0.45 -0.75 4.34 4.06 3im9A1 ALA 186 HB3 -0.01 -0.05 -0.17 -0.04 1.41 1.14 3im9A1 LYS 187 H 0.00 0.32 0.29 -0.55 8.42 8.48 3im9A1 LYS 187 HA 0.00 0.09 0.49 -0.75 4.32 4.14 3im9A1 LYS 187 HB2 0.00 0.00 0.12 -0.04 1.87 1.96 3im9A1 LYS 187 HB3 0.00 -0.05 -0.04 -0.04 1.79 1.66 3im9A1 LYS 187 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 3im9A1 LYS 187 HG3 0.00 -0.00 -0.10 -0.04 1.46 1.32 3im9A1 LYS 187 HD2 0.00 0.05 0.07 -0.04 1.69 1.77 3im9A1 LYS 187 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 3im9A1 LYS 187 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3im9A1 LYS 187 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3im9A1 ARG 188 H -0.00 0.22 -0.03 -0.55 8.46 8.09 3im9A1 ARG 188 HA -0.00 0.11 0.37 -0.75 4.34 4.06 3im9A1 ARG 188 HB2 -0.00 0.09 0.07 -0.04 1.90 2.02 3im9A1 ARG 188 HB3 -0.00 -0.07 -0.39 -0.04 1.80 1.31 3im9A1 ARG 188 HG2 -0.00 -0.05 -0.12 -0.04 1.67 1.45 3im9A1 ARG 188 HG3 -0.00 -0.02 -0.70 -0.04 1.67 0.91 3im9A1 ARG 188 HD2 -0.00 -0.03 -0.26 -0.04 3.22 2.89 3im9A1 ARG 188 HD3 -0.00 0.07 -0.12 -0.04 3.22 3.13 3im9A1 VAL 189 H -0.01 0.27 0.05 -0.55 8.24 8.00 3im9A1 VAL 189 HA -0.01 0.28 1.01 -0.75 4.13 4.66 3im9A1 VAL 189 HB -0.01 0.08 0.20 -0.04 2.12 2.35 3im9A1 VAL 189 HG13 -0.01 -0.02 -0.37 -0.04 0.97 0.53 3im9A1 VAL 189 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 3im9A1 MET 190 H -0.00 0.58 0.19 -0.55 8.47 8.69 3im9A1 MET 190 HA -0.01 0.21 0.81 -0.75 4.52 4.78 3im9A1 MET 190 HB2 -0.00 0.00 -0.02 -0.04 2.15 2.09 3im9A1 MET 190 HB3 -0.00 -0.12 0.17 -0.04 2.03 2.04 3im9A1 MET 190 HG2 -0.01 0.27 -0.21 -0.04 2.63 2.65 3im9A1 MET 190 HG3 -0.00 0.02 0.02 -0.04 2.56 2.55 3im9A1 MET 190 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 3im9A1 PRO 191 HA -0.02 0.08 0.72 -0.51 4.44 4.72 3im9A1 PRO 191 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.25 3im9A1 PRO 191 HB3 -0.02 0.01 0.07 -0.04 2.02 2.03 3im9A1 PRO 191 HG2 -0.01 0.00 0.06 -0.04 2.03 2.05 3im9A1 PRO 191 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 3im9A1 PRO 191 HD2 -0.01 0.06 0.28 -0.04 3.68 3.97 3im9A1 PRO 191 HD3 -0.01 0.27 0.22 -0.04 3.65 4.08 3im9A1 LEU 192 H -0.02 0.52 0.37 -0.55 8.37 8.69 3im9A1 LEU 192 HA -0.00 0.17 0.67 -0.75 4.35 4.43 3im9A1 LEU 192 HB2 -0.01 -0.01 -0.06 -0.04 1.64 1.52 3im9A1 LEU 192 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 3im9A1 LEU 192 HG -0.00 0.00 -0.12 -0.04 1.64 1.47 3im9A1 LEU 192 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 3im9A1 LEU 192 HD23 0.00 0.03 -0.13 -0.04 0.89 0.74 3im9A1 ALA 193 H 0.00 0.15 0.11 -0.55 8.40 8.11 3im9A1 ALA 193 HA -0.01 0.15 0.72 -0.75 4.34 4.45 3im9A1 ALA 193 HB3 0.01 0.00 0.15 -0.04 1.41 1.54 3im9A1 VAL 194 H -0.04 0.48 0.26 -0.55 8.24 8.39 3im9A1 VAL 194 HA 0.06 0.09 0.83 -0.75 4.13 4.36 3im9A1 VAL 194 HB -0.38 -0.07 0.09 -0.04 2.12 1.72 3im9A1 VAL 194 HG13 0.06 -0.02 -0.25 -0.04 0.97 0.71 3im9A1 VAL 194 HG23 -0.17 0.07 -0.02 -0.04 0.95 0.79 3im9A1 SER 195 H 0.08 0.07 0.19 -0.55 8.46 8.25 3im9A1 SER 195 HA -0.04 0.21 0.91 -0.75 4.49 4.82 3im9A1 SER 195 HB2 0.07 0.18 0.25 -0.04 3.95 4.41 3im9A1 SER 195 HB3 0.06 -0.05 0.12 -0.04 3.93 4.01 3im9A1 GLY 196 H -0.94 0.04 -0.05 -0.55 8.43 6.94 3im9A1 GLY 196 HA2 -0.22 0.27 0.67 -0.51 4.01 4.22 3im9A1 GLY 196 HA3 -0.20 0.09 0.13 -0.51 4.01 3.52 3im9A1 PRO 197 HA -0.24 0.25 0.33 -0.51 4.44 4.27 3im9A1 PRO 197 HB2 -0.24 -0.05 0.10 -0.04 2.28 2.05 3im9A1 PRO 197 HB3 -0.34 0.11 0.11 -0.04 2.02 1.87 3im9A1 PRO 197 HG2 -0.17 -0.00 -0.04 -0.04 2.03 1.77 3im9A1 PRO 197 HG3 -0.86 0.07 -0.02 -0.04 2.03 1.19 3im9A1 PRO 197 HD2 0.08 0.16 0.02 -0.04 3.68 3.90 3im9A1 PRO 197 HD3 -0.30 0.13 0.14 -0.04 3.65 3.58 3im9A1 PHE 198 H -0.43 0.32 -0.06 -0.55 8.34 7.61 3im9A1 PHE 198 HA -0.07 0.07 0.13 -0.75 4.62 4.00 3im9A1 PHE 198 HB2 0.03 -0.02 -0.01 -0.04 3.15 3.12 3im9A1 PHE 198 HB3 -0.15 0.02 0.02 -0.04 3.06 2.91 3im9A1 PHE 198 HD2 -0.00 0.03 -0.12 -0.04 7.28 7.15 3im9A1 PHE 198 HE2 0.01 0.15 -0.04 -0.04 7.38 7.45 3im9A1 PHE 198 HZ -0.01 -0.00 -0.10 -0.04 7.32 7.17 3im9A1 HIS 199 H -0.15 0.29 0.21 -0.55 8.41 8.21 3im9A1 HIS 199 HA 0.07 0.21 0.14 -0.75 4.63 4.30 3im9A1 HIS 199 HB2 0.09 -0.03 -0.22 -0.04 3.26 3.07 3im9A1 HIS 199 HB3 0.05 0.09 0.08 -0.04 3.20 3.37 3im9A1 HIS 199 HD2 0.11 -0.08 -0.18 -0.04 6.97 6.78 3im9A1 HIS 199 HE1 -0.03 -0.09 -0.06 -0.04 7.75 7.53 3im9A1 SER 200 H 0.10 0.19 -0.32 -0.55 8.46 7.88 3im9A1 SER 200 HA 0.09 0.24 0.62 -0.75 4.49 4.68 3im9A1 SER 200 HB2 -0.00 -0.02 -0.02 -0.04 3.95 3.87 3im9A1 SER 200 HB3 0.01 0.06 -0.31 -0.04 3.93 3.65 3im9A1 SER 201 H 0.07 0.18 0.09 -0.55 8.46 8.25 3im9A1 SER 201 HA 0.14 0.18 0.45 -0.75 4.49 4.50 3im9A1 SER 201 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 3im9A1 SER 201 HB3 0.07 0.09 0.14 -0.04 3.93 4.19 3im9A1 LEU 202 H -0.01 0.06 -0.38 -0.55 8.37 7.50 3im9A1 LEU 202 HA 0.07 0.09 0.39 -0.75 4.35 4.14 3im9A1 LEU 202 HB2 -0.16 0.06 0.01 -0.04 1.64 1.51 3im9A1 LEU 202 HB3 -0.18 0.03 0.05 -0.04 1.64 1.50 3im9A1 