============================================================================= 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 1 1.040 52.863 -0.766 23.986 -99.200 -91.000 TRP6 1 1.020 51.276 0.603 25.083 -99.200 -91.000 HIS 5 0.900 49.684 -2.168 22.230 -99.200 -91.000 PHE 6 1.000 49.943 2.988 20.238 -99.200 -91.000 PHE 10 1.000 39.809 3.133 17.345 -99.200 -91.000 PHE 13 1.000 37.358 2.995 22.860 -99.200 -91.000 TYR 17 0.840 34.423 0.689 26.702 -99.200 -91.000 TYR 21 0.840 34.520 5.713 16.005 -99.200 -91.000 TYR 31 0.840 44.484 4.123 15.352 -99.200 -91.000 PHE 34 1.000 42.174 3.204 22.052 -99.200 -91.000 TYR 40 0.840 47.359 11.380 30.981 -99.200 -91.000 HIS 42 0.900 52.400 1.584 29.299 -99.200 -91.000 HIS 44 0.900 48.730 10.015 35.513 -99.200 -91.000 TYR 49 0.840 51.177 10.150 38.948 -99.200 -91.000 TYR 51 0.840 45.743 9.729 40.487 -99.200 -91.000 HIS 57 0.900 31.184 5.296 29.486 -99.200 -91.000 PHE 58 1.000 33.412 9.213 30.293 -99.200 -91.000 PHE 66 1.000 35.277 13.586 30.720 -99.200 -91.000 TYR 70 0.840 30.546 12.594 26.647 -99.200 -91.000 PHE 73 1.000 27.754 23.501 39.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f75P1 TRP 108 HA -0.21 -0.09 0.21 -0.75 4.62 3.78 3f75P1 TRP 108 HB2 -0.62 -0.00 -0.04 -0.04 3.23 2.53 3f75P1 TRP 108 HB3 -0.49 -0.07 0.01 -0.04 3.23 2.64 3f75P1 TRP 108 HD1 -0.39 -0.02 0.04 -0.04 7.22 6.80 3f75P1 TRP 108 HE1 -0.40 0.03 0.00 -0.04 10.20 9.79 3f75P1 TRP 108 HE3 -0.66 -0.03 -0.06 -0.04 7.59 6.80 3f75P1 TRP 108 HZ2 -0.84 0.03 -0.01 -0.04 7.44 6.58 3f75P1 TRP 108 HZ3 0.12 -0.01 -0.15 -0.04 7.13 7.05 3f75P1 TRP 108 HH2 -0.27 0.03 -0.02 -0.04 7.19 6.89 3f75P1 LYS 109 H 0.12 0.04 0.11 -0.55 8.42 8.14 3f75P1 LYS 109 HA 0.15 0.25 0.76 -0.75 4.32 4.72 3f75P1 LYS 109 HB2 0.09 -0.09 0.10 -0.04 1.87 1.93 3f75P1 LYS 109 HB3 0.10 -0.09 0.18 -0.04 1.79 1.94 3f75P1 LYS 109 HG2 0.07 0.03 0.02 -0.04 1.46 1.55 3f75P1 LYS 109 HG3 0.06 0.03 0.05 -0.04 1.46 1.55 3f75P1 LYS 109 HD2 0.08 0.10 -0.03 -0.04 1.69 1.80 3f75P1 LYS 109 HD3 0.05 0.06 -0.01 -0.04 1.68 1.74 3f75P1 LYS 109 HE2 0.06 -0.01 0.05 -0.04 2.99 3.04 3f75P1 LYS 109 HE3 0.08 -0.10 0.10 -0.04 2.99 3.04 3f75P1 GLU 110 H 0.18 0.21 0.17 -0.55 8.60 8.61 3f75P1 GLU 110 HA 0.45 0.13 0.42 -0.75 4.29 4.54 3f75P1 GLU 110 HB2 0.18 0.08 0.16 -0.04 2.09 2.46 3f75P1 GLU 110 HB3 0.15 -0.02 0.12 -0.04 1.99 2.19 3f75P1 GLU 110 HG2 0.15 0.05 0.00 -0.04 2.34 2.50 3f75P1 GLU 110 HG3 0.21 -0.04 -0.10 -0.04 2.34 2.37 3f75P1 ALA 111 H 0.12 0.11 -0.11 -0.55 8.40 7.98 3f75P1 ALA 111 HA 0.09 0.08 0.38 -0.75 4.34 4.14 3f75P1 ALA 111 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 3f75P1 HIS 112 H 0.11 0.15 -0.38 -0.55 8.41 7.75 3f75P1 HIS 112 HA -0.12 0.07 0.51 -0.75 4.63 4.34 3f75P1 HIS 112 HB2 -0.22 -0.04 0.09 -0.04 3.26 3.06 3f75P1 HIS 112 HB3 -0.28 0.19 0.11 -0.04 3.20 3.17 3f75P1 HIS 112 HD2 -0.43 -0.01 0.02 -0.04 6.97 6.51 3f75P1 HIS 112 HE1 -2.28 0.03 -0.08 -0.04 7.75 5.38 3f75P1 PHE 113 H 0.09 0.37 -0.08 -0.55 8.34 8.16 3f75P1 PHE 113 HA 0.01 0.04 0.46 -0.75 4.62 4.38 3f75P1 PHE 113 HB2 0.21 0.09 0.18 -0.04 3.15 3.58 3f75P1 PHE 113 HB3 0.18 -0.02 0.01 -0.04 3.06 3.18 3f75P1 PHE 113 HD2 0.16 -0.05 -0.06 -0.04 7.28 7.29 3f75P1 PHE 113 HE2 0.32 0.05 -0.07 -0.04 7.38 7.64 3f75P1 PHE 113 HZ 0.26 0.04 -0.03 -0.04 7.32 7.55 3f75P1 GLN 114 H 