============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 23 1.040 8.995 9.584 8.295 -99.200 -91.000 TRP6 23 1.020 10.040 8.578 6.429 -99.200 -91.000 TYR 27 0.840 3.841 8.851 6.193 -99.200 -91.000 TYR 30 0.840 1.565 8.512 1.646 -99.200 -91.000 PHE 41 1.000 17.940 1.833 -5.393 -99.200 -91.000 PHE 42 1.000 14.341 1.738 -12.485 -99.200 -91.000 PHE 51 1.000 18.073 -7.755 -8.866 -99.200 -91.000 PHE 52 1.000 13.097 -1.792 -8.317 -99.200 -91.000 PHE 55 1.000 9.257 0.109 -10.897 -99.200 -91.000 TRP 72 1.040 0.527 -0.870 -4.816 -99.200 -91.000 TRP6 72 1.020 -0.465 0.084 -2.893 -99.200 -91.000 HIS 73 0.900 8.340 -1.449 -5.613 -99.200 -91.000 HIS 105 0.900 12.118 -6.595 0.167 -99.200 -91.000 PHE 109 1.000 8.320 -8.571 -2.643 -99.200 -91.000 TYR 115 0.840 21.685 -3.526 -6.420 -99.200 -91.000 PHE 116 1.000 16.960 -5.277 0.915 -99.200 -91.000 PHE 134 1.000 16.380 8.817 8.075 -99.200 -91.000 TYR 149 0.840 18.227 -11.459 1.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uc3A1 PRO 1 HA 0.03 -0.08 0.18 -0.51 4.44 4.05 1uc3A1 PRO 1 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 1uc3A1 PRO 1 HB3 0.01 0.01 -0.03 -0.04 2.02 1.97 1uc3A1 PRO 1 HG2 0.01 -0.00 0.02 -0.04 2.03 2.01 1uc3A1 PRO 1 HG3 0.02 -0.00 0.02 -0.04 2.03 2.02 1uc3A1 PRO 1 HD2 0.01 -0.00 0.02 -0.04 3.68 3.67 1uc3A1 PRO 1 HD3 0.02 -0.02 0.00 -0.04 3.65 3.61 1uc3A1 ILE 2 H 0.03 0.09 0.06 -0.55 8.25 7.88 1uc3A1 ILE 2 HA 0.00 0.17 0.66 -0.75 4.18 4.26 1uc3A1 ILE 2 HB 0.04 0.00 0.13 -0.04 1.89 2.02 1uc3A1 ILE 2 HG12 0.02 0.09 0.05 -0.04 1.49 1.62 1uc3A1 ILE 2 HG13 0.05 -0.07 0.02 -0.04 1.21 1.18 1uc3A1 ILE 2 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 1uc3A1 ILE 2 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.77 1uc3A1 VAL 3 H -0.01 0.19 0.23 -0.55 8.24 8.10 1uc3A1 VAL 3 HA -0.00 0.19 0.89 -0.75 4.13 4.45 1uc3A1 VAL 3 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 1uc3A1 VAL 3 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.81 1uc3A1 VAL 3 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1uc3A1 ASP 4 H -0.02 0.15 0.05 -0.55 8.40 8.04 1uc3A1 ASP 4 HA -0.03 0.19 0.58 -0.75 4.63 4.61 1uc3A1 ASP 4 HB2 -0.01 0.16 0.04 -0.04 2.71 2.86 1uc3A1 ASP 4 HB3 0.00 -0.08 -0.16 -0.04 2.70 2.42 1uc3A1 SER 5 H -0.02 0.27 -0.03 -0.55 8.46 8.12 1uc3A1 SER 5 HA -0.02 0.16 0.43 -0.75 4.49 4.30 1uc3A1 SER 5 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 1uc3A1 SER 5 HB3 -0.02 0.20 -0.04 -0.04 3.93 4.03 1uc3A1 GLY 6 H -0.02 0.14 0.12 -0.55 8.43 8.13 1uc3A1 GLY 6 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1uc3A1 GLY 6 HA3 -0.01 0.11 0.63 -0.51 4.01 4.23 1uc3A1 SER 7 H -0.01 0.16 0.19 -0.55 8.46 8.25 1uc3A1 SER 7 HA -0.02 0.23 0.87 -0.75 4.49 4.82 1uc3A1 SER 7 HB2 -0.02 0.00 -0.12 -0.04 3.95 3.78 1uc3A1 SER 7 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 1uc3A1 VAL 8 H -0.03 0.25 0.05 -0.55 8.24 7.96 1uc3A1 VAL 8 HA -0.02 0.10 0.81 -0.75 4.13 4.27 1uc3A1 VAL 8 HB -0.03 0.05 0.01 -0.04 2.12 2.11 1uc3A1 VAL 8 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 1uc3A1 VAL 8 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.81 1uc3A1 ALA 9 H -0.02 0.09 0.09 -0.55 8.40 8.01 1uc3A1 ALA 9 HA -0.02 0.03 0.38 -0.75 4.34 3.97 1uc3A1 ALA 9 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1uc3A1 PRO 10 HA -0.03 0.09 0.40 -0.51 4.44 4.39 1uc3A1 PRO 10 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.14 1uc3A1 PRO 10 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1uc3A1 PRO 10 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 1uc3A1 PRO 10 HG3 -0.02 0.08 0.10 -0.04 2.03 2.14 1uc3A1 PRO 10 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 1uc3A1 PRO 10 HD3 -0.02 0.11 0.21 -0.04 3.65 3.91 1uc3A1 LEU 11 H -0.03 0.15 0.14 -0.55 8.37 8.08 1uc3A1 LEU 11 HA -0.02 0.09 0.69 -0.75 4.35 4.35 1uc3A1 LEU 11 HB2 -0.04 0.02 0.16 -0.04 1.64 1.75 1uc3A1 LEU 11 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 1uc3A1 LEU 11 HG -0.05 0.01 0.00 -0.04 1.64 1.56 1uc3A1 LEU 11 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 1uc3A1 LEU 11 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 1uc3A1 SER 12 H -0.01 0.12 0.16 -0.55 8.46 8.19 1uc3A1 SER 12 HA -0.01 0.16 0.40 -0.75 4.49 4.29 1uc3A1 SER 12 HB2 -0.00 0.05 0.15 -0.04 3.95 4.11 1uc3A1 SER 12 HB3 -0.00 0.15 0.14 -0.04 3.93 4.18 1uc3A1 ALA 13 H -0.00 0.19 0.18 -0.55 8.40 8.22 1uc3A1 ALA 13 HA -0.00 0.14 0.40 -0.75 4.34 4.12 1uc3A1 ALA 13 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1uc3A1 ALA 14 H 0.00 0.06 -0.14 -0.55 8.40 7.77 1uc3A1 ALA 14 HA 0.01 0.11 0.35 -0.75 4.34 4.06 1uc3A1 ALA 14 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1uc3A1 GLU 15 H 0.01 0.03 -0.26 -0.55 8.60 7.83 1uc3A1 GLU 15 HA 0.03 0.02 0.37 -0.75 4.29 3.95 1uc3A1 GLU 15 HB2 0.00 0.13 0.09 -0.04 2.09 2.27 1uc3A1 GLU 15 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1uc3A1 GLU 15 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1uc3A1 GLU 15 HG3 0.01 -0.09 0.09 -0.04 2.34 2.30 1uc3A1 LYS 16 H 0.00 0.54 -0.20 -0.55 8.42 8.21 1uc3A1 LYS 16 HA 0.00 -0.00 0.31 -0.75 4.32 3.87 1uc3A1 LYS 16 HB2 -0.00 0.10 0.12 -0.04 1.87 2.05 1uc3A1 LYS 16 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1uc3A1 LYS 16 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.33 1uc3A1 LYS 16 HG3 -0.01 0.18 -0.09 -0.04 1.46 1.49 1uc3A1 LYS 16 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.50 1uc3A1 LYS 16 HD3 -0.02 -0.05 -0.12 -0.04 1.68 1.44 1uc3A1 LYS 16 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 1uc3A1 LYS 16 HE3 -0.02 0.33 -0.07 -0.04 2.99 3.19 1uc3A1 THR 17 H 0.02 0.48 -0.14 -0.55 8.28 8.08 1uc3A1 THR 17 HA 0.03 0.01 0.36 -0.75 4.39 4.04 1uc3A1 THR 17 HB 0.02 0.12 0.14 -0.04 4.32 4.56 1uc3A1 THR 17 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 