============================================================================= 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. PHE 10 1.000 3.321 23.562 -47.456 -99.200 -91.000 PHE 16 1.000 16.938 34.243 -49.261 -99.200 -91.000 HIS 26 0.900 0.525 38.251 -50.776 -99.200 -91.000 PHE 27 1.000 -0.831 34.154 -48.498 -99.200 -91.000 TRP 30 1.040 -7.036 37.729 -51.389 -99.200 -91.000 TRP6 30 1.020 -4.697 38.094 -51.407 -99.200 -91.000 PHE 50 1.000 7.366 24.024 -43.874 -99.200 -91.000 PHE 52 1.000 1.532 24.616 -42.294 -99.200 -91.000 TYR 55 0.840 -7.149 33.723 -45.282 -99.200 -91.000 HIS 70 0.900 -2.111 34.537 -53.245 -99.200 -91.000 HIS 94 0.900 2.629 16.606 -47.597 -99.200 -91.000 PHE 101 1.000 -8.458 4.205 -57.054 -99.200 -91.000 HIS 112 0.900 -26.037 9.751 -64.879 -99.200 -91.000 HIS 113 0.900 -25.115 7.530 -61.650 -99.200 -91.000 TYR 117 0.840 -19.013 14.348 -54.332 -99.200 -91.000 PHE 118 1.000 -15.597 13.241 -57.662 -99.200 -91.000 TYR 121 0.840 -15.676 18.934 -54.291 -99.200 -91.000 PHE 141 1.000 -9.899 0.938 -61.011 -99.200 -91.000 PHE 143 1.000 -7.371 6.065 -62.448 -99.200 -91.000 PHE 146 1.000 -11.739 17.386 -60.453 -99.200 -91.000 HIS 149 0.900 -2.782 23.053 -56.903 -99.200 -91.000 TYR 160 0.840 -17.552 9.969 -44.040 -99.200 -91.000 HIS 161 0.900 -14.882 13.073 -51.297 -99.200 -91.000 HIS 166 0.900 -25.298 3.263 -51.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u1pA1 LYS 8 HA 0.02 -0.06 0.18 -0.75 4.32 3.71 1u1pA1 LYS 8 HB2 0.02 -0.02 0.07 -0.04 1.87 1.89 1u1pA1 LYS 8 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 1u1pA1 LYS 8 HG2 0.03 0.01 0.16 -0.04 1.46 1.61 1u1pA1 LYS 8 HG3 0.03 0.01 0.16 -0.04 1.46 1.61 1u1pA1 LYS 8 HD2 0.03 0.07 0.08 -0.04 1.69 1.83 1u1pA1 LYS 8 HD3 0.02 -0.03 0.06 -0.04 1.68 1.68 1u1pA1 LYS 8 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1u1pA1 LYS 8 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1u1pA1 GLU 9 H 0.03 0.14 0.13 -0.55 8.60 8.35 1u1pA1 GLU 9 HA 0.02 0.25 0.95 -0.75 4.29 4.76 1u1pA1 GLU 9 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 1u1pA1 GLU 9 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 1u1pA1 GLU 9 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 1u1pA1 GLU 9 HG3 0.03 0.06 -0.23 -0.04 2.34 2.15 1u1pA1 PRO 10 HA 0.01 0.04 0.43 -0.51 4.44 4.41 1u1pA1 PRO 10 HB2 0.02 -0.11 0.11 -0.04 2.28 2.26 1u1pA1 PRO 10 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 1u1pA1 PRO 10 HG2 0.02 0.07 0.12 -0.04 2.03 2.20 1u1pA1 PRO 10 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1u1pA1 PRO 10 HD2 0.03 0.08 0.20 -0.04 3.68 3.94 1u1pA1 PRO 10 HD3 0.02 0.25 0.29 -0.04 3.65 4.17 1u1pA1 GLU 11 H 0.01 0.16 0.18 -0.55 8.60 8.41 1u1pA1 GLU 11 HA 0.02 0.15 0.35 -0.75 4.29 4.05 1u1pA1 GLU 11 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 1u1pA1 GLU 11 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 1u1pA1 GLU 11 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1u1pA1 GLU 11 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 1u1pA1 GLN 12 H 0.01 0.04 -0.26 -0.55 8.47 7.71 1u1pA1 GLN 12 HA 0.01 0.08 0.38 -0.75 4.36 4.07 1u1pA1 GLN 12 HB2 -0.00 -0.07 0.08 -0.04 2.15 2.12 1u1pA1 GLN 12 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1u1pA1 GLN 12 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1u1pA1 GLN 12 HG3 0.03 0.19 -0.05 -0.04 2.39 2.52 1u1pA1 GLN 12 HE21 0.01 -0.04 -0.42 -0.04 6.97 6.47 1u1pA1 GLN 12 HE22 0.04 0.49 -0.31 -0.04 7.69 7.87 1u1pA1 LEU 13 H 0.03 0.22 -0.23 -0.55 8.37 7.84 1u1pA1 LEU 13 HA 0.05 0.18 0.59 -0.75 4.35 4.41 1u1pA1 LEU 13 HB2 0.04 0.05 0.04 -0.04 1.64 1.73 1u1pA1 LEU 13 HB3 0.04 -0.02 0.11 -0.04 1.64 1.74 1u1pA1 LEU 13 HG 0.02 -0.11 0.02 -0.04 1.64 1.53 1u1pA1 LEU 13 HD13 0.03 -0.01 0.05 -0.04 0.93 0.97 1u1pA1 LEU 13 HD23 0.04 0.05 -0.02 -0.04 0.89 0.91 1u1pA1 ARG 14 H 0.05 0.28 -0.46 -0.55 8.46 7.78 1u1pA1 ARG 14 HA 0.09 0.07 0.67 -0.75 4.34 4.42 1u1pA1 ARG 14 HB2 0.05 0.04 -0.00 -0.04 1.90 1.95 1u1pA1 ARG 14 HB3 0.09 0.15 0.07 -0.04 1.80 2.08 1u1pA1 ARG 14 HG2 0.06 -0.20 -0.33 -0.04 1.67 1.17 1u1pA1 ARG 14 HG3 0.05 0.14 -0.35 -0.04 1.67 1.47 1u1pA1 ARG 14 HD2 0.07 0.15 -0.25 -0.04 3.22 3.15 1u1pA1 ARG 14 HD3 0.05 -0.14 -0.11 -0.04 3.22 2.98 1u1pA1 LYS 15 H 0.07 0.27 -0.31 -0.55 8.42 7.90 1u1pA1 LYS 15 HA 0.08 0.24 1.16 -0.75 4.32 5.03 1u1pA1 LYS 15 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.78 1u1pA1 LYS 15 HB3 0.06 0.07 0.10 -0.04 1.79 1.97 1u1pA1 LYS 15 HG2 0.26 -0.04 -0.33 -0.04 1.46 1.31 1u1pA1 LYS 15 HG3 0.16 0.02 -0.11 -0.04 1.46 1.49 1u1pA1 LYS 15 HD2 -0.25 -0.05 -0.16 -0.04 1.69 1.19 1u1pA1 LYS 15 HD3 -0.06 -0.03 -0.18 -0.04 1.68 1.37 1u1pA1 LYS 15 HE2 -0.05 0.05 -0.13 -0.04 2.99 2.83 1u1pA1 LYS 15 HE3 -0.10 0.00 -0.15 -0.04 2.99 2.71 1u1pA1 LEU 16 H 0.07 0.70 0.41 -0.55 8.37 9.00 1u1pA1 LEU 16 HA 0.11 0.17 1.05 -0.75 4.35 4.93 1u1pA1 LEU 16 HB2 -0.09 -0.05 0.10 -0.04 1.64 1.56 1u1pA1 LEU 16 HB3 -0.07 0.03 -0.09 -0.04 1.64 1.47 1u1pA1 LEU 16 HG 0.10 -0.02 -0.23 -0.04 1.64 1.45 1u1pA1 LEU 16 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.77 1u1pA1 LEU 16 HD23 0.05 0.00 -0.22 -0.04 0.89 0.68 1u1pA1 PHE 17 H 0.19 0.78 0.25 -0.55 8.34 9.02 1u1pA1 PHE 17 HA -0.53 0.13 0.77 -0.75 4.62 4.24 1u1pA1 PHE 17 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.07 1u1pA1 PHE 17 HB3 -0.09 0.07 0.07 -0.04 3.06 3.07 1u1pA1 PHE 17 HD2 -0.41 -0.01 -0.11 -0.04 7.28 6.72 1u1pA1 PHE 17 HE2 -0.59 -0.02 -0.06 -0.04 7.38 6.67 1u1pA1 PHE 17 HZ -0.43 -0.01 -0.05 -0.04 7.32 6.79 1u1pA1 ILE 18 H -0.85 0.68 0.27 -0.55 8.25 7.81 1u1pA1 ILE 18 HA -0.25 0.20 0.86 -0.75 4.18 4.24 1u1pA1 ILE 18 HB -0.31 -0.14 0.03 -0.04 1.89 1.43 1u1pA1 ILE 18 HG12 -0.39 0.05 -0.32 -0.04 1.49 0.79 1u1pA1 ILE 18 HG13 -0.52 -0.04 -0.22 -0.04 1.21 0.39 1u1pA1 ILE 18 HG23 -0.03 0.01 -0.24 -0.04 0.93 0.63 1u1pA1 ILE 18 HD13 -0.49 0.05 -0.27 -0.04 0.88 0.13 1u1pA1 GLY 19 H -0.14 0.70 0.14 -0.55 8.43 8.59 1u1pA1 GLY 19 HA2 -0.28 0.12 0.89 -0.51 4.01 4.23 1u1pA1 GLY 19 HA3 0.05 0.08 0.37 -0.51 4.01 4.00 1u1pA1 GLY 20 H 0.02 0.26 0.29 -0.55 8.43 8.45 1u1pA1 GLY 20 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1u1pA1 GLY 20 HA3 -0.00 0.06 0.51 -0.51 4.01 4.07 1u1pA1 LEU 21 H -0.04 0.37 -0.16 -0.55 8.37 8.00 1u1pA1 LEU 21 HA -0.06 0.04 0.26 -0.75 4.35 3.84 1u1pA1 LEU 21 HB2 -0.06 -0.13 -0.32 -0.04 1.64 1.09 1u1pA1 LEU 21 HB3 -0.07 0.04 -0.16 -0.04 1.64 1.41 1u1pA1 LEU 21 HG -0.13 0.15 -0.25 -0.04 1.64 1.37 1u1pA1 LEU 21 HD13 -0.12 -0.03 -0.31 -0.04 0.93 0.42 1u1pA1 LEU 21 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.62 1u1pA1 SER 22 H -0.11 0.12 0.11 -0.55 8.46 8.03 1u1pA1 SER 22 HA -0.28 0.12 0.44 -0.75 4.49 4.02 1u1pA1 SER 22 HB2 -0.23 0.17 0.13 -0.04 3.95 3.97 1u1pA1 SER 22 HB3 -0.19 -0.06 0.12 -0.04 3.93 3.76 1u1pA1 PHE 23 H -0.69 0.18 0.17 -0.55 8.34 7.45 1u1pA1 PHE 23 HA -0.02 0.09 0.35 -0.75 4.62 4.29 1u1pA1 PHE 23 HB2 -0.01 0.00 0.11 -0.04 3.15 3.22 1u1pA1 PHE 23 HB3 -0.00 0.06 0.13 -0.04 3.06 3.21 1u1pA1 PHE 23 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.15 1u1pA1 PHE 23 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 1u1pA1 PHE 23 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 1u1pA1 GLU 24 H -0.31 -0.04 -0.65 -0.55 8.60 7.06 1u1pA1 GLU 24 HA 0.12 0.20 0.67 -0.75 4.29 4.52 1u1pA1 GLU 24 HB2 -0.10 0.01 -0.04 -0.04 2.09 1.92 1u1pA1 GLU 24 