============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 9 1.000 12.943 25.686 51.376 -99.200 -91.000 PHE 15 1.000 20.051 22.531 36.213 -99.200 -91.000 PHE 20 1.000 24.575 24.880 37.269 -99.200 -91.000 TRP 24 1.040 28.334 27.547 37.427 -99.200 -91.000 TRP6 24 1.020 27.015 29.500 37.189 -99.200 -91.000 TYR 25 0.840 35.587 31.777 38.812 -99.200 -91.000 PHE 36 1.000 30.285 23.182 53.000 -99.200 -91.000 PHE 45 1.000 28.319 21.908 38.899 -99.200 -91.000 HIS 52 0.900 24.662 9.125 33.009 -99.200 -91.000 TRP 67 1.040 48.318 19.049 57.982 -99.200 -91.000 TRP6 67 1.020 50.196 19.342 59.354 -99.200 -91.000 PHE 77 1.000 26.202 17.020 40.767 -99.200 -91.000 PHE 86 1.000 20.641 17.258 38.709 -99.200 -91.000 TYR 90 0.840 30.277 14.613 49.463 -99.200 -91.000 TRP 91 1.040 35.558 10.291 44.509 -99.200 -91.000 TRP6 91 1.020 33.629 10.047 43.157 -99.200 -91.000 PHE 96 1.000 43.939 14.555 53.449 -99.200 -91.000 HIS 104 0.900 24.498 20.388 43.770 -99.200 -91.000 TRP 105 1.040 16.967 19.633 46.158 -99.200 -91.000 TRP6 105 1.020 15.090 20.075 47.560 -99.200 -91.000 TYR 111 0.840 20.413 27.652 32.605 -99.200 -91.000 PHE 114 1.000 20.803 34.192 39.349 -99.200 -91.000 TYR 118 0.840 18.200 24.087 50.927 -99.200 -91.000 TYR 133 0.840 26.109 21.518 51.318 -99.200 -91.000 PHE 135 1.000 29.186 26.040 48.385 -99.200 -91.000 PHE 137 1.000 28.513 27.330 43.252 -99.200 -91.000 PHE 144 1.000 26.048 37.230 42.086 -99.200 -91.000 TYR 165 0.840 23.130 32.283 51.662 -99.200 -91.000 HIS 170 0.900 36.895 32.788 44.977 -99.200 -91.000 TYR 173 0.840 46.157 27.896 51.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fenA1 GLU 1 HA 0.01 -0.05 0.16 -0.75 4.29 3.66 1fenA1 GLU 1 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 1fenA1 GLU 1 HB3 0.01 -0.22 0.15 -0.04 1.99 1.88 1fenA1 GLU 1 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1fenA1 GLU 1 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.30 1fenA1 ARG 2 H 0.01 0.05 0.05 -0.55 8.46 8.02 1fenA1 ARG 2 HA 0.02 -0.05 0.38 -0.75 4.34 3.94 1fenA1 ARG 2 HB2 0.02 0.01 0.04 -0.04 1.90 1.93 1fenA1 ARG 2 HB3 0.03 0.08 0.04 -0.04 1.80 1.90 1fenA1 ARG 2 HG2 0.01 -0.07 0.05 -0.04 1.67 1.62 1fenA1 ARG 2 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 1fenA1 ARG 2 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.16 1fenA1 ARG 2 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 1fenA1 ASP 3 H 0.05 0.08 0.17 -0.55 8.40 8.15 1fenA1 ASP 3 HA 0.04 0.05 0.70 -0.75 4.63 4.66 1fenA1 ASP 3 HB2 0.03 0.06 0.14 -0.04 2.71 2.90 1fenA1 ASP 3 HB3 0.06 0.04 0.17 -0.04 2.70 2.93 1fenA1 CYS 4 H 0.05 0.16 0.15 -0.55 8.50 8.32 1fenA1 CYS 4 HA 0.31 0.28 0.60 -0.75 4.58 5.02 1fenA1 CYS 4 HB2 0.06 -0.05 0.07 -0.04 2.97 3.00 1fenA1 CYS 4 HB3 0.12 -0.02 0.15 -0.04 2.97 3.18 1fenA1 ARG 5 H -0.03 0.03 -0.33 -0.55 8.46 7.58 1fenA1 ARG 5 HA -0.14 0.13 0.36 -0.75 4.34 3.94 1fenA1 ARG 5 HB2 -0.07 -0.02 0.03 -0.04 1.90 1.79 1fenA1 ARG 5 HB3 -0.10 -0.03 -0.01 -0.04 1.80 1.62 1fenA1 ARG 5 HG2 -0.05 0.10 -0.10 -0.04 1.67 1.59 1fenA1 ARG 5 HG3 -0.03 -0.11 -0.06 -0.04 1.67 1.43 1fenA1 ARG 5 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.15 1fenA1 ARG 5 HD3 -0.02 0.06 0.02 -0.04 3.22 3.24 1fenA1 VAL 6 H -0.27 0.46 0.34 -0.55 8.24 8.22 1fenA1 VAL 6 HA -1.37 0.10 0.35 -0.75 4.13 2.45 1fenA1 VAL 6 HB -0.10 -0.02 0.11 -0.04 2.12 2.08 1fenA1 VAL 6 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1fenA1 VAL 6 HG23 -0.11 0.01 0.01 -0.04 0.95 0.81 1fenA1 SER 7 H -0.10 0.10 -0.20 -0.55 8.46 7.71 1fenA1 SER 7 HA 0.07 0.06 0.29 -0.75 4.49 4.15 1fenA1 SER 7 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1fenA1 SER 7 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 1fenA1 SER 8 H -0.19 0.64 -0.55 -0.55 8.46 7.81 1fenA1 SER 8 HA -0.00 0.22 1.02 -0.75 4.49 4.97 1fenA1 SER 8 HB2 0.03 -0.06 0.09 -0.04 3.95 3.98 1fenA1 SER 8 HB3 -0.01 -0.12 -0.05 -0.04 3.93 3.71 1fenA1 PHE 9 H -0.01 0.42 -0.10 -0.55 8.34 8.10 1fenA1 PHE 9 HA -0.01 0.00 0.42 -0.75 4.62 4.28 1fenA1 PHE 9 HB2 0.22 0.04 0.09 -0.04 3.15 3.46 1fenA1 PHE 9 HB3 0.01 0.02 -0.04 -0.04 3.06 3.01 1fenA1 PHE 9 HD2 -0.20 -0.07 -0.07 -0.04 7.28 6.90 1fenA1 PHE 9 HE2 -0.24 -0.02 -0.05 -0.04 7.38 7.03 1fenA1 PHE 9 HZ -0.07 0.04 -0.10 -0.04 7.32 7.15 1fenA1 ARG 10 H 0.07 0.05 0.18 -0.55 8.46 8.20 1fenA1 ARG 10 HA -0.00 0.10 0.57 -0.75 4.34 4.25 1fenA1 ARG 10 HB2 -0.00 -0.05 0.03 -0.04 1.90 1.83 1fenA1 ARG 10 HB3 -0.01 0.01 0.10 -0.04 1.80 1.86 1fenA1 ARG 10 HG2 0.03 0.11 0.09 -0.04 1.67 1.86 1fenA1 ARG 10 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 1fenA1 ARG 10 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 1fenA1 ARG 10 HD3 -0.00 -0.06 0.03 -0.04 3.22 3.15 1fenA1 VAL 11 H -0.06 0.11 0.16 -0.55 8.24 7.90 1fenA1 VAL 11 HA -0.03 0.25 0.90 -0.75 4.13 4.50 1fenA1 VAL 11 HB -0.16 0.01 0.11 -0.04 2.12 2.04 1fenA1 VAL 11 HG13 -0.13 0.01 -0.34 -0.04 0.97 0.47 1fenA1 VAL 11 HG23 -0.24 -0.02 -0.12 -0.04 0.95 0.54 1fenA1 LYS 12 H -0.08 0.55 0.23 -0.55 8.42 8.57 1fenA1 LYS 12 HA -0.01 0.00 0.46 -0.75 4.32 4.02 1fenA1 LYS 12 HB2 -0.05 -0.00 -0.15 -0.04 1.87 1.63 1fenA1 LYS 12 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.73 1fenA1 LYS 12 HG2 0.22 -0.08 -0.12 -0.04 1.46 1.43 1fenA1 LYS 12 HG3 0.16 0.13 -0.38 -0.04 1.46 1.33 1fenA1 LYS 12 HD2 -0.00 -0.02 0.11 -0.04 1.69 1.74 1fenA1 LYS 12 HD3 -0.10 -0.09 0.07 -0.04 1.68 1.51 1fenA1 LYS 12 HE2 0.12 0.02 -0.06 -0.04 2.99 3.02 1fenA1 LYS 12 HE3 0.06 -0.01 0.05 -0.04 2.99 3.05 1fenA1 GLU 13 H 0.02 0.11 0.20 -0.55 8.60 8.39 1fenA1 GLU 13 HA 0.01 0.05 0.55 -0.75 4.29 4.14 1fenA1 GLU 13 HB2 0.02 -0.00 0.03 -0.04 2.09 2.09 1fenA1 GLU 13 HB3 0.01 0.05 0.13 -0.04 1.99 2.13 1fenA1 GLU 13 HG2 0.05 -0.00 0.07 -0.04 2.34 2.42 1fenA1 GLU 13 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 1fenA1 ASN 14 H 0.02 0.12 0.17 -0.55 8.53 8.30 1fenA1 ASN 14 HA 0.04 0.01 0.35 -0.75 4.76 4.41 1fenA1 ASN 14 HB2 0.05 0.08 -0.01 -0.04 2.88 2.95 1fenA1 ASN 14 HB3 0.03 0.01 0.13 -0.04 2.79 2.92 1fenA1 ASN 14 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1fenA1 ASN 14 HD22 0.03 0.04 -0.16 -0.04 7.74 7.60 1fenA1 PHE 15 H 0.19 0.08 -0.35 -0.55 8.34 7.71 1fenA1 PHE 15 HA 0.14 0.01 0.23 -0.75 4.62 4.24 1fenA1 PHE 15 HB2 -0.03 0.05 -0.14 -0.04 3.15 2.99 1fenA1 PHE 15 HB3 -0.01 0.02 -0.37 -0.04 3.06 2.66 1fenA1 PHE 15 HD2 0.04 0.09 -0.13 -0.04 7.28 7.24 1fenA1 PHE 15 HE2 -0.33 -0.02 -0.14 -0.04 7.38 6.84 1fenA1 PHE 15 HZ -1.08 0.03 -0.15 -0.04 7.32 6.08 1fenA1 ASP 16 H -0.33 0.16 0.07 -0.55 8.40 7.75 1fenA1 ASP 16 HA -0.20 0.14 0.87 -0.75 4.63 4.68 1fenA1 ASP 16 HB2 -0.21 0.18 0.04 -0.04 2.71 2.69 1fenA1 ASP 16 HB3 -0.58 -0.02 0.17 -0.04 2.70 2.23 1fenA1 LYS 17 H -0.15 0.28 0.08 -0.55 8.42 8.08 1fenA1 LYS 17 HA -0.16 0.11 0.30 -0.75 4.32 3.81 1fenA1 LYS 17 HB2 0.04 -0.01 0.10 -0.04 1.87 1.95 1fenA1 LYS 17 HB3 0.06 0.02 -0.11 -0.04 1.79 1.72 1fenA1 LYS 17 HG2 0.23 0.00 -0.04 -0.04 1.46 1.61 1fenA1 LYS 17 HG3 0.36 0.05 -0.02 -0.04 1.46 1.80 1fenA1 LYS 17 HD2 0.15 0.04 -0.01 -0.04 1.69 1.83 1fenA1 LYS 17 HD3 0.35 -0.02 0.00 -0.04 1.68 1.97 1fenA1 LYS 17 HE2 0.27 0.02 0.04 -0.04 2.99 3.28 1fenA1 LYS 17 HE3 0.13 -0.08 0.06 -0.04 2.99 3.05 1fenA1 ALA 18 H -0.08 0.09 -0.13 -0.55 8.40 7.73 1fenA1 ALA 18 HA -0.00 0.12 0.43 -0.75 4.34 4.13 1fenA1 ALA 18 HB3 -0.05 0.02 0.04 -0.04 1.41 1.37 1fenA1 ARG 19 H -0.22 0.08 -0.34 -0.55 8.46 7.44 1fenA1 ARG 19 HA -0.12 0.15 0.52 -0.75 4.34 4.13 1fenA1 ARG 19 HB2 -0.93 0.02 0.04 -0.04 1.90 0.99 1fenA1 ARG 19 HB3 -0.52 0.02 0.03 -0.04 1.80 1.28 1fenA1 ARG 19 HG2 -0.25 0.03 -0.00 -0.04 1.67 1.42 1fenA1 ARG 19 HG3 -0.27 -0.09 -0.05 -0.04 1.67 1.22 1fenA1 ARG 19 HD2 -0.29 -0.01 -0.01 -0.04 3.22 2.86 1fenA1 ARG 19 HD3 -0.77 -0.01 -0.00 -0.04 3.22 2.40 1fenA1 PHE 20 H 0.10 0.18 -0.42 -0.55 8.34 7.64 1fenA1 PHE 20 HA 0.38 0.11 0.57 -0.75 4.62 4.92 1fenA1 PHE 20 HB2 0.02 -0.02 -0.01 -0.04 3.15 3.10 1fenA1 PHE 20 HB3 0.02 0.06 -0.03 -0.04 3.06 3.08 1fenA1 PHE 20 HD2 -0.14 -0.02 -0.14 -0.04 7.28 6.94 1fenA1 PHE 20 HE2 -1.31 -0.05 -0.13 -0.04 7.38 5.85 1fenA1 PHE 20 HZ -0.87 -0.05 -0.17 -0.04 7.32 6.20 1fenA1 ALA 21 H 0.09 0.13 -0.46 -0.55 8.40 7.62 1fenA1 ALA 21 HA 0.18 -0.04 0.23 -0.75 4.34 3.95 1fenA1 ALA 21 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1fenA1 GLY 22 H 0.07 0.59 0.40 -0.55 8.43 8.94 1fenA1 GLY 22 HA2 -0.09 -0.06 0.40 -0.51 4.01 3.75 1fenA1 GLY 22 HA3 -0.21 0.32 1.09 -0.51 4.01 4.70 1fenA1 THR 23 H -0.25 0.13 0.22 -0.55 8.28 7.83 1fenA1 THR 23 HA -0.17 0.28 0.96 -0.75 4.39 4.71 1fenA1 THR 23 HB -0.25 0.01 0.14 -0.04 4.32 4.18 1fenA1 THR 23 HG23 -0.50 0.00 -0.08 -0.04 1.22 0.61 1fenA1 TRP 24 H -0.13 0.68 0.37 -0.55 7.97 8.34 1fenA1 TRP 24 HA -0.13 0.24 0.79 -0.75 4.62 4.77 1fenA1 TRP 24 HB2 -0.44 -0.02 0.02 -0.04 3.23 2.75 1fenA1 TRP 24 HB3 -0.40 -0.11 -0.17 -0.04 3.23 2.50 1fenA1 TRP 24 HD1 -0.47 0.01 -0.27 -0.04 7.22 6.45 1fenA1 TRP 24 HE1 -1.35 0.40 -0.12 -0.04 10.20 9.09 1fenA1 TRP 24 HE3 0.13 -0.01 -0.52 -0.04 7.59 7.15 1fenA1 TRP 24 HZ2 -0.38 0.03 -0.11 -0.04 7.44 6.94 1fenA1 TRP 24 HZ3 0.12 -0.09 -0.74 -0.04 7.13 6.38 1fenA1 TRP 24 HH2 -0.11 -0.26 -0.46 -0.04 7.19 6.32 1fenA1 TYR 25 H 0.37 0.74 0.23 -0.55 8.29 9.09 1fenA1 TYR 25 HA 0.23 0.10 0.87 -0.75 4.56 5.01 1fenA1 TYR 25 HB2 0.06 -0.04 -0.05 -0.04 3.06 2.99 1fenA1 TYR 25 HB3 -0.14 0.08 -0.07 -0.04 2.98 2.82 1fenA1 TYR 25 HD2 -0.03 0.06 -0.20 -0.04 7.15 6.93 1fenA1 TYR 25 HE2 -0.05 0.11 -0.03 -0.04 6.85 6.84 1fenA1 ALA 26 H 0.44 0.54 0.28 -0.55 8.40 9.11 1fenA1 ALA 26 HA 0.21 0.00 0.57 -0.75 4.34 4.37 1fenA1 ALA 26 HB3 0.16 0.00 0.03 -0.04 1.41 1.56 1fenA1 MET 27 H 0.19 0.62 0.54 -0.55 8.47 9.28 1fenA1 MET 27 HA 0.21 0.29 1.08 -0.75 4.52 5.34 1fenA1 MET 27 HB2 0.05 -0.03 0.03 -0.04 2.15 2.17 1fenA1 MET 27 HB3 -0.05 -0.07 0.04 -0.04 2.03 1.91 1fenA1 MET 27 HG2 0.09 0.02 -0.08 -0.04 2.63 2.62 1fenA1 MET 27 HG3 -0.36 -0.13 -0.05 -0.04 2.56 1.98 1fenA1 MET 27 HE3 -0.10 -0.02 -0.11 -0.04 2.10 1.82 1fenA1 ALA 28 H 0.16 0.34 0.37 -0.55 8.40 8.72 1fenA1 ALA 28 HA 0.13 0.27 0.86 -0.75 4.34 4.86 1fenA1 ALA 28 HB3 0.14 -0.03 -0.09 -0.04 1.41 1.39 1fenA1 LYS 29 H 0.16 0.53 0.38 -0.55 8.42 8.94 1fenA1 LYS 29 HA 0.04 0.20 0.80 -0.75 4.32 4.60 1fenA1 LYS 29 HB2 -0.33 0.03 0.05 -0.04 1.87 1.57 1fenA1 LYS 29 HB3 0.06 0.00 -0.09 -0.04 1.79 1.73 1fenA1 LYS 29 HG2 0.11 -0.01 -0.18 -0.04 1.46 1.34 1fenA1 LYS 29 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.24 1fenA1 LYS 29 HD2 0.16 -0.02 -0.14 -0.04 1.69 1.65 1fenA1 LYS 29 HD3 0.25 -0.07 -0.15 -0.04 1.68 1.67 1fenA1 LYS 29 HE2 0.11 0.17 -0.01 -0.04 2.99 3.21 1fenA1 LYS 29 HE3 0.08 -0.04 -0.03 -0.04 2.99 2.96 1fenA1 LYS 30 H -0.35 0.53 0.32 -0.55 8.42 8.36 1fenA1 LYS 30 HA -0.32 0.25 0.89 -0.75 4.32 4.39 1fenA1 LYS 30 HB2 -1.42 -0.09 -0.07 -0.04 1.87 0.25 1fenA1 LYS 30 HB3 -0.53 -0.17 0.18 -0.04 1.79 1.22 1fenA1 LYS 30 HG2 -0.42 0.28 0.02 -0.04 1.46 1.31 1fenA1 LYS 30 HG3 -0.39 -0.08 -0.07 -0.04 1.46 0.88 1fenA1 LYS 30 HD2 -0.25 0.09 -0.14 -0.04 1.69 1.35 1fenA1 LYS 30 HD3 -0.18 -0.01 0.04 -0.04 1.68 1.49 1fenA1 LYS 30 HE2 -0.16 -0.11 -0.17 -0.04 2.99 2.50 1fenA1 LYS 30 HE3 -0.23 -0.06 -0.43 -0.04 2.99 2.24 1fenA1 ASP 31 H -0.18 0.14 0.14 -0.55 8.40 7.95 1fenA1 ASP 31 HA -0.49 0.09 0.81 -0.75 4.63 4.28 1fenA1 ASP 31 HB2 -0.14 0.00 0.02 -0.04 2.71 2.55 1fenA1 ASP 31 HB3 -0.20 0.08 0.07 -0.04 2.70 2.62 1fenA1 PRO 32 HA -0.19 0.24 0.62 -0.51 4.44 4.60 1fenA1 PRO 32 HB2 -0.16 0.04 0.01 -0.04 2.28 2.14 1fenA1 PRO 32 HB3 -0.13 -0.04 -0.17 -0.04 2.02 1.63 1fenA1 PRO 32 HG2 -0.49 0.15 -0.23 -0.04 2.03 1.41 1fenA1 PRO 32 HG3 -1.04 -0.05 -0.07 -0.04 2.03 0.83 1fenA1 PRO 32 HD2 -0.93 0.07 0.10 -0.04 3.68 2.88 1fenA1 PRO 32 HD3 -1.47 0.08 0.20 -0.04 3.65 2.43 1fenA1 GLU 33 H -0.09 0.02 0.12 -0.55 8.60 8.11 1fenA1 GLU 33 HA -0.06 0.13 0.52 -0.75 4.29 4.12 1fenA1 GLU 33 HB2 -0.03 -0.03 -0.02 -0.04 2.09 1.97 1fenA1 GLU 33 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.93 1fenA1 GLU 33 HG2 -0.04 -0.02 0.10 -0.04 2.34 2.33 1fenA1 GLU 33 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1fenA1 GLY 34 H -0.02 0.05 0.13 -0.55 8.43 8.05 1fenA1 GLY 34 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 1fenA1 GLY 34 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 1fenA1 LEU 35 H 0.05 0.04 0.14 -0.55 8.37 8.04 1fenA1 LEU 35 HA 0.07 0.06 0.44 -0.75 4.35 4.16 1fenA1 LEU 35 HB2 0.07 -0.03 0.13 -0.04 1.64 1.77 1fenA1 LEU 35 HB3 0.08 0.01 -0.08 -0.04 1.64 1.61 1fenA1 LEU 35 HG 0.04 -0.03 0.05 -0.04 1.64 1.65 1fenA1 LEU 35 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 1fenA1 LEU 35 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 1fenA1 PHE 36 H 0.13 0.26 0.22 -0.55 8.34 8.40 1fenA1 PHE 36 HA -0.06 0.05 0.51 -0.75 4.62 4.37 1fenA1 PHE 36 HB2 -0.09 0.15 -0.36 -0.04 3.15 2.81 1fenA1 PHE 36 HB3 -0.07 0.07 -0.10 -0.04 3.06 2.92 1fenA1 PHE 36 HD2 -0.18 0.10 -0.02 -0.04 7.28 7.14 1fenA1 PHE 36 HE2 -0.74 -0.01 -0.09 -0.04 7.38 6.49 1fenA1 PHE 36 HZ -0.60 -0.05 -0.12 -0.04 7.32 6.51 1fenA1 LEU 37 H -1.00 0.11 0.03 -0.55 8.37 6.96 1fenA1 LEU 37 HA -0.11 0.05 0.34 -0.75 4.35 3.87 1fenA1 LEU 37 HB2 -0.27 0.02 -0.09 -0.04 1.64 1.26 1fenA1 LEU 37 HB3 -0.12 -0.02 -0.09 -0.04 1.64 1.37 1fenA1 LEU 37 HG -0.44 -0.05 -0.07 -0.04 1.64 1.04 1fenA1 LEU 37 HD13 -0.24 0.01 -0.17 -0.04 0.93 0.48 1fenA1 LEU 37 HD23 -0.11 -0.00 -0.23 -0.04 0.89 0.51 1fenA1 GLN 38 H -0.02 0.81 0.42 -0.55 8.47 9.13 1fenA1 GLN 38 HA 0.04 0.23 0.89 -0.75 4.36 4.76 1fenA1 GLN 38 HB2 -0.02 -0.08 0.11 -0.04 2.15 2.12 1fenA1 GLN 38 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 1fenA1 GLN 38 HG2 0.01 0.09 0.09 -0.04 2.40 2.55 1fenA1 GLN 38 HG3 -0.00 -0.14 0.03 -0.04 2.39 2.24 1fenA1 GLN 38 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1fenA1 GLN 38 HE22 0.03 -0.02 0.04 -0.04 7.69 7.71 1fenA1 ASP 39 H -0.02 0.17 0.27 -0.55 8.40 8.26 1fenA1 ASP 39 HA -0.03 0.17 0.54 -0.75 4.63 4.56 1fenA1 ASP 39 HB2 -0.08 0.15 