1uc3A1 LYS 18 H 0.04 0.44 -0.15 -0.55 8.42 8.20 1uc3A1 LYS 18 HA 0.05 0.02 0.41 -0.75 4.32 4.05 1uc3A1 LYS 18 HB2 0.04 0.07 0.16 -0.04 1.87 2.09 1uc3A1 LYS 18 HB3 0.06 0.00 0.11 -0.04 1.79 1.92 1uc3A1 LYS 18 HG2 0.04 0.01 0.05 -0.04 1.46 1.52 1uc3A1 LYS 18 HG3 0.04 -0.06 0.01 -0.04 1.46 1.42 1uc3A1 LYS 18 HD2 0.06 -0.04 -0.15 -0.04 1.69 1.52 1uc3A1 LYS 18 HD3 0.05 -0.05 0.06 -0.04 1.68 1.70 1uc3A1 LYS 18 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1uc3A1 LYS 18 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1uc3A1 ILE 19 H 0.08 0.60 -0.08 -0.55 8.25 8.30 1uc3A1 ILE 19 HA 0.22 -0.04 0.37 -0.75 4.18 3.97 1uc3A1 ILE 19 HB 0.06 0.22 0.17 -0.04 1.89 2.31 1uc3A1 ILE 19 HG12 0.29 -0.10 -0.08 -0.04 1.49 1.56 1uc3A1 ILE 19 HG13 0.11 0.10 -0.07 -0.04 1.21 1.30 1uc3A1 ILE 19 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.90 1uc3A1 ILE 19 HD13 -0.02 0.01 -0.22 -0.04 0.88 0.60 1uc3A1 ARG 20 H 0.08 0.54 -0.13 -0.55 8.46 8.41 1uc3A1 ARG 20 HA 0.16 -0.02 0.38 -0.75 4.34 4.11 1uc3A1 ARG 20 HB2 0.06 0.15 0.12 -0.04 1.90 2.19 1uc3A1 ARG 20 HB3 0.08 -0.05 0.04 -0.04 1.80 1.83 1uc3A1 ARG 20 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1uc3A1 ARG 20 HG3 0.03 0.23 0.04 -0.04 1.67 1.93 1uc3A1 ARG 20 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.17 1uc3A1 ARG 20 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1uc3A1 SER 21 H 0.09 0.43 -0.22 -0.55 8.46 8.21 1uc3A1 SER 21 HA 0.07 0.00 0.46 -0.75 4.49 4.27 1uc3A1 SER 21 HB2 0.05 0.11 0.20 -0.04 3.95 4.27 1uc3A1 SER 21 HB3 0.04 -0.06 0.07 -0.04 3.93 3.94 1uc3A1 ALA 22 H 0.10 0.50 0.01 -0.55 8.40 8.47 1uc3A1 ALA 22 HA 0.02 0.06 0.54 -0.75 4.34 4.22 1uc3A1 ALA 22 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1uc3A1 TRP 23 H 0.31 0.58 -0.06 -0.55 7.97 8.25 1uc3A1 TRP 23 HA 0.03 0.03 0.47 -0.75 4.62 4.40 1uc3A1 TRP 23 HB2 0.15 -0.01 0.08 -0.04 3.23 3.41 1uc3A1 TRP 23 HB3 0.07 0.07 0.09 -0.04 3.23 3.42 1uc3A1 TRP 23 HD1 -0.01 0.05 -0.18 -0.04 7.22 7.04 1uc3A1 TRP 23 HE1 -0.30 -0.02 -0.02 -0.04 10.20 9.81 1uc3A1 TRP 23 HE3 0.18 0.02 -0.04 -0.04 7.59 7.72 1uc3A1 TRP 23 HZ2 0.21 0.04 -0.03 -0.04 7.44 7.61 1uc3A1 TRP 23 HZ3 0.22 0.02 -0.07 -0.04 7.13 7.25 1uc3A1 TRP 23 HH2 0.14 0.03 -0.03 -0.04 7.19 7.29 1uc3A1 ALA 24 H 0.18 0.48 -0.18 -0.55 8.40 8.33 1uc3A1 ALA 24 HA 0.09 -0.06 0.36 -0.75 4.34 3.97 1uc3A1 ALA 24 HB3 0.08 0.05 0.12 -0.04 1.41 1.62 1uc3A1 PRO 25 HA -0.04 0.00 0.40 -0.51 4.44 4.28 1uc3A1 PRO 25 HB2 -0.07 0.09 0.06 -0.04 2.28 2.33 1uc3A1 PRO 25 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.98 1uc3A1 PRO 25 HG2 -0.01 0.07 0.12 -0.04 2.03 2.17 1uc3A1 PRO 25 HG3 -0.01 -0.05 0.09 -0.04 2.03 2.02 1uc3A1 PRO 25 HD2 -0.01 0.36 -0.31 -0.04 3.68 3.68 1uc3A1 PRO 25 HD3 0.03 0.20 0.11 -0.04 3.65 3.95 1uc3A1 VAL 26 H -0.20 0.34 -0.25 -0.55 8.24 7.58 1uc3A1 VAL 26 HA -0.20 0.02 0.36 -0.75 4.13 3.55 1uc3A1 VAL 26 HB -0.71 0.09 0.14 -0.04 2.12 1.60 1uc3A1 VAL 26 HG13 -0.34 -0.04 -0.15 -0.04 0.97 0.41 1uc3A1 VAL 26 HG23 -0.16 0.05 0.07 -0.04 0.95 0.86 1uc3A1 TYR 27 H -0.57 0.76 -0.00 -0.55 8.29 7.92 1uc3A1 TYR 27 HA -0.30 -0.03 0.41 -0.75 4.56 3.89 1uc3A1 TYR 27 HB2 -1.07 0.01 0.05 -0.04 3.06 2.01 1uc3A1 TYR 27 HB3 -0.24 0.10 0.07 -0.04 2.98 2.87 1uc3A1 TYR 27 HD2 0.20 0.04 -0.11 -0.04 7.15 7.24 1uc3A1 TYR 27 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1uc3A1 SER 28 H -0.05 0.73 -0.11 -0.55 8.46 8.50 1uc3A1 SER 28 HA 0.00 -0.03 0.37 -0.75 4.49 4.07 1uc3A1 SER 28 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 1uc3A1 SER 28 HB3 -0.05 0.19 0.08 -0.04 3.93 4.12 1uc3A1 ASN 29 H -0.17 0.35 -1.02 -0.55 8.53 7.14 1uc3A1 ASN 29 HA -0.22 0.09 0.79 -0.75 4.76 4.66 1uc3A1 ASN 29 HB2 -0.11 0.06 -0.08 -0.04 2.88 2.71 1uc3A1 ASN 29 HB3 -0.13 0.11 0.16 -0.04 2.79 2.89 1uc3A1 ASN 29 HD21 -0.10 -0.03 0.06 -0.04 7.03 6.92 1uc3A1 ASN 29 HD22 -0.13 0.12 0.11 -0.04 7.74 7.80 1uc3A1 TYR 30 H -0.31 0.61 -0.00 -0.55 8.29 8.04 1uc3A1 TYR 30 HA -0.20 0.06 0.42 -0.75 4.56 4.08 1uc3A1 TYR 30 HB2 -0.16 -0.07 0.07 -0.04 3.06 2.86 1uc3A1 TYR 30 HB3 -0.72 0.18 0.23 -0.04 2.98 2.63 1uc3A1 TYR 30 HD2 -0.49 0.10 -0.15 -0.04 7.15 6.57 1uc3A1 TYR 30 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.75 1uc3A1 GLU 31 H -0.71 0.15 -0.19 -0.55 8.60 7.30 1uc3A1 GLU 31 HA -0.00 0.06 0.36 -0.75 4.29 3.95 1uc3A1 GLU 31 HB2 -0.27 -0.02 0.06 -0.04 2.09 1.82 1uc3A1 GLU 31 HB3 -0.11 0.04 -0.04 -0.04 1.99 1.85 1uc3A1 GLU 31 HG2 -0.15 0.03 0.02 -0.04 2.34 2.20 1uc3A1 GLU 31 HG3 -0.10 0.01 0.03 -0.04 2.34 2.24 1uc3A1 THR 32 H -0.14 0.18 -0.22 -0.55 8.28 7.55 1uc3A1 THR 32 HA -0.04 0.09 0.63 -0.75 4.39 4.32 1uc3A1 THR 32 HB -0.09 0.12 0.17 -0.04 4.32 4.48 1uc3A1 THR 32 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.05 1uc3A1 SER 33 H -0.08 0.76 0.16 -0.55 8.46 8.75 1uc3A1 SER 33 HA -0.04 -0.00 0.35 -0.75 4.49 4.04 1uc3A1 SER 33 HB2 -0.08 -0.05 0.04 -0.04 3.95 3.81 1uc3A1 SER 33 HB3 -0.10 -0.06 -0.06 -0.04 3.93 3.67 1uc3A1 GLY 34 H 0.03 0.69 -0.15 -0.55 8.43 8.46 1uc3A1 GLY 34 HA2 0.08 -0.01 0.35 -0.51 4.01 3.91 1uc3A1 GLY 34 HA3 0.09 0.11 0.18 -0.51 4.01 3.87 1uc3A1 VAL 35 H 0.02 0.32 -0.32 -0.55 8.24 7.71 1uc3A1 VAL 35 HA 0.02 0.01 0.40 -0.75 4.13 3.81 1uc3A1 VAL 35 HB -0.01 0.09 0.28 -0.04 2.12 2.45 1uc3A1 VAL 35 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1uc3A1 VAL 35 HG23 0.01 0.06 0.13 -0.04 0.95 1.11 1uc3A1 ASP 36 H -0.00 0.55 0.06 -0.55 8.40 8.46 1uc3A1 ASP 36 HA 0.01 -0.06 0.31 -0.75 4.63 4.14 1uc3A1 ASP 36 HB2 -0.00 0.12 0.08 -0.04 2.71 2.86 1uc3A1 ASP 36 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.62 1uc3A1 ILE 37 H 0.04 0.55 -0.40 -0.55 8.25 7.88 1uc3A1 ILE 37 HA 0.07 0.01 0.44 -0.75 4.18 3.95 1uc3A1 ILE 37 HB 0.07 0.12 0.14 -0.04 1.89 2.19 1uc3A1 ILE 37 HG12 0.06 0.04 0.05 -0.04 1.49 1.60 1uc3A1 ILE 37 HG13 0.03 0.08 0.06 -0.04 1.21 1.35 1uc3A1 ILE 37 HG23 0.10 -0.02 -0.26 -0.04 0.93 0.71 1uc3A1 ILE 37 HD13 0.09 -0.04 -0.06 -0.04 0.88 0.82 1uc3A1 LEU 38 H 0.06 0.70 0.09 -0.55 8.37 8.67 1uc3A1 LEU 38 HA 0.14 -0.02 0.41 -0.75 4.35 4.12 1uc3A1 LEU 38 HB2 0.04 0.02 0.17 -0.04 1.64 1.83 1uc3A1 LEU 38 HB3 0.03 0.08 0.23 -0.04 1.64 1.94 1uc3A1 LEU 38 HG 0.01 -0.05 -0.23 -0.04 1.64 1.34 1uc3A1 LEU 38 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 1uc3A1 LEU 38 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 1uc3A1 VAL 39 H 0.04 0.85 -0.04 -0.55 8.24 8.53 1uc3A1 VAL 39 HA 0.05 -0.01 0.32 -0.75 4.13 3.74 1uc3A1 VAL 39 HB 0.02 0.09 -0.02 -0.04 2.12 2.17 1uc3A1 VAL 39 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.83 1uc3A1 VAL 39 HG23 -0.05 0.05 -0.11 -0.04 0.95 0.80 1uc3A1 LYS 40 H 0.08 0.57 -0.24 -0.55 8.42 8.27 1uc3A1 LYS 40 HA 0.04 -0.05 0.40 -0.75 4.32 3.96 1uc3A1 LYS 40 HB2 0.05 0.06 0.15 -0.04 1.87 2.10 1uc3A1 LYS 40 HB3 0.10 0.14 0.18 -0.04 1.79 2.16 1uc3A1 LYS 40 HG2 0.06 -0.02 -0.17 -0.04 1.46 1.29 1uc3A1 LYS 40 HG3 0.03 -0.07 0.03 -0.04 1.46 1.41 1uc3A1 LYS 40 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.68 1uc3A1 LYS 40 HD3 0.06 0.04 -0.01 -0.04 1.68 1.73 1uc3A1 LYS 40 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1uc3A1 LYS 40 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1uc3A1 PHE 41 H 0.24 0.61 -0.10 -0.55 8.34 8.54 1uc3A1 PHE 41 HA 0.05 -0.03 0.32 -0.75 4.62 4.20 1uc3A1 PHE 41 HB2 0.07 -0.03 0.10 -0.04 3.15 3.25 1uc3A1 PHE 41 HB3 0.07 0.17 0.19 -0.04 3.06 3.44 1uc3A1 PHE 41 HD2 0.08 0.04 -0.16 -0.04 7.28 7.19 1uc3A1 PHE 41 HE2 0.21 -0.03 -0.08 -0.04 7.38 7.43 1uc3A1 PHE 41 HZ 0.06 -0.07 -0.01 -0.04 7.32 7.26 1uc3A1 PHE 42 H 0.23 0.64 -0.20 -0.55 8.34 8.46 1uc3A1 PHE 42 HA -0.39 0.02 0.28 -0.75 4.62 3.78 1uc3A1 PHE 42 HB2 -0.12 0.06 0.06 -0.04 3.15 3.11 1uc3A1 PHE 42 HB3 -0.09 0.03 0.17 -0.04 3.06 3.13 1uc3A1 PHE 42 HD2 -0.33 -0.01 -0.09 -0.04 7.28 6.81 1uc3A1 PHE 42 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.27 1uc3A1 PHE 42 HZ 0.09 0.05 -0.03 -0.04 7.32 7.39 1uc3A1 THR 43 H 0.07 0.59 0.01 -0.55 8.28 8.40 1uc3A1 THR 43 HA -0.25 0.01 0.31 -0.75 4.39 3.71 1uc3A1 THR 43 HB -0.05 -0.09 0.05 -0.04 4.32 4.20 1uc3A1 THR 43 HG23 0.07 0.06 0.05 -0.04 1.22 1.36 1uc3A1 SER 44 H -0.11 0.64 -0.28 -0.55 8.46 8.15 1uc3A1 SER 44 HA -0.09 0.01 0.54 -0.75 4.49 4.19 1uc3A1 SER 44 HB2 -0.04 -0.11 0.09 -0.04 3.95 3.85 1uc3A1 SER 44 HB3 -0.03 -0.09 0.07 -0.04 3.93 3.84 1uc3A1 THR 45 H -0.36 0.57 -0.45 -0.55 8.28 7.49 1uc3A1 THR 45 HA -0.16 0.11 0.91 -0.75 4.39 4.49 1uc3A1 THR 45 HB -0.80 0.17 0.17 -0.04 4.32 3.82 1uc3A1 THR 45 HG23 -0.16 -0.12 -0.01 -0.04 1.22 0.89 1uc3A1 PRO 46 HA -0.31 0.13 0.45 -0.51 4.44 4.20 1uc3A1 PRO 46 HB2 -0.10 -0.03 0.04 -0.04 2.28 2.15 1uc3A1 PRO 46 HB3 -0.14 0.01 0.08 -0.04 2.02 1.93 1uc3A1 PRO 46 HG2 -0.10 -0.00 0.05 -0.04 2.03 1.94 1uc3A1 PRO 46 HG3 -0.17 0.17 0.05 -0.04 2.03 2.04 1uc3A1 PRO 46 HD2 -0.10 0.02 0.13 -0.04 3.68 3.69 1uc3A1 PRO 46 HD3 -0.15 0.29 -0.44 -0.04 3.65 3.31 1uc3A1 ALA 47 H -0.08 0.15 -0.19 -0.55 8.40 7.73 1uc3A1 ALA 47 HA -0.02 0.08 0.42 -0.75 4.34 4.06 1uc3A1 ALA 47 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 1uc3A1 ALA 48 H -0.31 0.39 -0.43 -0.55 8.40 7.50 1uc3A1 ALA 48 HA 0.02 0.13 0.76 -0.75 4.34 4.50 1uc3A1 ALA 48 HB3 -1.05 0.03 0.07 -0.04 1.41 0.42 1uc3A1 GLN 49 H -0.13 0.43 -0.32 -0.55 8.47 7.90 1uc3A1 GLN 49 HA 0.32 0.15 0.66 -0.75 4.36 4.74 1uc3A1 GLN 49 HB2 -0.18 0.08 0.10 -0.04 2.15 2.12 1uc3A1 GLN 49 HB3 -0.08 -0.04 0.03 -0.04 2.02 1.89 1uc3A1 GLN 49 HG2 -1.78 -0.03 -0.08 -0.04 2.40 0.48 1uc3A1 GLN 49 HG3 -0.56 0.10 0.06 -0.04 2.39 1.95 1uc3A1 GLN 49 HE21 -0.46 -0.05 -0.04 -0.04 6.97 6.38 1uc3A1 GLN 49 HE22 -0.74 0.36 -0.26 -0.04 7.69 7.00 1uc3A1 GLU 50 H -0.13 0.21 -0.10 -0.55 8.60 8.03 1uc3A1 GLU 50 HA -0.03 0.07 0.36 -0.75 4.29 3.94 1uc3A1 GLU 50 HB2 -0.23 0.01 0.12 -0.04 2.09 1.95 1uc3A1 GLU 50 HB3 -0.18 -0.01 0.10 -0.04 1.99 1.86 1uc3A1 GLU 50 HG2 -0.59 0.09 0.04 -0.04 2.34 1.84 1uc3A1 GLU 50 HG3 -1.39 0.06 -0.28 -0.04 2.34 0.68 1uc3A1 PHE 51 H 0.14 0.15 -0.80 -0.55 8.34 7.27 1uc3A1 PHE 51 HA -0.01 0.22 0.67 -0.75 4.62 4.74 1uc3A1 PHE 51 HB2 -0.04 0.11 0.01 -0.04 3.15 3.19 1uc3A1 PHE 51 HB3 -0.15 0.03 0.15 -0.04 3.06 3.05 1uc3A1 PHE 51 HD2 0.02 0.13 0.06 -0.04 7.28 7.44 1uc3A1 PHE 51 HE2 0.17 0.08 0.05 -0.04 7.38 7.63 1uc3A1 PHE 51 HZ 0.12 -0.01 0.03 -0.04 7.32 7.41 1uc3A1 PHE 52 H 0.29 0.38 -0.49 -0.55 8.34 7.97 1uc3A1 PHE 52 HA -0.19 0.19 0.84 -0.75 4.62 4.70 1uc3A1 PHE 52 HB2 -0.13 0.13 0.16 -0.04 3.15 3.27 1uc3A1 PHE 52 HB3 -1.39 -0.12 0.09 -0.04 3.06 1.59 1uc3A1 PHE 52 HD2 -0.43 -0.03 -0.05 -0.04 7.28 6.72 1uc3A1 PHE 52 HE2 -0.06 0.05 -0.03 -0.04 7.38 7.30 1uc3A1 PHE 52 HZ 0.19 -0.04 -0.06 -0.04 7.32 7.36 1uc3A1 PRO 53 HA 0.08 0.06 0.40 -0.51 4.44 4.47 1uc3A1 PRO 53 HB2 0.03 -0.04 0.06 -0.04 2.28 2.29 1uc3A1 PRO 53 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1uc3A1 PRO 53 HG2 0.02 0.09 0.03 -0.04 2.03 2.14 1uc3A1 PRO 53 HG3 0.03 0.11 0.04 -0.04 2.03 2.17 1uc3A1 PRO 53 HD2 -0.07 0.10 0.02 -0.04 3.68 3.70 1uc3A1 PRO 53 HD3 -0.01 0.17 -0.75 -0.04 3.65 3.02 1uc3A1 LYS 54 H 0.06 0.16 -0.22 -0.55 8.42 7.86 1uc3A1 LYS 54 HA 0.14 0.09 0.36 -0.75 4.32 4.16 1uc3A1 LYS 54 HB2 0.25 0.02 -0.06 -0.04 1.87 2.04 1uc3A1 LYS 54 HB3 0.22 -0.06 0.07 -0.04 1.79 1.99 1uc3A1 LYS 54 HG2 0.09 0.02 0.01 -0.04 1.46 1.53 1uc3A1 LYS 54 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 1uc3A1 LYS 54 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 1uc3A1 LYS 54 HD3 0.12 -0.05 0.00 -0.04 1.68 1.72 1uc3A1 LYS 54 HE2 0.06 -0.00 -0.01 -0.04 2.99 2.99 1uc3A1 LYS 54 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1uc3A1 PHE 55 H 0.31 0.59 -0.57 -0.55 8.34 8.11 1uc3A1 PHE 55 HA 0.00 0.03 0.70 -0.75 4.62 