============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 12 1.040 -7.860 42.934 26.039 -99.200 -91.000 TRP6 12 1.020 -7.505 43.123 28.357 -99.200 -91.000 HIS 19 0.900 -17.644 61.914 31.180 -99.200 -91.000 PHE 26 1.000 -19.165 64.939 27.895 -99.200 -91.000 PHE 27 1.000 -18.960 56.908 23.522 -99.200 -91.000 TRP 29 1.040 -14.782 53.633 20.031 -99.200 -91.000 TRP6 29 1.020 -14.451 53.632 17.709 -99.200 -91.000 HIS 33 0.900 -5.791 58.023 29.030 -99.200 -91.000 PHE 35 1.000 -5.127 49.751 21.778 -99.200 -91.000 PHE 38 1.000 -7.376 47.488 25.701 -99.200 -91.000 HIS 41 0.900 0.078 47.262 20.639 -99.200 -91.000 HIS 62 0.900 -14.808 39.367 7.018 -99.200 -91.000 PHE 63 1.000 -7.418 34.307 8.605 -99.200 -91.000 TYR 73 0.840 -10.945 50.643 20.578 -99.200 -91.000 PHE 82 1.000 -23.621 36.848 19.746 -99.200 -91.000 PHE 95 1.000 -6.391 26.224 16.219 -99.200 -91.000 TRP 98 1.040 -17.563 30.322 19.869 -99.200 -91.000 TRP6 98 1.020 -19.439 31.559 20.603 -99.200 -91.000 TYR 112 0.840 -7.056 45.643 20.186 -99.200 -91.000 HIS 119 0.900 -14.994 41.745 13.829 -99.200 -91.000 PHE 121 1.000 -20.923 43.572 12.123 -99.200 -91.000 TYR 132 0.840 -14.201 47.318 10.617 -99.200 -91.000 TYR 137 0.840 -10.257 45.731 0.997 -99.200 -91.000 HIS 143 0.900 -6.326 34.393 3.404 -99.200 -91.000 TRP 155 1.040 -22.933 32.944 14.011 -99.200 -91.000 TRP6 155 1.020 -21.733 34.953 14.184 -99.200 -91.000 PHE 175 1.000 -10.494 26.723 12.738 -99.200 -91.000 TRP 187 1.040 0.413 31.151 21.572 -99.200 -91.000 TRP6 187 1.020 -1.045 32.686 22.608 -99.200 -91.000 PHE 193 1.000 3.059 42.511 14.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1upiA1 MET 1 HA 0.05 0.01 0.26 -0.75 4.52 4.08 1upiA1 MET 1 HB2 0.08 -0.11 0.04 -0.04 2.15 2.12 1upiA1 MET 1 HB3 0.08 -0.02 0.01 -0.04 2.03 2.06 1upiA1 MET 1 HG2 0.10 0.10 -0.33 -0.04 2.63 2.47 1upiA1 MET 1 HG3 0.12 -0.15 0.00 -0.04 2.56 2.50 1upiA1 MET 1 HE3 0.07 -0.05 -0.09 -0.04 2.10 1.99 1upiA1 LYS 2 H 0.02 0.27 0.17 -0.55 8.42 8.32 1upiA1 LYS 2 HA 0.03 0.03 0.36 -0.75 4.32 3.99 1upiA1 LYS 2 HB2 0.01 0.00 0.18 -0.04 1.87 2.01 1upiA1 LYS 2 HB3 0.02 0.00 0.03 -0.04 1.79 1.80 1upiA1 LYS 2 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 1upiA1 LYS 2 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1upiA1 LYS 2 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1upiA1 LYS 2 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1upiA1 LYS 2 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1upiA1 LYS 2 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1upiA1 ALA 3 H 0.05 0.21 0.22 -0.55 8.40 8.33 1upiA1 ALA 3 HA -0.04 0.25 0.91 -0.75 4.34 4.71 1upiA1 ALA 3 HB3 -0.34 0.00 0.02 -0.04 1.41 1.05 1upiA1 ARG 4 H 0.15 0.72 0.28 -0.55 8.46 9.06 1upiA1 ARG 4 HA 0.11 0.12 0.90 -0.75 4.34 4.72 1upiA1 ARG 4 HB2 0.03 -0.01 -0.02 -0.04 1.90 1.85 1upiA1 ARG 4 HB3 0.01 -0.02 0.21 -0.04 1.80 1.96 1upiA1 ARG 4 HG2 -0.09 0.13 -0.24 -0.04 1.67 1.43 1upiA1 ARG 4 HG3 -0.04 0.00 0.03 -0.04 1.67 1.62 1upiA1 ARG 4 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1upiA1 ARG 4 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1upiA1 GLU 5 H -0.43 0.15 0.12 -0.55 8.60 7.89 1upiA1 GLU 5 HA -1.25 0.10 0.75 -0.75 4.29 3.14 1upiA1 GLU 5 HB2 -1.78 -0.02 0.13 -0.04 2.09 0.39 1upiA1 GLU 5 HB3 -0.60 -0.01 0.08 -0.04 1.99 1.42 1upiA1 GLU 5 HG2 -0.53 0.28 -0.03 -0.04 2.34 2.02 1upiA1 GLU 5 HG3 -1.34 0.06 0.15 -0.04 2.34 1.17 1upiA1 LEU 6 H -0.42 0.71 0.36 -0.55 8.37 8.47 1upiA1 LEU 6 HA -0.17 0.09 0.50 -0.75 4.35 4.01 1upiA1 LEU 6 HB2 -0.14 0.18 0.00 -0.04 1.64 1.63 1upiA1 LEU 6 HB3 -0.12 -0.19 0.07 -0.04 1.64 1.36 1upiA1 LEU 6 HG -0.10 0.01 -0.18 -0.04 1.64 1.32 1upiA1 LEU 6 HD13 -0.03 -0.02 -0.28 -0.04 0.93 0.57 1upiA1 LEU 6 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 1upiA1 ASP 7 H -0.16 0.09 0.11 -0.55 8.40 7.90 1upiA1 ASP 7 HA -0.15 0.11 0.40 -0.75 4.63 4.24 1upiA1 ASP 7 HB2 -0.21 -0.01 0.03 -0.04 2.71 2.48 1upiA1 ASP 7 HB3 -0.19 0.04 0.03 -0.04 2.70 2.54 1upiA1 VAL 8 H -0.12 -0.01 -0.35 -0.55 8.24 7.21 1upiA1 VAL 8 HA -0.07 0.19 0.71 -0.75 4.13 4.20 1upiA1 VAL 8 HB -0.03 -0.09 -0.05 -0.04 2.12 1.91 1upiA1 VAL 8 HG13 0.03 0.02 -0.31 -0.04 0.97 0.68 1upiA1 VAL 8 HG23 -0.04 0.02 -0.31 -0.04 0.95 0.59 1upiA1 PRO 9 HA -0.11 0.07 0.37 -0.51 4.44 4.26 1upiA1 PRO 9 HB2 0.22 -0.02 0.01 -0.04 2.28 2.44 1upiA1 PRO 9 HB3 0.08 0.04 0.06 -0.04 2.02 2.15 1upiA1 PRO 9 HG2 -0.04 -0.03 0.04 -0.04 2.03 1.96 1upiA1 PRO 9 HG3 -0.06 0.10 -0.01 -0.04 2.03 2.02 1upiA1 PRO 9 HD2 -0.03 -0.01 0.11 -0.04 3.68 3.71 1upiA1 PRO 9 HD3 -0.08 0.46 0.10 -0.04 3.65 4.10 1upiA1 GLY 10 H -0.03 0.15 0.16 -0.55 8.43 8.16 1upiA1 GLY 10 HA2 0.37 0.04 0.31 -0.51 4.01 4.21 1upiA1 GLY 10 HA3 0.22 0.11 0.57 -0.51 4.01 4.40 1upiA1 ALA 11 H -0.07 0.44 -0.09 -0.55 8.40 8.13 1upiA1 ALA 11 HA 0.19 0.37 0.83 -0.75 4.34 4.98 1upiA1 ALA 11 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1upiA1 TRP 12 H 0.35 0.57 0.32 -0.55 7.97 8.66 1upiA1 TRP 12 HA -0.07 0.20 1.11 -0.75 4.62 5.10 1upiA1 TRP 12 HB2 -0.22 -0.07 -0.01 -0.04 3.23 2.90 1upiA1 TRP 12 HB3 -0.39 0.03 -0.17 -0.04 3.23 2.66 1upiA1 TRP 12 HD1 0.29 0.00 -0.47 -0.04 7.22 7.00 1upiA1 TRP 12 HE1 0.22 0.00 -0.14 -0.04 10.20 10.24 1upiA1 TRP 12 HE3 -0.23 -0.08 -0.59 -0.04 7.59 6.64 1upiA1 TRP 12 HZ2 0.12 0.09 0.01 -0.04 7.44 7.61 1upiA1 TRP 12 HZ3 -0.03 0.13 -0.15 -0.04 7.13 7.04 1upiA1 TRP 12 HH2 0.06 0.03 0.03 -0.04 7.19 7.26 1upiA1 GLU 13 H 0.05 0.70 0.32 -0.55 8.60 9.13 1upiA1 GLU 13 HA 0.02 0.28 1.05 -0.75 4.29 4.89 1upiA1 GLU 13 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.10 1upiA1 GLU 13 HB3 -0.01 0.01 0.22 -0.04 1.99 2.17 1upiA1 GLU 13 HG2 -0.01 0.08 -0.30 -0.04 2.34 2.08 1upiA1 GLU 13 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.26 1upiA1 ILE 14 H -0.01 0.82 0.37 -0.55 8.25 8.88 1upiA1 ILE 14 HA -0.04 0.34 1.02 -0.75 4.18 4.75 1upiA1 ILE 14 HB -0.01 -0.10 0.11 -0.04 1.89 1.85 1upiA1 ILE 14 HG12 -0.12 -0.06 -0.29 -0.04 1.49 0.98 1upiA1 ILE 14 HG13 -0.03 -0.03 -0.15 -0.04 1.21 0.97 1upiA1 ILE 14 HG23 0.09 0.02 -0.24 -0.04 0.93 0.76 1upiA1 ILE 14 HD13 -0.70 0.02 -0.18 -0.04 0.88 -0.02 1upiA1 THR 15 H 0.01 0.82 0.28 -0.55 8.28 8.84 1upiA1 THR 15 HA -0.02 0.19 0.96 -0.75 4.39 4.77 1upiA1 THR 15 HB -0.01 -0.09 0.18 -0.04 4.32 4.35 1upiA1 THR 15 HG23 -0.05 0.04 -0.02 -0.04 1.22 1.16 1upiA1 PRO 16 HA 0.07 0.04 0.45 -0.51 4.44 4.49 1upiA1 PRO 16 HB2 0.01 -0.02 -0.16 -0.04 2.28 2.07 1upiA1 PRO 16 HB3 0.20 0.09 0.02 -0.04 2.02 2.29 1upiA1 PRO 16 HG2 -0.32 -0.05 -0.10 -0.04 2.03 1.51 1upiA1 PRO 16 HG3 -0.52 0.13 0.03 -0.04 2.03 1.63 1upiA1 PRO 16 HD2 -0.10 0.14 0.12 -0.04 3.68 3.79 1upiA1 PRO 16 HD3 -0.02 0.22 0.11 -0.04 3.65 3.92 1upiA1 THR 17 H 0.03 0.15 0.18 -0.55 8.28 8.10 1upiA1 THR 17 HA -0.12 0.11 0.77 -0.75 4.39 4.39 1upiA1 THR 17 HB -0.05 -0.07 0.25 -0.04 4.32 4.41 1upiA1 THR 17 HG23 -0.31 -0.01 -0.09 -0.04 1.22 0.77 1upiA1 ILE 18 H -0.20 0.21 0.08 -0.55 8.25 7.80 1upiA1 ILE 18 HA -0.11 0.15 0.69 -0.75 4.18 4.16 1upiA1 ILE 18 HB -0.15 -0.03 0.09 -0.04 1.89 1.76 1upiA1 ILE 18 HG12 -0.46 -0.01 -0.21 -0.04 1.49 0.77 1upiA1 ILE 18 HG13 -0.25 0.01 -0.34 -0.04 1.21 0.60 1upiA1 ILE 18 HG23 -0.07 -0.01 -0.23 -0.04 0.93 0.58 1upiA1 ILE 18 HD13 -0.23 0.04 -0.11 -0.04 0.88 0.53 1upiA1 HIS 19 H -0.26 0.72 0.35 -0.55 8.41 8.68 1upiA1 HIS 19 HA -0.24 0.09 0.74 -0.75 4.63 4.46 1upiA1 HIS 19 HB2 -2.14 -0.00 0.22 -0.04 3.26 1.31 1upiA1 HIS 19 HB3 -0.92 -0.02 0.01 -0.04 3.20 2.23 