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1u1pA1 GLU 24 HG2 0.27 0.05 -0.07 -0.04 2.34 2.55 1u1pA1 GLU 24 HG3 0.15 -0.07 -0.08 -0.04 2.34 2.29 1u1pA1 THR 25 H -0.07 0.54 -0.22 -0.55 8.28 7.99 1u1pA1 THR 25 HA -0.03 -0.05 0.44 -0.75 4.39 4.00 1u1pA1 THR 25 HB -0.05 0.10 -0.02 -0.04 4.32 4.31 1u1pA1 THR 25 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.94 1u1pA1 THR 26 H -0.00 -0.01 0.19 -0.55 8.28 7.91 1u1pA1 THR 26 HA -0.01 0.32 0.85 -0.75 4.39 4.79 1u1pA1 THR 26 HB 0.00 -0.06 0.18 -0.04 4.32 4.40 1u1pA1 THR 26 HG23 0.01 0.12 -0.09 -0.04 1.22 1.22 1u1pA1 ASP 27 H -0.01 0.26 0.16 -0.55 8.40 8.27 1u1pA1 ASP 27 HA -0.00 0.05 0.30 -0.75 4.63 4.23 1u1pA1 ASP 27 HB2 0.00 -0.02 0.15 -0.04 2.71 2.80 1u1pA1 ASP 27 HB3 0.00 0.16 0.05 -0.04 2.70 2.87 1u1pA1 GLU 28 H 0.01 0.09 -0.15 -0.55 8.60 8.00 1u1pA1 GLU 28 HA 0.02 0.15 0.41 -0.75 4.29 4.11 1u1pA1 GLU 28 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 1u1pA1 GLU 28 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 1u1pA1 GLU 28 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1u1pA1 GLU 28 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1u1pA1 SER 29 H 0.02 0.04 -0.15 -0.55 8.46 7.82 1u1pA1 SER 29 HA 0.03 0.14 0.50 -0.75 4.49 4.40 1u1pA1 SER 29 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1u1pA1 SER 29 HB3 0.01 0.06 0.10 -0.04 3.93 4.05 1u1pA1 LEU 30 H 0.04 0.52 -0.23 -0.55 8.37 8.15 1u1pA1 LEU 30 HA 0.15 0.02 0.34 -0.75 4.35 4.11 1u1pA1 LEU 30 HB2 0.04 0.04 -0.06 -0.04 1.64 1.61 1u1pA1 LEU 30 HB3 0.06 0.09 -0.01 -0.04 1.64 1.74 1u1pA1 LEU 30 HG 0.16 0.01 -0.22 -0.04 1.64 1.55 1u1pA1 LEU 30 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.98 1u1pA1 LEU 30 HD23 -0.05 -0.02 -0.25 -0.04 0.89 0.53 1u1pA1 ARG 31 H 0.07 0.47 -0.21 -0.55 8.46 8.24 1u1pA1 ARG 31 HA 0.12 0.01 0.37 -0.75 4.34 4.08 1u1pA1 ARG 31 HB2 0.03 0.01 0.08 -0.04 1.90 1.99 1u1pA1 ARG 31 HB3 0.04 0.08 0.15 -0.04 1.80 2.03 1u1pA1 ARG 31 HG2 0.03 0.03 -0.31 -0.04 1.67 1.38 1u1pA1 ARG 31 HG3 0.03 -0.04 -0.02 -0.04 1.67 1.61 1u1pA1 ARG 31 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 1u1pA1 ARG 31 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 1u1pA1 SER 32 H 0.06 0.46 -0.16 -0.55 8.46 8.28 1u1pA1 SER 32 HA 0.02 0.03 0.36 -0.75 4.49 4.14 1u1pA1 SER 32 HB2 0.02 0.02 0.13 -0.04 3.95 4.09 1u1pA1 SER 32 HB3 0.05 0.04 0.13 -0.04 3.93 4.10 1u1pA1 HIS 33 H 0.16 0.33 -0.38 -0.55 8.41 7.97 1u1pA1 HIS 33 HA -0.02 0.07 0.50 -0.75 4.63 4.43 1u1pA1 HIS 33 HB2 -0.05 -0.06 0.13 -0.04 3.26 3.25 1u1pA1 HIS 33 HB3 -0.13 0.05 0.18 -0.04 3.20 3.26 1u1pA1 HIS 33 HD2 -2.06 -0.01 -0.19 -0.04 6.97 4.67 1u1pA1 HIS 33 HE1 0.17 0.01 0.05 -0.04 7.75 7.93 1u1pA1 PHE 34 H 0.31 0.49 0.06 -0.55 8.34 8.66 1u1pA1 PHE 34 HA 0.63 0.08 0.38 -0.75 4.62 4.96 1u1pA1 PHE 34 HB2 0.10 0.08 0.06 -0.04 3.15 3.35 1u1pA1 PHE 34 HB3 0.18 -0.03 -0.00 -0.04 3.06 3.17 1u1pA1 PHE 34 HD2 0.13 0.08 -0.01 -0.04 7.28 7.43 1u1pA1 PHE 34 HE2 -0.46 0.00 -0.12 -0.04 7.38 6.76 1u1pA1 PHE 34 HZ -0.23 -0.01 -0.15 -0.04 7.32 6.89 1u1pA1 GLU 35 H 0.13 0.55 -0.37 -0.55 8.60 8.36 1u1pA1 GLU 35 HA 0.18 0.14 0.49 -0.75 4.29 4.34 1u1pA1 GLU 35 HB2 0.01 0.12 0.04 -0.04 2.09 2.22 1u1pA1 GLU 35 HB3 0.02 -0.07 0.10 -0.04 1.99 2.00 1u1pA1 GLU 35 HG2 0.05 -0.10 0.10 -0.04 2.34 2.34 1u1pA1 GLU 35 HG3 0.06 0.19 0.05 -0.04 2.34 2.60 1u1pA1 GLN 36 H -0.17 0.40 -0.48 -0.55 8.47 7.68 1u1pA1 GLN 36 HA -0.38 0.02 0.43 -0.75 4.36 3.68 1u1pA1 GLN 36 HB2 -1.92 0.09 0.09 -0.04 2.15 0.36 1u1pA1 GLN 36 HB3 -1.39 -0.06 0.07 -0.04 2.02 0.60 1u1pA1 GLN 36 HG2 -0.42 -0.10 0.08 -0.04 2.40 1.93 1u1pA1 GLN 36 HG3 -0.39 0.18 0.16 -0.04 2.39 2.29 1u1pA1 GLN 36 HE21 -0.30 -0.11 0.06 -0.04 6.97 6.58 1u1pA1 GLN 36 HE22 -0.71 0.39 0.18 -0.04 7.69 7.51 1u1pA1 TRP 37 H 0.30 0.39 -0.41 -0.55 7.97 7.70 1u1pA1 TRP 37 HA 0.01 0.19 0.85 -0.75 4.62 4.92 1u1pA1 TRP 37 HB2 0.11 0.06 0.01 -0.04 3.23 3.37 1u1pA1 TRP 37 HB3 -0.10 -0.05 0.08 -0.04 3.23 3.11 1u1pA1 TRP 37 HD1 0.00 -0.05 -0.14 -0.04 7.22 6.99 1u1pA1 TRP 37 HE1 0.00 0.00 -0.07 -0.04 10.20 10.09 1u1pA1 TRP 37 HE3 0.16 0.07 0.01 -0.04 7.59 7.79 1u1pA1 TRP 37 HZ2 -0.06 0.03 -0.02 -0.04 7.44 7.34 1u1pA1 TRP 37 HZ3 -0.85 -0.05 -0.26 -0.04 7.13 5.93 1u1pA1 TRP 37 HH2 -0.32 -0.04 -0.03 -0.04 7.19 6.76 1u1pA1 GLY 38 H 0.20 0.46 -0.20 -0.55 8.43 8.33 1u1pA1 GLY 38 HA2 0.13 -0.00 0.26 -0.51 4.01 3.89 1u1pA1 GLY 38 HA3 0.24 0.07 0.69 -0.51 4.01 4.49 1u1pA1 THR 39 H 0.18 0.07 0.17 -0.55 8.28 8.15 1u1pA1 THR 39 HA 0.09 0.14 0.64 -0.75 4.39 4.51 1u1pA1 THR 39 HB 0.10 -0.13 0.20 -0.04 4.32 4.44 1u1pA1 THR 39 HG23 0.04 0.03 -0.11 -0.04 1.22 1.14 1u1pA1 LEU 40 H 0.03 0.18 0.21 -0.55 8.37 8.24 1u1pA1 LEU 40 HA -0.14 0.28 0.88 -0.75 4.35 4.62 1u1pA1 LEU 40 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1u1pA1 LEU 40 HB3 -0.11 0.01 -0.01 -0.04 1.64 1.49 1u1pA1 LEU 40 HG -0.06 0.10 -0.12 -0.04 1.64 1.52 1u1pA1 LEU 40 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.79 1u1pA1 LEU 40 HD23 -0.79 -0.01 -0.28 -0.04 0.89 -0.24 1u1pA1 THR 41 H -0.04 0.69 0.28 -0.55 8.28 8.66 1u1pA1 THR 41 HA 0.00 0.15 0.75 -0.75 4.39 4.53 1u1pA1 THR 41 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1u1pA1 THR 41 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 1u1pA1 ASP 42 H -0.05 0.29 0.12 -0.55 8.40 8.21 1u1pA1 ASP 42 HA -0.02 0.10 0.51 -0.75 4.63 4.48 1u1pA1 ASP 42 HB2 -0.02 0.13 -0.30 -0.04 2.71 2.48 1u1pA1 ASP 42 HB3 -0.02 -0.06 -0.10 -0.04 2.70 2.48 1u1pA1 CYS 43 H -0.01 0.27 0.06 -0.55 8.50 8.28 1u1pA1 CYS 43 HA -0.02 0.29 0.80 -0.75 4.58 4.89 1u1pA1 CYS 43 HB2 -0.03 0.05 -0.13 -0.04 2.97 2.82 1u1pA1 CYS 43 HB3 -0.00 -0.03 0.06 -0.04 2.97 2.95 1u1pA1 VAL 44 H 0.02 0.63 0.31 -0.55 8.24 8.65 1u1pA1 VAL 44 HA -0.01 0.05 0.76 -0.75 4.13 4.18 1u1pA1 VAL 44 HB 0.01 0.07 -0.25 -0.04 2.12 1.91 1u1pA1 VAL 44 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 1u1pA1 VAL 44 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 1u1pA1 VAL 45 H -0.04 0.15 0.13 -0.55 8.24 7.93 1u1pA1 VAL 45 HA -0.15 0.13 0.82 -0.75 4.13 4.18 1u1pA1 VAL 45 HB -0.06 -0.07 0.07 -0.04 2.12 2.02 1u1pA1 VAL 45 HG13 -0.11 0.08 -0.16 -0.04 0.97 0.74 1u1pA1 VAL 45 HG23 -0.05 -0.00 -0.44 -0.04 0.95 0.41 1u1pA1 MET 46 H -0.42 0.59 0.40 -0.55 8.47 8.50 1u1pA1 MET 46 HA -0.15 0.05 0.58 -0.75 4.52 4.25 1u1pA1 MET 46 HB2 -1.40 0.14 0.15 -0.04 2.15 1.01 1u1pA1 MET 46 HB3 -0.56 0.01 -0.06 -0.04 2.03 1.38 1u1pA1 MET 46 HG2 0.05 0.01 -0.06 -0.04 2.63 2.59 1u1pA1 MET 46 HG3 -0.00 0.03 -0.00 -0.04 2.56 2.54 1u1pA1 MET 46 HE3 0.07 0.01 -0.08 -0.04 2.10 2.06 1u1pA1 ARG 47 H -0.08 0.19 0.19 -0.55 8.46 8.20 1u1pA1 ARG 47 HA -0.07 0.13 1.01 -0.75 4.34 4.65 1u1pA1 ARG 47 HB2 -0.03 -0.06 -0.08 -0.04 1.90 1.68 1u1pA1 ARG 47 HB3 -0.02 0.06 -0.32 -0.04 1.80 1.48 1u1pA1 ARG 47 HG2 -0.04 -0.06 -0.36 -0.04 1.67 1.17 1u1pA1 ARG 47 HG3 -0.06 -0.02 -0.42 -0.04 1.67 1.12 1u1pA1 ARG 47 HD2 -0.02 -0.11 -0.04 -0.04 3.22 3.01 1u1pA1 ARG 47 HD3 -0.02 0.25 -0.00 -0.04 3.22 3.41 1u1pA1 ASP 48 H -0.01 0.89 0.06 -0.55 8.40 8.79 1u1pA1 ASP 48 HA 0.02 0.13 0.50 -0.75 4.63 4.53 1u1pA1 ASP 48 HB2 0.01 0.13 0.05 -0.04 2.71 2.86 1u1pA1 ASP 48 HB3 0.00 -0.18 0.13 -0.04 2.70 2.62 1u1pA1 PRO 49 HA 0.00 0.09 0.33 -0.51 4.44 4.36 1u1pA1 PRO 49 HB2 0.01 -0.02 0.04 -0.04 2.28 2.28 1u1pA1 PRO 49 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1u1pA1 PRO 49 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1u1pA1 