============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 8 1.040 33.243 15.415 -9.162 -99.200 -91.000 TRP6 8 1.020 33.212 14.291 -7.080 -99.200 -91.000 HIS 13 0.900 38.237 27.146 -3.193 -99.200 -91.000 TRP 15 1.040 39.266 17.104 1.524 -99.200 -91.000 TRP6 15 1.020 37.688 16.464 3.164 -99.200 -91.000 HIS 25 0.900 39.188 21.477 9.171 -99.200 -91.000 PHE 34 1.000 32.397 9.956 18.537 -99.200 -91.000 HIS 37 0.900 22.836 11.846 15.148 -99.200 -91.000 PHE 44 1.000 34.650 5.472 16.371 -99.200 -91.000 PHE 47 1.000 37.572 6.974 20.361 -99.200 -91.000 HIS 49 0.900 37.347 5.258 28.038 -99.200 -91.000 HIS 82 0.900 36.074 8.420 -12.809 -99.200 -91.000 HIS 83 0.900 33.408 6.712 -5.281 -99.200 -91.000 HIS 94 0.900 34.442 1.625 8.189 -99.200 -91.000 HIS 98 0.900 35.858 -1.297 11.918 -99.200 -91.000 TYR 104 0.840 25.184 4.256 14.106 -99.200 -91.000 PHE 107 1.000 22.378 9.251 12.756 -99.200 -91.000 HIS 114 0.900 27.290 22.127 13.187 -99.200 -91.000 HIS 117 0.900 26.690 27.008 7.759 -99.200 -91.000 HIS 120 0.900 37.164 25.737 6.210 -99.200 -91.000 PHE 124 1.000 30.004 23.425 3.191 -99.200 -91.000 PHE 139 1.000 31.621 7.375 1.721 -99.200 -91.000 TYR 147 0.840 27.892 -1.042 4.683 -99.200 -91.000 TYR 152 0.840 26.030 -4.129 7.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lueA1 MET 0 HA -0.01 -0.07 0.19 -0.75 4.52 3.87 1lueA1 MET 0 HB2 -0.03 -0.04 -0.04 -0.04 2.15 2.01 1lueA1 MET 0 HB3 -0.01 -0.00 0.02 -0.04 2.03 1.99 1lueA1 MET 0 HG2 0.00 0.01 0.02 -0.04 2.63 2.62 1lueA1 MET 0 HG3 0.00 -0.02 -0.20 -0.04 2.56 2.30 1lueA1 MET 0 HE3 -0.04 -0.00 -0.04 -0.04 2.10 1.97 1lueA1 VAL 1 H -0.02 0.17 0.09 -0.55 8.24 7.93 1lueA1 VAL 1 HA 0.03 0.16 0.84 -0.75 4.13 4.40 1lueA1 VAL 1 HB 0.01 -0.07 0.01 -0.04 2.12 2.03 1lueA1 VAL 1 HG13 0.07 0.03 -0.09 -0.04 0.97 0.94 1lueA1 VAL 1 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 1lueA1 LEU 2 H 0.03 0.18 0.10 -0.55 8.37 8.14 1lueA1 LEU 2 HA -0.19 0.09 0.71 -0.75 4.35 4.20 1lueA1 LEU 2 HB2 -0.88 0.05 0.05 -0.04 1.64 0.82 1lueA1 LEU 2 HB3 -0.92 -0.01 0.01 -0.04 1.64 0.68 1lueA1 LEU 2 HG -0.42 -0.01 -0.06 -0.04 1.64 1.11 1lueA1 LEU 2 HD13 -0.28 0.01 -0.23 -0.04 0.93 0.38 1lueA1 LEU 2 HD23 -1.37 -0.01 -0.11 -0.04 0.89 -0.64 1lueA1 SER 3 H -0.13 0.05 0.19 -0.55 8.46 8.03 1lueA1 SER 3 HA 0.05 0.24 0.61 -0.75 4.49 4.63 1lueA1 SER 3 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 1lueA1 SER 3 HB3 -0.02 0.15 0.13 -0.04 3.93 4.16 1lueA1 GLU 4 H 0.10 0.22 0.18 -0.55 8.60 8.55 1lueA1 GLU 4 HA 0.31 0.17 0.44 -0.75 4.29 4.46 1lueA1 GLU 4 HB2 0.11 0.09 0.15 -0.04 2.09 2.40 1lueA1 GLU 4 HB3 0.08 -0.04 0.15 -0.04 1.99 2.13 1lueA1 GLU 4 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 1lueA1 GLU 4 HG3 0.09 -0.03 -0.19 -0.04 2.34 2.17 1lueA1 GLY 5 H 0.05 0.08 -0.11 -0.55 8.43 7.91 1lueA1 GLY 5 HA2 0.04 0.12 0.38 -0.51 4.01 4.05 1lueA1 GLY 5 HA3 0.02 0.07 0.26 -0.51 4.01 3.85 1lueA1 GLU 6 H -0.04 0.05 -0.33 -0.55 8.60 7.74 1lueA1 GLU 6 HA -0.07 0.07 0.48 -0.75 4.29 4.01 1lueA1 GLU 6 HB2 -0.27 0.04 0.16 -0.04 2.09 1.97 1lueA1 GLU 6 HB3 -0.31 0.07 0.05 -0.04 1.99 1.76 1lueA1 GLU 6 HG2 -0.11 0.05 0.04 -0.04 2.34 2.28 1lueA1 GLU 6 HG3 -0.09 -0.08 0.03 -0.04 2.34 2.17 1lueA1 TRP 7 H 0.04 0.48 -0.15 -0.55 7.97 7.79 1lueA1 TRP 7 HA 0.02 0.03 0.41 -0.75 4.62 4.32 1lueA1 TRP 7 HB2 0.01 0.08 0.16 -0.04 3.23 3.45 1lueA1 TRP 7 HB3 0.02 0.02 0.00 -0.04 3.23 3.23 1lueA1 TRP 7 HD1 0.01 -0.02 -0.24 -0.04 7.22 6.92 1lueA1 TRP 7 HE1 -0.03 0.08 -0.05 -0.04 10.20 10.16 1lueA1 TRP 7 HE3 -0.01 -0.05 0.08 -0.04 7.59 7.57 1lueA1 TRP 7 HZ2 -0.04 0.05 -0.26 -0.04 7.44 7.14 1lueA1 TRP 7 HZ3 -0.05 -0.01 0.06 -0.04 7.13 7.09 1lueA1 TRP 7 HH2 0.02 0.01 -0.02 -0.04 7.19 7.17 1lueA1 GLN 8 H 0.18 0.48 -0.26 -0.55 8.47 8.32 1lueA1 GLN 8 HA 0.16 0.04 0.42 -0.75 4.36 4.22 1lueA1 GLN 8 HB2 0.07 0.12 0.16 -0.04 2.15 2.46 1lueA1 GLN 8 HB3 0.07 -0.03 0.00 -0.04 2.02 2.02 1lueA1 GLN 8 HG2 0.12 0.19 0.04 -0.04 2.40 2.71 1lueA1 GLN 8 HG3 0.06 -0.05 -0.02 -0.04 2.39 2.34 1lueA1 GLN 8 HE21 0.07 0.02 -0.03 -0.04 6.97 6.99 1lueA1 GLN 8 HE22 0.11 0.01 -0.04 -0.04 7.69 7.72 1lueA1 LEU 9 H 0.08 0.38 -0.20 -0.55 8.37 8.07 1lueA1 LEU 9 HA 0.11 0.04 0.47 -0.75 4.35 4.22 1lueA1 LEU 9 HB2 0.02 0.12 0.17 -0.04 1.64 1.91 1lueA1 LEU 9 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 1lueA1 LEU 9 HG 0.01 0.19 0.07 -0.04 1.64 1.87 1lueA1 LEU 9 HD13 -0.02 -0.05 -0.18 -0.04 0.93 0.64 1lueA1 LEU 9 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 1lueA1 VAL 10 H 0.12 0.42 -0.20 -0.55 8.24 8.04 1lueA1 VAL 10 HA 0.19 0.04 0.45 -0.75 4.13 4.06 1lueA1 VAL 10 HB 0.27 0.13 0.18 -0.04 2.12 2.66 1lueA1 VAL 10 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.95 1lueA1 VAL 10 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 1lueA1 LEU 11 H 0.23 0.70 0.00 -0.55 8.37 8.76 1lueA1 LEU 11 HA 0.24 0.02 0.44 -0.75 4.35 4.29 1lueA1 LEU 11 HB2 0.17 0.06 0.09 -0.04 1.64 1.91 1lueA1 LEU 11 HB3 0.14 -0.04 0.04 -0.04 1.64 1.74 1lueA1 LEU 11 HG 0.25 0.11 0.06 -0.04 1.64 2.02 1lueA1 LEU 11 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1lueA1 LEU 11 HD23 0.04 0.00 -0.17 -0.04 0.89 0.72 1lueA1 HIS 12 H 0.25 0.43 -0.34 -0.55 8.41 8.20 1lueA1 HIS 12 HA 0.07 0.03 0.47 -0.75 4.63 4.45 1lueA1 HIS 12 HB2 0.07 0.07 0.14 -0.04 3.26 3.50 1lueA1 HIS 12 HB3 0.08 0.09 0.19 -0.04 3.20 3.51 1lueA1 HIS 12 HD2 0.06 0.04 -0.03 -0.04 6.97 6.99 1lueA1 HIS 12 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1lueA1 VAL 13 H 0.18 0.43 -0.08 -0.55 8.24 8.22 1lueA1 VAL 13 HA -0.20 0.06 0.55 -0.75 4.13 3.79 1lueA1 VAL 13 HB 0.20 0.20 0.17 -0.04 2.12 2.65 1lueA1 VAL 13 HG13 0.26 0.02 0.04 -0.04 0.97 1.26 1lueA1 VAL 13 HG23 -0.13 -0.04 -0.03 -0.04 0.95 0.71 1lueA1 TRP 14 H 0.25 0.44 -0.21 -0.55 7.97 7.90 1lueA1 TRP 14 HA -0.14 0.00 0.39 -0.75 4.62 4.12 1lueA1 TRP 14 HB2 0.00 0.16 0.10 -0.04 3.23 3.45 1lueA1 TRP 14 HB3 -0.02 0.08 0.05 -0.04 3.23 3.30 1lueA1 TRP 14 HD1 -0.04 0.04 -0.12 -0.04 7.22 7.06 1lueA1 TRP 14 HE1 -0.04 -0.01 -0.01 -0.04 10.20 10.10 1lueA1 TRP 14 HE3 -0.04 0.03 -0.04 -0.04 7.59 7.50 1lueA1 TRP 14 HZ2 -0.05 0.18 0.02 -0.04 7.44 7.55 1lueA1 TRP 14 HZ3 -0.05 0.00 -0.05 -0.04 7.13 6.99 1lueA1 TRP 14 HH2 -0.05 -0.02 -0.03 -0.04 7.19 7.05 1lueA1 ALA 15 H 0.02 0.46 -0.39 -0.55 8.40 7.95 1lueA1 ALA 15 HA -0.05 -0.00 0.38 -0.75 4.34 3.91 1lueA1 ALA 15 HB3 -0.05 0.06 0.10 -0.04 1.41 1.48 1lueA1 LYS 16 H -0.30 0.32 -0.43 -0.55 8.42 7.45 1lueA1 LYS 16 