1upiA1 HIS 19 HD2 -0.25 0.02 -0.01 -0.04 6.97 6.69 1upiA1 HIS 19 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 1upiA1 VAL 20 H -0.03 0.21 0.22 -0.55 8.24 8.09 1upiA1 VAL 20 HA 0.05 0.24 1.05 -0.75 4.13 4.72 1upiA1 VAL 20 HB 0.00 -0.04 0.12 -0.04 2.12 2.17 1upiA1 VAL 20 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 1upiA1 VAL 20 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1upiA1 ASP 21 H 0.12 0.82 0.39 -0.55 8.40 9.18 1upiA1 ASP 21 HA 0.08 0.12 0.40 -0.75 4.63 4.48 1upiA1 ASP 21 HB2 0.11 -0.10 0.21 -0.04 2.71 2.89 1upiA1 ASP 21 HB3 0.20 0.16 -0.14 -0.04 2.70 2.89 1upiA1 SER 22 H 0.06 0.15 0.15 -0.55 8.46 8.28 1upiA1 SER 22 HA 0.04 0.12 0.38 -0.75 4.49 4.28 1upiA1 SER 22 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 1upiA1 SER 22 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 1upiA1 ARG 23 H 0.07 -0.01 -0.27 -0.55 8.46 7.69 1upiA1 ARG 23 HA 0.03 0.13 0.55 -0.75 4.34 4.29 1upiA1 ARG 23 HB2 0.06 -0.02 -0.09 -0.04 1.90 1.81 1upiA1 ARG 23 HB3 0.03 0.04 -0.01 -0.04 1.80 1.82 1upiA1 ARG 23 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 1upiA1 ARG 23 HG3 0.02 -0.09 -0.03 -0.04 1.67 1.53 1upiA1 ARG 23 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.15 1upiA1 ARG 23 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1upiA1 GLY 24 H 0.09 0.28 -0.27 -0.55 8.43 7.99 1upiA1 GLY 24 HA2 0.06 0.05 0.31 -0.51 4.01 3.92 1upiA1 GLY 24 HA3 0.08 0.12 0.72 -0.51 4.01 4.42 1upiA1 LEU 25 H 0.13 0.26 0.19 -0.55 8.37 8.41 1upiA1 LEU 25 HA 0.20 0.26 0.95 -0.75 4.35 5.01 1upiA1 LEU 25 HB2 0.09 0.05 0.01 -0.04 1.64 1.75 1upiA1 LEU 25 HB3 0.07 -0.01 -0.13 -0.04 1.64 1.53 1upiA1 LEU 25 HG 0.11 -0.09 0.04 -0.04 1.64 1.66 1upiA1 LEU 25 HD13 0.24 0.00 -0.28 -0.04 0.93 0.85 1upiA1 LEU 25 HD23 0.03 0.01 -0.07 -0.04 0.89 0.83 1upiA1 PHE 26 H 0.05 0.64 0.36 -0.55 8.34 8.84 1upiA1 PHE 26 HA 0.11 0.13 0.70 -0.75 4.62 4.80 1upiA1 PHE 26 HB2 0.07 0.00 0.01 -0.04 3.15 3.18 1upiA1 PHE 26 HB3 0.05 0.00 0.01 -0.04 3.06 3.09 1upiA1 PHE 26 HD2 0.07 -0.03 -0.21 -0.04 7.28 7.06 1upiA1 PHE 26 HE2 -0.12 -0.02 -0.15 -0.04 7.38 7.06 1upiA1 PHE 26 HZ -0.09 -0.00 -0.08 -0.04 7.32 7.11 1upiA1 PHE 27 H 0.01 0.30 0.19 -0.55 8.34 8.28 1upiA1 PHE 27 HA 0.16 0.14 0.49 -0.75 4.62 4.66 1upiA1 PHE 27 HB2 0.06 0.12 0.01 -0.04 3.15 3.29 1upiA1 PHE 27 HB3 -0.01 0.00 -0.07 -0.04 3.06 2.95 1upiA1 PHE 27 HD2 0.11 0.03 -0.43 -0.04 7.28 6.95 1upiA1 PHE 27 HE2 0.01 0.02 -0.11 -0.04 7.38 7.27 1upiA1 PHE 27 HZ -0.14 0.00 -0.08 -0.04 7.32 7.06 1upiA1 GLU 28 H 0.30 0.25 0.12 -0.55 8.60 8.73 1upiA1 GLU 28 HA 0.11 0.09 0.75 -0.75 4.29 4.48 1upiA1 GLU 28 HB2 0.18 0.03 0.09 -0.04 2.09 2.35 1upiA1 GLU 28 HB3 0.11 0.03 -0.06 -0.04 1.99 2.03 1upiA1 GLU 28 HG2 0.14 0.02 -0.04 -0.04 2.34 2.42 1upiA1 GLU 28 HG3 0.22 -0.03 -0.04 -0.04 2.34 2.45 1upiA1 TRP 29 H 0.21 0.15 0.11 -0.55 7.97 7.89 1upiA1 TRP 29 HA 0.36 0.18 0.59 -0.75 4.62 5.00 1upiA1 TRP 29 HB2 -0.03 0.04 0.03 -0.04 3.23 3.22 1upiA1 TRP 29 HB3 0.05 -0.08 0.09 -0.04 3.23 3.25 1upiA1 TRP 29 HD1 0.31 0.07 -0.02 -0.04 7.22 7.53 1upiA1 TRP 29 HE1 0.00 0.02 -0.24 -0.04 10.20 9.94 1upiA1 TRP 29 HE3 0.07 -0.02 -0.07 -0.04 7.59 7.52 1upiA1 TRP 29 HZ2 0.18 0.06 -0.21 -0.04 7.44 7.43 1upiA1 TRP 29 HZ3 0.08 -0.02 -0.13 -0.04 7.13 7.02 1upiA1 TRP 29 HH2 0.17 -0.06 -0.30 -0.04 7.19 6.97 1upiA1 LEU 30 H 0.08 0.15 0.07 -0.55 8.37 8.12 1upiA1 LEU 30 HA -0.08 0.23 0.65 -0.75 4.35 4.39 1upiA1 LEU 30 HB2 -0.93 0.07 -0.11 -0.04 1.64 0.63 1upiA1 LEU 30 HB3 -0.40 -0.04 -0.02 -0.04 1.64 1.14 1upiA1 LEU 30 HG -0.38 0.02 -0.14 -0.04 1.64 1.11 1upiA1 LEU 30 HD13 -1.25 0.01 -0.08 -0.04 0.93 -0.42 1upiA1 LEU 30 HD23 -0.37 -0.03 -0.33 -0.04 0.89 0.12 1upiA1 THR 31 H -0.12 0.28 0.07 -0.55 8.28 7.96 1upiA1 THR 31 HA -0.13 0.23 0.70 -0.75 4.39 4.44 1upiA1 THR 31 HB -0.22 -0.03 0.11 -0.04 4.32 4.14 1upiA1 THR 31 HG23 -0.02 0.06 -0.18 -0.04 1.22 1.05 1upiA1 ASP 32 H -0.11 0.23 0.13 -0.55 8.40 8.09 1upiA1 ASP 32 HA -0.17 0.09 0.40 -0.75 4.63 4.20 1upiA1 ASP 32 HB2 -0.11 0.06 0.13 -0.04 2.71 2.75 1upiA1 ASP 32 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 1upiA1 HIS 33 H -0.06 0.06 -0.11 -0.55 8.41 7.75 1upiA1 HIS 33 HA -0.06 0.14 0.23 -0.75 4.63 4.19 1upiA1 HIS 33 HB2 -0.03 0.09 0.02 -0.04 3.26 3.30 1upiA1 HIS 33 HB3 -0.03 -0.00 0.06 -0.04 3.20 3.19 1upiA1 HIS 33 HD2 -0.00 0.08 -0.21 -0.04 6.97 6.80 1upiA1 HIS 33 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 1upiA1 GLY 34 H -0.65 -0.04 -0.31 -0.55 8.43 6.89 1upiA1 GLY 34 HA2 -0.06 0.13 0.32 -0.51 4.01 3.89 1upiA1 GLY 34 HA3 -0.18 0.04 0.24 -0.51 4.01 3.60 1upiA1 PHE 35 H -0.13 0.51 -0.09 -0.55 8.34 8.08 1upiA1 PHE 35 HA -0.76 0.05 0.42 -0.75 4.62 3.58 1upiA1 PHE 35 HB2 -0.45 -0.03 0.09 -0.04 3.15 2.72 1upiA1 PHE 35 HB3 -0.44 0.01 0.17 -0.04 3.06 2.76 1upiA1 PHE 35 HD2 -0.54 0.11 -0.10 -0.04 7.28 6.71 1upiA1 PHE 35 HE2 -0.92 0.07 -0.26 -0.04 7.38 6.23 1upiA1 PHE 35 HZ -0.75 0.03 -0.16 -0.04 7.32 6.40 1upiA1 ARG 36 H -0.15 0.64 -0.05 -0.55 8.46 8.36 1upiA1 ARG 36 HA -0.32 0.16 0.28 -0.75 4.34 3.71 1upiA1 ARG 36 HB2 -0.09 0.07 0.06 -0.04 1.90 1.90 1upiA1 ARG 36 HB3 -0.11 0.00 -0.13 -0.04 1.80 1.52 1upiA1 ARG 36 HG2 -0.06 -0.05 -0.49 -0.04 1.67 1.03 1upiA1 ARG 36 HG3 -0.06 -0.03 -0.07 -0.04 1.67 1.48 1upiA1 ARG 36 HD2 -0.04 -0.07 -0.12 -0.04 3.22 2.96 1upiA1 ARG 36 HD3 -0.03 -0.07 -0.18 -0.04 3.22 2.90 1upiA1 ALA 37 H -0.26 0.30 -0.58 -0.55 8.40 7.32 1upiA1 ALA 37 HA -0.12 0.00 0.25 -0.75 4.34 3.72 1upiA1 ALA 37 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1upiA1 PHE 38 H -0.72 0.32 -0.13 -0.55 8.34 7.25 1upiA1 PHE 38 HA -0.51 0.16 0.91 -0.75 4.62 4.42 1upiA1 PHE 38 HB2 -2.12 -0.06 0.03 -0.04 3.15 0.96 1upiA1 PHE 38 HB3 -0.69 0.01 0.02 -0.04 3.06 2.36 1upiA1 PHE 38 HD2 -1.18 0.05 -0.20 -0.04 7.28 5.91 1upiA1 PHE 38 HE2 -0.42 -0.05 -0.14 -0.04 7.38 6.73 1upiA1 PHE 38 HZ -0.34 -0.07 -0.08 -0.04 7.32 6.80 1upiA1 ALA 39 H -1.36 0.58 0.07 -0.55 8.40 7.14 1upiA1 ALA 39 HA -0.35 0.08 0.46 -0.75 4.34 3.78 1upiA1 ALA 39 HB3 -1.40 -0.00 -0.02 -0.04 1.41 -0.05 1upiA1 GLY 40 H -0.39 0.47 -0.13 -0.55 8.43 7.83 1upiA1 GLY 40 HA2 -0.11 0.04 0.32 -0.51 4.01 3.75 1upiA1 GLY 40 HA3 -0.04 0.04 0.48 -0.51 4.01 3.98 1upiA1 HIS 41 H -0.46 0.15 -0.37 -0.55 8.41 7.19 1upiA1 HIS 41 HA -0.04 0.14 0.37 -0.75 4.63 4.35 1upiA1 HIS 41 HB2 -0.02 -0.01 0.00 -0.04 3.26 3.20 1upiA1 HIS 41 HB3 -0.03 0.20 -0.35 -0.04 3.20 2.98 1upiA1 HIS 41 HD2 0.02 0.17 -0.18 -0.04 6.97 6.94 1upiA1 HIS 41 HE1 0.24 -0.11 -0.16 -0.04 7.75 7.68 1upiA1 SER 42 H 0.11 0.24 0.09 -0.55 8.46 8.35 1upiA1 SER 42 HA -0.06 0.01 0.52 -0.75 4.49 4.21 1upiA1 SER 42 HB2 -0.02 0.06 0.04 -0.04 3.95 4.00 1upiA1 SER 42 HB3 -0.10 0.02 -0.12 -0.04 3.93 3.69 1upiA1 LEU 43 H -0.70 0.05 0.08 -0.55 8.37 7.25 1upiA1 LEU 43 HA -0.22 0.17 0.69 -0.75 4.35 4.24 1upiA1 LEU 43 HB2 -2.47 0.03 -0.01 -0.04 1.64 -0.84 1upiA1 LEU 43 HB3 -0.99 -0.09 0.07 -0.04 1.64 0.60 1upiA1 LEU 43 HG -0.33 -0.02 -0.50 -0.04 1.64 0.75 1upiA1 LEU 43 HD13 -0.00 0.04 -0.18 -0.04 0.93 0.74 1upiA1 LEU 43 HD23 -0.53 -0.01 -0.17 -0.04 0.89 0.14 1upiA1 ASP 44 H -0.03 0.26 0.08 -0.55 8.40 8.17 1upiA1 ASP 44 HA -0.08 0.06 0.65 -0.75 4.63 4.51 1upiA1 ASP 44 HB2 -0.02 0.04 0.05 -0.04 2.71 2.74 1upiA1 ASP 44 HB3 0.01 0.06 0.22 -0.04 2.70 2.96 1upiA1 VAL 45 H -0.12 0.23 0.01 -0.55 8.24 7.81 1upiA1 VAL 45 HA -0.05 0.09 0.45 -0.75 4.13 3.87 1upiA1 VAL 45 HB -0.10 -0.01 0.12 -0.04 2.12 2.09 1upiA1 VAL 45 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 