============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 4 1.000 30.640 12.883 17.206 -99.200 -91.000 HIS 16 0.900 15.751 5.132 18.853 -99.200 -91.000 PHE 29 1.000 2.566 6.662 26.781 -99.200 -91.000 TYR 35 0.840 3.014 9.543 31.986 -99.200 -91.000 PHE 38 1.000 8.254 7.090 29.733 -99.200 -91.000 PHE 45 1.000 19.347 8.700 29.522 -99.200 -91.000 HIS 46 0.900 15.702 12.971 30.610 -99.200 -91.000 HIS 51 0.900 27.514 14.097 34.893 -99.200 -91.000 TYR 53 0.840 21.468 17.914 28.395 -99.200 -91.000 TYR 67 0.840 20.351 28.814 30.368 -99.200 -91.000 TYR 71 0.840 16.827 15.591 37.979 -99.200 -91.000 TYR 86 0.840 12.727 6.285 41.314 -99.200 -91.000 PHE 88 1.000 19.339 3.258 39.435 -99.200 -91.000 TYR 94 0.840 29.409 13.259 38.235 -99.200 -91.000 TRP 103 1.040 26.689 8.133 28.991 -99.200 -91.000 TRP6 103 1.020 25.184 7.294 30.609 -99.200 -91.000 TYR 105 0.840 23.281 10.545 19.084 -99.200 -91.000 PHE 116 1.000 4.691 6.145 19.260 -99.200 -91.000 PHE 118 1.000 3.564 16.760 24.041 -99.200 -91.000 HIS 120 0.900 0.621 6.573 21.322 -99.200 -91.000 TYR 126 0.840 -1.058 11.904 32.716 -99.200 -91.000 HIS 130 0.900 -1.382 17.651 35.531 -99.200 -91.000 HIS 134 0.900 9.162 13.448 30.433 -99.200 -91.000 HIS 138 0.900 14.060 24.490 22.210 -99.200 -91.000 HIS 145 0.900 16.827 22.373 21.108 -99.200 -91.000 TRP 146 1.040 18.509 16.313 15.820 -99.200 -91.000 TRP6 146 1.020 19.725 15.358 17.611 -99.200 -91.000 PHE 149 1.000 23.009 18.564 21.011 -99.200 -91.000 HIS 152 0.900 25.886 24.913 18.830 -99.200 -91.000 PHE 174 1.000 20.336 4.975 22.484 -99.200 -91.000 PHE 176 1.000 21.903 4.216 34.103 -99.200 -91.000 TYR 177 0.840 15.401 4.924 28.764 -99.200 -91.000 PHE 185 1.000 7.976 0.364 33.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p3uA1 ALA 8 HA 0.00 0.00 0.12 -0.75 4.34 3.72 1p3uA1 ALA 8 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.31 1p3uA1 LEU 9 H 0.01 -0.07 0.08 -0.55 8.37 7.85 1p3uA1 LEU 9 HA 0.01 0.17 0.53 -0.75 4.35 4.30 1p3uA1 LEU 9 HB2 0.00 0.19 -0.20 -0.04 1.64 1.59 1p3uA1 LEU 9 HB3 0.00 -0.13 -0.04 -0.04 1.64 1.43 1p3uA1 LEU 9 HG -0.00 -0.05 -0.18 -0.04 1.64 1.37 1p3uA1 LEU 9 HD13 0.00 0.01 0.10 -0.04 0.93 1.00 1p3uA1 LEU 9 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 1p3uA1 THR 10 H 0.01 0.01 0.19 -0.55 8.28 7.94 1p3uA1 THR 10 HA 0.03 0.36 0.94 -0.75 4.39 4.96 1p3uA1 THR 10 HB 0.01 -0.00 0.19 -0.04 4.32 4.48 1p3uA1 THR 10 HG23 -0.01 0.06 -0.11 -0.04 1.22 1.11 1p3uA1 PHE 11 H 0.14 0.27 0.19 -0.55 8.34 8.39 1p3uA1 PHE 11 HA -0.06 0.12 0.43 -0.75 4.62 4.36 1p3uA1 PHE 11 HB2 -0.06 0.11 0.15 -0.04 3.15 3.31 1p3uA1 PHE 11 HB3 -0.08 -0.02 0.16 -0.04 3.06 3.08 1p3uA1 PHE 11 HD2 -0.08 0.06 -0.08 -0.04 7.28 7.14 1p3uA1 PHE 11 HE2 -0.06 0.04 -0.03 -0.04 7.38 7.29 1p3uA1 PHE 11 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.14 1p3uA1 ALA 12 H -0.08 0.15 -0.04 -0.55 8.40 7.89 1p3uA1 ALA 12 HA -0.49 0.11 0.37 -0.75 4.34 3.58 1p3uA1 ALA 12 HB3 -0.14 0.04 0.06 -0.04 1.41 1.33 1p3uA1 LYS 13 H -0.05 0.04 -0.37 -0.55 8.42 7.49 1p3uA1 LYS 13 HA 0.00 0.12 0.49 -0.75 4.32 4.18 1p3uA1 LYS 13 HB2 -0.00 -0.19 0.14 -0.04 1.87 1.77 1p3uA1 LYS 13 HB3 0.00 0.09 0.04 -0.04 1.79 1.88 1p3uA1 LYS 13 HG2 0.03 0.08 -0.00 -0.04 1.46 1.52 1p3uA1 LYS 13 HG3 -0.00 -0.06 0.00 -0.04 1.46 1.35 1p3uA1 LYS 13 HD2 0.00 -0.11 -0.00 -0.04 1.69 1.54 1p3uA1 LYS 13 HD3 0.01 0.08 -0.03 -0.04 1.68 1.69 1p3uA1 LYS 13 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1p3uA1 LYS 13 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1p3uA1 ARG 14 H -0.04 0.43 -0.16 -0.55 8.46 8.14 1p3uA1 ARG 14 HA -0.01 0.10 0.55 -0.75 4.34 4.22 1p3uA1 ARG 14 HB2 0.06 0.08 0.15 -0.04 1.90 2.15 1p3uA1 ARG 14 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 1p3uA1 ARG 14 HG2 0.02 0.08 -0.01 -0.04 1.67 1.72 1p3uA1 ARG 14 HG3 0.03 0.07 -0.00 -0.04 1.67 1.73 1p3uA1 ARG 14 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 1p3uA1 ARG 14 HD3 0.03 0.06 -0.11 -0.04 3.22 3.16 1p3uA1 LEU 15 H -0.26 0.44 -0.16 -0.55 8.37 7.84 1p3uA1 LEU 15 HA -0.21 0.02 0.36 -0.75 4.35 3.77 1p3uA1 LEU 15 HB2 -0.74 0.12 0.18 -0.04 1.64 1.16 1p3uA1 LEU 15 HB3 -1.34 0.00 -0.06 -0.04 1.64 0.19 1p3uA1 LEU 15 HG -0.77 0.03 -0.02 -0.04 1.64 0.84 1p3uA1 LEU 15 HD13 -1.12 -0.03 -0.10 -0.04 0.93 -0.36 1p3uA1 LEU 15 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 1p3uA1 LYS 16 H -0.13 0.44 -0.15 -0.55 8.42 8.02 1p3uA1 LYS 16 HA 0.17 0.03 0.34 -0.75 4.32 4.10 1p3uA1 LYS 16 HB2 0.17 0.03 0.11 -0.04 1.87 2.14 1p3uA1 LYS 16 HB3 0.04 0.05 0.18 -0.04 1.79 2.02 1p3uA1 LYS 16 HG2 0.03 0.02 -0.23 -0.04 1.46 1.24 1p3uA1 LYS 16 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.44 1p3uA1 LYS 16 HD2 0.13 -0.01 -0.02 -0.04 1.69 1.75 1p3uA1 LYS 16 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1p3uA1 LYS 16 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 1p3uA1 LYS 16 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1p3uA1 ALA 17 H -0.01 0.62 -0.10 -0.55 8.40 8.37 1p3uA1 ALA 17 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 1p3uA1 ALA 17 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1p3uA1 ASP 18 H -0.01 0.60 -0.21 -0.55 8.40 8.23 1p3uA1 ASP 18 HA 0.01 0.05 0.48 -0.75 4.63 4.42 1p3uA1 ASP 18 HB2 0.01 0.10 0.10 -0.04 2.71 2.88 1p3uA1 ASP 18 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 1p3uA1 THR 19 H 0.03 0.44 -0.37 -0.55 8.28 7.83 1p3uA1 THR 19 HA -0.00 0.17 1.07 -0.75 4.39 4.87 1p3uA1 THR 19 HB 0.14 -0.11 0.11 -0.04 4.32 4.43 1p3uA1 THR 19 HG23 0.18 -0.01 -0.16 -0.04 1.22 1.19 1p3uA1 THR 20 H -0.01 0.44 0.01 -0.55 8.28 8.17 1p3uA1 THR 20 HA -0.07 0.04 0.45 -0.75 4.39 4.05 1p3uA1 THR 20 HB -0.03 0.06 0.14 -0.04 4.32 4.45 1p3uA1 THR 20 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.04 1p3uA1 ALA 21 H -0.05 0.20 -0.14 -0.55 8.40 7.87 1p3uA1 ALA 21 HA -0.05 0.09 0.43 -0.75 4.34 4.05 1p3uA1 ALA 21 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1p3uA1 VAL 22 H -0.13 0.15 -0.22 -0.55 8.24 7.49 1p3uA1 VAL 22 HA -0.14 0.08 0.39 -0.75 4.13 3.71 1p3uA1 VAL 22 HB -0.09 0.01 0.09 -0.04 2.12 2.08 1p3uA1 VAL 22 HG13 -0.40 0.01 0.04 -0.04 0.97 0.58 1p3uA1 VAL 22 HG23 -0.10 0.01 -0.04 -0.04 0.95 0.78 1p3uA1 HIS 23 H -0.35 0.56 -0.17 -0.55 8.41 7.90 1p3uA1 HIS 23 HA -0.87 0.02 0.44 -0.75 4.63 3.46 1p3uA1 HIS 23 HB2 -0.57 0.02 0.09 -0.04 3.26 2.77 1p3uA1 HIS 23 HB3 -0.27 0.10 0.20 -0.04 3.20 3.19 1p3uA1 HIS 23 HD2 0.12 0.01 -0.02 -0.04 6.97 7.02 1p3uA1 HIS 23 HE1 -0.10 0.01 -0.05 -0.04 7.75 7.56 1p3uA1 ASP 24 H -0.06 0.65 -0.10 -0.55 8.40 8.35 1p3uA1 ASP 24 HA -0.09 -0.02 0.47 -0.75 4.63 4.25 1p3uA1 ASP 24 HB2 -0.05 0.14 0.17 -0.04 2.71 2.92 1p3uA1 ASP 24 HB3 -0.05 -0.03 0.07 -0.04 2.70 2.65 1p3uA1 SER 25 H -0.15 0.36 -0.38 -0.55 8.46 7.74 1p3uA1 SER 25 HA -0.09 0.03 0.42 -0.75 4.49 4.10 1p3uA1 SER 25 HB2 -0.06 -0.05 0.07 -0.04 3.95 3.87 1p3uA1 SER 25 HB3 -0.08 0.06 0.11 -0.04 3.93 3.97 1p3uA1 VAL 26 H -0.24 0.45 -0.23 -0.55 8.24 7.67 1p3uA1 VAL 26 HA -0.06 0.03 0.48 -0.75 4.13 3.83 1p3uA1 VAL 26 HB -0.34 0.16 0.24 -0.04 2.12 2.13 1p3uA1 VAL 26 HG13 -0.17 -0.02 -0.13 -0.04 0.97 0.61 1p3uA1 VAL 26 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 1p3uA1 ASP 27 H -0.34 0.60 -0.01 -0.55 8.40 8.11 1p3uA1 ASP 27 HA -0.16 -0.01 0.35 -0.75 4.63 4.06 1p3uA1 ASP 27 HB2 -0.31 -0.00 0.12 -0.04 2.71 2.48 1p3uA1 ASP 27 HB3 -0.17 0.14 0.21 -0.04 2.70 2.83 1p3uA1 ASN 28 H -0.12 0.64 -0.19 -0.55 8.53 8.32 1p3uA1 ASN 28 HA -0.08 0.02 0.25 -0.75 4.76 4.20 1p3uA1 ASN 28 HB2 -0.07 0.06 0.09 -0.04 2.88 2.92 1p3uA1 ASN 28 HB3 -0.06 -0.06 -0.07 -0.04 2.79 2.56 1p3uA1 ASN 28 HD21 -0.06 -0.01 -0.16 -0.04 7.03 6.76 1p3uA1 ASN 28 HD22 -0.06 -0.08 -0.12 -0.04 7.74 7.44 1p3uA1 LEU 29 H -0.08 0.51 -0.25 -0.55 8.37 8.01 1p3uA1 LEU 29 HA -0.07 -0.01 0.37 -0.75 4.35 3.88 1p3uA1 LEU 29 HB2 -0.05 -0.00 0.14 -0.04 1.64 1.68 1p3uA1 LEU 29 HB3 -0.04 0.05 0.15 -0.04 1.64 1.76 1p3uA1 LEU 29 HG -0.08 -0.01 -0.23 -0.04 1.64 1.28 1p3uA1 LEU 29 HD13 -0.06 -0.04 -0.20 -0.04 0.93 0.59 1p3uA1 LEU 