HA -0.19 0.05 0.48 -0.75 4.32 3.91 1lueA1 LYS 16 HB2 -0.73 0.16 0.11 -0.04 1.87 1.37 1lueA1 LYS 16 HB3 -0.28 -0.04 0.02 -0.04 1.79 1.45 1lueA1 LYS 16 HG2 -0.37 0.20 0.13 -0.04 1.46 1.38 1lueA1 LYS 16 HG3 -0.24 -0.05 0.03 -0.04 1.46 1.16 1lueA1 LYS 16 HD2 -0.08 -0.02 0.00 -0.04 1.69 1.54 1lueA1 LYS 16 HD3 -0.16 -0.02 -0.12 -0.04 1.68 1.35 1lueA1 LYS 16 HE2 -0.39 0.09 -0.01 -0.04 2.99 2.65 1lueA1 LYS 16 HE3 -0.13 -0.04 -0.02 -0.04 2.99 2.76 1lueA1 VAL 17 H -0.61 0.40 -0.11 -0.55 8.24 7.37 1lueA1 VAL 17 HA -1.18 0.02 0.37 -0.75 4.13 2.59 1lueA1 VAL 17 HB -1.44 0.18 0.16 -0.04 2.12 0.97 1lueA1 VAL 17 HG13 -1.24 -0.03 -0.16 -0.04 0.97 -0.50 1lueA1 VAL 17 HG23 -0.70 0.03 -0.01 -0.04 0.95 0.24 1lueA1 GLU 18 H -0.52 0.52 -0.34 -0.55 8.60 7.71 1lueA1 GLU 18 HA -0.29 -0.05 0.32 -0.75 4.29 3.51 1lueA1 GLU 18 HB2 -0.17 0.19 0.07 -0.04 2.09 2.14 1lueA1 GLU 18 HB3 -0.09 -0.06 0.06 -0.04 1.99 1.86 1lueA1 GLU 18 HG2 -0.12 -0.08 -0.01 -0.04 2.34 2.09 1lueA1 GLU 18 HG3 -0.49 0.15 -0.01 -0.04 2.34 1.96 1lueA1 ALA 19 H -0.19 0.45 -0.68 -0.55 8.40 7.42 1lueA1 ALA 19 HA -0.06 0.03 0.48 -0.75 4.34 4.04 1lueA1 ALA 19 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1lueA1 ASP 20 H -0.09 0.52 -0.40 -0.55 8.40 7.88 1lueA1 ASP 20 HA -0.00 0.08 0.63 -0.75 4.63 4.58 1lueA1 ASP 20 HB2 0.03 0.13 -0.15 -0.04 2.71 2.67 1lueA1 ASP 20 HB3 0.15 0.06 0.10 -0.04 2.70 2.97 1lueA1 VAL 21 H -0.04 0.26 -0.01 -0.55 8.24 7.90 1lueA1 VAL 21 HA -0.11 0.17 0.36 -0.75 4.13 3.79 1lueA1 VAL 21 HB -0.02 -0.04 0.10 -0.04 2.12 2.13 1lueA1 VAL 21 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.82 1lueA1 VAL 21 HG23 -0.10 0.06 0.01 -0.04 0.95 0.88 1lueA1 ALA 22 H -0.00 0.14 -0.07 -0.55 8.40 7.91 1lueA1 ALA 22 HA 0.00 0.09 0.38 -0.75 4.34 4.06 1lueA1 ALA 22 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1lueA1 GLY 23 H 0.00 0.11 -0.28 -0.55 8.43 7.72 1lueA1 GLY 23 HA2 -0.06 0.05 0.40 -0.51 4.01 3.90 1lueA1 GLY 23 HA3 -0.07 0.10 0.27 -0.51 4.01 3.80 1lueA1 HIS 24 H 0.12 0.53 -0.10 -0.55 8.41 8.42 1lueA1 HIS 24 HA -0.07 0.03 0.46 -0.75 4.63 4.30 1lueA1 HIS 24 HB2 -0.15 0.12 0.12 -0.04 3.26 3.32 1lueA1 HIS 24 HB3 -0.13 -0.06 -0.02 -0.04 3.20 2.95 1lueA1 HIS 24 HD2 -0.07 -0.04 -0.06 -0.04 6.97 6.76 1lueA1 HIS 24 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 1lueA1 GLY 25 H 0.03 0.54 -0.23 -0.55 8.43 8.23 1lueA1 GLY 25 HA2 0.02 0.02 0.39 -0.51 4.01 3.93 1lueA1 GLY 25 HA3 0.01 0.03 0.19 -0.51 4.01 3.73 1lueA1 GLN 26 H -0.03 0.52 -0.15 -0.55 8.47 8.26 1lueA1 GLN 26 HA -0.07 0.01 0.38 -0.75 4.36 3.93 1lueA1 GLN 26 HB2 -0.06 0.11 0.17 -0.04 2.15 2.33 1lueA1 GLN 26 HB3 -0.06 -0.03 -0.04 -0.04 2.02 1.85 1lueA1 GLN 26 HG2 -0.07 -0.04 0.01 -0.04 2.40 2.26 1lueA1 GLN 26 HG3 -0.05 0.12 0.10 -0.04 2.39 2.52 1lueA1 GLN 26 HE21 -0.05 0.05 0.04 -0.04 6.97 6.97 1lueA1 GLN 26 HE22 -0.07 0.04 0.03 -0.04 7.69 7.65 1lueA1 ASP 27 H -0.07 0.54 -0.08 -0.55 8.40 8.24 1lueA1 ASP 27 HA -0.06 -0.01 0.34 -0.75 4.63 4.15 1lueA1 ASP 27 HB2 -0.09 0.09 0.18 -0.04 2.71 2.85 1lueA1 ASP 27 HB3 -0.06 -0.04 -0.02 -0.04 2.70 2.55 1lueA1 ILE 28 H -0.03 0.62 -0.23 -0.55 8.25 8.06 1lueA1 ILE 28 HA -0.01 0.04 0.41 -0.75 4.18 3.86 1lueA1 ILE 28 HB 0.01 0.10 0.13 -0.04 1.89 2.09 1lueA1 ILE 28 HG12 0.05 -0.02 -0.09 -0.04 1.49 1.40 1lueA1 ILE 28 HG13 0.03 0.06 0.05 -0.04 1.21 1.31 1lueA1 ILE 28 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 1lueA1 ILE 28 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1lueA1 LEU 29 H -0.11 0.60 -0.04 -0.55 8.37 8.28 1lueA1 LEU 29 HA -0.44 0.01 0.43 -0.75 4.35 3.60 1lueA1 LEU 29 HB2 -0.16 0.12 0.14 -0.04 1.64 1.69 1lueA1 LEU 29 HB3 -0.44 -0.05 -0.04 -0.04 1.64 1.08 1lueA1 LEU 29 HG -0.07 0.08 0.07 -0.04 1.64 1.67 1lueA1 LEU 29 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 1lueA1 LEU 29 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 1lueA1 ILE 30 H -0.13 0.71 -0.15 -0.55 8.25 8.13 1lueA1 ILE 30 HA 0.04 0.00 0.38 -0.75 4.18 3.85 1lueA1 ILE 30 HB -0.05 0.13 0.06 -0.04 1.89 1.98 1lueA1 ILE 30 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.34 1lueA1 ILE 30 HG13 -0.04 0.13 0.00 -0.04 1.21 1.26 1lueA1 ILE 30 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.73 1lueA1 ILE 30 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 1lueA1 ARG 31 H -0.09 0.54 -0.23 -0.55 8.46 8.12 1lueA1 ARG 31 HA -0.08 -0.01 0.42 -0.75 4.34 3.91 1lueA1 ARG 31 HB2 -0.02 0.05 0.14 -0.04 1.90 2.02 1lueA1 ARG 31 HB3 -0.05 0.12 0.22 -0.04 1.80 2.05 1lueA1 ARG 31 HG2 -0.05 0.00 0.03 -0.04 1.67 1.61 1lueA1 ARG 31 HG3 -0.11 -0.02 -0.22 -0.04 1.67 1.28 1lueA1 ARG 31 HD2 -0.20 -0.04 0.07 -0.04 3.22 3.00 1lueA1 ARG 31 HD3 -0.31 0.01 0.00 -0.04 3.22 2.88 1lueA1 LEU 32 H -0.18 0.58 -0.16 -0.55 8.37 8.07 1lueA1 LEU 32 HA -0.00 -0.01 0.34 -0.75 4.35 3.93 1lueA1 LEU 32 HB2 -0.09 -0.02 0.09 -0.04 1.64 1.58 1lueA1 LEU 32 HB3 -0.48 0.15 0.18 -0.04 1.64 1.45 1lueA1 LEU 32 HG 0.01 0.02 -0.34 -0.04 1.64 1.29 1lueA1 LEU 32 HD13 0.16 -0.02 -0.14 -0.04 0.93 0.88 1lueA1 LEU 32 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1lueA1 PHE 33 H -0.34 0.61 -0.17 -0.55 8.34 7.89 1lueA1 PHE 33 HA 0.02 0.04 0.23 -0.75 4.62 4.15 1lueA1 PHE 33 HB2 -0.02 0.04 0.03 -0.04 3.15 3.15 1lueA1 PHE 33 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.98 1lueA1 PHE 33 HD2 0.01 -0.06 -0.19 -0.04 7.28 7.01 1lueA1 PHE 33 HE2 0.05 -0.02 -0.18 -0.04 7.38 7.18 1lueA1 PHE 33 HZ -0.75 -0.04 -0.07 -0.04 7.32 6.41 1lueA1 LYS 34 H 0.02 0.49 -0.28 -0.55 8.42 8.10 1lueA1 LYS 34 HA 0.01 0.06 0.54 -0.75 4.32 4.17 1lueA1 LYS 34 HB2 -0.06 0.07 0.12 -0.04 1.87 1.96 1lueA1 LYS 34 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.65 1lueA1 LYS 34 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1lueA1 LYS 34 HG3 0.01 0.30 0.03 -0.04 1.46 1.76 1lueA1 LYS 34 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1lueA1 LYS 34 HD3 -0.01 -0.13 -0.02 -0.04 1.68 1.48 1lueA1 LYS 34 HE2 -0.04 0.02 -0.10 -0.04 2.99 2.83 1lueA1 LYS 34 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.91 1lueA1 SER 35 H -0.13 0.55 -0.09 -0.55 8.46 8.25 1lueA1 SER 35 HA -0.28 0.04 0.52 -0.75 4.49 4.02 1lueA1 SER 35 HB2 -0.32 0.07 0.08 -0.04 3.95 3.74 1lueA1 SER 35 HB3 -0.63 -0.08 0.03 -0.04 3.93 3.21 1lueA1 HIS 36 H -0.09 0.54 -0.25 -0.55 8.41 8.06 1lueA1 HIS 36 HA -0.14 0.14 0.78 -0.75 4.63 4.65 1lueA1 HIS 36 HB2 -0.15 0.06 0.17 -0.04 3.26 3.30 1lueA1 HIS 36 HB3 -0.24 -0.12 0.11 -0.04 3.20 2.91 1lueA1 HIS 36 HD2 -0.26 0.03 -0.05 -0.04 6.97 6.64 1lueA1 HIS 36 HE1 -0.54 -0.02 -0.03 -0.04 7.75 7.11 1lueA1 PRO 37 HA 0.08 0.19 0.47 -0.51 4.44 4.67 1lueA1 PRO 37 HB2 0.03 -0.05 0.03 -0.04 2.28 2.24 1lueA1 PRO 37 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1lueA1 PRO 37 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 1lueA1 PRO 37 HG3 -0.00 0.20 0.09 -0.04 2.03 2.28 1lueA1 PRO 37 HD2 -0.01 0.02 0.05 -0.04 3.68 3.70 1lueA1 PRO 37 HD3 -0.08 0.25 -0.57 -0.04 3.65 3.21 1lueA1 GLU 38 H 0.07 0.11 -0.37 -0.55 8.60 7.86 1lueA1 GLU 38 HA 0.08 0.08 0.39 -0.75 4.29 4.09 1lueA1 GLU 38 HB2 0.17 0.02 0.06 -0.04 2.09 2.31 1lueA1 GLU 38 HB3 0.12 0.01 0.07 -0.04 1.99 2.14 1lueA1 GLU 38 HG2 -0.01 0.04 -0.13 -0.04 2.34 2.20 1lueA1 GLU 38 HG3 0.30 -0.00 -0.05 -0.04 2.34 2.54 1lueA1 THR 39 H 0.04 0.60 -0.19 -0.55 8.28 8.18 1lueA1 THR 39 HA -0.13 0.05 0.41 -0.75 4.39 3.96 1lueA1 THR 39 HB 0.18 -0.06 0.01 -0.04 4.32 4.41 1lueA1 THR 39 HG23 -0.49 -0.02 0.03 -0.04 1.22 0.70 1lueA1 LEU 40 H 0.11 0.44 -0.28 -0.55 8.37 8.09 1lueA1 LEU 40 HA -0.24 -0.01 0.39 -0.75 4.35 3.74 1lueA1 LEU 40 HB2 -0.37 -0.05 0.10 -0.04 1.64 1.28 1lueA1 LEU 40 HB3 -0.09 0.23 0.12 -0.04 1.64 1.86 1lueA1 LEU 40 HG -0.18 0.01 -0.06 -0.04 1.64 1.37 1lueA1 LEU 40 HD13 -0.75 -0.01 -0.00 -0.04 0.93 0.12 1lueA1 LEU 40 HD23 -0.16 0.01 -0.02 -0.04 0.89 0.68 1lueA1 GLU 41 H 0.06 0.35 -0.37 -0.55 8.60 8.09 1lueA1 GLU 41 HA 0.00 0.05 0.36 -0.75 4.29 3.94 1lueA1 GLU 41 HB2 0.08 0.17 0.09 -0.04 2.09 2.39 1lueA1 GLU 41 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 1lueA1 GLU 41 HG2 0.03 -0.01 0.02 -0.04 2.34 2.33 1lueA1 GLU 41 HG3 0.04 0.04 0.07 -0.04 2.34 2.44 1lueA1 LYS 42 H 0.10 0.34 -0.43 -0.55 8.42 7.87 1lueA1 LYS 42 HA -0.05 0.12 0.48 -0.75 4.32 4.12 1lueA1 LYS 42 HB2 -0.09 0.10 0.06 -0.04 1.87 1.90 1lueA1 LYS 42 HB3 -0.21 -0.02 0.06 -0.04 1.79 1.57 1lueA1 LYS 42 HG2 0.23 -0.03 0.04 -0.04 1.46 1.66 1lueA1 LYS 42 HG3 0.27 -0.08 0.04 -0.04 1.46 1.65 1lueA1 LYS 42 HD2 0.02 0.24 0.06 -0.04 1.69 1.96 1lueA1 LYS 42 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1lueA1 LYS 42 HE2 0.18 -0.11 0.02 -0.04 2.99 3.04 1lueA1 LYS 42 HE3 0.12 -0.05 0.11 -0.04 2.99 3.12 1lueA1 PHE 43 H 0.06 0.43 -0.42 -0.55 8.34 7.86 1lueA1 PHE 43 HA -0.26 0.12 0.80 -0.75 4.62 4.53 1lueA1 PHE 43 HB2 -0.61 0.19 0.13 -0.04 3.15 2.81 1lueA1 PHE 43 HB3 -1.34 -0.20 0.03 -0.04 3.06 1.52 1lueA1 PHE 43 HD2 -0.06 0.03 -0.02 -0.04 7.28 7.20 1lueA1 PHE 43 HE2 0.27 0.00 -0.07 -0.04 7.38 7.54 1lueA1 PHE 43 HZ 0.21 -0.02 -0.07 -0.04 7.32 7.40 1lueA1 ASP 44 H -0.13 0.34 0.02 -0.55 8.40 8.08 1lueA1 ASP 44 HA -0.05 0.11 0.29 -0.75 4.63 4.23 1lueA1 ASP 44 HB2 -0.05 -0.05 0.07 -0.04 2.71 2.65 1lueA1 ASP 44 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.66 1lueA1 ARG 45 H -0.13 0.07 -0.30 -0.55 8.46 7.54 1lueA1 ARG 45 HA 0.05 0.09 0.38 -0.75 4.34 4.11 1lueA1 ARG 45 HB2 -0.04 -0.02 0.00 -0.04 1.90 1.80 1lueA1 ARG 45 HB3 0.30 -0.04 -0.09 -0.04 1.80 1.93 1lueA1 ARG 45 HG2 0.08 0.03 0.03 -0.04 1.67 1.77 1lueA1 ARG 45 HG3 0.05 0.01 0.01 -0.04 1.67 1.70 1lueA1 ARG 45 HD2 0.20 0.02 -0.02 -0.04 3.22 3.37 1lueA1 ARG 45 HD3 0.19 -0.06 -0.02 -0.04 3.22 3.30 1lueA1 PHE 46 H -0.57 0.34 -0.25 -0.55 8.34 7.30 1lueA1 PHE 46 HA 0.17 0.17 0.81 -0.75 4.62 5.02 1lueA1 PHE 46 HB2 -0.18 -0.03 0.18 -0.04 3.15 3.08 1lueA1 PHE 46 HB3 -0.02 -0.01 -0.06 -0.04 3.06 2.93 1lueA1 PHE 46 HD2 -0.13 0.01 -0.18 -0.04 7.28 6.94 1lueA1 PHE 46 HE2 -0.25 0.05 -0.15 -0.04 7.38 7.00 1lueA1 PHE 46 HZ -0.42 0.03 -0.05 -0.04 7.32 6.84 1lueA1 LYS 47 H 0.02 0.30 -0.07 -0.55 8.42 8.12 1lueA1 LYS 47 HA -0.08 0.16 0.34 -0.75 4.32 3.99 1lueA1 LYS 47 HB2 0.04 -0.05 -0.04 -0.04 1.87 1.77 1lueA1 LYS 47 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 1lueA1 LYS 47 HG2 -0.05 0.09 -0.24 -0.04 1.46 1.21 1lueA1 LYS 47 HG3 -0.06 0.01 -0.20 -0.04 1.46 1.17 1lueA1 LYS 47 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1lueA1 LYS 47 HD3 -0.03 0.02 -0.16 -0.04 1.68 1.47 1lueA1 LYS 47 HE2 -0.00 0.02 0.04 -0.04 2.99 3.00 1lueA1 LYS 47 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1lueA1 HIS 48 H 0.34 0.01 -0.47 -0.55 8.41 7.74 1lueA1 HIS 48 HA 0.00 0.16 0.43 -0.75 4.63 4.46 1lueA1 HIS 48 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 1lueA1 HIS 48 HB3 0.01 0.01 0.00 -0.04 3.20 3.18 1lueA1 HIS 48 HD2 0.02 -0.04 -0.12 -0.04 6.97 6.78 1lueA1 HIS 48 HE1 0.10 0.19 0.17 -0.04 7.75 8.17 1lueA1 LEU 49 H -0.33 0.36 -0.35 -0.55 8.37 7.51 1lueA1 LEU 49 HA -0.21 -0.11 0.36 -0.75 4.35 3.64 1lueA1 LEU 49 HB2 -0.13 0.12 0.01 -0.04 1.64 1.60 1lueA1 LEU 49 HB3 -0.12 -0.12 -0.07 -0.04 1.64 1.28 1lueA1 LEU 49 HG -0.23 0.19 0.12 -0.04 1.64 1.67 1lueA1 LEU 49 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.65 1lueA1 LEU 49 HD23 -0.28 -0.03 -0.06 -0.04 0.89 0.48 1lueA1 LYS 50 H -0.05 -0.06 0.22 -0.55 8.42 7.97 1lueA1 LYS 50 HA -0.02 0.33 0.92 -0.75 4.32 4.79 1lueA1 LYS 50 HB2 -0.01 -0.12 0.10 -0.04 1.87 1.80 1lueA1 LYS 50 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.80 1lueA1 LYS 50 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 1lueA1 LYS 50 HG3 0.00 0.14 0.04 -0.04 1.46 1.60 1lueA1 LYS 50 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 1lueA1 LYS 50 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1lueA1 LYS 50 HE2 0.04 0.03 0.01 -0.04 2.99 3.04 1lueA1 LYS 50 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 1lueA1 THR 51 H -0.03 -0.02 0.15 -0.55 8.28 7.83 1lueA1 THR 51 HA -0.02 0.39 1.02 -0.75 4.39 5.03 1lueA1 THR 51 HB -0.02 -0.05 0.16 -0.04 4.32 4.37 1lueA1 THR 51 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.09 1lueA1 GLU 52 H -0.01 0.25 0.16 -0.55 8.60 8.45 1lueA1 GLU 52 HA -0.01 0.15 0.41 -0.75 4.29 4.09 1lueA1 GLU 52 HB2 -0.01 0.11 0.10 -0.04 2.09 2.25 1lueA1 GLU 52 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 1lueA1 GLU 52 HG2 -0.02 -0.02 -0.19 -0.04 2.34 2.06 1lueA1 GLU 52 HG3 -0.02 0.01 0.02 -0.04 2.34 2.32 1lueA1 ALA 53 H -0.02 0.09 -0.11 -0.55 8.40 7.81 1lueA1 ALA 53 HA -0.03 0.13 0.39 -0.75 4.34 4.07 1lueA1 ALA 53 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1lueA1 GLU 54 H -0.03 0.03 -0.32 -0.55 8.60 7.74 1lueA1 GLU 54 HA -0.04 0.10 0.41 -0.75 4.29 4.01 1lueA1 GLU 54 HB2 -0.05 0.00 0.16 -0.04 2.09 2.16 1lueA1 GLU 54 HB3 -0.07 0.05 0.03 -0.04 1.99 1.96 1lueA1 GLU 54 HG2 -0.02 0.08 0.03 -0.04 2.34 2.38 1lueA1 GLU 54 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 1lueA1 