0.25 -0.04 2.71 2.99 1fenA1 ASP 39 HB3 -0.03 0.20 -0.16 -0.04 2.70 2.66 1fenA1 ASN 40 H -0.25 0.70 0.26 -0.55 8.53 8.70 1fenA1 ASN 40 HA -0.23 0.05 0.40 -0.75 4.76 4.24 1fenA1 ASN 40 HB2 0.04 0.08 -0.36 -0.04 2.88 2.60 1fenA1 ASN 40 HB3 0.09 -0.02 0.15 -0.04 2.79 2.96 1fenA1 ASN 40 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.89 1fenA1 ASN 40 HD22 -0.01 0.07 -0.20 -0.04 7.74 7.56 1fenA1 ILE 41 H -0.08 0.06 -0.28 -0.55 8.25 7.40 1fenA1 ILE 41 HA 0.04 0.57 0.95 -0.75 4.18 5.00 1fenA1 ILE 41 HB 0.07 -0.03 0.02 -0.04 1.89 1.92 1fenA1 ILE 41 HG12 -0.05 -0.02 -0.16 -0.04 1.49 1.22 1fenA1 ILE 41 HG13 -0.01 -0.04 -0.31 -0.04 1.21 0.81 1fenA1 ILE 41 HG23 -0.07 0.00 -0.25 -0.04 0.93 0.57 1fenA1 ILE 41 HD13 0.14 0.01 -0.34 -0.04 0.88 0.64 1fenA1 VAL 42 H 0.07 0.60 0.43 -0.55 8.24 8.79 1fenA1 VAL 42 HA 0.10 0.11 0.94 -0.75 4.13 4.53 1fenA1 VAL 42 HB 0.03 -0.03 0.13 -0.04 2.12 2.22 1fenA1 VAL 42 HG13 -0.26 0.01 -0.09 -0.04 0.97 0.60 1fenA1 VAL 42 HG23 0.28 0.03 -0.21 -0.04 0.95 1.01 1fenA1 ALA 43 H -0.00 0.66 0.38 -0.55 8.40 8.88 1fenA1 ALA 43 HA -0.08 0.23 1.09 -0.75 4.34 4.82 1fenA1 ALA 43 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.30 1fenA1 GLU 44 H -0.16 0.62 0.39 -0.55 8.60 8.91 1fenA1 GLU 44 HA 0.01 0.34 0.95 -0.75 4.29 4.84 1fenA1 GLU 44 HB2 -0.08 0.01 -0.13 -0.04 2.09 1.85 1fenA1 GLU 44 HB3 -0.09 -0.07 0.20 -0.04 1.99 1.98 1fenA1 GLU 44 HG2 -0.05 -0.05 -0.08 -0.04 2.34 2.12 1fenA1 GLU 44 HG3 -0.03 0.07 -0.21 -0.04 2.34 2.14 1fenA1 PHE 45 H 0.26 0.77 0.35 -0.55 8.34 9.17 1fenA1 PHE 45 HA 0.04 0.26 1.24 -0.75 4.62 5.40 1fenA1 PHE 45 HB2 0.09 0.18 0.10 -0.04 3.15 3.48 1fenA1 PHE 45 HB3 0.11 -0.02 -0.10 -0.04 3.06 3.01 1fenA1 PHE 45 HD2 -0.03 0.04 -0.19 -0.04 7.28 7.06 1fenA1 PHE 45 HE2 -0.53 -0.04 -0.21 -0.04 7.38 6.56 1fenA1 PHE 45 HZ 0.09 -0.04 -0.20 -0.04 7.32 7.13 1fenA1 SER 46 H 0.10 0.85 0.45 -0.55 8.46 9.32 1fenA1 SER 46 HA 0.08 0.17 1.01 -0.75 4.49 5.00 1fenA1 SER 46 HB2 0.05 -0.04 -0.13 -0.04 3.95 3.79 1fenA1 SER 46 HB3 0.04 -0.01 0.02 -0.04 3.93 3.93 1fenA1 VAL 47 H 0.06 0.25 0.11 -0.55 8.24 8.11 1fenA1 VAL 47 HA 0.09 0.30 0.77 -0.75 4.13 4.53 1fenA1 VAL 47 HB 0.08 0.04 -0.30 -0.04 2.12 1.90 1fenA1 VAL 47 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.90 1fenA1 VAL 47 HG23 0.06 0.02 -0.34 -0.04 0.95 0.65 1fenA1 ASP 48 H 0.09 0.49 0.13 -0.55 8.40 8.56 1fenA1 ASP 48 HA 0.04 0.20 0.63 -0.75 4.63 4.75 1fenA1 ASP 48 HB2 0.04 -0.13 0.23 -0.04 2.71 2.81 1fenA1 ASP 48 HB3 0.07 0.12 0.10 -0.04 2.70 2.95 1fenA1 GLU 49 H 0.02 0.16 0.18 -0.55 8.60 8.41 1fenA1 GLU 49 HA -0.01 0.15 0.39 -0.75 4.29 4.07 1fenA1 GLU 49 HB2 0.01 -0.01 0.18 -0.04 2.09 2.23 1fenA1 GLU 49 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 1fenA1 GLU 49 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1fenA1 GLU 49 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 1fenA1 ASN 50 H -0.04 0.02 -0.15 -0.55 8.53 7.81 1fenA1 ASN 50 HA -0.10 0.16 0.50 -0.75 4.76 4.57 1fenA1 ASN 50 HB2 -0.07 -0.02 0.07 -0.04 2.88 2.83 1fenA1 ASN 50 HB3 -0.31 -0.06 -0.02 -0.04 2.79 2.35 1fenA1 ASN 50 HD21 -0.07 0.01 0.06 -0.04 7.03 6.99 1fenA1 ASN 50 HD22 -0.12 0.05 0.15 -0.04 7.74 7.78 1fenA1 GLY 51 H -0.05 0.42 -0.60 -0.55 8.43 7.66 1fenA1 GLY 51 HA2 0.01 0.06 0.19 -0.51 4.01 3.75 1fenA1 GLY 51 HA3 -0.03 0.11 0.43 -0.51 4.01 4.01 1fenA1 HIS 52 H -0.04 -0.09 -0.30 -0.55 8.41 7.44 1fenA1 HIS 52 HA 0.11 0.19 0.71 -0.75 4.63 4.89 1fenA1 HIS 52 HB2 0.07 -0.16 0.10 -0.04 3.26 3.23 1fenA1 HIS 52 HB3 0.09 0.13 -0.03 -0.04 3.20 3.35 1fenA1 HIS 52 HD2 0.06 -0.06 -0.02 -0.04 6.97 6.91 1fenA1 HIS 52 HE1 0.07 0.01 -0.00 -0.04 7.75 7.78 1fenA1 MET 53 H 0.22 0.21 0.26 -0.55 8.47 8.61 1fenA1 MET 53 HA 0.13 0.27 0.81 -0.75 4.52 4.98 1fenA1 MET 53 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1fenA1 MET 53 HB3 -0.09 -0.05 0.06 -0.04 2.03 1.91 1fenA1 MET 53 HG2 -0.10 0.01 -0.15 -0.04 2.63 2.35 1fenA1 MET 53 HG3 0.11 0.10 0.01 -0.04 2.56 2.74 1fenA1 MET 53 HE3 -1.33 -0.01 -0.17 -0.04 2.10 0.55 1fenA1 SER 54 H 0.14 0.78 0.52 -0.55 8.46 9.35 1fenA1 SER 54 HA 0.20 0.16 0.93 -0.75 4.49 5.03 1fenA1 SER 54 HB2 -0.01 0.07 0.23 -0.04 3.95 4.21 1fenA1 SER 54 HB3 0.08 -0.03 -0.10 -0.04 3.93 3.85 1fenA1 ALA 55 H -0.13 0.59 0.44 -0.55 8.40 8.76 1fenA1 ALA 55 HA -0.27 0.26 1.00 -0.75 4.34 4.58 1fenA1 ALA 55 HB3 -0.85 -0.02 -0.11 -0.04 1.41 0.38 1fenA1 THR 56 H -0.23 0.59 0.48 -0.55 8.28 8.56 1fenA1 THR 56 HA -0.22 0.29 1.27 -0.75 4.39 4.98 1fenA1 THR 56 HB -0.12 0.04 0.13 -0.04 4.32 4.32 1fenA1 THR 56 HG23 -0.12 -0.02 -0.04 -0.04 1.22 0.99 1fenA1 ALA 57 H -0.15 0.63 0.39 -0.55 8.40 8.72 1fenA1 ALA 57 HA -0.09 0.28 1.16 -0.75 4.34 4.93 1fenA1 ALA 57 HB3 -0.12 -0.02 -0.14 -0.04 1.41 1.10 1fenA1 LYS 58 H -0.03 0.73 0.44 -0.55 8.42 9.00 1fenA1 LYS 58 HA -0.03 0.34 1.13 -0.75 4.32 5.01 1fenA1 LYS 58 HB2 0.00 0.03 0.23 -0.04 1.87 2.09 1fenA1 LYS 58 HB3 0.03 0.02 0.03 -0.04 1.79 1.82 1fenA1 LYS 58 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1fenA1 LYS 58 HG3 -0.03 -0.07 -0.06 -0.04 1.46 1.27 1fenA1 LYS 58 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1fenA1 LYS 58 HD3 0.02 0.18 0.06 -0.04 1.68 1.89 1fenA1 LYS 58 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1fenA1 LYS 58 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 1fenA1 GLY 59 H 0.01 0.40 0.32 -0.55 8.43 8.60 1fenA1 GLY 59 HA2 0.02 0.24 0.32 -0.51 4.01 4.09 1fenA1 GLY 59 HA3 -0.02 -0.02 0.23 -0.51 4.01 3.69 1fenA1 ARG 60 H 0.02 0.75 0.31 -0.55 8.46 8.99 1fenA1 ARG 60 HA 0.12 0.26 0.95 -0.75 4.34 4.91 1fenA1 ARG 60 HB2 0.09 -0.03 -0.01 -0.04 1.90 1.90 1fenA1 ARG 60 HB3 -0.03 -0.12 0.12 -0.04 1.80 1.72 1fenA1 ARG 60 HG2 -0.06 -0.04 -0.37 -0.04 1.67 1.16 1fenA1 ARG 60 HG3 -0.03 0.06 -0.06 -0.04 1.67 1.59 1fenA1 ARG 60 HD2 -0.47 0.03 -0.12 -0.04 3.22 2.62 1fenA1 ARG 60 HD3 -0.82 -0.02 -0.11 -0.04 3.22 2.23 1fenA1 VAL 61 H 0.09 0.77 0.42 -0.55 8.24 8.97 1fenA1 VAL 61 HA 0.02 0.17 1.03 -0.75 4.13 4.59 1fenA1 VAL 61 HB 0.11 -0.05 -0.04 -0.04 2.12 2.11 1fenA1 VAL 61 HG13 0.06 0.06 -0.21 -0.04 0.97 0.85 1fenA1 VAL 61 HG23 0.02 0.01 -0.34 -0.04 0.95 0.60 1fenA1 ARG 62 H 0.03 0.23 0.12 -0.55 8.46 8.29 1fenA1 ARG 62 HA 0.06 0.20 0.78 -0.75 4.34 4.63 1fenA1 ARG 62 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 1fenA1 ARG 62 HB3 0.02 0.05 -0.12 -0.04 1.80 1.70 1fenA1 ARG 62 HG2 -0.01 -0.07 -0.09 -0.04 1.67 1.47 1fenA1 ARG 62 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 1fenA1 ARG 62 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.08 1fenA1 ARG 62 HD3 0.03 0.10 -0.19 -0.04 3.22 3.12 1fenA1 LEU 63 H 0.10 0.78 0.24 -0.55 8.37 8.94 1fenA1 LEU 63 HA 0.03 0.12 0.60 -0.75 4.35 4.34 1fenA1 LEU 63 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 1fenA1 LEU 63 HB3 -0.13 -0.10 0.02 -0.04 1.64 1.39 1fenA1 LEU 63 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 1fenA1 LEU 63 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1fenA1 LEU 63 HD23 0.16 0.05 -0.35 -0.04 