4.61 1uc3A1 PHE 55 HB2 0.09 0.31 0.11 -0.04 3.15 3.62 1uc3A1 PHE 55 HB3 -0.16 -0.05 0.01 -0.04 3.06 2.82 1uc3A1 PHE 55 HD2 -0.70 -0.06 -0.41 -0.04 7.28 6.07 1uc3A1 PHE 55 HE2 -0.24 0.03 -0.21 -0.04 7.38 6.93 1uc3A1 PHE 55 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 1uc3A1 LYS 56 H 0.21 0.36 -0.03 -0.55 8.42 8.40 1uc3A1 LYS 56 HA 0.15 -0.04 0.35 -0.75 4.32 4.03 1uc3A1 LYS 56 HB2 0.10 0.07 0.20 -0.04 1.87 2.21 1uc3A1 LYS 56 HB3 0.09 0.01 0.10 -0.04 1.79 1.95 1uc3A1 LYS 56 HG2 0.06 -0.03 -0.14 -0.04 1.46 1.31 1uc3A1 LYS 56 HG3 0.07 -0.07 0.05 -0.04 1.46 1.47 1uc3A1 LYS 56 HD2 0.05 0.03 0.04 -0.04 1.69 1.77 1uc3A1 LYS 56 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 1uc3A1 LYS 56 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1uc3A1 LYS 56 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1uc3A1 GLY 57 H 0.09 0.13 0.09 -0.55 8.43 8.19 1uc3A1 GLY 57 HA2 0.05 -0.04 0.37 -0.51 4.01 3.88 1uc3A1 GLY 57 HA3 0.05 0.18 0.81 -0.51 4.01 4.54 1uc3A1 MET 58 H 0.09 0.71 -0.21 -0.55 8.47 8.51 1uc3A1 MET 58 HA 0.04 0.01 0.80 -0.75 4.52 4.62 1uc3A1 MET 58 HB2 -0.02 0.19 0.07 -0.04 2.15 2.35 1uc3A1 MET 58 HB3 -0.02 -0.19 -0.00 -0.04 2.03 1.77 1uc3A1 MET 58 HG2 -0.01 -0.07 -0.08 -0.04 2.63 2.42 1uc3A1 MET 58 HG3 0.01 0.12 -0.10 -0.04 2.56 2.55 1uc3A1 MET 58 HE3 -0.12 0.04 0.04 -0.04 2.10 2.02 1uc3A1 THR 59 H 0.06 -0.19 0.25 -0.55 8.28 7.85 1uc3A1 THR 59 HA 0.24 0.22 0.63 -0.75 4.39 4.73 1uc3A1 THR 59 HB -0.00 0.01 0.02 -0.04 4.32 4.31 1uc3A1 THR 59 HG23 0.04 0.02 -0.26 -0.04 1.22 0.98 1uc3A1 SER 60 H 0.03 -0.11 0.23 -0.55 8.46 8.07 1uc3A1 SER 60 HA 0.02 0.27 0.84 -0.75 4.49 4.87 1uc3A1 SER 60 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 1uc3A1 SER 60 HB3 0.01 0.11 0.11 -0.04 3.93 4.11 1uc3A1 ALA 61 H 0.01 0.24 0.16 -0.55 8.40 8.26 1uc3A1 ALA 61 HA 0.01 0.09 0.28 -0.75 4.34 3.97 1uc3A1 ALA 61 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 1uc3A1 ASP 62 H -0.01 0.03 -0.29 -0.55 8.40 7.58 1uc3A1 ASP 62 HA -0.02 0.10 0.33 -0.75 4.63 4.29 1uc3A1 ASP 62 HB2 -0.01 -0.08 0.05 -0.04 2.71 2.63 1uc3A1 ASP 62 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.69 1uc3A1 GLN 63 H -0.01 0.05 -0.12 -0.55 8.47 7.85 1uc3A1 GLN 63 HA -0.03 0.07 0.37 -0.75 4.36 4.01 1uc3A1 GLN 63 HB2 -0.01 -0.04 0.21 -0.04 2.15 2.26 1uc3A1 GLN 63 HB3 -0.03 0.07 0.02 -0.04 2.02 2.04 1uc3A1 GLN 63 HG2 -0.01 0.07 0.05 -0.04 2.40 2.47 1uc3A1 GLN 63 HG3 -0.01 -0.08 0.11 -0.04 2.39 2.37 1uc3A1 GLN 63 HE21 0.01 0.16 0.07 -0.04 6.97 7.16 1uc3A1 GLN 63 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1uc3A1 LEU 64 H -0.05 0.33 -0.09 -0.55 8.37 8.01 1uc3A1 LEU 64 HA -0.25 0.00 0.31 -0.75 4.35 3.66 1uc3A1 LEU 64 HB2 -0.08 0.06 0.00 -0.04 1.64 1.58 1uc3A1 LEU 64 HB3 -0.26 0.00 -0.06 -0.04 1.64 1.28 1uc3A1 LEU 64 HG -0.01 0.06 -0.20 -0.04 1.64 1.45 1uc3A1 LEU 64 HD13 0.17 0.00 -0.25 -0.04 0.93 0.81 1uc3A1 LEU 64 HD23 -0.26 0.02 -0.17 -0.04 0.89 0.44 1uc3A1 LYS 65 H -0.06 0.43 -0.26 -0.55 8.42 7.97 1uc3A1 LYS 65 HA -0.07 0.01 0.34 -0.75 4.32 3.85 1uc3A1 LYS 65 HB2 -0.03 0.12 0.06 -0.04 1.87 1.98 1uc3A1 LYS 65 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.71 1uc3A1 LYS 65 HG2 -0.03 -0.07 -0.03 -0.04 1.46 1.28 1uc3A1 LYS 65 HG3 -0.04 0.16 0.06 -0.04 1.46 1.60 1uc3A1 LYS 65 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 1uc3A1 LYS 65 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1uc3A1 LYS 65 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1uc3A1 LYS 65 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1uc3A1 LYS 66 H -0.06 0.57 -0.19 -0.55 8.42 8.20 1uc3A1 LYS 66 HA -0.03 0.08 0.69 -0.75 4.32 4.31 1uc3A1 LYS 66 HB2 -0.03 0.11 0.14 -0.04 1.87 2.04 1uc3A1 LYS 66 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 1uc3A1 LYS 66 HG2 -0.03 0.07 -0.00 -0.04 1.46 1.46 1uc3A1 LYS 66 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 1uc3A1 LYS 66 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.64 1uc3A1 LYS 66 HD3 -0.02 0.05 -0.00 -0.04 1.68 1.67 1uc3A1 LYS 66 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1uc3A1 LYS 66 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1uc3A1 SER 67 H -0.09 0.47 -0.18 -0.55 8.46 8.11 1uc3A1 SER 67 HA -0.04 0.04 0.63 -0.75 4.49 4.36 1uc3A1 SER 67 HB2 -0.12 0.05 0.06 -0.04 3.95 3.90 1uc3A1 SER 67 HB3 -0.21 0.28 0.23 -0.04 3.93 4.19 1uc3A1 ALA 68 H -0.00 0.21 0.24 -0.55 8.40 8.30 1uc3A1 ALA 68 HA 0.04 0.13 0.45 -0.75 4.34 4.21 1uc3A1 ALA 68 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 1uc3A1 ASP 69 H 0.04 0.14 -0.08 -0.55 8.40 7.95 1uc3A1 ASP 69 HA 0.24 0.07 0.42 -0.75 4.63 4.61 1uc3A1 ASP 69 HB2 0.13 0.12 -0.05 -0.04 2.71 2.87 1uc3A1 ASP 69 HB3 0.23 0.02 0.04 -0.04 2.70 2.94 1uc3A1 VAL 70 H -0.10 0.14 -0.38 -0.55 8.24 7.35 1uc3A1 VAL 70 HA -0.14 0.07 0.42 -0.75 4.13 3.73 1uc3A1 VAL 70 HB -0.27 0.34 0.09 -0.04 2.12 2.24 1uc3A1 VAL 70 HG13 -0.43 -0.04 -0.11 -0.04 0.97 0.35 1uc3A1 VAL 70 HG23 -1.17 -0.05 0.01 -0.04 0.95 -0.30 1uc3A1 ARG 71 H 0.05 0.31 -0.30 -0.55 8.46 7.97 1uc3A1 ARG 71 HA 0.07 0.07 0.51 -0.75 4.34 4.23 1uc3A1 ARG 71 HB2 0.12 0.05 0.20 -0.04 1.90 2.23 1uc3A1 ARG 71 HB3 0.11 -0.06 0.04 -0.04 1.80 1.85 1uc3A1 ARG 71 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 1uc3A1 ARG 71 HG3 0.01 0.32 -0.06 -0.04 1.67 1.90 1uc3A1 ARG 71 HD2 0.03 -0.09 0.01 -0.04 3.22 3.13 1uc3A1 ARG 71 HD3 -0.00 0.10 0.02 -0.04 3.22 3.30 1uc3A1 TRP 72 H 0.34 0.74 0.08 -0.55 7.97 8.59 1uc3A1 TRP 72 HA 0.09 0.00 0.37 -0.75 4.62 4.33 1uc3A1 TRP 72 HB2 0.06 0.02 0.12 -0.04 3.23 3.39 1uc3A1 TRP 72 HB3 0.09 0.05 0.11 -0.04 3.23 3.44 1uc3A1 TRP 72 HD1 0.03 0.02 -0.06 -0.04 7.22 7.16 1uc3A1 TRP 72 HE1 0.02 0.01 -0.04 -0.04 10.20 10.15 1uc3A1 TRP 72 HE3 0.08 -0.01 0.05 -0.04 7.59 7.67 1uc3A1 TRP 72 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.43 