0.26 0.66 -0.08 -0.55 8.47 8.77 3f75P1 GLN 114 HA 0.18 0.02 0.42 -0.75 4.36 4.22 3f75P1 GLN 114 HB2 0.09 0.04 0.15 -0.04 2.15 2.38 3f75P1 GLN 114 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.99 3f75P1 GLN 114 HG2 -0.09 -0.02 -0.00 -0.04 2.40 2.25 3f75P1 GLN 114 HG3 0.23 0.09 -0.02 -0.04 2.39 2.65 3f75P1 GLN 114 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.92 3f75P1 GLN 114 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3f75P1 ASP 115 H 0.02 0.61 -0.09 -0.55 8.40 8.39 3f75P1 ASP 115 HA 0.00 0.00 0.50 -0.75 4.63 4.38 3f75P1 ASP 115 HB2 -0.11 0.12 0.19 -0.04 2.71 2.86 3f75P1 ASP 115 HB3 -0.05 -0.04 0.01 -0.04 2.70 2.57 3f75P1 ALA 116 H -0.10 0.62 -0.15 -0.55 8.40 8.22 3f75P1 ALA 116 HA 0.01 0.01 0.44 -0.75 4.34 4.04 3f75P1 ALA 116 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 3f75P1 PHE 117 H 0.28 0.51 -0.24 -0.55 8.34 8.34 3f75P1 PHE 117 HA -0.79 0.02 0.42 -0.75 4.62 3.52 3f75P1 PHE 117 HB2 0.17 0.06 0.10 -0.04 3.15 3.44 3f75P1 PHE 117 HB3 -0.02 0.08 0.13 -0.04 3.06 3.21 3f75P1 PHE 117 HD2 -0.79 0.01 -0.03 -0.04 7.28 6.42 3f75P1 PHE 117 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.23 3f75P1 PHE 117 HZ -0.07 -0.03 -0.13 -0.04 7.32 7.05 3f75P1 SER 118 H 0.05 0.49 -0.10 -0.55 8.46 8.34 3f75P1 SER 118 HA -0.16 0.02 0.49 -0.75 4.49 4.09 3f75P1 SER 118 HB2 -0.03 0.10 0.17 -0.04 3.95 4.15 3f75P1 SER 118 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.85 3f75P1 SER 119 H -0.02 0.57 -0.10 -0.55 8.46 8.36 3f75P1 SER 119 HA -0.06 0.02 0.49 -0.75 4.49 4.19 3f75P1 SER 119 HB2 -0.02 0.00 0.11 -0.04 3.95 4.01 3f75P1 SER 119 HB3 0.04 0.00 0.12 -0.04 3.93 4.04 3f75P1 PHE 120 H 0.08 0.50 -0.21 -0.55 8.34 8.16 3f75P1 PHE 120 HA 0.05 0.00 0.47 -0.75 4.62 4.39 3f75P1 PHE 120 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 3f75P1 PHE 120 HB3 -0.45 0.14 0.20 -0.04 3.06 2.91 3f75P1 PHE 120 HD2 0.04 0.03 -0.08 -0.04 7.28 7.23 3f75P1 PHE 120 HE2 0.15 0.07 -0.04 -0.04 7.38 7.51 3f75P1 PHE 120 HZ 0.13 -0.10 -0.09 -0.04 7.32 7.23 3f75P1 GLN 121 H -0.21 0.64 -0.07 -0.55 8.47 8.28 3f75P1 GLN 121 HA -0.33 -0.06 0.43 -0.75 4.36 3.64 3f75P1 GLN 121 HB2 -0.25 0.08 0.22 -0.04 2.15 2.17 3f75P1 GLN 121 HB3 -0.21 0.05 0.06 -0.04 2.02 1.88 3f75P1 GLN 121 HG2 -0.30 -0.06 0.01 -0.04 2.40 2.01 3f75P1 GLN 121 HG3 -0.91 0.14 0.03 -0.04 2.39 1.61 3f75P1 GLN 121 HE21 0.05 -0.15 0.02 -0.04 6.97 6.85 3f75P1 GLN 121 HE22 -0.15 0.53 0.09 -0.04 7.69 8.12 3f75P1 ALA 122 H -0.16 0.53 -0.14 -0.55 8.40 8.09 3f75P1 ALA 122 HA -0.13 0.02 0.43 -0.75 4.34 3.90 3f75P1 ALA 122 HB3 -0.10 0.00 0.10 -0.04 1.41 1.36 3f75P1 MET 123 H -0.22 0.67 -0.06 -0.55 8.47 8.31 3f75P1 MET 123 HA -0.26 0.00 0.37 -0.75 4.52 3.87 3f75P1 MET 123 HB2 -0.26 0.03 0.14 -0.04 2.15 2.02 3f75P1 MET 123 HB3 -0.59 0.02 0.14 -0.04 2.03 1.57 3f75P1 MET 123 HG2 -1.07 -0.01 -0.16 -0.04 2.63 1.34 3f75P1 MET 123 HG3 -0.36 -0.03 0.05 -0.04 2.56 2.18 3f75P1 MET 123 HE3 -0.09 -0.00 -0.02 -0.04 2.10 1.94 3f75P1 TYR 124 H -0.36 0.53 -0.20 -0.55 8.29 7.71 3f75P1 TYR 124 HA -0.15 0.20 0.89 -0.75 4.56 4.75 3f75P1 TYR 124 HB2 -0.59 0.04 0.03 -0.04 3.06 2.50 3f75P1 TYR 124 HB3 -0.22 -0.03 0.13 -0.04 2.98 2.81 3f75P1 TYR 124 HD2 -0.49 0.08 -0.02 -0.04 7.15 6.69 3f75P1 TYR 124 HE2 0.09 -0.01 -0.10 -0.04 6.85 6.79 3f75P1 ALA 125 H -0.17 0.30 -0.37 -0.55 8.40 