============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 8 1.040 38.116 38.093 51.941 -99.200 -91.000 TRP6 8 1.020 38.480 40.274 51.084 -99.200 -91.000 PHE 12 1.000 51.210 44.106 54.392 -99.200 -91.000 TRP 23 1.040 57.728 44.986 53.527 -99.200 -91.000 TRP6 23 1.020 57.639 43.228 55.129 -99.200 -91.000 HIS 40 0.900 50.844 46.890 49.147 -99.200 -91.000 HIS 50 0.900 46.374 52.703 49.195 -99.200 -91.000 HIS 51 0.900 45.985 42.651 49.975 -99.200 -91.000 TRP 52 1.040 42.337 43.804 53.761 -99.200 -91.000 TRP6 52 1.020 42.698 44.779 55.891 -99.200 -91.000 PHE 73 1.000 47.314 43.193 59.024 -99.200 -91.000 TRP 81 1.040 39.983 51.609 54.018 -99.200 -91.000 TRP6 81 1.020 39.509 49.398 53.299 -99.200 -91.000 TRP 85 1.040 35.453 49.693 52.223 -99.200 -91.000 TRP6 85 1.020 34.344 49.015 50.238 -99.200 -91.000 HIS 89 0.900 41.037 43.544 62.190 -99.200 -91.000 PHE 123 1.000 63.910 38.367 34.673 -99.200 -91.000 TYR 141 0.840 46.251 31.699 34.791 -99.200 -91.000 HIS 145 0.900 45.019 24.440 41.472 -99.200 -91.000 PHE 146 1.000 42.172 32.334 37.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5wA1 GLY 54 HA2 -0.00 0.00 0.16 -0.51 4.01 3.66 1a5wA1 GLY 54 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 1a5wA1 LEU 55 H 0.00 0.20 0.08 -0.55 8.37 8.10 1a5wA1 LEU 55 HA 0.00 -0.01 0.26 -0.75 4.35 3.85 1a5wA1 LEU 55 HB2 0.00 -0.01 0.04 -0.04 1.64 1.64 1a5wA1 LEU 55 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 1a5wA1 LEU 55 HG 0.00 0.06 0.08 -0.04 1.64 1.74 1a5wA1 LEU 55 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 1a5wA1 LEU 55 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1a5wA1 GLY 56 H 0.00 0.03 -0.77 -0.55 8.43 7.14 1a5wA1 GLY 56 HA2 0.01 0.15 0.90 -0.51 4.01 4.55 1a5wA1 GLY 56 HA3 0.01 0.00 0.30 -0.51 4.01 3.81 1a5wA1 PRO 57 HA 0.00 0.09 0.76 -0.51 4.44 4.79 1a5wA1 PRO 57 HB2 0.02 0.06 0.06 -0.04 2.28 2.37 1a5wA1 PRO 57 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1a5wA1 PRO 57 HG2 0.01 0.13 0.18 -0.04 2.03 2.31 1a5wA1 PRO 57 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1a5wA1 PRO 57 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1a5wA1 PRO 57 HD3 0.01 0.10 0.26 -0.04 3.65 3.98 1a5wA1 LEU 58 H 0.00 0.06 0.13 -0.55 8.37 8.01 1a5wA1 LEU 58 HA -0.01 0.14 0.56 -0.75 4.35 4.28 1a5wA1 LEU 58 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1a5wA1 LEU 58 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.52 1a5wA1 LEU 58 HG -0.01 0.08 0.02 -0.04 1.64 1.69 1a5wA1 LEU 58 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1a5wA1 LEU 58 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 1a5wA1 GLN 59 H -0.03 0.16 0.10 -0.55 8.47 8.16 1a5wA1 GLN 59 HA 0.05 0.09 0.54 -0.75 4.36 4.28 1a5wA1 GLN 59 HB2 -0.04 0.05 0.20 -0.04 2.15 2.33 1a5wA1 GLN 59 HB3 -0.13 -0.20 0.30 -0.04 2.02 1.95 1a5wA1 GLN 59 HG2 0.06 0.02 -0.03 -0.04 2.40 2.41 1a5wA1 GLN 59 HG3 0.02 0.11 -0.03 -0.04 2.39 2.45 1a5wA1 GLN 59 HE21 0.59 0.01 -0.25 -0.04 6.97 7.28 1a5wA1 GLN 59 HE22 0.15 0.11 -0.22 -0.04 7.69 7.68 1a5wA1 ILE 60 H 0.07 0.32 0.22 -0.55 8.25 8.31 1a5wA1 ILE 60 HA -0.09 0.32 0.96 -0.75 4.18 4.62 1a5wA1 ILE 60 HB 0.04 -0.03 0.04 -0.04 1.89 1.89 1a5wA1 ILE 60 HG12 -0.05 0.04 -0.10 -0.04 1.49 1.34 1a5wA1 ILE 60 HG13 -0.02 -0.11 -0.60 -0.04 1.21 0.45 1a5wA1 ILE 60 HG23 0.02 0.01 -0.17 -0.04 0.93 0.74 1a5wA1 ILE 60 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 1a5wA1 TRP 61 H 0.07 0.57 0.36 -0.55 7.97 8.43 1a5wA1 TRP 61 HA -0.01 0.21 1.10 -0.75 4.62 5.17 1a5wA1 TRP 61 HB2 -0.07 -0.03 0.08 -0.04 3.23 3.16 1a5wA1 TRP 61 HB3 0.03 0.02 -0.08 -0.04 3.23 3.16 1a5wA1 TRP 61 HD1 -0.03 -0.10 -0.38 -0.04 7.22 6.66 1a5wA1 TRP 61 HE1 -0.04 0.06 -0.19 -0.04 10.20 9.98 1a5wA1 TRP 61 HE3 -0.10 -0.07 -0.13 -0.04 7.59 7.25 1a5wA1 TRP 61 HZ2 -0.06 0.24 -0.23 -0.04 7.44 7.35 1a5wA1 TRP 61 HZ3 -0.03 -0.05 -0.08 -0.04 7.13 6.94 1a5wA1 TRP 61 HH2 -0.10 0.00 -0.43 -0.04 7.19 6.62 1a5wA1 GLN 62 H 0.14 0.64 0.41 -0.55 8.47 9.11 1a5wA1 GLN 62 HA 0.10 0.32 0.98 -0.75 4.36 5.00 1a5wA1 GLN 62 HB2 0.04 -0.09 0.17 -0.04 2.15 2.24 1a5wA1 GLN 62 HB3 0.04 -0.01 0.05 -0.04 2.02 2.07 1a5wA1 GLN 62 HG2 0.05 0.09 -0.03 -0.04 2.40 2.47 1a5wA1 GLN 62 HG3 0.07 0.02 -0.19 -0.04 2.39 2.24 1a5wA1 GLN 62 HE21 0.02 -0.14 -0.04 -0.04 6.97 6.77 1a5wA1 GLN 62 HE22 0.03 0.13 -0.05 -0.04 7.69 7.75 1a5wA1 THR 63 H 0.08 0.56 0.33 -0.55 8.28 8.70 1a5wA1 THR 63 HA 0.07 0.42 1.22 -0.75 4.39 5.35 1a5wA1 THR 63 HB 0.28 -0.04 0.03 -0.04 4.32 4.55 1a5wA1 THR 63 HG23 -0.10 -0.01 -0.17 -0.04 1.22 0.90 1a5wA1 ASP 64 H -0.06 0.64 0.37 -0.55 8.40 8.80 1a5wA1 ASP 64 HA 0.26 0.02 0.29 -0.75 4.63 4.45 1a5wA1 ASP 64 HB2 0.17 -0.07 0.23 -0.04 2.71 3.00 1a5wA1 ASP 64 HB3 0.08 0.04 0.00 -0.04 2.70 2.79 1a5wA1 PHE 65 H 0.34 0.13 0.19 -0.55 8.34 8.44 1a5wA1 PHE 65 HA 0.06 0.42 0.96 -0.75 4.62 5.31 1a5wA1 PHE 65 HB2 -0.06 -0.10 0.08 -0.04 3.15 3.03 1a5wA1 PHE 65 HB3 0.21 0.02 -0.09 -0.04 3.06 3.16 1a5wA1 PHE 65 HD2 -0.05 -0.01 -0.28 -0.04 7.28 6.90 1a5wA1 PHE 65 HE2 -0.46 0.02 -0.19 -0.04 7.38 6.70 1a5wA1 PHE 65 HZ -0.60 -0.07 -0.30 -0.04 7.32 6.32 1a5wA1 THR 66 H 0.31 0.73 0.29 -0.55 8.28 9.06 1a5wA1 THR 66 HA 0.25 0.09 0.68 -0.75 4.39 4.65 1a5wA1 THR 66 HB 0.09 -0.01 -0.14 -0.04 4.32 4.22 1a5wA1 THR 66 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 1a5wA1 LEU 67 H -0.10 0.14 0.13 -0.55 8.37 8.00 1a5wA1 LEU 67 HA -0.70 0.20 0.85 -0.75 4.35 3.94 1a5wA1 LEU 67 HB2 -1.33 -0.05 0.04 -0.04 1.64 0.26 1a5wA1 LEU 67 HB3 -0.39 0.00 0.16 -0.04 1.64 1.37 1a5wA1 LEU 67 HG -0.43 0.01 -0.15 -0.04 1.64 1.02 1a5wA1 LEU 67 HD13 -1.31 0.02 -0.12 -0.04 0.93 -0.51 1a5wA1 LEU 67 HD23 -0.36 -0.00 -0.02 -0.04 0.89 0.46 1a5wA1 GLU 68 H -0.30 0.77 0.22 -0.55 8.60 8.75 1a5wA1 GLU 68 HA -0.12 0.19 0.83 -0.75 4.29 4.44 1a5wA1 GLU 68 HB2 -0.06 0.05 -0.12 -0.04 2.09 1.91 1a5wA1 GLU 68 HB3 -0.08 0.07 