MET 55 H -0.05 0.35 -0.24 -0.55 8.47 7.99 1lueA1 MET 55 HA -0.12 0.01 0.44 -0.75 4.52 4.10 1lueA1 MET 55 HB2 -0.02 0.09 0.15 -0.04 2.15 2.32 1lueA1 MET 55 HB3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 1lueA1 MET 55 HG2 -0.05 -0.01 -0.05 -0.04 2.63 2.48 1lueA1 MET 55 HG3 -0.04 0.13 -0.06 -0.04 2.56 2.56 1lueA1 MET 55 HE3 -0.00 0.02 -0.28 -0.04 2.10 1.80 1lueA1 LYS 56 H -0.05 0.54 -0.14 -0.55 8.42 8.23 1lueA1 LYS 56 HA -0.06 0.03 0.40 -0.75 4.32 3.93 1lueA1 LYS 56 HB2 -0.04 0.08 0.12 -0.04 1.87 1.99 1lueA1 LYS 56 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 1lueA1 LYS 56 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.33 1lueA1 LYS 56 HG3 -0.04 0.16 0.03 -0.04 1.46 1.57 1lueA1 LYS 56 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 1lueA1 LYS 56 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 1lueA1 LYS 56 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 1lueA1 LYS 56 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1lueA1 ALA 57 H -0.05 0.28 -0.44 -0.55 8.40 7.64 1lueA1 ALA 57 HA -0.04 0.12 0.63 -0.75 4.34 4.30 1lueA1 ALA 57 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1lueA1 SER 58 H -0.10 0.35 -0.36 -0.55 8.46 7.81 1lueA1 SER 58 HA -0.07 0.04 0.62 -0.75 4.49 4.33 1lueA1 SER 58 HB2 -0.16 0.14 0.14 -0.04 3.95 4.04 1lueA1 SER 58 HB3 -0.25 0.19 0.24 -0.04 3.93 4.07 1lueA1 GLU 59 H -0.04 0.23 0.26 -0.55 8.60 8.50 1lueA1 GLU 59 HA -0.04 0.14 0.47 -0.75 4.29 4.11 1lueA1 GLU 59 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1lueA1 GLU 59 HB3 -0.01 0.10 0.13 -0.04 1.99 2.18 1lueA1 GLU 59 HG2 0.00 -0.02 0.16 -0.04 2.34 2.44 1lueA1 GLU 59 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.22 1lueA1 ASP 60 H -0.04 0.11 -0.07 -0.55 8.40 7.86 1lueA1 ASP 60 HA 0.05 0.10 0.40 -0.75 4.63 4.43 1lueA1 ASP 60 HB2 0.06 -0.01 0.03 -0.04 2.71 2.76 1lueA1 ASP 60 HB3 0.30 0.03 -0.09 -0.04 2.70 2.90 1lueA1 LEU 61 H -0.38 0.11 -0.31 -0.55 8.37 7.24 1lueA1 LEU 61 HA -0.67 0.06 0.40 -0.75 4.35 3.39 1lueA1 LEU 61 HB2 -1.04 -0.04 0.08 -0.04 1.64 0.61 1lueA1 LEU 61 HB3 -0.36 0.22 0.11 -0.04 1.64 1.57 1lueA1 LEU 61 HG -0.28 -0.04 -0.02 -0.04 1.64 1.26 1lueA1 LEU 61 HD13 -0.15 0.03 -0.02 -0.04 0.93 0.75 1lueA1 LEU 61 HD23 -0.12 0.01 -0.25 -0.04 0.89 0.49 1lueA1 LYS 62 H -0.14 0.43 -0.20 -0.55 8.42 7.95 1lueA1 LYS 62 HA -0.06 0.03 0.35 -0.75 4.32 3.88 1lueA1 LYS 62 HB2 -0.06 0.12 0.10 -0.04 1.87 1.99 1lueA1 LYS 62 HB3 -0.05 0.08 0.15 -0.04 1.79 1.93 1lueA1 LYS 62 HG2 -0.02 -0.03 -0.18 -0.04 1.46 1.19 1lueA1 LYS 62 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1lueA1 LYS 62 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.49 1lueA1 LYS 62 HD3 -0.04 0.06 -0.03 -0.04 1.68 1.64 1lueA1 LYS 62 HE2 -0.03 0.05 -0.00 -0.04 2.99 2.96 1lueA1 LYS 62 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1lueA1 LYS 63 H -0.02 0.55 -0.21 -0.55 8.42 8.19 1lueA1 LYS 63 HA 0.03 0.00 0.42 -0.75 4.32 4.01 1lueA1 LYS 63 HB2 0.05 0.09 0.14 -0.04 1.87 2.11 1lueA1 LYS 63 HB3 0.06 -0.04 0.02 -0.04 1.79 1.78 1lueA1 LYS 63 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1lueA1 LYS 63 HG3 0.01 0.32 0.10 -0.04 1.46 1.85 1lueA1 LYS 63 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1lueA1 LYS 63 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 1lueA1 LYS 63 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 1lueA1 LYS 63 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 1lueA1 ASP 64 H 0.07 0.50 -0.20 -0.55 8.40 8.22 1lueA1 ASP 64 HA 0.15 0.01 0.45 -0.75 4.63 4.48 1lueA1 ASP 64 HB2 0.18 0.12 0.15 -0.04 2.71 3.12 1lueA1 ASP 64 HB3 0.28 -0.03 -0.00 -0.04 2.70 2.91 1lueA1 GLY 65 H 0.02 0.52 -0.28 -0.55 8.43 8.14 1lueA1 GLY 65 HA2 0.05 0.02 0.44 -0.51 4.01 4.01 1lueA1 GLY 65 HA3 0.01 0.06 0.23 -0.51 4.01 3.80 1lueA1 VAL 66 H 0.04 0.52 -0.14 -0.55 8.24 8.11 1lueA1 VAL 66 HA 0.04 0.00 0.34 -0.75 4.13 3.76 1lueA1 VAL 66 HB 0.04 0.16 0.16 -0.04 2.12 2.44 1lueA1 VAL 66 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1lueA1 VAL 66 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1lueA1 THR 67 H 0.08 0.55 -0.14 -0.55 8.28 8.21 1lueA1 THR 67 HA 0.08 0.00 0.38 -0.75 4.39 4.09 1lueA1 THR 67 HB 0.12 0.09 0.16 -0.04 4.32 4.65 1lueA1 THR 67 HG23 0.11 -0.01 -0.08 -0.04 1.22 1.19 1lueA1 ALA 68 H 0.12 0.64 -0.15 -0.55 8.40 8.46 1lueA1 ALA 68 HA 0.12 0.01 0.43 -0.75 4.34 4.15 1lueA1 ALA 68 HB3 0.14 0.02 0.10 -0.04 1.41 1.63 1lueA1 LEU 69 H 0.11 0.67 -0.04 -0.55 8.37 8.56 1lueA1 LEU 69 HA 0.23 0.00 0.43 -0.75 4.35 4.26 1lueA1 LEU 69 HB2 0.10 0.10 0.11 -0.04 1.64 1.92 1lueA1 LEU 69 HB3 0.20 -0.05 -0.02 -0.04 1.64 1.73 1lueA1 LEU 69 HG 0.09 0.13 0.07 -0.04 1.64 1.89 1lueA1 LEU 69 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 1lueA1 LEU 69 HD23 0.25 -0.02 -0.06 -0.04 0.89 1.03 1lueA1 THR 70 H 0.11 0.60 -0.23 -0.55 8.28 8.21 1lueA1 THR 70 HA 0.16 0.01 0.47 -0.75 4.39 4.28 1lueA1 THR 70 HB 0.08 0.11 0.13 -0.04 4.32 4.60 1lueA1 THR 70 HG23 0.07 -0.02 -0.08 -0.04 1.22 1.15 1lueA1 ALA 71 H 0.08 0.51 -0.17 -0.55 8.40 8.27 1lueA1 ALA 71 HA 0.03 0.02 0.46 -0.75 4.34 4.10 1lueA1 ALA 71 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1lueA1 LEU 72 H 0.01 0.54 -0.13 -0.55 8.37 8.24 1lueA1 LEU 72 HA -0.27 0.01 0.42 -0.75 4.35 3.76 1lueA1 LEU 72 HB2 -0.16 0.04 0.08 -0.04 1.64 1.55 1lueA1 LEU 72 HB3 -0.02 0.09 0.13 -0.04 1.64 1.80 1lueA1 LEU 72 HG -0.63 -0.02 -0.22 -0.04 1.64 0.72 1lueA1 LEU 72 HD13 -0.61 -0.02 0.02 -0.04 0.93 0.28 1lueA1 LEU 72 HD23 -0.09 0.00 -0.05 -0.04 0.89 0.71 1lueA1 GLY 73 H 0.05 0.61 -0.21 -0.55 8.43 8.33 1lueA1 GLY 73 HA2 -0.83 -0.02 0.39 -0.51 4.01 3.04 1lueA1 GLY 73 HA3 0.17 0.10 0.29 -0.51 4.01 4.07 1lueA1 ALA 74 H -0.02 0.48 -0.25 -0.55 8.40 8.06 1lueA1 ALA 74 HA -0.03 0.02 0.38 -0.75 4.34 3.95 1lueA1 ALA 74 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1lueA1 ILE 75 H -0.11 0.42 -0.29 -0.55 8.25 7.73 1lueA1 ILE 75 HA 0.00 -0.01 0.43 -0.75 4.18 3.84 1lueA1 ILE 75 HB -0.18 0.15 0.17 -0.04 1.89 1.98 1lueA1 ILE 75 HG12 0.01 -0.10 -0.03 -0.04 1.49 1.32 1lueA1 ILE 75 HG13 -0.03 0.13 0.03 -0.04 1.21 1.31 1lueA1 ILE 75 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 1lueA1 ILE 75 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1lueA1 LEU 76 H -0.26 0.65 -0.05 -0.55 8.37 8.16 1lueA1 LEU 76 HA -0.00 -0.04 0.39 -0.75 4.35 3.94 1lueA1 LEU 76 HB2 -0.54 0.12 0.12 -0.04 1.64 1.31 1lueA1 LEU 76 HB3 -0.16 -0.06 -0.02 -0.04 1.64 1.35 1lueA1 LEU 76 HG -0.46 0.19 0.03 -0.04 1.64 1.36 1lueA1 LEU 76 HD13 -1.01 -0.02 -0.08 -0.04 0.93 -0.22 1lueA1 LEU 76 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1lueA1 LYS 77 H -0.17 0.55 -0.28 -0.55 8.42 7.97 1lueA1 LYS 77 HA -0.15 0.01 0.40 -0.75 4.32 3.84 1lueA1 LYS 77 HB2 -0.07 0.13 0.09 -0.04 1.87 1.97 1lueA1 LYS 77 HB3 -0.06 -0.06 0.06 -0.04 1.79 1.69 1lueA1 LYS 77 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 1lueA1 LYS 77 HG3 -0.09 0.15 0.05 -0.04 1.46 1.53 1lueA1 LYS 77 HD2 0.01 0.00 -0.10 -0.04 1.69 1.57 1lueA1 LYS 77 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1lueA1 LYS 77 HE2 0.14 -0.02 -0.04 -0.04 2.99 3.03 1lueA1 LYS 77 HE3 0.19 -0.00 -0.07 -0.04 2.99 3.06 1lueA1 LYS 78 H -0.15 0.38 -0.54 -0.55 8.42 7.55 1lueA1 LYS 78 HA -0.13 0.10 0.52 -0.75 4.32 4.05 1lueA1 LYS 78 HB2 -0.04 0.08 -0.08 -0.04 1.87 1.78 1lueA1 LYS 78 HB3 -0.04 0.01 -0.14 -0.04 1.79 1.58 1lueA1 LYS 78 HG2 -0.04 0.38 0.08 -0.04 1.46 1.84 1lueA1 LYS 78 HG3 0.02 -0.14 0.01 -0.04 1.46 1.30 1lueA1 LYS 78 HD2 -0.06 0.03 -0.07 -0.04 1.69 1.54 1lueA1 LYS 78 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.56 1lueA1 LYS 78 HE2 -0.03 0.02 0.12 -0.04 2.99 3.06 1lueA1 LYS 78 HE3 -0.04 -0.05 0.04 -0.04 2.99 2.91 1lueA1 LYS 79 H -0.61 0.47 -0.41 -0.55 8.42 7.32 1lueA1 LYS 79 HA -2.82 0.05 0.32 -0.75 4.32 1.11 1lueA1 LYS 79 HB2 -0.55 0.11 -0.12 -0.04 1.87 1.27 1lueA1 LYS 79 HB3 -1.62 -0.08 0.16 -0.04 1.79 0.21 1lueA1 LYS 79 HG2 -0.89 -0.07 0.01 -0.04 1.46 0.47 1lueA1 LYS 79 HG3 -0.58 0.14 -0.22 -0.04 1.46 0.76 1lueA1 LYS 79 HD2 -0.19 0.01 -0.03 -0.04 1.69 1.44 1lueA1 LYS 79 HD3 -0.26 0.04 -0.09 -0.04 1.68 1.33 1lueA1 LYS 79 HE2 -0.24 -0.02 0.00 -0.04 2.99 2.69 1lueA1 LYS 79 HE3 -0.09 -0.07 -0.01 -0.04 2.99 2.78 1lueA1 GLY 80 H -0.32 0.16 -0.20 -0.55 8.43 7.51 1lueA1 GLY 80 HA2 -0.21 -0.01 0.32 -0.51 4.01 3.60 1lueA1 GLY 80 HA3 -0.15 0.21 0.75 -0.51 4.01 4.31 1lueA1 HIS 81 H -0.17 0.56 -0.49 -0.55 8.41 7.76 1lueA1 HIS 81 HA -0.17 0.10 0.70 -0.75 4.63 4.50 1lueA1 HIS 81 HB2 -0.13 0.14 0.23 -0.04 3.26 3.46 1lueA1 HIS 81 HB3 -0.09 -0.08 0.19 -0.04 3.20 3.18 1lueA1 HIS 81 HD2 -0.06 -0.04 0.02 -0.04 6.97 6.84 1lueA1 HIS 81 HE1 -0.08 -0.01 0.03 -0.04 7.75 7.65 1lueA1 HIS 82 H -0.52 0.41 -0.38 -0.55 8.41 7.38 1lueA1 HIS 82 HA 0.01 0.21 0.82 -0.75 4.63 4.91 1lueA1 HIS 82 HB2 0.03 -0.06 0.12 -0.04 3.26 3.32 1lueA1 HIS 82 HB3 -0.01 0.11 -0.08 -0.04 3.20 3.18 1lueA1 HIS 82 HD2 0.02 -0.02 -0.36 -0.04 6.97 6.56 1lueA1 HIS 82 HE1 0.15 0.01 -0.11 -0.04 7.75 7.75 1lueA1 GLU 83 H 0.08 0.19 -0.14 -0.55 8.60 8.18 1lueA1 GLU 83 HA 0.13 0.09 0.37 -0.75 4.29 4.13 1lueA1 GLU 83 HB2 0.05 0.05 -0.02 -0.04 2.09 2.14 1lueA1 GLU 83 HB3 0.06 0.07 0.10 -0.04 1.99 2.17 1lueA1 GLU 83 HG2 0.05 -0.20 0.06 -0.04 2.34 2.20 1lueA1 GLU 83 HG3 0.04 0.07 0.01 -0.04 2.34 2.42 1lueA1 ALA 84 H 0.06 0.14 -0.13 -0.55 8.40 7.92 1lueA1 ALA 84 HA 0.04 0.08 0.41 -0.75 4.34 4.11 1lueA1 ALA 84 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1lueA1 GLU 85 H 0.07 0.09 -0.29 -0.55 8.60 7.92 1lueA1 GLU 85 HA 0.04 0.08 0.46 -0.75 4.29 4.11 1lueA1 GLU 85 HB2 0.07 0.07 0.08 -0.04 2.09 2.27 1lueA1 GLU 85 HB3 0.04 0.00 -0.03 -0.04 1.99 1.96 1lueA1 GLU 85 HG2 0.02 0.04 -0.13 -0.04 2.34 2.24 1lueA1 GLU 85 HG3 0.03 0.01 -0.02 -0.04 2.34 2.31 1lueA1 LEU 86 H 0.05 0.48 -0.15 -0.55 8.37 8.21 1lueA1 LEU 86 HA 0.02 0.03 0.49 -0.75 4.35 4.14 1lueA1 LEU 86 HB2 0.02 0.15 0.10 -0.04 1.64 1.87 1lueA1 LEU 86 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.48 1lueA1 LEU 86 HG -0.14 -0.05 0.00 -0.04 1.64 1.41 1lueA1 LEU 86 HD13 -0.16 0.01 -0.07 -0.04 0.93 0.66 1lueA1 LEU 86 HD23 -0.19 0.01 -0.15 -0.04 0.89 0.52 1lueA1 LYS 87 H 0.04 0.37 -0.20 -0.55 8.42 8.07 1lueA1 LYS 87 HA 0.03 0.01 0.38 -0.75 4.32 3.99 1lueA1 LYS 87 HB2 0.03 0.16 0.16 -0.04 1.87 2.19 1lueA1 LYS 87 HB3 0.03 -0.04 -0.00 -0.04 1.79 1.74 1lueA1 LYS 87 HG2 0.03 -0.04 0.04 -0.04 1.46 1.44 1lueA1 LYS 87 HG3 0.03 0.20 0.08 -0.04 1.46 1.74 1lueA1 LYS 87 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1lueA1 LYS 87 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1lueA1 LYS 87 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1lueA1 LYS 87 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 1lueA1 PRO 88 HA 0.04 0.06 0.50 -0.51 4.44 4.53 1lueA1 PRO 88 HB2 0.06 0.01 -0.00 -0.04 2.28 2.31 1lueA1 PRO 88 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 1lueA1 PRO 88 HG2 0.05 0.09 0.06 -0.04 2.03 2.19 1lueA1 PRO 88 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 1lueA1 PRO 88 HD2 0.04 0.16 -0.18 -0.04 3.68 3.66 1lueA1 PRO 88 HD3 0.03 0.11 0.14 -0.04 3.65 3.90 1lueA1 LEU 89 H 0.06 0.31 -0.33 -0.55 8.37 7.87 1lueA1 LEU 89 HA 0.14 0.02 0.44 -0.75 4.35 4.19 1lueA1 LEU 89 HB2 0.05 0.08 0.10 -0.04 1.64 1.83 1lueA1 LEU 89 HB3 0.04 0.09 0.12 -0.04 1.64 1.85 1lueA1 LEU 89 HG -0.15 -0.03 -0.16 -0.04 1.64 1.26 1lueA1 LEU 89 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1lueA1 LEU 89 HD23 0.13 0.00 -0.06 -0.04 0.89 0.92 1lueA1 ALA 90 H 0.06 0.75 -0.01 -0.55 8.40 8.66 1lueA1 ALA 90 HA 0.25 -0.01 0.44 -0.75 4.34 4.26 1lueA1 ALA 90 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 1lueA1 GLN 91 H 0.07 0.52 -0.16 -0.55 8.47 8.35 1lueA1 GLN 91 HA 0.01 0.05 0.42 -0.75 4.36 4.09 1lueA1 GLN 91 HB2 0.02 0.05 0.11 -0.04 2.15 2.29 1lueA1 GLN 91 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 1lueA1 GLN 91 HG2 -0.04 -0.04 -0.22 -0.04 2.40 2.06 1lueA1 GLN 91 HG3 -0.03 0.01 0.06 -0.04 2.39 2.38 1lueA1 GLN 91 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1lueA1 GLN 91 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 1lueA1 SER 92 H 0.08 0.56 -0.07 -0.55 8.46 8.49 1lueA1 SER 92 HA -0.17 0.02 0.50 -0.75 4.49 4.09 1lueA1 SER 92 HB2 -0.19 -0.05 0.08 -0.04 3.95 3.75 1lueA1 SER 92 HB3 0.03 0.05 0.15 -0.04 3.93 4.12 1lueA1 HIS 93 H 0.37 0.61 -0.09 -0.55 8.41 8.75 1lueA1 HIS 93 HA 0.12 -0.01 0.51 -0.75 4.63 4.50 1lueA1 HIS 93 HB2 0.25 0.15 0.12 -0.04 3.26 3.75 1lueA1 HIS 93 HB3 0.26 -0.04 0.05 -0.04 3.20 3.43 1lueA1 HIS 93 HD2 0.18 -0.01 -0.04 -0.04 6.97 7.06 1lueA1 HIS 93 HE1 0.19 -0.02 -0.02 -0.04 7.75 7.85 1lueA1 ALA 94 H -0.04 0.45 -0.27 -0.55 8.40 7.98 1lueA1 ALA 94 HA -0.84 0.05 0.66 -0.75 4.34 3.45 1lueA1 ALA 94 HB3 -0.50 -0.01 0.09 -0.04 1.41 0.95 1lueA1 THR 95 H -0.23 0.50 0.05 -0.55 8.28 8.05 1lueA1 THR 95 HA -0.31 0.18 0.67 -0.75 4.39 4.18 1lueA1 THR 95 HB -0.15 0.02 0.11 -0.04 4.32 4.26 1lueA1 THR 