7.62 3f75P1 ALA 125 HA -0.13 0.05 0.33 -0.75 4.34 3.84 3f75P1 ALA 125 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33 3f75P1 LYS 126 H -0.23 0.29 -0.05 -0.55 8.42 7.87 3f75P1 LYS 126 HA -0.24 0.12 0.75 -0.75 4.32 4.21 3f75P1 LYS 126 HB2 -0.25 -0.08 0.06 -0.04 1.87 1.56 3f75P1 LYS 126 HB3 -0.23 -0.03 -0.05 -0.04 1.79 1.43 3f75P1 LYS 126 HG2 -0.25 0.06 -0.24 -0.04 1.46 0.98 3f75P1 LYS 126 HG3 -0.63 -0.05 -0.11 -0.04 1.46 0.63 3f75P1 LYS 126 HD2 0.10 -0.08 -0.03 -0.04 1.69 1.64 3f75P1 LYS 126 HD3 -0.08 0.07 -0.03 -0.04 1.68 1.61 3f75P1 LYS 126 HE2 -0.16 0.04 0.02 -0.04 2.99 2.85 3f75P1 LYS 126 HE3 -0.06 -0.11 -0.00 -0.04 2.99 2.78 3f75P1 SER 127 H -0.37 0.27 0.20 -0.55 8.46 8.01 3f75P1 SER 127 HA -0.34 0.14 0.71 -0.75 4.49 4.25 3f75P1 SER 127 HB2 -0.11 -0.05 0.03 -0.04 3.95 3.77 3f75P1 SER 127 HB3 -0.15 0.08 -0.14 -0.04 3.93 3.68 3f75P1 TYR 128 H -0.01 0.26 0.11 -0.55 8.29 8.10 3f75P1 TYR 128 HA 0.05 0.17 0.98 -0.75 4.56 5.00 3f75P1 TYR 128 HB2 0.07 0.01 0.02 -0.04 3.06 3.12 3f75P1 TYR 128 HB3 0.07 -0.12 -0.05 -0.04 2.98 2.85 3f75P1 TYR 128 HD2 0.10 -0.02 -0.10 -0.04 7.15 7.09 3f75P1 TYR 128 HE2 0.09 0.05 -0.12 -0.04 6.85 6.82 3f75P1 ALA 129 H 0.13 0.17 0.15 -0.55 8.40 8.31 3f75P1 ALA 129 HA 0.05 0.14 0.33 -0.75 4.34 4.11 3f75P1 ALA 129 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 3f75P1 THR 130 H 0.12 0.07 -0.09 -0.55 8.28 7.84 3f75P1 THR 130 HA 0.05 0.31 0.78 -0.75 4.39 4.78 3f75P1 THR 130 HB 0.04 -0.03 0.15 -0.04 4.32 4.44 3f75P1 THR 130 HG23 0.04 0.05 -0.12 -0.04 1.22 1.15 3f75P1 GLU 131 H 0.04 0.25 0.15 -0.55 8.60 8.49 3f75P1 GLU 131 HA 0.05 0.13 0.48 -0.75 4.29 4.20 3f75P1 GLU 131 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 3f75P1 GLU 131 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 3f75P1 GLU 131 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 3f75P1 GLU 131 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.27 3f75P1 GLU 132 H 0.03 0.09 -0.13 -0.55 8.60 8.04 3f75P1 GLU 132 HA 0.01 0.12 0.43 -0.75 4.29 4.10 3f75P1 GLU 132 HB2 0.02 -0.02 0.06 -0.04 2.09 2.12 3f75P1 GLU 132 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 3f75P1 GLU 132 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 3f75P1 GLU 132 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 3f75P1 GLU 133 H 0.04 0.04 -0.22 -0.55 8.60 7.91 3f75P1 GLU 133 HA 0.01 0.09 0.47 -0.75 4.29 4.10 3f75P1 GLU 133 HB2 0.07 0.01 0.10 -0.04 2.09 2.22 3f75P1 GLU 133 HB3 0.11 -0.01 0.12 -0.04 1.99 2.16 3f75P1 GLU 133 HG2 0.22 -0.03 0.04 -0.04 2.34 2.53 3f75P1 GLU 133 HG3 0.14 0.04 -0.15 -0.04 2.34 2.34 3f75P1 LYS 134 H 0.01 0.44 -0.18 -0.55 8.42 8.13 3f75P1 LYS 134 HA -0.56 0.04 0.32 -0.75 4.32 3.37 3f75P1 LYS 134 HB2 0.12 0.04 0.08 -0.04 1.87 2.06 3f75P1 LYS 134 HB3 0.03 0.07 0.13 -0.04 1.79 1.98 3f75P1 LYS 134 HG2 0.12 -0.02 -0.17 -0.04 1.46 1.35 3f75P1 LYS 134 HG3 0.25 0.01 -0.01 -0.04 1.46 1.66 3f75P1 LYS 134 HD2 0.18 0.01 -0.02 -0.04 1.69 1.83 3f75P1 LYS 134 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.69 3f75P1 LYS 134 HE2 0.11 -0.01 -0.05 -0.04 2.99 3.00 3f75P1 LYS 134 HE3 0.25 0.02 -0.04 -0.04 2.99 3.17 3f75P1 GLN 135 H -0.02 0.56 -0.10 -0.55 8.47 8.37 3f75P1 GLN 135 HA 0.01 0.03 0.49 -0.75 4.36 4.14 3f75P1 GLN 135 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 3f75P1 GLN 135 