0.13 -0.04 1.99 2.06 1a5wA1 GLU 68 HG2 -0.03 0.07 -0.06 -0.04 2.34 2.28 1a5wA1 GLU 68 HG3 -0.05 -0.15 -0.11 -0.04 2.34 1.99 1a5wA1 PRO 69 HA -0.13 0.03 0.29 -0.51 4.44 4.12 1a5wA1 PRO 69 HB2 -0.07 0.07 -0.01 -0.04 2.28 2.23 1a5wA1 PRO 69 HB3 -0.09 0.03 0.07 -0.04 2.02 2.00 1a5wA1 PRO 69 HG2 -0.10 0.08 0.02 -0.04 2.03 1.98 1a5wA1 PRO 69 HG3 -0.17 0.01 -0.02 -0.04 2.03 1.81 1a5wA1 PRO 69 HD2 -0.10 0.15 0.11 -0.04 3.68 3.80 1a5wA1 PRO 69 HD3 -0.17 0.20 -0.24 -0.04 3.65 3.39 1a5wA1 ARG 70 H -0.06 0.12 -0.43 -0.55 8.46 7.53 1a5wA1 ARG 70 HA -0.05 0.05 0.39 -0.75 4.34 3.98 1a5wA1 ARG 70 HB2 -0.03 -0.01 -0.09 -0.04 1.90 1.72 1a5wA1 ARG 70 HB3 -0.02 0.04 0.00 -0.04 1.80 1.78 1a5wA1 ARG 70 HG2 -0.01 0.12 -0.22 -0.04 1.67 1.51 1a5wA1 ARG 70 HG3 -0.03 -0.11 -0.09 -0.04 1.67 1.40 1a5wA1 ARG 70 HD2 -0.00 -0.05 -0.11 -0.04 3.22 3.02 1a5wA1 ARG 70 HD3 0.02 0.13 -0.11 -0.04 3.22 3.21 1a5wA1 MET 71 H -0.07 0.55 -0.38 -0.55 8.47 8.02 1a5wA1 MET 71 HA -0.06 0.20 0.79 -0.75 4.52 4.70 1a5wA1 MET 71 HB2 -0.06 0.10 0.01 -0.04 2.15 2.16 1a5wA1 MET 71 HB3 -0.04 0.03 0.05 -0.04 2.03 2.03 1a5wA1 MET 71 HG2 -0.04 -0.09 -0.25 -0.04 2.63 2.22 1a5wA1 MET 71 HG3 -0.03 -0.02 -0.08 -0.04 2.56 2.39 1a5wA1 MET 71 HE3 -0.00 -0.00 -0.09 -0.04 2.10 1.96 1a5wA1 ALA 72 H -0.07 0.36 -0.32 -0.55 8.40 7.83 1a5wA1 ALA 72 HA -0.05 -0.08 0.11 -0.75 4.34 3.56 1a5wA1 ALA 72 HB3 -0.06 0.00 0.05 -0.04 1.41 1.36 1a5wA1 PRO 73 HA -0.02 0.02 0.32 -0.51 4.44 4.26 1a5wA1 PRO 73 HB2 0.00 0.00 0.08 -0.04 2.28 2.32 1a5wA1 PRO 73 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 1a5wA1 PRO 73 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 1a5wA1 PRO 73 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 1a5wA1 PRO 73 HD2 -0.03 0.15 0.43 -0.04 3.68 4.18 1a5wA1 PRO 73 HD3 -0.03 0.07 0.07 -0.04 3.65 3.72 1a5wA1 ARG 74 H -0.02 0.37 -0.05 -0.55 8.46 8.21 1a5wA1 ARG 74 HA 0.06 0.06 0.40 -0.75 4.34 4.11 1a5wA1 ARG 74 HB2 -0.01 0.10 0.06 -0.04 1.90 2.00 1a5wA1 ARG 74 HB3 -0.00 -0.06 -0.14 -0.04 1.80 1.56 1a5wA1 ARG 74 HG2 0.03 -0.13 -0.18 -0.04 1.67 1.34 1a5wA1 ARG 74 HG3 0.03 -0.03 -0.25 -0.04 1.67 1.38 1a5wA1 ARG 74 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1a5wA1 ARG 74 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1a5wA1 SER 75 H -0.01 0.29 -0.10 -0.55 8.46 8.10 1a5wA1 SER 75 HA -0.07 0.24 0.26 -0.75 4.49 4.17 1a5wA1 SER 75 HB2 -0.27 -0.22 -0.28 -0.04 3.95 3.14 1a5wA1 SER 75 HB3 -0.13 -0.02 -0.33 -0.04 3.93 3.42 1a5wA1 TRP 76 H 0.22 0.50 -0.15 -0.55 7.97 8.00 1a5wA1 TRP 76 HA 0.08 0.14 0.86 -0.75 4.62 4.94 1a5wA1 TRP 76 HB2 0.09 0.12 -0.15 -0.04 3.23 3.24 1a5wA1 TRP 76 HB3 0.20 -0.04 -0.20 -0.04 3.23 3.14 1a5wA1 TRP 76 HD1 -0.04 0.24 -0.26 -0.04 7.22 7.12 1a5wA1 TRP 76 HE1 -0.06 0.03 -0.01 -0.04 10.20 10.11 1a5wA1 TRP 76 HE3 0.13 0.09 -0.29 -0.04 7.59 7.48 1a5wA1 TRP 76 HZ2 -0.06 0.02 -0.03 -0.04 7.44 7.33 1a5wA1 TRP 76 HZ3 0.03 0.03 -0.30 -0.04 7.13 6.85 1a5wA1 TRP 76 HH2 -0.03 0.02 -0.05 -0.04 7.19 7.08 1a5wA1 LEU 77 H 0.21 0.64 0.28 -0.55 8.37 8.96 1a5wA1 LEU 77 HA 0.13 0.28 0.95 -0.75 4.35 4.96 1a5wA1 LEU 77 HB2 0.05 -0.06 0.11 -0.04 1.64 1.70 1a5wA1 LEU 77 HB3 0.01 0.05 -0.04 -0.04 1.64 1.62 1a5wA1 LEU 77 HG 0.00 0.03 -0.10 -0.04 1.64 1.53 1a5wA1 LEU 77 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.76 1a5wA1 LEU 77 HD23 0.01 0.01 -0.19 -0.04 0.89 0.67 1a5wA1 ALA 78 H 0.04 0.52 0.26 -0.55 8.40 8.68 1a5wA1 ALA 78 HA -0.98 0.16 0.93 -0.75 4.34 3.70 1a5wA1 ALA 78 HB3 -1.08 -0.03 0.02 -0.04 1.41 0.28 1a5wA1 VAL 79 H -0.39 0.70 0.32 -0.55 8.24 8.32 1a5wA1 VAL 79 HA -0.11 0.33 1.03 -0.75 4.13 4.63 1a5wA1 VAL 79 HB -0.07 -0.11 -0.01 -0.04 2.12 1.89 1a5wA1 VAL 79 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.65 1a5wA1 VAL 79 HG23 -0.05 0.02 -0.32 -0.04 0.95 0.56 1a5wA1 THR 80 H -0.01 0.67 0.32 -0.55 8.28 8.71 1a5wA1 THR 80 HA 0.03 0.31 1.16 -0.75 4.39 5.13 1a5wA1 THR 80 HB -0.10 0.01 0.12 -0.04 4.32 4.31 1a5wA1 THR 80 HG23 -0.73 -0.01 -0.25 -0.04 1.22 0.18 1a5wA1 VAL 81 H -0.03 0.54 0.32 -0.55 8.24 8.52 1a5wA1 VAL 81 HA -0.13 0.39 0.90 -0.75 4.13 4.54 1a5wA1 VAL 81 HB -0.02 -0.16 0.04 -0.04 2.12 1.95 1a5wA1 VAL 81 HG13 -0.05 0.02 -0.33 -0.04 0.97 0.58 1a5wA1 VAL 81 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 1a5wA1 ASP 82 H -0.17 0.81 0.09 -0.55 8.40 8.58 1a5wA1 ASP 82 HA 0.09 0.14 0.78 -0.75 4.63 4.88 1a5wA1 ASP 82 HB2 -0.27 0.11 0.02 -0.04 2.71 2.53 1a5wA1 ASP 82 HB3 -0.08 -0.11 0.22 -0.04 2.70 2.69 1a5wA1 THR 83 H 0.13 0.58 0.30 -0.55 8.28 8.73 1a5wA1 THR 83 HA 0.02 0.03 0.35 -0.75 4.39 4.03 1a5wA1 THR 83 HB 0.03 -0.01 0.11 -0.04 4.32 4.40 1a5wA1 THR 83 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.21 1a5wA1 ALA 84 H 0.09 0.04 -0.31 -0.55 8.40 7.67 1a5wA1 ALA 84 HA 0.03 0.13 0.52 -0.75 4.34 4.26 1a5wA1 ALA 84 HB3 0.05 0.07 -0.06 -0.04 1.41 1.44 1a5wA1 SER 85 H 0.01 0.12 -0.12 -0.55 8.46 7.92 1a5wA1 SER 85 HA -0.01 0.28 0.95 -0.75 4.49 4.96 1a5wA1 SER 85 HB2 -0.03 0.06 0.13 -0.04 3.95 4.06 1a5wA1 SER 85 HB3 0.01 0.05 -0.04 -0.04 3.93 3.90 1a5wA1 SER 86 H -0.02 0.39 0.11 -0.55 8.46 8.39 1a5wA1 SER 86 HA -0.06 -0.04 0.24 -0.75 4.49 3.87 1a5wA1 SER 86 HB2 -0.06 0.29 0.02 -0.04 3.95 4.16 1a5wA1 SER 86 HB3 -0.10 -0.02 0.21 -0.04 3.93 3.98 1a5wA1 ALA 87 H -0.09 -0.07 -0.34 -0.55 8.40 7.35 1a5wA1 ALA 87 HA -0.18 0.14 0.33 -0.75 4.34 3.87 1a5wA1 ALA 87 HB3 -0.14 0.01 -0.01 -0.04 1.41 1.23 1a5wA1 ILE 88 H -0.17 0.23 0.19 -0.55 8.25 7.95 1a5wA1 ILE 88 HA -0.14 0.29 1.07 -0.75 4.18 4.63 1a5wA1 ILE 88 HB -0.11 0.03 0.10 -0.04 1.89 1.87 1a5wA1 ILE 88 HG12 -0.08 -0.09 -0.07 -0.04 1.49 1.21 1a5wA1 ILE 88 HG13 -0.11 0.07 -0.40 -0.04 1.21 0.73 1a5wA1 ILE 88 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.60 1a5wA1 ILE 88 HD13 -0.10 0.01 -0.06 -0.04 0.88 0.69 1a5wA1 VAL 89 H -0.15 0.54 0.31 -0.55 8.24 8.40 1a5wA1 VAL 89 HA -0.06 0.20 0.80 -0.75 4.13 4.32 1a5wA1 VAL 89 HB -0.23 -0.07 0.08 -0.04 2.12 1.86 1a5wA1 VAL 89 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1a5wA1 VAL 89 HG23 -0.19 0.02 -0.12 -0.04 0.95 0.61 1a5wA1 VAL 90 H 0.01 0.26 0.11 -0.55 8.24 8.08 1a5wA1 VAL 90 HA 0.07 0.37 1.04 -0.75 4.13 4.86 1a5wA1 VAL 90 HB -0.01 -0.02 -0.13 -0.04 2.12 1.92 1a5wA1 VAL 90 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.90 1a5wA1 VAL 90 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1a5wA1 THR 91 H 0.07 0.50 0.33 -0.55 8.28 8.62 1a5wA1 THR 91 HA 0.02 0.18 0.70 -0.75 4.39 4.53 1a5wA1 THR 91 HB 0.00 -0.00 0.04 -0.04 4.32 4.32 1a5wA1 THR 91 HG23 0.12 0.02 -0.12 -0.04 1.22 1.19 1a5wA1 GLN 92 H -0.19 0.18 0.17 -0.55 8.47 8.09 1a5wA1 GLN 92 HA -0.05 0.21 0.60 -0.75 4.36 4.36 1a5wA1 GLN 92 HB2 -0.09 -0.06 0.09 -0.04 2.15 2.05 1a5wA1 GLN 92 HB3 -0.10 -0.04 -0.12 -0.04 2.02 1.71 1a5wA1 GLN 92 HG2 -0.02 0.33 0.01 -0.04 2.40 2.68 1a5wA1 GLN 92 HG3 -0.03 -0.06 -0.11 -0.04 2.39 2.15 1a5wA1 GLN 92 HE21 -0.03 -0.09 -0.02 -0.04 6.97 6.78 1a5wA1 GLN 92 HE22 -0.03 0.49 0.07 -0.04 7.69 8.18 1a5wA1 HIS 93 H 0.11 0.59 0.21 -0.55 8.41 8.77 1a5wA1 HIS 93 HA 0.09 0.12 0.93 -0.75 4.63 5.01 1a5wA1 HIS 93 HB2 0.25 0.03 -0.07 -0.04 3.26 3.43 1a5wA1 HIS 93 HB3 0.08 -0.09 0.06 -0.04 3.20 3.21 1a5wA1 HIS 93 HD2 0.11 0.05 -0.16 -0.04 6.97 6.92 1a5wA1 HIS 93 HE1 0.10 -0.00 -0.12 -0.04 7.75 7.69 1a5wA1 GLY 94 H 0.13 0.16 0.19 -0.55 8.43 8.36 1a5wA1 GLY 94 HA2 0.13 0.16 0.58 -0.51 4.01 4.37 1a5wA1 GLY 94 HA3 0.09 0.04 0.35 -0.51 4.01 3.98 1a5wA1 ARG 95 H 0.09 0.14 -0.03 -0.55 8.46 8.11 1a5wA1 ARG 95 HA -0.05 0.19 0.76 -0.75 4.34 4.49 1a5wA1 ARG 95 HB2 -0.05 -0.06 -0.10 -0.04 1.90 1.65 1a5wA1 ARG 95 HB3 -0.17 -0.03 -0.13 -0.04 1.80 1.42 1a5wA1 ARG 95 HG2 -0.02 0.03 0.04 -0.04 1.67 1.69 1a5wA1 ARG 95 HG3 0.03 0.10 -0.27 -0.04 1.67 1.48 1a5wA1 ARG 95 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.18 1a5wA1 ARG 95 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.03 1a5wA1 VAL 96 H -0.77 0.23 0.07 -0.55 8.24 7.21 1a5wA1 VAL 96 HA -1.08 0.16 0.77 -0.75 4.13 3.23 1a5wA1 VAL 96 HB -1.10 0.01 0.19 -0.04 2.12 1.18 1a5wA1 VAL 96 HG13 -1.50 -0.01 -0.13 -0.04 0.97 -0.71 1a5wA1 VAL 96 HG23 -2.39 0.03 -0.09 -0.04 0.95 -1.55 1a5wA1 THR 97 H -0.49 0.23 0.09 -0.55 8.28 7.56 1a5wA1 THR 97 HA -0.35 0.27 0.88 -0.75 4.39 4.44 1a5wA1 THR 97 HB -0.21 -0.06 0.13 -0.04 4.32 4.14 1a5wA1 THR 97 HG23 -0.21 0.04 -0.27 -0.04 1.22 0.73 1a5wA1 SER 98 H -0.22 0.21 0.18 -0.55 8.46 8.09 1a5wA1 SER 98 HA -0.24 0.29 0.57 -0.75 4.49 4.36 1a5wA1 SER 98 HB2 -0.12 -0.03 0.18 -0.04 3.95 3.95 1a5wA1 SER 98 HB3 -0.08 0.04 0.04 -0.04 3.93 3.89 1a5wA1 VAL 99 H -0.22 0.05 -0.10 -0.55 8.24 7.43 1a5wA1 VAL 99 HA -0.32 0.14 0.27 -0.75 4.13 3.46 1a5wA1 VAL 99 HB -0.22 -0.05 0.04 -0.04 2.12 1.85 1a5wA1 VAL 99 HG13 -0.51 0.04 -0.13 -0.04 0.97 0.33 1a5wA1 VAL 99 HG23 -0.11 0.02 0.00 -0.04 0.95 0.82 1a5wA1 ALA 100 H -0.31 -0.04 -0.28 -0.55 8.40 7.22 1a5wA1 ALA 100 HA -0.24 0.11 0.54 -0.75 4.34 4.00 1a5wA1 ALA 100 HB3 -0.36 0.00 0.12 -0.04 1.41 1.14 1a5wA1 ALA 101 H -0.35 0.41 -0.18 -0.55 8.40 7.74 1a5wA1 ALA 101 HA -0.55 0.03 0.35 -0.75 4.34 3.42 1a5wA1 ALA 101 HB3 -0.58 0.04 0.03 -0.04 1.41 0.87 1a5wA1 GLN 102 H -0.46 0.46 -0.11 -0.55 8.47 7.82 1a5wA1 GLN 102 HA -1.03 0.06 0.32 -0.75 4.36 2.95 1a5wA1 GLN 102 HB2 -0.46 0.01 0.09 -0.04 2.15 1.75 1a5wA1 GLN 102 HB3 -1.12 0.02 -0.05 -0.04 2.02 0.83 1a5wA1 GLN 102 HG2 -0.90 0.03 -0.03 -0.04 2.40 1.46 1a5wA1 GLN 102 HG3 -0.39 0.09 0.04 -0.04 2.39 2.09 1a5wA1 GLN 102 HE21 0.01 -0.12 -0.32 -0.04 6.97 6.50 1a5wA1 GLN 102 HE22 -0.04 0.01 -0.21 -0.04 7.69 7.42 1a5wA1 HIS 103 H -0.23 0.55 -0.14 -0.55 8.41 8.05 1a5wA1 HIS 103 HA 0.04 0.03 0.47 -0.75 4.63 4.42 1a5wA1 HIS 103 HB2 0.02 0.06 0.19 -0.04 3.26 3.49 1a5wA1 HIS 103 HB3 0.11 -0.02 0.03 -0.04 3.20 3.27 1a5wA1 HIS 103 HD2 0.07 -0.04 -0.02 -0.04 6.97 6.94 1a5wA1 HIS 103 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.74 1a5wA1 HIS 104 H -0.09 0.49 -0.31 -0.55 8.41 7.96 1a5wA1 HIS 104 HA 0.05 0.01 0.25 -0.75 4.63 4.18 1a5wA1 HIS 104 HB2 -0.26 -0.04 0.03 -0.04 3.26 2.95 1a5wA1 HIS 104 HB3 -0.56 0.15 0.16 -0.04 3.20 2.90 1a5wA1 HIS 104 HD2 -0.67 0.01 -0.20 -0.04 6.97 6.06 1a5wA1 HIS 104 HE1 -0.12 0.20 -0.33 -0.04 7.75 7.45 1a5wA1 TRP 105 H -0.17 0.60 -0.08 -0.55 7.97 7.77 1a5wA1 TRP 105 HA -0.09 -0.01 0.30 -0.75 4.62 4.07 1a5wA1 TRP 105 HB2 -0.43 0.06 0.05 -0.04 3.23 2.88 1a5wA1 TRP 105 HB3 0.19 0.02 -0.06 -0.04 3.23 3.33 1a5wA1 TRP 105 HD1 0.21 -0.02 -0.13 -0.04 7.22 7.25 1a5wA1 TRP 105 HE1 0.21 -0.04 -0.14 -0.04 10.20 10.20 1a5wA1 TRP 105 HE3 -0.47 -0.00 -0.18 -0.04 7.59 6.89 1a5wA1 TRP 105 HZ2 -0.14 -0.03 -0.13 -0.04 7.44 7.10 1a5wA1 TRP 105 HZ3 -0.02 -0.01 -0.09 -0.04 7.13 6.98 1a5wA1 TRP 105 HH2 0.04 0.01 -0.08 -0.04 7.19 7.12 1a5wA1 ALA 106 H 0.17 0.51 -0.29 -0.55 8.40 8.25 1a5wA1 ALA 106 HA 0.31 0.03 0.42 -0.75 4.34 4.35 1a5wA1 ALA 106 HB3 0.37 0.03 0.09 -0.04 1.41 1.87 1a5wA1 THR 107 H 0.07 0.46 -0.21 -0.55 8.28 8.05 1a5wA1 THR 107 HA 0.05 0.02 0.40 -0.75 4.39 4.11 1a5wA1 THR 107 HB -0.04 0.19 0.16 -0.04 4.32 4.59 1a5wA1 THR 107 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 1a5wA1 ALA 108 H -0.10 0.51 -0.06 -0.55 8.40 8.20 1a5wA1 ALA 108 HA -0.17 0.00 0.34 -0.75 4.34 3.76 1a5wA1 ALA 108 HB3 -0.42 0.01 0.02 -0.04 1.41 0.98 1a5wA1 ILE 109 H 0.18 0.63 -0.24 -0.55 8.25 8.27 1a5wA1 ILE 109 HA 0.30 0.24 0.26 -0.75 4.18 4.23 1a5wA1 ILE 109 HB -0.15 0.11 0.10 -0.04 1.89 1.91 1a5wA1 ILE 109 HG12 -0.34 0.01 -0.03 -0.04 1.49 1.09 1a5wA1 ILE 109 HG13 0.07 0.01 0.01 -0.04 1.21 1.26 1a5wA1 ILE 109 HG23 -0.26 -0.03 -0.26 -0.04 0.93 0.34 1a5wA1 ILE 109 HD13 -1.26 -0.03 -0.09 -0.04 0.88 -0.54 1a5wA1 ALA 110 H 0.07 0.39 -0.23 -0.55 8.40 8.09 1a5wA1 ALA 110 HA 0.09 0.01 0.42 -0.75 4.34 4.11 1a5wA1 ALA 110 