95 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.02 1lueA1 LYS 96 H -0.30 0.30 0.15 -0.55 8.42 8.01 1lueA1 LYS 96 HA -0.20 0.18 0.84 -0.75 4.32 4.39 1lueA1 LYS 96 HB2 -0.26 -0.06 0.10 -0.04 1.87 1.62 1lueA1 LYS 96 HB3 -0.69 0.06 0.25 -0.04 1.79 1.36 1lueA1 LYS 96 HG2 -0.20 0.03 -0.19 -0.04 1.46 1.05 1lueA1 LYS 96 HG3 -0.14 -0.00 0.04 -0.04 1.46 1.32 1lueA1 LYS 96 HD2 -0.13 -0.02 0.01 -0.04 1.69 1.51 1lueA1 LYS 96 HD3 -0.26 -0.03 -0.00 -0.04 1.68 1.36 1lueA1 LYS 96 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1lueA1 LYS 96 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 1lueA1 HIS 97 H -0.53 0.53 0.19 -0.55 8.41 8.05 1lueA1 HIS 97 HA -0.17 0.14 0.57 -0.75 4.63 4.42 1lueA1 HIS 97 HB2 -0.29 -0.02 0.03 -0.04 3.26 2.94 1lueA1 HIS 97 HB3 -0.27 0.01 0.03 -0.04 3.20 2.93 1lueA1 HIS 97 HD2 -1.14 -0.05 -0.22 -0.04 6.97 5.51 1lueA1 HIS 97 HE1 -0.09 -0.02 -0.04 -0.04 7.75 7.55 1lueA1 LYS 98 H -0.23 0.03 -0.50 -0.55 8.42 7.16 1lueA1 LYS 98 HA -0.45 0.14 0.24 -0.75 4.32 3.49 1lueA1 LYS 98 HB2 -0.09 0.16 -0.20 -0.04 1.87 1.70 1lueA1 LYS 98 HB3 -0.09 -0.11 0.16 -0.04 1.79 1.71 1lueA1 LYS 98 HG2 -0.13 -0.08 -0.06 -0.04 1.46 1.14 1lueA1 LYS 98 HG3 -0.36 0.10 -0.05 -0.04 1.46 1.12 1lueA1 LYS 98 HD2 -0.23 -0.14 -0.78 -0.04 1.69 0.50 1lueA1 LYS 98 HD3 -0.13 0.04 -0.36 -0.04 1.68 1.19 1lueA1 LYS 98 HE2 -0.12 -0.14 -0.03 -0.04 2.99 2.66 1lueA1 LYS 98 HE3 -0.20 0.03 0.00 -0.04 2.99 2.78 1lueA1 ILE 99 H 0.03 0.72 0.13 -0.55 8.25 8.57 1lueA1 ILE 99 HA 0.07 0.20 0.79 -0.75 4.18 4.49 1lueA1 ILE 99 HB 0.36 -0.07 0.07 -0.04 1.89 2.21 1lueA1 ILE 99 HG12 0.09 -0.00 -0.13 -0.04 1.49 1.41 1lueA1 ILE 99 HG13 0.22 -0.07 -0.06 -0.04 1.21 1.25 1lueA1 ILE 99 HG23 0.31 0.01 -0.14 -0.04 0.93 1.07 1lueA1 ILE 99 HD13 0.04 0.06 -0.25 -0.04 0.88 0.69 1lueA1 PRO 100 HA 0.04 -0.04 0.50 -0.51 4.44 4.43 1lueA1 PRO 100 HB2 -0.24 -0.07 0.09 -0.04 2.28 2.01 1lueA1 PRO 100 HB3 -0.17 0.11 0.10 -0.04 2.02 2.02 1lueA1 PRO 100 HG2 -1.07 -0.21 0.08 -0.04 2.03 0.79 1lueA1 PRO 100 HG3 -0.75 0.12 0.07 -0.04 2.03 1.44 1lueA1 PRO 100 HD2 -0.53 0.11 0.28 -0.04 3.68 3.50 1lueA1 PRO 100 HD3 -0.20 0.35 0.14 -0.04 3.65 3.90 1lueA1 ILE 101 H -0.04 0.49 0.19 -0.55 8.25 8.34 1lueA1 ILE 101 HA -0.07 0.07 0.38 -0.75 4.18 3.81 1lueA1 ILE 101 HB -0.10 0.11 0.10 -0.04 1.89 1.95 1lueA1 ILE 101 HG12 -0.03 -0.10 0.15 -0.04 1.49 1.46 1lueA1 ILE 101 HG13 -0.13 0.04 0.07 -0.04 1.21 1.15 1lueA1 ILE 101 HG23 -0.12 -0.00 -0.06 -0.04 0.93 0.71 1lueA1 ILE 101 HD13 -0.43 0.02 0.00 -0.04 0.88 0.44 1lueA1 LYS 102 H -0.16 0.18 -0.27 -0.55 8.42 7.62 1lueA1 LYS 102 HA -0.26 0.06 0.36 -0.75 4.32 3.73 1lueA1 LYS 102 HB2 -0.18 0.05 0.08 -0.04 1.87 1.78 1lueA1 LYS 102 HB3 -0.25 0.02 0.01 -0.04 1.79 1.52 1lueA1 LYS 102 HG2 -0.14 0.04 -0.05 -0.04 1.46 1.28 1lueA1 LYS 102 HG3 -1.18 -0.04 -0.12 -0.04 1.46 0.09 1lueA1 LYS 102 HD2 -0.08 0.03 0.01 -0.04 1.69 1.61 1lueA1 LYS 102 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1lueA1 LYS 102 HE2 -0.29 -0.04 0.06 -0.04 2.99 2.67 1lueA1 LYS 102 HE3 -0.20 -0.04 0.05 -0.04 2.99 2.77 1lueA1 TYR 103 H -0.08 0.38 -0.33 -0.55 8.29 7.72 1lueA1 TYR 103 HA -0.29 0.05 0.48 -0.75 4.56 4.04 1lueA1 TYR 103 HB2 0.06 0.19 0.03 -0.04 3.06 3.30 1lueA1 TYR 103 HB3 0.13 -0.01 0.01 -0.04 2.98 3.06 1lueA1 TYR 103 HD2 -0.10 -0.05 -0.13 -0.04 7.15 6.84 1lueA1 TYR 103 HE2 0.13 0.05 -0.04 -0.04 6.85 6.94 1lueA1 LEU 104 H 0.04 0.37 -0.28 -0.55 8.37 7.95 1lueA1 LEU 104 HA 0.16 0.05 0.48 -0.75 4.35 4.29 1lueA1 LEU 104 HB2 -0.02 0.15 0.12 -0.04 1.64 1.85 1lueA1 LEU 104 HB3 0.09 -0.04 0.02 -0.04 1.64 1.67 1lueA1 LEU 104 HG 0.10 0.09 -0.09 -0.04 1.64 1.70 1lueA1 LEU 104 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.63 1lueA1 LEU 104 HD23 0.20 -0.00 -0.08 -0.04 0.89 0.96 1lueA1 GLU 105 H -0.07 0.42 -0.23 -0.55 8.60 8.17 1lueA1 GLU 105 HA 0.06 0.04 0.46 -0.75 4.29 4.09 1lueA1 GLU 105 HB2 -0.17 0.21 0.19 -0.04 2.09 2.28 1lueA1 GLU 105 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.95 1lueA1 GLU 105 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.27 1lueA1 GLU 105 HG3 -0.05 0.06 -0.01 -0.04 2.34 2.30 1lueA1 PHE 106 H -0.08 0.41 -0.15 -0.55 8.34 7.98 1lueA1 PHE 106 HA -0.03 0.03 0.38 -0.75 4.62 4.24 1lueA1 PHE 106 HB2 -0.06 0.13 0.17 -0.04 3.15 3.35 1lueA1 PHE 106 HB3 -0.14 -0.00 0.00 -0.04 3.06 2.88 1lueA1 PHE 106 HD2 -0.28 -0.05 -0.04 -0.04 7.28 6.88 1lueA1 PHE 106 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.22 1lueA1 PHE 106 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1lueA1 ILE 107 H 0.19 0.51 -0.20 -0.55 8.25 8.20 1lueA1 ILE 107 HA 0.12 0.05 0.48 -0.75 4.18 4.07 1lueA1 ILE 107 HB 0.16 0.09 0.09 -0.04 1.89 2.18 1lueA1 ILE 107 HG12 0.09 -0.06 -0.03 -0.04 1.49 1.45 1lueA1 ILE 107 HG13 0.06 -0.00 0.02 -0.04 1.21 1.24 1lueA1 ILE 107 HG23 0.15 0.02 -0.04 -0.04 0.93 1.01 1lueA1 ILE 107 HD13 0.13 0.00 -0.06 -0.04 0.88 0.91 1lueA1 SER 108 H 0.14 0.44 -0.38 -0.55 8.46 8.11 1lueA1 SER 108 HA 0.11 -0.01 0.42 -0.75 4.49 4.26 1lueA1 SER 108 HB2 0.11 0.19 0.18 -0.04 3.95 4.39 1lueA1 SER 108 HB3 0.11 -0.09 0.02 -0.04 3.93 3.93 1lueA1 GLU 109 H 0.16 0.48 -0.25 -0.55 8.60 8.44 1lueA1 GLU 109 HA 0.13 -0.00 0.41 -0.75 4.29 4.07 1lueA1 GLU 109 HB2 0.16 0.02 0.09 -0.04 2.09 2.33 1lueA1 GLU 109 HB3 0.17 0.22 0.15 -0.04 1.99 2.49 1lueA1 GLU 109 HG2 0.09 -0.05 -0.19 -0.04 2.34 2.16 1lueA1 GLU 109 HG3 0.10 -0.04 0.01 -0.04 2.34 2.37 1lueA1 ALA 110 H 0.12 0.41 -0.22 -0.55 8.40 8.16 1lueA1 ALA 110 HA 0.07 0.02 0.41 -0.75 4.34 4.09 1lueA1 ALA 110 HB3 0.04 0.05 0.10 -0.04 1.41 1.55 1lueA1 ILE 111 H 0.11 0.57 -0.19 -0.55 8.25 8.18 1lueA1 ILE 111 HA 0.09 -0.00 0.40 -0.75 4.18 3.92 1lueA1 ILE 111 HB 0.12 0.15 0.16 -0.04 1.89 2.28 1lueA1 ILE 111 HG12 0.13 -0.07 0.00 -0.04 1.49 1.52 1lueA1 ILE 111 HG13 0.10 0.21 0.08 -0.04 1.21 1.55 1lueA1 ILE 111 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 1lueA1 ILE 111 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.83 1lueA1 ILE 112 H 0.14 0.53 -0.16 -0.55 8.25 8.21 1lueA1 ILE 112 HA 0.18 -0.01 0.40 -0.75 4.18 3.99 1lueA1 ILE 112 HB 0.17 0.12 0.14 -0.04 1.89 2.28 1lueA1 ILE 112 HG12 0.34 -0.06 -0.01 -0.04 1.49 1.71 1lueA1 ILE 112 HG13 0.18 0.09 0.03 -0.04 1.21 1.47 1lueA1 ILE 112 HG23 0.27 -0.02 -0.12 -0.04 0.93 1.02 1lueA1 ILE 112 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.89 1lueA1 HIS 113 H 0.20 0.52 -0.24 -0.55 8.41 8.34 1lueA1 HIS 113 HA 0.09 0.01 0.37 -0.75 4.63 4.35 1lueA1 HIS 113 