0.89 0.71 1fenA1 LEU 64 H -0.04 0.17 0.17 -0.55 8.37 8.13 1fenA1 LEU 64 HA -0.04 0.12 0.35 -0.75 4.35 4.02 1fenA1 LEU 64 HB2 -0.04 -0.00 0.17 -0.04 1.64 1.72 1fenA1 LEU 64 HB3 -0.08 0.02 -0.01 -0.04 1.64 1.52 1fenA1 LEU 64 HG -0.02 0.01 0.06 -0.04 1.64 1.64 1fenA1 LEU 64 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1fenA1 LEU 64 HD23 -0.02 0.01 0.08 -0.04 0.89 0.92 1fenA1 ASN 65 H -0.22 -0.01 -0.54 -0.55 8.53 7.21 1fenA1 ASN 65 HA -0.20 0.16 0.57 -0.75 4.76 4.53 1fenA1 ASN 65 HB2 -0.46 0.05 0.12 -0.04 2.88 2.54 1fenA1 ASN 65 HB3 -0.36 -0.03 0.03 -0.04 2.79 2.38 1fenA1 ASN 65 HD21 -3.62 -0.01 -0.04 -0.04 7.03 3.32 1fenA1 ASN 65 HD22 -1.22 0.04 0.00 -0.04 7.74 6.51 1fenA1 ASN 66 H -0.10 0.52 -0.35 -0.55 8.53 8.06 1fenA1 ASN 66 HA -0.00 0.11 0.26 -0.75 4.76 4.38 1fenA1 ASN 66 HB2 -0.03 -0.00 -0.18 -0.04 2.88 2.62 1fenA1 ASN 66 HB3 0.03 -0.02 0.13 -0.04 2.79 2.89 1fenA1 ASN 66 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1fenA1 ASN 66 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 1fenA1 TRP 67 H -0.07 -0.03 -0.31 -0.55 7.97 7.01 1fenA1 TRP 67 HA -0.00 0.14 0.41 -0.75 4.62 4.41 1fenA1 TRP 67 HB2 -0.03 -0.15 -0.17 -0.04 3.23 2.84 1fenA1 TRP 67 HB3 0.01 0.12 -0.10 -0.04 3.23 3.22 1fenA1 TRP 67 HD1 -0.15 -0.04 -0.09 -0.04 7.22 6.90 1fenA1 TRP 67 HE1 -0.14 -0.01 -0.03 -0.04 10.20 9.98 1fenA1 TRP 67 HE3 -0.01 0.04 -0.07 -0.04 7.59 7.50 1fenA1 TRP 67 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.33 1fenA1 TRP 67 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.08 1fenA1 TRP 67 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12 1fenA1 ASP 68 H 0.23 0.22 0.22 -0.55 8.40 8.53 1fenA1 ASP 68 HA 0.11 0.20 0.91 -0.75 4.63 5.11 1fenA1 ASP 68 HB2 0.11 -0.00 0.13 -0.04 2.71 2.90 1fenA1 ASP 68 HB3 0.09 -0.01 -0.07 -0.04 2.70 2.67 1fenA1 VAL 69 H 0.17 0.71 0.36 -0.55 8.24 8.92 1fenA1 VAL 69 HA 0.18 0.26 1.07 -0.75 4.13 4.88 1fenA1 VAL 69 HB 0.22 0.02 0.05 -0.04 2.12 2.37 1fenA1 VAL 69 HG13 0.20 -0.01 -0.23 -0.04 0.97 0.89 1fenA1 VAL 69 HG23 0.30 0.00 -0.23 -0.04 0.95 0.99 1fenA1 CYS 70 H 0.12 0.20 0.15 -0.55 8.50 8.41 1fenA1 CYS 70 HA 0.14 0.18 0.80 -0.75 4.58 4.95 1fenA1 CYS 70 HB2 0.02 -0.00 0.14 -0.04 2.97 3.09 1fenA1 CYS 70 HB3 0.06 0.05 0.03 -0.04 2.97 3.06 1fenA1 ALA 71 H 0.06 0.87 0.37 -0.55 8.40 9.16 1fenA1 ALA 71 HA 0.03 0.09 0.91 -0.75 4.34 4.61 1fenA1 ALA 71 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1fenA1 ASP 72 H -0.04 0.10 0.24 -0.55 8.40 8.15 1fenA1 ASP 72 HA -0.05 0.26 0.93 -0.75 4.63 5.02 1fenA1 ASP 72 HB2 -0.05 -0.15 0.25 -0.04 2.71 2.72 1fenA1 ASP 72 HB3 -0.06 0.06 0.08 -0.04 2.70 2.74 1fenA1 MET 73 H -0.10 0.80 0.39 -0.55 8.47 9.01 1fenA1 MET 73 HA -0.17 0.24 1.19 -0.75 4.52 5.03 1fenA1 MET 73 HB2 -0.13 -0.03 0.01 -0.04 2.15 1.95 1fenA1 MET 73 HB3 -0.12 0.05 -0.06 -0.04 2.03 1.86 1fenA1 MET 73 HG2 -0.07 -0.00 -0.44 -0.04 2.63 2.08 1fenA1 MET 73 HG3 -0.09 -0.02 -0.22 -0.04 2.56 2.19 1fenA1 MET 73 HE3 0.12 0.02 -0.26 -0.04 2.10 1.93 1fenA1 VAL 74 H -0.51 0.72 0.43 -0.55 8.24 8.32 1fenA1 VAL 74 HA -0.42 0.26 1.18 -0.75 4.13 4.40 1fenA1 VAL 74 HB -1.79 0.00 0.07 -0.04 2.12 0.36 1fenA1 VAL 74 HG13 -0.57 0.01 -0.05 -0.04 0.97 0.32 1fenA1 VAL 74 HG23 -0.28 -0.01 -0.19 -0.04 0.95 0.42 1fenA1 GLY 75 H -0.42 0.60 0.39 -0.55 8.43 8.45 1fenA1 GLY 75 HA2 -0.41 0.39 1.01 -0.51 4.01 4.50 1fenA1 GLY 75 HA3 -0.40 -0.04 0.25 -0.51 4.01 3.32 1fenA1 THR 76 H -0.19 0.56 0.38 -0.55 8.28 8.48 1fenA1 THR 76 HA -0.05 0.16 1.05 -0.75 4.39 4.79 1fenA1 THR 76 HB 0.06 0.05 0.07 -0.04 4.32 4.46 1fenA1 THR 76 HG23 0.17 -0.01 -0.08 -0.04 1.22 1.25 1fenA1 PHE 77 H 0.22 0.65 0.32 -0.55 8.34 8.98 1fenA1 PHE 77 HA 0.09 0.31 1.11 -0.75 4.62 5.37 1fenA1 PHE 77 HB2 -0.15 -0.03 0.05 -0.04 3.15 2.97 1fenA1 PHE 77 HB3 -0.20 0.00 -0.11 -0.04 3.06 2.71 1fenA1 PHE 77 HD2 -0.08 0.04 -0.39 -0.04 7.28 6.80 1fenA1 PHE 77 HE2 -0.61 0.00 -0.31 -0.04 7.38 6.42 1fenA1 PHE 77 HZ -0.30 -0.01 -0.25 -0.04 7.32 6.72 1fenA1 THR 78 H 0.32 0.50 0.35 -0.55 8.28 8.90 1fenA1 THR 78 HA 0.22 0.10 0.91 -0.75 4.39 4.86 1fenA1 THR 78 HB 0.18 -0.03 0.22 -0.04 4.32 4.65 1fenA1 THR 78 HG23 0.13 0.04 -0.06 -0.04 1.22 1.28 1fenA1 ASP 79 H 0.26 0.09 0.16 -0.55 8.40 8.36 1fenA1 ASP 79 HA 0.16 0.12 0.52 -0.75 4.63 4.68 1fenA1 ASP 79 HB2 0.15 -0.04 0.09 -0.04 2.71 2.87 1fenA1 ASP 79 HB3 0.07 0.08 0.10 -0.04 2.70 2.92 1fenA1 THR 80 H -0.13 0.25 0.18 -0.55 8.28 8.03 1fenA1 THR 80 HA 0.01 0.16 0.76 -0.75 4.39 4.57 1fenA1 THR 80 HB -0.02 -0.13 0.19 -0.04 4.32 4.31 1fenA1 THR 80 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 1fenA1 GLU 81 H -0.04 0.16 0.14 -0.55 8.60 8.31 1fenA1 GLU 81 HA -0.03 0.11 0.40 -0.75 4.29 4.00 1fenA1 GLU 81 HB2 -0.05 0.02 0.01 -0.04 2.09 2.03 1fenA1 GLU 81 HB3 -0.03 0.01 0.14 -0.04 1.99 2.07 1fenA1 GLU 81 HG2 -0.02 0.02 0.06 -0.04 2.34 2.35 1fenA1 GLU 81 HG3 -0.03 -0.09 0.17 -0.04 2.34 2.35 1fenA1 ASP 82 H -0.14 0.07 -0.51 -0.55 8.40 7.27 1fenA1 ASP 82 HA -0.13 0.26 0.96 -0.75 4.63 4.97 1fenA1 ASP 82 HB2 -0.20 0.03 -0.03 -0.04 2.71 2.47 1fenA1 ASP 82 HB3 -0.31 -0.04 0.13 -0.04 2.70 2.45 1fenA1 PRO 83 HA -0.12 0.11 0.35 -0.51 4.44 4.26 1fenA1 PRO 83 HB2 0.08 -0.08 -0.03 -0.04 2.28 2.21 1fenA1 PRO 83 HB3 0.05 0.11 0.11 -0.04 2.02 2.25 1fenA1 PRO 83 HG2 -0.01 -0.07 0.14 -0.04 2.03 2.05 1fenA1 PRO 83 HG3 -0.01 0.08 0.10 -0.04 2.03 2.17 1fenA1 PRO 83 HD2 -0.09 0.09 0.28 -0.04 3.68 3.92 1fenA1 PRO 83 HD3 -0.06 0.28 0.10 -0.04 3.65 3.93 1fenA1 ALA 84 H -0.23 0.06 -0.40 -0.55 8.40 7.28 1fenA1 ALA 84 HA -0.49 0.18 0.85 -0.75 4.34 4.13 1fenA1 ALA 84 HB3 -0.22 0.02 0.12 -0.04 1.41 1.29 1fenA1 LYS 85 H -0.49 0.59 -0.07 -0.55 8.42 7.90 1fenA1 LYS 85 HA -0.15 0.20 1.11 -0.75 4.32 4.72 1fenA1 LYS 85 HB2 -0.38 -0.05 0.14 -0.04 1.87 1.54 1fenA1 LYS 85 HB3 -0.46 0.01 -0.02 -0.04 1.79 1.28 1fenA1 LYS 85 HG2 -1.38 0.06 -0.18 -0.04 1.46 -0.08 1fenA1 LYS 85 HG3 -0.61 -0.14 -0.19 -0.04 1.46 0.48 1fenA1 LYS 85 HD2 -0.58 -0.05 -0.05 -0.04 1.69 0.96 1fenA1 LYS 85 HD3 -0.96 -0.01 -0.06 -0.04 1.68 0.61 1fenA1 LYS 85 HE2 -3.23 0.01 -0.11 -0.04 2.99 -0.38 1fenA1 LYS 85 HE3 -0.94 0.02 -0.12 -0.04 2.99 1.90 1fenA1 PHE 86 H 0.49 0.63 0.27 -0.55 8.34 9.18 1fenA1 PHE 86 HA 0.18 0.29 1.03 -0.75 4.62 5.36 1fenA1 PHE 86 HB2 0.40 0.03 -0.03 -0.04 3.15 3.50 1fenA1 PHE 86 HB3 0.39 -0.04 -0.04 -0.04 3.06 3.33 1fenA1 PHE 86 HD2 0.08 0.09 -0.33 -0.04 7.28 7.08 1fenA1 PHE 86 HE2 -0.20 -0.04 -0.12 -0.04 7.38 6.98 1fenA1 PHE 86 HZ 0.25 -0.02 -0.06 -0.04 7.32 7.45 1fenA1 LYS 87 H 0.38 0.45 0.28 -0.55 8.42 8.97 1fenA1 LYS 87 HA 0.25 0.08 0.66 -0.75 4.32 4.56 1fenA1 LYS 87 HB2 0.19 0.01 0.19 -0.04 1.87 2.22 1fenA1 LYS 87 HB3 0.15 0.01 -0.04 -0.04 1.79 1.87 1fenA1 LYS 87 HG2 0.15 0.02 -0.07 -0.04 1.46 1.52 1fenA1 LYS 87 HG3 0.12 -0.00 -0.03 -0.04 1.46 1.50 1fenA1 LYS 87 HD2 0.19 0.03 -0.05 -0.04 1.69 1.81 1fenA1 LYS 87 HD3 0.17 -0.01 -0.10 -0.04 1.68 1.70 1fenA1 LYS 87 HE2 0.10 -0.00 -0.05 -0.04 2.99 3.00 1fenA1 LYS 87 HE3 0.11 0.00 -0.09 -0.04 2.99 2.97 