LEU 202 HG -0.18 -0.06 0.02 -0.04 1.64 1.38 3im9A1 LEU 202 HD13 -0.81 -0.01 -0.01 -0.04 0.93 0.07 3im9A1 LEU 202 HD23 -0.06 0.02 0.02 -0.04 0.89 0.83 3im9A1 MET 203 H 0.13 0.66 -0.29 -0.55 8.47 8.42 3im9A1 MET 203 HA 0.23 0.05 0.30 -0.75 4.52 4.34 3im9A1 MET 203 HB2 0.16 0.19 -0.02 -0.04 2.15 2.45 3im9A1 MET 203 HB3 0.11 -0.09 0.02 -0.04 2.03 2.03 3im9A1 MET 203 HG2 0.14 0.14 0.06 -0.04 2.63 2.92 3im9A1 MET 203 HG3 0.14 -0.16 0.08 -0.04 2.56 2.58 3im9A1 MET 203 HE3 0.17 0.01 -0.02 -0.04 2.10 2.21 3im9A1 LYS 204 H 0.03 0.53 -0.49 -0.55 8.42 7.94 3im9A1 LYS 204 HA -0.11 -0.00 0.49 -0.75 4.32 3.95 3im9A1 LYS 204 HB2 -0.09 0.14 0.10 -0.04 1.87 1.97 3im9A1 LYS 204 HB3 -0.17 -0.06 0.06 -0.04 1.79 1.57 3im9A1 LYS 204 HG2 -1.05 -0.07 0.05 -0.04 1.46 0.35 3im9A1 LYS 204 HG3 -0.45 0.04 0.08 -0.04 1.46 1.09 3im9A1 LYS 204 HD2 -0.15 0.08 0.07 -0.04 1.69 1.64 3im9A1 LYS 204 HD3 -0.26 -0.06 0.02 -0.04 1.68 1.35 3im9A1 LYS 204 HE2 -0.52 -0.03 0.00 -0.04 2.99 2.40 3im9A1 LYS 204 HE3 -0.16 0.03 0.06 -0.04 2.99 2.88 3im9A1 VAL 205 H 0.06 0.41 -0.35 -0.55 8.24 7.80 3im9A1 VAL 205 HA -0.03 0.02 0.29 -0.75 4.13 3.67 3im9A1 VAL 205 HB -0.16 0.01 0.10 -0.04 2.12 2.03 3im9A1 VAL 205 HG13 0.00 0.03 0.08 -0.04 0.97 1.04 3im9A1 VAL 205 HG23 -0.32 0.04 -0.05 -0.04 0.95 0.59 3im9A1 ILE 206 H 0.03 0.50 -0.38 -0.55 8.25 7.84 3im9A1 ILE 206 HA 0.00 0.20 0.94 -0.75 4.18 4.56 3im9A1 ILE 206 HB 0.01 -0.10 0.08 -0.04 1.89 1.84 3im9A1 ILE 206 HG12 0.02 0.13 0.02 -0.04 1.49 1.62 3im9A1 ILE 206 HG13 0.02 0.01 -0.23 -0.04 1.21 0.97 3im9A1 ILE 206 HG23 -0.06 0.04 -0.14 -0.04 0.93 0.73 3im9A1 ILE 206 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.57 3im9A1 GLU 207 H 0.05 0.53 -0.15 -0.55 8.60 8.49 3im9A1 GLU 207 HA 0.19 0.04 0.33 -0.75 4.29 4.11 3im9A1 GLU 207 HB2 0.12 0.02 0.12 -0.04 2.09 2.31 3im9A1 GLU 207 HB3 0.03 0.12 0.17 -0.04 1.99 2.27 3im9A1 GLU 207 HG2 0.08 -0.02 -0.28 -0.04 2.34 2.08 3im9A1 GLU 207 HG3 0.19 -0.05 -0.03 -0.04 2.34 2.41 3im9A1 GLU 208 H 0.04 0.23 -0.16 -0.55 8.60 8.17 3im9A1 GLU 208 HA 0.05 0.07 0.29 -0.75 4.29 3.95 3im9A1 GLU 208 HB2 0.02 0.04 0.06 -0.04 2.09 2.16 3im9A1 GLU 208 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 3im9A1 GLU 208 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 3im9A1 GLU 208 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 3im9A1 ASP 209 H 0.06 0.16 -0.23 -0.55 8.40 7.85 3im9A1 ASP 209 HA 0.06 0.06 0.38 -0.75 4.63 4.38 3im9A1 ASP 209 HB2 0.06 0.08 0.10 -0.04 2.71 2.92 3im9A1 ASP 209 HB3 0.05 0.00 0.00 -0.04 2.70 2.72 3im9A1 PHE 210 H 0.23 0.53 -0.19 -0.55 8.34 8.36 3im9A1 PHE 210 HA 0.10 0.02 0.37 -0.75 4.62 4.36 3im9A1 PHE 210 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 3im9A1 PHE 210 HB3 0.07 0.06 0.09 -0.04 3.06 3.24 3im9A1 PHE 210 HD2 0.07 0.01 -0.10 -0.04 7.28 7.22 3im9A1 PHE 210 HE2 0.13 0.06 -0.12 -0.04 7.38 7.41 3im9A1 PHE 210 HZ 0.16 -0.05 -0.10 -0.04 7.32 7.29 3im9A1 SER 211 H 0.15 0.70 0.00 -0.55 8.46 8.77 3im9A1 SER 211 HA -0.09 -0.01 0.42 -0.75 4.49 4.05 3im9A1 SER 211 HB2 0.03 0.08 0.11 -0.04 3.95 4.12 3im9A1 SER 211 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.84 3im9A1 SER 212 H 0.04 0.53 -0.27 -0.55 8.46 8.22 3im9A1 SER 212 HA 0.00 0.01 0.31 -0.75 4.49 4.06 3im9A1 SER 212 HB2 0.03 0.01 0.10 -0.04 3.95 4.04 3im9A1 SER 212 HB3 0.06 0.09 0.15 -0.04 3.93 4.19 3im9A1 TYR 213 H 0.14 0.51 -0.07 -0.55 8.29 8.32 3im9A1 TYR 213 HA 0.03 0.04 0.46 -0.75 4.56 4.33 3im9A1 TYR 213 HB2 0.05 0.04 0.13 -0.04 3.06 3.23 3im9A1 TYR 213 HB3 -0.04 0.06 0.10 -0.04 2.98 3.06 3im9A1 TYR 213 HD2 0.06 0.01 -0.05 -0.04 7.15 7.13 3im9A1 TYR 213 HE2 0.06 -0.00 -0.17 -0.04 6.85 6.69 3im9A1 ILE 214 H -0.10 0.61 -0.11 -0.55 8.25 8.10 3im9A1 ILE 214 HA 0.23 0.00 0.36 -0.75 4.18 4.02 3im9A1 ILE 214 HB 0.48 -0.07 0.07 -0.04 1.89 2.34 3im9A1 ILE 214 HG12 -0.25 0.19 0.11 -0.04 1.49 1.50 3im9A1 ILE 214 HG13 -0.18 0.03 -0.18 -0.04 1.21 0.85 3im9A1 ILE 214 HG23 -0.57 0.02 -0.02 -0.04 0.93 0.32 3im9A1 ILE 214 HD13 -0.35 -0.05 -0.08 -0.04 0.88 0.36 3im9A1 ASN 215 H -0.01 0.35 -0.58 -0.55 8.53 7.74 3im9A1 ASN 215 HA 0.01 0.05 0.54 -0.75 4.76 4.61 3im9A1 ASN 215 HB2 -0.04 0.25 0.08 -0.04 2.88 3.13 3im9A1 ASN 215 HB3 -0.04 -0.08 0.08 -0.04 2.79 2.70 3im9A1 ASN 215 HD21 -0.05 -0.09 -0.06 -0.04 7.03 6.79 3im9A1 ASN 215 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.66 3im9A1 GLN 216 H -0.14 0.54 -0.34 -0.55 8.47 7.98 3im9A1 GLN 216 HA -0.27 0.07 0.62 -0.75 4.36 4.03 3im9A1 GLN 216 HB2 -0.95 0.09 0.10 -0.04 2.15 1.35 3im9A1 GLN 216 HB3 -0.64 -0.09 0.16 -0.04 2.02 1.41 3im9A1 GLN 216 HG2 -0.18 -0.05 0.02 -0.04 2.40 2.15 3im9A1 GLN 216 HG3 -0.18 0.14 0.10 -0.04 2.39 2.40 3im9A1 GLN 216 HE21 0.13 -0.06 -0.00 -0.04 6.97 7.00 3im9A1 GLN 216 HE22 0.03 0.05 -0.04 -0.04 7.69 7.69 3im9A1 PHE 217 H 0.14 0.43 -0.44 -0.55 8.34 7.92 3im9A1 PHE 217 HA -0.06 0.13 0.93 -0.75 4.62 4.87 3im9A1 PHE 217 HB2 0.01 0.12 -0.11 -0.04 3.15 3.13 3im9A1 PHE 217 HB3 -0.19 -0.07 -0.06 -0.04 3.06 2.69 3im9A1 PHE 