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 3f75P1 GLN 135 HG2 -0.00 0.12 0.26 -0.04 2.40 2.73 3f75P1 GLN 135 HG3 -0.01 0.00 -0.01 -0.04 2.39 2.34 3f75P1 GLN 135 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 3f75P1 GLN 135 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 3f75P1 ARG 136 H -0.04 0.50 -0.15 -0.55 8.46 8.23 3f75P1 ARG 136 HA -0.04 0.01 0.51 -0.75 4.34 4.07 3f75P1 ARG 136 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 3f75P1 ARG 136 HB3 -0.03 0.11 0.21 -0.04 1.80 2.06 3f75P1 ARG 136 HG2 -0.01 0.01 -0.28 -0.04 1.67 1.35 3f75P1 ARG 136 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.61 3f75P1 ARG 136 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3f75P1 ARG 136 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 3f75P1 ARG 137 H -0.14 0.66 -0.05 -0.55 8.46 8.37 3f75P1 ARG 137 HA -0.01 0.07 0.48 -0.75 4.34 4.13 3f75P1 ARG 137 HB2 -0.48 0.05 0.11 -0.04 1.90 1.54 3f75P1 ARG 137 HB3 0.06 -0.03 0.05 -0.04 1.80 1.84 3f75P1 ARG 137 HG2 -0.07 0.00 0.08 -0.04 1.67 1.64 3f75P1 ARG 137 HG3 -0.32 -0.08 -0.06 -0.04 1.67 1.16 3f75P1 ARG 137 HD2 0.35 -0.03 0.00 -0.04 3.22 3.51 3f75P1 ARG 137 HD3 0.14 0.24 0.13 -0.04 3.22 3.68 3f75P1 TYR 138 H -0.17 0.64 -0.12 -0.55 8.29 8.08 3f75P1 TYR 138 HA -1.32 0.02 0.49 -0.75 4.56 3.00 3f75P1 TYR 138 HB2 -0.73 0.04 0.10 -0.04 3.06 2.44 3f75P1 TYR 138 HB3 -0.33 0.11 0.19 -0.04 2.98 2.90 3f75P1 TYR 138 HD2 -0.71 0.01 0.01 -0.04 7.15 6.42 3f75P1 TYR 138 HE2 0.02 0.05 -0.15 -0.04 6.85 6.73 3f75P1 ALA 139 H -0.15 0.50 -0.17 -0.55 8.40 8.03 3f75P1 ALA 139 HA -0.39 -0.00 0.41 -0.75 4.34 3.60 3f75P1 ALA 139 HB3 -0.13 0.03 0.13 -0.04 1.41 1.40 3f75P1 ILE 140 H -0.11 0.53 -0.12 -0.55 8.25 8.01 3f75P1 ILE 140 HA -0.09 -0.03 0.40 -0.75 4.18 3.71 3f75P1 ILE 140 HB -0.01 0.14 0.07 -0.04 1.89 2.05 3f75P1 ILE 140 HG12 -0.04 -0.11 -0.02 -0.04 1.49 1.29 3f75P1 ILE 140 HG13 -0.05 0.15 0.08 -0.04 1.21 1.35 3f75P1 ILE 140 HG23 -0.02 -0.03 -0.52 -0.04 0.93 0.32 3f75P1 ILE 140 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 3f75P1 PHE 141 H -0.00 0.62 -0.11 -0.55 8.34 8.29 3f75P1 PHE 141 HA -0.16 0.30 0.52 -0.75 4.62 4.52 3f75P1 PHE 141 HB2 -0.12 -0.00 0.06 -0.04 3.15 3.05 3f75P1 PHE 141 HB3 -0.31 0.09 0.21 -0.04 3.06 3.01 3f75P1 PHE 141 HD2 -0.45 0.02 -0.13 -0.04 7.28 6.67 3f75P1 PHE 141 HE2 -0.00 -0.02 -0.10 -0.04 7.38 7.22 3f75P1 PHE 141 HZ 0.11 0.02 -0.17 -0.04 7.32 7.24 3f75P1 LYS 142 H -0.25 0.70 -0.09 -0.55 8.42 8.22 3f75P1 LYS 142 HA -0.30 -0.02 0.43 -0.75 4.32 3.67 3f75P1 LYS 142 HB2 -0.50 0.13 0.18 -0.04 1.87 1.64 3f75P1 LYS 142 HB3 -0.76 -0.06 0.01 -0.04 1.79 0.94 3f75P1 LYS 142 HG2 -0.41 -0.07 0.04 -0.04 1.46 0.97 3f75P1 LYS 142 HG3 -0.98 0.26 0.05 -0.04 1.46 0.75 3f75P1 LYS 142 HD2 -1.07 -0.01 -0.01 -0.04 1.69 0.56 3f75P1 LYS 142 HD3 -0.64 -0.07 -0.04 -0.04 1.68 0.89 3f75P1 LYS 142 HE2 -1.23 -0.01 -0.14 -0.04 2.99 1.56 3f75P1 LYS 142 HE3 -0.58 0.04 -0.00 -0.04 2.99 2.41 3f75P1 ASN 143 H -0.22 0.57 -0.13 -0.55 8.53 8.20 3f75P1 ASN 143 HA -0.11 -0.01 0.44 -0.75 4.76 4.33 3f75P1 ASN 143 HB2 -0.12 0.14 0.21 -0.04 2.88 3.07 3f75P1 ASN 143 HB3 -0.08 -0.07 0.03 -0.04 2.79 2.62 3f75P1 ASN 143 HD21 -0.10 -0.05 -0.01 -0.04 7.03 6.83 3f75P1 ASN 143 HD22 -0.09 -0.05 -0.02 -0.04 7.74 7.55 3f75P1 ASN 144 H -0.15 0.70 -0.07 -0.55 8.53 8.46 