1upiA1 VAL 45 HG23 -0.22 0.03 -0.07 -0.04 0.95 0.64 1upiA1 ARG 46 H 0.01 0.24 0.18 -0.55 8.46 8.33 1upiA1 ARG 46 HA -0.00 0.19 0.89 -0.75 4.34 4.66 1upiA1 ARG 46 HB2 0.03 -0.02 -0.32 -0.04 1.90 1.55 1upiA1 ARG 46 HB3 0.02 -0.09 0.01 -0.04 1.80 1.69 1upiA1 ARG 46 HG2 0.00 -0.03 -0.33 -0.04 1.67 1.28 1upiA1 ARG 46 HG3 0.02 0.35 -0.22 -0.04 1.67 1.77 1upiA1 ARG 46 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1upiA1 ARG 46 HD3 0.03 0.19 0.05 -0.04 3.22 3.45 1upiA1 GLN 47 H 0.01 0.23 0.07 -0.55 8.47 8.23 1upiA1 GLN 47 HA -0.00 0.07 0.43 -0.75 4.36 4.11 1upiA1 GLN 47 HB2 0.03 0.07 -0.11 -0.04 2.15 2.09 1upiA1 GLN 47 HB3 0.03 0.13 -0.11 -0.04 2.02 2.03 1upiA1 GLN 47 HG2 -0.05 0.01 -0.19 -0.04 2.40 2.13 1upiA1 GLN 47 HG3 -0.01 -0.02 0.09 -0.04 2.39 2.41 1upiA1 GLN 47 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1upiA1 GLN 47 HE22 -0.06 0.03 -0.06 -0.04 7.69 7.56 1upiA1 VAL 48 H -0.02 0.23 0.12 -0.55 8.24 8.02 1upiA1 VAL 48 HA -0.05 0.34 0.81 -0.75 4.13 4.48 1upiA1 VAL 48 HB 0.02 -0.04 0.06 -0.04 2.12 2.12 1upiA1 VAL 48 HG13 0.12 0.02 -0.19 -0.04 0.97 0.87 1upiA1 VAL 48 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.75 1upiA1 ASN 49 H -0.33 0.59 0.29 -0.55 8.53 8.53 1upiA1 ASN 49 HA -0.12 0.16 0.96 -0.75 4.76 5.00 1upiA1 ASN 49 HB2 -1.23 0.05 0.05 -0.04 2.88 1.71 1upiA1 ASN 49 HB3 -0.28 0.00 -0.06 -0.04 2.79 2.41 1upiA1 ASN 49 HD21 -0.12 -0.03 -0.06 -0.04 7.03 6.78 1upiA1 ASN 49 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.59 1upiA1 CYS 50 H -0.02 0.26 0.21 -0.55 8.50 8.40 1upiA1 CYS 50 HA 0.08 0.38 1.03 -0.75 4.58 5.32 1upiA1 CYS 50 HB2 0.02 0.01 -0.13 -0.04 2.97 2.83 1upiA1 CYS 50 HB3 0.02 -0.04 0.07 -0.04 2.97 2.97 1upiA1 SER 51 H 0.14 0.63 0.36 -0.55 8.46 9.04 1upiA1 SER 51 HA 0.09 0.15 0.79 -0.75 4.49 4.77 1upiA1 SER 51 HB2 0.17 0.03 0.01 -0.04 3.95 4.12 1upiA1 SER 51 HB3 0.20 0.02 -0.06 -0.04 3.93 4.05 1upiA1 VAL 52 H 0.07 0.25 0.16 -0.55 8.24 8.17 1upiA1 VAL 52 HA 0.06 0.33 0.81 -0.75 4.13 4.57 1upiA1 VAL 52 HB 0.03 -0.02 0.05 -0.04 2.12 2.15 1upiA1 VAL 52 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1upiA1 VAL 52 HG23 0.03 0.01 -0.22 -0.04 0.95 0.72 1upiA1 SER 53 H 0.07 0.51 0.22 -0.55 8.46 8.72 1upiA1 SER 53 HA 0.06 0.16 1.02 -0.75 4.49 4.97 1upiA1 SER 53 HB2 0.18 0.02 0.07 -0.04 3.95 4.18 1upiA1 SER 53 HB3 0.11 0.10 0.03 -0.04 3.93 4.13 1upiA1 SER 54 H 0.03 0.16 0.15 -0.55 8.46 8.25 1upiA1 SER 54 HA 0.03 -0.07 0.94 -0.75 4.49 4.63 1upiA1 SER 54 HB2 0.01 0.02 0.16 -0.04 3.95 4.09 1upiA1 SER 54 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 1upiA1 ALA 55 H 0.02 -0.01 -0.05 -0.55 8.40 7.81 1upiA1 ALA 55 HA 0.03 0.10 -0.00 -0.75 4.34 3.72 1upiA1 ALA 55 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 1upiA1 GLY 56 H 0.02 0.84 0.27 -0.55 8.43 9.02 1upiA1 GLY 56 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.78 1upiA1 GLY 56 HA3 -0.03 0.09 0.43 -0.51 4.01 3.99 1upiA1 VAL 57 H -0.01 0.40 -0.17 -0.55 8.24 7.91 1upiA1 VAL 57 HA -0.09 0.25 0.72 -0.75 4.13 4.26 1upiA1 VAL 57 HB 0.01 0.03 0.15 -0.04 2.12 2.27 1upiA1 VAL 57 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 1upiA1 VAL 57 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 1upiA1 LEU 58 H -0.21 0.68 0.36 -0.55 8.37 8.65 1upiA1 LEU 58 HA -0.40 0.31 1.14 -0.75 4.35 4.65 1upiA1 LEU 58 HB2 -0.42 -0.01 -0.06 -0.04 1.64 1.11 1upiA1 LEU 58 HB3 -0.44 -0.03 0.05 -0.04 1.64 1.18 1upiA1 LEU 58 HG -1.09 -0.01 -0.15 -0.04 1.64 0.35 1upiA1 LEU 58 HD13 -1.48 -0.01 -0.15 -0.04 0.93 -0.75 1upiA1 LEU 58 HD23 -0.88 0.02 -0.32 -0.04 0.89 -0.33 1upiA1 ARG 59 H -0.70 0.53 0.30 -0.55 8.46 8.04 1upiA1 ARG 59 HA -0.24 0.09 1.01 -0.75 4.34 4.44 1upiA1 ARG 59 HB2 -0.85 -0.04 0.15 -0.04 1.90 1.13 1upiA1 ARG 59 HB3 -0.15 0.00 0.05 -0.04 1.80 1.65 1upiA1 ARG 59 HG2 -0.22 0.02 -0.19 -0.04 1.67 1.23 1upiA1 ARG 59 HG3 -0.60 0.02 -0.14 -0.04 1.67 0.91 1upiA1 ARG 59 HD2 0.05 0.01 -0.08 -0.04 3.22 3.16 1upiA1 ARG 59 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.14 1upiA1 GLY 60 H -0.29 0.20 0.19 -0.55 8.43 7.98 1upiA1 GLY 60 HA2 -1.22 -0.00 0.41 -0.51 4.01 2.68 1upiA1 GLY 60 HA3 -0.42 0.11 0.91 -0.51 4.01 4.10 1upiA1 LEU 61 H -0.10 0.61 0.39 -0.55 8.37 8.72 1upiA1 LEU 61 HA -0.26 0.16 0.48 -0.75 4.35 3.97 1upiA1 LEU 61 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 1upiA1 LEU 61 HB3 0.04 -0.03 -0.12 -0.04 1.64 1.49 1upiA1 LEU 61 HG 0.04 -0.00 -0.14 -0.04 1.64 1.50 1upiA1 LEU 61 HD13 0.02 0.01 -0.22 -0.04 0.93 0.69 1upiA1 LEU 61 HD23 0.09 -0.00 -0.29 -0.04 0.89 0.65 1upiA1 HIS 62 H -0.10 0.67 0.43 -0.55 8.41 8.86 1upiA1 HIS 62 HA 0.13 0.35 1.16 -0.75 4.63 5.51 1upiA1 HIS 62 HB2 0.14 0.00 0.07 -0.04 3.26 3.44 1upiA1 HIS 62 HB3 0.09 0.06 0.03 -0.04 3.20 3.34 1upiA1 HIS 62 HD2 0.04 0.17 -0.19 -0.04 6.97 6.94 1upiA1 HIS 62 HE1 -0.05 -0.08 -0.06 -0.04 7.75 7.51 1upiA1 PHE 63 H 0.07 0.60 0.39 -0.55 8.34 8.84 1upiA1 PHE 63 HA 0.16 0.20 0.66 -0.75 4.62 4.89 1upiA1 PHE 63 HB2 0.14 0.04 0.02 -0.04 3.15 3.31 1upiA1 PHE 63 HB3 0.15 -0.04 -0.21 -0.04 3.06 2.92 1upiA1 PHE 63 HD2 0.15 0.01 -0.34 -0.04 7.28 7.06 1upiA1 PHE 63 HE2 0.15 0.10 -0.23 -0.04 7.38 7.36 1upiA1 PHE 63 HZ -0.01 -0.02 -0.29 -0.04 7.32 6.96 1upiA1 ALA 64 H 0.29 0.20 0.19 -0.55 8.40 8.54 1upiA1 ALA 64 HA -0.09 0.31 1.09 -0.75 4.34 4.89 1upiA1 ALA 64 HB3 0.05 -0.03 -0.16 -0.04 1.41 1.23 1upiA1 GLN 65 H 0.03 0.63 0.25 -0.55 8.47 8.83 1upiA1 GLN 65 HA 0.25 0.01 0.43 -0.75 4.36 4.30 1upiA1 GLN 65 HB2 0.05 -0.03 0.09 -0.04 2.15 2.22 1upiA1 GLN 65 HB3 0.10 0.10 0.02 -0.04 2.02 2.20 1upiA1 GLN 65 HG2 0.31 0.09 0.04 -0.04 2.40 2.80 1upiA1 GLN 65 HG3 0.21 0.09 0.08 -0.04 2.39 2.72 1upiA1 GLN 65 HE21 0.10 -0.04 0.02 -0.04 6.97 7.01 1upiA1 GLN 65 HE22 0.11 0.04 0.02 -0.04 7.69 7.82 1upiA1 LEU 66 H 0.07 0.09 0.17 -0.55 8.37 8.16 1upiA1 LEU 66 HA -0.16 -0.02 0.64 -0.75 4.35 4.05 1upiA1 LEU 66 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.59 1upiA1 LEU 66 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.64 1upiA1 LEU 66 HG -0.26 0.06 -0.04 -0.04 1.64 1.37 1upiA1 LEU 66 HD13 -0.61 -0.01 -0.15 -0.04 0.93 0.12 1upiA1 LEU 66 HD23 -0.02 0.02 -0.24 -0.04 0.89 0.60 1upiA1 PRO 67 HA -0.40 -0.01 0.34 -0.51 4.44 3.86 1upiA1 PRO 67 HB2 0.01 0.08 0.06 -0.04 2.28 2.40 1upiA1 PRO 67 HB3 -0.15 0.01 0.09 -0.04 2.02 1.92 1upiA1 PRO 67 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 1upiA1 PRO 67 HG3 0.06 0.01 0.04 -0.04 2.03 2.10 1upiA1 PRO 67 HD2 -0.00 0.11 0.41 -0.04 3.68 4.16 1upiA1 PRO 67 HD3 0.00 0.06 -0.01 -0.04 3.65 3.66 1upiA1 PRO 68 HA -0.56 -0.01 0.34 -0.51 4.44 3.69 1upiA1 PRO 68 HB2 0.14 0.06 0.05 -0.04 2.28 2.48 1upiA1 PRO 68 HB3 0.19 -0.01 0.10 -0.04 2.02 2.25 1upiA1 PRO 68 HG2 0.03 0.20 -0.02 -0.04 2.03 2.20 1upiA1 PRO 68 HG3 0.05 -0.03 0.07 -0.04 2.03 2.09 1upiA1 PRO 68 HD2 -0.01 0.13 0.26 -0.04 3.68 4.02 1upiA1 PRO 68 HD3 0.01 0.06 0.23 -0.04 3.65 3.91 1upiA1 SER 69 H -0.10 0.37 -0.17 -0.55 8.46 8.02 1upiA1 SER 69 HA 0.01 0.17 -0.10 -0.75 4.49 3.82 1upiA1 SER 69 HB2 -0.06 -0.04 -0.23 -0.04 3.95 3.57 1upiA1 SER 69 HB3 -0.07 0.06 0.09 -0.04 3.93 3.98 1upiA1 GLN 70 H 0.09 0.05 -0.02 -0.55 8.47 8.04 1upiA1 GLN 70 HA 0.11 0.12 0.47 -0.75 4.36 4.30 1upiA1 GLN 70 HB2 0.09 0.06 -0.33 -0.04 2.15 1.94 1upiA1 GLN 70 HB3 0.13 -0.10 -0.01 -0.04 2.02 2.01 1upiA1 GLN 70 HG2 0.17 0.10 -0.29 -0.04 2.40 2.34 1upiA1 GLN 70 HG3 0.12 -0.02 0.01 -0.04 2.39 2.46 1upiA1 GLN 70 HE21 0.16 -0.24 -0.28 -0.04 6.97 6.58 1upiA1 GLN 70 