29 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1p3uA1 VAL 30 H -0.05 0.76 -0.05 -0.55 8.24 8.36 1p3uA1 VAL 30 HA -0.12 0.01 0.35 -0.75 4.13 3.61 1p3uA1 VAL 30 HB -0.01 0.12 0.15 -0.04 2.12 2.33 1p3uA1 VAL 30 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.72 1p3uA1 VAL 30 HG23 0.19 0.01 -0.01 -0.04 0.95 1.09 1p3uA1 MET 31 H -0.06 0.60 -0.11 -0.55 8.47 8.34 1p3uA1 MET 31 HA -0.04 -0.03 0.42 -0.75 4.52 4.12 1p3uA1 MET 31 HB2 -0.05 0.10 0.09 -0.04 2.15 2.25 1p3uA1 MET 31 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.96 1p3uA1 MET 31 HG2 -0.04 0.17 0.05 -0.04 2.63 2.77 1p3uA1 MET 31 HG3 -0.05 -0.01 -0.01 -0.04 2.56 2.45 1p3uA1 MET 31 HE3 0.12 -0.00 -0.01 -0.04 2.10 2.16 1p3uA1 SER 32 H -0.08 0.51 -0.26 -0.55 8.46 8.08 1p3uA1 SER 32 HA -0.05 -0.02 0.38 -0.75 4.49 4.04 1p3uA1 SER 32 HB2 -0.08 0.11 0.15 -0.04 3.95 4.09 1p3uA1 SER 32 HB3 -0.05 -0.06 0.04 -0.04 3.93 3.81 1p3uA1 VAL 33 H -0.20 0.43 -0.33 -0.55 8.24 7.58 1p3uA1 VAL 33 HA -0.11 0.12 0.64 -0.75 4.13 4.02 1p3uA1 VAL 33 HB -0.63 -0.04 0.11 -0.04 2.12 1.53 1p3uA1 VAL 33 HG13 -0.25 0.01 -0.08 -0.04 0.97 0.60 1p3uA1 VAL 33 HG23 -0.91 0.02 -0.05 -0.04 0.95 -0.03 1p3uA1 GLN 34 H -0.09 0.44 -0.52 -0.55 8.47 7.76 1p3uA1 GLN 34 HA -0.02 0.04 0.36 -0.75 4.36 3.98 1p3uA1 GLN 34 HB2 0.03 0.14 -0.24 -0.04 2.15 2.04 1p3uA1 GLN 34 HB3 0.04 -0.20 0.16 -0.04 2.02 1.97 1p3uA1 GLN 34 HG2 -0.01 0.20 -0.04 -0.04 2.40 2.51 1p3uA1 GLN 34 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.30 1p3uA1 GLN 34 HE21 0.02 -0.05 0.00 -0.04 6.97 6.91 1p3uA1 GLN 34 HE22 0.01 0.03 0.01 -0.04 7.69 7.71 1p3uA1 PRO 35 HA 0.02 0.16 0.30 -0.51 4.44 4.41 1p3uA1 PRO 35 HB2 -1.03 -0.02 -0.03 -0.04 2.28 1.17 1p3uA1 PRO 35 HB3 -0.32 0.05 0.02 -0.04 2.02 1.73 1p3uA1 PRO 35 HG2 -0.88 -0.03 -0.04 -0.04 2.03 1.04 1p3uA1 PRO 35 HG3 -0.48 0.01 -0.09 -0.04 2.03 1.43 1p3uA1 PRO 35 HD2 -0.10 0.06 0.17 -0.04 3.68 3.77 1p3uA1 PRO 35 HD3 -0.23 0.49 0.03 -0.04 3.65 3.91 1p3uA1 PHE 36 H -0.02 0.10 -0.35 -0.55 8.34 7.52 1p3uA1 PHE 36 HA 0.13 0.25 0.91 -0.75 4.62 5.16 1p3uA1 PHE 36 HB2 -0.01 -0.01 -0.03 -0.04 3.15 3.06 1p3uA1 PHE 36 HB3 -0.01 0.07 0.09 -0.04 3.06 3.17 1p3uA1 PHE 36 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 1p3uA1 PHE 36 HE2 0.06 -0.01 -0.09 -0.04 7.38 7.31 1p3uA1 PHE 36 HZ -0.06 -0.05 -0.02 -0.04 7.32 7.15 1p3uA1 VAL 37 H 0.09 0.38 -0.23 -0.55 8.24 7.93 1p3uA1 VAL 37 HA 0.08 0.10 0.44 -0.75 4.13 4.00 1p3uA1 VAL 37 HB 0.06 -0.01 0.10 -0.04 2.12 2.23 1p3uA1 VAL 37 HG13 0.07 0.05 -0.04 -0.04 0.97 1.02 1p3uA1 VAL 37 HG23 0.04 -0.01 0.06 -0.04 0.95 0.99 1p3uA1 SER 38 H 0.12 0.25 -0.18 -0.55 8.46 8.10 1p3uA1 SER 38 HA 0.07 0.20 0.55 -0.75 4.49 4.55 1p3uA1 SER 38 HB2 0.06 -0.07 0.15 -0.04 3.95 4.05 1p3uA1 SER 38 HB3 0.06 0.23 -0.18 -0.04 3.93 3.99 1p3uA1 LYS 39 H 0.09 0.22 0.17 -0.55 8.42 8.35 1p3uA1 LYS 39 HA 0.25 0.14 0.45 -0.75 4.32 4.41 1p3uA1 LYS 39 HB2 0.13 0.06 0.16 -0.04 1.87 2.19 1p3uA1 LYS 39 HB3 0.10 -0.04 0.15 -0.04 1.79 1.95 1p3uA1 LYS 39 HG2 0.12 0.00 -0.12 -0.04 1.46 1.42 1p3uA1 LYS 39 HG3 0.22 0.03 0.09 -0.04 1.46 1.75 1p3uA1 LYS 39 HD2 0.13 -0.00 0.05 -0.04 1.69 1.82 1p3uA1 LYS 39 HD3 0.09 -0.03 0.02 -0.04 1.68 1.71 1p3uA1 LYS 39 HE2 0.08 0.10 0.06 -0.04 2.99 3.19 1p3uA1 LYS 39 HE3 0.13 -0.02 0.06 -0.04 2.99 3.12 1p3uA1 GLU 40 H 0.08 0.07 -0.11 -0.55 8.60 8.09 1p3uA1 GLU 40 HA 0.03 0.12 0.40 -0.75 4.29 4.09 1p3uA1 GLU 40 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 1p3uA1 GLU 40 HB3 0.03 -0.00 0.02 -0.04 1.99 2.00 1p3uA1 GLU 40 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.21 1p3uA1 GLU 40 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 1p3uA1 ASN 41 H 0.09 0.05 -0.29 -0.55 8.53 7.83 1p3uA1 ASN 41 HA 0.02 0.10 0.56 -0.75 4.76 4.70 1p3uA1 ASN 41 HB2 0.11 -0.17 0.12 -0.04 2.88 2.90 1p3uA1 ASN 41 HB3 0.17 0.15 0.05 -0.04 2.79 3.12 1p3uA1 ASN 41 HD21 0.18 -0.04 0.06 -0.04 7.03 7.20 1p3uA1 ASN 41 HD22 0.16 0.52 0.17 -0.04 7.74 8.55 1p3uA1 TYR 42 H 0.24 0.45 -0.05 -0.55 8.29 8.38 1p3uA1 TYR 42 HA 0.06 0.16 0.58 -0.75 4.56 4.61 1p3uA1 TYR 42 HB2 0.19 0.06 0.18 -0.04 3.06 3.45 1p3uA1 TYR 42 HB3 0.17 0.03 0.16 -0.04 2.98 3.31 1p3uA1 TYR 42 HD2 -0.06 0.07 -0.04 -0.04 7.15 7.07 1p3uA1 TYR 42 HE2 0.09 0.01 -0.01 -0.04 6.85 6.90 1p3uA1 ILE 43 H 0.10 0.48 -0.25 -0.55 8.25 8.03 1p3uA1 ILE 43 HA -0.10 0.01 0.45 -0.75 4.18 3.79 1p3uA1 ILE 43 HB -0.02 0.15 0.18 -0.04 1.89 2.16 1p3uA1 ILE 43 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1p3uA1 ILE 43 HG13 0.10 0.15 0.10 -0.04 1.21 1.51 1p3uA1 ILE 43 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 1p3uA1 ILE 43 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1p3uA1 LYS 44 H -0.12 0.37 -0.22 -0.55 8.42 7.90 1p3uA1 LYS 44 HA -0.37 0.00 0.45 -0.75 4.32 3.65 1p3uA1 LYS 44 HB2 -0.53 0.15 0.20 -0.04 1.87 1.65 1p3uA1 LYS 44 HB3 -1.37 -0.02 -0.04 -0.04 1.79 0.33 1p3uA1 LYS 44 HG2 -0.38 -0.01 0.08 -0.04 1.46 1.10 1p3uA1 LYS 44 HG3 -0.25 0.10 0.11 -0.04 1.46 1.38 1p3uA1 LYS 44 HD2 -0.28 -0.05 0.01 -0.04 1.69 1.33 1p3uA1 LYS 44 HD3 -0.63 0.10 0.07 -0.04 1.68 1.18 1p3uA1 LYS 44 HE2 -0.17 0.04 0.04 -0.04 2.99 2.86 1p3uA1 LYS 44 HE3 -0.12 -0.07 -0.02 -0.04 2.99 2.74 1p3uA1 PHE 45 H 0.08 0.51 -0.26 -0.55 8.34 8.12 1p3uA1 PHE 45 HA 0.14 0.00 0.42 -0.75 4.62 4.43 1p3uA1 PHE 45 HB2 0.02 0.04 0.14 -0.04 3.15 3.32 1p3uA1 PHE 45 HB3 -0.31 0.23 0.22 -0.04 3.06 3.16 1p3uA1 PHE 45 HD2 -0.16 0.06 -0.04 -0.04 7.28 7.10 1p3uA1 PHE 45 HE2 0.21 -0.02 -0.07 -0.04 7.38 7.45 1p3uA1 PHE 45 HZ 0.21 -0.02 -0.07 -0.04 7.32 7.40 1p3uA1 LEU 46 H -0.25 0.62 -0.11 -0.55 8.37 8.09 1p3uA1 LEU 46 HA -0.45 -0.05 0.41 -0.75 4.35 3.52 1p3uA1 LEU 46 HB2 -0.23 0.15 0.14 -0.04 1.64 1.65 1p3uA1 LEU 46 HB3 -0.22 -0.08 -0.01 -0.04 1.64 1.29 1p3uA1 LEU 46 HG -0.66 0.26 0.05 -0.04 1.64 1.25 1p3uA1 LEU 46 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1p3uA1 LEU 46 HD23 -0.14 -0.01 -0.00 -0.04 0.89 0.69 1p3uA1 LYS 47 H -0.31 0.56 -0.29 -0.55 8.42 7.83 1p3uA1 LYS 47 HA -0.28 -0.02 0.46 -0.75 4.32 3.72 1p3uA1 LYS 47 HB2 -0.53 0.18 0.16 -0.04 1.87 1.64 1p3uA1 LYS 47 HB3 -1.36 -0.09 -0.01 -0.04 1.79 0.29 1p3uA1 LYS 47 HG2 -0.59 -0.09 0.01 -0.04 1.46 0.74 1p3uA1 LYS 47 HG3 -0.36 0.23 0.05 -0.04 1.46 1.34 1p3uA1 LYS 47 HD2 -0.42 0.05 -0.03 -0.04 1.69 1.25 1p3uA1 LYS 47 HD3 -0.94 -0.05 -0.01 -0.04 1.68 0.64 1p3uA1 LYS 47 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1p3uA1 LYS 47 HE3 -0.15 0.02 -0.06 -0.04 2.99 2.76 1p3uA1 LEU 48 H -0.27 0.57 -0.17 -0.55 8.37 7.95 1p3uA1 LEU 48 HA -0.19 -0.02 0.36 -0.75 4.35 3.75 1p3uA1 LEU 48 HB2 -0.10 0.04 0.07 -0.04 1.64 1.60 1p3uA1 LEU 48 HB3 -0.22 0.23 0.23 -0.04 1.64 1.84 1p3uA1 LEU 48 HG -0.45 -0.04 -0.29 -0.04 1.64 0.83 1p3uA1 LEU 48 HD13 -0.76 -0.03 -0.07 -0.04 0.93 0.03 1p3uA1 LEU 48 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 1p3uA1 GLN 49 H -0.40 0.65 -0.12 -0.55 8.47 8.06 1p3uA1 GLN 49 HA 0.10 -0.03 0.35 -0.75 4.36 4.03 1p3uA1 GLN 49 HB2 -0.42 0.13 0.12 -0.04 2.15 1.94 1p3uA1 GLN 49 HB3 -0.19 -0.09 -0.02 -0.04 2.02 1.67 1p3uA1 GLN 49 HG2 -1.05 0.15 0.04 -0.04 2.40 1.50 1p3uA1 GLN 49 HG3 -0.72 -0.01 -0.07 -0.04 2.39 1.54 1p3uA1 GLN 49 HE21 0.39 0.00 -0.07 -0.04 6.97 7.25 1p3uA1 GLN 49 HE22 0.69 0.00 -0.10 -0.04 7.69 8.24 1p3uA1 SER 50 H -0.09 0.63 -0.31 -0.55 8.46 8.15 1p3uA1 SER 50 HA 0.19 -0.08 0.35 -0.75 4.49 4.20 1p3uA1 SER 50 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 1p3uA1 SER 50 HB3 0.14 0.18 0.18 -0.04 3.93 4.39 1p3uA1 VAL 51 H 0.09 0.59 -0.19 -0.55 8.24 8.17 1p3uA1 VAL 51 HA 0.09 0.00 0.44 -0.75 4.13 3.91 1p3uA1 VAL 51 HB -0.11 0.15 0.17 -0.04 2.12 2.28 1p3uA1 VAL 51 HG13 -0.39 -0.03 -0.10 -0.04 0.97 0.41 1p3uA1 VAL 51 HG23 0.23 0.06 0.00 -0.04 0.95 1.20 1p3uA1 PHE 52 H 0.17 0.57 -0.04 -0.55 8.34 8.49 1p3uA1 PHE 52 HA 0.24 0.01 0.39 -0.75 4.62 4.50 1p3uA1 PHE 52 HB2 0.07 0.05 0.10 -0.04 3.15 3.32 1p3uA1 PHE 52 HB3 0.05 0.08 0.11 -0.04 3.06 3.27 1p3uA1 PHE 52 HD2 -0.07 0.02 -0.08 -0.04 7.28 7.10 1p3uA1 PHE 52 HE2 -0.19 -0.00 -0.06 -0.04 7.38 7.09 