1uc3A1 TRP 72 HZ3 0.08 -0.00 -0.02 -0.04 7.13 7.14 1uc3A1 TRP 72 HH2 0.05 0.01 -0.02 -0.04 7.19 7.18 1uc3A1 HIS 73 H 0.32 0.39 -0.46 -0.55 8.41 8.12 1uc3A1 HIS 73 HA -0.20 0.02 0.41 -0.75 4.63 4.10 1uc3A1 HIS 73 HB2 0.23 0.15 0.12 -0.04 3.26 3.71 1uc3A1 HIS 73 HB3 0.32 0.09 0.06 -0.04 3.20 3.63 1uc3A1 HIS 73 HD2 -0.07 -0.02 -0.05 -0.04 6.97 6.79 1uc3A1 HIS 73 HE1 -0.14 -0.00 -0.02 -0.04 7.75 7.55 1uc3A1 ALA 74 H 0.14 0.41 -0.29 -0.55 8.40 8.12 1uc3A1 ALA 74 HA 0.03 0.03 0.44 -0.75 4.34 4.08 1uc3A1 ALA 74 HB3 0.06 0.02 -0.12 -0.04 1.41 1.34 1uc3A1 GLU 75 H 0.08 0.65 -0.09 -0.55 8.60 8.70 1uc3A1 GLU 75 HA 0.14 0.01 0.39 -0.75 4.29 4.08 1uc3A1 GLU 75 HB2 0.10 0.13 0.11 -0.04 2.09 2.40 1uc3A1 GLU 75 HB3 0.16 -0.06 -0.01 -0.04 1.99 2.04 1uc3A1 GLU 75 HG2 0.41 -0.09 -0.02 -0.04 2.34 2.59 1uc3A1 GLU 75 HG3 0.20 0.02 0.02 -0.04 2.34 2.55 1uc3A1 ARG 76 H -0.25 0.41 -0.32 -0.55 8.46 7.75 1uc3A1 ARG 76 HA -0.21 0.02 0.50 -0.75 4.34 3.90 1uc3A1 ARG 76 HB2 -0.32 0.14 0.12 -0.04 1.90 1.80 1uc3A1 ARG 76 HB3 -0.24 -0.04 -0.01 -0.04 1.80 1.48 1uc3A1 ARG 76 HG2 -0.65 -0.05 -0.00 -0.04 1.67 0.93 1uc3A1 ARG 76 HG3 -1.22 -0.06 -0.01 -0.04 1.67 0.34 1uc3A1 ARG 76 HD2 -3.24 -0.08 -0.04 -0.04 3.22 -0.19 1uc3A1 ARG 76 HD3 -1.41 0.31 -0.07 -0.04 3.22 2.01 1uc3A1 ILE 77 H 0.01 0.51 -0.10 -0.55 8.25 8.11 1uc3A1 ILE 77 HA 0.06 0.03 0.38 -0.75 4.18 3.90 1uc3A1 ILE 77 HB 0.05 0.09 0.16 -0.04 1.89 2.15 1uc3A1 ILE 77 HG12 0.13 -0.07 0.03 -0.04 1.49 1.54 1uc3A1 ILE 77 HG13 0.12 0.46 0.17 -0.04 1.21 1.92 1uc3A1 ILE 77 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 1uc3A1 ILE 77 HD13 -0.13 -0.02 -0.05 -0.04 0.88 0.64 1uc3A1 ILE 78 H 0.08 0.57 -0.21 -0.55 8.25 8.14 1uc3A1 ILE 78 HA 0.27 0.04 0.40 -0.75 4.18 4.14 1uc3A1 ILE 78 HB 0.16 0.08 0.12 -0.04 1.89 2.21 1uc3A1 ILE 78 HG12 0.15 -0.02 -0.02 -0.04 1.49 1.57 1uc3A1 ILE 78 HG13 0.48 -0.07 -0.11 -0.04 1.21 1.47 1uc3A1 ILE 78 HG23 0.12 0.02 0.05 -0.04 0.93 1.07 1uc3A1 ILE 78 HD13 0.31 0.00 -0.05 -0.04 0.88 1.10 1uc3A1 ASN 79 H 0.05 0.54 -0.15 -0.55 8.53 8.42 1uc3A1 ASN 79 HA 0.23 -0.01 0.48 -0.75 4.76 4.71 1uc3A1 ASN 79 HB2 -0.04 0.16 0.19 -0.04 2.88 3.15 1uc3A1 ASN 79 HB3 0.01 -0.05 0.00 -0.04 2.79 2.71 1uc3A1 ASN 79 HD21 -0.76 -0.11 0.01 -0.04 7.03 6.13 1uc3A1 ASN 79 HD22 -0.17 0.67 0.13 -0.04 7.74 8.33 1uc3A1 ALA 80 H 0.03 0.51 -0.40 -0.55 8.40 7.99 1uc3A1 ALA 80 HA -0.02 0.01 0.42 -0.75 4.34 3.99 1uc3A1 ALA 80 HB3 0.01 0.07 0.07 -0.04 1.41 1.52 1uc3A1 VAL 81 H 0.05 0.35 -0.44 -0.55 8.24 7.66 1uc3A1 VAL 81 HA -0.20 0.06 0.51 -0.75 4.13 3.75 1uc3A1 VAL 81 HB 0.06 0.14 0.07 -0.04 2.12 2.35 1uc3A1 VAL 81 HG13 -0.38 -0.03 -0.04 -0.04 0.97 0.47 1uc3A1 VAL 81 HG23 0.07 0.09 0.02 -0.04 0.95 1.09 1uc3A1 ASN 82 H 0.08 0.42 -0.06 -0.55 8.53 8.43 1uc3A1 ASN 82 HA -0.50 0.01 0.42 -0.75 4.76 3.94 1uc3A1 ASN 82 HB2 0.34 0.04 0.11 -0.04 2.88 3.34 1uc3A1 ASN 82 HB3 -0.01 0.13 0.20 -0.04 2.79 3.06 1uc3A1 ASN 82 HD21 -0.39 -0.01 -0.08 -0.04 7.03 6.51 1uc3A1 ASN 82 HD22 -0.20 0.04 -0.07 -0.04 7.74 7.47 1uc3A1 ASP 83 H -0.09 0.68 -0.16 -0.55 8.40 8.29 1uc3A1 ASP 83 HA -0.11 -0.00 0.26 -0.75 4.63 4.03 1uc3A1 ASP 83 HB2 -0.08 0.13 0.01 -0.04 2.71 2.74 1uc3A1 ASP 83 HB3 -0.07 -0.05 -0.02 -0.04 2.70 2.52 1uc3A1 ALA 84 H -0.21 0.19 -0.78 -0.55 8.40 7.06 1uc3A1 ALA 84 HA -0.16 0.03 0.37 -0.75 4.34 3.83 1uc3A1 ALA 84 HB3 -0.24 0.06 0.08 -0.04 1.41 1.27 1uc3A1 VAL 85 H -0.45 0.59 0.02 -0.55 8.24 7.85 1uc3A1 VAL 85 HA -0.25 -0.02 0.35 -0.75 4.13 3.46 1uc3A1 VAL 85 HB -0.28 -0.07 0.00 -0.04 2.12 1.73 1uc3A1 VAL 85 HG13 -0.85 0.08 0.02 -0.04 0.97 0.18 1uc3A1 VAL 85 HG23 -0.57 0.06 0.02 -0.04 0.95 0.41 1uc3A1 ALA 86 H -0.21 0.73 -0.22 -0.55 8.40 8.15 1uc3A1 ALA 86 HA -0.08 0.01 0.40 -0.75 4.34 3.91 1uc3A1 ALA 86 HB3 -0.09 -0.00 0.05 -0.04 1.41 1.32 1uc3A1 SER 87 H -0.13 0.45 -0.99 -0.55 8.46 7.25 1uc3A1 SER 87 HA -0.06 0.09 0.82 -0.75 4.49 4.58 1uc3A1 SER 87 HB2 -0.09 0.16 0.11 -0.04 3.95 4.09 1uc3A1 SER 87 HB3 -0.06 -0.17 0.19 -0.04 3.93 3.85 1uc3A1 MET 88 H -0.08 0.42 -0.02 -0.55 8.47 8.24 1uc3A1 MET 88 HA -0.09 0.10 0.46 -0.75 4.52 4.24 1uc3A1 MET 88 HB2 -0.06 0.01 0.07 -0.04 2.15 2.12 1uc3A1 MET 88 HB3 -0.07 -0.07 0.10 -0.04 2.03 1.95 1uc3A1 MET 88 HG2 -0.13 -0.02 0.02 -0.04 2.63 2.46 1uc3A1 MET 88 HG3 -0.13 0.28 0.24 -0.04 2.56 2.92 1uc3A1 MET 88 HE3 -0.04 0.07 0.05 -0.04 2.10 2.13 1uc3A1 ASP 89 H -0.05 0.14 -0.39 -0.55 8.40 7.56 1uc3A1 ASP 89 HA -0.03 0.17 0.72 -0.75 4.63 4.74 1uc3A1 ASP 89 HB2 -0.03 0.05 0.02 -0.04 2.71 2.71 1uc3A1 ASP 89 HB3 -0.02 0.00 0.17 -0.04 2.70 2.81 1uc3A1 ASP 90 H -0.05 0.45 -0.67 -0.55 8.40 7.59 1uc3A1 ASP 90 HA -0.03 0.10 0.66 -0.75 4.63 4.60 1uc3A1 ASP 90 HB2 -0.03 0.09 -0.20 -0.04 2.71 2.52 1uc3A1 ASP 90 HB3 -0.04 0.03 0.20 -0.04 2.70 2.86 1uc3A1 THR 91 H -0.04 0.22 0.05 -0.55 8.28 7.96 1uc3A1 THR 91 HA -0.05 0.15 0.45 -0.75 4.39 4.18 1uc3A1 THR 91 HB -0.03 -0.01 0.08 -0.04 4.32 4.32 1uc3A1 THR 91 HG23 -0.04 0.02 0.00 -0.04 1.22 1.15 1uc3A1 GLU 92 H -0.03 0.08 -0.15 -0.55 8.60 7.95 1uc3A1 GLU 92 HA -0.03 0.13 0.45 -0.75 4.29 4.08 1uc3A1 GLU 92 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 1uc3A1 GLU 92 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.95 1uc3A1 GLU 92 HG2 -0.02 0.02 -0.22 -0.04 2.34 2.08 1uc3A1 GLU 92 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1uc3A1 LYS 93 H -0.03 0.08 -0.27 -0.55 8.42 7.64 1uc3A1 LYS 93 HA -0.03 0.08 0.51 -0.75 4.32 4.13 1uc3A1 LYS 93 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 1uc3A1 LYS 93 HB3 -0.04 0.14 0.16 -0.04 1.79 2.01 1uc3A1 LYS 93 HG2 -0.04 0.03 -0.22 -0.04 1.46 1.19 1uc3A1 LYS 93 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 1uc3A1 LYS 93 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.60 1uc3A1 LYS 93 HD3 -0.04 0.04 0.01 -0.04 1.68 1.65 1uc3A1 LYS 93 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.88 