HE22 0.12 0.71 -0.16 -0.04 7.69 8.32 1upiA1 ALA 71 H 0.16 0.14 0.07 -0.55 8.40 8.23 1upiA1 ALA 71 HA 0.09 0.25 0.61 -0.75 4.34 4.54 1upiA1 ALA 71 HB3 0.32 -0.02 0.06 -0.04 1.41 1.72 1upiA1 LYS 72 H 0.03 0.55 0.33 -0.55 8.42 8.77 1upiA1 LYS 72 HA 0.27 0.43 0.96 -0.75 4.32 5.23 1upiA1 LYS 72 HB2 -0.06 -0.06 0.05 -0.04 1.87 1.75 1upiA1 LYS 72 HB3 0.06 -0.07 -0.13 -0.04 1.79 1.61 1upiA1 LYS 72 HG2 0.29 0.01 -0.26 -0.04 1.46 1.45 1upiA1 LYS 72 HG3 0.15 0.12 -0.60 -0.04 1.46 1.08 1upiA1 LYS 72 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 1upiA1 LYS 72 HD3 -0.07 -0.09 -0.15 -0.04 1.68 1.32 1upiA1 LYS 72 HE2 0.25 -0.07 -0.18 -0.04 2.99 2.96 1upiA1 LYS 72 HE3 0.19 0.20 -0.14 -0.04 2.99 3.20 1upiA1 TYR 73 H 0.38 0.56 0.16 -0.55 8.29 8.84 1upiA1 TYR 73 HA 0.35 0.20 0.99 -0.75 4.56 5.34 1upiA1 TYR 73 HB2 0.18 0.02 -0.09 -0.04 3.06 3.12 1upiA1 TYR 73 HB3 -0.08 -0.14 0.20 -0.04 2.98 2.93 1upiA1 TYR 73 HD2 -0.40 -0.03 -0.12 -0.04 7.15 6.56 1upiA1 TYR 73 HE2 -0.60 0.01 -0.21 -0.04 6.85 6.00 1upiA1 VAL 74 H 0.08 0.70 0.30 -0.55 8.24 8.77 1upiA1 VAL 74 HA 0.39 0.24 0.83 -0.75 4.13 4.84 1upiA1 VAL 74 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 1upiA1 VAL 74 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1upiA1 VAL 74 HG23 -0.24 0.02 -0.25 -0.04 0.95 0.44 1upiA1 THR 75 H 0.24 0.72 0.44 -0.55 8.28 9.14 1upiA1 THR 75 HA 0.03 0.14 0.75 -0.75 4.39 4.55 1upiA1 THR 75 HB 0.33 -0.02 -0.21 -0.04 4.32 4.37 1upiA1 THR 75 HG23 -0.99 -0.02 -0.18 -0.04 1.22 -0.01 1upiA1 CYS 76 H -0.08 0.30 0.12 -0.55 8.50 8.29 1upiA1 CYS 76 HA -0.11 0.28 1.04 -0.75 4.58 5.05 1upiA1 CYS 76 HB2 -0.10 -0.03 -0.19 -0.04 2.97 2.61 1upiA1 CYS 76 HB3 -0.06 -0.11 -0.37 -0.04 2.97 2.39 1upiA1 VAL 77 H -0.08 0.63 0.22 -0.55 8.24 8.45 1upiA1 VAL 77 HA -0.07 0.24 0.80 -0.75 4.13 4.36 1upiA1 VAL 77 HB -0.06 -0.00 0.07 -0.04 2.12 2.09 1upiA1 VAL 77 HG13 -0.23 -0.00 -0.19 -0.04 0.97 0.51 1upiA1 VAL 77 HG23 -0.07 0.01 -0.16 -0.04 0.95 0.69 1upiA1 SER 78 H -0.04 0.27 0.12 -0.55 8.46 8.27 1upiA1 SER 78 HA -0.01 0.09 0.45 -0.75 4.49 4.27 1upiA1 SER 78 HB2 -0.00 0.01 0.19 -0.04 3.95 4.11 1upiA1 SER 78 HB3 -0.01 0.08 -0.05 -0.04 3.93 3.91 1upiA1 GLY 79 H -0.00 0.12 0.15 -0.55 8.43 8.15 1upiA1 GLY 79 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1upiA1 GLY 79 HA3 0.01 0.14 0.57 -0.51 4.01 4.22 1upiA1 SER 80 H 0.03 0.21 0.22 -0.55 8.46 8.37 1upiA1 SER 80 HA 0.01 0.27 0.74 -0.75 4.49 4.76 1upiA1 SER 80 HB2 0.05 0.09 0.07 -0.04 3.95 4.11 1upiA1 SER 80 HB3 0.02 0.00 -0.08 -0.04 3.93 3.83 1upiA1 VAL 81 H 0.03 0.75 0.37 -0.55 8.24 8.84 1upiA1 VAL 81 HA 0.17 0.10 0.80 -0.75 4.13 4.45 1upiA1 VAL 81 HB 0.30 0.05 -0.18 -0.04 2.12 2.24 1upiA1 VAL 81 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.56 1upiA1 VAL 81 HG23 -0.18 -0.00 -0.24 -0.04 0.95 0.49 1upiA1 PHE 82 H 0.39 0.71 0.31 -0.55 8.34 9.19 1upiA1 PHE 82 HA 0.10 0.11 0.88 -0.75 4.62 4.96 1upiA1 PHE 82 HB2 0.11 -0.01 0.08 -0.04 3.15 3.29 1upiA1 PHE 82 HB3 0.21 0.01 0.25 -0.04 3.06 3.49 1upiA1 PHE 82 HD2 0.12 -0.07 -0.07 -0.04 7.28 7.22 1upiA1 PHE 82 HE2 -0.27 -0.02 -0.15 -0.04 7.38 6.90 1upiA1 PHE 82 HZ 0.11 0.01 -0.08 -0.04 7.32 7.32 1upiA1 ASP 83 H -0.14 0.67 0.36 -0.55 8.40 8.74 1upiA1 ASP 83 HA 0.21 0.20 1.14 -0.75 4.63 5.43 1upiA1 ASP 83 HB2 0.07 -0.08 -0.02 -0.04 2.71 2.65 1upiA1 ASP 83 HB3 0.01 -0.01 0.17 -0.04 2.70 2.82 1upiA1 VAL 84 H 0.10 0.80 0.41 -0.55 8.24 9.00 1upiA1 VAL 84 HA -0.06 0.26 1.13 -0.75 4.13 4.71 1upiA1 VAL 84 HB -0.06 -0.05 -0.01 -0.04 2.12 1.96 1upiA1 VAL 84 HG13 -0.23 -0.00 -0.28 -0.04 0.97 0.42 1upiA1 VAL 84 HG23 -0.70 -0.01 -0.30 -0.04 0.95 -0.10 1upiA1 VAL 85 H 0.08 0.55 0.34 -0.55 8.24 8.65 1upiA1 VAL 85 HA 0.12 0.35 1.11 -0.75 4.13 4.96 1upiA1 VAL 85 HB 0.10 -0.02 -0.02 -0.04 2.12 2.14 1upiA1 VAL 85 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.90 1upiA1 VAL 85 HG23 0.08 0.03 -0.10 -0.04 0.95 0.92 1upiA1 VAL 86 H 0.07 0.73 0.28 -0.55 8.24 8.77 1upiA1 VAL 86 HA 0.06 0.25 1.02 -0.75 4.13 4.71 1upiA1 VAL 86 HB -0.04 -0.09 -0.02 -0.04 2.12 1.92 1upiA1 VAL 86 HG13 -0.24 0.01 -0.32 -0.04 0.97 0.38 1upiA1 VAL 86 HG23 -0.06 0.00 -0.31 -0.04 0.95 0.54 1upiA1 ASP 87 H -0.03 0.91 0.25 -0.55 8.40 8.98 1upiA1 ASP 87 HA 0.05 0.11 0.82 -0.75 4.63 4.86 1upiA1 ASP 87 HB2 -0.01 0.06 0.07 -0.04 2.71 2.80 1upiA1 ASP 87 HB3 -0.05 -0.02 0.23 -0.04 2.70 2.83 1upiA1 ILE 88 H 0.06 0.35 0.15 -0.55 8.25 8.26 1upiA1 ILE 88 HA 0.07 0.10 0.63 -0.75 4.18 4.22 1upiA1 ILE 88 HB 0.06 -0.03 0.09 -0.04 1.89 1.97 1upiA1 ILE 88 HG12 -0.02 0.00 -0.03 -0.04 1.49 1.40 1upiA1 ILE 88 HG13 -0.11 0.00 -0.16 -0.04 1.21 0.89 1upiA1 ILE 88 HG23 -0.07 -0.01 -0.25 -0.04 0.93 0.56 1upiA1 ILE 88 HD13 -0.58 -0.03 -0.27 -0.04 0.88 -0.04 1upiA1 ARG 89 H 0.28 0.06 -0.30 -0.55 8.46 7.94 1upiA1 ARG 89 HA 0.20 0.34 0.43 -0.75 4.34 4.56 1upiA1 ARG 89 HB2 0.40 -0.09 0.09 -0.04 1.90 2.26 1upiA1 ARG 89 HB3 0.37 -0.11 -0.15 -0.04 1.80 1.87 1upiA1 ARG 89 HG2 0.19 0.10 -0.14 -0.04 1.67 1.78 1upiA1 ARG 89 HG3 0.20 -0.11 -0.02 -0.04 1.67 1.70 1upiA1 ARG 89 HD2 0.36 -0.07 -0.10 -0.04 3.22 3.37 1upiA1 ARG 89 HD3 0.22 0.18 -0.19 -0.04 3.22 3.38 1upiA1 GLU 90 H 0.09 0.74 0.30 -0.55 8.60 9.18 1upiA1 GLU 90 HA -0.87 0.02 0.45 -0.75 4.29 3.13 1upiA1 GLU 90 HB2 -0.08 0.00 0.13 -0.04 2.09 2.10 1upiA1 GLU 90 HB3 -0.27 -0.02 0.00 -0.04 1.99 1.67 1upiA1 GLU 90 HG2 -0.46 -0.04 0.01 -0.04 2.34 1.81 1upiA1 GLU 90 HG3 -0.04 0.17 0.03 -0.04 2.34 2.46 1upiA1 GLY 91 H -0.39 0.19 0.18 -0.55 8.43 7.87 1upiA1 GLY 91 HA2 -0.12 0.05 0.37 -0.51 4.01 3.80 1upiA1 GLY 91 HA3 0.02 0.06 0.73 -0.51 4.01 4.31 1upiA1 SER 92 H -0.05 0.46 -0.21 -0.55 8.46 8.12 1upiA1 SER 92 HA -1.67 0.11 0.51 -0.75 4.49 2.69 1upiA1 SER 92 HB2 -0.06 -0.00 0.08 -0.04 3.95 3.92 1upiA1 SER 92 HB3 0.03 0.15 0.14 -0.04 3.93 4.20 1upiA1 PRO 93 HA -0.20 0.10 0.51 -0.51 4.44 4.35 1upiA1 PRO 93 HB2 -0.25 0.04 0.01 -0.04 2.28 2.04 1upiA1 PRO 93 HB3 -0.17 0.03 0.12 -0.04 2.02 1.95 1upiA1 PRO 93 HG2 -0.34 0.04 0.10 -0.04 2.03 1.79 1upiA1 PRO 93 HG3 -0.28 0.06 0.12 -0.04 2.03 1.88 1upiA1 PRO 93 HD2 -1.57 0.07 0.23 -0.04 3.68 2.36 1upiA1 PRO 93 HD3 -1.22 0.22 0.27 -0.04 3.65 2.88 1upiA1 THR 94 H -0.27 0.04 -0.35 -0.55 8.28 7.15 1upiA1 THR 94 HA -0.09 0.26 0.82 -0.75 4.39 4.63 1upiA1 THR 94 HB -0.10 -0.01 0.18 -0.04 4.32 4.35 1upiA1 THR 94 HG23 -0.13 0.03 -0.07 -0.04 1.22 1.01 1upiA1 PHE 95 H 0.05 0.43 -0.35 -0.55 8.34 7.92 1upiA1 PHE 95 HA -0.01 0.00 0.34 -0.75 4.62 4.20 1upiA1 PHE 95 HB2 -0.05 0.04 0.12 -0.04 3.15 3.21 1upiA1 PHE 95 HB3 -0.02 0.02 0.05 -0.04 3.06 3.06 1upiA1 PHE 95 HD2 0.07 0.02 -0.33 -0.04 7.28 7.00 1upiA1 PHE 95 HE2 0.11 0.07 -0.28 -0.04 7.38 7.23 1upiA1 PHE 95 HZ -0.07 -0.02 -0.08 -0.04 7.32 7.11 1upiA1 GLY 96 H -0.44 0.73 0.37 -0.55 8.43 8.55 1upiA1 GLY 96 HA2 -0.60 -0.09 0.29 -0.51 4.01 3.11 1upiA1 GLY 96 HA3 -0.29 0.07 0.47 -0.51 4.01 3.75 1upiA1 ARG 97 H -0.12 0.54 -0.04 -0.55 8.46 8.28 1upiA1 ARG 97 HA -0.07 0.17 0.68 -0.75 4.34 4.37 1upiA1 ARG 97 HB2 -0.11 0.19 0.14 -0.04 1.90 2.08 1upiA1 ARG 97 HB3 -0.17 -0.02 0.06 -0.04 1.80 1.63 1upiA1 ARG 97 HG2 -0.16 0.00 0.05 -0.04 1.67 1.52 1upiA1 ARG 97 HG3 -0.09 0.03 -0.13 -0.04 1.67 1.43 1upiA1 ARG 97 HD2 -0.14 0.00 0.03 -0.04 3.22 3.06 1upiA1 ARG 97 HD3 -0.15 -0.04 0.02 -0.04 3.22 3.01 1upiA1 TRP 98 H -0.36 0.25 0.25 -0.55 7.97 7.56 1upiA1 TRP 98 HA -0.13 0.20 0.86 -0.75 4.62 4.80 1upiA1 TRP 98 HB2 -0.17 0.05 0.09 -0.04 3.23 3.16 1upiA1 TRP 98 HB3 -0.18 -0.03 -0.09 -0.04 3.23 2.89 1upiA1 