217 HD2 -0.15 -0.00 -0.03 -0.04 7.28 7.06 3im9A1 PHE 217 HE2 -0.66 0.02 -0.08 -0.04 7.38 6.61 3im9A1 PHE 217 HZ -0.24 -0.03 -0.07 -0.04 7.32 6.93 3im9A1 GLU 218 H 0.09 0.08 0.13 -0.55 8.60 8.35 3im9A1 GLU 218 HA 0.19 0.12 0.59 -0.75 4.29 4.43 3im9A1 GLU 218 HB2 0.04 0.01 0.04 -0.04 2.09 2.15 3im9A1 GLU 218 HB3 0.03 -0.07 0.16 -0.04 1.99 2.07 3im9A1 GLU 218 HG2 0.06 0.04 -0.37 -0.04 2.34 2.03 3im9A1 GLU 218 HG3 0.07 0.03 -0.01 -0.04 2.34 2.39 3im9A1 TRP 219 H 0.45 0.17 0.23 -0.55 7.97 8.28 3im9A1 TRP 219 HA 0.00 0.30 1.01 -0.75 4.62 5.18 3im9A1 TRP 219 HB2 -0.01 -0.08 0.11 -0.04 3.23 3.21 3im9A1 TRP 219 HB3 -0.02 0.02 0.04 -0.04 3.23 3.23 3im9A1 TRP 219 HD1 0.03 0.20 -0.12 -0.04 7.22 7.28 3im9A1 TRP 219 HE1 0.04 0.33 0.02 -0.04 10.20 10.54 3im9A1 TRP 219 HE3 -0.03 0.04 -0.06 -0.04 7.59 7.50 3im9A1 TRP 219 HZ2 -0.03 -0.01 -0.05 -0.04 7.44 7.31 3im9A1 TRP 219 HZ3 -0.05 -0.04 -0.20 -0.04 7.13 6.80 3im9A1 TRP 219 HH2 0.13 -0.05 -0.09 -0.04 7.19 7.15 3im9A1 ARG 220 H 0.05 0.67 0.35 -0.55 8.46 8.97 3im9A1 ARG 220 HA 0.07 0.09 1.07 -0.75 4.34 4.81 3im9A1 ARG 220 HB2 -0.01 0.30 0.17 -0.04 1.90 2.32 3im9A1 ARG 220 HB3 0.01 -0.01 0.11 -0.04 1.80 1.87 3im9A1 ARG 220 HG2 0.03 -0.05 -0.07 -0.04 1.67 1.53 3im9A1 ARG 220 HG3 0.01 -0.05 -0.30 -0.04 1.67 1.29 3im9A1 ARG 220 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 3im9A1 ARG 220 HD3 -0.00 -0.10 -0.05 -0.04 3.22 3.03 3im9A1 ASP 221 H 0.03 0.06 0.17 -0.55 8.40 8.11 3im9A1 ASP 221 HA 0.03 -0.02 0.54 -0.75 4.63 4.43 3im9A1 ASP 221 HB2 0.01 0.01 0.09 -0.04 2.71 2.77 3im9A1 ASP 221 HB3 0.00 0.15 0.08 -0.04 2.70 2.89 3im9A1 ALA 222 H -0.02 0.41 0.29 -0.55 8.40 8.52 3im9A1 ALA 222 HA -0.14 0.23 0.56 -0.75 4.34 4.24 3im9A1 ALA 222 HB3 -0.12 -0.01 0.13 -0.04 1.41 1.36 3im9A1 LYS 223 H -0.27 0.61 0.30 -0.55 8.42 8.50 3im9A1 LYS 223 HA -0.04 0.05 0.44 -0.75 4.32 4.02 3im9A1 LYS 223 HB2 -0.15 0.05 0.11 -0.04 1.87 1.83 3im9A1 LYS 223 HB3 0.08 -0.01 0.07 -0.04 1.79 1.89 3im9A1 LYS 223 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.35 3im9A1 LYS 223 HG3 -0.05 0.10 -0.01 -0.04 1.46 1.47 3im9A1 LYS 223 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 3im9A1 LYS 223 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.69 3im9A1 LYS 223 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3im9A1 LYS 223 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 3im9A1 PHE 224 H -0.57 0.26 -0.07 -0.55 8.34 7.42 3im9A1 PHE 224 HA -0.06 0.12 0.47 -0.75 4.62 4.40 3im9A1 PHE 224 HB2 -0.15 0.26 -0.08 -0.04 3.15 3.13 3im9A1 PHE 224 HB3 -0.09 0.10 -0.01 -0.04 3.06 3.02 3im9A1 PHE 224 HD2 0.01 0.04 -0.40 -0.04 7.28 6.88 3im9A1 PHE 224 HE2 0.05 -0.01 -0.20 -0.04 7.38 7.19 3im9A1 PHE 224 HZ 0.06 -0.01 -0.41 -0.04 7.32 6.93 3im9A1 PRO 225 HA 0.08 0.15 0.27 -0.51 4.44 4.43 3im9A1 PRO 225 HB2 0.63 -0.03 -0.02 -0.04 2.28 2.83 3im9A1 PRO 225 HB3 0.25 -0.13 -0.09 -0.04 2.02 2.02 3im9A1 PRO 225 HG2 0.33 0.07 0.05 -0.04 2.03 2.44 3im9A1 PRO 225 HG3 0.17 0.00 -0.03 -0.04 2.03 2.13 3im9A1 PRO 225 HD2 -0.15 0.47 0.32 -0.04 3.68 4.28 3im9A1 PRO 225 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 3im9A1 VAL 226 H 0.04 0.56 0.37 -0.55 8.24 8.65 3im9A1 VAL 226 HA 0.13 0.21 0.70 -0.75 4.13 4.41 3im9A1 VAL 226 HB -0.01 -0.03 0.18 -0.04 2.12 2.21 3im9A1 VAL 226 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.67 3im9A1 VAL 226 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.83 3im9A1 VAL 227 H 0.09 0.79 0.28 -0.55 8.24 8.85 3im9A1 VAL 227 HA -0.27 0.16 0.26 -0.75 4.13 3.53 3im9A1 VAL 227 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 3im9A1 VAL 227 HG13 -0.30 0.00 -0.37 -0.04 0.97 0.27 3im9A1 VAL 227 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.71 3im9A1 GLN 228 H -0.19 0.46 0.20 -0.55 8.47 8.40 3im9A1 GLN 228 HA -0.06 0.10 0.39 -0.75 4.36 4.03 3im9A1 GLN 228 HB2 -0.11 -0.02 0.11 -0.04 2.15 2.09 3im9A1 GLN 228 HB3 -0.08 -0.08 0.06 -0.04 2.02 1.88 3im9A1 GLN 228 HG2 -0.06 -0.00 -0.16 -0.04 2.40 2.14 3im9A1 GLN 228 HG3 -0.08 0.22 0.03 -0.04 2.39 2.52 3im9A1 GLN 228 HE21 -0.02 0.23 0.02 -0.04 6.97 7.16 3im9A1 GLN 228 HE22 -0.05 -0.04 -0.08 -0.04 7.69 7.48 3im9A1 ASN 229 H -0.06 0.18 0.19 -0.55 8.53 8.29 3im9A1 ASN 229 HA -0.08 0.10 0.37 -0.75 4.76 4.39 3im9A1 ASN 229 HB2 -0.07 0.04 0.14 -0.04 2.88 2.96 3im9A1 ASN 229 HB3 -0.13 0.05 0.07 -0.04 2.79 2.74 3im9A1 ASN 229 HD21 0.02 0.29 0.13 -0.04 7.03 7.43 3im9A1 ASN 229 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.66 3im9A1 VAL 230 H -0.08 0.02 -0.21 -0.55 8.24 7.42 3im9A1 VAL 230 HA -0.07 0.26 0.35 -0.75 4.13 3.91 3im9A1 VAL 230 HB -0.07 0.06 -0.05 -0.04 2.12 2.01 3im9A1 VAL 230 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.73 3im9A1 VAL 230 HG23 -0.08 -0.03 -0.01 -0.04 0.95 0.79 3im9A1 ASN 231 H -0.11 -0.03 -0.22 -0.55 8.53 7.63 3im9A1 ASN 231 HA -0.09 0.26 0.78 -0.75 4.76 4.96 3im9A1 ASN 231 HB2 -0.10 0.05 0.03 -0.04 2.88 2.82 3im9A1 ASN 231 HB3 -0.08 -0.00 -0.17 -0.04 2.79 2.50 3im9A1 ASN 231 HD21 -0.13 0.03 -0.10 -0.04 7.03 6.79 3im9A1 ASN 231 HD22 -0.09 0.03 -0.07 -0.04 7.74 7.56 3im9A1 ALA 232 H -0.15 0.39 -0.01 -0.55 8.40 8.08 3im9A1 ALA 232 HA -0.20 0.04 0.19 -0.75 4.34 3.61 3im9A1 ALA 232 HB3 -0.11 0.04 -0.21 -0.04 1.41 1.08 3im9A1 GLN 233 H -0.37 0.05 -0.16 -0.55 8.47 7.44 3im9A1 GLN 233 HA -1.87 0.21 0.73 -0.75 4.36 2.67 3im9A1 GLN 233 HB2 -0.35 -0.08 -0.11 -0.04 2.15 1.56 3im9A1 GLN 233 HB3 -0.55 0.04 0.03 -0.04 2.02 1.50 3im9A1 GLN 233 HG2 -0.43 0.06 -0.04 -0.04 2.40 1.95 3im9A1 GLN 233 HG3 -0.30 0.20 -0.50 -0.04 2.39 1.75 3im9A1 GLN 233 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3im9A1 GLN 233 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 3im9A1 GLY 234 H -2.32 0.18 0.06 -0.55 8.43 5.80 3im9A1 GLY 234 HA2 -0.25 0.07 0.17 -0.51 4.01 3.49 3im9A1 GLY 234 HA3 -0.13 0.06 0.20 -0.51 4.01 3.64 3im9A1 GLU 235 H -0.05 0.48 0.30 -0.55 8.60 8.79 3im9A1 GLU 235 HA -0.03 0.17 0.89 -0.75 4.29 4.56 3im9A1 GLU 235 HB2 -0.05 0.04 0.05 -0.04 2.09 2.09 3im9A1 GLU 235 HB3 -0.03 -0.15 0.02 -0.04 1.99 1.79 3im9A1 GLU 235 HG2 -0.14 0.17 -0.36 -0.04 2.34 1.96 3im9A1 GLU 235 HG3 -0.09 -0.07 -0.08 -0.04 2.34 2.06 3im9A1 THR 236 H 0.01 -0.00 0.19 -0.55 8.28 7.93 3im9A1 THR 236 HA -0.01 0.24 0.93 -0.75 4.39 4.80 3im9A1 THR 236 HB 0.00 0.18 0.07 -0.04 4.32 4.53 3im9A1 THR 236 HG23 0.04 0.01 -0.35 -0.04 1.22 0.88 3im9A1 ASP 237 H 0.00 -0.05 0.18 -0.55 8.40 7.99 3im9A1 ASP 237 HA 0.01 0.16 0.53 -0.75 4.63 4.57 3im9A1 ASP 237 HB2 0.00 0.12 0.17 -0.04 2.71 2.96 3im9A1 ASP 237 HB3 -0.01 -0.13 0.15 -0.04 2.70 2.67 3im9A1 LYS 238 H 0.03 0.20 0.16 -0.55 8.42 8.25 3im9A1 LYS 238 HA 0.11 0.22 0.31 -0.75 4.32 4.20 3im9A1 LYS 238 HB2 0.18 0.07 -0.30 -0.04 1.87 1.77 3im9A1 LYS 238 HB3 0.09 -0.00 -0.50 -0.04 1.79 1.33 3im9A1 LYS 238 HG2 0.03 -0.13 0.08 -0.04 1.46 1.40 3im9A1 LYS 238 HG3 0.02 -0.01 -0.14 -0.04 1.46 1.29 3im9A1 LYS 238 HD2 0.03 -0.03 0.02 -0.04 1.69 1.68 3im9A1 LYS 238 HD3 0.09 0.35 0.05 -0.04 1.68 2.13 3im9A1 LYS 238 HE2 0.05 -0.13 0.11 -0.04 2.99 2.98 3im9A1 LYS 238 HE3 0.03 -0.06 0.07 -0.04 2.99 2.99 3im9A1 GLU 239 H -0.01 0.08 -0.12 -0.55 8.60 8.01 3im9A1 GLU 239 HA -0.13 0.17 0.41 -0.75 4.29 3.98 3im9A1 GLU 239 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.03 3im9A1 GLU 239 HB3 -0.06 0.05 -0.02 -0.04 1.99 1.92 3im9A1 GLU 239 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 3im9A1 GLU 239 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 3im9A1 VAL 240 H -0.03 0.02 -0.25 -0.55 8.24 7.43 3im9A1 VAL 240 HA -0.05 0.13 0.40 -0.75 4.13 3.85 3im9A1 VAL 240 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 3im9A1 VAL 240 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.78 3im9A1 VAL 240 HG23 -0.02 0.01 0.02 -0.04 0.95 0.91 3im9A1 ILE 241 H -0.01 0.59 -0.22 -0.55 8.25 8.06 3im9A1 ILE 241 HA -0.02 -0.01 0.33 -0.75 4.18 3.73 3im9A1 ILE 241 HB 0.09 0.15 0.07 -0.04 1.89 2.16 3im9A1 ILE 241 HG12 -0.00 -0.04 -0.09 -0.04 1.49 1.32 3im9A1 ILE 241 HG13 0.00 -0.10 -0.13 -0.04 1.21 0.94 3im9A1 ILE 241 HG23 0.17 -0.01 -0.19 -0.04 0.93 0.87 3im9A1 ILE 241 HD13 0.02 0.05 -0.30 -0.04 0.88 0.61 3im9A1 LYS 242 H -0.15 0.54 -0.25 -0.55 8.42 8.00 3im9A1 LYS 242 HA -0.80 0.01 0.26 -0.75 4.32 3.04 3im9A1 LYS 242 HB2 -1.08 0.09 0.10 -0.04 1.87 0.93 3im9A1 LYS 242 HB3 -0.50 0.01 0.14 -0.04 1.79 1.40 3im9A1 LYS 242 HG2 -0.68 -0.04 -0.20 -0.04 1.46 0.51 3im9A1 LYS 242 HG3 -1.92 -0.02 -0.03 -0.04 1.46 -0.55 3im9A1 LYS 242 HD2 -1.52 0.03 -0.03 -0.04 1.69 0.13 3im9A1 LYS 242 HD3 -0.56 -0.04 -0.03 -0.04 1.68 1.01 3im9A1 LYS 242 HE2 -0.41 -0.05 -0.10 -0.04 2.99 2.40 3im9A1 LYS 242 HE3 -0.55 0.08 -0.22 -0.04 2.99 2.26 3im9A1 SER 243 H -0.18 0.53 -0.22 -0.55 8.46 8.05 3im9A1 SER 243 HA -0.12 0.02 0.35 -0.75 4.49 3.99 3im9A1 SER 243 HB2 -0.09 0.05 0.14 -0.04 3.95 4.01 3im9A1 SER 243 HB3 -0.08 0.10 0.17 -0.04 3.93 4.08 3im9A1 ASN 244 H -0.08 0.54 -0.30 -0.55 8.53 8.14 3im9A1 ASN 244 HA -0.06 -0.02 0.40 -0.75 4.76 4.33 3im9A1 ASN 244 HB2 -0.05 0.19 0.15 -0.04 2.88 3.12 3im9A1 ASN 244 HB3 -0.06 -0.18 0.04 -0.04 2.79 2.55 3im9A1 ASN 244 HD21 -0.06 -0.01 -0.06 -0.04 7.03 6.86 3im9A1 ASN 244 HD22 -0.07 -0.03 -0.09 -0.04 7.74 7.52 3im9A1 MET 245 H -0.04 0.50 -0.30 -0.55 8.47 8.09 3im9A1 MET 245 HA 0.04 -0.01 0.57 -0.75 4.52 4.36 3im9A1 MET 245 HB2 0.13 0.19 0.05 -0.04 2.15 2.48 3im9A1 MET 245 HB3 0.44 -0.07 -0.07 -0.04 2.03 2.29 3im9A1 MET 245 HG2 0.18 0.20 -0.13 -0.04 2.63 2.83 3im9A1 MET 245 HG3 0.32 -0.05 -0.10 -0.04 2.56 2.69 3im9A1 MET 245 HE3 -0.55 -0.02 -0.08 -0.04 2.10 1.41 3im9A1 VAL 246 H 0.03 0.45 -0.13 -0.55 8.24 8.04 3im9A1 VAL 246 HA 0.29 0.08 0.67 -0.75 4.13 4.41 3im9A1 VAL 246 HB 0.06 0.12 0.15 -0.04 2.12 2.40 3im9A1 VAL 246 HG13 0.22 -0.02 -0.04 -0.04 0.97 1.10 3im9A1 VAL 246 HG23 0.07 0.04 0.01 -0.04 0.95 1.02 3im9A1 LYS 247 H -0.05 0.53 -0.04 -0.55 8.42 8.30 3im9A1 LYS 247 HA -0.77 0.03 0.22 -0.75 4.32 3.05 3im9A1 LYS 247 HB2 -0.13 0.03 0.06 -0.04 1.87 1.79 3im9A1 LYS 247 HB3 -0.23 -0.01 -0.02 -0.04 1.79 1.50 