1fenA1 MET 88 H 0.21 0.66 0.14 -0.55 8.47 8.94 1fenA1 MET 88 HA -0.12 0.33 1.22 -0.75 4.52 5.19 1fenA1 MET 88 HB2 0.05 -0.05 -0.15 -0.04 2.15 1.96 1fenA1 MET 88 HB3 0.16 0.07 0.08 -0.04 2.03 2.30 1fenA1 MET 88 HG2 -0.09 0.00 -0.52 -0.04 2.63 1.98 1fenA1 MET 88 HG3 -1.03 0.02 -0.24 -0.04 2.56 1.27 1fenA1 MET 88 HE3 0.07 -0.01 -0.20 -0.04 2.10 1.92 1fenA1 LYS 89 H -0.03 0.51 0.36 -0.55 8.42 8.70 1fenA1 LYS 89 HA 0.10 0.19 0.92 -0.75 4.32 4.78 1fenA1 LYS 89 HB2 0.09 -0.03 0.11 -0.04 1.87 2.00 1fenA1 LYS 89 HB3 0.23 -0.08 0.19 -0.04 1.79 2.09 1fenA1 LYS 89 HG2 0.19 0.06 -0.00 -0.04 1.46 1.66 1fenA1 LYS 89 HG3 0.04 0.02 0.09 -0.04 1.46 1.58 1fenA1 LYS 89 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 1fenA1 LYS 89 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1fenA1 LYS 89 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.91 1fenA1 LYS 89 HE3 -0.27 0.02 -0.05 -0.04 2.99 2.65 1fenA1 TYR 90 H -0.18 0.59 0.43 -0.55 8.29 8.58 1fenA1 TYR 90 HA -0.18 0.28 1.18 -0.75 4.56 5.08 1fenA1 TYR 90 HB2 -0.16 0.03 0.04 -0.04 3.06 2.92 1fenA1 TYR 90 HB3 -0.13 -0.05 -0.26 -0.04 2.98 2.50 1fenA1 TYR 90 HD2 0.02 0.10 -0.28 -0.04 7.15 6.95 1fenA1 TYR 90 HE2 0.08 -0.02 -0.47 -0.04 6.85 6.40 1fenA1 TRP 91 H -0.33 0.63 0.44 -0.55 7.97 8.16 1fenA1 TRP 91 HA -0.07 0.21 0.65 -0.75 4.62 4.66 1fenA1 TRP 91 HB2 -0.07 0.03 0.12 -0.04 3.23 3.27 1fenA1 TRP 91 HB3 -0.11 0.06 -0.10 -0.04 3.23 3.04 1fenA1 TRP 91 HD1 -0.05 0.29 -0.27 -0.04 7.22 7.15 1fenA1 TRP 91 HE1 -0.04 -0.03 -0.13 -0.04 10.20 9.96 1fenA1 TRP 91 HE3 -0.09 -0.03 -0.47 -0.04 7.59 6.96 1fenA1 TRP 91 HZ2 -0.03 -0.02 -0.10 -0.04 7.44 7.25 1fenA1 TRP 91 HZ3 -0.07 -0.01 -0.15 -0.04 7.13 6.86 1fenA1 TRP 91 HH2 -0.05 -0.03 -0.11 -0.04 7.19 6.97 1fenA1 GLY 92 H 0.15 0.24 0.09 -0.55 8.43 8.37 1fenA1 GLY 92 HA2 -0.08 0.25 1.24 -0.51 4.01 4.91 1fenA1 GLY 92 HA3 -0.04 -0.06 0.40 -0.51 4.01 3.81 1fenA1 VAL 93 H -0.06 0.45 0.34 -0.55 8.24 8.42 1fenA1 VAL 93 HA 0.08 0.12 0.50 -0.75 4.13 4.07 1fenA1 VAL 93 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1fenA1 VAL 93 HG13 -0.03 0.04 -0.01 -0.04 0.97 0.93 1fenA1 VAL 93 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.83 1fenA1 ALA 94 H -0.15 0.05 -0.01 -0.55 8.40 7.74 1fenA1 ALA 94 HA -0.13 0.15 0.76 -0.75 4.34 4.38 1fenA1 ALA 94 HB3 -0.54 -0.00 0.09 -0.04 1.41 0.91 1fenA1 SER 95 H -0.06 0.16 0.12 -0.55 8.46 8.14 1fenA1 SER 95 HA -0.03 0.17 0.31 -0.75 4.49 4.18 1fenA1 SER 95 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 1fenA1 SER 95 HB3 0.01 0.02 0.12 -0.04 3.93 4.05 1fenA1 PHE 96 H -0.33 -0.02 -0.35 -0.55 8.34 7.09 1fenA1 PHE 96 HA 0.04 0.19 0.55 -0.75 4.62 4.66 1fenA1 PHE 96 HB2 0.05 -0.00 0.06 -0.04 3.15 3.22 1fenA1 PHE 96 HB3 0.06 -0.01 0.03 -0.04 3.06 3.09 1fenA1 PHE 96 HD2 0.07 0.00 -0.18 -0.04 7.28 7.13 1fenA1 PHE 96 HE2 0.09 0.01 -0.07 -0.04 7.38 7.36 1fenA1 PHE 96 HZ 0.09 0.03 -0.04 -0.04 7.32 7.35 1fenA1 LEU 97 H -0.32 0.37 -0.33 -0.55 8.37 7.55 1fenA1 LEU 97 HA 0.10 0.02 0.56 -0.75 4.35 4.28 1fenA1 LEU 97 HB2 -0.08 0.03 0.08 -0.04 1.64 1.62 1fenA1 LEU 97 HB3 0.00 0.02 -0.02 -0.04 1.64 1.61 1fenA1 LEU 97 HG -0.65 -0.10 -0.04 -0.04 1.64 0.81 1fenA1 LEU 97 HD13 -0.13 -0.03 0.08 -0.04 0.93 0.80 1fenA1 LEU 97 HD23 0.15 0.01 -0.13 -0.04 0.89 0.89 1fenA1 GLN 98 H 0.11 0.03 0.08 -0.55 8.47 8.15 1fenA1 GLN 98 HA 0.09 0.03 0.36 -0.75 4.36 4.08 1fenA1 GLN 98 HB2 0.14 -0.03 0.07 -0.04 2.15 2.29 1fenA1 GLN 98 HB3 0.26 -0.03 -0.09 -0.04 2.02 2.11 1fenA1 GLN 98 HG2 0.24 0.07 -0.22 -0.04 2.40 2.44 1fenA1 GLN 98 HG3 0.13 -0.01 0.04 -0.04 2.39 2.50 1fenA1 GLN 98 HE21 0.13 0.24 0.02 -0.04 6.97 7.31 1fenA1 GLN 98 HE22 0.11 -0.09 0.01 -0.04 7.69 7.69 1fenA1 LYS 99 H 0.02 0.20 0.25 -0.55 8.42 8.33 1fenA1 LYS 99 HA -0.22 0.28 0.98 -0.75 4.32 4.61 1fenA1 LYS 99 HB2 -0.08 -0.06 0.02 -0.04 1.87 1.71 1fenA1 LYS 99 HB3 -0.05 0.11 0.26 -0.04 1.79 2.07 1fenA1 LYS 99 HG2 0.05 0.05 -0.02 -0.04 1.46 1.50 1fenA1 LYS 99 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 1fenA1 LYS 99 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 1fenA1 LYS 99 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.63 1fenA1 LYS 99 HE2 0.00 0.10 0.03 -0.04 2.99 3.08 1fenA1 LYS 99 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1fenA1 GLY 100 H -0.90 0.52 0.35 -0.55 8.43 7.86 1fenA1 GLY 100 HA2 -0.13 0.05 0.45 -0.51 4.01 3.87 1fenA1 GLY 100 HA3 -0.13 0.06 0.38 -0.51 4.01 3.81 1fenA1 ASN 101 H 0.10 0.29 0.22 -0.55 8.53 8.59 1fenA1 ASN 101 HA 0.15 0.38 0.97 -0.75 4.76 5.50 1fenA1 ASN 101 HB2 0.05 -0.06 0.06 -0.04 2.88 2.89 1fenA1 ASN 101 HB3 0.09 -0.01 -0.05 -0.04 2.79 2.78 1fenA1 ASN 101 HD21 0.07 -0.02 -0.14 -0.04 7.03 6.90 1fenA1 ASN 101 HD22 0.10 -0.03 -0.18 -0.04 7.74 7.60 1fenA1 ASP 102 H 0.25 0.53 0.29 -0.55 8.40 8.92 1fenA1 ASP 102 HA 0.14 0.19 1.04 -0.75 4.63 5.25 1fenA1 ASP 102 HB2 0.25 -0.03 -0.03 -0.04 2.71 2.86 1fenA1 ASP 102 HB3 0.13 0.21 -0.11 -0.04 2.70 2.89 1fenA1 ASP 103 H 0.02 0.13 0.19 -0.55 8.40 8.19 1fenA1 ASP 103 HA 0.22 0.11 0.54 -0.75 4.63 4.75 1fenA1 ASP 103 HB2 -0.27 -0.08 0.14 -0.04 2.71 2.46 1fenA1 ASP 103 HB3 -0.09 0.01 0.06 -0.04 2.70 2.64 1fenA1 HIS 104 H 0.50 0.61 0.30 -0.55 8.41 9.27 1fenA1 HIS 104 HA 0.14 0.15 0.74 -0.75 4.63 4.91 1fenA1 HIS 104 HB2 0.39 0.08 -0.23 -0.04 3.26 3.46 1fenA1 HIS 104 HB3 0.56 -0.09 0.01 -0.04 3.20 3.64 1fenA1 HIS 104 HD2 0.12 -0.03 -0.38 -0.04 6.97 6.64 1fenA1 HIS 104 HE1 0.51 -0.02 -0.18 -0.04 7.75 8.01 1fenA1 TRP 105 H 0.09 0.71 0.34 -0.55 7.97 8.55 1fenA1 TRP 105 HA 0.03 0.32 1.27 -0.75 4.62 5.49 1fenA1 TRP 105 HB2 0.13 -0.00 0.07 -0.04 3.23 3.39 1fenA1 TRP 105 HB3 0.02 0.05 -0.11 -0.04 3.23 3.14 1fenA1 TRP 105 HD1 0.10 -0.04 -0.64 -0.04 7.22 6.59 1fenA1 TRP 105 HE1 0.06 -0.01 -0.07 -0.04 10.20 10.13 1fenA1 TRP 105 HE3 0.14 0.04 -0.15 -0.04 7.59 7.58 1fenA1 TRP 105 HZ2 0.03 -0.03 -0.07 -0.04 7.44 7.33 1fenA1 TRP 105 HZ3 0.06 0.19 -0.06 -0.04 7.13 7.28 1fenA1 TRP 105 HH2 -0.01 -0.04 -0.19 -0.04 7.19 6.91 1fenA1 ILE 106 H -0.09 0.61 0.28 -0.55 8.25 8.51 1fenA1 ILE 106 HA -0.10 0.15 0.92 -0.75 4.18 4.39 1fenA1 ILE 106 HB -0.68 -0.04 0.19 -0.04 1.89 1.32 1fenA1 ILE 106 HG12 -0.39 0.06 -0.12 -0.04 1.49 1.00 1fenA1 ILE 106 HG13 -1.45 -0.01 -0.08 -0.04 1.21 -0.38 1fenA1 ILE 106 HG23 -0.30 -0.02 -0.19 -0.04 0.93 0.38 1fenA1 ILE 106 HD13 -0.34 0.01 -0.17 -0.04 0.88 0.35 1fenA1 ILE 107 H 0.03 0.49 0.24 -0.55 8.25 8.47 1fenA1 ILE 107 HA 0.02 0.11 0.49 -0.75 4.18 4.05 1fenA1 ILE 107 HB 0.04 -0.07 0.02 -0.04 1.89 1.84 1fenA1 ILE 107 HG12 0.14 -0.00 -0.29 -0.04 1.49 1.30 1fenA1 ILE 107 HG13 0.00 0.02 -0.19 -0.04 1.21 1.00 1fenA1 ILE 107 HG23 -0.03 0.04 -0.15 -0.04 0.93 0.74 1fenA1 ILE 107 HD13 0.20 0.01 -0.23 -0.04 0.88 0.82 1fenA1 ASP 108 H -0.00 0.33 0.23 -0.55 8.40 8.41 1fenA1 ASP 108 HA -0.03 0.18 0.65 -0.75 4.63 4.67 1fenA1 ASP 108 HB2 0.08 0.07 -0.27 -0.04 2.71 2.55 1fenA1 ASP 108 HB3 0.32 -0.08 -0.16 -0.04 2.70 2.74 1fenA1 THR 109 H -0.21 0.33 0.15 -0.55 8.28 8.00 1fenA1 THR 