PRO 49 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 1u1pA1 PRO 49 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1u1pA1 PRO 49 HD3 0.02 0.29 0.37 -0.04 3.65 4.29 1u1pA1 ASN 50 H 0.01 -0.03 -0.41 -0.55 8.53 7.55 1u1pA1 ASN 50 HA 0.00 0.22 0.76 -0.75 4.76 5.00 1u1pA1 ASN 50 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 1u1pA1 ASN 50 HB3 0.01 -0.10 0.12 -0.04 2.79 2.77 1u1pA1 ASN 50 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 1u1pA1 ASN 50 HD22 0.00 -0.04 -0.09 -0.04 7.74 7.58 1u1pA1 THR 51 H 0.00 0.02 0.05 -0.55 8.28 7.81 1u1pA1 THR 51 HA -0.00 0.17 0.48 -0.75 4.39 4.28 1u1pA1 THR 51 HB -0.00 0.06 0.17 -0.04 4.32 4.50 1u1pA1 THR 51 HG23 0.00 0.00 0.06 -0.04 1.22 1.24 1u1pA1 LYS 52 H -0.00 0.45 -0.45 -0.55 8.42 7.87 1u1pA1 LYS 52 HA -0.01 0.08 0.18 -0.75 4.32 3.82 1u1pA1 LYS 52 HB2 -0.00 0.26 -0.02 -0.04 1.87 2.06 1u1pA1 LYS 52 HB3 -0.00 -0.08 0.11 -0.04 1.79 1.77 1u1pA1 LYS 52 HG2 -0.00 0.14 -0.28 -0.04 1.46 1.28 1u1pA1 LYS 52 HG3 -0.00 -0.05 -0.09 -0.04 1.46 1.28 1u1pA1 LYS 52 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.56 1u1pA1 LYS 52 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.62 1u1pA1 LYS 52 HE2 -0.00 0.11 -0.00 -0.04 2.99 3.06 1u1pA1 LYS 52 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1u1pA1 ARG 53 H -0.00 -0.12 -0.89 -0.55 8.46 6.89 1u1pA1 ARG 53 HA 0.00 0.10 0.43 -0.75 4.34 4.11 1u1pA1 ARG 53 HB2 0.00 -0.14 0.03 -0.04 1.90 1.75 1u1pA1 ARG 53 HB3 0.01 0.14 -0.01 -0.04 1.80 1.89 1u1pA1 ARG 53 HG2 -0.01 0.13 0.02 -0.04 1.67 1.77 1u1pA1 ARG 53 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 1u1pA1 ARG 53 HD2 -0.01 0.01 0.08 -0.04 3.22 3.27 1u1pA1 ARG 53 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.18 1u1pA1 SER 54 H 0.02 0.15 0.21 -0.55 8.46 8.30 1u1pA1 SER 54 HA -0.05 0.15 0.57 -0.75 4.49 4.41 1u1pA1 SER 54 HB2 -0.00 0.11 0.13 -0.04 3.95 4.14 1u1pA1 SER 54 HB3 0.05 0.02 0.21 -0.04 3.93 4.17 1u1pA1 ARG 55 H -0.14 0.87 0.39 -0.55 8.46 9.02 1u1pA1 ARG 55 HA 0.04 0.12 0.59 -0.75 4.34 4.34 1u1pA1 ARG 55 HB2 -0.33 0.04 -0.03 -0.04 1.90 1.55 1u1pA1 ARG 55 HB3 0.23 -0.01 0.06 -0.04 1.80 2.03 1u1pA1 ARG 55 HG2 0.05 -0.02 -0.16 -0.04 1.67 1.51 1u1pA1 ARG 55 HG3 -0.04 -0.06 -0.41 -0.04 1.67 1.11 1u1pA1 ARG 55 HD2 0.07 0.01 -0.22 -0.04 3.22 3.03 1u1pA1 ARG 55 HD3 0.01 -0.02 -0.22 -0.04 3.22 2.95 1u1pA1 GLY 56 H -0.05 0.05 -0.29 -0.55 8.43 7.59 1u1pA1 GLY 56 HA2 0.01 0.13 0.17 -0.51 4.01 3.81 1u1pA1 GLY 56 HA3 0.08 0.14 0.51 -0.51 4.01 4.23 1u1pA1 PHE 57 H -0.26 0.21 0.03 -0.55 8.34 7.76 1u1pA1 PHE 57 HA -0.33 0.24 0.71 -0.75 4.62 4.48 1u1pA1 PHE 57 HB2 -0.88 0.07 0.08 -0.04 3.15 2.38 1u1pA1 PHE 57 HB3 -0.17 0.03 -0.18 -0.04 3.06 2.70 1u1pA1 PHE 57 HD2 -0.29 0.12 -0.26 -0.04 7.28 6.81 1u1pA1 PHE 57 HE2 0.21 0.01 -0.10 -0.04 7.38 7.46 1u1pA1 PHE 57 HZ 0.14 0.00 -0.07 -0.04 7.32 7.35 1u1pA1 GLY 58 H -0.46 0.53 0.35 -0.55 8.43 8.30 1u1pA1 GLY 58 HA2 -0.26 0.03 0.81 -0.51 4.01 4.08 1u1pA1 GLY 58 HA3 -0.21 0.04 0.47 -0.51 4.01 3.81 1u1pA1 PHE 59 H 0.05 0.54 0.39 -0.55 8.34 8.76 1u1pA1 PHE 59 HA -0.10 0.34 1.06 -0.75 4.62 5.17 1u1pA1 PHE 59 HB2 -0.02 -0.08 -0.00 -0.04 3.15 3.00 1u1pA1 PHE 59 HB3 -0.02 0.05 -0.06 -0.04 3.06 2.99 1u1pA1 PHE 59 HD2 0.07 0.01 -0.23 -0.04 7.28 7.09 1u1pA1 PHE 59 HE2 0.33 -0.01 -0.12 -0.04 7.38 7.53 1u1pA1 PHE 59 HZ 0.27 0.03 -0.09 -0.04 7.32 7.49 1u1pA1 VAL 60 H -0.03 0.62 0.33 -0.55 8.24 8.61 1u1pA1 VAL 60 HA -0.10 0.20 0.93 -0.75 4.13 4.41 1u1pA1 VAL 60 HB -0.35 0.05 -0.00 -0.04 2.12 1.78 1u1pA1 VAL 60 HG13 -0.27 -0.02 -0.21 -0.04 0.97 0.42 1u1pA1 VAL 60 HG23 -0.48 0.02 -0.03 -0.04 0.95 0.42 1u1pA1 THR 61 H -0.14 0.62 0.31 -0.55 8.28 8.53 1u1pA1 THR 61 HA -0.00 0.36 1.13 -0.75 4.39 5.12 1u1pA1 THR 61 HB -0.03 -0.16 0.07 -0.04 4.32 4.17 1u1pA1 THR 61 HG23 0.03 0.04 -0.24 -0.04 1.22 1.00 1u1pA1 TYR 62 H 0.19 0.63 0.28 -0.55 8.29 8.84 1u1pA1 TYR 62 HA 0.05 0.28 0.93 -0.75 4.56 5.07 1u1pA1 TYR 62 HB2 0.05 0.10 0.08 -0.04 3.06 3.25 1u1pA1 TYR 62 HB3 0.07 -0.19 0.12 -0.04 2.98 2.93 1u1pA1 TYR 62 HD2 0.07 -0.04 -0.28 -0.04 7.15 6.86 1u1pA1 TYR 62 HE2 0.13 0.04 -0.24 -0.04 6.85 6.74 1u1pA1 ALA 63 H 0.20 0.34 0.29 -0.55 8.40 8.68 1u1pA1 ALA 63 HA 0.07 0.10 0.46 -0.75 4.34 4.21 1u1pA1 ALA 63 HB3 0.07 -0.01 0.12 -0.04 1.41 1.55 1u1pA1 THR 64 H 0.14 0.11 -0.10 -0.55 8.28 7.87 1u1pA1 THR 64 HA 0.06 0.27 0.82 -0.75 4.39 4.78 1u1pA1 THR 64 HB 0.03 -0.03 0.14 -0.04 4.32 4.43 1u1pA1 THR 64 HG23 0.04 0.04 -0.18 -0.04 1.22 1.08 1u1pA1 VAL 65 H 0.04 0.22 0.14 -0.55 8.24 8.10 1u1pA1 VAL 65 HA 0.05 0.20 0.49 -0.75 4.13 4.12 1u1pA1 VAL 65 HB 0.03 -0.03 0.10 -0.04 2.12 2.17 1u1pA1 VAL 65 HG13 0.03 0.04 -0.00 -0.04 0.97 1.00 1u1pA1 VAL 65 HG23 0.04 0.08 -0.07 -0.04 0.95 0.96 1u1pA1 GLU 66 H 0.02 0.06 -0.14 -0.55 8.60 7.99 1u1pA1 GLU 66 HA -0.00 0.13 0.40 -0.75 4.29 4.06 1u1pA1 GLU 66 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 1u1pA1 GLU 66 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 1u1pA1 GLU 66 HG2 0.00 0.03 -0.04 -0.04 2.34 2.29 1u1pA1 GLU 66 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1u1pA1 GLU 67 H -0.02 0.08 -0.33 -0.55 8.60 7.78 1u1pA1 GLU 67 HA -0.10 0.15 0.50 -0.75 4.29 4.10 1u1pA1 GLU 67 HB2 -0.08 0.02 0.13 -0.04 2.09 2.12 1u1pA1 GLU 67 HB3 -0.39 0.19 0.08 -0.04 1.99 1.84 1u1pA1 GLU 67 HG2 0.01 0.15 0.11 -0.04 2.34 2.57 1u1pA1 GLU 67 HG3 0.01 -0.12 0.05 -0.04 2.34 2.25 1u1pA1 VAL 68 H -0.08 0.22 -0.22 -0.55 8.24 7.62 1u1pA1 VAL 68 HA -0.16 0.03 0.36 -0.75 4.13 3.60 1u1pA1 VAL 68 HB 0.02 0.17 0.20 -0.04 2.12 2.47 1u1pA1 VAL 68 HG13 0.06 0.00 -0.19 -0.04 0.97 0.80 1u1pA1 VAL 68 HG23 0.19 0.04 0.01 -0.04 0.95 1.14 1u1pA1 ASP 69 H -0.04 0.52 -0.17 -0.55 8.40 8.16 1u1pA1 ASP 69 HA -0.03 0.01 0.35 -0.75 4.63 4.21 1u1pA1 ASP 69 HB2 -0.02 0.13 0.14 -0.04 2.71 2.92 1u1pA1 ASP 69 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.62 1u1pA1 ALA 70 H -0.06 0.35 -0.27 -0.55 8.40 7.87 1u1pA1 ALA 70 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1u1pA1 ALA 70 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 1u1pA1 ALA 71 H -0.16 0.54 -0.17 -0.55 8.40 8.07 1u1pA1 ALA 71 HA -0.79 0.02 0.37 -0.75 4.34 3.18 1u1pA1 ALA 71 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1u1pA1 MET 72 H -0.07 0.57 -0.11 -0.55 8.47 8.32 1u1pA1 MET 72 HA 0.01 -0.00 0.36 -0.75 4.52 4.13 1u1pA1 MET 72 HB2 -0.03 0.09 0.09 -0.04 2.15 2.26 1u1pA1 MET 72 HB3 -0.03 -0.08 0.01 -0.04 2.03 1.89 1u1pA1 MET 72 HG2 -0.00 0.13 -0.05 -0.04 2.63 2.66 1u1pA1 MET 72 HG3 0.00 -0.06 -0.07 -0.04 2.56 2.39 1u1pA1 MET 72 HE3 0.03 0.03 -0.01 -0.04 2.10 2.11 1u1pA1 ASN 73 H -0.08 0.49 -0.35 -0.55 8.53 8.05 1u1pA1 ASN 73 HA -0.04 -0.01 0.52 -0.75 4.76 4.48 1u1pA1 ASN 73 HB2 -0.03 0.10 0.14 -0.04 2.88 3.06 1u1pA1 ASN 73 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.77 1u1pA1 ASN 73 HD21 -0.01 -0.10 -0.07 -0.04 7.03 6.81 1u1pA1 ASN 73 HD22 -0.01 -0.04 -0.13 -0.04 7.74 7.52 1u1pA1 ALA 74 H -0.20 0.39 -0.58 -0.55 8.40 7.46 1u1pA1 ALA 74 HA -0.12 0.10 0.69 -0.75 4.34 4.26 1u1pA1 ALA 74 HB3 -0.56 -0.00 0.08 -0.04 1.41 0.88 1u1pA1 ARG 75 H -0.11 0.25 -0.35 -0.55 8.46 7.69 1u1pA1 ARG 75 HA -0.24 -0.11 0.20 -0.75 4.34 3.44 1u1pA1 ARG 75 HB2 -0.02 0.05 0.07 -0.04 1.90 1.96 1u1pA1 ARG 75 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 1u1pA1 ARG 75 HG2 0.18 -0.09 0.09 -0.04 1.67 1.82 1u1pA1 ARG 75 HG3 0.10 0.09 0.10 -0.04 1.67 1.93 1u1pA1 ARG 