3im9A1 LYS 247 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 3im9A1 LYS 247 HG3 -0.02 0.22 0.04 -0.04 1.46 1.66 3im9A1 LYS 247 HD2 -0.04 -0.04 -0.10 -0.04 1.69 1.47 3im9A1 LYS 247 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 3im9A1 LYS 247 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.96 3im9A1 LYS 247 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 3im9A1 GLN 248 H -0.09 0.31 -0.54 -0.55 8.47 7.60 3im9A1 GLN 248 HA -0.06 0.00 0.20 -0.75 4.36 3.75 3im9A1 GLN 248 HB2 -0.02 0.16 0.20 -0.04 2.15 2.45 3im9A1 GLN 248 HB3 0.03 0.17 0.06 -0.04 2.02 2.24 3im9A1 GLN 248 HG2 0.15 0.05 0.02 -0.04 2.40 2.58 3im9A1 GLN 248 HG3 -0.01 -0.17 0.05 -0.04 2.39 2.22 3im9A1 GLN 248 HE21 0.05 0.28 0.09 -0.04 6.97 7.35 3im9A1 GLN 248 HE22 -0.01 -0.14 0.10 -0.04 7.69 7.60 3im9A1 LEU 249 H -0.13 0.44 -0.51 -0.55 8.37 7.62 3im9A1 LEU 249 HA -0.20 -0.08 0.27 -0.75 4.35 3.59 3im9A1 LEU 249 HB2 0.08 0.12 -0.04 -0.04 1.64 1.76 3im9A1 LEU 249 HB3 -0.04 -0.08 -0.07 -0.04 1.64 1.41 3im9A1 LEU 249 HG -0.10 0.19 0.10 -0.04 1.64 1.79 3im9A1 LEU 249 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 3im9A1 LEU 249 HD23 -0.43 -0.04 -0.02 -0.04 0.89 0.35 3im9A1 TYR 250 H -0.48 0.43 -0.36 -0.55 8.29 7.32 3im9A1 TYR 250 HA 0.03 0.20 0.80 -0.75 4.56 4.83 3im9A1 TYR 250 HB2 0.04 -0.06 0.02 -0.04 3.06 3.02 3im9A1 TYR 250 HB3 0.03 -0.13 -0.34 -0.04 2.98 2.50 3im9A1 TYR 250 HD2 0.03 -0.02 -0.19 -0.04 7.15 6.92 3im9A1 TYR 250 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.69 3im9A1 SER 251 H -0.02 0.33 -0.26 -0.55 8.46 7.96 3im9A1 SER 251 HA 0.08 0.14 0.81 -0.75 4.49 4.77 3im9A1 SER 251 HB2 -0.08 -0.08 -0.10 -0.04 3.95 3.64 3im9A1 SER 251 HB3 -0.03 0.06 0.02 -0.04 3.93 3.94 3im9A1 PRO 252 HA 0.04 0.22 0.60 -0.51 4.44 4.79 3im9A1 PRO 252 HB2 0.02 -0.12 -0.17 -0.04 2.28 1.97 3im9A1 PRO 252 HB3 0.07 0.06 -0.09 -0.04 2.02 2.02 3im9A1 PRO 252 HG2 0.04 -0.05 0.06 -0.04 2.03 2.05 3im9A1 PRO 252 HG3 0.08 0.13 0.10 -0.04 2.03 2.31 3im9A1 PRO 252 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 3im9A1 PRO 252 HD3 0.08 0.15 0.20 -0.04 3.65 4.04 3im9A1 VAL 253 H -0.17 0.64 0.45 -0.55 8.24 8.61 3im9A1 VAL 253 HA -0.19 0.09 0.73 -0.75 4.13 4.01 3im9A1 VAL 253 HB -0.31 -0.09 0.33 -0.04 2.12 2.00 3im9A1 VAL 253 HG13 -0.54 -0.06 -0.05 -0.04 0.97 0.29 3im9A1 VAL 253 HG23 -0.76 0.02 0.07 -0.04 0.95 0.24 3im9A1 GLN 254 H -0.09 0.70 0.22 -0.55 8.47 8.77 3im9A1 GLN 254 HA -0.04 0.06 0.63 -0.75 4.36 4.25 3im9A1 GLN 254 HB2 -0.09 0.02 0.09 -0.04 2.15 2.14 3im9A1 GLN 254 HB3 -0.08 -0.15 0.06 -0.04 2.02 1.81 3im9A1 GLN 254 HG2 -0.06 0.26 -0.05 -0.04 2.40 2.51 3im9A1 GLN 254 HG3 -0.07 0.09 -0.13 -0.04 2.39 2.24 3im9A1 GLN 254 HE21 -0.05 -0.07 -0.06 -0.04 6.97 6.75 3im9A1 GLN 254 HE22 -0.03 0.16 -0.03 -0.04 7.69 7.75 3im9A1 PHE 255 H 0.11 0.46 -0.03 -0.55 8.34 8.34 3im9A1 PHE 255 HA -0.04 0.02 0.38 -0.75 4.62 4.22 3im9A1 PHE 255 HB2 -0.02 -0.12 -0.01 -0.04 3.15 2.96 3im9A1 PHE 255 HB3 0.04 0.25 0.19 -0.04 3.06 3.50 3im9A1 PHE 255 HD2 0.02 0.18 -0.11 -0.04 7.28 7.33 3im9A1 PHE 255 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.14 3im9A1 PHE 255 HZ -0.08 -0.00 -0.13 -0.04 7.32 7.06 3im9A1 ILE 256 H 0.08 0.35 -0.03 -0.55 8.25 8.10 3im9A1 ILE 256 HA -0.05 0.13 0.36 -0.75 4.18 3.87 3im9A1 ILE 256 HB -0.02 -0.06 -0.01 -0.04 1.89 1.75 3im9A1 ILE 256 HG12 0.07 0.09 -0.25 -0.04 1.49 1.36 3im9A1 ILE 256 HG13 0.12 0.09 -0.54 -0.04 1.21 0.83 3im9A1 ILE 256 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 3im9A1 ILE 256 HD13 0.05 -0.02 -0.32 -0.04 0.88 0.55 3im9A1 ASN 257 H -0.07 0.09 -0.27 -0.55 8.53 7.74 3im9A1 ASN 257 HA -0.03 0.06 0.22 -0.75 4.76 4.25 3im9A1 ASN 257 HB2 -0.07 0.03 0.01 -0.04 2.88 2.81 3im9A1 ASN 257 HB3 -0.04 0.11 -0.03 -0.04 2.79 2.80 3im9A1 ASN 257 HD21 -0.13 -0.02 -0.03 -0.04 7.03 6.81 3im9A1 ASN 257 HD22 -0.09 0.08 -0.05 -0.04 7.74 7.64 3im9A1 SER 258 H -0.13 0.45 -0.28 -0.55 8.46 7.96 3im9A1 SER 258 HA -0.06 0.11 0.45 -0.75 4.49 4.24 3im9A1 SER 258 HB2 -0.27 0.07 0.03 -0.04 3.95 3.74 3im9A1 SER 258 HB3 -0.13 -0.06 -0.16 -0.04 3.93 3.54 3im9A1 THR 259 H -0.36 0.62 -0.13 -0.55 8.28 7.87 3im9A1 THR 259 HA -0.15 -0.00 0.44 -0.75 4.39 3.92 3im9A1 THR 259 HB -0.25 0.13 0.13 -0.04 4.32 4.29 3im9A1 THR 259 HG23 -0.34 -0.02 -0.11 -0.04 1.22 0.71 3im9A1 GLU 260 H -0.05 0.58 -0.15 -0.55 8.60 8.42 3im9A1 GLU 260 HA 0.01 0.03 0.31 -0.75 4.29 3.89 3im9A1 GLU 260 HB2 0.01 0.06 0.12 -0.04 2.09 2.25 3im9A1 GLU 260 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3im9A1 GLU 260 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.28 3im9A1 GLU 260 HG3 -0.03 0.13 0.03 -0.04 2.34 2.42 3im9A1 TRP 261 H 0.19 0.48 -0.27 -0.55 7.97 7.82 3im9A1 TRP 261 HA -0.07 0.00 0.27 -0.75 4.62 4.07 3im9A1 TRP 261 HB2 -0.08 0.16 0.20 -0.04 3.23 3.48 3im9A1 TRP 261 HB3 -0.10 0.04 0.13 -0.04 3.23 3.26 3im9A1 TRP 261 HD1 -0.05 0.00 0.06 -0.04 7.22 7.19 3im9A1 TRP 261 HE1 -0.03 -0.01 0.03 -0.04 10.20 10.16 3im9A1 TRP 261 HE3 -0.25 0.10 -0.36 -0.04 