1uc3A1 LYS 93 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1uc3A1 MET 94 H -0.05 0.56 0.04 -0.55 8.47 8.47 1uc3A1 MET 94 HA -0.07 0.05 0.38 -0.75 4.52 4.12 1uc3A1 MET 94 HB2 -0.08 0.22 0.14 -0.04 2.15 2.38 1uc3A1 MET 94 HB3 -0.07 -0.03 0.16 -0.04 2.03 2.05 1uc3A1 MET 94 HG2 -0.09 -0.04 -0.23 -0.04 2.63 2.22 1uc3A1 MET 94 HG3 -0.11 -0.01 -0.01 -0.04 2.56 2.40 1uc3A1 MET 94 HE3 -0.13 -0.02 -0.17 -0.04 2.10 1.74 1uc3A1 SER 95 H -0.05 0.52 -0.13 -0.55 8.46 8.25 1uc3A1 SER 95 HA -0.06 0.01 0.34 -0.75 4.49 4.03 1uc3A1 SER 95 HB2 -0.04 0.07 0.12 -0.04 3.95 4.06 1uc3A1 SER 95 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.81 1uc3A1 MET 96 H -0.04 0.36 -0.33 -0.55 8.47 7.92 1uc3A1 MET 96 HA -0.03 0.03 0.41 -0.75 4.52 4.17 1uc3A1 MET 96 HB2 -0.03 0.13 0.18 -0.04 2.15 2.39 1uc3A1 MET 96 HB3 -0.03 -0.05 0.01 -0.04 2.03 1.92 1uc3A1 MET 96 HG2 -0.03 -0.06 0.06 -0.04 2.63 2.56 1uc3A1 MET 96 HG3 -0.03 0.37 0.17 -0.04 2.56 3.03 1uc3A1 MET 96 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 1uc3A1 LYS 97 H -0.04 0.48 -0.10 -0.55 8.42 8.21 1uc3A1 LYS 97 HA -0.03 0.04 0.53 -0.75 4.32 4.11 1uc3A1 LYS 97 HB2 -0.05 0.13 0.14 -0.04 1.87 2.05 1uc3A1 LYS 97 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.70 1uc3A1 LYS 97 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.37 1uc3A1 LYS 97 HG3 -0.03 0.16 0.09 -0.04 1.46 1.64 1uc3A1 LYS 97 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1uc3A1 LYS 97 HD3 -0.04 0.05 -0.05 -0.04 1.68 1.59 1uc3A1 LYS 97 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 1uc3A1 LYS 97 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1uc3A1 LEU 98 H -0.06 0.58 -0.04 -0.55 8.37 8.31 1uc3A1 LEU 98 HA -0.06 0.01 0.41 -0.75 4.35 3.95 1uc3A1 LEU 98 HB2 -0.08 0.09 0.05 -0.04 1.64 1.66 1uc3A1 LEU 98 HB3 -0.12 -0.03 -0.00 -0.04 1.64 1.45 1uc3A1 LEU 98 HG -0.09 0.04 0.02 -0.04 1.64 1.58 1uc3A1 LEU 98 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.68 1uc3A1 LEU 98 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.70 1uc3A1 ARG 99 H -0.05 0.46 -0.40 -0.55 8.46 7.92 1uc3A1 ARG 99 HA -0.04 0.11 0.52 -0.75 4.34 4.17 1uc3A1 ARG 99 HB2 -0.03 0.11 0.15 -0.04 1.90 2.08 1uc3A1 ARG 99 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.68 1uc3A1 ARG 99 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.59 1uc3A1 ARG 99 HG3 -0.04 0.37 0.03 -0.04 1.67 1.99 1uc3A1 ARG 99 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1uc3A1 ARG 99 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1uc3A1 ASP 100 H -0.03 0.37 -0.24 -0.55 8.40 7.95 1uc3A1 ASP 100 HA -0.03 0.02 0.47 -0.75 4.63 4.34 1uc3A1 ASP 100 HB2 -0.02 0.14 0.24 -0.04 2.71 3.03 1uc3A1 ASP 100 HB3 -0.02 0.12 0.25 -0.04 2.70 3.01 1uc3A1 LEU 101 H -0.01 0.81 0.08 -0.55 8.37 8.71 1uc3A1 LEU 101 HA 0.07 -0.03 0.36 -0.75 4.35 4.00 1uc3A1 LEU 101 HB2 0.02 0.08 0.09 -0.04 1.64 1.80 1uc3A1 LEU 101 HB3 0.01 0.07 0.03 -0.04 1.64 1.71 1uc3A1 LEU 101 HG 0.29 -0.00 -0.03 -0.04 1.64 1.85 1uc3A1 LEU 101 HD13 0.18 -0.02 0.04 -0.04 0.93 1.08 1uc3A1 LEU 101 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1uc3A1 SER 102 H -0.01 0.32 -0.72 -0.55 8.46 7.51 1uc3A1 SER 102 HA 0.05 0.05 0.47 -0.75 4.49 4.30 1uc3A1 SER 102 HB2 -0.05 0.25 0.17 -0.04 3.95 4.27 1uc3A1 SER 102 HB3 -0.02 0.17 0.16 -0.04 3.93 4.19 1uc3A1 GLY 103 H -0.03 0.52 -0.16 -0.55 8.43 8.21 1uc3A1 GLY 103 HA2 -0.11 -0.00 0.41 -0.51 4.01 3.79 1uc3A1 GLY 103 HA3 -0.08 0.09 0.36 -0.51 4.01 3.86 1uc3A1 LYS 104 H -0.09 0.42 -0.16 -0.55 8.42 8.03 1uc3A1 LYS 104 HA -0.40 -0.01 0.42 -0.75 4.32 3.57 1uc3A1 LYS 104 HB2 -0.23 0.16 0.12 -0.04 1.87 1.88 1uc3A1 LYS 104 HB3 -1.18 -0.05 0.03 -0.04 1.79 0.54 1uc3A1 LYS 104 HG2 -0.25 -0.03 0.02 -0.04 1.46 1.16 1uc3A1 LYS 104 HG3 -0.12 0.13 0.02 -0.04 1.46 1.45 1uc3A1 LYS 104 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1uc3A1 LYS 104 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 1uc3A1 LYS 104 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1uc3A1 LYS 104 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.85 1uc3A1 HIS 105 H 0.14 0.48 -0.20 -0.55 8.41 8.29 1uc3A1 HIS 105 HA 0.31 -0.05 0.47 -0.75 4.63 4.59 1uc3A1 HIS 105 HB2 0.32 0.19 0.22 -0.04 3.26 3.96 1uc3A1 HIS 105 HB3 0.52 -0.02 -0.01 -0.04 3.20 3.65 1uc3A1 HIS 105 HD2 0.31 -0.02 -0.02 -0.04 6.97 7.19 1uc3A1 HIS 105 HE1 0.19 -0.05 -0.02 -0.04 7.75 7.82 1uc3A1 ALA 106 H -0.07 0.60 -0.01 -0.55 8.40 8.37 1uc3A1 ALA 106 HA -0.22 0.09 0.51 -0.75 4.34 3.96 1uc3A1 ALA 106 HB3 -0.92 -0.01 -0.01 -0.04 1.41 0.43 1uc3A1 LYS 107 H -0.18 0.81 0.09 -0.55 8.42 8.60 1uc3A1 LYS 107 HA -0.10 0.10 0.60 -0.75 4.32 4.16 1uc3A1 LYS 107 HB2 -0.15 0.07 0.09 -0.04 1.87 1.84 1uc3A1 LYS 107 HB3 -0.11 -0.07 -0.00 -0.04 1.79 1.58 1uc3A1 LYS 107 HG2 -0.10 -0.01 0.02 -0.04 1.46 1.33 1uc3A1 LYS 107 HG3 -0.14 -0.01 0.06 -0.04 1.46 1.34 1uc3A1 LYS 107 HD2 -0.10 -0.04 0.00 -0.04 1.69 1.51 1uc3A1 LYS 107 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.51 1uc3A1 LYS 107 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1uc3A1 LYS 107 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.89 1uc3A1 SER 108 H -0.27 0.35 0.05 -0.55 8.46 8.05 1uc3A1 SER 108 HA -0.10 0.20 1.03 -0.75 4.49 4.87 1uc3A1 SER 108 HB2 -0.69 0.03 0.22 -0.04 3.95 3.46 1uc3A1 SER 108 HB3 -0.22 -0.04 0.02 -0.04 3.93 3.64 1uc3A1 PHE 109 H -0.48 0.78 0.31 -0.55 8.34 8.39 1uc3A1 PHE 109 HA -0.07 0.03 0.45 -0.75 4.62 4.29 1uc3A1 PHE 109 HB2 -0.15 -0.03 0.12 -0.04 3.15 3.05 1uc3A1 PHE 109 HB3 -0.15 -0.00 0.10 -0.04 3.06 2.97 1uc3A1 PHE 109 HD2 -0.62 0.02 -0.11 -0.04 7.28 6.52 1uc3A1 PHE 109 HE2 -0.24 -0.01 -0.05 -0.04 7.38 7.04 1uc3A1 PHE 109 HZ -0.13 -0.03 -0.03 -0.04 7.32 7.08 1uc3A1 GLN 110 H 0.05 0.11 -0.48 -0.55 8.47 7.59 1uc3A1 GLN 110 HA 0.09 0.14 0.29 -0.75 4.36 4.13 1uc3A1 GLN 