3f75P1 ASN 144 HA -0.03 -0.02 0.49 -0.75 4.76 4.45 3f75P1 ASN 144 HB2 -0.19 0.20 0.23 -0.04 2.88 3.08 3f75P1 ASN 144 HB3 -0.08 -0.13 0.03 -0.04 2.79 2.57 3f75P1 ASN 144 HD21 -0.06 0.19 -0.10 -0.04 7.03 7.01 3f75P1 ASN 144 HD22 -0.06 0.54 0.03 -0.04 7.74 8.21 3f75P1 LEU 145 H -0.29 0.75 -0.04 -0.55 8.37 8.25 3f75P1 LEU 145 HA -0.03 -0.05 0.48 -0.75 4.35 4.00 3f75P1 LEU 145 HB2 -0.71 0.08 0.13 -0.04 1.64 1.10 3f75P1 LEU 145 HB3 -0.00 0.10 0.18 -0.04 1.64 1.87 3f75P1 LEU 145 HG 0.39 -0.01 -0.12 -0.04 1.64 1.85 3f75P1 LEU 145 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 3f75P1 LEU 145 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 3f75P1 VAL 146 H 0.09 0.66 -0.09 -0.55 8.24 8.35 3f75P1 VAL 146 HA 0.23 0.01 0.43 -0.75 4.13 4.05 3f75P1 VAL 146 HB 0.06 0.12 0.18 -0.04 2.12 2.43 3f75P1 VAL 146 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 3f75P1 VAL 146 HG23 0.21 0.03 0.04 -0.04 0.95 1.19 3f75P1 TYR 147 H 0.17 0.54 -0.15 -0.55 8.29 8.30 3f75P1 TYR 147 HA 0.05 -0.01 0.39 -0.75 4.56 4.23 3f75P1 TYR 147 HB2 -0.01 0.04 0.15 -0.04 3.06 3.20 3f75P1 TYR 147 HB3 -0.02 0.15 0.21 -0.04 2.98 3.28 3f75P1 TYR 147 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 3f75P1 TYR 147 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.70 3f75P1 ILE 148 H 0.17 0.60 -0.16 -0.55 8.25 8.31 3f75P1 ILE 148 HA -0.01 -0.03 0.35 -0.75 4.18 3.74 3f75P1 ILE 148 HB 0.13 0.11 0.17 -0.04 1.89 2.26 3f75P1 ILE 148 HG12 0.10 -0.09 -0.11 -0.04 1.49 1.35 3f75P1 ILE 148 HG13 0.16 0.19 0.05 -0.04 1.21 1.57 3f75P1 ILE 148 HG23 0.11 -0.06 -0.26 -0.04 0.93 0.68 3f75P1 ILE 148 HD13 0.05 -0.04 -0.21 -0.04 0.88 0.63 3f75P1 HIS 149 H 0.26 0.62 -0.03 -0.55 8.41 8.72 3f75P1 HIS 149 HA 0.11 -0.00 0.39 -0.75 4.63 4.38 3f75P1 HIS 149 HB2 0.44 -0.02 0.12 -0.04 3.26 3.77 3f75P1 HIS 149 HB3 0.08 0.10 0.18 -0.04 3.20 3.50 3f75P1 HIS 149 HD2 -0.45 0.01 -0.08 -0.04 6.97 6.40 3f75P1 HIS 149 HE1 0.12 -0.02 -0.01 -0.04 7.75 7.80 3f75P1 THR 150 H 0.02 0.69 -0.10 -0.55 8.28 8.34 3f75P1 THR 150 HA -0.24 0.01 0.48 -0.75 4.39 3.89 3f75P1 THR 150 HB -0.08 0.08 0.13 -0.04 4.32 4.41 3f75P1 THR 150 HG23 -0.09 -0.02 -0.10 -0.04 1.22 0.97 3f75P1 HIS 151 H -0.10 0.63 -0.09 -0.55 8.41 8.31 3f75P1 HIS 151 HA -0.02 -0.02 0.43 -0.75 4.63 4.27 3f75P1 HIS 151 HB2 -0.52 0.28 0.22 -0.04 3.26 3.20 3f75P1 HIS 151 HB3 -0.15 0.01 0.10 -0.04 3.20 3.12 3f75P1 HIS 151 HD2 -0.17 0.02 -0.11 -0.04 6.97 6.66 3f75P1 HIS 151 HE1 -0.17 -0.03 -0.02 -0.04 7.75 7.49 3f75P1 ASN 152 H 0.00 0.59 -0.12 -0.55 8.53 8.46 3f75P1 ASN 152 HA 0.02 -0.00 0.40 -0.75 4.76 4.43 3f75P1 ASN 152 HB2 0.00 0.13 0.15 -0.04 2.88 3.12 3f75P1 ASN 152 HB3 0.01 -0.05 0.15 -0.04 2.79 2.86 3f75P1 ASN 152 HD21 0.08 0.43 0.14 -0.04 7.03 7.64 3f75P1 ASN 152 HD22 0.10 -0.05 0.01 -0.04 7.74 7.75 3f75P1 GLN 153 H -0.17 0.42 -0.53 -0.55 8.47 7.64 3f75P1 GLN 153 HA -0.14 0.08 0.77 -0.75 4.36 4.32 3f75P1 GLN 153 HB2 -0.21 0.00 0.14 -0.04 2.15 2.04 3f75P1 GLN 153 HB3 -0.17 0.00 0.15 -0.04 2.02 1.96 3f75P1 GLN 153 HG2 -0.20 -0.07 0.04 -0.04 2.40 2.13 3f75P1 GLN 153 HG3 -0.40 0.00 0.03 -0.04 2.39 1.98 3f75P1 GLN 153 HE21 -0.17 -0.06 0.01 -0.04 6.97 6.70 3f75P1 GLN 153 HE22 -0.18 0.03 0.04 -0.04 7.69 7.54 3f75P1 GLN 154 H -0.24 0.52 -0.14 -0.55 8.47 8.06 3f75P1 GLN 154 HA -0.29 0.11 0.42 -0.75 4.36 3.85 3f75P1 GLN 