TRP 98 HD1 -0.17 0.15 -0.03 -0.04 7.22 7.13 1upiA1 TRP 98 HE1 -0.13 0.24 -0.07 -0.04 10.20 10.20 1upiA1 TRP 98 HE3 -0.20 0.11 -0.31 -0.04 7.59 7.14 1upiA1 TRP 98 HZ2 -0.12 0.11 0.07 -0.04 7.44 7.46 1upiA1 TRP 98 HZ3 -0.07 -0.02 -0.19 -0.04 7.13 6.82 1upiA1 TRP 98 HH2 -0.05 0.06 0.00 -0.04 7.19 7.17 1upiA1 ASP 99 H 0.20 0.61 0.41 -0.55 8.40 9.07 1upiA1 ASP 99 HA -0.37 0.12 0.59 -0.75 4.63 4.22 1upiA1 ASP 99 HB2 -0.18 0.02 -0.20 -0.04 2.71 2.30 1upiA1 ASP 99 HB3 -0.08 -0.01 -0.01 -0.04 2.70 2.56 1upiA1 SER 100 H -0.10 0.21 0.25 -0.55 8.46 8.28 1upiA1 SER 100 HA -0.14 0.34 1.09 -0.75 4.49 5.02 1upiA1 SER 100 HB2 -0.99 0.02 0.02 -0.04 3.95 2.96 1upiA1 SER 100 HB3 -0.16 -0.01 -0.20 -0.04 3.93 3.52 1upiA1 VAL 101 H -0.23 0.69 0.38 -0.55 8.24 8.53 1upiA1 VAL 101 HA -0.08 0.11 0.71 -0.75 4.13 4.12 1upiA1 VAL 101 HB -0.04 -0.03 -0.00 -0.04 2.12 2.01 1upiA1 VAL 101 HG13 -0.02 0.00 -0.29 -0.04 0.97 0.61 1upiA1 VAL 101 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.69 1upiA1 LEU 102 H -0.04 0.19 0.12 -0.55 8.37 8.09 1upiA1 LEU 102 HA 0.01 0.19 0.98 -0.75 4.35 4.78 1upiA1 LEU 102 HB2 0.08 0.02 0.08 -0.04 1.64 1.78 1upiA1 LEU 102 HB3 0.02 -0.01 0.19 -0.04 1.64 1.79 1upiA1 LEU 102 HG 0.02 -0.06 -0.39 -0.04 1.64 1.18 1upiA1 LEU 102 HD13 0.10 0.06 -0.07 -0.04 0.93 0.97 1upiA1 LEU 102 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1upiA1 LEU 103 H 0.01 0.59 0.33 -0.55 8.37 8.76 1upiA1 LEU 103 HA -0.02 0.12 0.76 -0.75 4.35 4.45 1upiA1 LEU 103 HB2 -0.04 -0.06 0.10 -0.04 1.64 1.60 1upiA1 LEU 103 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.49 1upiA1 LEU 103 HG -0.01 0.03 -0.15 -0.04 1.64 1.47 1upiA1 LEU 103 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1upiA1 LEU 103 HD23 0.00 0.06 -0.26 -0.04 0.89 0.65 1upiA1 ASP 104 H -0.04 0.24 0.32 -0.55 8.40 8.38 1upiA1 ASP 104 HA -0.03 0.19 0.49 -0.75 4.63 4.53 1upiA1 ASP 104 HB2 -0.01 0.11 0.25 -0.04 2.71 3.03 1upiA1 ASP 104 HB3 0.01 0.09 -0.16 -0.04 2.70 2.60 1upiA1 ASP 105 H -0.02 0.41 0.11 -0.55 8.40 8.35 1upiA1 ASP 105 HA -0.05 0.25 0.51 -0.75 4.63 4.58 1upiA1 ASP 105 HB2 -0.01 0.08 0.11 -0.04 2.71 2.84 1upiA1 ASP 105 HB3 -0.02 -0.03 -0.33 -0.04 2.70 2.28 1upiA1 GLN 106 H -0.04 -0.08 -0.41 -0.55 8.47 7.39 1upiA1 GLN 106 HA -0.04 0.22 0.84 -0.75 4.36 4.63 1upiA1 GLN 106 HB2 -0.03 0.00 0.11 -0.04 2.15 2.19 1upiA1 GLN 106 HB3 -0.02 0.00 0.02 -0.04 2.02 1.98 1upiA1 GLN 106 HG2 -0.01 -0.12 -0.09 -0.04 2.40 2.14 1upiA1 GLN 106 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 1upiA1 GLN 106 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.90 1upiA1 GLN 106 HE22 -0.01 -0.09 -0.17 -0.04 7.69 7.38 1upiA1 ASP 107 H -0.05 0.00 0.07 -0.55 8.40 7.87 1upiA1 ASP 107 HA -0.09 0.23 0.78 -0.75 4.63 4.79 1upiA1 ASP 107 HB2 -0.05 -0.06 0.12 -0.04 2.71 2.68 1upiA1 ASP 107 HB3 -0.06 0.07 0.09 -0.04 2.70 2.76 1upiA1 ARG 108 H -0.10 0.02 -0.02 -0.55 8.46 7.82 1upiA1 ARG 108 HA -0.13 0.26 0.45 -0.75 4.34 4.18 1upiA1 ARG 108 HB2 -0.49 0.13 -0.26 -0.04 1.90 1.24 1upiA1 ARG 108 HB3 -0.51 -0.03 0.10 -0.04 1.80 1.32 1upiA1 ARG 108 HG2 -0.14 0.05 -0.01 -0.04 1.67 1.53 1upiA1 ARG 108 HG3 -0.18 -0.03 -0.59 -0.04 1.67 0.83 1upiA1 ARG 108 HD2 -0.43 -0.02 -0.19 -0.04 3.22 2.54 1upiA1 ARG 108 HD3 -0.28 -0.05 -0.10 -0.04 3.22 2.76 1upiA1 ARG 109 H -0.06 -0.15 0.03 -0.55 8.46 7.72 1upiA1 ARG 109 HA -0.02 0.27 0.65 -0.75 4.34 4.50 1upiA1 ARG 109 HB2 -0.02 0.00 0.08 -0.04 1.90 1.92 1upiA1 ARG 109 HB3 -0.01 0.00 0.13 -0.04 1.80 1.87 1upiA1 ARG 109 HG2 -0.04 0.00 0.01 -0.04 1.67 1.60 1upiA1 ARG 109 HG3 -0.04 -0.19 -0.02 -0.04 1.67 1.37 1upiA1 ARG 109 HD2 -0.02 0.00 0.05 -0.04 3.22 3.21 1upiA1 ARG 109 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 1upiA1 THR 110 H 0.02 0.72 0.47 -0.55 8.28 8.94 1upiA1 THR 110 HA 0.06 0.27 0.95 -0.75 4.39 4.92 1upiA1 THR 110 HB -0.02 -0.05 0.10 -0.04 4.32 4.30 1upiA1 THR 110 HG23 -0.64 -0.02 -0.28 -0.04 1.22 0.24 1upiA1 ILE 111 H 0.03 0.55 0.32 -0.55 8.25 8.60 1upiA1 ILE 111 HA 0.05 0.38 1.04 -0.75 4.18 4.89 1upiA1 ILE 111 HB 0.03 -0.06 -0.01 -0.04 1.89 1.81 1upiA1 ILE 111 HG12 0.06 -0.01 -0.37 -0.04 1.49 1.13 1upiA1 ILE 111 HG13 0.06 0.14 -0.06 -0.04 1.21 1.31 1upiA1 ILE 111 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.91 1upiA1 ILE 111 HD13 0.05 -0.03 -0.22 -0.04 0.88 0.65 1upiA1 TYR 112 H 0.21 0.60 0.28 -0.55 8.29 8.82 1upiA1 TYR 112 HA 0.18 0.32 1.23 -0.75 4.56 5.54 1upiA1 TYR 112 HB2 0.40 -0.03 0.03 -0.04 3.06 3.41 1upiA1 TYR 112 HB3 0.28 -0.07 0.12 -0.04 2.98 3.27 1upiA1 TYR 112 HD2 0.50 0.01 -0.20 -0.04 7.15 7.41 1upiA1 TYR 112 HE2 0.29 0.01 -0.20 -0.04 6.85 6.91 1upiA1 VAL 113 H -0.16 0.79 0.31 -0.55 8.24 8.62 1upiA1 VAL 113 HA -0.08 0.11 0.94 -0.75 4.13 4.34 1upiA1 VAL 113 HB -0.07 -0.06 0.24 -0.04 2.12 2.18 1upiA1 VAL 113 HG13 0.06 0.05 -0.18 -0.04 0.97 0.86 1upiA1 VAL 113 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.70 1upiA1 SER 114 H -0.08 0.45 0.21 -0.55 8.46 8.49 1upiA1 SER 114 HA -0.15 0.01 0.33 -0.75 4.49 3.93 1upiA1 SER 114 HB2 0.25 -0.13 0.17 -0.04 3.95 4.20 1upiA1 SER 114 HB3 0.24 0.02 0.10 -0.04 3.93 4.25 1upiA1 GLU 115 H 0.18 0.12 0.13 -0.55 8.60 8.48 1upiA1 GLU 115 HA 0.10 -0.02 0.19 -0.75 4.29 3.81 1upiA1 GLU 115 HB2 0.15 0.01 0.11 -0.04 2.09 2.32 1upiA1 GLU 115 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.90 1upiA1 GLU 115 HG2 0.09 0.16 0.02 -0.04 2.34 2.57 1upiA1 GLU 115 HG3 0.12 -0.07 0.01 -0.04 2.34 2.36 1upiA1 GLY 116 H 0.12 0.12 0.20 -0.55 8.43 8.32 1upiA1 GLY 116 HA2 0.15 0.09 0.34 -0.51 4.01 4.09 1upiA1 GLY 116 HA3 0.10 -0.01 0.26 -0.51 4.01 3.84 1upiA1 LEU 117 H 0.13 0.24 -0.14 -0.55 8.37 8.06 1upiA1 LEU 117 HA 0.10 0.03 0.88 -0.75 4.35 4.61 1upiA1 LEU 117 HB2 0.09 0.17 -0.04 -0.04 1.64 1.82 1upiA1 LEU 117 HB3 0.10 -0.01 0.06 -0.04 1.64 1.75 1upiA1 LEU 117 HG 0.12 0.08 -0.35 -0.04 1.64 1.46 1upiA1 LEU 117 HD13 0.09 -0.03 -0.21 -0.04 0.93 0.74 1upiA1 LEU 117 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.90 1upiA1 ALA 118 H 0.09 0.46 0.30 -0.55 8.40 8.70 1upiA1 ALA 118 HA 0.26 0.44 0.95 -0.75 4.34 5.23 1upiA1 ALA 118 HB3 0.11 -0.04 -0.12 -0.04 1.41 1.32 1upiA1 HIS 119 H 0.21 0.51 0.35 -0.55 8.41 8.93 1upiA1 HIS 119 HA 0.08 0.34 1.14 -0.75 4.63 5.43 1upiA1 HIS 119 HB2 0.08 0.02 -0.13 -0.04 3.26 3.19 1upiA1 HIS 119 HB3 0.11 0.05 0.02 -0.04 3.20 3.33 1upiA1 HIS 119 HD2 0.08 0.04 -0.04 -0.04 6.97 7.00 1upiA1 HIS 119 HE1 -0.01 -0.06 -0.19 -0.04 7.75 7.45 1upiA1 GLY 120 H -0.22 0.69 0.46 -0.55 8.43 8.81 1upiA1 GLY 120 HA2 -0.57 0.08 0.53 -0.51 4.01 3.54 1upiA1 GLY 120 HA3 -0.19 0.02 0.62 -0.51 4.01 3.95 1upiA1 PHE 121 H -0.43 0.63 0.43 -0.55 8.34 8.41 1upiA1 PHE 121 HA 0.30 0.23 0.81 -0.75 4.62 5.20 1upiA1 PHE 121 HB2 0.12 -0.02 -0.12 -0.04 3.15 3.10 1upiA1 PHE 121 HB3 0.07 0.02 -0.14 -0.04 3.06 2.98 1upiA1 PHE 121 HD2 0.02 -0.00 -0.35 -0.04 7.28 6.91 1upiA1 PHE 121 HE2 0.05 0.00 -0.15 -0.04 7.38 7.24 1upiA1 PHE 121 HZ 0.07 -0.02 -0.13 -0.04 7.32 7.20 1upiA1 LEU 122 H 0.51 0.63 0.32 -0.55 8.37 9.28 1upiA1 LEU 122 HA -0.05 0.32 0.97 -0.75 4.35 4.84 1upiA1 LEU 122 HB2 0.23 -0.00 -0.04 -0.04 1.64 1.79 1upiA1 LEU 122 HB3 0.39 -0.08 0.13 -0.04 1.64 2.04 1upiA1 LEU 122 HG 0.06 0.00 -0.20 -0.04 1.64 1.46 1upiA1 LEU 122 HD13 0.07 0.01 -0.40 -0.04 0.93 0.56 1upiA1 LEU 122 HD23 -0.13 0.05 -0.30 -0.04 0.89 0.48 1upiA1 ALA 123 H 0.11 0.71 0.24 -0.55 8.40 8.92 1upiA1 ALA 123 HA 0.21 0.06 0.88 -0.75 4.34 4.73 1upiA1 ALA 123 HB3 0.15 0.03 0.07 -0.04 1.41 1.62 1upiA1 LEU 124 