1p3uA1 PHE 52 HZ -0.23 -0.06 -0.10 -0.04 7.32 6.89 1p3uA1 HIS 53 H 0.26 0.76 -0.10 -0.55 8.41 8.79 1p3uA1 HIS 53 HA -0.01 -0.00 0.44 -0.75 4.63 4.30 1p3uA1 HIS 53 HB2 0.17 0.20 0.07 -0.04 3.26 3.66 1p3uA1 HIS 53 HB3 0.15 -0.22 -0.02 -0.04 3.20 3.06 1p3uA1 HIS 53 HD2 0.10 -0.17 -0.02 -0.04 6.97 6.84 1p3uA1 HIS 53 HE1 0.25 0.02 -0.05 -0.04 7.75 7.92 1p3uA1 LYS 54 H -0.06 0.60 -0.22 -0.55 8.42 8.19 1p3uA1 LYS 54 HA -0.92 -0.05 0.53 -0.75 4.32 3.13 1p3uA1 LYS 54 HB2 -0.59 0.03 0.17 -0.04 1.87 1.44 1p3uA1 LYS 54 HB3 -0.13 0.17 0.26 -0.04 1.79 2.04 1p3uA1 LYS 54 HG2 -0.09 -0.00 0.03 -0.04 1.46 1.35 1p3uA1 LYS 54 HG3 -0.13 0.00 -0.23 -0.04 1.46 1.06 1p3uA1 LYS 54 HD2 -0.42 -0.10 0.14 -0.04 1.69 1.28 1p3uA1 LYS 54 HD3 -0.39 0.02 0.05 -0.04 1.68 1.32 1p3uA1 LYS 54 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1p3uA1 LYS 54 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1p3uA1 ALA 55 H -0.08 0.55 -0.17 -0.55 8.40 8.15 1p3uA1 ALA 55 HA -0.08 0.07 0.40 -0.75 4.34 3.98 1p3uA1 ALA 55 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 1p3uA1 VAL 56 H -0.15 0.33 -0.38 -0.55 8.24 7.50 1p3uA1 VAL 56 HA -0.19 0.16 0.93 -0.75 4.13 4.27 1p3uA1 VAL 56 HB -0.03 -0.11 0.07 -0.04 2.12 2.02 1p3uA1 VAL 56 HG13 -0.16 0.04 -0.10 -0.04 0.97 0.71 1p3uA1 VAL 56 HG23 0.07 0.02 -0.06 -0.04 0.95 0.94 1p3uA1 ASP 57 H -0.03 0.51 -0.21 -0.55 8.40 8.12 1p3uA1 ASP 57 HA 0.13 -0.03 0.39 -0.75 4.63 4.37 1p3uA1 ASP 57 HB2 -0.12 0.15 0.29 -0.04 2.71 2.99 1p3uA1 ASP 57 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 1p3uA1 HIS 58 H 0.19 0.26 -0.21 -0.55 8.41 8.11 1p3uA1 HIS 58 HA -0.03 0.08 0.38 -0.75 4.63 4.30 1p3uA1 HIS 58 HB2 -0.21 -0.02 0.04 -0.04 3.26 3.03 1p3uA1 HIS 58 HB3 -0.06 0.05 0.06 -0.04 3.20 3.20 1p3uA1 HIS 58 HD2 -0.72 -0.08 -0.14 -0.04 6.97 5.98 1p3uA1 HIS 58 HE1 -0.53 0.13 0.11 -0.04 7.75 7.43 1p3uA1 ILE 59 H -0.56 0.30 -0.47 -0.55 8.25 6.97 1p3uA1 ILE 59 HA -0.40 0.03 0.54 -0.75 4.18 3.59 1p3uA1 ILE 59 HB -0.35 0.18 0.12 -0.04 1.89 1.80 1p3uA1 ILE 59 HG12 -0.65 0.00 -0.03 -0.04 1.49 0.77 1p3uA1 ILE 59 HG13 -1.41 -0.02 -0.01 -0.04 1.21 -0.28 1p3uA1 ILE 59 HG23 -0.23 -0.01 -0.11 -0.04 0.93 0.54 1p3uA1 ILE 59 HD13 -0.32 0.01 0.01 -0.04 0.88 0.54 1p3uA1 TYR 60 H 0.03 0.46 -0.02 -0.55 8.29 8.22 1p3uA1 TYR 60 HA -0.01 0.04 0.32 -0.75 4.56 4.16 1p3uA1 TYR 60 HB2 0.00 0.09 0.14 -0.04 3.06 3.25 1p3uA1 TYR 60 HB3 0.03 0.03 -0.02 -0.04 2.98 2.98 1p3uA1 TYR 60 HD2 0.02 0.19 -0.04 -0.04 7.15 7.29 1p3uA1 TYR 60 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.74 1p3uA1 LYS 61 H 0.04 0.25 -0.48 -0.55 8.42 7.68 1p3uA1 LYS 61 HA 0.02 0.09 0.65 -0.75 4.32 4.33 1p3uA1 LYS 61 HB2 0.05 0.04 0.03 -0.04 1.87 1.95 1p3uA1 LYS 61 HB3 0.04 -0.06 0.11 -0.04 1.79 1.83 1p3uA1 LYS 61 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 1p3uA1 LYS 61 HG3 0.09 0.04 -0.03 -0.04 1.46 1.52 1p3uA1 LYS 61 HD2 0.08 0.00 -0.08 -0.04 1.69 1.66 1p3uA1 LYS 61 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.66 1p3uA1 LYS 61 HE2 0.09 0.00 -0.01 -0.04 2.99 3.03 1p3uA1 LYS 61 HE3 0.11 -0.00 -0.00 -0.04 2.99 3.05 1p3uA1 ASP 62 H -0.06 0.34 -0.55 -0.55 8.40 7.59 1p3uA1 ASP 62 HA -0.03 0.01 0.44 -0.75 4.63 4.30 1p3uA1 ASP 62 HB2 -0.13 0.17 0.25 -0.04 2.71 2.97 1p3uA1 ASP 62 HB3 -0.08 0.01 0.15 -0.04 2.70 2.74 1p3uA1 ALA 63 H -0.02 0.16 0.23 -0.55 8.40 8.23 1p3uA1 ALA 63 HA -0.02 0.13 0.37 -0.75 4.34 4.07 1p3uA1 ALA 63 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 1p3uA1 GLU 64 H -0.03 0.07 -0.06 -0.55 8.60 8.04 1p3uA1 GLU 64 HA -0.03 0.11 0.39 -0.75 4.29 4.01 1p3uA1 GLU 64 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1p3uA1 GLU 64 HB3 -0.03 -0.06 0.09 -0.04 1.99 1.94 1p3uA1 GLU 64 HG2 -0.03 0.03 -0.27 -0.04 2.34 2.02 1p3uA1 GLU 64 HG3 -0.03 0.04 0.00 -0.04 2.34 2.32 1p3uA1 LEU 65 H -0.04 0.08 -0.25 -0.55 8.37 7.61 1p3uA1 LEU 65 HA -0.04 0.05 0.42 -0.75 4.35 4.02 1p3uA1 LEU 65 HB2 -0.05 0.18 0.05 -0.04 1.64 1.77 1p3uA1 LEU 65 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 1p3uA1 LEU 65 HG -0.06 -0.12 0.01 -0.04 1.64 1.43 1p3uA1 LEU 65 HD13 -0.08 0.04 -0.04 -0.04 0.93 0.81 1p3uA1 LEU 65 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 1p3uA1 ASN 66 H -0.04 0.53 -0.28 -0.55 8.53 8.19 1p3uA1 ASN 66 HA -0.05 0.18 0.52 -0.75 4.76 4.66 1p3uA1 ASN 66 HB2 -0.04 0.15 0.06 -0.04 2.88 3.01 1p3uA1 ASN 66 HB3 -0.06 -0.09 0.04 -0.04 2.79 2.64 1p3uA1 ASN 66 HD21 -0.01 0.36 -0.04 -0.04 7.03 7.30 1p3uA1 ASN 66 HD22 -0.03 0.47 -0.37 -0.04 7.74 7.76 1p3uA1 LYS 67 H -0.04 0.33 -0.49 -0.55 8.42 7.66 1p3uA1 LYS 67 HA -0.04 0.06 0.54 -0.75 4.32 4.12 1p3uA1 LYS 67 HB2 -0.03 0.22 0.17 -0.04 1.87 2.18 1p3uA1 LYS 67 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 1p3uA1 LYS 67 HG2 -0.03 0.16 -0.00 -0.04 1.46 1.55 1p3uA1 LYS 67 HG3 -0.02 -0.09 -0.01 -0.04 1.46 1.30 1p3uA1 LYS 67 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1p3uA1 LYS 67 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.62 1p3uA1 LYS 67 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1p3uA1 LYS 67 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1p3uA1 ALA 68 H -0.06 0.18 -0.21 -0.55 8.40 7.76 1p3uA1 ALA 68 HA -0.05 0.14 0.72 -0.75 4.34 4.40 1p3uA1 ALA 68 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1p3uA1 ILE 69 H -0.10 0.40 -0.12 -0.55 8.25 7.88 1p3uA1 ILE 69 HA -0.57 0.19 0.84 -0.75 4.18 3.89 1p3uA1 ILE 69 HB -0.05 0.01 0.15 -0.04 1.89 1.95 1p3uA1 ILE 69 HG12 -0.13 0.05 -0.20 -0.04 1.49 1.17 1p3uA1 ILE 69 HG13 -0.09 -0.06 -0.31 -0.04 1.21 0.70 1p3uA1 ILE 69 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1p3uA1 ILE 69 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.69 1p3uA1 PRO 70 HA -0.07 0.09 0.50 -0.51 4.44 4.45 1p3uA1 PRO 70 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.22 1p3uA1 PRO 70 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 1p3uA1 PRO 70 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.00 1p3uA1 PRO 70 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1p3uA1 PRO 70 HD2 -0.99 0.10 0.15 -0.04 3.68 2.90 1p3uA1 PRO 70 HD3 -0.22 0.21 -0.13 -0.04 3.65 3.46 1p3uA1 GLU 71 H -0.07 0.16 0.25 -0.55 8.60 8.39 1p3uA1 GLU 71 HA -0.20 -0.03 0.37 -0.75 4.29 3.68 1p3uA1 GLU 71 HB2 0.14 0.32 0.21 -0.04 2.09 2.71 1p3uA1 GLU 71 HB3 0.24 -0.06 0.18 -0.04 1.99 2.31 1p3uA1 GLU 71 HG2 0.07 -0.09 -0.44 -0.04 2.34 1.84 1p3uA1 GLU 71 HG3 0.15 0.03 -0.11 -0.04 2.34 2.37 1p3uA1 LEU 72 H -0.02 0.41 -0.10 -0.55 8.37 8.12 1p3uA1 LEU 72 HA 0.18 0.05 0.34 -0.75 4.35 4.17 1p3uA1 LEU 72 HB2 0.07 0.10 0.05 -0.04 1.64 1.82 1p3uA1 LEU 72 HB3 0.02 -0.00 0.08 -0.04 1.64 1.70 1p3uA1 LEU 72 HG 0.19 0.07 -0.14 -0.04 1.64 1.72 1p3uA1 LEU 72 HD13 0.21 -0.03 0.01 -0.04 0.93 1.08 1p3uA1 LEU 72 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1p3uA1 GLU 73 H -0.11 0.03 -0.16 -0.55 8.60 7.80 1p3uA1 GLU 73 HA 0.08 0.19 0.24 -0.75 4.29 4.05 1p3uA1 GLU 73 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.01 1p3uA1 GLU 73 HB3 -0.10 0.05 0.11 -0.04 1.99 2.01 1p3uA1 GLU 73 HG2 -0.62 -0.14 -0.02 -0.04 2.34 1.52 1p3uA1 GLU 73 HG3 -0.95 0.05 -0.23 -0.04 2.34 1.17 1p3uA1 TYR 74 H -0.06 0.33 -0.49 -0.55 8.29 7.53 1p3uA1 TYR 74 HA 0.03 0.11 0.61 -0.75 4.56 4.56 1p3uA1 TYR 74 HB2 0.08 0.17 0.07 -0.04 3.06 3.34 1p3uA1 TYR 74 HB3 0.04 -0.01 0.11 -0.04 2.98 3.08 1p3uA1 TYR 74 HD2 0.05 0.06 -0.07 -0.04 7.15 7.14 1p3uA1 TYR 74 HE2 0.03 0.00 -0.03 -0.04 6.85 6.82 1p3uA1 MET 75 H 0.16 0.46 -0.27 -0.55 8.47 8.27 1p3uA1 MET 75 HA 0.10 0.11 0.55 -0.75 4.52 4.53 1p3uA1 MET 75 HB2 0.29 0.17 0.12 -0.04 2.15 2.69 1p3uA1 MET 75 HB3 0.17 -0.08 0.05 -0.04 2.03 2.13 1p3uA1 MET 75 HG2 0.37 -0.03 -0.02 -0.04 2.63 2.91 1p3uA1 MET 75 HG3 0.28 0.10 -0.00 -0.04 2.56 2.90 1p3uA1 MET 75 HE3 0.31 -0.00 -0.08 -0.04 2.10 2.29 1p3uA1 ALA 76 H -0.12 0.19 -0.33 -0.55 8.40 7.59 1p3uA1 ALA 76 HA -0.79 -0.02 0.35 -0.75 4.34 3.13 1p3uA1 ALA 76 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1p3uA1 ARG 77 H -0.07 0.11 0.18 -0.55 8.46 8.12 1p3uA1 ARG 77 HA -0.06 0.23 0.88 -0.75 4.34 