154 HB2 -0.55 0.19 0.21 -0.04 2.15 1.96 3f75P1 GLN 154 HB3 -0.77 -0.08 0.13 -0.04 2.02 1.26 3f75P1 GLN 154 HG2 -0.22 -0.04 -0.01 -0.04 2.40 2.09 3f75P1 GLN 154 HG3 -0.21 0.13 -0.05 -0.04 2.39 2.22 3f75P1 GLN 154 HE21 -0.05 -0.05 -0.04 -0.04 6.97 6.79 3f75P1 GLN 154 HE22 -0.10 -0.01 -0.03 -0.04 7.69 7.52 3f75P1 GLY 155 H -0.25 0.15 -0.24 -0.55 8.43 7.54 3f75P1 GLY 155 HA2 -0.16 0.04 0.25 -0.51 4.01 3.63 3f75P1 GLY 155 HA3 -0.21 0.05 0.39 -0.51 4.01 3.73 3f75P1 TYR 156 H -0.30 0.06 -0.06 -0.55 8.29 7.45 3f75P1 TYR 156 HA -0.13 0.09 0.47 -0.75 4.56 4.24 3f75P1 TYR 156 HB2 -0.48 0.24 0.09 -0.04 3.06 2.87 3f75P1 TYR 156 HB3 -0.53 -0.17 0.14 -0.04 2.98 2.38 3f75P1 TYR 156 HD2 -0.25 0.03 0.02 -0.04 7.15 6.91 3f75P1 TYR 156 HE2 -0.66 -0.02 0.05 -0.04 6.85 6.18 3f75P1 SER 157 H 0.15 0.09 0.16 -0.55 8.46 8.32 3f75P1 SER 157 HA 0.06 0.13 0.49 -0.75 4.49 4.42 3f75P1 SER 157 HB2 0.24 -0.03 0.05 -0.04 3.95 4.18 3f75P1 SER 157 HB3 0.12 -0.00 0.10 -0.04 3.93 4.11 3f75P1 TYR 158 H -0.25 0.08 -0.24 -0.55 8.29 7.33 3f75P1 TYR 158 HA 0.06 0.18 0.86 -0.75 4.56 4.90 3f75P1 TYR 158 HB2 0.04 0.07 0.05 -0.04 3.06 3.18 3f75P1 TYR 158 HB3 0.04 -0.00 -0.13 -0.04 2.98 2.85 3f75P1 TYR 158 HD2 0.03 0.07 -0.20 -0.04 7.15 7.00 3f75P1 TYR 158 HE2 -0.09 -0.01 -0.07 -0.04 6.85 6.63 3f75P1 SER 159 H 0.15 0.13 0.12 -0.55 8.46 8.32 3f75P1 SER 159 HA 0.03 0.19 0.88 -0.75 4.49 4.84 3f75P1 SER 159 HB2 0.06 0.08 0.11 -0.04 3.95 4.16 3f75P1 SER 159 HB3 0.05 0.04 -0.00 -0.04 3.93 3.97 3f75P1 LEU 160 H 0.07 0.21 0.17 -0.55 8.37 8.28 3f75P1 LEU 160 HA 0.09 0.18 0.85 -0.75 4.35 4.72 3f75P1 LEU 160 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 3f75P1 LEU 160 HB3 0.04 -0.02 0.02 -0.04 1.64 1.65 3f75P1 LEU 160 HG -0.08 -0.01 -0.17 -0.04 1.64 1.34 3f75P1 LEU 160 HD13 -0.38 0.01 -0.06 -0.04 0.93 0.46 3f75P1 LEU 160 HD23 0.10 0.05 -0.14 -0.04 0.89 0.86 3f75P1 LYS 161 H 0.07 0.28 0.12 -0.55 8.42 8.33 3f75P1 LYS 161 HA 0.09 0.08 0.64 -0.75 4.32 4.38 3f75P1 LYS 161 HB2 0.07 0.04 -0.24 -0.04 1.87 1.70 3f75P1 LYS 161 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.78 3f75P1 LYS 161 HG2 0.10 0.21 -0.02 -0.04 1.46 1.71 3f75P1 LYS 161 HG3 0.09 -0.04 0.09 -0.04 1.46 1.56 3f75P1 LYS 161 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 3f75P1 LYS 161 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.65 3f75P1 LYS 161 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.97 3f75P1 LYS 161 HE3 0.08 0.05 -0.00 -0.04 2.99 3.09 3f75P1 MET 162 H 0.11 0.11 0.10 -0.55 8.47 8.25 3f75P1 MET 162 HA 0.10 0.02 0.51 -0.75 4.52 4.40 3f75P1 MET 162 HB2 0.12 0.01 0.13 -0.04 2.15 2.37 3f75P1 MET 162 HB3 0.20 0.01 0.09 -0.04 2.03 2.29 3f75P1 MET 162 HG2 0.43 0.01 -0.00 -0.04 2.63 3.03 3f75P1 MET 162 HG3 0.45 0.06 -0.11 -0.04 2.56 2.91 3f75P1 MET 162 HE3 -0.28 0.02 -0.00 -0.04 2.10 1.80 3f75P1 ASN 163 H 0.12 0.16 0.23 -0.55 8.53 8.49 3f75P1 ASN 163 HA 0.09 0.20 0.57 -0.75 4.76 4.86 3f75P1 ASN 163 HB2 -0.26 -0.08 0.18 -0.04 2.88 2.67 3f75P1 ASN 163 HB3 -0.01 0.23 -0.20 -0.04 2.79 2.77 3f75P1 ASN 163 HD21 0.14 -0.01 -0.04 -0.04 7.03 7.08 3f75P1 ASN 163 HD22 0.04 0.09 -0.05 -0.04 7.74 7.78 3f75P1 HIS 164 H -0.69 0.23 0.15 -0.55 8.41 7.55 3f75P1 HIS 164 HA -1.08 0.13 0.31 -0.75 4.63 3.24 3f75P1 HIS 164 HB2 -0.44 0.07 0.17 -0.04 3.26 3.02 3f75P1 HIS 164 HB3 -0.67 0.05 