H 0.11 0.59 0.40 -0.55 8.37 8.92 1upiA1 LEU 124 HA 0.06 0.13 0.58 -0.75 4.35 4.37 1upiA1 LEU 124 HB2 0.07 -0.03 -0.06 -0.04 1.64 1.58 1upiA1 LEU 124 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 1upiA1 LEU 124 HG 0.18 -0.02 -0.05 -0.04 1.64 1.70 1upiA1 LEU 124 HD13 0.15 -0.01 -0.16 -0.04 0.93 0.87 1upiA1 LEU 124 HD23 0.10 0.01 -0.11 -0.04 0.89 0.86 1upiA1 GLN 125 H 0.06 0.23 0.15 -0.55 8.47 8.36 1upiA1 GLN 125 HA 0.03 0.18 0.82 -0.75 4.36 4.64 1upiA1 GLN 125 HB2 0.03 -0.19 0.09 -0.04 2.15 2.04 1upiA1 GLN 125 HB3 0.02 0.12 0.11 -0.04 2.02 2.23 1upiA1 GLN 125 HG2 0.02 0.06 0.05 -0.04 2.40 2.48 1upiA1 GLN 125 HG3 0.03 -0.02 -0.31 -0.04 2.39 2.05 1upiA1 GLN 125 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 1upiA1 GLN 125 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 1upiA1 ASP 126 H 0.02 0.15 0.17 -0.55 8.40 8.19 1upiA1 ASP 126 HA 0.02 -0.08 0.66 -0.75 4.63 4.48 1upiA1 ASP 126 HB2 0.01 0.03 0.13 -0.04 2.71 2.85 1upiA1 ASP 126 HB3 0.01 0.05 0.02 -0.04 2.70 2.75 1upiA1 ASN 127 H 0.02 0.10 0.09 -0.55 8.53 8.20 1upiA1 ASN 127 HA 0.02 -0.01 0.23 -0.75 4.76 4.24 1upiA1 ASN 127 HB2 0.01 -0.06 -0.15 -0.04 2.88 2.65 1upiA1 ASN 127 HB3 0.01 0.14 0.04 -0.04 2.79 2.95 1upiA1 ASN 127 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1upiA1 ASN 127 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1upiA1 SER 128 H 0.04 0.58 -0.02 -0.55 8.46 8.52 1upiA1 SER 128 HA 0.01 0.34 0.74 -0.75 4.49 4.82 1upiA1 SER 128 HB2 0.08 0.07 0.15 -0.04 3.95 4.21 1upiA1 SER 128 HB3 0.03 -0.02 -0.07 -0.04 3.93 3.84 1upiA1 THR 129 H -0.01 0.40 0.22 -0.55 8.28 8.35 1upiA1 THR 129 HA 0.02 0.42 1.04 -0.75 4.39 5.12 1upiA1 THR 129 HB -0.02 -0.15 0.08 -0.04 4.32 4.19 1upiA1 THR 129 HG23 -0.00 0.02 -0.22 -0.04 1.22 0.98 1upiA1 VAL 130 H 0.03 0.65 0.37 -0.55 8.24 8.75 1upiA1 VAL 130 HA -0.08 0.31 1.03 -0.75 4.13 4.63 1upiA1 VAL 130 HB -0.00 -0.09 0.08 -0.04 2.12 2.07 1upiA1 VAL 130 HG13 -0.10 0.01 -0.19 -0.04 0.97 0.65 1upiA1 VAL 130 HG23 -0.67 -0.01 -0.28 -0.04 0.95 -0.05 1upiA1 MET 131 H -0.02 0.54 0.33 -0.55 8.47 8.78 1upiA1 MET 131 HA 0.15 0.33 0.94 -0.75 4.52 5.18 1upiA1 MET 131 HB2 -0.19 0.00 -0.01 -0.04 2.15 1.91 1upiA1 MET 131 HB3 0.11 0.00 0.00 -0.04 2.03 2.11 1upiA1 MET 131 HG2 -0.02 -0.09 -0.49 -0.04 2.63 1.98 1upiA1 MET 131 HG3 -0.17 -0.01 -0.13 -0.04 2.56 2.22 1upiA1 MET 131 HE3 0.05 0.00 -0.10 -0.04 2.10 2.01 1upiA1 TYR 132 H 0.16 0.57 0.27 -0.55 8.29 8.73 1upiA1 TYR 132 HA 0.46 0.36 1.08 -0.75 4.56 5.71 1upiA1 TYR 132 HB2 0.19 0.06 -0.11 -0.04 3.06 3.15 1upiA1 TYR 132 HB3 0.19 -0.03 -0.30 -0.04 2.98 2.80 1upiA1 TYR 132 HD2 0.15 0.07 -0.28 -0.04 7.15 7.05 1upiA1 TYR 132 HE2 0.16 0.01 -0.19 -0.04 6.85 6.79 1upiA1 LEU 133 H 0.35 0.52 0.27 -0.55 8.37 8.96 1upiA1 LEU 133 HA 0.06 0.19 0.72 -0.75 4.35 4.56 1upiA1 LEU 133 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 1upiA1 LEU 133 HB3 -0.10 0.03 0.09 -0.04 1.64 1.61 1upiA1 LEU 133 HG -0.33 0.07 0.04 -0.04 1.64 1.37 1upiA1 LEU 133 HD13 -0.71 -0.01 -0.05 -0.04 0.93 0.11 1upiA1 LEU 133 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1upiA1 SER 135 HA 0.05 0.28 0.33 -0.75 4.49 4.39 1upiA1 SER 135 HB2 0.13 0.01 0.14 -0.04 3.95 4.18 1upiA1 SER 135 HB3 0.16 -0.07 0.06 -0.04 3.93 4.04 1upiA1 ALA 136 H 0.09 0.32 0.17 -0.55 8.40 8.43 1upiA1 ALA 136 HA 0.05 0.04 0.54 -0.75 4.34 4.22 1upiA1 ALA 136 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 1upiA1 GLU 137 H 0.04 0.11 0.06 -0.55 8.60 8.26 1upiA1 GLU 137 HA 0.07 0.01 0.46 -0.75 4.29 4.07 1upiA1 GLU 137 HB2 0.03 0.01 0.02 -0.04 2.09 2.11 1upiA1 GLU 137 HB3 0.06 0.00 0.05 -0.04 1.99 2.05 1upiA1 GLU 137 HG2 0.03 0.13 0.01 -0.04 2.34 2.47 1upiA1 GLU 137 HG3 0.03 -0.04 0.03 -0.04 2.34 2.31 1upiA1 TYR 138 H 0.19 0.05 0.09 -0.55 8.29 8.07 1upiA1 TYR 138 HA 0.00 0.02 0.34 -0.75 4.56 4.17 1upiA1 TYR 138 HB2 0.00 0.02 0.10 -0.04 3.06 3.14 1upiA1 TYR 138 HB3 -0.01 -0.02 0.13 -0.04 2.98 3.05 1upiA1 TYR 138 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 1upiA1 TYR 138 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 1upiA1 ASN 139 H -0.08 0.18 -0.07 -0.55 8.53 8.01 1upiA1 ASN 139 HA -0.27 0.17 0.74 -0.75 4.76 4.64 1upiA1 ASN 139 HB2 -0.07 0.18 -0.12 -0.04 2.88 2.82 1upiA1 ASN 139 HB3 -0.08 0.03 0.10 -0.04 2.79 2.80 1upiA1 ASN 139 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.90 1upiA1 ASN 139 HD22 -0.05 0.11 -0.02 -0.04 7.74 7.74 1upiA1 PRO 140 HA -0.22 0.09 0.42 -0.51 4.44 4.23 1upiA1 PRO 140 HB2 -0.16 0.07 0.01 -0.04 2.28 2.15 1upiA1 PRO 140 HB3 -0.16 0.02 0.09 -0.04 2.02 1.92 1upiA1 PRO 140 HG2 -0.27 0.05 0.04 -0.04 2.03 1.81 1upiA1 PRO 140 HG3 -0.63 0.04 0.02 -0.04 2.03 1.41 1upiA1 PRO 140 HD2 -0.38 0.13 0.12 -0.04 3.68 3.50 1upiA1 PRO 140 HD3 -1.15 0.16 -0.18 -0.04 3.65 2.44 1upiA1 GLN 141 H -0.19 0.06 -0.35 -0.55 8.47 7.45 1upiA1 GLN 141 HA -0.12 0.15 0.59 -0.75 4.36 4.22 1upiA1 GLN 141 HB2 -0.07 0.01 0.07 -0.04 2.15 2.11 1upiA1 GLN 141 HB3 -0.10 -0.06 0.06 -0.04 2.02 1.87 1upiA1 GLN 141 HG2 -0.06 -0.01 -0.07 -0.04 2.40 2.22 1upiA1 GLN 141 HG3 -0.06 0.08 -0.13 -0.04 2.39 2.25 1upiA1 GLN 141 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 1upiA1 GLN 141 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 1upiA1 ARG 142 H -0.17 0.40 -0.22 -0.55 8.46 7.91 1upiA1 ARG 142 HA -0.18 0.23 0.80 -0.75 4.34 4.44 1upiA1 ARG 142 HB2 -0.08 0.01 0.05 -0.04 1.90 1.83 1upiA1 ARG 142 HB3 -0.06 -0.06 0.19 -0.04 1.80 1.83 1upiA1 ARG 142 HG2 -0.03 0.07 0.02 -0.04 1.67 1.69 1upiA1 ARG 142 HG3 -0.06 -0.13 -0.41 -0.04 1.67 1.03 1upiA1 ARG 142 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1upiA1 ARG 142 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1upiA1 GLU 143 H -0.29 0.21 -0.06 -0.55 8.60 7.91 1upiA1 GLU 143 HA -0.29 0.24 1.08 -0.75 4.29 4.57 1upiA1 GLU 143 HB2 -0.12 -0.07 0.08 -0.04 2.09 1.94 1upiA1 GLU 143 HB3 -0.10 0.00 -0.00 -0.04 1.99 1.85 1upiA1 GLU 143 HG2 -0.02 0.07 -0.10 -0.04 2.34 2.25 1upiA1 GLU 143 HG3 -0.08 0.05 -0.14 -0.04 2.34 2.13 1upiA1 HIS 144 H -0.39 0.66 0.41 -0.55 8.41 8.54 1upiA1 HIS 144 HA -0.13 0.13 0.83 -0.75 4.63 4.70 1upiA1 HIS 144 HB2 -1.57 -0.01 -0.07 -0.04 3.26 1.57 1upiA1 HIS 144 HB3 -0.21 0.01 -0.04 -0.04 3.20 2.91 1upiA1 HIS 144 HD2 -0.23 0.01 -0.18 -0.04 6.97 6.53 1upiA1 HIS 144 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 1upiA1 THR 145 H 0.14 0.23 0.20 -0.55 8.28 8.30 1upiA1 THR 145 HA 0.25 0.35 1.04 -0.75 4.39 5.27 1upiA1 THR 145 HB 0.13 -0.00 0.05 -0.04 4.32 4.45 1upiA1 THR 145 HG23 0.11 -0.02 -0.16 -0.04 1.22 1.12 1upiA1 ILE 146 H 0.17 0.73 0.28 -0.55 8.25 8.88 1upiA1 ILE 146 HA 0.16 0.34 0.54 -0.75 4.18 4.46 1upiA1 ILE 146 HB 0.16 -0.00 0.04 -0.04 1.89 2.05 1upiA1 ILE 146 HG12 0.30 0.00 -0.16 -0.04 1.49 1.59 1upiA1 ILE 146 HG13 0.45 -0.01 -0.52 -0.04 1.21 1.09 1upiA1 ILE 146 HG23 0.16 -0.02 -0.04 -0.04 0.93 0.98 1upiA1 ILE 146 HD13 0.20 -0.01 -0.16 -0.04 0.88 0.87 1upiA1 ALA 148 HA 0.05 -0.06 -0.19 -0.75 4.34 3.39 1upiA1 ALA 148 HB3 -0.32 0.01 -0.15 -0.04 1.41 0.91 1upiA1 THR 149 H -0.04 0.26 0.10 -0.55 8.28 8.05 1upiA1 THR 149 HA 0.15 0.20 0.73 -0.75 4.39 4.72 1upiA1 THR 149 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 1upiA1 THR 149 HG23 -0.13 0.01 -0.09 -0.04 1.22 0.97 1upiA1 ASP 150 H 0.03 0.16 -0.43 -0.55 8.40 7.61 1upiA1 ASP 150 HA 0.03 0.11 0.41 -0.75 4.63 4.43 1upiA1 ASP 150 HB2 0.05 0.11 0.12 -0.04 2.71 2.94 1upiA1 ASP 150 HB3 -0.02 0.03 0.06 -0.04 2.70 2.74 1upiA1 PRO 151 HA 0.01 0.18 0.37 -0.51 