75 HD2 0.07 -0.09 0.08 -0.04 3.22 3.24 1u1pA1 ARG 75 HD3 0.09 0.02 0.09 -0.04 3.22 3.37 1u1pA1 PRO 76 HA -0.01 -0.01 0.42 -0.51 4.44 4.34 1u1pA1 PRO 76 HB2 -0.02 -0.00 -0.05 -0.04 2.28 2.17 1u1pA1 PRO 76 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1u1pA1 PRO 76 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1u1pA1 PRO 76 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1u1pA1 PRO 76 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 1u1pA1 PRO 76 HD3 -0.03 0.18 0.52 -0.04 3.65 4.27 1u1pA1 HIS 77 H 0.09 0.22 0.21 -0.55 8.41 8.38 1u1pA1 HIS 77 HA 0.03 0.24 0.89 -0.75 4.63 5.03 1u1pA1 HIS 77 HB2 0.04 0.01 0.08 -0.04 3.26 3.36 1u1pA1 HIS 77 HB3 -0.08 -0.07 -0.11 -0.04 3.20 2.90 1u1pA1 HIS 77 HD2 -0.02 -0.06 -0.13 -0.04 6.97 6.71 1u1pA1 HIS 77 HE1 -2.37 -0.02 -0.08 -0.04 7.75 5.24 1u1pA1 LYS 78 H 0.02 0.29 0.09 -0.55 8.42 8.26 1u1pA1 LYS 78 HA -0.05 0.25 0.79 -0.75 4.32 4.56 1u1pA1 LYS 78 HB2 -0.01 0.06 -0.19 -0.04 1.87 1.69 1u1pA1 LYS 78 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 1u1pA1 LYS 78 HG2 -0.04 -0.21 -0.42 -0.04 1.46 0.75 1u1pA1 LYS 78 HG3 -0.03 0.01 -0.56 -0.04 1.46 0.84 1u1pA1 LYS 78 HD2 -0.01 0.06 -0.20 -0.04 1.69 1.50 1u1pA1 LYS 78 HD3 -0.00 0.05 -0.14 -0.04 1.68 1.54 1u1pA1 LYS 78 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1u1pA1 LYS 78 HE3 -0.00 -0.13 -0.09 -0.04 2.99 2.72 1u1pA1 VAL 79 H -0.13 0.72 0.18 -0.55 8.24 8.46 1u1pA1 VAL 79 HA -0.30 0.17 0.96 -0.75 4.13 4.21 1u1pA1 VAL 79 HB -0.11 0.01 0.05 -0.04 2.12 2.03 1u1pA1 VAL 79 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.71 1u1pA1 VAL 79 HG23 -0.46 0.02 -0.20 -0.04 0.95 0.27 1u1pA1 ASP 80 H -0.06 0.22 0.10 -0.55 8.40 8.12 1u1pA1 ASP 80 HA -0.04 0.06 0.30 -0.75 4.63 4.21 1u1pA1 ASP 80 HB2 -0.09 0.11 -0.14 -0.04 2.71 2.56 1u1pA1 ASP 80 HB3 -0.07 0.02 0.15 -0.04 2.70 2.75 1u1pA1 GLY 81 H -0.05 0.10 -0.34 -0.55 8.43 7.60 1u1pA1 GLY 81 HA2 -0.03 0.02 0.17 -0.51 4.01 3.66 1u1pA1 GLY 81 HA3 -0.04 0.08 0.32 -0.51 4.01 3.86 1u1pA1 ARG 82 H -0.08 0.36 -0.59 -0.55 8.46 7.61 1u1pA1 ARG 82 HA -0.05 0.15 0.90 -0.75 4.34 4.58 1u1pA1 ARG 82 HB2 -0.12 -0.02 -0.06 -0.04 1.90 1.66 1u1pA1 ARG 82 HB3 -0.10 0.02 0.07 -0.04 1.80 1.75 1u1pA1 ARG 82 HG2 -0.09 -0.02 -0.09 -0.04 1.67 1.43 1u1pA1 ARG 82 HG3 -0.05 0.19 -0.35 -0.04 1.67 1.42 1u1pA1 ARG 82 HD2 -0.04 -0.04 0.10 -0.04 3.22 3.20 1u1pA1 ARG 82 HD3 -0.07 -0.06 0.04 -0.04 3.22 3.09 1u1pA1 VAL 83 H -0.02 0.14 0.13 -0.55 8.24 7.94 1u1pA1 VAL 83 HA -0.01 0.16 0.74 -0.75 4.13 4.27 1u1pA1 VAL 83 HB -0.00 -0.04 0.18 -0.04 2.12 2.22 1u1pA1 VAL 83 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 1u1pA1 VAL 83 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 1u1pA1 VAL 84 H 0.01 0.35 0.31 -0.55 8.24 8.36 1u1pA1 VAL 84 HA -0.00 0.27 0.85 -0.75 4.13 4.50 1u1pA1 VAL 84 HB -0.00 0.07 -0.09 -0.04 2.12 2.05 1u1pA1 VAL 84 HG13 -0.04 0.04 -0.25 -0.04 0.97 0.68 1u1pA1 VAL 84 HG23 0.09 -0.02 -0.21 -0.04 0.95 0.76 1u1pA1 GLU 85 H 0.01 0.66 0.17 -0.55 8.60 8.89 1u1pA1 GLU 85 HA 0.08 0.25 1.06 -0.75 4.29 4.92 1u1pA1 GLU 85 HB2 0.03 0.02 -0.10 -0.04 2.09 2.00 1u1pA1 GLU 85 HB3 0.04 -0.09 0.11 -0.04 1.99 2.02 1u1pA1 GLU 85 HG2 0.05 0.00 -0.25 -0.04 2.34 2.10 1u1pA1 GLU 85 HG3 0.06 0.06 -0.01 -0.04 2.34 2.40 1u1pA1 PRO 86 HA -0.03 0.20 0.68 -0.51 4.44 4.78 1u1pA1 PRO 86 HB2 0.05 0.02 -0.03 -0.04 2.28 2.28 1u1pA1 PRO 86 HB3 -0.09 0.01 -0.03 -0.04 2.02 1.87 1u1pA1 PRO 86 HG2 0.18 0.07 -0.02 -0.04 2.03 2.23 1u1pA1 PRO 86 HG3 0.12 -0.03 -0.09 -0.04 2.03 1.99 1u1pA1 PRO 86 HD2 0.14 0.09 0.23 -0.04 3.68 4.10 1u1pA1 PRO 86 HD3 0.13 0.31 -0.02 -0.04 3.65 4.03 1u1pA1 LYS 87 H 0.09 0.70 0.40 -0.55 8.42 9.06 1u1pA1 LYS 87 HA 0.16 0.09 0.76 -0.75 4.32 4.58 1u1pA1 LYS 87 HB2 0.16 -0.05 0.01 -0.04 1.87 1.95 1u1pA1 LYS 87 HB3 0.07 0.04 0.05 -0.04 1.79 1.91 1u1pA1 LYS 87 HG2 0.05 -0.01 -0.14 -0.04 1.46 1.32 1u1pA1 LYS 87 HG3 0.14 0.04 -0.67 -0.04 1.46 0.93 1u1pA1 LYS 87 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.58 1u1pA1 LYS 87 HD3 -0.09 0.05 -0.06 -0.04 1.68 1.54 1u1pA1 LYS 87 HE2 -0.11 -0.04 -0.07 -0.04 2.99 2.73 1u1pA1 LYS 87 HE3 0.05 0.00 -0.07 -0.04 2.99 2.93 1u1pA1 ARG 88 H 0.09 0.10 0.12 -0.55 8.46 8.22 1u1pA1 ARG 88 HA 0.08 0.10 0.50 -0.75 4.34 4.27 1u1pA1 ARG 88 HB2 0.06 -0.02 0.01 -0.04 1.90 1.91 1u1pA1 ARG 88 HB3 0.06 0.12 -0.01 -0.04 1.80 1.93 1u1pA1 ARG 88 HG2 0.05 -0.10 0.07 -0.04 1.67 1.65 1u1pA1 ARG 88 HG3 0.03 -0.01 -0.20 -0.04 1.67 1.45 1u1pA1 ARG 88 HD2 0.05 0.07 -0.02 -0.04 3.22 3.27 1u1pA1 ARG 88 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 1u1pA1 ALA 89 H 0.12 0.50 0.32 -0.55 8.40 8.80 1u1pA1 ALA 89 HA 0.18 -0.01 0.47 -0.75 4.34 4.23 1u1pA1 ALA 89 HB3 0.22 0.00 -0.12 -0.04 1.41 1.47 1u1pA1 VAL 90 H 0.05 0.14 0.14 -0.55 8.24 8.03 1u1pA1 VAL 90 HA 0.05 0.10 0.58 -0.75 4.13 4.11 1u1pA1 VAL 90 HB 0.16 -0.06 0.06 -0.04 2.12 2.24 1u1pA1 VAL 90 HG13 0.05 0.04 -0.28 -0.04 0.97 0.74 1u1pA1 VAL 90 HG23 0.08 0.08 -0.03 -0.04 0.95 1.04 1u1pA1 SER 91 H 0.03 0.18 0.13 -0.55 8.46 8.26 1u1pA1 SER 91 HA 0.01 0.08 0.27 -0.75 4.49 4.10 1u1pA1 SER 91 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 1u1pA1 SER 91 HB3 0.01 0.16 0.15 -0.04 3.93 4.20 1u1pA1 ARG 92 H 0.00 0.14 0.15 -0.55 8.46 8.19 1u1pA1 ARG 92 HA 0.04 0.15 0.37 -0.75 4.34 4.14 1u1pA1 ARG 92 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.91 1u1pA1 ARG 92 HB3 0.01 0.06 -0.00 -0.04 1.80 1.83 1u1pA1 ARG 92 HG2 0.02 0.06 0.03 -0.04 1.67 1.73 1u1pA1 ARG 92 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.66 1u1pA1 ARG 92 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1u1pA1 ARG 92 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.20 1u1pA1 GLU 93 H -0.00 0.02 -0.20 -0.55 8.60 7.87 1u1pA1 GLU 93 HA -0.01 0.11 0.38 -0.75 4.29 4.02 1u1pA1 GLU 93 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1u1pA1 GLU 93 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.95 1u1pA1 GLU 93 HG2 -0.01 0.05 -0.20 -0.04 2.34 2.14 1u1pA1 GLU 93 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1u1pA1 ASP 94 H -0.00 0.02 -0.22 -0.55 8.40 7.65 1u1pA1 ASP 94 HA -0.03 0.10 0.47 -0.75 4.63 4.42 1u1pA1 ASP 94 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1u1pA1 ASP 94 HB3 -0.02 0.06 0.02 -0.04 2.70 2.73 1u1pA1 SER 95 H 0.00 0.43 -0.42 -0.55 8.46 7.92 1u1pA1 SER 95 HA -0.24 0.04 0.38 -0.75 4.49 3.92 1u1pA1 SER 95 HB2 0.19 -0.08 0.05 -0.04 3.95 4.07 1u1pA1 SER 95 HB3 0.20 0.13 -0.09 -0.04 3.93 4.12 1u1pA1 GLN 96 H -0.05 0.25 -0.69 -0.55 8.47 7.44 1u1pA1 GLN 96 HA -0.05 0.05 0.50 -0.75 4.36 4.11 1u1pA1 GLN 96 HB2 -0.03 0.13 0.06 -0.04 2.15 2.26 1u1pA1 GLN 96 HB3 -0.03 -0.08 0.07 -0.04 2.02 1.94 1u1pA1 GLN 96 HG2 -0.02 0.22 0.09 -0.04 2.40 2.65 1u1pA1 GLN 96 HG3 -0.01 -0.09 0.05 -0.04 2.39 2.29 1u1pA1 GLN 96 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.80 1u1pA1 GLN 96 HE22 0.00 0.17 -0.07 -0.04 7.69 7.75 1u1pA1 ARG 97 H -0.09 0.34 -0.27 -0.55 8.46 7.89 1u1pA1 ARG 97 HA -0.06 0.11 0.54 -0.75 4.34 4.16 1u1pA1 ARG 97 HB2 -0.09 0.01 0.06 -0.04 1.90 1.84 1u1pA1 ARG 97 HB3 -0.06 0.02 0.06 -0.04 1.80 1.77 1u1pA1 ARG 97 HG2 -0.05 -0.08 0.04 -0.04 1.67 1.54 1u1pA1 ARG 97 HG3 -0.05 0.02 0.12 -0.04 1.67 1.72 1u1pA1 ARG 97 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.11 1u1pA1 ARG 97 HD3 -0.04 -0.00 0.02 -0.04 3.22 3.16 1u1pA1 PRO 98 HA -0.08 0.01 0.48 -0.51 4.44 4.34 1u1pA1 PRO 98 HB2 -0.06 -0.02 