109 HA -1.13 0.17 0.49 -0.75 4.39 3.16 1fenA1 THR 109 HB -0.24 0.12 0.07 -0.04 4.32 4.23 1fenA1 THR 109 HG23 -0.44 0.01 -0.19 -0.04 1.22 0.56 1fenA1 ASP 110 H -0.66 0.34 0.27 -0.55 8.40 7.80 1fenA1 ASP 110 HA -0.12 0.32 1.00 -0.75 4.63 5.07 1fenA1 ASP 110 HB2 0.11 0.09 0.22 -0.04 2.71 3.08 1fenA1 ASP 110 HB3 0.17 0.04 0.05 -0.04 2.70 2.92 1fenA1 TYR 111 H -0.23 0.09 -0.00 -0.55 8.29 7.60 1fenA1 TYR 111 HA 0.35 0.09 0.27 -0.75 4.56 4.51 1fenA1 TYR 111 HB2 0.05 0.14 0.08 -0.04 3.06 3.30 1fenA1 TYR 111 HB3 0.07 0.22 -0.00 -0.04 2.98 3.23 1fenA1 TYR 111 HD2 0.13 0.11 -0.34 -0.04 7.15 7.01 1fenA1 TYR 111 HE2 -0.14 0.05 -0.07 -0.04 6.85 6.65 1fenA1 GLU 112 H 0.16 0.17 -0.80 -0.55 8.60 7.59 1fenA1 GLU 112 HA -0.01 0.31 0.88 -0.75 4.29 4.72 1fenA1 GLU 112 HB2 0.10 -0.05 0.06 -0.04 2.09 2.16 1fenA1 GLU 112 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1fenA1 GLU 112 HG2 0.05 0.10 -0.08 -0.04 2.34 2.36 1fenA1 GLU 112 HG3 0.12 0.11 0.04 -0.04 2.34 2.57 1fenA1 THR 113 H 0.20 -0.13 -0.03 -0.55 8.28 7.78 1fenA1 THR 113 HA 0.21 0.23 1.02 -0.75 4.39 5.10 1fenA1 THR 113 HB 0.35 -0.11 0.14 -0.04 4.32 4.66 1fenA1 THR 113 HG23 0.25 0.01 -0.05 -0.04 1.22 1.39 1fenA1 PHE 114 H 0.27 -0.04 0.18 -0.55 8.34 8.20 1fenA1 PHE 114 HA 0.52 0.39 0.83 -0.75 4.62 5.60 1fenA1 PHE 114 HB2 -0.34 0.15 0.10 -0.04 3.15 3.02 1fenA1 PHE 114 HB3 -0.42 -0.07 -0.14 -0.04 3.06 2.39 1fenA1 PHE 114 HD2 -0.09 0.00 -0.16 -0.04 7.28 7.00 1fenA1 PHE 114 HE2 -0.06 0.04 -0.21 -0.04 7.38 7.11 1fenA1 PHE 114 HZ -0.06 0.06 -0.19 -0.04 7.32 7.09 1fenA1 ALA 115 H 0.25 0.60 0.28 -0.55 8.40 8.99 1fenA1 ALA 115 HA -0.36 0.23 0.79 -0.75 4.34 4.25 1fenA1 ALA 115 HB3 -0.49 0.01 -0.05 -0.04 1.41 0.84 1fenA1 VAL 116 H 0.01 0.66 0.36 -0.55 8.24 8.72 1fenA1 VAL 116 HA 0.14 0.25 0.98 -0.75 4.13 4.75 1fenA1 VAL 116 HB 0.09 -0.16 0.17 -0.04 2.12 2.18 1fenA1 VAL 116 HG13 0.08 0.03 -0.09 -0.04 0.97 0.95 1fenA1 VAL 116 HG23 0.16 -0.01 -0.13 -0.04 0.95 0.93 1fenA1 GLN 117 H 0.17 0.67 0.38 -0.55 8.47 9.14 1fenA1 GLN 117 HA 0.07 0.26 1.11 -0.75 4.36 5.05 1fenA1 GLN 117 HB2 0.24 -0.01 -0.04 -0.04 2.15 2.30 1fenA1 GLN 117 HB3 0.36 -0.07 0.06 -0.04 2.02 2.33 1fenA1 GLN 117 HG2 -0.28 0.01 0.18 -0.04 2.40 2.26 1fenA1 GLN 117 HG3 -0.49 -0.00 -0.09 -0.04 2.39 1.76 1fenA1 GLN 117 HE21 -0.00 0.00 -0.25 -0.04 6.97 6.68 1fenA1 GLN 117 HE22 -0.34 0.03 -0.13 -0.04 7.69 7.20 1fenA1 TYR 118 H 0.00 0.45 0.36 -0.55 8.29 8.55 1fenA1 TYR 118 HA -0.17 0.23 0.87 -0.75 4.56 4.74 1fenA1 TYR 118 HB2 -0.02 0.08 -0.20 -0.04 3.06 2.88 1fenA1 TYR 118 HB3 0.04 -0.05 -0.09 -0.04 2.98 2.84 1fenA1 TYR 118 HD2 -0.28 -0.02 -0.14 -0.04 7.15 6.67 1fenA1 TYR 118 HE2 -0.24 -0.00 -0.10 -0.04 6.85 6.47 1fenA1 SER 119 H -1.20 0.62 0.32 -0.55 8.46 7.66 1fenA1 SER 119 HA -0.81 0.07 0.69 -0.75 4.49 3.69 1fenA1 SER 119 HB2 -0.97 -0.08 -0.09 -0.04 3.95 2.76 1fenA1 SER 119 HB3 -0.46 0.23 0.06 -0.04 3.93 3.72 1fenA1 CYS 120 H -0.69 0.21 0.12 -0.55 8.50 7.59 1fenA1 CYS 120 HA -0.42 0.17 0.87 -0.75 4.58 4.44 1fenA1 CYS 120 HB2 -0.15 0.05 0.02 -0.04 2.97 2.85 1fenA1 CYS 120 HB3 -0.34 0.00 0.13 -0.04 2.97 2.72 1fenA1 ARG 121 H -0.18 0.94 0.41 -0.55 8.46 9.08 1fenA1 ARG 121 HA -0.09 0.14 0.85 -0.75 4.34 4.49 1fenA1 ARG 121 HB2 -0.04 0.00 0.03 -0.04 1.90 1.85 1fenA1 ARG 121 HB3 0.00 -0.01 0.14 -0.04 1.80 1.89 1fenA1 ARG 121 HG2 -0.08 -0.06 -0.14 -0.04 1.67 1.34 1fenA1 ARG 121 HG3 0.00 0.02 -0.07 -0.04 1.67 1.58 1fenA1 ARG 121 HD2 0.11 -0.00 0.01 -0.04 3.22 3.30 1fenA1 ARG 121 HD3 0.23 -0.01 -0.08 -0.04 3.22 3.32 1fenA1 LEU 122 H -0.09 0.13 0.02 -0.55 8.37 7.88 1fenA1 LEU 122 HA -0.03 0.11 0.65 -0.75 4.35 4.32 1fenA1 LEU 122 HB2 -0.02 0.15 -0.09 -0.04 1.64 1.64 1fenA1 LEU 122 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 1fenA1 LEU 122 HG -0.02 0.02 -0.50 -0.04 1.64 1.09 1fenA1 LEU 122 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.92 1fenA1 LEU 122 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 1fenA1 LEU 123 H -0.03 0.20 0.11 -0.55 8.37 8.11 1fenA1 LEU 123 HA -0.04 0.11 0.69 -0.75 4.35 4.35 1fenA1 LEU 123 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 1fenA1 LEU 123 HB3 -0.02 0.11 -0.04 -0.04 1.64 1.65 1fenA1 LEU 123 HG -0.03 0.03 -0.00 -0.04 1.64 1.60 1fenA1 LEU 123 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 1fenA1 LEU 123 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1fenA1 ASN 124 H -0.02 0.63 0.26 -0.55 8.53 8.86 1fenA1 ASN 124 HA -0.01 0.16 0.54 -0.75 4.76 4.69 1fenA1 ASN 124 HB2 -0.01 -0.03 0.03 -0.04 2.88 2.83 1fenA1 ASN 124 HB3 -0.01 -0.16 0.11 -0.04 2.79 2.69 1fenA1 ASN 124 HD21 -0.01 0.13 -0.22 -0.04 7.03 6.89 1fenA1 ASN 124 HD22 -0.01 -0.07 -0.38 -0.04 7.74 7.24 1fenA1 LEU 125 H -0.01 0.17 0.17 -0.55 8.37 8.15 1fenA1 LEU 125 HA -0.01 0.15 0.40 -0.75 4.35 4.14 1fenA1 LEU 125 HB2 -0.01 -0.03 0.14 -0.04 1.64 1.70 1fenA1 LEU 125 HB3 -0.01 0.05 0.03 -0.04 1.64 1.67 1fenA1 LEU 125 HG -0.00 0.02 0.05 -0.04 1.64 1.66 1fenA1 LEU 125 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 1fenA1 LEU 125 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 1fenA1 ASP 126 H -0.01 -0.01 -0.25 -0.55 8.40 7.58 1fenA1 ASP 126 HA -0.01 0.21 0.61 -0.75 4.63 4.69 1fenA1 ASP 126 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1fenA1 ASP 126 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 1fenA1 GLY 127 H -0.02 0.38 -0.43 -0.55 8.43 7.82 1fenA1 GLY 127 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 1fenA1 GLY 127 HA3 -0.03 0.20 0.82 -0.51 4.01 4.48 1fenA1 THR 128 H -0.02 -0.07 -0.25 -0.55 8.28 7.39 1fenA1 THR 128 HA -0.06 0.30 0.67 -0.75 4.39 4.54 1fenA1 THR 128 HB 0.01 0.12 0.12 -0.04 4.32 4.53 1fenA1 THR 128 HG23 -0.00 0.01 -0.19 -0.04 1.22 1.00 1fenA1 CYS 129 H 0.03 0.31 0.19 -0.55 8.50 8.48 1fenA1 CYS 129 HA -0.02 0.12 1.07 -0.75 4.58 4.99 1fenA1 CYS 129 HB2 0.01 -0.02 0.01 -0.04 2.97 2.92 1fenA1 CYS 129 HB3 0.13 0.12 0.10 -0.04 2.97 3.28 1fenA1 ALA 130 H -0.03 0.70 0.41 -0.55 8.40 8.93 1fenA1 ALA 130 HA -0.02 0.17 0.78 -0.75 4.34 4.52 1fenA1 ALA 130 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.29 1fenA1 ASP 131 H -0.06 0.11 0.04 -0.55 8.40 7.94 1fenA1 ASP 131 HA -0.07 0.20 0.69 -0.75 4.63 4.69 1fenA1 ASP 131 HB2 -0.05 0.12 -0.10 -0.04 2.71 2.64 1fenA1 ASP 131 HB3 -0.06 -0.13 0.10 -0.04 2.70 2.58 1fenA1 SER 132 H -0.12 0.31 0.12 -0.55 8.46 8.22 1fenA1 SER 132 HA -0.34 0.22 1.28 -0.75 4.49 4.90 1fenA1 SER 132 HB2 -0.45 0.06 0.07 -0.04 3.95 3.58 1fenA1 SER 132 HB3 -0.16 -0.14 -0.07 -0.04 3.93 3.51 1fenA1 TYR 133 H -0.64 0.58 0.39 -0.55 8.29 8.07 1fenA1 TYR 133 HA -0.43 0.37 0.65 -0.75 4.56 4.40 1fenA1 TYR 133 HB2 -0.67 0.07 0.17 -0.04 3.06 2.60 1fenA1 TYR 133 HB3 -0.69 0.03 0.00 -0.04 2.98 2.28 1fenA1 TYR 133 HD2 -0.23 -0.02 -0.24 -0.04 7.15 6.63 1fenA1 TYR 133 HE2 0.15 -0.02 -0.16 -0.04 6.85 6.78 1fenA1 SER 134 H -0.27 0.48 0.30 -0.55 8.46 8.42 1fenA1 SER 134 HA -0.05 0.11 0.66 -0.75 4.49 4.46 1fenA1 SER 134 HB2 0.06 0.01 -0.10 -0.04 3.95 3.88 1fenA1 SER 134 