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1a5wA1 VAL 111 H 0.04 0.28 -0.36 -0.55 8.24 7.65 1a5wA1 VAL 111 HA 0.04 0.08 0.57 -0.75 4.13 4.07 1a5wA1 VAL 111 HB -0.05 0.02 0.12 -0.04 2.12 2.18 1a5wA1 VAL 111 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1a5wA1 VAL 111 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 1a5wA1 LEU 112 H 0.09 0.68 0.11 -0.55 8.37 8.71 1a5wA1 LEU 112 HA 0.06 0.15 0.75 -0.75 4.35 4.56 1a5wA1 LEU 112 HB2 0.37 0.14 -0.11 -0.04 1.64 2.00 1a5wA1 LEU 112 HB3 0.19 -0.12 -0.03 -0.04 1.64 1.64 1a5wA1 LEU 112 HG -0.19 0.01 -0.08 -0.04 1.64 1.34 1a5wA1 LEU 112 HD13 -0.82 -0.04 -0.16 -0.04 0.93 -0.14 1a5wA1 LEU 112 HD23 -0.09 0.01 -0.21 -0.04 0.89 0.56 1a5wA1 GLY 113 H 0.16 0.37 0.00 -0.55 8.43 8.42 1a5wA1 GLY 113 HA2 0.09 0.04 0.30 -0.51 4.01 3.92 1a5wA1 GLY 113 HA3 0.10 0.13 0.67 -0.51 4.01 4.40 1a5wA1 ARG 114 H 0.02 0.09 0.12 -0.55 8.46 8.14 1a5wA1 ARG 114 HA -0.27 0.10 0.65 -0.75 4.34 4.06 1a5wA1 ARG 114 HB2 0.05 -0.06 0.11 -0.04 1.90 1.96 1a5wA1 ARG 114 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.84 1a5wA1 ARG 114 HG2 -0.17 0.22 -0.14 -0.04 1.67 1.54 1a5wA1 ARG 114 HG3 0.06 -0.05 -0.00 -0.04 1.67 1.63 1a5wA1 ARG 114 HD2 -0.00 -0.11 -0.02 -0.04 3.22 3.04 1a5wA1 ARG 114 HD3 0.00 0.15 -0.04 -0.04 3.22 3.29 1a5wA1 PRO 115 HA -0.36 0.04 0.45 -0.51 4.44 4.06 1a5wA1 PRO 115 HB2 -0.91 0.08 -0.05 -0.04 2.28 1.35 1a5wA1 PRO 115 HB3 -2.03 -0.04 -0.11 -0.04 2.02 -0.20 1a5wA1 PRO 115 HG2 -0.91 0.02 -0.26 -0.04 2.03 0.83 1a5wA1 PRO 115 HG3 -2.36 -0.04 -0.12 -0.04 2.03 -0.53 1a5wA1 PRO 115 HD2 -0.73 0.07 0.11 -0.04 3.68 3.09 1a5wA1 PRO 115 HD3 -1.37 0.23 0.15 -0.04 3.65 2.62 1a5wA1 LYS 116 H -0.23 0.45 0.36 -0.55 8.42 8.45 1a5wA1 LYS 116 HA -0.15 0.18 0.70 -0.75 4.32 4.30 1a5wA1 LYS 116 HB2 -0.11 -0.00 0.14 -0.04 1.87 1.86 1a5wA1 LYS 116 HB3 -0.09 -0.04 0.09 -0.04 1.79 1.71 1a5wA1 LYS 116 HG2 -0.10 -0.01 0.14 -0.04 1.46 1.46 1a5wA1 LYS 116 HG3 -0.06 -0.09 0.09 -0.04 1.46 1.35 1a5wA1 LYS 116 HD2 -0.05 -0.04 0.06 -0.04 1.69 1.62 1a5wA1 LYS 116 HD3 -0.08 0.11 0.05 -0.04 1.68 1.72 1a5wA1 LYS 116 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 1a5wA1 LYS 116 HE3 -0.05 0.07 0.00 -0.04 2.99 2.98 1a5wA1 ALA 117 H -0.25 0.34 0.26 -0.55 8.40 8.21 1a5wA1 ALA 117 HA -0.18 0.33 0.67 -0.75 4.34 4.41 1a5wA1 ALA 117 HB3 -0.07 -0.01 -0.10 -0.04 1.41 1.19 1a5wA1 ILE 118 H -0.14 0.65 0.30 -0.55 8.25 8.51 1a5wA1 ILE 118 HA -0.03 0.11 0.87 -0.75 4.18 4.38 1a5wA1 ILE 118 HB -0.49 0.02 0.03 -0.04 1.89 1.41 1a5wA1 ILE 118 HG12 -0.33 -0.02 -0.10 -0.04 1.49 1.00 1a5wA1 ILE 118 HG13 -0.58 -0.00 -0.46 -0.04 1.21 0.13 1a5wA1 ILE 118 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1a5wA1 ILE 118 HD13 -1.26 0.00 -0.13 -0.04 0.88 -0.55 1a5wA1 LYS 119 H 0.08 0.73 0.32 -0.55 8.42 8.99 1a5wA1 LYS 119 HA 0.07 0.25 0.78 -0.75 4.32 4.67 1a5wA1 LYS 119 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.82 1a5wA1 LYS 119 HB3 0.05 -0.10 0.18 -0.04 1.79 1.88 1a5wA1 LYS 119 HG2 0.02 0.06 -0.23 -0.04 1.46 1.26 1a5wA1 LYS 119 HG3 0.01 0.06 -0.28 -0.04 1.46 1.21 1a5wA1 LYS 119 HD2 0.03 -0.12 -0.06 -0.04 1.69 1.50 1a5wA1 LYS 119 HD3 0.02 0.08 -0.10 -0.04 1.68 1.63 1a5wA1 LYS 119 HE2 0.01 0.11 -0.07 -0.04 2.99 3.00 1a5wA1 LYS 119 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.86 1a5wA1 THR 120 H 0.07 0.57 0.31 -0.55 8.28 8.68 1a5wA1 THR 120 HA -0.14 0.21 0.90 -0.75 4.39 4.61 1a5wA1 THR 120 HB -1.12 -0.19 0.22 -0.04 4.32 3.19 1a5wA1 THR 120 HG23 -0.29 0.00 -0.18 -0.04 1.22 0.71 1a5wA1 ASP 121 H -0.01 0.07 0.17 -0.55 8.40 8.09 1a5wA1 ASP 121 HA 0.05 0.23 0.94 -0.75 4.63 5.10 1a5wA1 ASP 121 HB2 0.09 -0.08 0.19 -0.04 2.71 2.87 1a5wA1 ASP 121 HB3 0.08 0.04 0.10 -0.04 2.70 2.87 1a5wA1 ASN 122 H 0.09 0.15 0.13 -0.55 8.53 8.35 1a5wA1 ASN 122 HA 0.11 0.21 0.12 -0.75 4.76 4.45 1a5wA1 ASN 122 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 1a5wA1 ASN 122 HB3 0.05 -0.03 0.12 -0.04 2.79 2.90 1a5wA1 ASN 122 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 1a5wA1 ASN 122 HD22 0.04 -0.07 0.10 -0.04 7.74 7.76 1a5wA1 GLY 123 H 0.34 0.18 -0.73 -0.55 8.43 7.68 1a5wA1 GLY 123 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 1a5wA1 GLY 123 HA3 0.09 -0.01 0.24 -0.51 4.01 3.83 1a5wA1 SER 124 H -0.08 0.17 0.20 -0.55 8.46 8.20 1a5wA1 SER 124 HA -0.01 0.18 0.33 -0.75 4.49 4.23 1a5wA1 SER 124 HB2 -0.07 0.02 0.03 -0.04 3.95 3.88 1a5wA1 SER 124 HB3 -0.07 0.10 0.14 -0.04 3.93 4.06 1a5wA1 CYS 125 H -0.32 0.13 -0.15 -0.55 8.50 7.61 1a5wA1 CYS 125 HA -0.24 -0.03 0.47 -0.75 4.58 4.03 1a5wA1 CYS 125 HB2 -0.51 0.10 -0.36 -0.04 2.97 2.16 1a5wA1 CYS 125 HB3 -0.52 0.03 -0.25 -0.04 2.97 2.19 1a5wA1 PHE 126 H -0.07 0.24 -0.62 -0.55 8.34 7.34 1a5wA1 PHE 126 HA 0.17 0.13 0.60 -0.75 4.62 4.77 1a5wA1 PHE 126 HB2 0.17 0.18 0.03 -0.04 3.15 3.48 1a5wA1 PHE 126 HB3 0.39 0.08 0.01 -0.04 3.06 3.50 1a5wA1 PHE 126 HD2 0.12 -0.01 -0.07 -0.04 7.28 7.28 1a5wA1 PHE 126 HE2 -0.15 -0.02 -0.07 -0.04 7.38 7.10 1a5wA1 PHE 126 HZ 0.04 -0.03 -0.25 -0.04 7.32 7.04 1a5wA1 THR 127 H 0.13 0.11 -0.12 -0.55 8.28 7.85 1a5wA1 THR 127 HA 0.23 0.30 0.92 -0.75 4.39 5.08 1a5wA1 THR 127 HB 0.09 -0.02 0.08 -0.04 4.32 4.43 1a5wA1 THR 127 HG23 0.17 0.04 -0.25 -0.04 1.22 1.14 1a5wA1 SER 128 H 0.08 0.12 -0.21 -0.55 8.46 7.90 1a5wA1 SER 128 HA 0.04 0.12 0.43 -0.75 4.49 4.32 1a5wA1 SER 128 HB2 0.00 -0.07 0.17 -0.04 3.95 4.02 1a5wA1 SER 128 HB3 -0.02 0.27 0.18 -0.04 3.93 4.33 1a5wA1 LYS 129 H 0.04 0.15 0.18 -0.55 8.42 8.24 1a5wA1 LYS 129 HA 0.07 0.19 0.40 -0.75 4.32 4.24 1a5wA1 LYS 129 HB2 0.04 0.06 0.15 -0.04 1.87 2.08 1a5wA1 LYS 129 HB3 0.04 -0.05 0.16 -0.04 1.79 1.89 1a5wA1 LYS 129 HG2 0.06 -0.01 -0.05 -0.04 1.46 1.41 1a5wA1 LYS 129 HG3 0.05 0.06 0.06 -0.04 1.46 1.59 1a5wA1 LYS 129 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 1a5wA1 LYS 129 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 1a5wA1 