4.44 4.49 1upiA1 PRO 151 HB2 0.02 0.04 0.01 -0.04 2.28 2.32 1upiA1 PRO 151 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 1upiA1 PRO 151 HG2 0.04 -0.04 0.10 -0.04 2.03 2.09 1upiA1 PRO 151 HG3 0.02 0.07 0.10 -0.04 2.03 2.19 1upiA1 PRO 151 HD2 0.05 -0.08 0.26 -0.04 3.68 3.87 1upiA1 PRO 151 HD3 0.02 0.26 0.25 -0.04 3.65 4.14 1upiA1 THR 152 H 0.06 -0.04 -0.12 -0.55 8.28 7.62 1upiA1 THR 152 HA 0.05 0.14 0.47 -0.75 4.39 4.29 1upiA1 THR 152 HB 0.20 -0.07 0.02 -0.04 4.32 4.43 1upiA1 THR 152 HG23 0.16 0.03 -0.03 -0.04 1.22 1.33 1upiA1 LEU 153 H -0.07 -0.10 -0.22 -0.55 8.37 7.43 1upiA1 LEU 153 HA -0.17 0.22 0.37 -0.75 4.35 4.01 1upiA1 LEU 153 HB2 -0.19 -0.02 -0.05 -0.04 1.64 1.34 1upiA1 LEU 153 HB3 -0.28 0.05 -0.15 -0.04 1.64 1.21 1upiA1 LEU 153 HG -0.40 -0.21 -0.02 -0.04 1.64 0.98 1upiA1 LEU 153 HD13 -0.28 -0.00 -0.11 -0.04 0.93 0.50 1upiA1 LEU 153 HD23 -1.10 0.03 -0.12 -0.04 0.89 -0.34 1upiA1 ALA 154 H -0.08 0.51 -0.11 -0.55 8.40 8.18 1upiA1 ALA 154 HA -0.05 0.03 0.18 -0.75 4.34 3.75 1upiA1 ALA 154 HB3 0.04 0.10 -0.20 -0.04 1.41 1.30 1upiA1 VAL 155 H -0.37 0.02 -0.18 -0.55 8.24 7.17 1upiA1 VAL 155 HA -1.87 0.07 0.46 -0.75 4.13 2.05 1upiA1 VAL 155 HB -0.71 0.08 -0.02 -0.04 2.12 1.43 1upiA1 VAL 155 HG13 -2.25 -0.03 -0.32 -0.04 0.97 -1.66 1upiA1 VAL 155 HG23 -1.10 -0.02 -0.20 -0.04 0.95 -0.41 1upiA1 ASP 156 H -0.78 0.14 0.06 -0.55 8.40 7.27 1upiA1 ASP 156 HA -0.17 0.13 0.68 -0.75 4.63 4.52 1upiA1 ASP 156 HB2 0.23 -0.05 0.15 -0.04 2.71 3.00 1upiA1 ASP 156 HB3 -0.01 -0.00 -0.02 -0.04 2.70 2.62 1upiA1 TRP 157 H -0.10 0.25 -0.07 -0.55 7.97 7.49 1upiA1 TRP 157 HA -0.33 0.11 0.38 -0.75 4.62 4.03 1upiA1 TRP 157 HB2 -0.15 -0.02 0.01 -0.04 3.23 3.04 1upiA1 TRP 157 HB3 -0.15 -0.00 -0.11 -0.04 3.23 2.93 1upiA1 TRP 157 HD1 -0.17 0.04 -0.09 -0.04 7.22 6.96 1upiA1 TRP 157 HE1 -0.23 0.43 -0.12 -0.04 10.20 10.24 1upiA1 TRP 157 HE3 0.06 0.01 -0.11 -0.04 7.59 7.51 1upiA1 TRP 157 HZ2 -0.21 0.03 -0.17 -0.04 7.44 7.05 1upiA1 TRP 157 HZ3 0.10 0.00 -0.20 -0.04 7.13 6.99 1upiA1 TRP 157 HH2 -0.13 -0.06 -0.29 -0.04 7.19 6.67 1upiA1 PRO 158 HA -0.11 0.12 0.68 -0.51 4.44 4.62 1upiA1 PRO 158 HB2 -0.14 0.01 0.11 -0.04 2.28 2.22 1upiA1 PRO 158 HB3 -0.31 0.03 0.05 -0.04 2.02 1.75 1upiA1 PRO 158 HG2 -0.19 -0.01 0.08 -0.04 2.03 1.86 1upiA1 PRO 158 HG3 -0.84 -0.00 0.06 -0.04 2.03 1.21 1upiA1 PRO 158 HD2 -0.29 0.04 0.13 -0.04 3.68 3.52 1upiA1 PRO 158 HD3 -1.63 0.26 0.17 -0.04 3.65 2.41 1upiA1 LEU 159 H -0.02 0.27 -0.02 -0.55 8.37 8.06 1upiA1 LEU 159 HA -0.01 0.00 0.06 -0.75 4.35 3.64 1upiA1 LEU 159 HB2 -0.01 -0.06 -0.07 -0.04 1.64 1.45 1upiA1 LEU 159 HB3 -0.02 0.15 -0.17 -0.04 1.64 1.56 1upiA1 LEU 159 HG 0.00 0.03 -0.01 -0.04 1.64 1.63 1upiA1 LEU 159 HD13 -0.02 0.03 -0.18 -0.04 0.93 0.73 1upiA1 LEU 159 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1upiA1 VAL 160 H -0.02 0.19 0.10 -0.55 8.24 7.97 1upiA1 VAL 160 HA -0.00 0.15 0.77 -0.75 4.13 4.30 1upiA1 VAL 160 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1upiA1 VAL 160 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 1upiA1 VAL 160 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 1upiA1 ASP 161 H -0.00 0.15 0.17 -0.55 8.40 8.17 1upiA1 ASP 161 HA -0.01 0.04 0.22 -0.75 4.63 4.13 1upiA1 ASP 161 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 1upiA1 ASP 161 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 1upiA1 GLY 162 H -0.01 0.11 -0.11 -0.55 8.43 7.88 1upiA1 GLY 162 HA2 -0.01 -0.01 -0.57 -0.51 4.01 2.91 1upiA1 GLY 162 HA3 -0.01 0.02 0.10 -0.51 4.01 3.62 1upiA1 ALA 163 H -0.02 0.57 -0.01 -0.55 8.40 8.40 1upiA1 ALA 163 HA -0.02 0.09 0.42 -0.75 4.34 4.08 1upiA1 ALA 163 HB3 -0.02 0.00 -0.03 -0.04 1.41 1.33 1upiA1 ALA 164 H -0.03 0.05 0.13 -0.55 8.40 8.00 1upiA1 ALA 164 HA -0.05 0.07 0.43 -0.75 4.34 4.04 1upiA1 ALA 164 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1upiA1 PRO 165 HA -0.10 0.18 0.62 -0.51 4.44 4.63 1upiA1 PRO 165 HB2 -0.23 -0.00 -0.13 -0.04 2.28 1.87 1upiA1 PRO 165 HB3 -0.23 0.01 0.05 -0.04 2.02 1.81 1upiA1 PRO 165 HG2 -0.19 0.01 0.02 -0.04 2.03 1.84 1upiA1 PRO 165 HG3 -0.24 0.02 0.01 -0.04 2.03 1.78 1upiA1 PRO 165 HD2 -0.09 0.04 0.23 -0.04 3.68 3.82 1upiA1 PRO 165 HD3 -0.09 0.14 0.19 -0.04 3.65 3.85 1upiA1 SER 166 H -0.09 0.51 0.15 -0.55 8.46 8.49 1upiA1 SER 166 HA -0.07 0.13 0.84 -0.75 4.49 4.63 1upiA1 SER 166 HB2 -0.06 -0.10 0.03 -0.04 3.95 3.78 1upiA1 SER 166 HB3 -0.05 -0.01 0.00 -0.04 3.93 3.83 1upiA1 LEU 167 H -0.08 0.24 0.15 -0.55 8.37 8.14 1upiA1 LEU 167 HA -0.12 0.23 1.04 -0.75 4.35 4.74 1upiA1 LEU 167 HB2 -0.09 0.01 0.01 -0.04 1.64 1.52 1upiA1 LEU 167 HB3 -0.10 -0.08 0.03 -0.04 1.64 1.45 1upiA1 LEU 167 HG -0.21 -0.02 -0.34 -0.04 1.64 1.04 1upiA1 LEU 167 HD13 -0.14 0.01 -0.12 -0.04 0.93 0.65 1upiA1 LEU 167 HD23 -0.23 0.04 -0.13 -0.04 0.89 0.53 1upiA1 SER 168 H -0.07 0.17 0.18 -0.55 8.46 8.20 1upiA1 SER 168 HA -0.03 0.12 0.56 -0.75 4.49 4.39 1upiA1 SER 168 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.07 1upiA1 SER 168 HB3 -0.02 0.12 0.18 -0.04 3.93 4.16 1upiA1 ASP 169 H -0.01 0.16 0.18 -0.55 8.40 8.18 1upiA1 ASP 169 HA -0.02 0.18 0.51 -0.75 4.63 4.55 1upiA1 ASP 169 HB2 -0.00 -0.04 0.14 -0.04 2.71 2.77 1upiA1 ASP 169 HB3 -0.00 0.07 0.03 -0.04 2.70 2.75 1upiA1 ARG 170 H 0.00 0.04 -0.11 -0.55 8.46 7.83 1upiA1 ARG 170 HA 0.01 0.15 0.22 -0.75 4.34 3.97 1upiA1 ARG 170 HB2 0.01 0.00 0.04 -0.04 1.90 1.91 1upiA1 ARG 170 HB3 0.02 0.00 -0.03 -0.04 1.80 1.76 1upiA1 ARG 170 HG2 0.04 0.04 -0.24 -0.04 1.67 1.47 1upiA1 ARG 170 HG3 0.03 0.04 -0.01 -0.04 1.67 1.68 1upiA1 ARG 170 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.10 1upiA1 ARG 170 HD3 0.02 0.07 -0.05 -0.04 3.22 3.22 1upiA1 ASP 171 H 0.01 -0.06 -0.29 -0.55 8.40 7.51 1upiA1 ASP 171 HA 0.03 0.14 0.47 -0.75 4.63 4.51 1upiA1 ASP 171 HB2 -0.04 -0.11 0.11 -0.04 2.71 2.62 1upiA1 ASP 171 HB3 -0.09 0.20 0.03 -0.04 2.70 2.81 1upiA1 ALA 172 H -0.03 0.38 -0.29 -0.55 8.40 7.91 1upiA1 ALA 172 HA -0.05 0.08 0.52 -0.75 4.34 4.13 1upiA1 ALA 172 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1upiA1 ALA 173 H -0.00 0.18 -0.60 -0.55 8.40 7.43 1upiA1 ALA 173 HA 0.00 0.15 0.77 -0.75 4.34 4.51 1upiA1 ALA 173 HB3 0.01 -0.03 0.05 -0.04 1.41 1.39 1upiA1 ALA 174 H 0.01 0.25 -0.47 -0.55 8.40 7.65 1upiA1 ALA 174 HA 0.05 0.06 0.40 -0.75 4.34 4.09 1upiA1 ALA 174 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.36 1upiA1 PRO 175 HA 0.04 0.05 0.46 -0.51 4.44 4.48 1upiA1 PRO 175 HB2 0.05 -0.05 0.05 -0.04 2.28 2.29 1upiA1 PRO 175 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 1upiA1 PRO 175 HG2 0.10 0.11 0.10 -0.04 2.03 2.30 1upiA1 PRO 175 HG3 0.07 0.02 0.10 -0.04 2.03 2.17 1upiA1 PRO 175 HD2 0.09 0.15 0.20 -0.04 3.68 4.08 1upiA1 PRO 175 HD3 0.06 0.15 0.24 -0.04 3.65 4.05 1upiA1 SER 176 H 0.05 0.07 0.20 -0.55 8.46 8.23 1upiA1 SER 176 HA 0.08 0.15 0.46 -0.75 4.49 4.44 1upiA1 SER 176 HB2 0.07 -0.03 0.18 -0.04 3.95 4.13 1upiA1 SER 176 HB3 0.04 0.17 0.17 -0.04 3.93 4.27 1upiA1 PHE 177 H 0.22 0.14 0.20 -0.55 8.34 8.34 1upiA1 PHE 177 HA 0.03 0.16 0.43 -0.75 4.62 4.49 1upiA1 PHE 177 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 1upiA1 PHE 177 HB3 -0.00 -0.10 0.11 -0.04 3.06 3.03 1upiA1 PHE 177 HD2 -0.03 -0.02 -0.06 -0.04 7.28 7.12 1upiA1 PHE 177 HE2 -0.18 0.06 -0.08 -0.04 7.38 7.14 1upiA1 PHE 177 HZ -0.98 0.03 -0.07 -0.04 7.32 6.26 1upiA1 GLU 178 H 0.08 0.04 -0.12 -0.55 8.60 8.06 1upiA1 GLU 178 HA -0.19 0.13 0.42 -0.75 4.29 3.90 1upiA1 GLU 178 