4.64 1p3uA1 ARG 77 HB2 -0.20 -0.01 0.06 -0.04 1.90 1.71 1p3uA1 ARG 77 HB3 -0.13 -0.05 0.16 -0.04 1.80 1.74 1p3uA1 ARG 77 HG2 -0.04 0.04 -0.02 -0.04 1.67 1.61 1p3uA1 ARG 77 HG3 -0.07 0.24 -0.23 -0.04 1.67 1.57 1p3uA1 ARG 77 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 1p3uA1 ARG 77 HD3 0.11 -0.07 -0.01 -0.04 3.22 3.22 1p3uA1 TYR 78 H 0.14 0.13 -0.02 -0.55 8.29 7.99 1p3uA1 TYR 78 HA 0.01 0.10 0.36 -0.75 4.56 4.27 1p3uA1 TYR 78 HB2 0.09 0.13 -0.07 -0.04 3.06 3.17 1p3uA1 TYR 78 HB3 0.03 -0.02 0.05 -0.04 2.98 2.99 1p3uA1 TYR 78 HD2 0.05 -0.02 -0.00 -0.04 7.15 7.14 1p3uA1 TYR 78 HE2 0.05 0.04 0.01 -0.04 6.85 6.91 1p3uA1 ASP 79 H -0.00 0.15 -0.25 -0.55 8.40 7.75 1p3uA1 ASP 79 HA -0.28 0.09 0.36 -0.75 4.63 4.04 1p3uA1 ASP 79 HB2 -0.04 0.05 -0.01 -0.04 2.71 2.67 1p3uA1 ASP 79 HB3 -0.07 0.04 -0.05 -0.04 2.70 2.57 1p3uA1 ALA 80 H -0.06 0.14 -0.36 -0.55 8.40 7.58 1p3uA1 ALA 80 HA -0.03 0.05 0.32 -0.75 4.34 3.93 1p3uA1 ALA 80 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 1p3uA1 VAL 81 H -0.11 0.55 -0.14 -0.55 8.24 8.00 1p3uA1 VAL 81 HA -0.20 -0.03 0.37 -0.75 4.13 3.52 1p3uA1 VAL 81 HB -0.09 0.10 0.06 -0.04 2.12 2.16 1p3uA1 VAL 81 HG13 -0.30 -0.02 -0.12 -0.04 0.97 0.49 1p3uA1 VAL 81 HG23 -0.45 0.08 -0.05 -0.04 0.95 0.48 1p3uA1 THR 82 H -0.20 0.50 -0.21 -0.55 8.28 7.83 1p3uA1 THR 82 HA -0.10 0.04 0.41 -0.75 4.39 3.98 1p3uA1 THR 82 HB -0.26 0.11 0.14 -0.04 4.32 4.27 1p3uA1 THR 82 HG23 -0.12 -0.02 -0.04 -0.04 1.22 1.00 1p3uA1 GLN 83 H -0.09 0.46 -0.26 -0.55 8.47 8.04 1p3uA1 GLN 83 HA -0.04 0.06 0.49 -0.75 4.36 4.11 1p3uA1 GLN 83 HB2 -0.04 0.03 0.07 -0.04 2.15 2.17 1p3uA1 GLN 83 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 1p3uA1 GLN 83 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.34 1p3uA1 GLN 83 HG3 0.00 -0.06 -0.18 -0.04 2.39 2.11 1p3uA1 GLN 83 HE21 0.01 0.02 0.00 -0.04 6.97 6.97 1p3uA1 GLN 83 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 1p3uA1 ASP 84 H -0.04 0.50 -0.17 -0.55 8.40 8.14 1p3uA1 ASP 84 HA -0.05 -0.16 0.43 -0.75 4.63 4.09 1p3uA1 ASP 84 HB2 -0.02 0.18 0.15 -0.04 2.71 2.98 1p3uA1 ASP 84 HB3 0.04 0.18 0.01 -0.04 2.70 2.88 1p3uA1 LEU 85 H -0.07 0.44 -0.30 -0.55 8.37 7.90 1p3uA1 LEU 85 HA -0.07 0.01 0.39 -0.75 4.35 3.93 1p3uA1 LEU 85 HB2 -0.05 0.13 0.10 -0.04 1.64 1.78 1p3uA1 LEU 85 HB3 -0.03 0.09 -0.18 -0.04 1.64 1.48 1p3uA1 LEU 85 HG -0.10 0.03 -0.04 -0.04 1.64 1.48 1p3uA1 LEU 85 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.82 1p3uA1 LEU 85 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1p3uA1 LYS 86 H -0.04 0.32 -0.24 -0.55 8.42 7.91 1p3uA1 LYS 86 HA -0.01 0.20 0.42 -0.75 4.32 4.18 1p3uA1 LYS 86 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1p3uA1 LYS 86 HB3 -0.01 0.09 0.20 -0.04 1.79 2.02 1p3uA1 LYS 86 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 1p3uA1 LYS 86 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 1p3uA1 LYS 86 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1p3uA1 LYS 86 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1p3uA1 LYS 86 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1p3uA1 LYS 86 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1p3uA1 ASP 87 H -0.04 0.57 -0.10 -0.55 8.40 8.28 1p3uA1 ASP 87 HA 0.07 0.01 0.41 -0.75 4.63 4.36 1p3uA1 ASP 87 HB2 -0.27 0.14 0.21 -0.04 2.71 2.75 1p3uA1 ASP 87 HB3 -0.66 -0.03 0.08 -0.04 2.70 2.04 1p3uA1 LEU 88 H -0.08 0.39 -0.37 -0.55 8.37 7.77 1p3uA1 LEU 88 HA -0.01 0.07 0.60 -0.75 4.35 4.26 1p3uA1 LEU 88 HB2 -0.05 0.11 0.15 -0.04 1.64 1.82 1p3uA1 LEU 88 HB3 0.01 -0.06 0.14 -0.04 1.64 1.69 1p3uA1 LEU 88 HG 0.00 -0.02 0.00 -0.04 1.64 1.58 1p3uA1 LEU 88 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 1p3uA1 LEU 88 HD23 -0.43 0.07 -0.05 -0.04 0.89 0.43 1p3uA1 GLY 89 H 0.01 0.53 -0.50 -0.55 8.43 7.92 1p3uA1 GLY 89 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 1p3uA1 GLY 89 HA3 0.03 0.01 0.54 -0.51 4.01 4.08 1p3uA1 GLU 90 H -0.00 0.63 -0.01 -0.55 8.60 8.67 1p3uA1 GLU 90 HA 0.01 0.10 0.87 -0.75 4.29 4.52 1p3uA1 GLU 90 HB2 -0.02 0.01 0.01 -0.04 2.09 2.05 1p3uA1 GLU 90 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 1p3uA1 GLU 90 HG2 -0.00 0.07 -0.29 -0.04 2.34 2.08 1p3uA1 GLU 90 HG3 -0.03 -0.06 -0.05 -0.04 2.34 2.16 1p3uA1 GLU 91 H 0.02 0.08 0.08 -0.55 8.60 8.24 1p3uA1 GLU 91 HA 0.01 0.09 0.48 -0.75 4.29 4.11 1p3uA1 GLU 91 HB2 0.03 0.02 0.00 -0.04 2.09 2.10 1p3uA1 GLU 91 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1p3uA1 GLU 91 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1p3uA1 GLU 91 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1p3uA1 PRO 92 HA 0.04 0.01 0.42 -0.51 4.44 4.40 1p3uA1 PRO 92 HB2 0.03 -0.00 0.01 -0.04 2.28 2.27 1p3uA1 PRO 92 HB3 0.02 0.01 0.05 -0.04 2.02 2.07 1p3uA1 PRO 92 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 1p3uA1 PRO 92 HG3 -0.02 0.06 0.06 -0.04 2.03 2.08 1p3uA1 PRO 92 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 1p3uA1 PRO 92 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1p3uA1 TYR 93 H 0.17 0.08 0.15 -0.55 8.29 8.14 1p3uA1 TYR 93 HA 0.02 0.17 0.75 -0.75 4.56 4.74 1p3uA1 TYR 93 HB2 -0.01 0.07 0.03 -0.04 3.06 3.12 1p3uA1 TYR 93 HB3 0.03 -0.05 0.09 -0.04 2.98 3.00 1p3uA1 TYR 93 HD2 0.02 0.01 -0.09 -0.04 7.15 7.05 1p3uA1 TYR 93 HE2 0.07 -0.03 -0.10 -0.04 6.85 6.75 1p3uA1 LYS 94 H -0.57 0.24 0.11 -0.55 8.42 7.64 1p3uA1 LYS 94 HA -0.10 0.12 0.91 -0.75 4.32 4.49 1p3uA1 LYS 94 HB2 -0.06 -0.00 -0.13 -0.04 1.87 1.63 1p3uA1 LYS 94 HB3 -0.16 -0.01 0.06 -0.04 1.79 1.64 1p3uA1 LYS 94 HG2 -0.08 0.30 -0.26 -0.04 1.46 1.37 1p3uA1 LYS 94 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.33 1p3uA1 LYS 94 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.53 1p3uA1 LYS 94 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 1p3uA1 LYS 94 HE2 -0.03 -0.06 -0.03 -0.04 2.99 2.83 1p3uA1 LYS 94 HE3 -0.04 0.10 -0.05 -0.04 2.99 2.97 1p3uA1 PHE 95 H 0.07 0.10 0.07 -0.55 8.34 8.03 1p3uA1 PHE 95 HA -0.13 0.00 0.38 -0.75 4.62 4.12 1p3uA1 PHE 95 HB2 0.06 -0.03 0.09 -0.04 3.15 3.24 1p3uA1 PHE 95 HB3 0.02 0.11 -0.00 -0.04 3.06 3.15 1p3uA1 PHE 95 HD2 0.13 0.08 -0.17 -0.04 7.28 7.28 1p3uA1 PHE 95 HE2 0.16 0.07 -0.06 -0.04 7.38 7.52 1p3uA1 PHE 95 HZ 0.10 0.02 -0.05 -0.04 7.32 7.35 1p3uA1 ASP 96 H -0.42 0.05 0.17 -0.55 8.40 7.66 1p3uA1 ASP 96 HA -0.20 0.12 0.47 -0.75 4.63 4.26 1p3uA1 ASP 96 HB2 -0.37 -0.07 0.09 -0.04 2.71 2.32 1p3uA1 ASP 96 HB3 -0.17 -0.00 0.05 -0.04 2.70 2.54 1p3uA1 LYS 97 H -1.38 -0.03 -0.04 -0.55 8.42 6.41 1p3uA1 LYS 97 HA -0.19 0.12 0.53 -0.75 4.32 4.02 1p3uA1 LYS 97 HB2 -0.05 0.12 -0.07 -0.04 1.87 1.83 1p3uA1 LYS 97 HB3 -0.06 -0.05 0.12 -0.04 1.79 1.76 1p3uA1 LYS 97 HG2 -0.91 -0.10 0.06 -0.04 1.46 0.47 1p3uA1 LYS 97 HG3 -0.09 0.03 0.00 -0.04 1.46 1.37 1p3uA1 LYS 97 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.57 1p3uA1 LYS 97 HD3 -0.21 -0.00 -0.14 -0.04 1.68 1.29 1p3uA1 LYS 97 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.77 1p3uA1 LYS 97 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1p3uA1 GLU 98 H 0.01 0.06 0.10 -0.55 8.60 8.22 1p3uA1 GLU 98 HA 0.03 0.11 0.49 -0.75 4.29 4.17 1p3uA1 GLU 98 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 1p3uA1 GLU 98 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 1p3uA1 GLU 98 HG2 -0.02 0.14 -0.25 -0.04 2.34 2.17 1p3uA1 GLU 98 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 1p3uA1 LEU 99 H 0.06 0.11 0.12 -0.55 8.37 8.11 1p3uA1 LEU 99 HA 0.14 0.17 0.71 -0.75 4.35 4.62 1p3uA1 LEU 99 HB2 0.02 -0.06 0.11 -0.04 1.64 1.67 1p3uA1 LEU 99 HB3 -0.04 0.16 -0.02 -0.04 1.64 1.70 1p3uA1 LEU 99 HG 0.24 0.01 -0.03 -0.04 1.64 1.82 1p3uA1 LEU 99 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1p3uA1 LEU 99 HD23 0.14 -0.00 -0.01 -0.04 0.89 0.98 1p3uA1 PRO 100 HA -0.21 0.00 0.42 -0.51 4.44 4.14 1p3uA1 PRO 100 HB2 -0.87 0.02 0.06 -0.04 2.28 1.45 1p3uA1 PRO 100 HB3 -0.45 -0.03 0.07 -0.04 2.02 1.57 1p3uA1 PRO 100 HG2 -1.37 0.03 0.08 -0.04 2.03 0.72 1p3uA1 PRO 100 HG3 -0.37 0.05 0.06 -0.04 2.03 1.73 1p3uA1 PRO 100 HD2 -0.67 0.09 0.21 -0.04 3.68 3.28 1p3uA1 PRO 100 HD3 -0.29 0.23 0.24 -0.04 3.65 3.79 1p3uA1 TYR 101 H -0.18 0.10 -0.00 -0.55 8.29 7.66 1p3uA1 TYR 101 HA -0.53 0.21 0.75 -0.75 4.56 4.24 1p3uA1 TYR 101 HB2 -0.30 0.13 -0.12 -0.04 3.06 2.72 1p3uA1 TYR 101 HB3 -0.26 -0.06 0.18 -0.04 2.98 2.80 1p3uA1 TYR 101 HD2 -0.39 0.03 0.03 -0.04 7.15 6.77 1p3uA1 TYR 101 HE2 -0.22 -0.03 -0.01 -0.04 6.85 6.55 1p3uA1 GLU 102 H -0.58 0.18 -0.07 -0.55 8.60 7.59 1p3uA1 GLU 102 HA -0.21 0.06 0.45 -0.75 4.29 3.84 1p3uA1 GLU 102 HB2 -0.98 0.03 0.03 -0.04 2.09 1.13 1p3uA1 GLU 102 HB3 -0.75 0.01 -0.05 -0.04 1.99 1.16 1p3uA1 GLU 102 HG2 -0.12 0.03 -0.26 -0.04 2.34 1.95 1p3uA1 GLU 102 HG3 -0.13 -0.00 -0.10 -0.04 2.34 2.07 1p3uA1 ALA 103 H -0.10 0.17 0.20 -0.55 8.40 8.13 1p3uA1 ALA 103 HA -0.10 0.20 0.73 -0.75 4.34 4.41 1p3uA1 ALA 103 HB3 -0.04 0.03 0.01 -0.04 1.41 1.36 1p3uA1 GLY 104 H -0.04 0.19 0.14 -0.55 8.43 8.17 1p3uA1 GLY 104 HA2 -0.02 0.12 0.35 -0.51 4.01 3.95 1p3uA1 GLY 104 HA3 -0.01 0.04 0.44 -0.51 4.01 3.96 1p3uA1 ASN 105 H 0.01 0.18 0.21 -0.55 8.53 8.38 1p3uA1 ASN 105 HA 0.02 0.12 0.45 -0.75 4.76 4.60 1p3uA1 ASN 105 HB2 0.02 -0.00 0.14 -0.04 2.88 3.00 1p3uA1 ASN 105 HB3 0.03 0.10 0.07 -0.04 2.79 2.95 1p3uA1 ASN 105 HD21 -0.02 0.04 0.06 -0.04 7.03 7.07 1p3uA1 ASN 105 HD22 -0.00 0.03 0.09 -0.04 7.74 7.82 1p3uA1 LYS 106 H 0.05 0.17 -0.04 -0.55 8.42 8.04 1p3uA1 LYS 106 HA 0.16 0.15 0.41 -0.75 4.32 4.28 1p3uA1 LYS 106 HB2 0.07 0.08 0.13 -0.04 1.87 2.11 1p3uA1 LYS 106 HB3 0.20 0.02 0.05 -0.04 1.79 2.02 1p3uA1 LYS 106 HG2 0.12 0.20 0.06 -0.04 1.46 1.79 1p3uA1 LYS 106 HG3 0.07 -0.11 0.05 -0.04 1.46 1.43 1p3uA1 LYS 106 HD2 0.07 0.02 0.02 -0.04 1.69 1.76 1p3uA1 LYS 106 HD3 0.07 -0.00 0.03 -0.04 1.68 1.73 1p3uA1 LYS 106 HE2 0.19 -0.03 -0.01 -0.04 2.99 3.10 1p3uA1 LYS 106 HE3 0.15 0.03 -0.09 -0.04 2.99 3.04 1p3uA1 ALA 107 H 0.02 0.36 -0.62 -0.55 8.40 7.61 1p3uA1 ALA 107 HA -0.03 0.03 0.23 -0.75 4.34 3.82 1p3uA1 ALA 107 HB3 -0.12 0.05 -0.32 -0.04 1.41 0.98 1p3uA1 ILE 108 H 0.09 0.33 -0.49 -0.55 8.25 7.63 1p3uA1 ILE 108 HA 0.09 0.07 0.42 -0.75 4.18 4.00 1p3uA1 ILE 108 HB 0.15 0.17 0.15 -0.04 1.89 2.31 1p3uA1 ILE 108 HG12 0.04 0.01 -0.01 -0.04 1.49 1.48 1p3uA1 ILE 108 HG13 0.03 0.13 0.04 -0.04 1.21 1.36 1p3uA1 ILE 108 HG23 0.21 -0.01 -0.05 -0.04 0.93 1.05 1p3uA1 ILE 108 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.82 1p3uA1 GLY 109 H 0.21 0.34 -0.23 -0.55 8.43 8.20 1p3uA1 GLY 109 HA2 0.19 0.00 0.40 -0.51 4.01 4.09 1p3uA1 GLY 109 HA3 0.19 0.21 0.38 -0.51 4.01 4.28 1p3uA1 TRP 110 H 0.47 0.32 -0.25 -0.55 7.97 7.97 1p3uA1 TRP 110 HA 0.04 0.05 0.42 -0.75 4.62 4.37 1p3uA1 TRP 110 HB2 -0.07 0.10 0.09 -0.04 3.23 3.31 1p3uA1 TRP 110 HB3 -0.11 0.01 -0.04 -0.04 3.23 3.04 1p3uA1 TRP 110 HD1 0.02 0.21 -0.06 -0.04 7.22 7.35 1p3uA1 TRP 110 HE1 0.03 -0.03 -0.04 -0.04 10.20 10.11 1p3uA1 TRP 110 HE3 -0.23 0.00 -0.07 -0.04 7.59 7.25 1p3uA1 TRP 110 HZ2 -0.04 0.00 -0.11 -0.04 7.44 7.25 1p3uA1 TRP 110 HZ3 -0.08 0.05 -0.01 -0.04 7.13 7.05 1p3uA1 TRP 110 HH2 -0.53 0.02 0.02 -0.04 7.19 6.66 1p3uA1 LEU 111 H 0.17 0.44 -0.29 -0.55 8.37 8.14 1p3uA1 LEU 111 HA -0.08 0.03 0.40 -0.75 4.35 3.95 1p3uA1 LEU 111 HB2 -0.08 0.03 0.05 -0.04 1.64 1.61 1p3uA1 LEU 111 HB3 0.12 0.13 0.12 -0.04 1.64 1.97 1p3uA1 LEU 111 HG 0.30 -0.03 -0.21 -0.04 1.64 1.66 1p3uA1 LEU 111 HD13 -0.68 -0.01 -0.05 -0.04 0.93 0.15 1p3uA1 LEU 111 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 1p3uA1 TYR 112 H 0.28 0.47 -0.23 -0.55 8.29 8.26 1p3uA1 TYR 112 HA 0.35 0.00 0.38 -0.75 4.56 4.54 1p3uA1 TYR 112 HB2 0.06 -0.03 0.07 -0.04 3.06 3.13 1p3uA1 TYR 112 HB3 0.07 0.16 0.17 -0.04 2.98 3.34 1p3uA1 TYR 112 HD2 0.16 0.03 -0.04 -0.04 7.15 7.26 1p3uA1 TYR 112 HE2 0.33 0.02 -0.10 -0.04 6.85 7.05 1p3uA1 CYS 113 H 0.06 0.46 -0.24 -0.55 8.50 8.23 1p3uA1 CYS 113 HA -0.50 0.00 0.36 -0.75 4.58 3.69 1p3uA1 CYS 113 HB2 -0.38 0.04 0.17 -0.04 2.97 2.75 1p3uA1 CYS 113 HB3 -0.12 0.12 0.18 -0.04 2.97 3.11 1p3uA1 ALA 114 H 0.09 0.60 -0.09 -0.55 8.40 8.45 1p3uA1 ALA 114 HA 0.26 0.04 0.38 -0.75 4.34 4.27 1p3uA1 ALA 114 HB3 0.22 0.01 0.05 -0.04 1.41 1.64 1p3uA1 GLU 115 H 0.09 0.64 -0.11 -0.55 8.60 8.68 1p3uA1 GLU 115 HA 0.13 0.09 0.51 -0.75 4.29 4.26 1p3uA1 GLU 115 HB2 -0.19 0.06 0.09 -0.04 2.09 2.00 1p3uA1 GLU 115 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 1p3uA1 GLU 115 HG2 -1.96 -0.00 -0.03 -0.04 2.34 0.31 1p3uA1 GLU 115 HG3 -0.03 -0.06 -0.09 -0.04 2.34 2.11 1p3uA1 GLY 116 H -0.10 0.67 -0.13 -0.55 8.43 8.33 1p3uA1 GLY 116 HA2 -1.15 -0.03 0.46 -0.51 4.01 2.78 1p3uA1 GLY 116 HA3 -0.53 0.10 0.32 -0.51 4.01 3.39 1p3uA1 SER 117 H -0.12 0.45 -0.36 -0.55 8.46 7.88 1p3uA1 SER 117 HA -0.06 -0.03 0.32 -0.75 4.49 3.97 1p3uA1 SER 117 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.86 1p3uA1 SER 117 HB3 -0.11 0.09 0.10 -0.04 3.93 3.97 1p3uA1 ASN 118 H -0.02 0.30 -0.59 -0.55 8.53 7.67 1p3uA1 ASN 118 HA 0.04 0.11 0.47 -0.75 4.76 4.63 1p3uA1 ASN 118 HB2 0.11 0.03 0.12 -0.04 2.88 3.09 1p3uA1 ASN 118 HB3 0.08 0.19 0.17 -0.04 2.79 3.20 1p3uA1 ASN 118 HD21 0.13 -0.07 -0.03 -0.04 7.03 7.02 1p3uA1 ASN 118 HD22 0.28 -0.00 -0.01 -0.04 7.74 7.97 1p3uA1 LEU 119 H -0.24 0.33 -0.10 -0.55 8.37 7.80 1p3uA1 LEU 119 HA -0.09 -0.02 0.45 -0.75 4.35 3.93 1p3uA1 LEU 119 HB2 -0.71 -0.03 0.13 -0.04 1.64 0.99 1p3uA1 LEU 119 HB3 -0.86 0.20 0.24 -0.04 1.64 1.19 1p3uA1 LEU 119 HG -0.34 0.01 -0.35 -0.04 1.64 0.92 1p3uA1 LEU 119 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.67 1p3uA1 LEU 119 HD23 -1.30 -0.01 -0.02 -0.04 0.89 -0.49 1p3uA1 GLY 120 H -0.20 0.54 -0.10 -0.55 8.43 8.13 1p3uA1 GLY 120 HA2 -0.06 0.03 0.52 -0.51 4.01 3.99 1p3uA1 GLY 120 HA3 -0.06 0.02 0.32 -0.51 4.01 3.78 1p3uA1 ALA 121 H -0.01 0.37 -0.64 -0.55 8.40 7.57 1p3uA1 ALA 121 HA 0.12 -0.02 0.43 -0.75 4.34 4.12 1p3uA1 ALA 121 HB3 0.04 0.09 0.13 -0.04 1.41 1.63 1p3uA1 ALA 122 H 0.06 0.17 -0.56 -0.55 8.40 7.53 1p3uA1 ALA 122 HA 0.14 0.10 0.37 -0.75 4.34 4.19 1p3uA1 ALA 122 HB3 0.08 0.01 0.07 -0.04 1.41 1.53 1p3uA1 PHE 123 H 0.26 0.27 -0.12 -0.55 8.34 8.19 1p3uA1 PHE 123 HA 0.08 0.05 0.41 -0.75 4.62 4.41 1p3uA1 PHE 123 HB2 0.06 0.00 0.11 -0.04 3.15 3.28 1p3uA1 PHE 123 HB3 0.07 0.03 0.11 -0.04 3.06 3.23 1p3uA1 PHE 123 HD2 0.07 -0.02 -0.09 -0.04 7.28 7.20 1p3uA1 PHE 123 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1p3uA1 PHE 123 HZ -0.18 0.03 -0.03 -0.04 7.32 7.10 1p3uA1 LEU 124 H 0.31 0.17 -0.14 -0.55 8.37 8.16 1p3uA1 LEU 124 HA 0.20 0.03 0.38 -0.75 4.35 4.21 1p3uA1 LEU 124 HB2 0.26 0.13 0.09 -0.04 1.64 2.08 1p3uA1 LEU 124 HB3 0.35 0.00 -0.04 -0.04 1.64 1.92 1p3uA1 LEU 124 HG 0.31 -0.04 0.03 -0.04 1.64 1.89 1p3uA1 LEU 124 HD13 0.33 0.01 -0.03 -0.04 0.93 1.20 1p3uA1 LEU 124 HD23 0.20 0.00 -0.04 -0.04 0.89 1.01 1p3uA1 PHE 125 H 0.25 0.59 -0.23 -0.55 8.34 8.40 1p3uA1 PHE 125 HA 0.02 -0.01 0.36 -0.75 4.62 4.24 1p3uA1 PHE 125 HB2 0.01 0.24 0.03 -0.04 3.15 3.39 1p3uA1 PHE 125 HB3 -0.02 0.06 0.10 -0.04 3.06 3.17 1p3uA1 PHE 125 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.12 1p3uA1 PHE 125 HE2 0.00 -0.03 -0.14 -0.04 7.38 7.17 1p3uA1 PHE 125 HZ -0.00 -0.18 0.03 -0.04 7.32 7.13 1p3uA1 LYS 126 H -0.05 0.51 -0.16 -0.55 8.42 8.17 1p3uA1 LYS 126 HA -0.34 -0.00 0.42 -0.75 4.32 3.64 1p3uA1 LYS 126 HB2 -0.17 0.00 0.14 -0.04 1.87 1.81 1p3uA1 LYS 126 HB3 -0.43 0.15 0.20 -0.04 1.79 1.67 1p3uA1 LYS 126 HG2 -0.57 -0.00 -0.20 -0.04 1.46 0.65 1p3uA1 LYS 126 HG3 -0.28 -0.04 0.04 -0.04 1.46 1.14 1p3uA1 LYS 126 HD2 -0.17 -0.03 0.00 -0.04 1.69 1.45 1p3uA1 LYS 126 HD3 -0.44 0.02 -0.02 -0.04 1.68 1.21 1p3uA1 LYS 126 HE2 -0.34 0.01 -0.04 -0.04 2.99 2.58 1p3uA1 LYS 126 HE3 -0.18 -0.02 -0.01 -0.04 2.99 2.73 1p3uA1 HIS 127 H -0.42 0.44 -0.14 -0.55 8.41 7.74 1p3uA1 HIS 127 HA -0.53 0.05 0.52 -0.75 4.63 3.92 1p3uA1 HIS 127 HB2 -1.16 0.08 0.10 -0.04 3.26 2.23 1p3uA1 HIS 127 HB3 -1.43 -0.03 0.02 -0.04 3.20 1.72 1p3uA1 HIS 127 HD2 -1.42 0.27 0.02 -0.04 6.97 5.80 1p3uA1 HIS 127 HE1 -0.17 -0.01 -0.02 -0.04 7.75 7.50 1p3uA1 ALA 128 H -0.31 0.48 -0.20 -0.55 8.40 7.83 1p3uA1 ALA 128 HA 0.00 0.02 