0.12 -0.04 3.20 2.65 3f75P1 HIS 164 HD2 -1.90 -0.03 -0.27 -0.04 6.97 4.74 3f75P1 HIS 164 HE1 -0.09 0.03 0.01 -0.04 7.75 7.65 3f75P1 PHE 165 H -0.19 0.05 -0.45 -0.55 8.34 7.21 3f75P1 PHE 165 HA -0.05 0.20 0.74 -0.75 4.62 4.75 3f75P1 PHE 165 HB2 -0.21 0.02 -0.03 -0.04 3.15 2.89 3f75P1 PHE 165 HB3 -0.31 0.00 0.12 -0.04 3.06 2.82 3f75P1 PHE 165 HD2 -0.18 0.02 -0.04 -0.04 7.28 7.03 3f75P1 PHE 165 HE2 0.20 0.04 -0.02 -0.04 7.38 7.56 3f75P1 PHE 165 HZ 0.39 0.06 0.00 -0.04 7.32 7.74 3f75P1 GLY 166 H 0.23 0.44 -0.24 -0.55 8.43 8.32 3f75P1 GLY 166 HA2 0.04 0.02 0.25 -0.51 4.01 3.80 3f75P1 GLY 166 HA3 0.09 0.07 0.32 -0.51 4.01 3.98 3f75P1 ASP 167 H 0.31 0.13 -0.39 -0.55 8.40 7.91 3f75P1 ASP 167 HA 0.12 0.19 0.78 -0.75 4.63 4.95 3f75P1 ASP 167 HB2 0.30 -0.05 0.17 -0.04 2.71 3.09 3f75P1 ASP 167 HB3 0.40 0.00 -0.04 -0.04 2.70 3.01 3f75P1 LEU 168 H 0.06 0.54 -0.24 -0.55 8.37 8.19 3f75P1 LEU 168 HA 0.08 0.08 0.88 -0.75 4.35 4.63 3f75P1 LEU 168 HB2 -0.02 0.10 0.04 -0.04 1.64 1.72 3f75P1 LEU 168 HB3 0.06 -0.09 -0.01 -0.04 1.64 1.56 3f75P1 LEU 168 HG 0.09 -0.08 -0.16 -0.04 1.64 1.45 3f75P1 LEU 168 HD13 -0.33 0.01 -0.05 -0.04 0.93 0.52 3f75P1 LEU 168 HD23 0.15 0.03 -0.15 -0.04 0.89 0.87 3f75P1 SER 169 H 0.04 0.07 0.14 -0.55 8.46 8.16 3f75P1 SER 169 HA -0.04 0.24 0.67 -0.75 4.49 4.60 3f75P1 SER 169 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.04 3f75P1 SER 169 HB3 -0.00 0.12 0.11 -0.04 3.93 4.12 3f75P1 ARG 170 H -0.04 0.21 0.15 -0.55 8.46 8.22 3f75P1 ARG 170 HA 0.06 0.14 0.37 -0.75 4.34 4.16 3f75P1 ARG 170 HB2 -0.04 0.08 0.12 -0.04 1.90 2.02 3f75P1 ARG 170 HB3 -0.02 -0.04 0.14 -0.04 1.80 1.85 3f75P1 ARG 170 HG2 0.02 -0.00 -0.24 -0.04 1.67 1.41 3f75P1 ARG 170 HG3 0.07 0.00 0.01 -0.04 1.67 1.71 3f75P1 ARG 170 HD2 -0.02 0.03 0.00 -0.04 3.22 3.20 3f75P1 ARG 170 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 3f75P1 ASP 171 H 0.02 0.08 -0.13 -0.55 8.40 7.83 3f75P1 ASP 171 HA 0.03 0.12 0.36 -0.75 4.63 4.39 3f75P1 ASP 171 HB2 0.02 -0.07 0.07 -0.04 2.71 2.70 3f75P1 ASP 171 HB3 0.03 0.08 -0.05 -0.04 2.70 2.71 3f75P1 GLU 172 H 0.07 0.02 -0.27 -0.55 8.60 7.88 3f75P1 GLU 172 HA 0.11 0.10 0.42 -0.75 4.29 4.17 3f75P1 GLU 172 HB2 0.11 -0.02 0.13 -0.04 2.09 2.26 3f75P1 GLU 172 HB3 0.18 0.08 0.01 -0.04 1.99 2.21 3f75P1 GLU 172 HG2 0.09 0.07 0.02 -0.04 2.34 2.48 3f75P1 GLU 172 HG3 0.06 -0.10 0.02 -0.04 2.34 2.28 3f75P1 PHE 173 H 0.19 0.56 -0.16 -0.55 8.34 8.38 3f75P1 PHE 173 HA -0.04 0.03 0.40 -0.75 4.62 4.26 3f75P1 PHE 173 HB2 -0.15 0.05 -0.01 -0.04 3.15 2.99 3f75P1 PHE 173 HB3 -0.09 0.07 0.13 -0.04 3.06 3.12 3f75P1 PHE 173 HD2 -0.44 -0.02 -0.02 -0.04 7.28 6.76 3f75P1 PHE 173 HE2 -1.15 0.00 -0.04 -0.04 7.38 6.15 3f75P1 PHE 173 HZ -0.37 0.02 -0.04 -0.04 7.32 6.88 3f75P1 ARG 174 H 0.08 0.58 -0.14 -0.55 8.46 8.43 3f75P1 ARG 174 HA -0.22 0.00 0.30 -0.75 4.34 3.67 3f75P1 ARG 174 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 3f75P1 ARG 174 HB3 0.01 0.08 0.14 -0.04 1.80 1.99 3f75P1 ARG 174 HG2 -0.02 0.04 -0.30 -0.04 1.67 1.34 3f75P1 ARG 174 HG3 -0.04 -0.04 0.01 -0.04 1.67 1.55 3f75P1 ARG 174 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3f75P1 ARG 174 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 3f75P1 ARG 175 H 0.04 0.40 -0.25 -0.55 8.46 8.09 3f75P1 ARG 175 HA -0.02 0.02 0.28 -0.75 4.34 3.86 3f75P1 ARG 