0.07 -0.04 2.28 2.24 1u1pA1 PRO 98 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 1u1pA1 PRO 98 HG2 -0.05 0.10 0.13 -0.04 2.03 2.18 1u1pA1 PRO 98 HG3 -0.05 0.09 0.11 -0.04 2.03 2.13 1u1pA1 PRO 98 HD2 -0.06 0.06 0.21 -0.04 3.68 3.84 1u1pA1 PRO 98 HD3 -0.06 0.20 0.28 -0.04 3.65 4.03 1u1pA1 GLY 99 H -0.09 0.15 0.16 -0.55 8.43 8.11 1u1pA1 GLY 99 HA2 -0.07 -0.04 0.33 -0.51 4.01 3.72 1u1pA1 GLY 99 HA3 -0.06 0.10 0.38 -0.51 4.01 3.93 1u1pA1 ALA 100 H -0.18 0.47 -0.52 -0.55 8.40 7.62 1u1pA1 ALA 100 HA -0.10 0.03 0.26 -0.75 4.34 3.78 1u1pA1 ALA 100 HB3 -0.29 0.01 0.02 -0.04 1.41 1.10 1u1pA1 HIS 101 H -0.20 -0.02 -0.49 -0.55 8.41 7.16 1u1pA1 HIS 101 HA -0.13 0.25 0.84 -0.75 4.63 4.83 1u1pA1 HIS 101 HB2 -0.15 -0.04 -0.02 -0.04 3.26 3.02 1u1pA1 HIS 101 HB3 -0.25 -0.02 0.12 -0.04 3.20 3.01 1u1pA1 HIS 101 HD2 -0.15 0.12 -0.24 -0.04 6.97 6.66 1u1pA1 HIS 101 HE1 -0.11 0.01 -0.02 -0.04 7.75 7.59 1u1pA1 LEU 102 H -0.03 0.63 -0.19 -0.55 8.37 8.23 1u1pA1 LEU 102 HA -0.03 0.04 0.55 -0.75 4.35 4.15 1u1pA1 LEU 102 HB2 -0.02 0.15 0.07 -0.04 1.64 1.79 1u1pA1 LEU 102 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1u1pA1 LEU 102 HG -0.04 -0.11 0.04 -0.04 1.64 1.49 1u1pA1 LEU 102 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1u1pA1 LEU 102 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1u1pA1 THR 103 H -0.05 0.12 0.12 -0.55 8.28 7.92 1u1pA1 THR 103 HA -0.11 0.16 0.66 -0.75 4.39 4.34 1u1pA1 THR 103 HB -0.08 -0.04 0.24 -0.04 4.32 4.39 1u1pA1 THR 103 HG23 -0.28 -0.01 -0.05 -0.04 1.22 0.84 1u1pA1 VAL 104 H 0.02 0.35 0.15 -0.55 8.24 8.21 1u1pA1 VAL 104 HA 0.03 0.18 0.99 -0.75 4.13 4.58 1u1pA1 VAL 104 HB 0.04 -0.14 0.15 -0.04 2.12 2.13 1u1pA1 VAL 104 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 1u1pA1 VAL 104 HG23 0.03 0.03 -0.02 -0.04 0.95 0.96 1u1pA1 LYS 105 H 0.06 0.12 0.17 -0.55 8.42 8.23 1u1pA1 LYS 105 HA 0.12 0.20 0.85 -0.75 4.32 4.73 1u1pA1 LYS 105 HB2 0.07 -0.02 0.04 -0.04 1.87 1.92 1u1pA1 LYS 105 HB3 0.12 0.20 0.12 -0.04 1.79 2.19 1u1pA1 LYS 105 HG2 0.11 -0.08 -0.33 -0.04 1.46 1.12 1u1pA1 LYS 105 HG3 0.08 -0.02 -0.19 -0.04 1.46 1.29 1u1pA1 LYS 105 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.64 1u1pA1 LYS 105 HD3 0.08 0.16 -0.10 -0.04 1.68 1.77 1u1pA1 LYS 105 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.94 1u1pA1 LYS 105 HE3 0.06 0.08 -0.06 -0.04 2.99 3.03 1u1pA1 LYS 106 H 0.08 0.07 0.10 -0.55 8.42 8.11 1u1pA1 LYS 106 HA 0.14 0.41 1.15 -0.75 4.32 5.26 1u1pA1 LYS 106 HB2 0.05 -0.03 -0.06 -0.04 1.87 1.79 1u1pA1 LYS 106 HB3 0.07 -0.05 0.07 -0.04 1.79 1.84 1u1pA1 LYS 106 HG2 0.27 0.04 -0.27 -0.04 1.46 1.46 1u1pA1 LYS 106 HG3 0.14 0.03 -0.16 -0.04 1.46 1.43 1u1pA1 LYS 106 HD2 -0.08 -0.03 -0.13 -0.04 1.69 1.42 1u1pA1 LYS 106 HD3 -0.17 -0.00 -0.13 -0.04 1.68 1.34 1u1pA1 LYS 106 HE2 -0.01 -0.01 -0.19 -0.04 2.99 2.74 1u1pA1 LYS 106 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.80 1u1pA1 ILE 107 H 0.12 0.53 0.35 -0.55 8.25 8.71 1u1pA1 ILE 107 HA 0.12 0.16 1.06 -0.75 4.18 4.77 1u1pA1 ILE 107 HB -0.01 0.12 -0.07 -0.04 1.89 1.89 1u1pA1 ILE 107 HG12 0.07 0.09 0.08 -0.04 1.49 1.69 1u1pA1 ILE 107 HG13 -0.14 -0.16 -0.08 -0.04 1.21 0.80 1u1pA1 ILE 107 HG23 -0.00 -0.00 -0.22 -0.04 0.93 0.66 1u1pA1 ILE 107 HD13 -0.57 0.01 -0.15 -0.04 0.88 0.13 1u1pA1 PHE 108 H 0.22 0.91 0.27 -0.55 8.34 9.19 1u1pA1 PHE 108 HA -0.28 0.11 0.79 -0.75 4.62 4.49 1u1pA1 PHE 108 HB2 0.08 -0.07 -0.00 -0.04 3.15 3.12 1u1pA1 PHE 108 HB3 -0.01 0.07 0.07 -0.04 3.06 3.14 1u1pA1 PHE 108 HD2 -0.22 -0.03 -0.14 -0.04 7.28 6.84 1u1pA1 PHE 108 HE2 -0.52 -0.02 -0.10 -0.04 7.38 6.69 1u1pA1 PHE 108 HZ -0.39 -0.00 -0.07 -0.04 7.32 6.82 1u1pA1 VAL 109 H -0.68 0.65 0.34 -0.55 8.24 8.00 1u1pA1 VAL 109 HA -0.12 0.32 0.99 -0.75 4.13 4.56 1u1pA1 VAL 109 HB -0.19 -0.14 0.09 -0.04 2.12 1.84 1u1pA1 VAL 109 HG13 0.08 0.01 -0.23 -0.04 0.97 0.78 1u1pA1 VAL 109 HG23 -0.13 0.01 -0.27 -0.04 0.95 0.52 1u1pA1 GLY 110 H -0.08 0.88 0.30 -0.55 8.43 8.99 1u1pA1 GLY 110 HA2 -0.22 0.14 1.11 -0.51 4.01 4.53 1u1pA1 GLY 110 HA3 0.04 0.01 0.33 -0.51 4.01 3.88 1u1pA1 GLY 111 H 0.03 0.40 0.36 -0.55 8.43 8.68 1u1pA1 GLY 111 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 1u1pA1 GLY 111 HA3 0.02 0.05 0.64 -0.51 4.01 4.22 1u1pA1 ILE 112 H -0.02 0.35 -0.00 -0.55 8.25 8.03 1u1pA1 ILE 112 HA -0.02 0.24 0.79 -0.75 4.18 4.44 1u1pA1 ILE 112 HB -0.04 -0.03 -0.09 -0.04 1.89 1.69 1u1pA1 ILE 112 HG12 -0.06 0.08 -0.44 -0.04 1.49 1.02 1u1pA1 ILE 112 HG13 -0.05 -0.00 -0.28 -0.04 1.21 0.84 1u1pA1 ILE 112 HG23 -0.02 0.01 -0.30 -0.04 0.93 0.57 1u1pA1 ILE 112 HD13 -0.08 0.00 -0.28 -0.04 0.88 0.48 1u1pA1 LYS 113 H -0.03 0.17 0.09 -0.55 8.42 8.10 1u1pA1 LYS 113 HA -0.03 0.11 0.37 -0.75 4.32 4.02 1u1pA1 LYS 113 HB2 -0.05 -0.03 0.03 -0.04 1.87 1.79 1u1pA1 LYS 113 HB3 -0.03 -0.09 0.09 -0.04 1.79 1.71 1u1pA1 LYS 113 HG2 -0.06 0.04 0.04 -0.04 1.46 1.44 1u1pA1 LYS 113 HG3 0.01 0.11 0.09 -0.04 1.46 1.63 1u1pA1 LYS 113 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1u1pA1 LYS 113 HD3 0.02 0.06 0.02 -0.04 1.68 1.75 1u1pA1 LYS 113 HE2 0.03 0.21 0.06 -0.04 2.99 3.25 1u1pA1 LYS 113 HE3 -0.02 -0.16 -0.02 -0.04 2.99 2.75 1u1pA1 GLU 114 H -0.02 0.17 0.16 -0.55 8.60 8.36 1u1pA1 GLU 114 HA -0.02 0.11 0.44 -0.75 4.29 4.06 1u1pA1 GLU 114 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 1u1pA1 GLU 114 HB3 -0.01 0.02 0.09 -0.04 1.99 2.06 1u1pA1 GLU 114 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1u1pA1 GLU 114 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 1u1pA1 ASP 115 H -0.01 0.04 -0.35 -0.55 8.40 7.52 1u1pA1 ASP 115 HA 0.02 0.23 0.73 -0.75 4.63 4.85 1u1pA1 ASP 115 HB2 0.04 0.02 0.12 -0.04 2.71 2.85 1u1pA1 ASP 115 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 1u1pA1 THR 116 H -0.02 0.38 -0.53 -0.55 8.28 7.55 1u1pA1 THR 116 HA -0.04 -0.01 0.47 -0.75 4.39 4.06 1u1pA1 THR 116 HB -0.03 0.06 -0.04 -0.04 4.32 4.27 1u1pA1 THR 116 HG23 -0.01 -0.03 -0.22 -0.04 1.22 0.92 1u1pA1 GLU 117 H 0.49 0.08 0.20 -0.55 8.60 8.82 1u1pA1 GLU 117 HA 0.00 0.28 0.84 -0.75 4.29 4.66 1u1pA1 GLU 117 HB2 -0.30 -0.01 0.09 -0.04 2.09 1.84 1u1pA1 GLU 117 HB3 -0.01 -0.12 0.10 -0.04 1.99 1.91 1u1pA1 GLU 117 HG2 0.06 -0.00 0.01 -0.04 2.34 2.36 1u1pA1 GLU 117 HG3 0.06 0.15 -0.34 -0.04 2.34 2.17 1u1pA1 GLU 118 H -0.01 0.25 0.13 -0.55 8.60 8.43 1u1pA1 GLU 118 HA 0.00 0.07 0.33 -0.75 4.29 3.94 1u1pA1 GLU 118 HB2 0.02 0.02 0.13 -0.04 2.09 2.21 1u1pA1 GLU 118 HB3 0.02 0.05 -0.00 -0.04 1.99 2.01 1u1pA1 GLU 118 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.25 1u1pA1 GLU 118 HG3 -0.00 0.01 0.08 -0.04 2.34 2.38 1u1pA1 HIS 119 H 0.01 0.13 -0.18 -0.55 8.41 7.81 1u1pA1 HIS 119 HA -0.01 0.09 0.38 -0.75 4.63 4.34 1u1pA1 HIS 119 HB2 -0.08 0.07 0.05 -0.04 3.26 3.27 1u1pA1 HIS 119 HB3 -0.07 0.03 0.08 -0.04 3.20 3.19 1u1pA1 HIS 119 HD2 -0.13 -0.02 0.01 -0.04 6.97 6.79 1u1pA1 HIS 119 HE1 -0.60 0.05 -0.02 -0.04 7.75 7.13 1u1pA1 HIS 120 H -0.63 0.25 -0.33 -0.55 8.41 7.15 1u1pA1 HIS 120 HA -0.04 0.07 0.45 -0.75 4.63 4.36 1u1pA1 HIS 120 HB2 -0.17 0.22 0.15 -0.04 3.26 3.43 1u1pA1 HIS 120 HB3 -0.08 -0.08 0.00 -0.04 3.20 3.00 1u1pA1 HIS 120 HD2 -0.00 -0.00 0.06 -0.04 6.97 6.98 1u1pA1 HIS 120 HE1 0.02 0.15 0.06 -0.04 7.75 7.93 1u1pA1 LEU 121 H 0.07 0.29 -0.14 -0.55 8.37 8.04 1u1pA1 LEU 121 HA 0.24 0.06 0.35 -0.75 4.35 4.25 1u1pA1 LEU 121 HB2 0.10 0.10 0.09 -0.04 1.64 1.90 1u1pA1 LEU 121 HB3 0.26 0.00 -0.07 -0.04 