HB3 -0.18 -0.06 0.02 -0.04 3.93 3.66 1fenA1 PHE 135 H 0.19 0.20 0.16 -0.55 8.34 8.34 1fenA1 PHE 135 HA 0.03 0.32 1.24 -0.75 4.62 5.45 1fenA1 PHE 135 HB2 -0.33 -0.08 -0.05 -0.04 3.15 2.65 1fenA1 PHE 135 HB3 -0.99 0.04 -0.17 -0.04 3.06 1.89 1fenA1 PHE 135 HD2 0.11 0.03 -0.10 -0.04 7.28 7.29 1fenA1 PHE 135 HE2 0.18 0.02 -0.16 -0.04 7.38 7.38 1fenA1 PHE 135 HZ -0.25 -0.02 -0.13 -0.04 7.32 6.87 1fenA1 VAL 136 H 0.12 0.61 0.30 -0.55 8.24 8.72 1fenA1 VAL 136 HA 0.14 0.24 1.12 -0.75 4.13 4.88 1fenA1 VAL 136 HB 0.17 -0.11 0.19 -0.04 2.12 2.32 1fenA1 VAL 136 HG13 0.37 0.02 -0.03 -0.04 0.97 1.29 1fenA1 VAL 136 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 1fenA1 PHE 137 H 0.28 0.62 0.28 -0.55 8.34 8.97 1fenA1 PHE 137 HA 0.32 0.23 0.89 -0.75 4.62 5.31 1fenA1 PHE 137 HB2 -0.20 -0.06 -0.09 -0.04 3.15 2.76 1fenA1 PHE 137 HB3 0.43 0.05 -0.16 -0.04 3.06 3.34 1fenA1 PHE 137 HD2 0.06 0.01 -0.48 -0.04 7.28 6.82 1fenA1 PHE 137 HE2 0.01 -0.01 -0.20 -0.04 7.38 7.15 1fenA1 PHE 137 HZ -0.29 0.01 -0.19 -0.04 7.32 6.80 1fenA1 ALA 138 H 0.68 0.54 0.29 -0.55 8.40 9.36 1fenA1 ALA 138 HA 0.82 0.25 0.92 -0.75 4.34 5.58 1fenA1 ALA 138 HB3 0.26 -0.00 0.04 -0.04 1.41 1.66 1fenA1 ARG 139 H 0.31 0.42 0.23 -0.55 8.46 8.86 1fenA1 ARG 139 HA -0.26 0.22 0.68 -0.75 4.34 4.22 1fenA1 ARG 139 HB2 -0.12 -0.08 -0.09 -0.04 1.90 1.58 1fenA1 ARG 139 HB3 -0.08 -0.01 0.02 -0.04 1.80 1.70 1fenA1 ARG 139 HG2 -0.30 -0.02 0.06 -0.04 1.67 1.36 1fenA1 ARG 139 HG3 -0.57 0.10 0.14 -0.04 1.67 1.30 1fenA1 ARG 139 HD2 -1.58 -0.22 -0.34 -0.04 3.22 1.04 1fenA1 ARG 139 HD3 -0.51 0.14 0.03 -0.04 3.22 2.84 1fenA1 ASP 140 H 0.14 0.08 0.10 -0.55 8.40 8.17 1fenA1 ASP 140 HA -0.04 0.26 0.90 -0.75 4.63 5.00 1fenA1 ASP 140 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 1fenA1 ASP 140 HB3 0.03 0.10 0.18 -0.04 2.70 2.96 1fenA1 PRO 141 HA -0.41 0.12 0.38 -0.51 4.44 4.01 1fenA1 PRO 141 HB2 -0.38 0.04 0.04 -0.04 2.28 1.94 1fenA1 PRO 141 HB3 -0.98 0.04 0.09 -0.04 2.02 1.13 1fenA1 PRO 141 HG2 -0.28 0.02 0.04 -0.04 2.03 1.77 1fenA1 PRO 141 HG3 -0.57 0.09 0.07 -0.04 2.03 1.57 1fenA1 PRO 141 HD2 -0.20 0.05 0.24 -0.04 3.68 3.74 1fenA1 PRO 141 HD3 -0.45 0.26 0.20 -0.04 3.65 3.62 1fenA1 SER 142 H -0.12 0.01 -0.61 -0.55 8.46 7.19 1fenA1 SER 142 HA -0.09 0.16 0.66 -0.75 4.49 4.46 1fenA1 SER 142 HB2 -0.04 0.03 -0.06 -0.04 3.95 3.83 1fenA1 SER 142 HB3 -0.05 -0.01 0.08 -0.04 3.93 3.91 1fenA1 GLY 143 H -0.10 0.44 -0.21 -0.55 8.43 8.00 1fenA1 GLY 143 HA2 -0.38 0.02 0.27 -0.51 4.01 3.41 1fenA1 GLY 143 HA3 -0.21 0.16 0.71 -0.51 4.01 4.16 1fenA1 PHE 144 H -0.30 0.15 0.15 -0.55 8.34 7.79 1fenA1 PHE 144 HA 0.06 0.15 0.83 -0.75 4.62 4.91 1fenA1 PHE 144 HB2 0.01 0.11 -0.19 -0.04 3.15 3.04 1fenA1 PHE 144 HB3 0.02 -0.19 0.06 -0.04 3.06 2.90 1fenA1 PHE 144 HD2 0.08 0.02 -0.15 -0.04 7.28 7.19 1fenA1 PHE 144 HE2 0.16 0.08 0.02 -0.04 7.38 7.60 1fenA1 PHE 144 HZ 0.18 0.07 -0.15 -0.04 7.32 7.39 1fenA1 SER 145 H 0.18 0.03 0.16 -0.55 8.46 8.29 1fenA1 SER 145 HA 0.07 0.25 0.49 -0.75 4.49 4.55 1fenA1 SER 145 HB2 0.04 0.08 0.19 -0.04 3.95 4.22 1fenA1 SER 145 HB3 0.07 0.13 0.14 -0.04 3.93 4.23 1fenA1 PRO 146 HA 0.03 0.15 0.44 -0.51 4.44 4.56 1fenA1 PRO 146 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 1fenA1 PRO 146 HB3 0.01 0.09 0.10 -0.04 2.02 2.19 1fenA1 PRO 146 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 1fenA1 PRO 146 HG3 0.02 0.12 0.09 -0.04 2.03 2.21 1fenA1 PRO 146 HD2 0.03 0.09 0.27 -0.04 3.68 4.04 1fenA1 PRO 146 HD3 0.04 0.28 0.14 -0.04 3.65 4.06 1fenA1 GLU 147 H 0.01 0.13 -0.13 -0.55 8.60 8.07 1fenA1 GLU 147 HA -0.03 0.15 0.43 -0.75 4.29 4.09 1fenA1 GLU 147 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 1fenA1 GLU 147 HB3 -0.02 0.05 -0.00 -0.04 1.99 1.98 1fenA1 GLU 147 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1fenA1 GLU 147 HG3 -0.01 0.04 0.02 -0.04 2.34 2.36 1fenA1 VAL 148 H -0.03 0.07 -0.27 -0.55 8.24 7.47 1fenA1 VAL 148 HA -0.25 0.14 0.61 -0.75 4.13 3.87 1fenA1 VAL 148 HB -0.35 0.03 0.06 -0.04 2.12 1.82 1fenA1 VAL 148 HG13 0.00 -0.02 0.05 -0.04 0.97 0.96 1fenA1 VAL 148 HG23 -0.80 0.00 -0.11 -0.04 0.95 0.01 1fenA1 GLN 149 H -0.02 0.29 -0.43 -0.55 8.47 7.77 1fenA1 GLN 149 HA -0.02 0.04 0.34 -0.75 4.36 3.97 1fenA1 GLN 149 HB2 0.02 0.09 0.07 -0.04 2.15 2.28 1fenA1 GLN 149 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 1fenA1 GLN 149 HG2 0.29 -0.06 -0.08 -0.04 2.40 2.51 1fenA1 GLN 149 HG3 0.13 0.50 -0.03 -0.04 2.39 2.95 1fenA1 GLN 149 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.87 1fenA1 GLN 149 HE22 0.09 0.20 -0.19 -0.04 7.69 7.75 1fenA1 LYS 150 H -0.08 0.38 -0.36 -0.55 8.42 7.81 1fenA1 LYS 150 HA -0.06 0.04 0.42 -0.75 4.32 3.97 1fenA1 LYS 150 HB2 -0.04 0.11 0.14 -0.04 1.87 2.03 1fenA1 LYS 150 HB3 -0.07 0.13 0.14 -0.04 1.79 1.94 1fenA1 LYS 150 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.27 1fenA1 LYS 150 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.40 1fenA1 LYS 150 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1fenA1 LYS 150 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 1fenA1 LYS 150 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1fenA1 LYS 150 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1fenA1 ILE 151 H -0.19 0.27 -0.19 -0.55 8.25 7.59 1fenA1 ILE 151 HA -0.13 0.05 0.41 -0.75 4.18 3.75 1fenA1 ILE 151 HB -0.44 0.06 0.15 -0.04 1.89 1.62 1fenA1 ILE 151 HG12 -0.09 0.01 0.01 -0.04 1.49 1.38 1fenA1 ILE 151 HG13 -0.12 0.00 0.04 -0.04 1.21 1.09 1fenA1 ILE 151 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.52 1fenA1 ILE 151 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.70 1fenA1 VAL 152 H -0.38 0.61 -0.15 -0.55 8.24 7.77 1fenA1 VAL 152 HA -0.21 -0.03 0.32 -0.75 4.13 3.46 1fenA1 VAL 152 HB -0.21 0.08 0.08 -0.04 2.12 2.04 1fenA1 VAL 152 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.70 1fenA1 VAL 152 HG23 -0.64 0.02 -0.04 -0.04 0.95 0.25 1fenA1 ARG 153 H -0.12 0.58 -0.28 -0.55 8.46 8.09 1fenA1 ARG 153 HA -0.11 -0.02 0.40 -0.75 4.34 3.85 1fenA1 ARG 153 HB2 -0.06 0.09 0.10 -0.04 1.90 1.98 1fenA1 ARG 153 HB3 -0.05 -0.07 0.06 -0.04 1.80 1.69 1fenA1 ARG 153 HG2 -0.05 -0.07 0.01 -0.04 1.67 1.52 1fenA1 ARG 153 HG3 -0.06 0.18 0.06 -0.04 1.67 1.80 1fenA1 ARG 153 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1fenA1 ARG 153 HD3 -0.02 -0.02 -0.12 -0.04 3.22 3.02 1fenA1 GLN 154 H -0.10 0.51 -0.29 -0.55 8.47 8.05 1fenA1 GLN 154 HA -0.06 0.01 0.46 -0.75 4.36 4.02 1fenA1 GLN 154 HB2 -0.06 0.04 0.12 -0.04 2.15 2.21 1fenA1 GLN 154 HB3 -0.07 0.09 0.16 -0.04 2.02 2.17 1fenA1 GLN 154 HG2 -0.05 -0.02 -0.12 -0.04 2.40 2.17 1fenA1 GLN 154 HG3 -0.04 -0.03 0.04 -0.04 2.39 2.32 1fenA1 GLN 154 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1fenA1 GLN 154 HE22 -0.03 0.00 -0.06 -0.04 7.69 7.57 1fenA1 ARG 155 H -0.09 0.49 -0.08 -0.55 8.46 8.23 1fenA1 ARG 155 HA -0.08 0.04 0.37 -0.75 4.34 3.92 1fenA1 ARG 155 HB2 -0.05 0.07 0.01 -0.04 1.90 1.89 1fenA1 ARG 155 HB3 -0.04 -0.01 -0.05 -0.04 1.80 1.67 