HB2 0.04 0.03 0.09 -0.04 3.26 3.39 1lueA1 HIS 113 HB3 0.03 0.10 0.17 -0.04 3.20 3.46 1lueA1 HIS 113 HD2 -0.00 0.01 -0.20 -0.04 6.97 6.74 1lueA1 HIS 113 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 1lueA1 VAL 114 H 0.12 0.62 -0.10 -0.55 8.24 8.32 1lueA1 VAL 114 HA -0.05 0.02 0.45 -0.75 4.13 3.79 1lueA1 VAL 114 HB 0.04 0.10 0.13 -0.04 2.12 2.35 1lueA1 VAL 114 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1lueA1 VAL 114 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 1lueA1 LEU 115 H -0.10 0.62 -0.11 -0.55 8.37 8.23 1lueA1 LEU 115 HA -0.04 -0.01 0.39 -0.75 4.35 3.94 1lueA1 LEU 115 HB2 -0.63 0.15 0.12 -0.04 1.64 1.24 1lueA1 LEU 115 HB3 -1.50 -0.02 -0.08 -0.04 1.64 -0.00 1lueA1 LEU 115 HG -0.21 -0.03 -0.03 -0.04 1.64 1.33 1lueA1 LEU 115 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.88 1lueA1 LEU 115 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1lueA1 HIS 116 H -0.03 0.50 -0.29 -0.55 8.41 8.05 1lueA1 HIS 116 HA 0.28 0.04 0.33 -0.75 4.63 4.52 1lueA1 HIS 116 HB2 0.29 0.01 0.10 -0.04 3.26 3.62 1lueA1 HIS 116 HB3 -0.04 0.15 0.15 -0.04 3.20 3.43 1lueA1 HIS 116 HD2 -0.08 0.02 -0.13 -0.04 6.97 6.74 1lueA1 HIS 116 HE1 0.04 -0.06 0.00 -0.04 7.75 7.69 1lueA1 SER 117 H -0.12 0.38 -0.26 -0.55 8.46 7.91 1lueA1 SER 117 HA -0.20 0.03 0.48 -0.75 4.49 4.05 1lueA1 SER 117 HB2 -0.17 0.06 0.17 -0.04 3.95 3.97 1lueA1 SER 117 HB3 -0.14 -0.07 0.01 -0.04 3.93 3.69 1lueA1 ARG 118 H -0.19 0.60 -0.01 -0.55 8.46 8.29 1lueA1 ARG 118 HA -0.27 0.11 0.67 -0.75 4.34 4.10 1lueA1 ARG 118 HB2 -0.40 0.05 0.05 -0.04 1.90 1.56 1lueA1 ARG 118 HB3 -0.62 -0.06 0.03 -0.04 1.80 1.12 1lueA1 ARG 118 HG2 -0.25 -0.02 -0.03 -0.04 1.67 1.32 1lueA1 ARG 118 HG3 -0.21 0.05 0.02 -0.04 1.67 1.49 1lueA1 ARG 118 HD2 -0.32 -0.04 -0.04 -0.04 3.22 2.78 1lueA1 ARG 118 HD3 -0.43 -0.00 -0.05 -0.04 3.22 2.69 1lueA1 HIS 119 H -0.13 0.57 -0.23 -0.55 8.41 8.08 1lueA1 HIS 119 HA -0.03 0.14 0.88 -0.75 4.63 4.87 1lueA1 HIS 119 HB2 -0.06 0.13 0.08 -0.04 3.26 3.36 1lueA1 HIS 119 HB3 0.00 -0.15 0.09 -0.04 3.20 3.09 1lueA1 HIS 119 HD2 -0.08 -0.01 -0.05 -0.04 6.97 6.77 1lueA1 HIS 119 HE1 0.01 0.03 -0.15 -0.04 7.75 7.60 1lueA1 PRO 120 HA 0.02 0.15 0.38 -0.51 4.44 4.47 1lueA1 PRO 120 HB2 -0.04 -0.05 -0.03 -0.04 2.28 2.12 1lueA1 PRO 120 HB3 -0.14 0.16 0.11 -0.04 2.02 2.10 1lueA1 PRO 120 HG2 -0.02 -0.13 0.03 -0.04 2.03 1.87 1lueA1 PRO 120 HG3 -0.07 0.08 0.02 -0.04 2.03 2.02 1lueA1 PRO 120 HD2 -0.08 0.19 -0.27 -0.04 3.68 3.49 1lueA1 PRO 120 HD3 -0.13 0.36 -0.28 -0.04 3.65 3.56 1lueA1 GLY 121 H 0.05 0.17 -0.25 -0.55 8.43 7.85 1lueA1 GLY 121 HA2 0.05 0.06 0.39 -0.51 4.01 4.01 1lueA1 GLY 121 HA3 0.06 0.04 0.25 -0.51 4.01 3.85 1lueA1 ASN 122 H 0.16 0.35 -0.35 -0.55 8.53 8.14 1lueA1 ASN 122 HA 0.17 0.14 0.88 -0.75 4.76 5.21 1lueA1 ASN 122 HB2 0.10 0.06 0.04 -0.04 2.88 3.03 1lueA1 ASN 122 HB3 0.18 -0.04 0.13 -0.04 2.79 3.02 1lueA1 ASN 122 HD21 0.08 0.00 -0.07 -0.04 7.03 6.99 1lueA1 ASN 122 HD22 0.04 0.03 -0.04 -0.04 7.74 7.72 1lueA1 PHE 123 H 0.22 0.33 -0.37 -0.55 8.34 7.97 1lueA1 PHE 123 HA 0.08 0.06 0.77 -0.75 4.62 4.78 1lueA1 PHE 123 HB2 0.11 0.09 -0.23 -0.04 3.15 3.07 1lueA1 PHE 123 HB3 0.09 0.03 0.01 -0.04 3.06 3.14 1lueA1 PHE 123 HD2 0.14 0.06 -0.05 -0.04 7.28 7.40 1lueA1 PHE 123 HE2 0.10 0.03 -0.03 -0.04 7.38 7.44 1lueA1 PHE 123 HZ 0.09 -0.03 -0.00 -0.04 7.32 7.33 1lueA1 GLY 124 H 0.04 0.06 -0.14 -0.55 8.43 7.84 1lueA1 GLY 124 HA2 0.03 0.25 0.57 -0.51 4.01 4.35 1lueA1 GLY 124 HA3 0.00 0.00 0.35 -0.51 4.01 3.85 1lueA1 ALA 125 H -0.02 0.19 0.15 -0.55 8.40 8.17 1lueA1 ALA 125 HA -0.09 0.14 0.34 -0.75 4.34 3.98 1lueA1 ALA 125 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 1lueA1 ASP 126 H -0.05 0.11 -0.10 -0.55 8.40 7.81 1lueA1 ASP 126 HA -0.06 0.10 0.43 -0.75 4.63 4.34 1lueA1 ASP 126 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 1lueA1 ASP 126 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.63 1lueA1 ALA 127 H -0.09 0.08 -0.32 -0.55 8.40 7.52 1lueA1 ALA 127 HA -0.04 0.02 0.41 -0.75 4.34 3.98 1lueA1 ALA 127 HB3 -0.01 0.04 0.03 -0.04 1.41 1.42 1lueA1 GLN 128 H -0.43 0.62 -0.22 -0.55 8.47 7.89 1lueA1 GLN 128 HA -0.86 0.05 0.40 -0.75 4.36 3.19 1lueA1 GLN 128 HB2 -0.81 0.15 -0.02 -0.04 2.15 1.43 1lueA1 GLN 128 HB3 -0.28 0.04 0.04 -0.04 2.02 1.78 1lueA1 GLN 128 HG2 -0.09 -0.06 -0.18 -0.04 2.40 2.04 1lueA1 GLN 128 HG3 -0.06 -0.02 0.03 -0.04 2.39 2.29 1lueA1 GLN 128 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1lueA1 GLN 128 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.55 1lueA1 GLY 129 H -0.16 0.50 -0.23 -0.55 8.43 8.00 1lueA1 GLY 129 HA2 -0.07 0.03 0.42 -0.51 4.01 3.89 1lueA1 GLY 129 HA3 -0.08 0.07 0.30 -0.51 4.01 3.79 1lueA1 ALA 130 H -0.10 0.48 -0.20 -0.55 8.40 8.03 1lueA1 ALA 130 HA -0.14 -0.02 0.48 -0.75 4.34 3.91 1lueA1 ALA 130 HB3 -0.09 0.05 0.14 -0.04 1.41 1.47 1lueA1 MET 131 H -0.02 0.57 -0.14 -0.55 8.47 8.34 1lueA1 MET 131 HA 0.04 -0.00 0.44 -0.75 4.52 4.24 1lueA1 MET 131 HB2 0.32 0.06 0.10 -0.04 2.15 2.58 1lueA1 MET 131 HB3 0.24 0.10 0.14 -0.04 2.03 2.47 1lueA1 MET 131 HG2 0.38 0.03 -0.06 -0.04 2.63 2.94 1lueA1 MET 131 HG3 0.20 -0.02 -0.19 -0.04 2.56 2.50 1lueA1 MET 131 HE3 0.33 0.01 0.00 -0.04 2.10 2.41 1lueA1 ASN 132 H 0.00 0.66 -0.15 -0.55 8.53 8.50 1lueA1 ASN 132 HA 0.05 0.02 0.43 -0.75 4.76 4.51 1lueA1 ASN 132 HB2 0.03 0.04 0.10 -0.04 2.88 3.01 1lueA1 ASN 132 HB3 -0.02 0.10 0.15 -0.04 2.79 2.99 1lueA1 ASN 132 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.88 1lueA1 ASN 132 HD22 -0.02 0.04 -0.08 -0.04 7.74 7.64 1lueA1 LYS 133 H -0.07 0.52 -0.24 -0.55 8.42 8.07 1lueA1 LYS 133 HA -0.05 0.02 0.40 -0.75 4.32 3.93 1lueA1 LYS 133 HB2 -0.10 0.12 0.14 -0.04 1.87 1.99 1lueA1 LYS 133 HB3 -0.19 0.10 0.12 -0.04 1.79 1.77 1lueA1 LYS 133 HG2 -0.16 -0.04 -0.16 -0.04 1.46 1.07 1lueA1 LYS 133 HG3 -0.09 -0.00 0.01 -0.04 1.46 1.34 1lueA1 LYS 133 HD2 -0.11 0.02 -0.01 -0.04 1.69 1.55 1lueA1 LYS 133 HD3 -0.19 -0.08 -0.01 -0.04 1.68 1.35 1lueA1 LYS 133 HE2 -0.12 -0.03 -0.30 -0.04 2.99 2.50 1lueA1 LYS 133 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.82 1lueA1 ALA 134 H -0.13 0.52 -0.20 -0.55 8.40 8.04 1lueA1 ALA 134 HA -0.16 0.01 0.43 -0.75 4.34 3.86 1lueA1 ALA 134 HB3 -0.12 0.03 0.09 -0.04 1.41 1.37 1lueA1 LEU 135 H 0.02 0.59 -0.14 -0.55 8.37 8.30 1lueA1 LEU 135 HA 0.11 0.01 0.50 -0.75 4.35 4.21 1lueA1 LEU 135 HB2 0.07 0.11 0.15 -0.04 1.64 1.93 1lueA1 LEU 135 HB3 0.10 -0.06 0.05 -0.04 1.64 1.70 1lueA1 LEU 135 