175 HB2 0.04 0.06 0.16 -0.04 1.90 2.12 3f75P1 ARG 175 HB3 0.01 -0.03 0.02 -0.04 1.80 1.75 3f75P1 ARG 175 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 3f75P1 ARG 175 HG3 0.02 0.00 0.07 -0.04 1.67 1.72 3f75P1 ARG 175 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 3f75P1 ARG 175 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 3f75P1 LYS 176 H 0.05 0.26 -0.30 -0.55 8.42 7.88 3f75P1 LYS 176 HA -0.13 0.23 0.99 -0.75 4.32 4.66 3f75P1 LYS 176 HB2 -0.12 0.08 0.02 -0.04 1.87 1.81 3f75P1 LYS 176 HB3 -0.42 -0.02 0.03 -0.04 1.79 1.34 3f75P1 LYS 176 HG2 -0.02 -0.06 -0.44 -0.04 1.46 0.89 3f75P1 LYS 176 HG3 0.01 -0.05 -0.06 -0.04 1.46 1.32 3f75P1 LYS 176 HD2 -0.10 0.07 0.01 -0.04 1.69 1.62 3f75P1 LYS 176 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 3f75P1 LYS 176 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 3f75P1 LYS 176 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 3f75P1 TYR 177 H -0.03 0.40 0.07 -0.55 8.29 8.18 3f75P1 TYR 177 HA -0.04 0.20 0.75 -0.75 4.56 4.71 3f75P1 TYR 177 HB2 -0.54 0.12 0.14 -0.04 3.06 2.73 3f75P1 TYR 177 HB3 -0.10 -0.04 0.16 -0.04 2.98 2.95 3f75P1 TYR 177 HD2 0.16 0.07 0.05 -0.04 7.15 7.39 3f75P1 TYR 177 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.83 3f75P1 LEU 178 H -0.13 0.10 -0.26 -0.55 8.37 7.53 3f75P1 LEU 178 HA -0.11 0.16 0.77 -0.75 4.35 4.42 3f75P1 LEU 178 HB2 -0.15 0.20 0.16 -0.04 1.64 1.81 3f75P1 LEU 178 HB3 -0.07 -0.17 0.19 -0.04 1.64 1.54 3f75P1 LEU 178 HG -0.18 -0.01 -0.01 -0.04 1.64 1.41 3f75P1 LEU 178 HD13 -0.75 0.11 -0.37 -0.04 0.93 -0.12 3f75P1 LEU 178 HD23 -0.20 -0.01 -0.00 -0.04 0.89 0.63 3f75P1 GLY 179 H -0.02 0.08 0.13 -0.55 8.43 8.07 3f75P1 GLY 179 HA2 -0.03 0.05 0.15 -0.51 4.01 3.67 3f75P1 GLY 179 HA3 -0.01 0.25 0.74 -0.51 4.01 4.48 3f75P1 PHE 180 H 0.14 0.02 0.09 -0.55 8.34 8.04 3f75P1 PHE 180 HA -0.02 0.17 0.72 -0.75 4.62 4.73 3f75P1 PHE 180 HB2 -0.02 0.04 0.02 -0.04 3.15 3.14 3f75P1 PHE 180 HB3 -0.03 -0.04 0.12 -0.04 3.06 3.07 3f75P1 PHE 180 HD2 -0.02 -0.00 -0.13 -0.04 7.28 7.09 3f75P1 PHE 180 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.23 3f75P1 PHE 180 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 3f75P1 LYS 181 H -0.60 0.30 0.11 -0.55 8.42 7.68 3f75P1 LYS 181 HA -0.19 0.06 0.75 -0.75 4.32 4.18 3f75P1 LYS 181 HB2 -0.14 0.05 -0.18 -0.04 1.87 1.56 3f75P1 LYS 181 HB3 -0.19 0.05 0.12 -0.04 1.79 1.73 3f75P1 LYS 181 HG2 -0.10 -0.00 -0.06 -0.04 1.46 1.25 3f75P1 LYS 181 HG3 -0.08 -0.00 -0.00 -0.04 1.46 1.33 3f75P1 LYS 181 HD2 -0.06 0.01 -0.05 -0.04 1.69 1.55 3f75P1 LYS 181 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.55 3f75P1 LYS 181 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.86 3f75P1 LYS 181 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 3f75P1 LYS 182 H -0.20 0.12 -0.00 -0.55 8.42 7.78 3f75P1 LYS 182 HA -0.32 0.19 0.46 -0.75 4.32 3.89 3f75P1 LYS 182 HB2 0.08 -0.00 0.01 -0.04 1.87 1.92 3f75P1 LYS 182 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 3f75P1 LYS 182 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 3f75P1 LYS 182 HG3 0.06 0.02 0.01 -0.04 1.46 1.51 3f75P1 LYS 182 HD2 0.12 0.01 -0.00 -0.04 1.69 1.78 3f75P1 LYS 182 HD3 0.23 -0.00 -0.01 -0.04 1.68 1.85 3f75P1 LYS 182 HE2 0.06 -0.01 0.01 -0.04 2.99 3.01 3f75P1 LYS 182 HE3 0.04 0.01 0.01 -0.04 2.99 3.00