0.45 -0.75 4.34 4.06 1p3uA1 ALA 128 HB3 0.21 0.02 0.04 -0.04 1.41 1.64 1p3uA1 GLN 129 H -0.37 0.48 -0.20 -0.55 8.47 7.83 1p3uA1 GLN 129 HA -0.24 0.15 0.34 -0.75 4.36 3.85 1p3uA1 GLN 129 HB2 -0.38 0.31 0.19 -0.04 2.15 2.23 1p3uA1 GLN 129 HB3 -0.29 -0.12 0.02 -0.04 2.02 1.60 1p3uA1 GLN 129 HG2 -0.53 -0.13 0.05 -0.04 2.40 1.76 1p3uA1 GLN 129 HG3 -0.89 0.31 0.15 -0.04 2.39 1.92 1p3uA1 GLN 129 HE21 -0.26 -0.06 -0.04 -0.04 6.97 6.58 1p3uA1 GLN 129 HE22 -1.33 -0.06 -0.03 -0.04 7.69 6.23 1p3uA1 LYS 130 H -0.33 0.27 -0.52 -0.55 8.42 7.29 1p3uA1 LYS 130 HA -0.20 0.00 0.43 -0.75 4.32 3.79 1p3uA1 LYS 130 HB2 -0.25 0.26 0.12 -0.04 1.87 1.96 1p3uA1 LYS 130 HB3 -0.17 -0.06 0.08 -0.04 1.79 1.60 1p3uA1 LYS 130 HG2 -0.24 -0.06 0.04 -0.04 1.46 1.16 1p3uA1 LYS 130 HG3 -0.39 0.15 0.10 -0.04 1.46 1.28 1p3uA1 LYS 130 HD2 -0.20 0.01 0.04 -0.04 1.69 1.51 1p3uA1 LYS 130 HD3 -0.14 -0.03 0.02 -0.04 1.68 1.49 1p3uA1 LYS 130 HE2 -0.25 -0.03 -0.01 -0.04 2.99 2.66 1p3uA1 LYS 130 HE3 -0.64 -0.00 -0.07 -0.04 2.99 2.24 1p3uA1 LEU 131 H -0.29 0.53 -0.39 -0.55 8.37 7.68 1p3uA1 LEU 131 HA -0.28 0.11 0.69 -0.75 4.35 4.12 1p3uA1 LEU 131 HB2 -0.68 0.12 0.13 -0.04 1.64 1.17 1p3uA1 LEU 131 HB3 -0.79 -0.08 0.16 -0.04 1.64 0.88 1p3uA1 LEU 131 HG -0.12 0.08 0.03 -0.04 1.64 1.59 1p3uA1 LEU 131 HD13 0.03 -0.03 0.00 -0.04 0.93 0.89 1p3uA1 LEU 131 HD23 -0.09 0.04 -0.05 -0.04 0.89 0.75 1p3uA1 ASP 132 H -0.23 0.53 -0.50 -0.55 8.40 7.65 1p3uA1 ASP 132 HA -0.12 0.04 0.27 -0.75 4.63 4.06 1p3uA1 ASP 132 HB2 -0.17 0.30 0.09 -0.04 2.71 2.88 1p3uA1 ASP 132 HB3 -0.05 -0.11 0.19 -0.04 2.70 2.69 1p3uA1 TYR 133 H -0.21 0.32 -0.34 -0.55 8.29 7.51 1p3uA1 TYR 133 HA 0.03 0.18 0.75 -0.75 4.56 4.77 1p3uA1 TYR 133 HB2 -0.17 0.03 -0.05 -0.04 3.06 2.83 1p3uA1 TYR 133 HB3 -0.03 -0.11 -0.14 -0.04 2.98 2.65 1p3uA1 TYR 133 HD2 -0.48 0.02 -0.12 -0.04 7.15 6.52 1p3uA1 TYR 133 HE2 -0.20 -0.03 -0.04 -0.04 6.85 6.54 1p3uA1 ASN 134 H 0.19 0.34 0.24 -0.55 8.53 8.76 1p3uA1 ASN 134 HA 0.01 0.29 0.80 -0.75 4.76 5.10 1p3uA1 ASN 134 HB2 0.10 -0.17 0.15 -0.04 2.88 2.92 1p3uA1 ASN 134 HB3 -0.02 0.14 -0.14 -0.04 2.79 2.73 1p3uA1 ASN 134 HD21 0.07 0.04 -0.03 -0.04 7.03 7.06 1p3uA1 ASN 134 HD22 0.02 0.07 -0.14 -0.04 7.74 7.65 1p3uA1 GLY 135 H 0.32 0.21 0.07 -0.55 8.43 8.49 1p3uA1 GLY 135 HA2 0.17 0.16 0.13 -0.51 4.01 3.97 1p3uA1 GLY 135 HA3 0.15 0.08 0.30 -0.51 4.01 4.04 1p3uA1 GLU 136 H 0.14 -0.01 -0.56 -0.55 8.60 7.62 1p3uA1 GLU 136 HA 0.07 0.24 0.87 -0.75 4.29 4.71 1p3uA1 GLU 136 HB2 0.08 0.01 -0.04 -0.04 2.09 2.10 1p3uA1 GLU 136 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 1p3uA1 GLU 136 HG2 0.07 -0.11 -0.19 -0.04 2.34 2.07 1p3uA1 GLU 136 HG3 0.04 0.02 -0.05 -0.04 2.34 2.31 1p3uA1 HIS 137 H 0.17 0.22 -0.23 -0.55 8.41 8.03 1p3uA1 HIS 137 HA 0.05 0.09 0.60 -0.75 4.63 4.62 1p3uA1 HIS 137 HB2 0.05 0.12 -0.23 -0.04 3.26 3.17 1p3uA1 HIS 137 HB3 0.09 -0.04 0.07 -0.04 3.20 3.27 1p3uA1 HIS 137 HD2 0.21 0.08 -0.07 -0.04 6.97 7.14 1p3uA1 HIS 137 HE1 0.03 0.16 0.09 -0.04 7.75 7.99 1p3uA1 GLY 138 H -0.22 0.18 0.08 -0.55 8.43 7.93 1p3uA1 GLY 138 HA2 -0.26 0.13 0.42 -0.51 4.01 3.79 1p3uA1 GLY 138 HA3 -0.47 0.18 0.41 -0.51 4.01 3.61 1p3uA1 ALA 139 H 0.14 0.49 -0.59 -0.55 8.40 7.89 1p3uA1 ALA 139 HA 0.30 0.17 0.73 -0.75 4.34 4.79 1p3uA1 ALA 139 HB3 0.34 0.01 -0.25 -0.04 1.41 1.46 1p3uA1 ARG 140 H 0.13 0.12 -0.24 -0.55 8.46 7.92 1p3uA1 ARG 140 HA 0.06 0.13 0.41 -0.75 4.34 4.18 1p3uA1 ARG 140 HB2 0.06 0.01 -0.03 -0.04 1.90 1.90 1p3uA1 ARG 140 HB3 0.02 0.06 0.00 -0.04 1.80 1.85 1p3uA1 ARG 140 HG2 0.05 0.25 -0.25 -0.04 1.67 1.68 1p3uA1 ARG 140 HG3 0.07 -0.20 -0.26 -0.04 1.67 1.24 1p3uA1 ARG 140 HD2 0.02 -0.01 -0.16 -0.04 3.22 3.03 1p3uA1 ARG 140 HD3 0.01 0.02 -0.08 -0.04 3.22 3.14 1p3uA1 HIS 141 H 0.24 0.10 -0.34 -0.55 8.41 7.87 1p3uA1 HIS 141 HA -0.07 0.14 0.39 -0.75 4.63 4.34 1p3uA1 HIS 141 HB2 -0.16 0.03 0.05 -0.04 3.26 3.14 1p3uA1 HIS 141 HB3 -0.07 -0.10 -0.23 -0.04 3.20 2.76 1p3uA1 HIS 141 HD2 -0.03 -0.00 -0.16 -0.04 6.97 6.73 1p3uA1 HIS 141 HE1 0.18 0.09 -0.07 -0.04 7.75 7.91 1p3uA1 LEU 142 H -0.20 0.19 -0.71 -0.55 8.37 7.11 1p3uA1 LEU 142 HA -0.19 0.19 0.77 -0.75 4.35 4.37 1p3uA1 LEU 142 HB2 0.16 0.08 -0.08 -0.04 1.64 1.75 1p3uA1 LEU 142 HB3 0.10 -0.02 0.00 -0.04 1.64 1.69 1p3uA1 LEU 142 HG -1.10 -0.11 -0.26 -0.04 1.64 0.12 1p3uA1 LEU 142 HD13 0.37 -0.01 -0.21 -0.04 0.93 1.04 1p3uA1 LEU 142 HD23 0.10 0.02 -0.10 -0.04 0.89 0.87 1p3uA1 ALA 143 H -0.28 0.18 -0.22 -0.55 8.40 7.53 1p3uA1 ALA 143 HA -1.67 0.00 0.38 -0.75 4.34 2.29 1p3uA1 ALA 143 HB3 -0.24 0.00 0.10 -0.04 1.41 1.23 1p3uA1 PRO 144 HA -0.09 0.08 0.45 -0.51 4.44 4.37 1p3uA1 PRO 144 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 1p3uA1 PRO 144 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.05 1p3uA1 PRO 144 HG2 -0.07 0.04 -0.00 -0.04 2.03 1.96 1p3uA1 PRO 144 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 1p3uA1 PRO 144 HD2 -0.39 0.04 0.19 -0.04 3.68 3.48 1p3uA1 PRO 144 HD3 -0.53 0.14 0.18 -0.04 3.65 3.40 1p3uA1 HIS 145 H 0.07 0.05 0.04 -0.55 8.41 8.02 1p3uA1 HIS 145 HA -0.13 0.21 0.39 -0.75 4.63 4.34 1p3uA1 HIS 145 HB2 -0.22 0.09 0.05 -0.04 3.26 3.15 1p3uA1 HIS 145 HB3 -0.05 -0.06 -0.11 -0.04 3.20 2.94 1p3uA1 HIS 145 HD2 -0.73 0.08 -0.00 -0.04 6.97 6.28 1p3uA1 HIS 145 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1p3uA1 PRO 146 HA -0.03 0.10 0.36 -0.51 4.44 4.36 1p3uA1 PRO 146 HB2 -0.08 -0.01 0.03 -0.04 2.28 2.18 1p3uA1 PRO 146 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 1p3uA1 PRO 146 HG2 -0.25 0.04 0.07 -0.04 2.03 1.86 1p3uA1 PRO 146 HG3 -0.17 0.09 0.09 -0.04 2.03 2.00 1p3uA1 PRO 146 HD2 -1.36 0.07 0.17 -0.04 3.68 2.52 1p3uA1 PRO 146 HD3 -0.46 0.23 0.22 -0.04 3.65 3.60 1p3uA1 ASP 147 H 0.62 0.08 -0.41 -0.55 8.40 8.15 1p3uA1 ASP 147 HA 0.12 0.13 0.50 -0.75 4.63 4.63 1p3uA1 ASP 147 HB2 0.17 0.00 -0.05 -0.04 2.71 2.79 1p3uA1 ASP 147 HB3 0.12 -0.03 0.05 -0.04 2.70 2.79 1p3uA1 GLY 148 H 0.15 0.76 -0.49 -0.55 8.43 8.30 1p3uA1 GLY 148 HA2 0.08 0.07 0.33 -0.51 4.01 3.97 1p3uA1 GLY 148 HA3 0.09 0.10 0.75 -0.51 4.01 4.44 1p3uA1 ARG 149 H 0.07 0.21 0.17 -0.55 8.46 8.35 1p3uA1 ARG 149 HA 0.15 0.08 0.45 -0.75 4.34 4.26 1p3uA1 ARG 149 HB2 0.05 -0.07 0.22 -0.04 1.90 2.05 1p3uA1 ARG 149 HB3 0.03 0.11 0.13 -0.04 1.80 2.04 1p3uA1 ARG 149 HG2 0.02 0.04 0.13 -0.04 1.67 1.82 1p3uA1 ARG 149 HG3 0.03 -0.07 0.17 -0.04 1.67 1.76 1p3uA1 ARG 149 HD2 0.02 -0.07 0.12 -0.04 3.22 3.24 1p3uA1 ARG 149 HD3 -0.00 0.29 0.15 -0.04 3.22 3.61 1p3uA1 GLY 150 H 0.09 0.11 -0.02 -0.55 8.43 8.07 1p3uA1 GLY 150 HA2 0.19 0.09 0.41 -0.51 4.01 4.19 1p3uA1 GLY 150 HA3 0.12 0.08 0.29 -0.51 4.01 3.99 1p3uA1 LYS 151 H 0.11 0.13 -0.19 -0.55 8.42 7.91 1p3uA1 LYS 151 HA 0.08 0.02 0.39 -0.75 4.32 4.06 1p3uA1 LYS 151 HB2 0.10 0.31 0.05 -0.04 1.87 2.28 1p3uA1 LYS 151 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.79 1p3uA1 LYS 151 HG2 0.07 -0.11 0.07 -0.04 1.46 1.44 1p3uA1 LYS 151 HG3 0.06 0.10 0.08 -0.04 1.46 1.66 1p3uA1 LYS 151 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 1p3uA1 LYS 151 HD3 0.05 -0.07 0.01 -0.04 1.68 1.63 1p3uA1 LYS 151 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.96 1p3uA1 LYS 151 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 1p3uA1 HIS 152 H 0.18 0.52 -0.37 -0.55 8.41 8.20 1p3uA1 HIS 152 HA -0.07 0.04 0.37 -0.75 4.63 4.22 1p3uA1 HIS 152 HB2 -0.36 -0.07 -0.00 -0.04 3.26 2.78 1p3uA1 HIS 152 HB3 -0.01 0.12 0.10 -0.04 3.20 3.37 1p3uA1 HIS 152 HD2 0.07 0.02 -0.10 -0.04 6.97 6.92 1p3uA1 HIS 152 HE1 0.03 0.04 -0.04 -0.04 7.75 7.74 1p3uA1 TRP 153 H 0.30 0.50 -0.17 -0.55 7.97 8.05 1p3uA1 TRP 153 HA -0.08 0.04 0.48 -0.75 4.62 4.30 1p3uA1 TRP 153 HB2 0.03 0.05 0.14 -0.04 3.23 3.41 1p3uA1 TRP 153 HB3 0.03 0.08 0.22 -0.04 3.23 3.53 1p3uA1 TRP 153 HD1 0.04 0.02 -0.06 -0.04 7.22 7.17 1p3uA1 TRP 153 HE1 0.06 -0.02 -0.06 -0.04 10.20 10.14 1p3uA1 TRP 153 HE3 -0.01 0.07 -0.05 -0.04 7.59 7.56 1p3uA1 TRP 153 HZ2 0.20 -0.01 -0.03 -0.04 7.44 7.56 1p3uA1 TRP 153 HZ3 0.03 -0.03 -0.26 -0.04 7.13 6.82 1p3uA1 TRP 153 HH2 0.12 0.03 -0.00 -0.04 7.19 7.30 1p3uA1 ARG 154 H 0.13 0.73 0.00 -0.55 8.46 8.77 1p3uA1 ARG 154 HA -0.23 -0.04 0.39 -0.75 4.34 3.71 1p3uA1 ARG 154 HB2 0.01 0.11 0.11 -0.04 1.90 2.09 1p3uA1 ARG 154 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.70 1p3uA1 ARG 154 HG2 0.08 -0.08 0.04 -0.04 1.67 1.67 1p3uA1 ARG 154 HG3 0.14 0.31 0.09 -0.04 1.67 2.17 1p3uA1 ARG 154 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 1p3uA1 ARG 154 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 1p3uA1 ALA 155 H -0.06 0.44 -0.36 -0.55 8.40 7.87 1p3uA1 ALA 155 HA -0.17 0.01 0.45 -0.75 4.34 3.87 1p3uA1 ALA 155 HB3 -0.04 0.06 0.09 -0.04 1.41 1.47 1p3uA1 PHE 156 H -0.09 0.37 -0.22 -0.55 8.34 7.86 1p3uA1 PHE 156 HA -0.03 0.06 0.44 -0.75 4.62 4.34 1p3uA1 PHE 156 HB2 -0.25 0.09 0.13 -0.04 3.15 3.08 1p3uA1 PHE 156 HB3 -0.39 0.11 0.21 -0.04 3.06 2.95 1p3uA1 PHE 156 HD2 -0.31 0.03 -0.06 -0.04 7.28 6.89 1p3uA1 PHE 156 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.33 1p3uA1 PHE 156 HZ 0.03 -0.03 -0.16 -0.04 7.32 7.12 1p3uA1 VAL 157 H -0.51 0.70 -0.06 -0.55 8.24 7.82 1p3uA1 VAL 157 HA -0.60 -0.05 0.40 -0.75 4.13 3.13 1p3uA1 VAL 157 HB -0.43 0.17 0.13 -0.04 2.12 1.94 1p3uA1 VAL 157 HG13 -0.25 -0.04 -0.08 -0.04 0.97 0.56 1p3uA1 VAL 157 HG23 -1.26 0.06 -0.01 -0.04 0.95 -0.30 1p3uA1 GLU 158 H -0.31 0.49 -0.29 -0.55 8.60 7.95 1p3uA1 GLU 158 HA -0.18 -0.04 0.43 -0.75 4.29 3.75 1p3uA1 GLU 158 HB2 -0.39 0.20 0.17 -0.04 2.09 2.03 1p3uA1 GLU 158 HB3 -0.22 -0.04 0.05 -0.04 1.99 1.74 1p3uA1 GLU 158 HG2 -0.20 0.40 0.18 -0.04 2.34 2.69 1p3uA1 GLU 158 HG3 -0.17 -0.03 0.05 -0.04 2.34 2.15 1p3uA1 HIS 159 H -0.36 0.43 -0.15 -0.55 8.41 7.77 1p3uA1 HIS 159 HA -0.12 0.06 0.42 -0.75 4.63 4.24 1p3uA1 HIS 159 HB2 -0.31 0.13 0.19 -0.04 3.26 3.24 1p3uA1 HIS 159 HB3 -0.16 -0.00 0.01 -0.04 3.20 3.00 1p3uA1 HIS 159 HD2 -0.06 0.01 0.08 -0.04 6.97 6.96 1p3uA1 HIS 159 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 1p3uA1 LEU 160 H -0.39 0.50 -0.13 -0.55 8.37 7.80 1p3uA1 LEU 160 HA -0.12 0.04 0.38 -0.75 4.35 3.89 1p3uA1 LEU 160 HB2 -0.35 0.08 0.18 -0.04 1.64 1.52 1p3uA1 LEU 160 HB3 -0.13 -0.12 -0.03 -0.04 1.64 1.31 1p3uA1 LEU 160 HG -1.32 0.20 -0.02 -0.04 1.64 0.45 1p3uA1 LEU 160 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.68 1p3uA1 LEU 160 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1p3uA1 ASN 161 H -0.11 0.66 -0.07 -0.55 8.53 8.47 1p3uA1 ASN 161 HA 0.13 -0.12 0.55 -0.75 4.76 4.58 1p3uA1 ASN 161 HB2 -0.07 0.26 0.22 -0.04 2.88 3.24 1p3uA1 ASN 161 HB3 -0.02 -0.03 0.11 -0.04 2.79 2.82 1p3uA1 ASN 161 HD21 -0.07 -0.17 0.04 -0.04 7.03 6.78 1p3uA1 ASN 161 HD22 -0.08 0.13 0.01 -0.04 7.74 7.76 1p3uA1 ALA 162 H -0.05 0.49 -0.28 -0.55 8.40 8.01 1p3uA1 ALA 162 HA -0.03 0.01 0.50 -0.75 4.34 4.07 1p3uA1 ALA 162 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1p3uA1 LEU 163 H -0.02 0.33 -0.56 -0.55 8.37 7.56 1p3uA1 LEU 163 HA -0.04 0.08 0.47 -0.75 4.35 4.10 1p3uA1 LEU 163 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.59 1p3uA1 LEU 163 HB3 -0.07 -0.12 0.05 -0.04 1.64 1.46 1p3uA1 LEU 163 HG -0.02 0.23 0.17 -0.04 1.64 1.98 1p3uA1 LEU 163 HD13 0.04 -0.05 0.02 -0.04 0.93 0.91 1p3uA1 LEU 163 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1p3uA1 ASN 164 H -0.07 0.33 -0.36 -0.55 8.53 7.89 1p3uA1 ASN 164 HA -0.09 0.04 0.31 -0.75 4.76 4.26 1p3uA1 ASN 164 HB2 -0.06 0.15 -0.21 -0.04 2.88 2.72 1p3uA1 ASN 164 HB3 -0.06 -0.09 0.16 -0.04 2.79 2.76 1p3uA1 ASN 164 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.91 1p3uA1 ASN 164 HD22 -0.04 0.08 -0.12 -0.04 7.74 7.63 1p3uA1 LEU 165 H -0.28 0.03 -0.17 -0.55 8.37 7.41 1p3uA1 LEU 165 HA -0.16 0.07 0.44 -0.75 4.35 3.95 1p3uA1 LEU 165 HB2 -0.63 -0.03 0.00 -0.04 1.64 0.94 1p3uA1 LEU 165 HB3 -0.28 -0.12 -0.04 -0.04 1.64 1.16 1p3uA1 LEU 165 HG -0.32 0.04 -0.06 -0.04 1.64 1.27 1p3uA1 LEU 165 HD13 -0.44 -0.01 -0.08 -0.04 0.93 0.36 1p3uA1 LEU 165 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.71 1p3uA1 THR 166 H -0.11 0.06 0.21 -0.55 8.28 7.89 1p3uA1 THR 166 HA -0.08 0.25 0.46 -0.75 4.39 4.26 1p3uA1 THR 166 HB -0.05 0.05 0.19 -0.04 4.32 4.48 1p3uA1 THR 166 HG23 -0.05 0.05 0.12 -0.04 1.22 1.30 1p3uA1 PRO 167 HA -0.05 0.10 0.42 -0.51 4.44 4.40 1p3uA1 PRO 167 HB2 -0.02 0.01 0.07 -0.04 2.28 2.29 1p3uA1 PRO 167 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 1p3uA1 PRO 167 HG2 -0.02 0.09 0.09 -0.04 2.03 2.15 1p3uA1 PRO 167 HG3 -0.03 0.10 0.09 -0.04 2.03 2.14 1p3uA1 PRO 167 HD2 -0.04 0.08 0.24 -0.04 3.68 3.92 1p3uA1 PRO 167 HD3 -0.05 0.22 0.24 -0.04 3.65 4.01 1p3uA1 GLU 168 H -0.04 0.14 -0.23 -0.55 8.60 7.93 1p3uA1 GLU 168 HA -0.01 0.13 0.41 -0.75 4.29 4.06 1p3uA1 GLU 168 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 1p3uA1 GLU 168 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 1p3uA1 GLU 168 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 1p3uA1 GLU 168 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 1p3uA1 ALA 169 H -0.06 0.11 -0.25 -0.55 8.40 7.65 1p3uA1 ALA 169 HA -0.03 0.04 0.47 -0.75 4.34 4.07 1p3uA1 ALA 169 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 1p3uA1 GLU 170 H -0.12 0.62 -0.23 -0.55 8.60 8.33 1p3uA1 GLU 170 HA -0.09 -0.01 0.36 -0.75 4.29 3.80 1p3uA1 GLU 170 HB2 -0.05 0.15 0.12 -0.04 2.09 2.26 1p3uA1 GLU 170 HB3 0.09 -0.01 -0.07 -0.04 1.99 1.96 1p3uA1 GLU 170 HG2 -0.99 -0.08 -0.01 -0.04 2.34 1.23 1p3uA1 GLU 170 HG3 -0.41 0.16 -0.16 -0.04 2.34 1.89 1p3uA1 ALA 171 H 0.01 0.46 -0.27 -0.55 8.40 8.05 1p3uA1 ALA 171 HA 0.05 0.03 0.35 -0.75 4.34 4.02 1p3uA1 ALA 171 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 1p3uA1 GLU 172 H 0.03 0.33 -0.27 -0.55 8.60 8.14 1p3uA1 GLU 172 HA 0.06 0.07 0.45 -0.75 4.29 4.12 1p3uA1 GLU 172 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 1p3uA1 GLU 172 HB3 0.05 -0.12 0.01 -0.04 1.99 1.88 1p3uA1 GLU 172 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 1p3uA1 GLU 172 HG3 0.02 0.20 0.10 -0.04 2.34 2.62 1p3uA1 ALA 173 H 0.08 0.55 -0.11 -0.55 8.40 8.37 1p3uA1 ALA 173 HA 0.15 0.08 0.37 -0.75 4.34 4.18 1p3uA1 ALA 173 HB3 0.25 0.01 0.07 -0.04 1.41 1.70 1p3uA1 ILE 174 H 0.14 0.83 -0.07 -0.55 8.25 8.59 1p3uA1 ILE 174 HA 0.06 0.00 0.44 -0.75 4.18 3.93 1p3uA1 ILE 174 HB 0.08 0.12 0.11 -0.04 1.89 2.15 1p3uA1 ILE 174 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.36 1p3uA1 ILE 174 HG13 0.18 0.11 0.02 -0.04 1.21 1.47 1p3uA1 ILE 174 HG23 0.05 0.00 -0.11 -0.04 0.93 0.82 1p3uA1 ILE 174 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 1p3uA1 GLN 175 H 0.09 0.52 -0.21 -0.55 8.47 8.33 1p3uA1 GLN 175 HA 0.08 0.03 0.44 -0.75 4.36 4.15 1p3uA1 GLN 175 HB2 0.07 0.07 0.15 -0.04 2.15 2.39 1p3uA1 GLN 175 HB3 0.09 0.10 0.19 -0.04 2.02 2.36 1p3uA1 GLN 175 HG2 0.07 -0.02 0.01 -0.04 2.40 2.43 1p3uA1 GLN 175 HG3 0.10 -0.04 -0.11 -0.04 2.39 2.31 1p3uA1 GLN 175 HE21 0.07 0.02 0.01 -0.04 6.97 7.03 1p3uA1 GLN 175 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 1p3uA1 GLY 176 H 0.14 0.41 -0.33 -0.55 8.43 8.10 1p3uA1 GLY 176 HA2 0.27 -0.02 0.47 -0.51 4.01 4.23 1p3uA1 GLY 176 HA3 0.27 0.12 0.49 -0.51 4.01 4.37 1p3uA1 ALA 177 H 0.11 0.57 -0.02 -0.55 8.40 8.51 1p3uA1 ALA 177 HA -0.09 0.06 0.22 -0.75 4.34 3.77 1p3uA1 ALA 177 HB3 0.20 0.02 0.14 -0.04 1.41 1.73 1p3uA1 ARG 178 H 0.09 0.55 -0.20 -0.55 8.46 8.36 1p3uA1 ARG 178 HA 0.20 0.01 0.45 -0.75 4.34 4.25 1p3uA1 ARG 178 HB2 0.08 0.11 0.19 -0.04 1.90 2.25 1p3uA1 ARG 178 HB3 0.08 -0.05 0.03 -0.04 1.80 1.82 1p3uA1 ARG 178 HG2 0.08 -0.04 0.08 -0.04 1.67 1.74 1p3uA1 ARG 178 HG3 0.10 0.09 0.03 -0.04 1.67 1.85 1p3uA1 ARG 178 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.16 1p3uA1 ARG 178 HD3 0.05 -0.04 0.02 -0.04 3.22 3.22 1p3uA1 GLU 179 H 0.04 0.51 -0.21 -0.55 8.60 8.39 1p3uA1 GLU 179 HA 0.08 0.03 0.52 -0.75 4.29 4.17 1p3uA1 GLU 179 HB2 0.21 0.11 0.20 -0.04 2.09 2.56 1p3uA1 GLU 179 HB3 0.28 -0.07 0.04 -0.04 1.99 2.21 1p3uA1 GLU 179 HG2 0.14 -0.04 0.04 -0.04 2.34 2.45 1p3uA1 GLU 179 HG3 0.12 0.07 0.05 -0.04 2.34 2.54 1p3uA1 ALA 180 H -0.51 0.48 -0.23 -0.55 8.40 7.60 1p3uA1 ALA 