1fenA1 ARG 155 HG2 -0.06 0.18 -0.00 -0.04 1.67 1.75 1fenA1 ARG 155 HG3 0.03 -0.08 -0.13 -0.04 1.67 1.45 1fenA1 ARG 155 HD2 -0.01 0.06 -0.13 -0.04 3.22 3.10 1fenA1 ARG 155 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.02 1fenA1 GLN 156 H -0.10 0.48 -0.34 -0.55 8.47 7.96 1fenA1 GLN 156 HA -0.00 0.06 0.30 -0.75 4.36 3.97 1fenA1 GLN 156 HB2 -0.10 0.09 0.04 -0.04 2.15 2.14 1fenA1 GLN 156 HB3 0.00 -0.05 -0.17 -0.04 2.02 1.77 1fenA1 GLN 156 HG2 -0.47 -0.04 -0.10 -0.04 2.40 1.75 1fenA1 GLN 156 HG3 -0.23 0.46 0.05 -0.04 2.39 2.63 1fenA1 GLN 156 HE21 -0.53 -0.02 -0.14 -0.04 6.97 6.23 1fenA1 GLN 156 HE22 -0.93 -0.00 -0.15 -0.04 7.69 6.57 1fenA1 GLU 157 H -0.06 0.47 -0.32 -0.55 8.60 8.15 1fenA1 GLU 157 HA -0.03 -0.09 0.49 -0.75 4.29 3.91 1fenA1 GLU 157 HB2 -0.04 0.12 0.18 -0.04 2.09 2.32 1fenA1 GLU 157 HB3 -0.04 0.12 0.15 -0.04 1.99 2.18 1fenA1 GLU 157 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.28 1fenA1 GLU 157 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 1fenA1 GLU 158 H -0.10 0.49 -0.07 -0.55 8.60 8.38 1fenA1 GLU 158 HA -0.10 0.06 0.42 -0.75 4.29 3.91 1fenA1 GLU 158 HB2 -0.17 0.03 0.02 -0.04 2.09 1.92 1fenA1 GLU 158 HB3 -0.08 -0.04 0.11 -0.04 1.99 1.94 1fenA1 GLU 158 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.24 1fenA1 GLU 158 HG3 -0.09 0.08 0.14 -0.04 2.34 2.43 1fenA1 LEU 159 H -0.22 0.25 -0.65 -0.55 8.37 7.21 1fenA1 LEU 159 HA -1.34 0.14 0.63 -0.75 4.35 3.03 1fenA1 LEU 159 HB2 -0.15 -0.01 -0.02 -0.04 1.64 1.43 1fenA1 LEU 159 HB3 -0.45 -0.05 0.03 -0.04 1.64 1.13 1fenA1 LEU 159 HG -0.35 0.12 -0.12 -0.04 1.64 1.25 1fenA1 LEU 159 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.68 1fenA1 LEU 159 HD23 -0.90 -0.00 -0.10 -0.04 0.89 -0.15 1fenA1 CYS 160 H -0.14 0.37 -0.57 -0.55 8.50 7.61 1fenA1 CYS 160 HA -0.01 -0.02 0.34 -0.75 4.58 4.13 1fenA1 CYS 160 HB2 0.04 -0.07 0.07 -0.04 2.97 2.97 1fenA1 CYS 160 HB3 0.06 0.05 -0.29 -0.04 2.97 2.75 1fenA1 LEU 161 H -0.00 0.49 -0.01 -0.55 8.37 8.30 1fenA1 LEU 161 HA 0.02 0.23 0.77 -0.75 4.35 4.62 1fenA1 LEU 161 HB2 0.14 -0.00 -0.10 -0.04 1.64 1.64 1fenA1 LEU 161 HB3 0.04 -0.09 -0.00 -0.04 1.64 1.55 1fenA1 LEU 161 HG 0.04 0.22 -0.44 -0.04 1.64 1.43 1fenA1 LEU 161 HD13 0.06 -0.04 -0.15 -0.04 0.93 0.77 1fenA1 LEU 161 HD23 -0.01 0.06 -0.01 -0.04 0.89 0.90 1fenA1 ALA 162 H 0.03 0.07 -0.08 -0.55 8.40 7.88 1fenA1 ALA 162 HA 0.08 -0.04 0.26 -0.75 4.34 3.88 1fenA1 ALA 162 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1fenA1 ARG 163 H 0.07 0.07 0.14 -0.55 8.46 8.19 1fenA1 ARG 163 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 1fenA1 ARG 163 HB2 0.02 0.01 0.19 -0.04 1.90 2.08 1fenA1 ARG 163 HB3 0.02 -0.06 0.05 -0.04 1.80 1.77 1fenA1 ARG 163 HG2 0.02 0.23 -0.78 -0.04 1.67 1.10 1fenA1 ARG 163 HG3 0.02 0.02 -0.03 -0.04 1.67 1.64 1fenA1 ARG 163 HD2 0.01 0.02 -0.09 -0.04 3.22 3.11 1fenA1 ARG 163 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1fenA1 GLN 164 H 0.17 0.22 -0.32 -0.55 8.47 8.00 1fenA1 GLN 164 HA 0.02 0.35 1.37 -0.75 4.36 5.34 1fenA1 GLN 164 HB2 -0.10 -0.06 0.18 -0.04 2.15 2.13 1fenA1 GLN 164 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 1fenA1 GLN 164 HG2 0.01 0.06 -0.40 -0.04 2.40 2.03 1fenA1 GLN 164 HG3 0.01 0.26 -0.27 -0.04 2.39 2.35 1fenA1 GLN 164 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1fenA1 GLN 164 HE22 0.01 0.02 -0.15 -0.04 7.69 7.52 1fenA1 TYR 165 H 0.26 -0.00 -0.03 -0.55 8.29 7.96 1fenA1 TYR 165 HA -0.02 0.33 0.92 -0.75 4.56 5.04 1fenA1 TYR 165 HB2 0.01 -0.10 -0.04 -0.04 3.06 2.89 1fenA1 TYR 165 HB3 0.01 -0.02 -0.09 -0.04 2.98 2.84 1fenA1 TYR 165 HD2 -0.00 -0.09 -0.24 -0.04 7.15 6.78 1fenA1 TYR 165 HE2 -0.01 -0.02 -0.31 -0.04 6.85 6.47 1fenA1 ARG 166 H 0.10 0.63 0.43 -0.55 8.46 9.06 1fenA1 ARG 166 HA 0.07 0.13 0.98 -0.75 4.34 4.76 1fenA1 ARG 166 HB2 0.03 0.05 0.10 -0.04 1.90 2.05 1fenA1 ARG 166 HB3 0.03 0.02 -0.02 -0.04 1.80 1.78 1fenA1 ARG 166 HG2 -0.00 0.01 0.04 -0.04 1.67 1.68 1fenA1 ARG 166 HG3 0.04 -0.04 0.10 -0.04 1.67 1.73 1fenA1 ARG 166 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1fenA1 ARG 166 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1fenA1 LEU 167 H 0.05 0.08 0.18 -0.55 8.37 8.14 1fenA1 LEU 167 HA 0.07 0.15 0.63 -0.75 4.35 4.45 1fenA1 LEU 167 HB2 0.04 -0.06 0.18 -0.04 1.64 1.76 1fenA1 LEU 167 HB3 0.04 0.03 -0.06 -0.04 1.64 1.61 1fenA1 LEU 167 HG 0.03 0.07 0.07 -0.04 1.64 1.77 1fenA1 LEU 167 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 1fenA1 LEU 167 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1fenA1 ILE 168 H 0.09 0.62 0.27 -0.55 8.25 8.68 1fenA1 ILE 168 HA 0.03 0.19 0.93 -0.75 4.18 4.57 1fenA1 ILE 168 HB 0.12 0.12 -0.07 -0.04 1.89 2.02 1fenA1 ILE 168 HG12 0.09 0.13 -0.12 -0.04 1.49 1.55 1fenA1 ILE 168 HG13 0.12 -0.02 -0.33 -0.04 1.21 0.93 1fenA1 ILE 168 HG23 -0.11 -0.03 -0.14 -0.04 0.93 0.62 1fenA1 ILE 168 HD13 0.23 -0.05 -0.34 -0.04 0.88 0.69 1fenA1 PRO 169 HA 0.06 0.17 0.58 -0.51 4.44 4.74 1fenA1 PRO 169 HB2 -0.00 -0.07 -0.13 -0.04 2.28 2.04 1fenA1 PRO 169 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 1fenA1 PRO 169 HG2 -0.03 -0.04 0.06 -0.04 2.03 1.98 1fenA1 PRO 169 HG3 -0.00 0.07 0.04 -0.04 2.03 2.09 1fenA1 PRO 169 HD2 -0.01 0.14 0.28 -0.04 3.68 4.04 1fenA1 PRO 169 HD3 0.01 0.27 0.09 -0.04 3.65 3.97 1fenA1 HIS 170 H 0.14 0.29 0.15 -0.55 8.41 8.45 1fenA1 HIS 170 HA 0.07 0.00 0.89 -0.75 4.63 4.84 1fenA1 HIS 170 HB2 0.02 0.07 0.21 -0.04 3.26 3.53 1fenA1 HIS 170 HB3 0.05 -0.03 0.05 -0.04 3.20 3.23 1fenA1 HIS 170 HD2 0.05 0.10 0.00 -0.04 6.97 7.09 1fenA1 HIS 170 HE1 0.23 0.27 -0.12 -0.04 7.75 8.08 1fenA1 ASN 171 H 0.09 0.06 0.04 -0.55 8.53 8.17 1fenA1 ASN 171 HA 0.08 0.41 1.16 -0.75 4.76 5.66 1fenA1 ASN 171 HB2 0.06 0.06 0.21 -0.04 2.88 3.16 1fenA1 ASN 171 HB3 0.05 0.07 -0.06 -0.04 2.79 2.80 1fenA1 ASN 171 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 1fenA1 ASN 171 HD22 0.02 0.06 -0.08 -0.04 7.74 7.70 1fenA1 GLY 172 H 0.12 0.14 -0.08 -0.55 8.43 8.06 1fenA1 GLY 172 HA2 0.08 -0.01 0.28 -0.51 4.01 3.85 1fenA1 GLY 172 HA3 0.06 0.24 0.44 -0.51 4.01 4.23 1fenA1 TYR 173 H 0.19 -0.01 -0.37 -0.55 8.29 7.55 1fenA1 TYR 173 HA 0.02 0.14 0.26 -0.75 4.56 4.22 1fenA1 TYR 173 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.02 1fenA1 TYR 173 HB3 0.01 -0.02 -0.07 -0.04 2.98 2.86 1fenA1 TYR 173 HD2 0.01 0.00 -0.16 -0.04 7.15 6.97 1fenA1 TYR 173 HE2 0.02 -0.01 -0.19 -0.04 6.85 6.62 1fenA1 CYS 174 H 0.12 0.05 -0.43 -0.55 8.50 7.69 1fenA1 CYS 174 HA -0.08 0.21 0.86 -0.75 4.58 4.82 1fenA1 CYS 174 HB2 0.06 0.11 0.00 -0.04 2.97 3.10 1fenA1 CYS 174 HB3 0.03 -0.00 0.08 -0.04 2.97 3.04 1fenA1 ASP 175 H -0.02 0.56 -0.59 -0.55 8.40 7.80 1fenA1 ASP 175 HA -0.01 0.04 0.34 -0.75 4.63 4.25 1fenA1 ASP 175 HB2 -0.00 0.18 0.31 -0.04 2.71 3.16 1fenA1 ASP 175 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 1fenA1 GLY 176 H 0.04 0.08 0.07 -0.55 8.43 8.07 1fenA1 GLY 176 HA2 0.08 0.28 0.57 -0.51 4.01 4.43 1fenA1 GLY 176 HA3 0.10 -0.14 0.11 -0.51 4.01 3.57