LYS 129 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1a5wA1 LYS 129 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 1a5wA1 SER 130 H 0.05 0.02 -0.09 -0.55 8.46 7.90 1a5wA1 SER 130 HA 0.10 0.12 0.22 -0.75 4.49 4.18 1a5wA1 SER 130 HB2 0.03 0.02 0.10 -0.04 3.95 4.06 1a5wA1 SER 130 HB3 0.03 -0.09 0.07 -0.04 3.93 3.90 1a5wA1 THR 131 H 0.10 0.02 -0.35 -0.55 8.28 7.49 1a5wA1 THR 131 HA 0.23 0.03 0.30 -0.75 4.39 4.20 1a5wA1 THR 131 HB 0.17 0.00 -0.14 -0.04 4.32 4.32 1a5wA1 THR 131 HG23 0.41 0.01 -0.06 -0.04 1.22 1.54 1a5wA1 ARG 132 H 0.16 0.44 -0.36 -0.55 8.46 8.15 1a5wA1 ARG 132 HA 0.19 0.07 0.32 -0.75 4.34 4.17 1a5wA1 ARG 132 HB2 0.12 0.03 0.16 -0.04 1.90 2.17 1a5wA1 ARG 132 HB3 0.11 -0.04 0.01 -0.04 1.80 1.84 1a5wA1 ARG 132 HG2 0.17 -0.02 -0.02 -0.04 1.67 1.77 1a5wA1 ARG 132 HG3 0.16 0.20 -0.17 -0.04 1.67 1.82 1a5wA1 ARG 132 HD2 0.09 -0.00 -0.05 -0.04 3.22 3.22 1a5wA1 ARG 132 HD3 0.08 -0.06 -0.19 -0.04 3.22 3.01 1a5wA1 GLU 133 H 0.16 0.53 -0.21 -0.55 8.60 8.53 1a5wA1 GLU 133 HA 0.11 0.04 0.42 -0.75 4.29 4.10 1a5wA1 GLU 133 HB2 0.09 -0.02 0.06 -0.04 2.09 2.19 1a5wA1 GLU 133 HB3 0.15 0.09 0.13 -0.04 1.99 2.32 1a5wA1 GLU 133 HG2 0.08 -0.05 -0.04 -0.04 2.34 2.29 1a5wA1 GLU 133 HG3 0.11 0.01 -0.24 -0.04 2.34 2.18 1a5wA1 TRP 134 H 0.40 0.49 -0.05 -0.55 7.97 8.26 1a5wA1 TRP 134 HA 0.18 0.02 0.45 -0.75 4.62 4.51 1a5wA1 TRP 134 HB2 0.17 -0.00 0.09 -0.04 3.23 3.45 1a5wA1 TRP 134 HB3 0.22 0.08 0.11 -0.04 3.23 3.60 1a5wA1 TRP 134 HD1 0.20 -0.04 -0.03 -0.04 7.22 7.31 1a5wA1 TRP 134 HE1 0.32 -0.00 -0.07 -0.04 10.20 10.41 1a5wA1 TRP 134 HE3 0.18 0.07 -0.34 -0.04 7.59 7.46 1a5wA1 TRP 134 HZ2 0.23 -0.01 -0.06 -0.04 7.44 7.57 1a5wA1 TRP 134 HZ3 -0.20 0.03 -0.15 -0.04 7.13 6.77 1a5wA1 TRP 134 HH2 -0.26 0.03 -0.33 -0.04 7.19 6.59 1a5wA1 LEU 135 H 0.43 0.51 -0.14 -0.55 8.37 8.63 1a5wA1 LEU 135 HA 0.21 0.01 0.38 -0.75 4.35 4.19 1a5wA1 LEU 135 HB2 0.13 0.10 0.11 -0.04 1.64 1.93 1a5wA1 LEU 135 HB3 0.00 0.22 0.01 -0.04 1.64 1.84 1a5wA1 LEU 135 HG 0.30 -0.01 0.02 -0.04 1.64 1.91 1a5wA1 LEU 135 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.53 1a5wA1 LEU 135 HD23 -0.38 -0.01 -0.10 -0.04 0.89 0.36 1a5wA1 ALA 136 H 0.12 0.40 -0.17 -0.55 8.40 8.20 1a5wA1 ALA 136 HA 0.02 0.03 0.45 -0.75 4.34 4.09 1a5wA1 ALA 136 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1a5wA1 ARG 137 H -0.00 0.56 -0.13 -0.55 8.46 8.33 1a5wA1 ARG 137 HA -0.14 -0.01 0.36 -0.75 4.34 3.79 1a5wA1 ARG 137 HB2 -0.10 -0.03 0.12 -0.04 1.90 1.85 1a5wA1 ARG 137 HB3 -0.23 0.19 0.20 -0.04 1.80 1.91 1a5wA1 ARG 137 HG2 -0.57 0.03 -0.18 -0.04 1.67 0.92 1a5wA1 ARG 137 HG3 -0.27 -0.04 0.04 -0.04 1.67 1.37 1a5wA1 ARG 137 HD2 -0.27 -0.03 -0.03 -0.04 3.22 2.85 1a5wA1 ARG 137 HD3 -0.14 -0.05 -0.01 -0.04 3.22 2.98 1a5wA1 TRP 138 H -0.02 0.32 -0.30 -0.55 7.97 7.43 1a5wA1 TRP 138 HA -0.25 0.07 0.63 -0.75 4.62 4.32 1a5wA1 TRP 138 HB2 -0.43 0.06 0.10 -0.04 3.23 2.91 1a5wA1 TRP 138 HB3 -0.29 -0.01 -0.02 -0.04 3.23 2.87 1a5wA1 TRP 138 HD1 -1.84 0.14 -0.03 -0.04 7.22 5.45 1a5wA1 TRP 138 HE1 -0.75 -0.07 -0.06 -0.04 10.20 9.27 1a5wA1 TRP 138 HE3 -0.17 0.06 0.05 -0.04 7.59 7.47 1a5wA1 TRP 138 HZ2 -0.02 -0.04 -0.03 -0.04 7.44 7.31 1a5wA1 TRP 138 HZ3 -0.06 -0.01 -0.01 -0.04 7.13 7.00 1a5wA1 TRP 138 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 1a5wA1 GLY 139 H -0.00 0.27 -0.32 -0.55 8.43 7.83 1a5wA1 GLY 139 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.75 1a5wA1 GLY 139 HA3 -0.02 0.03 0.52 -0.51 4.01 4.03 1a5wA1 ILE 140 H -0.01 0.56 0.01 -0.55 8.25 8.26 1a5wA1 ILE 140 HA -0.13 0.30 0.87 -0.75 4.18 4.47 1a5wA1 ILE 140 HB -0.17 -0.12 -0.00 -0.04 1.89 1.56 1a5wA1 ILE 140 HG12 -0.24 0.27 -0.21 -0.04 1.49 1.27 1a5wA1 ILE 140 HG13 -0.05 -0.02 -0.43 -0.04 1.21 0.68 1a5wA1 ILE 140 HG23 -0.38 0.03 -0.37 -0.04 0.93 0.17 1a5wA1 ILE 140 HD13 -0.44 -0.05 -0.11 -0.04 0.88 0.25 1a5wA1 ALA 141 H -0.11 0.63 0.30 -0.55 8.40 8.68 1a5wA1 ALA 141 HA -0.01 0.02 0.46 -0.75 4.34 4.06 1a5wA1 ALA 141 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 1a5wA1 HIS 142 H 0.07 0.18 0.21 -0.55 8.41 8.33 1a5wA1 HIS 142 HA -0.10 0.23 1.12 -0.75 4.63 5.13 1a5wA1 HIS 142 HB2 -0.03 0.04 -0.04 -0.04 3.26 3.19 1a5wA1 HIS 142 HB3 0.01 -0.05 0.14 -0.04 3.20 3.25 1a5wA1 HIS 142 HD2 -0.05 0.28 0.23 -0.04 6.97 7.39 1a5wA1 HIS 142 HE1 0.22 0.08 -0.08 -0.04 7.75 7.94 1a5wA1 THR 143 H 0.17 0.72 0.41 -0.55 8.28 9.03 1a5wA1 THR 143 HA -0.09 0.18 0.96 -0.75 4.39 4.69 1a5wA1 THR 143 HB -0.02 -0.01 -0.23 -0.04 4.32 4.02 1a5wA1 THR 143 HG23 0.00 0.01 -0.25 -0.04 1.22 0.95 1a5wA1 THR 144 H -0.04 0.20 0.21 -0.55 8.28 8.10 1a5wA1 THR 144 HA -0.03 0.27 0.95 -0.75 4.39 4.83 1a5wA1 THR 144 HB -0.09 -0.05 -0.15 -0.04 4.32 4.00 1a5wA1 THR 144 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1a5wA1 GLY 145 H -0.00 0.04 0.20 -0.55 8.43 8.12 1a5wA1 GLY 145 HA2 0.01 0.06 0.67 -0.51 4.01 4.23 1a5wA1 GLY 145 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 1a5wA1 ILE 146 H 0.00 0.07 0.17 -0.55 8.25 7.94 1a5wA1 ILE 146 HA -0.00 0.14 0.54 -0.75 4.18 4.10 1a5wA1 ILE 146 HB 0.00 0.02 0.21 -0.04 1.89 2.09 1a5wA1 ILE 146 HG12 0.00 -0.08 0.13 -0.04 1.49 1.51 1a5wA1 ILE 146 HG13 0.00 0.11 -0.01 -0.04 1.21 1.28 1a5wA1 ILE 146 HG23 -0.00 -0.00 0.03 -0.04 0.93 0.91 1a5wA1 ILE 146 HD13 0.00 -0.02 0.04 -0.04 0.88 0.86 1a5wA1 PRO 147 HA 0.00 0.21 0.78 -0.51 4.44 4.93 1a5wA1 PRO 147 HB2 0.00 -0.13 0.22 -0.04 2.28 2.33 1a5wA1 PRO 147 HB3 0.00 0.07 0.14 -0.04 2.02 2.18 1a5wA1 PRO 147 HG2 0.00 0.04 0.03 -0.04 2.03 2.05 1a5wA1 PRO 147 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1a5wA1 PRO 147 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 1a5wA1 PRO 147 HD3 -0.00 0.17 0.03 -0.04 3.65 3.81 1a5wA1 GLY 148 H 0.00 0.11 0.16 -0.55 8.43 8.15 1a5wA1 GLY 148 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1a5wA1 GLY 148 HA3 0.00 0.16 0.44 -0.51 4.01 4.10 1a5wA1 ASN 149 H 0.00 0.05 0.06 -0.55 8.53 8.09 1a5wA1 ASN 149 HA 0.01 0.02 0.25 -0.75 4.76 4.28 1a5wA1 ASN 149 HB2 0.00 0.15 -0.24 -0.04 2.88 2.76 1a5wA1 ASN 149 HB3 0.01 -0.01 0.18 -0.04 2.79 2.92 1a5wA1 ASN 149 HD21 0.00 -0.01 0.00 -0.04 7.03 6.99 1a5wA1 ASN 149 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1a5wA1 SER 150 H 0.01 -0.00 -0.94 -0.55 8.46 6.97 1a5wA1 SER 150 HA 0.01 0.01 0.39 -0.75 4.49 4.14 1a5wA1 SER 150 HB2 0.01 0.09 -0.18 -0.04 3.95 3.83 1a5wA1 SER 150 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 1a5wA1 GLN 151 H 0.01 0.02 0.06 -0.55 8.47 8.02 1a5wA1 GLN 151 HA 0.02 0.20 0.70 -0.75 4.36 4.53 1a5wA1 GLN 151 HB2 0.02 -0.06 0.03 -0.04 2.15 2.09 1a5wA1 GLN 151 HB3 0.02 -0.21 0.17 -0.04 2.02 1.96 1a5wA1 GLN 151 HG2 0.02 0.05 -0.00 -0.04 2.40 2.42 1a5wA1 GLN 151 HG3 0.01 0.09 -0.03 -0.04 2.39 2.42 1a5wA1 GLN 151 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 1a5wA1 GLN 151 HE22 0.01 0.07 -0.01 -0.04 7.69 7.73 1a5wA1 GLY 152 H 0.02 0.09 0.09 -0.55 8.43 8.09 1a5wA1 GLY 152 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 1a5wA1 GLY 152 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 1a5wA1 GLN 153 H 0.02 0.06 -0.10 -0.55 8.47 7.91 1a5wA1 GLN 153 HA 0.02 0.11 0.34 -0.75 4.36 4.07 1a5wA1 GLN 153 HB2 0.02 -0.06 0.03 -0.04 2.15 2.10 1a5wA1 GLN 153 HB3 0.02 0.32 0.08 -0.04 2.02 2.40 1a5wA1 GLN 153 HG2 0.03 -0.12 0.00 -0.04 2.40 2.26 1a5wA1 GLN 153 HG3 0.03 0.08 -0.08 -0.04 2.39 2.37 1a5wA1 GLN 153 HE21 0.04 -0.06 -0.13 -0.04 6.97 6.78 1a5wA1 GLN 153 HE22 0.04 -0.00 -0.10 -0.04 7.69 7.58 1a5wA1 ALA 154 H 0.01 0.26 0.05 -0.55 8.40 8.18 1a5wA1 ALA 154 HA 0.01 0.03 0.12 -0.75 4.34 3.75 1a5wA1 ALA 154 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 1a5wA1 MET 155 H 0.01 0.13 -0.16 -0.55 8.47 7.89 1a5wA1 MET 155 HA -0.01 0.10 0.34 -0.75 4.52 4.20 1a5wA1 MET 155 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 1a5wA1 MET 155 HB3 -0.01 0.08 -0.05 -0.04 2.03 2.01 1a5wA1 MET 155 HG2 -0.01 0.06 0.03 -0.04 2.63 2.67 1a5wA1 MET 155 HG3 -0.00 -0.04 0.02 -0.04 2.56 2.50 1a5wA1 MET 155 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.01 1a5wA1 VAL 156 H 0.01 0.20 -0.17 -0.55 8.24 7.73 1a5wA1 VAL 156 HA -0.01 0.11 0.30 -0.75 4.13 3.78 1a5wA1 VAL 156 HB 0.02 -0.01 -0.03 -0.04 2.12 2.05 1a5wA1 VAL 156 HG13 0.03 0.07 -0.14 -0.04 0.97 0.88 1a5wA1 VAL 156 HG23 -0.00 -0.02 -0.19 -0.04 0.95 0.70 1a5wA1 GLU 157 H 0.01 0.26 -0.36 -0.55 8.60 7.96 1a5wA1 GLU 157 HA 0.02 0.04 0.35 -0.75 4.29 3.95 1a5wA1 GLU 157 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1a5wA1 GLU 157 HB3 0.02 0.03 -0.08 -0.04 1.99 1.91 1a5wA1 GLU 157 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1a5wA1 GLU 157 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 1a5wA1 ARG 158 H 0.00 0.61 -0.01 -0.55 8.46 8.52 1a5wA1 ARG 158 HA -0.00 0.03 0.57 -0.75 4.34 4.18 1a5wA1 ARG 158 HB2 -0.00 0.00 0.09 -0.04 1.90 1.94 1a5wA1 ARG 158 HB3 -0.01 0.14 0.12 -0.04 1.80 2.00 1a5wA1 ARG 158 HG2 -0.02 0.00 -0.21 -0.04 1.67 1.40 1a5wA1 ARG 158 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 1a5wA1 ARG 158 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1a5wA1 ARG 158 HD3 -0.02 0.06 -0.04 -0.04 3.22 3.18 1a5wA1 ALA 159 H -0.01 0.50 -0.18 -0.55 8.40 8.16 1a5wA1 ALA 159 HA -0.03 0.04 0.41 -0.75 4.34 4.01 1a5wA1 ALA 159 HB3 -0.03 0.05 0.02 -0.04 1.41 1.40 1a5wA1 ASN 160 H -0.00 0.48 -0.22 -0.55 8.53 8.24 1a5wA1 ASN 160 HA -0.00 0.01 0.32 -0.75 4.76 4.33 1a5wA1 ASN 160 HB2 0.01 0.17 0.08 -0.04 2.88 3.11 1a5wA1 ASN 160 HB3 0.02 -0.06 -0.10 -0.04 2.79 2.61 1a5wA1 ASN 160 HD21 0.06 -0.07 -0.12 -0.04 7.03 6.86 1a5wA1 ASN 160 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 1a5wA1 ARG 161 H 0.00 0.38 -0.26 -0.55 8.46 8.03 1a5wA1 ARG 161 HA -0.00 0.01 0.50 -0.75 4.34 4.09 1a5wA1 ARG 161 HB2 0.00 -0.02 0.13 -0.04 1.90 1.98 1a5wA1 ARG 161 HB3 -0.00 0.17 0.21 -0.04 1.80 2.14 1a5wA1 ARG 161 HG2 -0.00 -0.00 -0.31 -0.04 1.67 1.31 1a5wA1 ARG 161 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.60 1a5wA1 ARG 161 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1a5wA1 ARG 161 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1a5wA1 LEU 162 H -0.01 0.66 0.04 -0.55 8.37 8.52 1a5wA1 LEU 162 HA -0.00 0.00 0.41 -0.75 4.35 4.00 1a5wA1 LEU 162 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 1a5wA1 LEU 162 HB3 -0.02 0.01 -0.00 -0.04 1.64 1.59 1a5wA1 LEU 162 HG -0.01 0.06 0.05 -0.04 1.64 1.70 1a5wA1 LEU 162 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 1a5wA1 LEU 162 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1a5wA1 LEU 163 H -0.01 0.57 -0.35 -0.55 8.37 8.03 1a5wA1 LEU 163 HA -0.00 0.04 0.37 -0.75 4.35 4.00 1a5wA1 LEU 163 HB2 -0.02 0.08 0.05 -0.04 1.64 1.71 1a5wA1 LEU 163 HB3 -0.01 0.10 0.11 -0.04 1.64 1.81 1a5wA1 LEU 163 HG -0.00 -0.05 -0.24 -0.04 1.64 1.30 1a5wA1 LEU 163 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.80 1a5wA1 LEU 163 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.70 1a5wA1 LYS 164 H -0.01 0.56 -0.10 -0.55 8.42 8.33 1a5wA1 LYS 164 HA -0.01 -0.01 0.44 -0.75 4.32 3.99 1a5wA1 LYS 164 HB2 -0.01 0.13 0.23 -0.04 1.87 2.18 1a5wA1 LYS 164 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 1a5wA1 LYS 164 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1a5wA1 LYS 164 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.33 1a5wA1 LYS 164 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 1a5wA1 LYS 164 HD3 -0.01 0.10 -0.04 -0.04 1.68 1.69 1a5wA1 LYS 164 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.92 1a5wA1 LYS 164 HE3 -0.05 0.18 -0.04 -0.04 2.99 3.05 1a5wA1 ASP 165 H -0.00 0.59 -0.18 -0.55 8.40 8.27 1a5wA1 ASP 165 HA 0.00 -0.00 0.34 -0.75 4.63 4.22 1a5wA1 ASP 165 HB2 0.00 0.13 0.16 -0.04 2.71 2.97 1a5wA1 ASP 165 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65 