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1upiA1 GLU 178 HB3 0.02 0.00 0.08 -0.04 1.99 2.04 1upiA1 GLU 178 HG2 0.00 0.04 -0.01 -0.04 2.34 2.32 1upiA1 GLU 178 HG3 -0.02 0.03 -0.16 -0.04 2.34 2.15 1upiA1 ASP 179 H 0.01 -0.02 -0.24 -0.55 8.40 7.61 1upiA1 ASP 179 HA -0.01 0.06 0.38 -0.75 4.63 4.30 1upiA1 ASP 179 HB2 0.03 0.15 0.15 -0.04 2.71 3.01 1upiA1 ASP 179 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 1upiA1 VAL 180 H 0.01 0.54 -0.19 -0.55 8.24 8.05 1upiA1 VAL 180 HA -0.00 0.06 0.38 -0.75 4.13 3.82 1upiA1 VAL 180 HB 0.07 0.02 0.05 -0.04 2.12 2.22 1upiA1 VAL 180 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.88 1upiA1 VAL 180 HG23 0.13 0.07 -0.09 -0.04 0.95 1.02 1upiA1 ARG 181 H -0.21 0.68 -0.02 -0.55 8.46 8.35 1upiA1 ARG 181 HA -0.11 -0.03 0.40 -0.75 4.34 3.85 1upiA1 ARG 181 HB2 -0.44 0.11 0.14 -0.04 1.90 1.67 1upiA1 ARG 181 HB3 -0.16 0.03 -0.04 -0.04 1.80 1.59 1upiA1 ARG 181 HG2 -0.09 -0.02 0.07 -0.04 1.67 1.60 1upiA1 ARG 181 HG3 -0.15 -0.01 -0.01 -0.04 1.67 1.46 1upiA1 ARG 181 HD2 -0.08 0.01 -0.09 -0.04 3.22 3.02 1upiA1 ARG 181 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.04 1upiA1 ALA 182 H -0.07 0.56 -0.22 -0.55 8.40 8.13 1upiA1 ALA 182 HA -0.04 0.04 0.47 -0.75 4.34 4.05 1upiA1 ALA 182 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1upiA1 SER 183 H -0.03 0.36 -0.38 -0.55 8.46 7.87 1upiA1 SER 183 HA -0.01 0.08 0.63 -0.75 4.49 4.43 1upiA1 SER 183 HB2 -0.03 0.07 0.17 -0.04 3.95 4.12 1upiA1 SER 183 HB3 -0.02 -0.04 0.15 -0.04 3.93 3.97 1upiA1 GLY 184 H -0.03 0.39 -0.43 -0.55 8.43 7.82 1upiA1 GLY 184 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 1upiA1 GLY 184 HA3 -0.00 0.02 0.42 -0.51 4.01 3.94 1upiA1 LEU 185 H -0.01 0.24 -0.28 -0.55 8.37 7.77 1upiA1 LEU 185 HA 0.05 0.21 0.71 -0.75 4.35 4.56 1upiA1 LEU 185 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.52 1upiA1 LEU 185 HB3 -0.11 -0.04 0.01 -0.04 1.64 1.45 1upiA1 LEU 185 HG -0.05 0.15 -0.17 -0.04 1.64 1.52 1upiA1 LEU 185 HD13 -0.38 -0.02 -0.03 -0.04 0.93 0.46 1upiA1 LEU 185 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1upiA1 LEU 186 H 0.01 0.05 -0.17 -0.55 8.37 7.71 1upiA1 LEU 186 HA -0.15 0.10 0.48 -0.75 4.35 4.03 1upiA1 LEU 186 HB2 0.01 -0.09 0.05 -0.04 1.64 1.56 1upiA1 LEU 186 HB3 0.04 0.35 0.12 -0.04 1.64 2.10 1upiA1 LEU 186 HG -0.05 -0.08 -0.21 -0.04 1.64 1.26 1upiA1 LEU 186 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1upiA1 LEU 186 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.61 1upiA1 PRO 187 HA 0.07 0.04 0.53 -0.51 4.44 4.58 1upiA1 PRO 187 HB2 0.09 0.02 -0.04 -0.04 2.28 2.30 1upiA1 PRO 187 HB3 0.08 -0.04 0.09 -0.04 2.02 2.11 1upiA1 PRO 187 HG2 0.05 0.07 0.04 -0.04 2.03 2.16 1upiA1 PRO 187 HG3 0.19 0.05 0.06 -0.04 2.03 2.28 1upiA1 PRO 187 HD2 -0.17 0.19 0.13 -0.04 3.68 3.79 1upiA1 PRO 187 HD3 -0.34 0.18 0.19 -0.04 3.65 3.64 1upiA1 ARG 188 H 0.06 0.15 0.18 -0.55 8.46 8.30 1upiA1 ARG 188 HA 0.09 0.23 0.97 -0.75 4.34 4.88 1upiA1 ARG 188 HB2 0.05 -0.07 0.19 -0.04 1.90 2.02 1upiA1 ARG 188 HB3 0.07 -0.08 0.06 -0.04 1.80 1.81 1upiA1 ARG 188 HG2 0.03 0.13 -0.06 -0.04 1.67 1.74 1upiA1 ARG 188 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 1upiA1 ARG 188 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 1upiA1 ARG 188 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1upiA1 TRP 189 H 0.30 0.49 -0.08 -0.55 7.97 8.14 1upiA1 TRP 189 HA 0.05 0.06 0.37 -0.75 4.62 4.35 1upiA1 TRP 189 HB2 0.05 0.02 -0.13 -0.04 3.23 3.13 1upiA1 TRP 189 HB3 0.01 0.09 -0.12 -0.04 3.23 3.17 1upiA1 TRP 189 HD1 0.02 -0.02 -0.21 -0.04 7.22 6.97 1upiA1 TRP 189 HE1 0.03 0.02 -0.06 -0.04 10.20 10.14 1upiA1 TRP 189 HE3 0.07 -0.00 -0.02 -0.04 7.59 7.60 1upiA1 TRP 189 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.44 1upiA1 TRP 189 HZ3 0.06 0.10 -0.07 -0.04 7.13 7.18 1upiA1 TRP 189 HH2 0.04 0.03 -0.04 -0.04 7.19 7.19 1upiA1 GLU 190 H 0.19 0.17 -0.18 -0.55 8.60 8.23 1upiA1 GLU 190 HA -0.17 0.07 0.49 -0.75 4.29 3.93 1upiA1 GLU 190 HB2 0.16 0.01 0.06 -0.04 2.09 2.28 1upiA1 GLU 190 HB3 0.05 0.03 0.04 -0.04 1.99 2.07 1upiA1 GLU 190 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 1upiA1 GLU 190 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 1upiA1 GLN 191 H 0.01 0.11 -0.20 -0.55 8.47 7.85 1upiA1 GLN 191 HA 0.00 0.09 0.57 -0.75 4.36 4.26 1upiA1 GLN 191 HB2 0.02 0.03 0.12 -0.04 2.15 2.28 1upiA1 GLN 191 HB3 0.03 0.00 0.01 -0.04 2.02 2.02 1upiA1 GLN 191 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 1upiA1 GLN 191 HG3 0.02 -0.05 -0.05 -0.04 2.39 2.27 1upiA1 GLN 191 HE21 0.03 0.04 0.01 -0.04 6.97 7.01 1upiA1 GLN 191 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.61 1upiA1 THR 192 H -0.02 0.59 -0.04 -0.55 8.28 8.27 1upiA1 THR 192 HA 0.03 0.02 0.40 -0.75 4.39 4.09 1upiA1 THR 192 HB 0.05 0.08 -0.06 -0.04 4.32 4.34 1upiA1 THR 192 HG23 0.05 0.02 -0.13 -0.04 1.22 1.13 1upiA1 GLN 193 H -0.34 0.67 -0.10 -0.55 8.47 8.17 1upiA1 GLN 193 HA -0.25 0.04 0.39 -0.75 4.36 3.79 1upiA1 GLN 193 HB2 -0.58 0.11 0.12 -0.04 2.15 1.76 1upiA1 GLN 193 HB3 -0.40 -0.03 -0.02 -0.04 2.02 1.54 1upiA1 GLN 193 HG2 -1.64 0.00 0.03 -0.04 2.40 0.75 1upiA1 GLN 193 HG3 -2.19 -0.06 -0.05 -0.04 2.39 0.06 1upiA1 GLN 193 HE21 -0.12 0.02 -0.06 -0.04 6.97 6.77 1upiA1 GLN 193 HE22 -0.38 -0.02 -0.12 -0.04 7.69 7.14 1upiA1 ARG 194 H -0.11 0.44 -0.21 -0.55 8.46 8.03 1upiA1 ARG 194 HA -0.05 0.04 0.48 -0.75 4.34 4.06 1upiA1 ARG 194 HB2 -0.00 0.04 0.19 -0.04 1.90 2.09 1upiA1 ARG 194 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 1upiA1 ARG 194 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.60 1upiA1 ARG 194 HG3 -0.06 0.15 0.10 -0.04 1.67 1.82 1upiA1 ARG 194 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.12 1upiA1 ARG 194 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1upiA1 PHE 195 H 0.14 0.61 -0.14 -0.55 8.34 8.40 1upiA1 PHE 195 HA -0.03 0.01 0.51 -0.75 4.62 4.36 1upiA1 PHE 195 HB2 -0.01 -0.01 0.12 -0.04 3.15 3.20 1upiA1 PHE 195 HB3 -0.02 0.08 0.17 -0.04 3.06 3.25 1upiA1 PHE 195 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 1upiA1 PHE 195 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 1upiA1 PHE 195 HZ 0.00 0.03 0.06 -0.04 7.32 7.37 1upiA1 ILE 196 H 0.11 0.53 -0.15 -0.55 8.25 8.20 1upiA1 ILE 196 HA -0.08 0.02 0.48 -0.75 4.18 3.85 1upiA1 ILE 196 HB 0.05 0.10 0.15 -0.04 1.89 2.15 1upiA1 ILE 196 HG12 0.24 -0.06 0.04 -0.04 1.49 1.68 1upiA1 ILE 196 HG13 0.26 0.04 0.07 -0.04 1.21 1.53 1upiA1 ILE 196 HG23 0.18 -0.01 -0.05 -0.04 0.93 1.01 1upiA1 ILE 196 HD13 0.17 -0.04 -0.02 -0.04 0.88 0.95 1upiA1 GLY 197 H -0.04 0.32 -0.28 -0.55 8.43 7.88 1upiA1 GLY 197 HA2 -0.02 0.06 0.46 -0.51 4.01 3.99 1upiA1 GLY 197 HA3 -0.04 -0.00 0.32 -0.51 4.01 3.78 1upiA1 GLU 198 H -0.13 0.39 -0.18 -0.55 8.60 8.14 1upiA1 GLU 198 HA -0.09 0.04 0.44 -0.75 4.29 3.93 1upiA1 GLU 198 HB2 -0.13 -0.07 0.09 -0.04 2.09 1.95 1upiA1 GLU 198 HB3 -0.09 -0.06 0.11 -0.04 1.99 1.91 1upiA1 GLU 198 HG2 -0.16 -0.14 0.06 -0.04 2.34 2.06 1upiA1 GLU 198 HG3 -0.29 0.16 0.28 -0.04 2.34 2.45 1upiA1 MET 199 H -0.29 0.23 -0.35 -0.55 8.47 7.51 1upiA1 MET 199 HA -0.21 -0.01 0.61 -0.75 4.52 4.15 1upiA1 MET 199 HB2 -0.48 0.16 0.08 -0.04 2.15 1.88 1upiA1 MET 199 HB3 -0.46 -0.10 -0.02 -0.04 2.03 1.41 1upiA1 MET 199 HG2 -0.41 -0.07 0.03 -0.04 2.63 2.14 1upiA1 MET 199 HG3 -0.67 0.19 0.08 -0.04 2.56 2.12 1upiA1 MET 199 HE3 -0.16 -0.00 -0.04 -0.04 2.10 1.86 1upiA1 ARG 200 H -0.08 0.20 -0.26 -0.55 8.46 7.77 1upiA1 ARG 200 HA 0.06 0.02 0.36 -0.75 4.34 4.03