1.64 1.80 1u1pA1 LEU 121 HG 0.08 -0.00 -0.12 -0.04 1.64 1.55 1u1pA1 LEU 121 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 1u1pA1 LEU 121 HD23 0.20 0.01 -0.16 -0.04 0.89 0.90 1u1pA1 ARG 122 H 0.10 0.51 -0.12 -0.55 8.46 8.40 1u1pA1 ARG 122 HA 0.15 0.01 0.42 -0.75 4.34 4.17 1u1pA1 ARG 122 HB2 0.08 0.04 0.13 -0.04 1.90 2.11 1u1pA1 ARG 122 HB3 0.07 0.01 -0.01 -0.04 1.80 1.82 1u1pA1 ARG 122 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 1u1pA1 ARG 122 HG3 0.06 0.09 -0.02 -0.04 1.67 1.75 1u1pA1 ARG 122 HD2 0.05 -0.06 -0.10 -0.04 3.22 3.07 1u1pA1 ARG 122 HD3 0.04 0.03 -0.03 -0.04 3.22 3.21 1u1pA1 ASP 123 H 0.11 0.55 -0.13 -0.55 8.40 8.37 1u1pA1 ASP 123 HA 0.06 0.02 0.37 -0.75 4.63 4.32 1u1pA1 ASP 123 HB2 0.12 0.08 0.18 -0.04 2.71 3.05 1u1pA1 ASP 123 HB3 0.09 -0.02 0.04 -0.04 2.70 2.78 1u1pA1 TYR 124 H 0.15 0.19 -0.52 -0.55 8.29 7.56 1u1pA1 TYR 124 HA -0.04 0.19 0.93 -0.75 4.56 4.88 1u1pA1 TYR 124 HB2 -0.12 0.07 0.10 -0.04 3.06 3.07 1u1pA1 TYR 124 HB3 -0.36 -0.02 0.09 -0.04 2.98 2.64 1u1pA1 TYR 124 HD2 -1.06 -0.00 -0.08 -0.04 7.15 5.97 1u1pA1 TYR 124 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.70 1u1pA1 PHE 125 H 0.18 0.56 0.13 -0.55 8.34 8.66 1u1pA1 PHE 125 HA 0.21 0.16 0.60 -0.75 4.62 4.83 1u1pA1 PHE 125 HB2 0.16 0.09 0.05 -0.04 3.15 3.42 1u1pA1 PHE 125 HB3 0.40 -0.04 -0.07 -0.04 3.06 3.31 1u1pA1 PHE 125 HD2 0.18 0.02 -0.04 -0.04 7.28 7.40 1u1pA1 PHE 125 HE2 0.01 -0.00 -0.14 -0.04 7.38 7.20 1u1pA1 PHE 125 HZ 0.00 0.03 -0.19 -0.04 7.32 7.12 1u1pA1 GLU 126 H 0.16 0.60 0.05 -0.55 8.60 8.86 1u1pA1 GLU 126 HA 0.20 0.12 0.42 -0.75 4.29 4.27 1u1pA1 GLU 126 HB2 0.06 0.11 0.05 -0.04 2.09 2.26 1u1pA1 GLU 126 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.97 1u1pA1 GLU 126 HG2 0.08 -0.06 0.08 -0.04 2.34 2.41 1u1pA1 GLU 126 HG3 0.09 0.02 0.14 -0.04 2.34 2.56 1u1pA1 GLN 127 H -0.05 0.21 -0.46 -0.55 8.47 7.63 1u1pA1 GLN 127 HA -0.09 0.01 0.29 -0.75 4.36 3.82 1u1pA1 GLN 127 HB2 -0.31 -0.04 0.05 -0.04 2.15 1.81 1u1pA1 GLN 127 HB3 -0.19 -0.02 0.05 -0.04 2.02 1.82 1u1pA1 GLN 127 HG2 -0.37 0.28 -0.00 -0.04 2.40 2.27 1u1pA1 GLN 127 HG3 -1.10 -0.01 -0.19 -0.04 2.39 1.05 1u1pA1 GLN 127 HE21 -0.24 -0.13 0.07 -0.04 6.97 6.63 1u1pA1 GLN 127 HE22 -0.49 0.32 0.21 -0.04 7.69 7.68 1u1pA1 TYR 128 H 0.17 0.47 -0.48 -0.55 8.29 7.90 1u1pA1 TYR 128 HA -0.03 0.12 0.72 -0.75 4.56 4.63 1u1pA1 TYR 128 HB2 0.02 0.11 0.04 -0.04 3.06 3.18 1u1pA1 TYR 128 HB3 -0.16 -0.03 0.07 -0.04 2.98 2.82 1u1pA1 TYR 128 HD2 -0.01 0.01 0.00 -0.04 7.15 7.12 1u1pA1 TYR 128 HE2 -0.37 0.03 -0.08 -0.04 6.85 6.39 1u1pA1 GLY 129 H 0.22 0.49 -0.03 -0.55 8.43 8.57 1u1pA1 GLY 129 HA2 0.10 0.03 0.27 -0.51 4.01 3.89 1u1pA1 GLY 129 HA3 0.15 0.00 0.54 -0.51 4.01 4.19 1u1pA1 LYS 130 H 0.13 0.09 0.14 -0.55 8.42 8.23 1u1pA1 LYS 130 HA 0.08 0.09 0.52 -0.75 4.32 4.25 1u1pA1 LYS 130 HB2 0.05 0.05 0.11 -0.04 1.87 2.04 1u1pA1 LYS 130 HB3 0.08 -0.10 0.17 -0.04 1.79 1.89 1u1pA1 LYS 130 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.39 1u1pA1 LYS 130 HG3 0.03 -0.02 -0.47 -0.04 1.46 0.96 1u1pA1 LYS 130 HD2 0.03 -0.07 0.10 -0.04 1.69 1.71 1u1pA1 LYS 130 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 1u1pA1 LYS 130 HE2 -0.00 0.41 0.01 -0.04 2.99 3.37 1u1pA1 LYS 130 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1u1pA1 ILE 131 H 0.02 0.15 0.22 -0.55 8.25 8.09 1u1pA1 ILE 131 HA -0.34 0.17 0.77 -0.75 4.18 4.03 1u1pA1 ILE 131 HB -0.07 -0.04 0.09 -0.04 1.89 1.83 1u1pA1 ILE 131 HG12 -0.54 0.04 -0.19 -0.04 1.49 0.76 1u1pA1 ILE 131 HG13 0.02 0.14 -0.04 -0.04 1.21 1.29 1u1pA1 ILE 131 HG23 -0.23 -0.02 -0.20 -0.04 0.93 0.44 1u1pA1 ILE 131 HD13 0.05 -0.04 -0.14 -0.04 0.88 0.71 1u1pA1 GLU 132 H -0.16 0.82 0.37 -0.55 8.60 9.08 1u1pA1 GLU 132 HA -0.03 0.17 0.82 -0.75 4.29 4.49 1u1pA1 GLU 132 HB2 -0.04 0.00 -0.11 -0.04 2.09 1.91 1u1pA1 GLU 132 HB3 -0.02 -0.02 -0.07 -0.04 1.99 1.84 1u1pA1 GLU 132 HG2 0.01 -0.04 -0.35 -0.04 2.34 1.92 1u1pA1 GLU 132 HG3 0.01 0.03 -0.21 -0.04 2.34 2.13 1u1pA1 VAL 133 H -0.12 0.29 0.27 -0.55 8.24 8.13 1u1pA1 VAL 133 HA -0.05 0.20 0.83 -0.75 4.13 4.37 1u1pA1 VAL 133 HB -0.04 -0.08 -0.01 -0.04 2.12 1.94 1u1pA1 VAL 133 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.76 1u1pA1 VAL 133 HG23 -0.03 0.01 -0.27 -0.04 0.95 0.62 1u1pA1 ILE 134 H -0.03 0.29 0.16 -0.55 8.25 8.12 1u1pA1 ILE 134 HA -0.05 0.30 1.05 -0.75 4.18 4.72 1u1pA1 ILE 134 HB -0.02 -0.02 0.08 -0.04 1.89 1.88 1u1pA1 ILE 134 HG12 -0.09 0.07 -0.02 -0.04 1.49 1.41 1u1pA1 ILE 134 HG13 -0.08 -0.05 -0.45 -0.04 1.21 0.59 1u1pA1 ILE 134 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1u1pA1 ILE 134 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 1u1pA1 GLU 135 H 0.01 0.66 0.25 -0.55 8.60 8.98 1u1pA1 GLU 135 HA -0.00 0.13 0.86 -0.75 4.29 4.52 1u1pA1 GLU 135 HB2 0.12 -0.04 0.11 -0.04 2.09 2.23 1u1pA1 GLU 135 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 1u1pA1 GLU 135 HG2 0.00 0.07 -0.05 -0.04 2.34 2.31 1u1pA1 GLU 135 HG3 0.00 -0.11 -0.91 -0.04 2.34 1.29 1u1pA1 ILE 136 H -0.03 0.20 0.10 -0.55 8.25 7.96 1u1pA1 ILE 136 HA -0.14 0.09 0.82 -0.75 4.18 4.20 1u1pA1 ILE 136 HB -0.05 -0.02 0.15 -0.04 1.89 1.93 1u1pA1 ILE 136 HG12 -0.06 0.04 -0.14 -0.04 1.49 1.29 1u1pA1 ILE 136 HG13 -0.03 -0.11 -0.13 -0.04 1.21 0.90 1u1pA1 ILE 136 HG23 -0.09 0.06 -0.10 -0.04 0.93 0.76 1u1pA1 ILE 136 HD13 -0.02 0.03 -0.24 -0.04 0.88 0.61 1u1pA1 MET 137 H -0.39 0.43 0.35 -0.55 8.47 8.32 1u1pA1 MET 137 HA -0.15 0.07 0.50 -0.75 4.52 4.18 1u1pA1 MET 137 HB2 -1.37 -0.03 0.06 -0.04 2.15 0.77 1u1pA1 MET 137 HB3 -0.39 0.04 0.01 -0.04 2.03 1.65 1u1pA1 MET 137 HG2 -0.39 0.02 -0.02 -0.04 2.63 2.20 1u1pA1 MET 137 HG3 -0.13 0.00 -0.09 -0.04 2.56 2.31 1u1pA1 MET 137 HE3 0.15 0.01 -0.03 -0.04 2.10 2.18 1u1pA1 THR 138 H -0.08 0.21 0.22 -0.55 8.28 8.08 1u1pA1 THR 138 HA -0.07 0.16 0.91 -0.75 4.39 4.64 1u1pA1 THR 138 HB -0.02 0.01 -0.23 -0.04 4.32 4.04 1u1pA1 THR 138 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.92 1u1pA1 ASP 139 H -0.00 0.73 0.14 -0.55 8.40 8.72 1u1pA1 ASP 139 HA 0.03 0.10 0.52 -0.75 4.63 4.54 1u1pA1 ASP 139 HB2 0.03 0.14 0.04 -0.04 2.71 2.88 1u1pA1 ASP 139 HB3 0.01 -0.28 0.12 -0.04 2.70 2.52 1u1pA1 ARG 140 H 0.03 0.20 0.17 -0.55 8.46 8.31 1u1pA1 ARG 140 HA 0.01 0.09 0.55 -0.75 4.34 4.25 1u1pA1 ARG 140 HB2 0.02 0.01 0.23 -0.04 1.90 2.12 1u1pA1 ARG 140 HB3 0.02 0.04 0.09 -0.04 1.80 1.90 1u1pA1 ARG 140 HG2 0.03 0.06 0.05 -0.04 1.67 1.76 1u1pA1 ARG 140 HG3 0.04 -0.03 0.16 -0.04 1.67 1.81 1u1pA1 ARG 140 HD2 0.04 0.01 0.04 -0.04 3.22 3.27 1u1pA1 ARG 140 HD3 0.03 0.00 0.06 -0.04 3.22 3.27 1u1pA1 GLY 141 H 0.01 0.24 0.13 -0.55 8.43 8.25 1u1pA1 GLY 141 HA2 0.01 0.05 0.36 -0.51 4.01 3.91 1u1pA1 GLY 141 HA3 0.01 0.24 0.90 -0.51 4.01 4.65 1u1pA1 SER 142 H 0.01 0.09 -0.25 -0.55 8.46 7.76 1u1pA1 SER 142 HA 0.01 0.25 0.76 -0.75 4.49 4.75 1u1pA1 SER 142 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 1u1pA1 SER 142 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 1u1pA1 GLY 143 H 0.01 0.27 0.01 -0.55 8.43 8.17 1u1pA1 GLY 143 HA2 -0.00 0.07 0.30 -0.51 4.01 3.87 1u1pA1 GLY 143 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 1u1pA1 LYS 144 H 0.00 -0.08 -0.33 -0.55 8.42 7.46 1u1pA1 LYS 144 HA -0.00 0.13 0.54 -0.75 4.32 4.24 1u1pA1 LYS 144 HB2 0.01 -0.13 0.06 -0.04 1.87 1.77 1u1pA1 LYS 144 HB3 0.01 0.17 -0.02 -0.04 1.79 1.91 1u1pA1 LYS 144 HG2 0.01 0.05 -0.07 -0.04 1.46 1.40 1u1pA1 LYS 144 