HG 0.04 0.18 0.07 -0.04 1.64 1.90 1lueA1 LEU 135 HD13 0.10 -0.03 -0.00 -0.04 0.93 0.96 1lueA1 LEU 135 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 1lueA1 GLU 136 H 0.03 0.61 -0.18 -0.55 8.60 8.51 1lueA1 GLU 136 HA 0.03 0.00 0.42 -0.75 4.29 3.99 1lueA1 GLU 136 HB2 -0.01 0.11 0.16 -0.04 2.09 2.31 1lueA1 GLU 136 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.90 1lueA1 GLU 136 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 1lueA1 GLU 136 HG3 0.01 0.29 0.03 -0.04 2.34 2.63 1lueA1 LEU 137 H 0.04 0.49 -0.25 -0.55 8.37 8.11 1lueA1 LEU 137 HA 0.04 0.05 0.40 -0.75 4.35 4.08 1lueA1 LEU 137 HB2 0.04 0.04 0.07 -0.04 1.64 1.75 1lueA1 LEU 137 HB3 0.15 0.13 0.16 -0.04 1.64 2.04 1lueA1 LEU 137 HG 0.31 -0.06 -0.22 -0.04 1.64 1.62 1lueA1 LEU 137 HD13 0.07 0.01 0.05 -0.04 0.93 1.02 1lueA1 LEU 137 HD23 0.25 -0.02 -0.00 -0.04 0.89 1.08 1lueA1 PHE 138 H 0.23 0.50 -0.18 -0.55 8.34 8.34 1lueA1 PHE 138 HA -0.12 -0.01 0.42 -0.75 4.62 4.16 1lueA1 PHE 138 HB2 -0.04 -0.00 0.09 -0.04 3.15 3.16 1lueA1 PHE 138 HB3 -0.03 0.13 0.21 -0.04 3.06 3.33 1lueA1 PHE 138 HD2 -0.14 0.03 -0.03 -0.04 7.28 7.10 1lueA1 PHE 138 HE2 -0.10 -0.00 -0.06 -0.04 7.38 7.18 1lueA1 PHE 138 HZ -0.11 0.00 -0.07 -0.04 7.32 7.10 1lueA1 ARG 139 H 0.05 0.64 -0.15 -0.55 8.46 8.45 1lueA1 ARG 139 HA -0.46 -0.01 0.41 -0.75 4.34 3.52 1lueA1 ARG 139 HB2 -0.04 0.12 0.12 -0.04 1.90 2.06 1lueA1 ARG 139 HB3 -0.11 -0.07 -0.00 -0.04 1.80 1.57 1lueA1 ARG 139 HG2 0.03 -0.08 -0.04 -0.04 1.67 1.54 1lueA1 ARG 139 HG3 0.14 0.25 0.02 -0.04 1.67 2.04 1lueA1 ARG 139 HD2 -0.02 -0.04 -0.15 -0.04 3.22 2.96 1lueA1 ARG 139 HD3 0.07 0.08 -0.37 -0.04 3.22 2.96 1lueA1 LYS 140 H -0.07 0.61 -0.18 -0.55 8.42 8.23 1lueA1 LYS 140 HA -0.09 -0.00 0.47 -0.75 4.32 3.93 1lueA1 LYS 140 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 1lueA1 LYS 140 HB3 -0.02 0.11 0.19 -0.04 1.79 2.03 1lueA1 LYS 140 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.19 1lueA1 LYS 140 HG3 -0.04 -0.06 0.05 -0.04 1.46 1.36 1lueA1 LYS 140 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1lueA1 LYS 140 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 1lueA1 LYS 140 HE2 -0.00 0.12 0.02 -0.04 2.99 3.08 1lueA1 LYS 140 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1lueA1 ASP 141 H -0.08 0.65 -0.05 -0.55 8.40 8.37 1lueA1 ASP 141 HA -0.04 0.04 0.51 -0.75 4.63 4.38 1lueA1 ASP 141 HB2 -0.05 0.11 0.15 -0.04 2.71 2.88 1lueA1 ASP 141 HB3 0.01 -0.08 0.01 -0.04 2.70 2.60 1lueA1 ILE 142 H -0.39 0.62 -0.11 -0.55 8.25 7.83 1lueA1 ILE 142 HA -0.27 0.02 0.47 -0.75 4.18 3.65 1lueA1 ILE 142 HB -0.85 0.13 0.11 -0.04 1.89 1.24 1lueA1 ILE 142 HG12 -0.48 0.01 -0.05 -0.04 1.49 0.93 1lueA1 ILE 142 HG13 -0.49 -0.08 0.04 -0.04 1.21 0.64 1lueA1 ILE 142 HG23 -0.61 0.03 -0.01 -0.04 0.93 0.29 1lueA1 ILE 142 HD13 -0.20 -0.01 -0.03 -0.04 0.88 0.61 1lueA1 ALA 143 H -0.29 0.59 -0.22 -0.55 8.40 7.93 1lueA1 ALA 143 HA -0.34 -0.07 0.46 -0.75 4.34 3.64 1lueA1 ALA 143 HB3 -0.15 0.05 0.14 -0.04 1.41 1.40 1lueA1 ALA 144 H -0.10 0.47 -0.21 -0.55 8.40 8.01 1lueA1 ALA 144 HA -0.02 0.02 0.45 -0.75 4.34 4.03 1lueA1 ALA 144 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 1lueA1 LYS 145 H -0.05 0.42 -0.25 -0.55 8.42 7.98 1lueA1 LYS 145 HA 0.03 0.03 0.46 -0.75 4.32 4.09 1lueA1 LYS 145 HB2 -0.01 0.13 0.19 -0.04 1.87 2.13 1lueA1 LYS 145 HB3 0.07 -0.04 -0.02 -0.04 1.79 1.75 1lueA1 LYS 145 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 1lueA1 LYS 145 HG3 0.02 -0.04 0.00 -0.04 1.46 1.40 1lueA1 LYS 145 HD2 0.00 -0.11 -0.12 -0.04 1.69 1.42 1lueA1 LYS 145 HD3 -0.04 0.71 0.24 -0.04 1.68 2.54 1lueA1 LYS 145 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.84 1lueA1 LYS 145 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 1lueA1 TYR 146 H 0.12 0.57 -0.10 -0.55 8.29 8.33 1lueA1 TYR 146 HA 0.07 0.08 0.41 -0.75 4.56 4.36 1lueA1 TYR 146 HB2 -0.04 0.26 0.29 -0.04 3.06 3.52 1lueA1 TYR 146 HB3 -0.03 -0.37 0.10 -0.04 2.98 2.64 1lueA1 TYR 146 HD2 -0.06 -0.18 0.04 -0.04 7.15 6.91 1lueA1 TYR 146 HE2 0.10 0.04 0.02 -0.04 6.85 6.97 1lueA1 LYS 147 H 0.09 0.49 -0.25 -0.55 8.42 8.20 1lueA1 LYS 147 HA 0.03 0.01 0.36 -0.75 4.32 3.96 1lueA1 LYS 147 HB2 0.02 0.20 0.17 -0.04 1.87 2.22 1lueA1 LYS 147 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1lueA1 LYS 147 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1lueA1 LYS 147 HG3 0.02 0.23 0.18 -0.04 1.46 1.85 1lueA1 LYS 147 HD2 -0.01 -0.00 0.10 -0.04 1.69 1.73 1lueA1 LYS 147 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1lueA1 LYS 147 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1lueA1 LYS 147 HE3 -0.04 0.02 -0.32 -0.04 2.99 2.61 1lueA1 GLU 148 H 0.04 0.41 -0.09 -0.55 8.60 8.42 1lueA1 GLU 148 HA 0.02 0.03 0.42 -0.75 4.29 4.00 1lueA1 GLU 148 HB2 0.03 0.08 0.14 -0.04 2.09 2.30 1lueA1 GLU 148 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 1lueA1 GLU 148 HG2 0.01 -0.05 0.05 -0.04 2.34 2.32 1lueA1 GLU 148 HG3 0.02 0.26 0.14 -0.04 2.34 2.72 1lueA1 LEU 149 H 0.06 0.40 -0.36 -0.55 8.37 7.92 1lueA1 LEU 149 HA 0.02 0.06 0.55 -0.75 4.35 4.22 1lueA1 LEU 149 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 1lueA1 LEU 149 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 1lueA1 LEU 149 HG 0.06 0.12 -0.01 -0.04 1.64 1.77 1lueA1 LEU 149 HD13 0.08 -0.04 -0.23 -0.04 0.93 0.70 1lueA1 LEU 149 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1lueA1 GLY 150 H 0.04 0.33 -0.40 -0.55 8.43 7.85 1lueA1 GLY 150 HA2 0.02 0.03 0.25 -0.51 4.01 3.80 1lueA1 GLY 150 HA3 0.01 0.10 0.64 -0.51 4.01 4.25 1lueA1 TYR 151 H 0.09 0.49 0.02 -0.55 8.29 8.35 1lueA1 TYR 151 HA -0.10 0.24 0.81 -0.75 4.56 4.76 1lueA1 TYR 151 HB2 -0.23 0.07 -0.12 -0.04 3.06 2.74 1lueA1 TYR 151 HB3 -0.31 -0.18 0.12 -0.04 2.98 2.57 1lueA1 TYR 151 HD2 -0.91 0.02 -0.02 -0.04 7.15 6.20 1lueA1 TYR 151 HE2 -0.21 0.13 -0.15 -0.04 6.85 6.57 1lueA1 GLN 152 H 0.06 0.02 -0.30 -0.55 8.47 7.71 1lueA1 GLN 152 HA 0.00 -0.07 0.29 -0.75 4.36 3.83 1lueA1 GLN 152 HB2 -0.00 -0.07 -0.05 -0.04 2.15 1.99 1lueA1 GLN 152 HB3 -0.05 0.15 -0.23 -0.04 2.02 1.85 1lueA1 GLN 152 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.30 1lueA1 GLN 152 HG3 -0.07 0.03 -0.02 -0.04 2.39 2.30 1lueA1 GLN 152 HE21 -0.07 -0.05 -0.10 -0.04 6.97 6.71 1lueA1 GLN 152 HE22 -0.08 0.02 -0.21 -0.04 7.69 7.38 1lueA1 GLY 153 H -0.25 0.01 -0.05 -0.55 8.43 7.59 1lueA1 GLY 153 HA2 -0.22 0.11 0.23 -0.51 4.01 3.62 1lueA1 GLY 153 HA3 -0.48 0.25 0.19 -0.51 4.01 3.46