1a5wA1 LYS 166 H 0.01 0.56 -0.15 -0.55 8.42 8.28 1a5wA1 LYS 166 HA 0.02 0.00 0.42 -0.75 4.32 4.00 1a5wA1 LYS 166 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 1a5wA1 LYS 166 HB3 0.02 0.11 0.15 -0.04 1.79 2.03 1a5wA1 LYS 166 HG2 0.03 0.08 0.06 -0.04 1.46 1.59 1a5wA1 LYS 166 HG3 0.04 -0.06 -0.16 -0.04 1.46 1.24 1a5wA1 LYS 166 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 1a5wA1 LYS 166 HD3 0.03 -0.09 0.12 -0.04 1.68 1.69 1a5wA1 LYS 166 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 1a5wA1 LYS 166 HE3 0.03 0.04 -0.05 -0.04 2.99 2.98 1a5wA1 ILE 167 H 0.01 0.54 -0.11 -0.55 8.25 8.15 1a5wA1 ILE 167 HA 0.03 0.02 0.47 -0.75 4.18 3.94 1a5wA1 ILE 167 HB 0.01 0.12 0.13 -0.04 1.89 2.10 1a5wA1 ILE 167 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.37 1a5wA1 ILE 167 HG13 0.02 0.05 0.03 -0.04 1.21 1.26 1a5wA1 ILE 167 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.64 1a5wA1 ILE 167 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 1a5wA1 ARG 168 H 0.01 0.51 -0.19 -0.55 8.46 8.24 1a5wA1 ARG 168 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1a5wA1 ARG 168 HB2 0.00 -0.00 0.12 -0.04 1.90 1.98 1a5wA1 ARG 168 HB3 0.01 0.16 0.22 -0.04 1.80 2.15 1a5wA1 ARG 168 HG2 0.01 -0.00 -0.22 -0.04 1.67 1.41 1a5wA1 ARG 168 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1a5wA1 ARG 168 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1a5wA1 ARG 168 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1a5wA1 VAL 169 H 0.02 0.67 -0.02 -0.55 8.24 8.36 1a5wA1 VAL 169 HA 0.01 -0.02 0.36 -0.75 4.13 3.73 1a5wA1 VAL 169 HB 0.02 0.10 0.20 -0.04 2.12 2.39 1a5wA1 VAL 169 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1a5wA1 VAL 169 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 1a5wA1 LEU 170 H 0.03 0.64 -0.12 -0.55 8.37 8.38 1a5wA1 LEU 170 HA 0.02 0.00 0.39 -0.75 4.35 4.01 1a5wA1 LEU 170 HB2 0.05 0.07 0.16 -0.04 1.64 1.87 1a5wA1 LEU 170 HB3 0.05 -0.07 0.02 -0.04 1.64 1.60 1a5wA1 LEU 170 HG 0.04 0.21 0.10 -0.04 1.64 1.95 1a5wA1 LEU 170 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 1a5wA1 LEU 170 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1a5wA1 ALA 171 H 0.06 0.68 -0.13 -0.55 8.40 8.46 1a5wA1 ALA 171 HA 0.20 -0.05 0.38 -0.75 4.34 4.11 1a5wA1 ALA 171 HB3 0.14 0.01 0.07 -0.04 1.41 1.58 1a5wA1 GLU 172 H 0.03 0.59 -0.04 -0.55 8.60 8.63 1a5wA1 GLU 172 HA -0.01 0.04 0.33 -0.75 4.29 3.91 1a5wA1 GLU 172 HB2 0.00 0.10 0.13 -0.04 2.09 2.28 1a5wA1 GLU 172 HB3 -0.01 -0.09 0.01 -0.04 1.99 1.86 1a5wA1 GLU 172 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 1a5wA1 GLU 172 HG3 0.03 0.17 0.12 -0.04 2.34 2.62 1a5wA1 GLY 173 H -0.01 0.49 -0.24 -0.55 8.43 8.12 1a5wA1 GLY 173 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.76 1a5wA1 GLY 173 HA3 -0.03 0.05 0.32 -0.51 4.01 3.85 1a5wA1 ASP 174 H -0.11 0.34 -0.45 -0.55 8.40 7.63 1a5wA1 ASP 174 HA -0.19 0.07 0.57 -0.75 4.63 4.32 1a5wA1 ASP 174 HB2 -0.21 0.13 0.15 -0.04 2.71 2.73 1a5wA1 ASP 174 HB3 -0.60 -0.10 0.11 -0.04 2.70 2.07 1a5wA1 GLY 175 H -0.20 0.49 -0.50 -0.55 8.43 7.67 1a5wA1 GLY 175 HA2 -0.14 0.01 0.25 -0.51 4.01 3.62 1a5wA1 GLY 175 HA3 -0.27 0.08 0.59 -0.51 4.01 3.89 1a5wA1 PHE 176 H -0.28 0.68 -0.06 -0.55 8.34 8.12 1a5wA1 PHE 176 HA -0.01 0.02 0.72 -0.75 4.62 4.60 1a5wA1 PHE 176 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.11 1a5wA1 PHE 176 HB3 -0.01 0.09 -0.13 -0.04 3.06 2.97 1a5wA1 PHE 176 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.18 1a5wA1 PHE 176 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.27 1a5wA1 PHE 176 HZ -0.00 -0.06 -0.00 -0.04 7.32 7.21 1a5wA1 MET 177 H 0.11 0.16 0.10 -0.55 8.47 8.28 1a5wA1 MET 177 HA 0.04 0.16 0.63 -0.75 4.52 4.60 1a5wA1 MET 177 HB2 0.03 -0.04 0.03 -0.04 2.15 2.13 1a5wA1 MET 177 HB3 0.02 -0.02 0.06 -0.04 2.03 2.05 1a5wA1 MET 177 HG2 0.02 0.11 -0.09 -0.04 2.63 2.62 1a5wA1 MET 177 HG3 0.01 -0.03 -0.01 -0.04 2.56 2.49 1a5wA1 MET 177 HE3 -0.03 -0.00 -0.15 -0.04 2.10 1.88 1a5wA1 LYS 178 H 0.07 0.02 -0.15 -0.55 8.42 7.80 1a5wA1 LYS 178 HA 0.01 0.18 0.71 -0.75 4.32 4.47 1a5wA1 LYS 178 HB2 0.01 0.02 0.16 -0.04 1.87 2.01 1a5wA1 LYS 178 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.85 1a5wA1 LYS 178 HG2 0.02 -0.09 -0.25 -0.04 1.46 1.11 1a5wA1 LYS 178 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 1a5wA1 LYS 178 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1a5wA1 LYS 178 HD3 0.01 0.15 -0.15 -0.04 1.68 1.64 1a5wA1 LYS 178 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 1a5wA1 LYS 178 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.90 1a5wA1 ARG 179 H -0.02 0.04 0.07 -0.55 8.46 8.00 1a5wA1 ARG 179 HA -0.05 0.04 0.44 -0.75 4.34 4.02 1a5wA1 ARG 179 HB2 -0.04 -0.08 0.10 -0.04 1.90 1.83 1a5wA1 ARG 179 HB3 -0.06 -0.06 -0.02 -0.04 1.80 1.61 1a5wA1 ARG 179 HG2 -0.08 0.26 -0.08 -0.04 1.67 1.73 1a5wA1 ARG 179 HG3 -0.06 0.01 0.03 -0.04 1.67 1.61 1a5wA1 ARG 179 HD2 -0.05 0.19 -0.13 -0.04 3.22 3.18 1a5wA1 ARG 179 HD3 -0.05 -0.10 -0.05 -0.04 3.22 2.98 1a5wA1 ILE 180 H -0.10 0.62 0.30 -0.55 8.25 8.52 1a5wA1 ILE 180 HA -0.52 0.10 0.66 -0.75 4.18 3.66 1a5wA1 ILE 180 HB -0.12 0.06 0.14 -0.04 1.89 1.93 1a5wA1 ILE 180 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.47 1a5wA1 ILE 180 HG13 -0.02 0.06 -0.04 -0.04 1.21 1.17 1a5wA1 ILE 180 HG23 -0.23 0.02 -0.20 -0.04 0.93 0.49 1a5wA1 ILE 180 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.74 1a5wA1 PRO 181 HA -0.17 0.02 0.39 -0.51 4.44 4.17 1a5wA1 PRO 181 HB2 -0.22 -0.11 0.01 -0.04 2.28 1.92 1a5wA1 PRO 181 HB3 -0.14 0.02 0.09 -0.04 2.02 1.95 1a5wA1 PRO 181 HG2 -0.47 0.07 0.06 -0.04 2.03 1.65 1a5wA1 PRO 181 HG3 -0.29 0.07 0.08 -0.04 2.03 1.85 1a5wA1 PRO 181 HD2 -1.65 0.07 0.15 -0.04 3.68 2.20 1a5wA1 PRO 181 HD3 -1.26 0.27 0.24 -0.04 3.65 2.86 1a5wA1 THR 182 H -0.09 0.13 0.19 -0.55 8.28 7.96 1a5wA1 THR 182 HA -0.07 0.18 0.33 -0.75 4.39 4.08 1a5wA1 THR 182 HB -0.04 -0.05 0.16 -0.04 4.32 4.35 1a5wA1 THR 182 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16 1a5wA1 SER 183 H -0.06 0.09 -0.17 -0.55 8.46 7.78 1a5wA1 SER 183 HA -0.02 0.09 0.31 -0.75 4.49 4.11 1a5wA1 SER 183 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1a5wA1 SER 183 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.94 1a5wA1 LYS 184 H -0.08 0.47 -0.43 -0.55 8.42 7.82 1a5wA1 LYS 184 HA 0.00 0.14 0.76 -0.75 4.32 4.47 1a5wA1 LYS 184 HB2 -0.18 0.19 -0.01 -0.04 1.87 1.83 1a5wA1 LYS 184 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.73 1a5wA1 LYS 184 HG2 0.23 0.07 -0.01 -0.04 1.46 1.71 1a5wA1 LYS 184 HG3 0.08 0.01 -0.03 -0.04 1.46 1.47 1a5wA1 LYS 184 HD2 -0.03 -0.22 -0.22 -0.04 1.69 1.18 1a5wA1 LYS 184 HD3 -0.12 0.02 -0.03 -0.04 1.68 1.51 1a5wA1 LYS 184 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.96 1a5wA1 LYS 184 HE3 0.16 0.07 -0.03 -0.04 2.99 3.15 1a5wA1 GLN 185 H -0.06 0.37 -0.14 -0.55 8.47 8.10 1a5wA1 GLN 185 HA -0.03 0.06 0.32 -0.75 4.36 3.95 1a5wA1 GLN 185 HB2 -0.04 0.07 0.13 -0.04 2.15 2.27 1a5wA1 GLN 185 HB3 -0.04 -0.03 -0.04 -0.04 2.02 1.88 1a5wA1 GLN 185 HG2 -0.07 -0.03 -0.01 -0.04 2.40 2.25 1a5wA1 GLN 185 HG3 -0.10 0.18 -0.18 -0.04 2.39 2.25 1a5wA1 GLN 185 HE21 -0.06 0.31 -0.32 -0.04 6.97 6.86 1a5wA1 GLN 185 HE22 -0.10 0.42 -0.04 -0.04 7.69 7.93 1a5wA1 GLY 186 H -0.02 0.21 -0.15 -0.55 8.43 7.93 1a5wA1 GLY 186 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1a5wA1 GLY 186 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 1a5wA1 GLU 187 H 0.01 0.21 -0.21 -0.55 8.60 8.05 1a5wA1 GLU 187 HA 0.01 0.07 0.45 -0.75 4.29 4.07 1a5wA1 GLU 187 HB2 0.02 0.10 0.12 -0.04 2.09 2.28 1a5wA1 GLU 187 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1a5wA1 GLU 187 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 1a5wA1 GLU 187 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1a5wA1 LEU 188 H 0.02 0.45 -0.16 -0.55 8.37 8.14 1a5wA1 LEU 188 HA 0.05 0.05 0.46 -0.75 4.35 4.15 1a5wA1 LEU 188 HB2 0.06 0.10 0.08 -0.04 1.64 1.84 1a5wA1 LEU 188 HB3 0.03 0.05 0.05 -0.04 1.64 1.74 1a5wA1 LEU 188 HG 0.07 -0.03 0.02 -0.04 1.64 1.66 1a5wA1 LEU 188 HD13 0.15 0.00 -0.13 -0.04 0.93 0.91 1a5wA1 LEU 188 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 1a5wA1 LEU 189 H 0.02 0.64 -0.10 -0.55 8.37 8.39 1a5wA1 LEU 189 HA 0.03 0.01 0.44 -0.75 4.35 4.07 1a5wA1 LEU 189 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 1a5wA1 LEU 189 HB3 0.01 0.07 0.12 -0.04 1.64 1.79 1a5wA1 LEU 189 HG 0.02 0.02 -0.21 -0.04 1.64 1.42 1a5wA1 LEU 189 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1a5wA1 LEU 189 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.65 1a5wA1 ALA 190 H 0.03 0.52 -0.13 -0.55 8.40 8.28 1a5wA1 ALA 190 HA 0.06 0.02 0.49 -0.75 4.34 4.16 1a5wA1 ALA 190 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1a5wA1 LYS 191 H 0.05 0.55 -0.16 -0.55 8.42 8.31 1a5wA1 LYS 191 HA 0.14 0.02 0.48 -0.75 4.32 4.20 1a5wA1 LYS 191 HB2 0.04 0.04 0.13 -0.04 1.87 2.04 1a5wA1 LYS 191 HB3 0.07 0.10 0.15 -0.04 1.79 2.07 1a5wA1 LYS 191 HG2 0.12 -0.01 -0.15 -0.04 1.46 1.38 1a5wA1 LYS 191 HG3 0.10 -0.03 0.04 -0.04 1.46 1.54 1a5wA1 LYS 191 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1a5wA1 LYS 191 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 1a5wA1 LYS 191 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1a5wA1 LYS 191 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1a5wA1 ALA 192 H 0.07 0.53 -0.14 -0.55 8.40 8.31 1a5wA1 ALA 192 HA 0.07 0.02 0.47 -0.75 4.34 4.15 1a5wA1 ALA 192 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1a5wA1 MET 193 H 0.08 0.54 -0.14 -0.55 8.47 8.41 1a5wA1 MET 193 HA 0.03 -0.02 0.43 -0.75 4.52 4.21 1a5wA1 MET 193 HB2 0.05 -0.03 0.10 -0.04 2.15 2.23 1a5wA1 MET 193 HB3 0.11 0.12 0.18 -0.04 2.03 2.39 1a5wA1 MET 193 HG2 0.10 0.03 -0.20 -0.04 2.63 2.51 1a5wA1 MET 193 HG3 0.01 0.02 0.02 -0.04 2.56 2.56 1a5wA1 MET 193 HE3 0.02 0.05 0.08 -0.04 2.10 2.21 1a5wA1 TYR 194 H 0.28 0.61 -0.05 -0.55 8.29 8.58 1a5wA1 TYR 194 HA 0.71 -0.00 0.52 -0.75 4.56 5.04 1a5wA1 TYR 194 HB2 0.09 -0.05 0.10 -0.04 3.06 3.16 1a5wA1 TYR 194 HB3 0.08 0.08 0.19 -0.04 2.98 3.30 1a5wA1 TYR 194 HD2 -0.40 -0.01 -0.03 -0.04 7.15 6.67 1a5wA1 TYR 194 HE2 -0.26 -0.12 -0.07 -0.04 6.85 6.35 1a5wA1 ALA 195 H 0.15 0.53 -0.18 -0.55 8.40 8.35 1a5wA1 ALA 195 HA -0.23 0.10 0.36 -0.75 4.34 3.82 1a5wA1 ALA 195 HB3 0.05 -0.00 0.07 -0.04 1.41 1.49 1a5wA1 LEU 196 H 0.01 0.58 -0.08 -0.55 8.37 8.33 1a5wA1 LEU 196 HA -0.03 -0.00 0.47 -0.75 4.35 4.03 1a5wA1 LEU 196 HB2 -0.04 0.11 0.17 -0.04 1.64 1.85 1a5wA1 LEU 196 HB3 -0.08 -0.06 0.01 -0.04 1.64 1.46 1a5wA1 LEU 196 HG -0.00 0.16 0.01 -0.04 1.64 1.77 1a5wA1 LEU 196 HD13 -0.03 -0.05 -0.11 -0.04 0.93 0.70 1a5wA1 LEU 196 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1a5wA1 ASN 197 H -0.08 0.49 -0.32 -0.55 8.53 8.06 1a5wA1 ASN 197 HA -0.27 0.06 0.51 -0.75 4.76 4.30 1a5wA1 ASN 197 HB2 -0.49 0.18 0.19 -0.04 2.88 2.71 1a5wA1 ASN 197 HB3 -0.96 -0.10 0.21 -0.04 2.79 1.90 1a5wA1 ASN 197 HD21 -0.14 0.47 0.23 -0.04 7.03 7.55 1a5wA1 ASN 197 HD22 -0.19 -0.02 0.05 -0.04 7.74 7.54 1a5wA1 HIS 198 H 0.01 0.37 -0.96 -0.55 8.41 7.28 1a5wA1 HIS 198 HA -0.08 0.13 0.37 -0.75 4.63 4.30 1a5wA1 HIS 198 HB2 -0.07 0.08 -0.46 -0.04 3.26 2.77 1a5wA1 HIS 198 HB3 -0.02 -0.10 -0.13 -0.04 3.20 2.91 1a5wA1 HIS 198 HD2 -0.05 0.23 0.11 -0.04 6.97 7.21 1a5wA1 HIS 198 HE1 -0.02 -0.08 0.00 -0.04 7.75 7.61 1a5wA1 PHE 199 H 0.16 0.52 -0.52 -0.55 8.34 7.94 1a5wA1 PHE 199 HA -0.01 0.05 0.38 -0.75 4.62 4.29 1a5wA1 PHE 199 HB2 0.06 -0.06 0.07 -0.04 3.15 3.18 1a5wA1 PHE 199 HB3 0.02 0.06 0.11 -0.04 3.06 3.20 1a5wA1 PHE 199 HD2 -0.12 0.01 -0.09 -0.04 7.28 7.04 1a5wA1 PHE 199 HE2 0.06 -0.06 0.11 -0.04 7.38 7.45 1a5wA1 PHE 199 HZ 0.13 -0.04 0.01 -0.04 7.32 7.39