7.59 7.04 3im9A1 TRP 261 HZ2 -0.00 0.07 0.03 -0.04 7.44 7.49 3im9A1 TRP 261 HZ3 -0.52 0.04 -0.11 -0.04 7.13 6.50 3im9A1 TRP 261 HH2 0.07 0.06 -0.01 -0.04 7.19 7.27 3im9A1 LEU 262 H 0.19 0.42 -0.39 -0.55 8.37 8.05 3im9A1 LEU 262 HA -0.24 0.01 0.21 -0.75 4.35 3.58 3im9A1 LEU 262 HB2 0.26 0.17 0.12 -0.04 1.64 2.14 3im9A1 LEU 262 HB3 0.04 -0.07 -0.11 -0.04 1.64 1.46 3im9A1 LEU 262 HG 0.29 0.05 -0.07 -0.04 1.64 1.88 3im9A1 LEU 262 HD13 0.24 -0.03 -0.21 -0.04 0.93 0.89 3im9A1 LEU 262 HD23 -0.18 -0.02 -0.14 -0.04 0.89 0.52 3im9A1 ILE 263 H 0.08 0.53 -0.16 -0.55 8.25 8.15 3im9A1 ILE 263 HA 0.01 0.22 0.41 -0.75 4.18 4.06 3im9A1 ILE 263 HB 0.03 0.06 0.14 -0.04 1.89 2.08 3im9A1 ILE 263 HG12 0.29 0.09 -0.01 -0.04 1.49 1.82 3im9A1 ILE 263 HG13 0.32 0.13 0.03 -0.04 1.21 1.64 3im9A1 ILE 263 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 3im9A1 ILE 263 HD13 0.08 -0.04 -0.11 -0.04 0.88 0.77 3im9A1 ASP 264 H -0.12 0.61 -0.21 -0.55 8.40 8.13 3im9A1 ASP 264 HA -0.11 0.02 0.35 -0.75 4.63 4.14 3im9A1 ASP 264 HB2 -0.29 0.13 0.11 -0.04 2.71 2.62 3im9A1 ASP 264 HB3 -0.22 -0.07 0.08 -0.04 2.70 2.46 3im9A1 GLN 265 H -0.39 0.38 -0.48 -0.55 8.47 7.44 3im9A1 GLN 265 HA -0.28 0.15 0.94 -0.75 4.36 4.42 3im9A1 GLN 265 HB2 -0.56 0.03 0.01 -0.04 2.15 1.59 3im9A1 GLN 265 HB3 -0.28 -0.06 0.15 -0.04 2.02 1.80 3im9A1 GLN 265 HG2 -1.54 0.20 -0.01 -0.04 2.40 1.01 3im9A1 GLN 265 HG3 -1.35 -0.11 -0.01 -0.04 2.39 0.87 3im9A1 GLN 265 HE21 -0.39 -0.04 -0.03 -0.04 6.97 6.48 3im9A1 GLN 265 HE22 -0.36 -0.01 0.04 -0.04 7.69 7.32 3im9A1 GLY 266 H -0.09 0.54 -0.33 -0.55 8.43 8.00 3im9A1 GLY 266 HA2 -0.02 0.08 0.09 -0.51 4.01 3.65 3im9A1 GLY 266 HA3 0.07 0.06 0.56 -0.51 4.01 4.20 3im9A1 VAL 267 H -0.06 0.46 -0.09 -0.55 8.24 8.01 3im9A1 VAL 267 HA -0.01 0.12 0.64 -0.75 4.13 4.14 3im9A1 VAL 267 HB -0.21 -0.04 -0.34 -0.04 2.12 1.49 3im9A1 VAL 267 HG13 -0.79 -0.03 -0.30 -0.04 0.97 -0.19 3im9A1 VAL 267 HG23 -0.05 0.00 -0.25 -0.04 0.95 0.62 3im9A1 ASP 268 H -0.05 0.47 0.31 -0.55 8.40 8.58 3im9A1 ASP 268 HA 0.02 0.19 0.86 -0.75 4.63 4.95 3im9A1 ASP 268 HB2 0.01 -0.02 0.24 -0.04 2.71 2.90 3im9A1 ASP 268 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 3im9A1 HIS 269 H -0.15 0.25 0.11 -0.55 8.41 8.07 3im9A1 HIS 269 HA 0.03 0.30 0.78 -0.75 4.63 5.00 3im9A1 HIS 269 HB2 0.00 0.03 -0.14 -0.04 3.26 3.12 3im9A1 HIS 269 HB3 -0.03 -0.04 0.10 -0.04 3.20 3.18 3im9A1 HIS 269 HD2 0.08 0.16 -0.26 -0.04 6.97 6.92 3im9A1 HIS 269 HE1 0.32 0.02 -0.10 -0.04 7.75 7.95 3im9A1 PHE 270 H 0.38 0.71 0.26 -0.55 8.34 9.13 3im9A1 PHE 270 HA -0.06 0.26 0.99 -0.75 4.62 5.06 3im9A1 PHE 270 HB2 0.05 0.02 0.06 -0.04 3.15 3.24 3im9A1 PHE 270 HB3 0.00 -0.07 -0.16 -0.04 3.06 2.79 3im9A1 PHE 270 HD2 0.03 0.04 -0.21 -0.04 7.28 7.10 3im9A1 PHE 270 HE2 -0.00 0.02 -0.18 -0.04 7.38 7.18 3im9A1 PHE 270 HZ -0.03 0.08 -0.11 -0.04 7.32 7.22 3im9A1 ILE 271 H -0.10 0.71 0.32 -0.55 8.25 8.63 3im9A1 ILE 271 HA -0.10 0.22 0.86 -0.75 4.18 4.40 3im9A1 ILE 271 HB -0.33 -0.03 0.17 -0.04 1.89 1.66 3im9A1 ILE 271 HG12 -0.40 0.01 -0.20 -0.04 1.49 0.85 3im9A1 ILE 271 HG13 -0.66 -0.05 -0.34 -0.04 1.21 0.12 3im9A1 ILE 271 HG23 -0.39 -0.00 -0.23 -0.04 0.93 0.27 3im9A1 ILE 271 HD13 -0.56 0.01 -0.13 -0.04 0.88 0.16 3im9A1 GLU 272 H -0.04 0.67 0.37 -0.55 8.60 9.05 3im9A1 GLU 272 HA -0.16 0.26 0.77 -0.75 4.29 4.40 3im9A1 GLU 272 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 3im9A1 GLU 272 HB3 -0.03 -0.01 0.19 -0.04 1.99 2.11 3im9A1 GLU 272 HG2 -0.04 0.15 -0.23 -0.04 2.34 2.18 3im9A1 GLU 272 HG3 -0.04 0.02 -0.11 -0.04 2.34 2.17 3im9A1 ILE 273 H -0.21 0.54 0.35 -0.55 8.25 8.38 3im9A1 ILE 273 HA -0.09 0.26 1.05 -0.75 4.18 4.64 3im9A1 ILE 273 HB -0.08 -0.02 0.13 -0.04 1.89 1.88 3im9A1 ILE 273 HG12 -0.20 0.01 -0.19 -0.04 1.49 1.08 3im9A1 ILE 273 HG13 -0.29 -0.03 -0.60 -0.04 1.21 0.26 3im9A1 ILE 273 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 3im9A1 ILE 273 HD13 -0.20 -0.00 -0.08 -0.04 0.88 0.55 3im9A1 GLY 274 H -0.10 0.70 0.36 -0.55 8.43 8.84 3im9A1 GLY 274 HA2 -0.31 -0.06 0.34 -0.51 4.01 3.48 3im9A1 GLY 274 HA3 -0.04 0.09 0.53 -0.51 4.01 4.08 3im9A1 PRO 275 HA 0.05 0.04 0.59 -0.51 4.44 4.60 3im9A1 PRO 275 HB2 0.10 0.25 0.03 -0.04 2.28 2.62 3im9A1 PRO 275 HB3 0.28 -0.07 0.13 -0.04 2.02 2.32 3im9A1 PRO 275 HG2 0.07 0.01 -0.18 -0.04 2.03 1.90 3im9A1 PRO 275 HG3 0.21 -0.06 -0.02 -0.04 2.03 2.12 3im9A1 PRO 275 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 3im9A1 PRO 275 HD3 -0.17 0.07 0.18 -0.04 3.65 3.69 3im9A1 GLY 276 H 0.04 0.04 0.15 -0.55 8.43 8.11 3im9A1 GLY 276 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 3im9A1 GLY 276 HA3 0.00 0.09 0.43 -0.51 4.01 4.03 3im9A1 LYS 277 H -0.01 0.18 0.03 -0.55 8.42 8.06 3im9A1 LYS 277 HA -0.01 0.21 0.64 -0.75 4.32 4.41 3im9A1 LYS 277 HB2 0.00 -0.04 0.15 -0.04 1.87 1.95 3im9A1 LYS 277 HB3 0.00 0.10 -0.03 -0.04 1.79 1.83 3im9A1 LYS 277 HG2 0.00 -0.11 -0.09 -0.04 1.46 1.22 3im9A1 LYS 277 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 3im9A1 LYS 277 