HG3 0.01 0.00 0.00 -0.04 1.46 1.43 1u1pA1 LYS 144 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 1u1pA1 LYS 144 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1u1pA1 LYS 144 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1u1pA1 LYS 144 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1u1pA1 LYS 145 H -0.01 0.12 0.23 -0.55 8.42 8.21 1u1pA1 LYS 145 HA -0.05 0.16 0.62 -0.75 4.32 4.29 1u1pA1 LYS 145 HB2 -0.02 -0.06 0.21 -0.04 1.87 1.97 1u1pA1 LYS 145 HB3 -0.04 -0.06 0.12 -0.04 1.79 1.76 1u1pA1 LYS 145 HG2 -0.02 -0.03 0.17 -0.04 1.46 1.54 1u1pA1 LYS 145 HG3 -0.02 0.31 0.22 -0.04 1.46 1.93 1u1pA1 LYS 145 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.62 1u1pA1 LYS 145 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 1u1pA1 LYS 145 HE2 -0.02 0.11 0.05 -0.04 2.99 3.09 1u1pA1 LYS 145 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 1u1pA1 ARG 146 H -0.12 0.56 0.31 -0.55 8.46 8.66 1u1pA1 ARG 146 HA 0.06 0.22 0.84 -0.75 4.34 4.71 1u1pA1 ARG 146 HB2 -0.23 0.01 -0.08 -0.04 1.90 1.57 1u1pA1 ARG 146 HB3 0.36 0.00 0.04 -0.04 1.80 2.15 1u1pA1 ARG 146 HG2 0.08 0.02 -0.20 -0.04 1.67 1.53 1u1pA1 ARG 146 HG3 -0.01 -0.03 -0.34 -0.04 1.67 1.24 1u1pA1 ARG 146 HD2 0.09 -0.07 -0.29 -0.04 3.22 2.92 1u1pA1 ARG 146 HD3 0.10 0.00 -0.26 -0.04 3.22 3.02 1u1pA1 GLY 147 H -0.05 0.09 -0.01 -0.55 8.43 7.93 1u1pA1 GLY 147 HA2 0.00 0.25 0.32 -0.51 4.01 4.08 1u1pA1 GLY 147 HA3 0.08 0.13 0.65 -0.51 4.01 4.36 1u1pA1 PHE 148 H -0.23 0.15 0.06 -0.55 8.34 7.77 1u1pA1 PHE 148 HA -0.30 0.26 0.77 -0.75 4.62 4.60 1u1pA1 PHE 148 HB2 -0.96 0.09 0.15 -0.04 3.15 2.39 1u1pA1 PHE 148 HB3 -0.23 0.00 -0.07 -0.04 3.06 2.72 1u1pA1 PHE 148 HD2 -0.33 0.09 -0.26 -0.04 7.28 6.73 1u1pA1 PHE 148 HE2 0.19 0.01 -0.10 -0.04 7.38 7.44 1u1pA1 PHE 148 HZ 0.15 -0.00 -0.08 -0.04 7.32 7.35 1u1pA1 ALA 149 H -0.43 0.59 0.43 -0.55 8.40 8.44 1u1pA1 ALA 149 HA -0.32 0.07 0.87 -0.75 4.34 4.20 1u1pA1 ALA 149 HB3 -0.14 0.00 -0.09 -0.04 1.41 1.15 1u1pA1 PHE 150 H 0.03 0.64 0.38 -0.55 8.34 8.84 1u1pA1 PHE 150 HA -0.03 0.40 1.13 -0.75 4.62 5.37 1u1pA1 PHE 150 HB2 -0.01 -0.05 0.13 -0.04 3.15 3.18 1u1pA1 PHE 150 HB3 0.01 0.00 -0.03 -0.04 3.06 3.00 1u1pA1 PHE 150 HD2 0.09 0.05 -0.10 -0.04 7.28 7.27 1u1pA1 PHE 150 HE2 0.35 -0.01 -0.09 -0.04 7.38 7.58 1u1pA1 PHE 150 HZ 0.34 0.02 -0.07 -0.04 7.32 7.56 1u1pA1 VAL 151 H 0.01 0.51 0.29 -0.55 8.24 8.50 1u1pA1 VAL 151 HA -0.13 0.27 1.12 -0.75 4.13 4.63 1u1pA1 VAL 151 HB -0.37 -0.00 0.05 -0.04 2.12 1.75 1u1pA1 VAL 151 HG13 -0.60 0.01 -0.13 -0.04 0.97 0.22 1u1pA1 VAL 151 HG23 -0.22 -0.01 -0.23 -0.04 0.95 0.44 1u1pA1 THR 152 H -0.19 0.74 0.37 -0.55 8.28 8.65 1u1pA1 THR 152 HA 0.00 0.29 1.13 -0.75 4.39 5.06 1u1pA1 THR 152 HB -0.07 -0.17 0.16 -0.04 4.32 4.20 1u1pA1 THR 152 HG23 0.01 0.03 -0.13 -0.04 1.22 1.10 1u1pA1 PHE 153 H 0.24 0.81 0.37 -0.55 8.34 9.20 1u1pA1 PHE 153 HA 0.01 0.25 1.09 -0.75 4.62 5.20 1u1pA1 PHE 153 HB2 0.00 0.04 0.07 -0.04 3.15 3.23 1u1pA1 PHE 153 HB3 0.01 -0.11 0.13 -0.04 3.06 3.05 1u1pA1 PHE 153 HD2 -0.00 0.10 -0.28 -0.04 7.28 7.06 1u1pA1 PHE 153 HE2 -0.05 0.09 -0.21 -0.04 7.38 7.17 1u1pA1 PHE 153 HZ -0.15 -0.02 -0.16 -0.04 7.32 6.95 1u1pA1 ASP 154 H 0.18 0.39 0.23 -0.55 8.40 8.66 1u1pA1 ASP 154 HA 0.07 0.14 0.66 -0.75 4.63 4.75 1u1pA1 ASP 154 HB2 0.05 0.01 0.00 -0.04 2.71 2.74 1u1pA1 ASP 154 HB3 0.07 -0.02 0.10 -0.04 2.70 2.81 1u1pA1 ASP 155 H 0.13 0.14 -0.09 -0.55 8.40 8.03 1u1pA1 ASP 155 HA 0.02 0.20 0.85 -0.75 4.63 4.95 1u1pA1 ASP 155 HB2 0.00 0.13 -0.11 -0.04 2.71 2.69 1u1pA1 ASP 155 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.73 1u1pA1 HIS 156 H 0.07 0.26 0.11 -0.55 8.41 8.30 1u1pA1 HIS 156 HA 0.01 0.20 0.44 -0.75 4.63 4.52 1u1pA1 HIS 156 HB2 0.01 0.07 0.06 -0.04 3.26 3.35 1u1pA1 HIS 156 HB3 0.02 0.01 0.01 -0.04 3.20 3.19 1u1pA1 HIS 156 HD2 0.02 0.01 0.05 -0.04 6.97 7.00 1u1pA1 HIS 156 HE1 0.02 0.08 0.04 -0.04 7.75 7.84 1u1pA1 ASP 157 H -0.56 0.10 -0.25 -0.55 8.40 7.14 1u1pA1 ASP 157 HA -0.14 0.07 0.48 -0.75 4.63 4.29 1u1pA1 ASP 157 HB2 -0.42 0.05 0.09 -0.04 2.71 2.39 1u1pA1 ASP 157 HB3 -0.19 0.04 -0.01 -0.04 2.70 2.50 1u1pA1 SER 158 H -0.15 0.29 -0.35 -0.55 8.46 7.70 1u1pA1 SER 158 HA -0.14 0.22 0.45 -0.75 4.49 4.27 1u1pA1 SER 158 HB2 -0.35 0.06 0.09 -0.04 3.95 3.71 1u1pA1 SER 158 HB3 -0.75 -0.00 -0.21 -0.04 3.93 2.92 1u1pA1 VAL 159 H -0.22 0.22 -0.18 -0.55 8.24 7.52 1u1pA1 VAL 159 HA -0.34 0.03 0.33 -0.75 4.13 3.39 1u1pA1 VAL 159 HB -0.01 0.26 0.20 -0.04 2.12 2.52 1u1pA1 VAL 159 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.67 1u1pA1 VAL 159 HG23 0.03 -0.07 -0.27 -0.04 0.95 0.60 1u1pA1 ASP 160 H -0.04 0.42 -0.09 -0.55 8.40 8.14 1u1pA1 ASP 160 HA 0.00 0.05 0.39 -0.75 4.63 4.32 1u1pA1 ASP 160 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 1u1pA1 ASP 160 HB3 0.05 -0.02 0.05 -0.04 2.70 2.73 1u1pA1 LYS 161 H -0.06 0.60 -0.18 -0.55 8.42 8.23 1u1pA1 LYS 161 HA 0.04 -0.01 0.37 -0.75 4.32 3.96 1u1pA1 LYS 161 HB2 0.04 0.14 0.14 -0.04 1.87 2.14 1u1pA1 LYS 161 HB3 0.19 -0.05 0.02 -0.04 1.79 1.91 1u1pA1 LYS 161 HG2 0.05 -0.08 0.05 -0.04 1.46 1.44 1u1pA1 LYS 161 HG3 -0.00 0.19 0.12 -0.04 1.46 1.72 1u1pA1 LYS 161 HD2 0.09 -0.03 0.02 -0.04 1.69 1.74 1u1pA1 LYS 161 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 1u1pA1 LYS 161 HE2 -0.02 -0.11 -0.20 -0.04 2.99 2.63 1u1pA1 LYS 161 HE3 0.10 0.04 0.11 -0.04 2.99 3.21 1u1pA1 ILE 162 H -0.20 0.26 -0.56 -0.55 8.25 7.20 1u1pA1 ILE 162 HA -0.27 0.07 0.57 -0.75 4.18 3.79 1u1pA1 ILE 162 HB -0.27 0.11 0.15 -0.04 1.89 1.83 1u1pA1 ILE 162 HG12 -1.44 -0.04 -0.04 -0.04 1.49 -0.07 1u1pA1 ILE 162 HG13 -0.86 0.14 0.00 -0.04 1.21 0.46 1u1pA1 ILE 162 HG23 -0.25 -0.02 -0.25 -0.04 0.93 0.37 1u1pA1 ILE 162 HD13 -0.24 -0.04 -0.12 -0.04 0.88 0.44 1u1pA1 VAL 163 H -0.06 0.56 0.08 -0.55 8.24 8.27 1u1pA1 VAL 163 HA 0.08 0.12 0.34 -0.75 4.13 3.91 1u1pA1 VAL 163 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 1u1pA1 VAL 163 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 1u1pA1 VAL 163 HG23 0.00 0.04 0.00 -0.04 0.95 0.95 1u1pA1 ILE 164 H 0.03 0.36 -0.45 -0.55 8.25 7.65 1u1pA1 ILE 164 HA 0.03 0.02 0.55 -0.75 4.18 4.02 1u1pA1 ILE 164 HB 0.03 -0.11 0.09 -0.04 1.89 1.86 1u1pA1 ILE 164 HG12 0.04 0.24 0.01 -0.04 1.49 1.74 1u1pA1 ILE 164 HG13 0.05 0.01 -0.21 -0.04 1.21 1.02 1u1pA1 ILE 164 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.85 1u1pA1 ILE 164 HD13 0.05 -0.05 -0.01 -0.04 0.88 0.82 1u1pA1 GLN 165 H 0.10 0.53 -0.37 -0.55 8.47 8.19 1u1pA1 GLN 165 HA -0.01 -0.00 0.73 -0.75 4.36 4.31 1u1pA1 GLN 165 HB2 0.12 0.22 0.10 -0.04 2.15 2.54 1u1pA1 GLN 165 HB3 -0.07 -0.16 0.12 -0.04 2.02 1.87 1u1pA1 GLN 165 HG2 0.11 0.15 0.04 -0.04 2.40 2.66 1u1pA1 GLN 165 HG3 0.20 -0.02 0.09 -0.04 2.39 2.62 1u1pA1 GLN 165 HE21 0.07 -0.09 0.03 -0.04 6.97 6.94 1u1pA1 GLN 165 HE22 0.12 0.08 0.03 -0.04 7.69 7.88 1u1pA1 LYS 166 H -0.19 0.01 0.19 -0.55 8.42 7.88 1u1pA1 LYS 166 HA -0.19 0.24 0.73 -0.75 4.32 4.35 1u1pA1 LYS 166 HB2 -0.30 -0.00 0.10 -0.04 1.87 1.63 1u1pA1 LYS 166 HB3 -0.76 -0.06 0.12 -0.04 1.79 1.05 1u1pA1 LYS 166 HG2 -0.88 -0.01 -0.08 -0.04 1.46 0.45 1u1pA1 LYS 166 HG3 -0.29 0.03 0.06 -0.04 1.46 1.21 1u1pA1 LYS 166 HD2 -0.24 -0.01 0.02 -0.04 1.69 1.41 1u1pA1 LYS 166 HD3 -0.65 -0.02 -0.00 -0.04 1.68 0.96 1u1pA1 LYS 166 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1u1pA1 LYS 166 HE3 -0.10 -0.00 -0.02 -0.04 2.99 2.83 1u1pA1 TYR 167 H -0.28 0.04 0.12 -0.55 8.29 7.62 1u1pA1 TYR 167 HA -0.14 0.26 1.02 -0.75 4.56 4.95 1u1pA1 TYR 167 HB2 -0.09 -0.02 0.04 -0.04 3.06 2.95 1u1pA1 TYR 167 HB3 -0.09 -0.03 -0.01 -0.04 2.98 2.81 1u1pA1 TYR 167 HD2 -0.03 0.05 -0.02 -0.04 7.15 7.10 1u1pA1 TYR 167 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1u1pA1 HIS 168 H 0.04 0.23 0.18 -0.55 8.41 8.32 1u1pA1 HIS 168 HA -0.24 0.11 0.70 -0.75 4.63 4.45 1u1pA1 HIS 168 HB2 -0.09 0.09 0.05 -0.04 3.26 3.27 1u1pA1 HIS 168 HB3 -0.48 -0.03 -0.11 -0.04 3.20 2.54 1u1pA1 HIS 168 HD2 0.07 0.01 -0.15 -0.04 6.97 6.85 1u1pA1 HIS 168 HE1 0.05 0.10 0.02 -0.04 7.75 7.87 1u1pA1 THR 169 H -0.60 0.20 0.03 -0.55 8.28 7.36 1u1pA1 THR 169 HA -0.18 0.32 0.67 -0.75 4.39 4.44 1u1pA1 THR 169 HB -0.11 0.01 0.03 -0.04 4.32 4.21 1u1pA1 THR 169 HG23 -0.11 -0.03 -0.45 -0.04 1.22 0.58 1u1pA1 VAL 170 H -0.15 0.82 0.15 -0.55 8.24 8.51 1u1pA1 VAL 170 HA -0.09 0.15 0.80 -0.75 4.13 4.23 1u1pA1 VAL 170 HB -0.07 0.09 -0.05 -0.04 2.12 2.05 1u1pA1 VAL 170 HG13 0.02 -0.02 -0.33 -0.04 0.97 0.60 1u1pA1 VAL 170 HG23 -0.18 0.01 -0.33 -0.04 0.95 0.41 1u1pA1 ASN 171 H -0.05 0.20 0.07 -0.55 8.53 8.20 1u1pA1 ASN 171 HA -0.35 0.03 0.32 -0.75 4.76 4.00 1u1pA1 ASN 171 HB2 -0.52 -0.10 -0.09 -0.04 2.88 2.13 1u1pA1 ASN 171 HB3 -0.20 0.19 0.02 -0.04 2.79 2.76 1u1pA1 ASN 171 HD21 -0.16 0.00 -0.22 -0.04 7.03 6.61 1u1pA1 ASN 171 HD22 -0.18 -0.04 -0.09 -0.04 7.74 7.38 1u1pA1 GLY 172 H -0.11 0.07 -0.27 -0.55 8.43 7.57 1u1pA1 GLY 172 HA2 -0.20 0.00 0.24 -0.51 4.01 3.54 1u1pA1 GLY 172 HA3 -0.31 0.11 0.38 -0.51 4.01 3.68 1u1pA1 HIS 173 H -0.09 0.42 -0.49 -0.55 8.41 7.71 1u1pA1 HIS 173 HA -0.07 0.15 0.93 -0.75 4.63 4.89 1u1pA1 HIS 173 HB2 -0.06 0.06 0.02 -0.04 3.26 3.23 1u1pA1 HIS 173 HB3 -0.05 0.01 0.12 -0.04 3.20 3.23 1u1pA1 HIS 173 HD2 -0.06 0.08 -0.02 -0.04 6.97 6.92 1u1pA1 HIS 173 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 1u1pA1 ASN 174 H 0.04 0.07 0.15 -0.55 8.53 8.25 1u1pA1 ASN 174 HA -0.04 0.23 0.53 -0.75 4.76 4.73 1u1pA1 ASN 174 HB2 -0.06 -0.06 0.10 -0.04 2.88 2.82 1u1pA1 ASN 174 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1u1pA1 ASN 174 HD21 0.21 0.09 -0.05 -0.04 7.03 7.24 1u1pA1 ASN 174 HD22 0.09 -0.05 -0.15 -0.04 7.74 7.59 1u1pA1 CYS 175 H 0.04 0.49 0.43 -0.55 8.50 8.91 1u1pA1 CYS 175 HA 0.04 0.19 0.76 -0.75 4.58 4.81 1u1pA1 CYS 175 HB2 0.02 0.11 -0.09 -0.04 2.97 2.97 1u1pA1 CYS 175 HB3 -0.00 0.04 -0.21 -0.04 2.97 2.77 1u1pA1 GLU 176 H 0.07 0.49 0.27 -0.55 8.60 8.88 1u1pA1 GLU 176 HA 0.14 0.18 0.81 -0.75 4.29 4.67 1u1pA1 GLU 176 HB2 0.09 -0.01 0.07 -0.04 2.09 2.21 1u1pA1 GLU 176 HB3 0.12 -0.10 0.10 -0.04 1.99 2.08 1u1pA1 GLU 176 HG2 0.11 0.03 -0.18 -0.04 2.34 2.27 1u1pA1 GLU 176 HG3 0.09 0.07 0.06 -0.04 2.34 2.52 1u1pA1 VAL 177 H 0.17 0.31 0.18 -0.55 8.24 8.34 1u1pA1 VAL 177 HA 0.08 0.32 1.16 -0.75 4.13 4.94 1u1pA1 VAL 177 HB -0.13 0.08 -0.01 -0.04 2.12 2.01 1u1pA1 VAL 177 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.65 1u1pA1 VAL 177 HG23 0.07 -0.01 -0.31 -0.04 0.95 0.67 1u1pA1 ARG 178 H 0.16 0.56 0.32 -0.55 8.46 8.95 1u1pA1 ARG 178 HA 0.05 0.21 0.87 -0.75 4.34 4.72 1u1pA1 ARG 178 HB2 0.10 -0.07 -0.02 -0.04 1.90 1.87 1u1pA1 ARG 178 HB3 0.02 0.08 0.06 -0.04 1.80 1.92 1u1pA1 ARG 178 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1u1pA1 ARG 178 HG3 0.06 0.22 -0.33 -0.04 1.67 1.58 1u1pA1 ARG 178 HD2 0.04 0.00 -0.12 -0.04 3.22 3.10 1u1pA1 ARG 178 HD3 0.15 -0.07 -0.29 -0.04 3.22 2.97 1u1pA1 LYS 179 H 0.02 0.18 0.13 -0.55 8.42 8.20 1u1pA1 LYS 179 HA 0.06 0.07 0.52 -0.75 4.32 4.21 1u1pA1 LYS 179 HB2 0.00 0.01 0.02 -0.04 1.87 1.87 1u1pA1 LYS 179 HB3 0.02 0.03 0.01 -0.04 1.79 1.80 1u1pA1 LYS 179 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.40 1u1pA1 LYS 179 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1u1pA1 LYS 179 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.68 1u1pA1 LYS 179 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1u1pA1 LYS 179 HE2 0.02 -0.12 -0.02 -0.04 2.99 2.82 1u1pA1 LYS 179 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1u1pA1 ALA 180 H 0.11 0.54 0.29 -0.55 8.40 8.79 1u1pA1 ALA 180 HA 0.21 0.06 0.47 -0.75 4.34 4.32 1u1pA1 ALA 180 HB3 0.22 -0.03 -0.18 -0.04 1.41 1.38 1u1pA1 LEU 181 H 0.06 0.19 0.12 -0.55 8.37 8.20 1u1pA1 LEU 181 HA -0.00 0.15 0.85 -0.75 4.35 4.59 1u1pA1 LEU 181 HB2 -0.04 -0.00 0.00 -0.04 1.64 1.56 1u1pA1 LEU 181 HB3 -0.03 -0.09 -0.11 -0.04 1.64 1.37 1u1pA1 LEU 181 HG -0.03 0.13 -0.27 -0.04 1.64 1.43 1u1pA1 LEU 181 HD13 -0.06 0.03 -0.14 -0.04 0.93 0.71 1u1pA1 LEU 181 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 1u1pA1 SER 182 H -0.02 0.13 0.10 -0.55 8.46 8.13 1u1pA1 SER 182 HA -0.03 0.16 0.40 -0.75 4.49 4.26 1u1pA1 SER 182 HB2 -0.02 0.01 0.15 -0.04 3.95 4.04 1u1pA1 SER 182 HB3 -0.02 0.14 0.12 -0.04 3.93 4.12 1u1pA1 LYS 183 H -0.02 0.18 0.16 -0.55 8.42 8.19 1u1pA1 LYS 183 HA -0.01 0.15 0.39 -0.75 4.32 4.09 1u1pA1 LYS 183 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 1u1pA1 LYS 183 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.82 1u1pA1 LYS 183 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 1u1pA1 LYS 183 HG3 -0.00 0.04 0.03 -0.04 1.46 1.49 1u1pA1 LYS 183 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1u1pA1 LYS 183 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 1u1pA1 LYS 183 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1u1pA1 LYS 183 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 1u1pA1 GLN 184 H -0.02 0.06 -0.15 -0.55 8.47 7.81 1u1pA1 GLN 184 HA -0.02 0.15 0.48 -0.75 4.36 4.22 1u1pA1 GLN 184 HB2 -0.02 -0.05 0.05 -0.04 2.15 2.09 1u1pA1 GLN 184 HB3 -0.01 0.08 -0.04 -0.04 2.02 2.01 1u1pA1 GLN 184 HG2 -0.01 0.07 0.00 -0.04 2.40 2.42 1u1pA1 GLN 184 HG3 -0.01 -0.07 -0.00 -0.04 2.39 2.26 1u1pA1 GLN 184 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1u1pA1 GLN 184 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 1u1pA1 GLU 185 H -0.02 -0.02 -0.31 -0.55 8.60 7.71 1u1pA1 GLU 185 HA -0.03 0.09 0.40 -0.75 4.29 4.00 1u1pA1 GLU 185 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1u1pA1 GLU 185 HB3 -0.03 0.10 -0.03 -0.04 1.99 1.99 1u1pA1 GLU 185 HG2 -0.02 0.08 0.01 -0.04 2.34 2.37 1u1pA1 GLU 185 HG3 -0.02 -0.09 0.03 -0.04 2.34 2.22 1u1pA1 MET 186 H -0.03 0.60 -0.31 -0.55 8.47 8.18 1u1pA1 MET 186 HA -0.05 0.04 0.31 -0.75 4.52 4.06 1u1pA1 MET 186 HB2 -0.03 0.16 0.11 -0.04 2.15 2.36 1u1pA1 MET 186 HB3 -0.05 -0.03 -0.05 -0.04 2.03 1.86 1u1pA1 MET 186 HG2 -0.03 0.15 -0.22 -0.04 2.63 2.48 1u1pA1 MET 186 HG3 -0.04 -0.06 -0.09 -0.04 2.56 2.33 1u1pA1 MET 186 HE3 -0.15 -0.01 -0.04 -0.04 2.10 1.86 1u1pA1 ALA 187 H -0.03 0.32 -0.23 -0.55 8.40 7.92 1u1pA1 ALA 187 HA -0.03 0.02 0.41 -0.75 4.34 3.99 1u1pA1 ALA 187 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1u1pA1 SER 188 H -0.02 0.43 -0.18 -0.55 8.46 8.14 1u1pA1 SER 188 HA -0.02 0.06 0.46 -0.75 4.49 4.23 1u1pA1 SER 188 HB2 -0.03 0.03 0.11 -0.04 3.95 4.02 1u1pA1 SER 188 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.86 1u1pA1 ALA 189 H -0.03 0.34 -0.32 -0.55 8.40 7.83 1u1pA1 ALA 189 HA -0.04 0.03 0.49 -0.75 4.34 4.07 1u1pA1 ALA 189 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1u1pA1 SER 190 H -0.03 0.25 -0.38 -0.55 8.46 7.75 1u1pA1 SER 190 HA -0.03 0.18 0.65 -0.75 4.49 4.53 1u1pA1 SER 190 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.87 1u1pA1 SER 190 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.82