110 HB2 0.12 0.06 -0.21 -0.04 2.15 2.08 1uc3A1 GLN 110 HB3 0.12 -0.11 0.15 -0.04 2.02 2.14 1uc3A1 GLN 110 HG2 0.04 0.07 -0.04 -0.04 2.40 2.42 1uc3A1 GLN 110 HG3 0.03 0.07 -0.37 -0.04 2.39 2.08 1uc3A1 GLN 110 HE21 0.04 -0.09 0.01 -0.04 6.97 6.88 1uc3A1 GLN 110 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 1uc3A1 VAL 111 H 0.17 0.25 -0.12 -0.55 8.24 8.00 1uc3A1 VAL 111 HA -0.40 0.14 0.74 -0.75 4.13 3.86 1uc3A1 VAL 111 HB -0.27 -0.06 0.01 -0.04 2.12 1.76 1uc3A1 VAL 111 HG13 0.07 0.01 -0.09 -0.04 0.97 0.92 1uc3A1 VAL 111 HG23 0.18 -0.02 -0.19 -0.04 0.95 0.89 1uc3A1 ASP 112 H -1.14 0.11 0.14 -0.55 8.40 6.96 1uc3A1 ASP 112 HA -0.23 0.18 0.46 -0.75 4.63 4.29 1uc3A1 ASP 112 HB2 -0.39 0.10 0.14 -0.04 2.71 2.52 1uc3A1 ASP 112 HB3 -0.19 -0.10 0.13 -0.04 2.70 2.50 1uc3A1 PRO 113 HA -0.58 0.11 0.40 -0.51 4.44 3.86 1uc3A1 PRO 113 HB2 -0.43 0.03 0.11 -0.04 2.28 1.94 1uc3A1 PRO 113 HB3 -1.54 0.10 0.17 -0.04 2.02 0.72 1uc3A1 PRO 113 HG2 -0.27 -0.03 0.02 -0.04 2.03 1.71 1uc3A1 PRO 113 HG3 -0.32 0.09 0.09 -0.04 2.03 1.85 1uc3A1 PRO 113 HD2 -0.20 0.03 0.24 -0.04 3.68 3.70 1uc3A1 PRO 113 HD3 -0.23 0.30 0.25 -0.04 3.65 3.94 1uc3A1 GLN 114 H -0.39 0.08 -0.57 -0.55 8.47 7.05 1uc3A1 GLN 114 HA -0.19 0.17 0.62 -0.75 4.36 4.21 1uc3A1 GLN 114 HB2 -0.54 0.02 -0.02 -0.04 2.15 1.56 1uc3A1 GLN 114 HB3 -0.30 0.00 0.07 -0.04 2.02 1.75 1uc3A1 GLN 114 HG2 -0.16 0.04 -0.06 -0.04 2.40 2.17 1uc3A1 GLN 114 HG3 -0.22 -0.00 -0.04 -0.04 2.39 2.10 1uc3A1 GLN 114 HE21 -0.07 0.00 -0.01 -0.04 6.97 6.84 1uc3A1 GLN 114 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.54 1uc3A1 TYR 115 H -0.35 0.45 -0.17 -0.55 8.29 7.67 1uc3A1 TYR 115 HA 0.07 0.16 0.79 -0.75 4.56 4.83 1uc3A1 TYR 115 HB2 -0.14 0.15 0.04 -0.04 3.06 3.06 1uc3A1 TYR 115 HB3 0.35 -0.00 0.07 -0.04 2.98 3.36 1uc3A1 TYR 115 HD2 -0.02 0.03 0.01 -0.04 7.15 7.13 1uc3A1 TYR 115 HE2 0.15 0.02 -0.07 -0.04 6.85 6.91 1uc3A1 PHE 116 H -0.21 0.28 -0.25 -0.55 8.34 7.61 1uc3A1 PHE 116 HA -0.09 0.09 0.35 -0.75 4.62 4.22 1uc3A1 PHE 116 HB2 -0.10 0.09 0.06 -0.04 3.15 3.15 1uc3A1 PHE 116 HB3 -0.10 -0.02 -0.08 -0.04 3.06 2.82 1uc3A1 PHE 116 HD2 -0.17 0.04 -0.01 -0.04 7.28 7.09 1uc3A1 PHE 116 HE2 -0.38 0.04 -0.01 -0.04 7.38 6.99 1uc3A1 PHE 116 HZ -0.10 -0.02 -0.02 -0.04 7.32 7.14 1uc3A1 LYS 117 H 0.10 0.23 -0.22 -0.55 8.42 7.98 1uc3A1 LYS 117 HA 0.05 0.04 0.24 -0.75 4.32 3.90 1uc3A1 LYS 117 HB2 0.03 0.08 -0.13 -0.04 1.87 1.81 1uc3A1 LYS 117 HB3 0.03 0.02 -0.12 -0.04 1.79 1.69 1uc3A1 LYS 117 HG2 0.02 0.08 -0.08 -0.04 1.46 1.44 1uc3A1 LYS 117 HG3 0.06 0.01 -0.32 -0.04 1.46 1.17 1uc3A1 LYS 117 HD2 0.01 0.09 -0.05 -0.04 1.69 1.70 1uc3A1 LYS 117 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1uc3A1 LYS 117 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1uc3A1 LYS 117 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1uc3A1 VAL 118 H 0.13 0.14 -0.62 -0.55 8.24 7.34 1uc3A1 VAL 118 HA 0.16 0.05 0.42 -0.75 4.13 4.01 1uc3A1 VAL 118 HB 0.55 0.16 0.13 -0.04 2.12 2.92 1uc3A1 VAL 118 HG13 0.39 -0.00 -0.10 -0.04 0.97 1.22 1uc3A1 VAL 118 HG23 0.20 0.02 0.04 -0.04 0.95 1.16 1uc3A1 LEU 119 H -0.06 0.57 -0.02 -0.55 8.37 8.32 1uc3A1 LEU 119 HA -0.13 0.05 0.41 -0.75 4.35 3.93 1uc3A1 LEU 119 HB2 -1.50 0.04 0.07 -0.04 1.64 0.21 1uc3A1 LEU 119 HB3 -0.28 0.10 0.10 -0.04 1.64 1.51 1uc3A1 LEU 119 HG -0.11 -0.03 -0.26 -0.04 1.64 1.19 1uc3A1 LEU 119 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 1uc3A1 LEU 119 HD23 -0.19 0.00 -0.06 -0.04 0.89 0.60 1uc3A1 ALA 120 H 0.02 0.51 -0.33 -0.55 8.40 8.05 1uc3A1 ALA 120 HA 0.06 0.03 0.33 -0.75 4.34 4.01 1uc3A1 ALA 120 HB3 0.02 0.04 0.01 -0.04 1.41 1.45 1uc3A1 ALA 121 H 0.09 0.52 -0.27 -0.55 8.40 8.20 1uc3A1 ALA 121 HA 0.12 -0.06 0.47 -0.75 4.34 4.11 1uc3A1 ALA 121 HB3 0.10 0.07 0.12 -0.04 1.41 1.65 1uc3A1 VAL 122 H 0.13 0.44 -0.27 -0.55 8.24 8.00 1uc3A1 VAL 122 HA 0.11 -0.01 0.36 -0.75 4.13 3.84 1uc3A1 VAL 122 HB 0.15 0.20 0.08 -0.04 2.12 2.51 1uc3A1 VAL 122 HG13 0.15 -0.01 0.08 -0.04 0.97 1.14 1uc3A1 VAL 122 HG23 0.28 0.07 0.04 -0.04 0.95 1.30 1uc3A1 ILE 123 H 0.14 0.24 -0.93 -0.55 8.25 7.15 1uc3A1 ILE 123 HA 0.16 0.13 0.73 -0.75 4.18 4.44 1uc3A1 ILE 123 HB 0.25 0.17 0.15 -0.04 1.89 2.42 1uc3A1 ILE 123 HG12 0.17 -0.04 -0.12 -0.04 1.49 1.46 1uc3A1 ILE 123 HG13 0.11 0.39 -0.08 -0.04 1.21 1.58 1uc3A1 ILE 123 HG23 0.47 -0.03 -0.11 -0.04 0.93 1.22 1uc3A1 ILE 123 HD13 0.11 -0.04 -0.13 -0.04 0.88 0.78 1uc3A1 ALA 124 H 0.23 0.55 0.16 -0.55 8.40 8.79 1uc3A1 ALA 124 HA 0.11 0.01 0.36 -0.75 4.34 4.06 1uc3A1 ALA 124 HB3 0.27 0.00 0.03 -0.04 1.41 1.68 1uc3A1 ASP 125 H 0.09 0.76 -0.08 -0.55 8.40 8.61 1uc3A1 ASP 125 HA 0.02 -0.10 0.37 -0.75 4.63 4.18 1uc3A1 ASP 125 HB2 0.06 -0.00 0.06 -0.04 2.71 2.79 1uc3A1 ASP 125 HB3 0.06 0.08 0.01 -0.04 2.70 2.81 1uc3A1 THR 126 H 0.03 0.19 -0.53 -0.55 8.28 7.42 1uc3A1 THR 126 HA -0.01 0.08 0.49 -0.75 4.39 4.20 1uc3A1 THR 126 HB 0.02 0.06 0.06 -0.04 4.32 4.41 1uc3A1 THR 126 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 1uc3A1 VAL 127 H -0.10 0.56 -0.10 -0.55 8.24 8.06 1uc3A1 VAL 127 HA -0.13 0.06 0.43 -0.75 4.13 3.74 1uc3A1 VAL 127 HB -0.93 -0.05 0.08 -0.04 2.12 1.18 1uc3A1 VAL 127 HG13 -0.33 -0.02 -0.24 -0.04 0.97 0.34 1uc3A1 VAL 127 HG23 0.17 0.05 0.01 -0.04 0.95 1.14 1uc3A1 ALA 128 H -0.22 0.55 -0.22 -0.55 8.40 7.95 1uc3A1 ALA 128 HA -0.07 0.11 0.36 -0.75 4.34 3.99 1uc3A1 ALA 128 HB3 -0.09 -0.00 0.01 -0.04 1.41 1.29 1uc3A1 ALA 129 H -0.03 0.31 0.04 -0.55 8.40 8.18 1uc3A1 ALA 129 HA 0.02 -0.06 0.30 -0.75 4.34 3.84 1uc3A1 ALA 129 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 1uc3A1 GLY 130 H 0.04 0.09 0.11 -0.55 8.43 8.12 1uc3A1 GLY 130 HA2 0.04 -0.01 0.32 -0.51 4.01 3.84 1uc3A1 GLY 130 HA3 0.03 0.15 0.52 -0.51 4.01 4.20 1uc3A1 ASP 131 H 0.05 0.66 -0.24 -0.55 8.40 8.31 1uc3A1 ASP 131 HA 0.05 0.05 0.51 -0.75 4.63 4.49 