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 3im9A1 LYS 277 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 3im9A1 LYS 277 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3im9A1 LYS 277 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 3im9A1 VAL 278 H -0.04 0.25 -0.06 -0.55 8.24 7.85 3im9A1 VAL 278 HA -0.06 0.14 0.31 -0.75 4.13 3.77 3im9A1 VAL 278 HB -0.11 -0.04 0.04 -0.04 2.12 1.97 3im9A1 VAL 278 HG13 -0.16 0.02 -0.15 -0.04 0.97 0.64 3im9A1 VAL 278 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86 3im9A1 LEU 279 H -0.08 0.13 -0.21 -0.55 8.37 7.67 3im9A1 LEU 279 HA -0.23 0.10 0.24 -0.75 4.35 3.71 3im9A1 LEU 279 HB2 -0.00 0.04 -0.14 -0.04 1.64 1.49 3im9A1 LEU 279 HB3 0.10 0.07 -0.13 -0.04 1.64 1.64 3im9A1 LEU 279 HG -0.10 -0.05 -0.12 -0.04 1.64 1.33 3im9A1 LEU 279 HD13 0.12 0.05 -0.38 -0.04 0.93 0.67 3im9A1 LEU 279 HD23 -0.56 -0.00 -0.13 -0.04 0.89 0.16 3im9A1 SER 280 H -0.02 0.05 -0.44 -0.55 8.46 7.51 3im9A1 SER 280 HA 0.01 0.09 0.34 -0.75 4.49 4.17 3im9A1 SER 280 HB2 0.01 0.12 0.03 -0.04 3.95 4.07 3im9A1 SER 280 HB3 0.03 0.07 -0.03 -0.04 3.93 3.95 3im9A1 GLY 281 H -0.02 0.34 -0.31 -0.55 8.43 7.89 3im9A1 GLY 281 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 3im9A1 GLY 281 HA3 -0.02 0.03 0.23 -0.51 4.01 3.75 3im9A1 LEU 282 H -0.04 0.31 -0.21 -0.55 8.37 7.88 3im9A1 LEU 282 HA 0.01 0.03 0.40 -0.75 4.35 4.04 3im9A1 LEU 282 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 3im9A1 LEU 282 HB3 0.11 0.16 -0.09 -0.04 1.64 1.78 3im9A1 LEU 282 HG -0.15 0.17 -0.02 -0.04 1.64 1.60 3im9A1 LEU 282 HD13 -0.48 -0.03 -0.10 -0.04 0.93 0.27 3im9A1 LEU 282 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.59 3im9A1 ILE 283 H 0.04 0.63 -0.12 -0.55 8.25 8.26 3im9A1 ILE 283 HA -0.03 -0.00 0.49 -0.75 4.18 3.88 3im9A1 ILE 283 HB -0.11 0.06 0.07 -0.04 1.89 1.87 3im9A1 ILE 283 HG12 -0.32 -0.03 -0.04 -0.04 1.49 1.06 3im9A1 ILE 283 HG13 0.15 0.06 -0.01 -0.04 1.21 1.36 3im9A1 ILE 283 HG23 -0.38 0.02 -0.14 -0.04 0.93 0.39 3im9A1 ILE 283 HD13 -0.63 -0.03 -0.17 -0.04 0.88 0.01 3im9A1 LYS 284 H 0.00 0.53 -0.22 -0.55 8.42 8.18 3im9A1 LYS 284 HA 0.01 0.17 0.31 -0.75 4.32 4.05 3im9A1 LYS 284 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 3im9A1 LYS 284 HB3 0.01 0.09 0.07 -0.04 1.79 1.92 3im9A1 LYS 284 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 3im9A1 LYS 284 HG3 0.01 -0.01 -0.20 -0.04 1.46 1.22 3im9A1 LYS 284 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 3im9A1 LYS 284 HD3 0.02 0.01 0.09 -0.04 1.68 1.76 3im9A1 LYS 284 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 3im9A1 LYS 284 HE3 0.02 -0.07 0.00 -0.04 2.99 2.90 3im9A1 LYS 285 H 0.01 0.31 -0.42 -0.55 8.42 7.77 3im9A1 LYS 285 HA 0.01 0.05 0.48 -0.75 4.32 4.12 3im9A1 LYS 285 HB2 0.02 0.09 0.10 -0.04 1.87 2.04 3im9A1 LYS 285 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 3im9A1 LYS 285 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.39 3im9A1 LYS 285 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 3im9A1 LYS 285 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 3im9A1 LYS 285 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 3im9A1 LYS 285 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 3im9A1 LYS 285 HE3 0.00 0.05 -0.05 -0.04 2.99 2.95 3im9A1 ILE 286 H 0.01 0.30 -0.31 -0.55 8.25 7.70 3im9A1 ILE 286 HA 0.01 -0.01 0.70 -0.75 4.18 4.13 3im9A1 ILE 286 HB -0.04 0.10 0.16 -0.04 1.89 2.07 3im9A1 ILE 286 HG12 0.02 -0.14 0.04 -0.04 1.49 1.37 3im9A1 ILE 286 HG13 0.05 0.08 0.05 -0.04 1.21 1.34 3im9A1 ILE 286 HG23 -0.04 -0.04 -0.14 -0.04 0.93 0.68 3im9A1 ILE 286 HD13 0.06 0.02 -0.08 -0.04 0.88 0.84 3im9A1 ASN 287 H -0.01 0.82 0.02 -0.55 8.53 8.82 3im9A1 ASN 287 HA 0.01 0.06 0.57 -0.75 4.76 4.64 3im9A1 ASN 287 HB2 0.02 0.07 -0.12 -0.04 2.88 2.80 3im9A1 ASN 287 HB3 0.03 0.00 0.06 -0.04 2.79 2.84 3im9A1 ASN 287 HD21 0.03 0.02 -0.02 -0.04 7.03 7.01 3im9A1 ASN 287 HD22 0.03 0.04 -0.00 -0.04 7.74 7.76 3im9A1 ARG 288 H 0.02 0.13 0.07 -0.55 8.46 8.13 3im9A1 ARG 288 HA 0.02 0.24 0.61 -0.75 4.34 4.46 3im9A1 ARG 288 HB2 0.02 -0.02 0.17 -0.04 1.90 2.03 3im9A1 ARG 288 HB3 0.01 0.10 0.09 -0.04 1.80 1.96 3im9A1 ARG 288 HG2 0.01 -0.03 0.06 -0.04 1.67 1.68 3im9A1 ARG 288 HG3 0.01 0.01 -0.12 -0.04 1.67 1.53 3im9A1 ARG 288 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3im9A1 ARG 288 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 3im9A1 ASP 289 H 0.03 -0.02 -0.34 -0.55 8.40 7.53 3im9A1 ASP 289 HA 0.02 0.19 0.65 -0.75 4.63 4.74 3im9A1 ASP 289 HB2 0.03 -0.02 -0.04 -0.04 2.71 2.64 3im9A1 ASP 289 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 3im9A1 VAL 290 H 0.08 0.05 -0.15 -0.55 8.24 7.67 3im9A1 VAL 290 HA 0.08 0.15 0.72 -0.75 4.13 4.33 3im9A1 VAL 290 HB 0.29 0.00 -0.19 -0.04 2.12 2.18 3im9A1 VAL 290 HG13 0.18 -0.02 -0.00 -0.04 0.97 1.09 3im9A1 VAL 290 HG23 0.21 0.02 -0.20 -0.04 0.95 0.94 3im9A1 LYS 291 H 0.10 0.68 0.31 -0.55 8.42 8.95 3im9A1 LYS 291 HA 0.06 0.11 0.53 -0.75 4.32 4.26 3im9A1 LYS 291 HB2 -0.07 