180 HA -1.87 0.02 0.45 -0.75 4.34 2.19 1p3uA1 ALA 180 HB3 -1.06 0.03 0.10 -0.04 1.41 0.44 1p3uA1 PHE 181 H -0.14 0.54 -0.07 -0.55 8.34 8.12 1p3uA1 PHE 181 HA -0.18 0.03 0.43 -0.75 4.62 4.14 1p3uA1 PHE 181 HB2 -0.07 0.12 0.15 -0.04 3.15 3.31 1p3uA1 PHE 181 HB3 -0.08 -0.01 -0.07 -0.04 3.06 2.86 1p3uA1 PHE 181 HD2 -0.13 0.04 -0.02 -0.04 7.28 7.12 1p3uA1 PHE 181 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 1p3uA1 PHE 181 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 1p3uA1 ALA 182 H 0.09 0.45 -0.26 -0.55 8.40 8.12 1p3uA1 ALA 182 HA 0.09 0.02 0.41 -0.75 4.34 4.10 1p3uA1 ALA 182 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 1p3uA1 PHE 183 H 0.17 0.61 -0.15 -0.55 8.34 8.42 1p3uA1 PHE 183 HA 0.11 -0.02 0.44 -0.75 4.62 4.40 1p3uA1 PHE 183 HB2 0.26 0.02 0.16 -0.04 3.15 3.54 1p3uA1 PHE 183 HB3 0.03 0.14 0.19 -0.04 3.06 3.38 1p3uA1 PHE 183 HD2 0.34 0.01 0.01 -0.04 7.28 7.59 1p3uA1 PHE 183 HE2 0.11 0.03 -0.05 -0.04 7.38 7.43 1p3uA1 PHE 183 HZ -0.36 0.01 -0.03 -0.04 7.32 6.91 1p3uA1 TYR 184 H 0.13 0.51 -0.23 -0.55 8.29 8.15 1p3uA1 TYR 184 HA -0.26 -0.02 0.37 -0.75 4.56 3.90 1p3uA1 TYR 184 HB2 -0.44 0.05 0.14 -0.04 3.06 2.77 1p3uA1 TYR 184 HB3 -0.15 0.15 0.16 -0.04 2.98 3.09 1p3uA1 TYR 184 HD2 -0.54 0.00 -0.10 -0.04 7.15 6.47 1p3uA1 TYR 184 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.60 1p3uA1 LYS 185 H 0.08 0.49 -0.16 -0.55 8.42 8.27 1p3uA1 LYS 185 HA -0.03 0.01 0.41 -0.75 4.32 3.96 1p3uA1 LYS 185 HB2 0.04 0.10 0.13 -0.04 1.87 2.09 1p3uA1 LYS 185 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1p3uA1 LYS 185 HG2 0.06 -0.04 0.00 -0.04 1.46 1.45 1p3uA1 LYS 185 HG3 0.08 0.13 0.05 -0.04 1.46 1.69 1p3uA1 LYS 185 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.66 1p3uA1 LYS 185 HD3 -0.02 -0.04 -0.19 -0.04 1.68 1.40 1p3uA1 LYS 185 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.86 1p3uA1 LYS 185 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 1p3uA1 VAL 186 H -0.04 0.46 -0.18 -0.55 8.24 7.92 1p3uA1 VAL 186 HA 0.01 -0.02 0.46 -0.75 4.13 3.83 1p3uA1 VAL 186 HB -0.03 0.14 0.23 -0.04 2.12 2.42 1p3uA1 VAL 186 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.93 1p3uA1 VAL 186 HG23 0.12 0.03 0.04 -0.04 0.95 1.10 1p3uA1 VAL 187 H -0.42 0.63 -0.04 -0.55 8.24 7.87 1p3uA1 VAL 187 HA -0.09 -0.02 0.44 -0.75 4.13 3.71 1p3uA1 VAL 187 HB -0.57 0.15 0.16 -0.04 2.12 1.81 1p3uA1 VAL 187 HG13 -0.27 -0.02 -0.04 -0.04 0.97 0.60 1p3uA1 VAL 187 HG23 -1.21 0.02 0.03 -0.04 0.95 -0.25 1p3uA1 LEU 188 H -0.27 0.60 -0.09 -0.55 8.37 8.06 1p3uA1 LEU 188 HA 0.00 0.00 0.39 -0.75 4.35 3.99 1p3uA1 LEU 188 HB2 -0.29 0.03 0.07 -0.04 1.64 1.42 1p3uA1 LEU 188 HB3 -0.09 0.08 0.13 -0.04 1.64 1.72 1p3uA1 LEU 188 HG -0.09 -0.02 -0.04 -0.04 1.64 1.45 1p3uA1 LEU 188 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.69 1p3uA1 LEU 188 HD23 -0.10 0.01 -0.38 -0.04 0.89 0.37 1p3uA1 ARG 189 H -0.02 0.61 -0.17 -0.55 8.46 8.33 1p3uA1 ARG 189 HA 0.06 -0.01 0.31 -0.75 4.34 3.95 1p3uA1 ARG 189 HB2 0.03 0.07 0.12 -0.04 1.90 2.08 1p3uA1 ARG 189 HB3 0.03 0.10 -0.16 -0.04 1.80 1.74 1p3uA1 ARG 189 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 1p3uA1 ARG 189 HG3 -0.00 0.10 0.08 -0.04 1.67 1.80 1p3uA1 ARG 189 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1p3uA1 ARG 189 HD3 0.02 -0.07 0.12 -0.04 3.22 3.24 1p3uA1 GLU 190 H 0.05 0.42 -0.20 -0.55 8.60 8.32 1p3uA1 GLU 190 HA 0.06 0.06 0.47 -0.75 4.29 4.12 1p3uA1 GLU 190 HB2 0.15 0.07 0.19 -0.04 2.09 2.46 1p3uA1 GLU 190 HB3 0.11 -0.06 0.04 -0.04 1.99 2.04 1p3uA1 GLU 190 HG2 0.07 -0.02 0.03 -0.04 2.34 2.38 1p3uA1 GLU 190 HG3 0.09 0.15 0.07 -0.04 2.34 2.61 1p3uA1 THR 191 H 0.05 0.61 -0.08 -0.55 8.28 8.32 1p3uA1 THR 191 HA -0.06 -0.00 0.41 -0.75 4.39 3.98 1p3uA1 THR 191 HB -0.00 0.08 0.12 -0.04 4.32 4.47 1p3uA1 THR 191 HG23 -0.40 -0.00 0.03 -0.04 1.22 0.80 1p3uA1 PHE 192 H 0.21 0.53 -0.18 -0.55 8.34 8.35 1p3uA1 PHE 192 HA -0.02 0.15 0.84 -0.75 4.62 4.84 1p3uA1 PHE 192 HB2 -0.02 0.07 0.03 -0.04 3.15 3.18 1p3uA1 PHE 192 HB3 -0.01 -0.03 0.12 -0.04 3.06 3.10 1p3uA1 PHE 192 HD2 -0.03 0.10 0.03 -0.04 7.28 7.33 1p3uA1 PHE 192 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.22 1p3uA1 PHE 192 HZ 0.06 -0.04 -0.12 -0.04 7.32 7.17 1p3uA1 GLY 193 H 0.05 0.28 -0.47 -0.55 8.43 7.75 1p3uA1 GLY 193 HA2 0.04 0.02 0.31 -0.51 4.01 3.86 1p3uA1 GLY 193 HA3 0.04 -0.04 0.37 -0.51 4.01 3.87 1p3uA1 LEU 194 H 0.07 0.66 0.07 -0.55 8.37 8.63 1p3uA1 LEU 194 HA 0.04 0.12 0.79 -0.75 4.35 4.54 1p3uA1 LEU 194 HB2 0.04 -0.05 -0.01 -0.04 1.64 1.58 1p3uA1 LEU 194 HB3 0.02 -0.09 0.06 -0.04 1.64 1.59 1p3uA1 LEU 194 HG 0.10 0.01 -0.22 -0.04 1.64 1.50 1p3uA1 LEU 194 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.71 1p3uA1 LEU 194 HD23 0.04 0.02 -0.17 -0.04 0.89 0.74 1p3uA1 ALA 195 H 0.02 0.08 0.12 -0.55 8.40 8.07 1p3uA1 ALA 195 HA 0.02 0.06 0.41 -0.75 4.34 4.08 1p3uA1 ALA 195 HB3 0.02 0.00 0.08 -0.04 1.41 1.46 1p3uA1 ALA 196 H 0.03 0.07 0.14 -0.55 8.40 8.09 1p3uA1 ALA 196 HA 0.03 0.08 0.45 -0.75 4.34 4.15 1p3uA1 ALA 196 HB3 0.03 0.00 0.09 -0.04 1.41 1.50 1p3uA1 ASP 197 H 0.03 0.12 0.14 -0.55 8.40 8.15 1p3uA1 ASP 197 HA 0.02 0.02 0.29 -0.75 4.63 4.20 1p3uA1 ASP 197 HB2 0.02 0.22 -0.07 -0.04 2.71 2.84 1p3uA1 ASP 197 HB3 0.02 -0.03 0.12 -0.04 2.70 2.76 1p3uA1 ALA 198 H 0.01 0.31 -0.45 -0.55 8.40 7.72 1p3uA1 ALA 198 HA 0.00 0.01 0.43 -0.75 4.34 4.03 1p3uA1 ALA 198 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 1p3uA1 GLU 199 H -0.01 0.19 0.17 -0.55 8.60 8.40 1p3uA1 GLU 199 HA -0.02 0.14 0.73 -0.75 4.29 4.38 1p3uA1 GLU 199 HB2 -0.01 0.01 -0.02 -0.04 2.09 2.02 1p3uA1 GLU 199 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.94 1p3uA1 GLU 199 HG2 -0.01 0.17 -0.62 -0.04 2.34 1.84 1p3uA1 GLU 199 HG3 -0.01 -0.06 -0.08 -0.04 2.34 2.15 1p3uA1 ALA 200 H -0.04 0.08 0.06 -0.55 8.40 7.95 1p3uA1 ALA 200 HA -0.04 0.13 0.38 -0.75 4.34 4.06 1p3uA1 ALA 200 HB3 -0.05 0.00 -0.17 -0.04 1.41 1.16 1p3uA1 PRO 201 HA -0.02 0.00 0.42 -0.51 4.44 4.33 1p3uA1 PRO 201 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.23 1p3uA1 PRO 201 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 1p3uA1 PRO 201 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1p3uA1 PRO 201 HG3 -0.02 0.06 0.10 -0.04 2.03 2.14 1p3uA1 PRO 201 HD2 -0.03 0.08 0.17 -0.04 3.68 3.85 1p3uA1 PRO 201 HD3 -0.03 0.16 0.21 -0.04 3.65 3.95 1p3uA1 GLU 202 H -0.01 0.07 0.18 -0.55 8.60 8.29 1p3uA1 GLU 202 HA -0.02 0.07 0.38 -0.75 4.29 3.97 1p3uA1 GLU 202 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1p3uA1 GLU 202 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1p3uA1 GLU 202 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.18 1p3uA1 GLU 202 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 1p3uA1 GLY 203 H -0.02 0.16 0.14 -0.55 8.43 8.16 1p3uA1 GLY 203 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 1p3uA1 GLY 203 HA3 -0.02 0.15 0.70 -0.51 4.01 4.33 1p3uA1 MET 204 H -0.02 0.39 -0.28 -0.55 8.47 8.01 1p3uA1 MET 204 HA -0.03 -0.01 0.35 -0.75 4.52 4.08 1p3uA1 MET 204 HB2 -0.03 0.06 0.03 -0.04 2.15 2.17 1p3uA1 MET 204 HB3 -0.04 -0.03 -0.00 -0.04 2.03 1.92 1p3uA1 MET 204 HG2 -0.05 0.01 -0.32 -0.04 2.63 2.22 1p3uA1 MET 204 HG3 -0.03 -0.03 0.02 -0.04 2.56 2.48 1p3uA1 MET 204 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 1p3uA1 MET 205 H -0.03 0.14 0.19 -0.55 8.47 8.22 1p3uA1 MET 205 HA -0.04 0.20 0.84 -0.75 4.52 4.77 1p3uA1 MET 205 HB2 -0.03 -0.02 0.11 -0.04 2.15 2.16 1p3uA1 MET 205 HB3 -0.03 -0.05 0.00 -0.04 2.03 1.91 1p3uA1 MET 205 HG2 -0.02 0.19 -0.11 -0.04 2.63 2.65 1p3uA1 MET 205 HG3 -0.02 -0.04 0.00 -0.04 2.56 2.46 1p3uA1 MET 205 HE3 -0.03 0.03 -0.13 -0.04 2.10 1.93 1p3uA1 PRO 206 HA -0.11 0.11 0.16 -0.51 4.44 4.09 1p3uA1 PRO 206 HB2 -0.07 0.01 0.07 -0.04 2.28 2.25 1p3uA1 PRO 206 HB3 -0.09 0.01 0.07 -0.04 2.02 1.97 1p3uA1 PRO 206 HG2 -0.04 0.00 0.08 -0.04 2.03 2.03 1p3uA1 PRO 206 HG3 -0.07 0.11 0.06 -0.04 2.03 2.10 1p3uA1 PRO 206 HD2 -0.05 0.08 0.13 -0.04 3.68 3.81 1p3uA1 PRO 206 HD3 -0.05 0.22 0.22 -0.04 3.65 4.00