1uc3A1 ASP 131 HB2 0.05 0.32 0.12 -0.04 2.71 3.15 1uc3A1 ASP 131 HB3 0.16 -0.18 0.18 -0.04 2.70 2.81 1uc3A1 ALA 132 H 0.05 0.25 0.27 -0.55 8.40 8.42 1uc3A1 ALA 132 HA 0.05 0.13 0.38 -0.75 4.34 4.15 1uc3A1 ALA 132 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1uc3A1 GLY 133 H 0.06 0.07 -0.18 -0.55 8.43 7.84 1uc3A1 GLY 133 HA2 0.02 0.14 0.43 -0.51 4.01 4.08 1uc3A1 GLY 133 HA3 0.05 0.04 0.26 -0.51 4.01 3.84 1uc3A1 PHE 134 H 0.21 0.14 -0.23 -0.55 8.34 7.90 1uc3A1 PHE 134 HA -0.01 0.09 0.45 -0.75 4.62 4.40 1uc3A1 PHE 134 HB2 0.04 -0.00 0.07 -0.04 3.15 3.21 1uc3A1 PHE 134 HB3 0.04 0.13 0.06 -0.04 3.06 3.24 1uc3A1 PHE 134 HD2 0.05 -0.03 -0.10 -0.04 7.28 7.16 1uc3A1 PHE 134 HE2 0.09 0.02 -0.18 -0.04 7.38 7.27 1uc3A1 PHE 134 HZ 0.19 0.04 -0.11 -0.04 7.32 7.39 1uc3A1 GLU 135 H 0.15 0.53 -0.15 -0.55 8.60 8.59 1uc3A1 GLU 135 HA 0.05 0.01 0.36 -0.75 4.29 3.95 1uc3A1 GLU 135 HB2 0.05 0.11 -0.03 -0.04 2.09 2.18 1uc3A1 GLU 135 HB3 0.04 -0.02 -0.12 -0.04 1.99 1.85 1uc3A1 GLU 135 HG2 0.14 -0.07 -0.04 -0.04 2.34 2.32 1uc3A1 GLU 135 HG3 0.13 0.25 -0.03 -0.04 2.34 2.65 1uc3A1 LYS 136 H -0.02 0.17 -0.79 -0.55 8.42 7.23 1uc3A1 LYS 136 HA -0.04 0.08 0.47 -0.75 4.32 4.07 1uc3A1 LYS 136 HB2 -0.02 0.17 0.14 -0.04 1.87 2.12 1uc3A1 LYS 136 HB3 -0.04 0.12 0.10 -0.04 1.79 1.92 1uc3A1 LYS 136 HG2 -0.05 -0.03 -0.12 -0.04 1.46 1.21 1uc3A1 LYS 136 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.34 1uc3A1 LYS 136 HD2 -0.03 -0.17 -0.11 -0.04 1.69 1.35 1uc3A1 LYS 136 HD3 -0.03 0.62 -0.12 -0.04 1.68 2.11 1uc3A1 LYS 136 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1uc3A1 LYS 136 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1uc3A1 LEU 137 H -0.18 0.31 -0.14 -0.55 8.37 7.81 1uc3A1 LEU 137 HA -0.18 0.05 0.42 -0.75 4.35 3.89 1uc3A1 LEU 137 HB2 -0.27 0.01 0.13 -0.04 1.64 1.48 1uc3A1 LEU 137 HB3 -0.60 0.11 0.16 -0.04 1.64 1.27 1uc3A1 LEU 137 HG -0.24 -0.00 -0.02 -0.04 1.64 1.33 1uc3A1 LEU 137 HD13 -0.41 -0.01 -0.05 -0.04 0.93 0.42 1uc3A1 LEU 137 HD23 -0.34 -0.02 -0.20 -0.04 0.89 0.29 1uc3A1 MET 138 H -0.31 0.56 -0.12 -0.55 8.47 8.06 1uc3A1 MET 138 HA -0.20 0.01 0.35 -0.75 4.52 3.93 1uc3A1 MET 138 HB2 -0.07 0.10 0.08 -0.04 2.15 2.21 1uc3A1 MET 138 HB3 -0.06 -0.05 -0.04 -0.04 2.03 1.84 1uc3A1 MET 138 HG2 -0.44 0.32 0.03 -0.04 2.63 2.50 1uc3A1 MET 138 HG3 0.05 -0.04 -0.08 -0.04 2.56 2.45 1uc3A1 MET 138 HE3 -0.74 0.02 -0.12 -0.04 2.10 1.23 1uc3A1 SER 139 H -0.09 0.56 -0.21 -0.55 8.46 8.18 1uc3A1 SER 139 HA -0.05 0.26 0.45 -0.75 4.49 4.40 1uc3A1 SER 139 HB2 -0.05 0.13 0.13 -0.04 3.95 4.11 1uc3A1 SER 139 HB3 -0.04 -0.03 -0.01 -0.04 3.93 3.81 1uc3A1 MET 140 H -0.11 0.35 -0.58 -0.55 8.47 7.59 1uc3A1 MET 140 HA -0.08 0.01 0.37 -0.75 4.52 4.07 1uc3A1 MET 140 HB2 -0.13 0.24 0.18 -0.04 2.15 2.41 1uc3A1 MET 140 HB3 -0.10 -0.10 0.00 -0.04 2.03 1.80 1uc3A1 MET 140 HG2 -0.07 -0.07 -0.00 -0.04 2.63 2.45 1uc3A1 MET 140 HG3 -0.08 0.36 0.09 -0.04 2.56 2.89 1uc3A1 MET 140 HE3 -0.07 -0.01 0.01 -0.04 2.10 1.98 1uc3A1 ILE 141 H -0.15 0.47 -0.03 -0.55 8.25 8.00 1uc3A1 ILE 141 HA -0.15 0.00 0.41 -0.75 4.18 3.69 1uc3A1 ILE 141 HB -0.16 0.05 0.16 -0.04 1.89 1.90 1uc3A1 ILE 141 HG12 -0.17 -0.03 -0.01 -0.04 1.49 1.23 1uc3A1 ILE 141 HG13 -0.20 0.20 0.01 -0.04 1.21 1.18 1uc3A1 ILE 141 HG23 -0.18 -0.01 -0.15 -0.04 0.93 0.55 1uc3A1 ILE 141 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.55 1uc3A1 CYS 142 H -0.11 0.80 -0.02 -0.55 8.50 8.62 1uc3A1 CYS 142 HA -0.20 -0.04 0.29 -0.75 4.58 3.88 1uc3A1 CYS 142 HB2 -0.05 0.30 0.09 -0.04 2.97 3.27 1uc3A1 CYS 142 HB3 -0.01 -0.10 -0.09 -0.04 2.97 2.72 1uc3A1 ILE 143 H -0.08 0.57 -0.33 -0.55 8.25 7.85 1uc3A1 ILE 143 HA -0.05 0.09 0.25 -0.75 4.18 3.71 1uc3A1 ILE 143 HB -0.06 0.11 0.08 -0.04 1.89 1.98 1uc3A1 ILE 143 HG12 -0.04 -0.15 -0.45 -0.04 1.49 0.81 1uc3A1 ILE 143 HG13 -0.05 0.22 -0.11 -0.04 1.21 1.24 1uc3A1 ILE 143 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 1uc3A1 ILE 143 HD13 -0.04 0.00 -0.34 -0.04 0.88 0.46 1uc3A1 LEU 144 H -0.11 0.48 -0.23 -0.55 8.37 7.96 1uc3A1 LEU 144 HA -0.07 0.01 0.48 -0.75 4.35 4.02 1uc3A1 LEU 144 HB2 -0.13 0.13 0.19 -0.04 1.64 1.80 1uc3A1 LEU 144 HB3 -0.09 -0.09 -0.11 -0.04 1.64 1.30 1uc3A1 LEU 144 HG -0.08 0.20 0.07 -0.04 1.64 1.79 1uc3A1 LEU 144 HD13 -0.09 -0.04 -0.10 -0.04 0.93 0.67 1uc3A1 LEU 144 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1uc3A1 LEU 145 H -0.24 0.75 -0.00 -0.55 8.37 8.33 1uc3A1 LEU 145 HA -0.26 0.05 0.40 -0.75 4.35 3.78 1uc3A1 LEU 145 HB2 -0.81 0.05 0.05 -0.04 1.64 0.89 1uc3A1 LEU 145 HB3 -1.75 -0.06 0.12 -0.04 1.64 -0.10 1uc3A1 LEU 145 HG -0.38 0.12 -0.03 -0.04 1.64 1.30 1uc3A1 LEU 145 HD13 -0.69 -0.03 -0.10 -0.04 0.93 0.07 1uc3A1 LEU 145 HD23 -0.36 0.02 -0.07 -0.04 0.89 0.43 1uc3A1 ARG 146 H -0.07 0.28 -0.96 -0.55 8.46 7.16 1uc3A1 ARG 146 HA 0.23 0.11 0.94 -0.75 4.34 4.88 1uc3A1 ARG 146 HB2 -0.01 0.20 0.11 -0.04 1.90 2.15 1uc3A1 ARG 146 HB3 -0.00 -0.10 0.16 -0.04 1.80 1.82 1uc3A1 ARG 146 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 1uc3A1 ARG 146 HG3 0.00 0.17 -0.05 -0.04 1.67 1.76 1uc3A1 ARG 146 HD2 -0.01 0.02 0.07 -0.04 3.22 3.26 1uc3A1 ARG 146 HD3 -0.03 0.24 0.10 -0.04 3.22 3.49 1uc3A1 SER 147 H 0.01 0.53 0.00 -0.55 8.46 8.46 1uc3A1 SER 147 HA 0.03 0.04 0.39 -0.75 4.49 4.19 1uc3A1 SER 147 HB2 -0.01 -0.08 0.12 -0.04 3.95 3.93 1uc3A1 SER 147 HB3 -0.02 0.01 0.22 -0.04 3.93 4.10 1uc3A1 ALA 148 H 0.09 0.10 -0.48 -0.55 8.40 7.57 1uc3A1 ALA 148 HA -0.04 0.12 0.59 -0.75 4.34 4.27 1uc3A1 ALA 148 HB3 -0.14 0.02 -0.14 -0.04 1.41 1.11 1uc3A1 TYR 149 H 0.35 0.32 -0.28 -0.55 8.29 8.13 1uc3A1 TYR 149 HA 0.01 0.11 0.30 -0.75 4.56 4.22 1uc3A1 TYR 149 HB2 0.02 0.15 0.15 -0.04 3.06 3.34 1uc3A1 TYR 149 HB3 0.01 -0.04 0.09 -0.04 2.98 3.00 1uc3A1 TYR 149 HD2 0.04 -0.03 0.05 -0.04 7.15 7.16 1uc3A1 TYR 149 HE2 0.12 0.21 0.09 -0.04 6.85 7.24