0.03 0.15 -0.04 1.87 1.94 3im9A1 LYS 291 HB3 -0.08 -0.00 0.29 -0.04 1.79 1.95 3im9A1 LYS 291 HG2 -0.13 -0.05 -0.33 -0.04 1.46 0.91 3im9A1 LYS 291 HG3 -0.07 0.00 0.01 -0.04 1.46 1.37 3im9A1 LYS 291 HD2 -0.23 0.02 0.00 -0.04 1.69 1.44 3im9A1 LYS 291 HD3 -0.92 -0.02 -0.04 -0.04 1.68 0.65 3im9A1 LYS 291 HE2 -0.20 0.01 -0.03 -0.04 2.99 2.72 3im9A1 LYS 291 HE3 -0.27 -0.03 -0.09 -0.04 2.99 2.56 3im9A1 LEU 292 H 0.10 0.22 0.18 -0.55 8.37 8.33 3im9A1 LEU 292 HA 0.24 0.25 0.99 -0.75 4.35 5.08 3im9A1 LEU 292 HB2 0.08 -0.01 0.11 -0.04 1.64 1.79 3im9A1 LEU 292 HB3 0.09 -0.10 0.00 -0.04 1.64 1.60 3im9A1 LEU 292 HG 0.12 0.15 -0.42 -0.04 1.64 1.45 3im9A1 LEU 292 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 3im9A1 LEU 292 HD23 0.13 -0.00 -0.12 -0.04 0.89 0.86 3im9A1 THR 293 H 0.18 0.68 0.36 -0.55 8.28 8.95 3im9A1 THR 293 HA 0.13 0.16 0.83 -0.75 4.39 4.76 3im9A1 THR 293 HB 0.12 -0.03 0.04 -0.04 4.32 4.41 3im9A1 THR 293 HG23 0.15 -0.00 -0.17 -0.04 1.22 1.16 3im9A1 SER 294 H 0.06 0.23 0.14 -0.55 8.46 8.34 3im9A1 SER 294 HA -0.02 0.22 1.05 -0.75 4.49 4.99 3im9A1 SER 294 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.85 3im9A1 SER 294 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 3im9A1 ILE 295 H -0.06 0.94 0.28 -0.55 8.25 8.86 3im9A1 ILE 295 HA 0.00 0.02 0.83 -0.75 4.18 4.28 3im9A1 ILE 295 HB -0.11 0.02 0.18 -0.04 1.89 1.94 3im9A1 ILE 295 HG12 -0.14 -0.01 -0.26 -0.04 1.49 1.03 3im9A1 ILE 295 HG13 -0.29 0.05 -0.13 -0.04 1.21 0.79 3im9A1 ILE 295 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 3im9A1 ILE 295 HD13 0.02 0.04 -0.18 -0.04 0.88 0.72 3im9A1 GLN 296 H 0.02 -0.02 0.15 -0.55 8.47 8.07 3im9A1 GLN 296 HA -0.04 0.38 0.88 -0.75 4.36 4.83 3im9A1 GLN 296 HB2 0.03 -0.05 0.05 -0.04 2.15 2.14 3im9A1 GLN 296 HB3 0.05 -0.09 0.06 -0.04 2.02 1.99 3im9A1 GLN 296 HG2 -0.00 0.37 -0.01 -0.04 2.40 2.72 3im9A1 GLN 296 HG3 0.00 -0.07 -0.35 -0.04 2.39 1.93 3im9A1 GLN 296 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 3im9A1 GLN 296 HE22 0.04 -0.05 0.05 -0.04 7.69 7.69 3im9A1 THR 297 H 0.04 0.00 0.19 -0.55 8.28 7.97 3im9A1 THR 297 HA 0.09 0.25 0.88 -0.75 4.39 4.86 3im9A1 THR 297 HB 0.04 -0.03 0.10 -0.04 4.32 4.40 3im9A1 THR 297 HG23 0.05 0.04 -0.11 -0.04 1.22 1.16 3im9A1 LEU 298 H 0.05 0.18 0.09 -0.55 8.37 8.15 3im9A1 LEU 298 HA 0.05 0.12 0.41 -0.75 4.35 4.18 3im9A1 LEU 298 HB2 0.03 0.01 -0.08 -0.04 1.64 1.57 3im9A1 LEU 298 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 3im9A1 LEU 298 HG 0.03 -0.02 -0.12 -0.04 1.64 1.49 3im9A1 LEU 298 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 3im9A1 LEU 298 HD23 0.01 0.08 -0.00 -0.04 0.89 0.93 3im9A1 GLU 299 H 0.04 0.07 -0.12 -0.55 8.60 8.04 3im9A1 GLU 299 HA 0.04 0.15 0.43 -0.75 4.29 4.15 3im9A1 GLU 299 HB2 0.03 -0.06 0.05 -0.04 2.09 2.08 3im9A1 GLU 299 HB3 0.03 0.09 0.02 -0.04 1.99 2.10 3im9A1 GLU 299 HG2 0.02 -0.08 0.05 -0.04 2.34 2.28 3im9A1 GLU 299 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 3im9A1 ASP 300 H 0.05 -0.03 -0.27 -0.55 8.40 7.61 3im9A1 ASP 300 HA 0.08 0.14 0.49 -0.75 4.63 4.58 3im9A1 ASP 300 HB2 0.05 0.04 0.18 -0.04 2.71 2.94 3im9A1 ASP 300 HB3 0.06 0.15 0.08 -0.04 2.70 2.95 3im9A1 VAL 301 H 0.07 0.38 -0.11 -0.55 8.24 8.03 3im9A1 VAL 301 HA 0.11 0.06 0.46 -0.75 4.13 4.02 3im9A1 VAL 301 HB 0.06 0.11 0.17 -0.04 2.12 2.42 3im9A1 VAL 301 HG13 0.08 -0.01 -0.22 -0.04 0.97 0.77 3im9A1 VAL 301 HG23 0.04 0.02 -0.07 -0.04 0.95 0.91 3im9A1 LYS 302 H 0.07 0.54 -0.07 -0.55 8.42 8.40 3im9A1 LYS 302 HA 0.07 0.03 0.42 -0.75 4.32 4.09 3im9A1 LYS 302 HB2 0.05 0.03 0.18 -0.04 1.87 2.09 3im9A1 LYS 302 HB3 0.04 -0.00 0.01 -0.04 1.79 1.80 3im9A1 LYS 302 HG2 0.04 -0.00 0.05 -0.04 1.46 1.50 3im9A1 LYS 302 HG3 0.04 0.06 0.06 -0.04 1.46 1.59 3im9A1 LYS 302 HD2 0.03 -0.08 -0.06 -0.04 1.69 1.53 3im9A1 LYS 302 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 3im9A1 LYS 302 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3im9A1 LYS 302 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 3im9A1 GLY 303 H 0.09 0.47 -0.17 -0.55 8.43 8.26 3im9A1 GLY 303 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 3im9A1 GLY 303 HA3 0.08 -0.02 0.29 -0.51 4.01 3.85 3im9A1 TRP 304 H 0.27 0.44 -0.16 -0.55 7.97 7.97 3im9A1 TRP 304 HA 0.02 0.01 0.50 -0.75 4.62 4.39 3im9A1 TRP 304 HB2 0.02 -0.08 0.08 -0.04 3.23 3.22 3im9A1 TRP 304 HB3 0.02 0.03 0.16 -0.04 3.23 3.39 3im9A1 TRP 304 HD1 0.01 -0.10 -0.19 -0.04 7.22 6.90 3im9A1 TRP 304 HE1 0.00 0.36 -0.22 -0.04 10.20 10.29 3im9A1 TRP 304 HE3 0.04 -0.03 -0.02 -0.04 7.59 7.53 3im9A1 TRP 304 HZ2 -0.01 0.08 0.04 -0.04 7.44 7.51 3im9A1 TRP 304 HZ3 0.13 -0.05 -0.06 -0.04 7.13 7.11 3im9A1 TRP 304 HH2 0.03 -0.03 -0.04 -0.04 7.19 7.11 3im9A1 ASN 305 H 0.20 0.51 -0.21 -0.55 8.53 8.47 3im9A1 ASN 305 HA 0.06 0.06 0.11 -0.75 4.76 4.24 3im9A1 ASN 305 HB2 0.09 0.05 0.14 -0.04 2.88 3.12 3im9A1 ASN 305 HB3 0.06 -0.07 0.10 -0.04 2.79 2.84 3im9A1 ASN 305 HD21 0.11 0.41 0.21 -0.04 7.03 7.72 3im9A1 ASN 305 HD22 0.09 -0.10 0.02 -0.04 7.74 7.71