============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 1 1.000 9.964 14.076 27.767 -99.200 -91.000 TYR 21 0.840 5.202 27.843 12.452 -99.200 -91.000 PHE 43 1.000 16.900 20.282 19.314 -99.200 -91.000 HIS 45 0.900 14.384 19.301 29.992 -99.200 -91.000 TYR 48 0.840 13.995 13.042 40.876 -99.200 -91.000 TYR 55 0.840 10.627 3.651 30.293 -99.200 -91.000 TYR 64 0.840 -3.347 16.271 9.486 -99.200 -91.000 PHE 71 1.000 5.366 15.439 -1.563 -99.200 -91.000 TYR 77 0.840 10.918 7.503 17.788 -99.200 -91.000 TYR 82 0.840 9.031 2.045 13.167 -99.200 -91.000 PHE 84 1.000 3.727 10.723 7.796 -99.200 -91.000 TYR 95 0.840 14.313 11.685 24.867 -99.200 -91.000 TRP 103 1.040 10.498 12.535 19.417 -99.200 -91.000 TRP6 103 1.020 8.567 13.145 18.189 -99.200 -91.000 TYR 108 0.840 14.431 9.730 5.436 -99.200 -91.000 TYR 137 0.840 8.809 9.214 40.803 -99.200 -91.000 PHE 142 1.000 1.998 13.922 31.945 -99.200 -91.000 PHE 144 1.000 5.558 16.433 26.257 -99.200 -91.000 TRP 146 1.040 6.285 17.353 19.148 -99.200 -91.000 TRP6 146 1.020 7.155 19.286 20.198 -99.200 -91.000 TYR 149 0.840 0.607 24.447 10.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwfA1 PHE 1 HA -0.27 0.28 0.42 -0.75 4.62 4.31 1uwfA1 PHE 1 HB2 -0.06 -0.10 0.05 -0.04 3.15 3.00 1uwfA1 PHE 1 HB3 0.03 -0.08 0.03 -0.04 3.06 3.00 1uwfA1 PHE 1 HD2 -0.21 -0.07 -0.27 -0.04 7.28 6.69 1uwfA1 PHE 1 HE2 -1.24 -0.01 -0.24 -0.04 7.38 5.85 1uwfA1 PHE 1 HZ -0.75 -0.00 -0.20 -0.04 7.32 6.32 1uwfA1 ALA 2 H -1.06 0.41 0.27 -0.55 8.40 7.47 1uwfA1 ALA 2 HA -0.04 0.14 0.53 -0.75 4.34 4.21 1uwfA1 ALA 2 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 1uwfA1 CYS 3 H 0.08 0.57 0.32 -0.55 8.50 8.92 1uwfA1 CYS 3 HA -0.08 0.23 1.15 -0.75 4.58 5.13 1uwfA1 CYS 3 HB2 0.49 -0.08 -0.03 -0.04 2.97 3.31 1uwfA1 CYS 3 HB3 0.18 0.08 0.04 -0.04 2.97 3.23 1uwfA1 LYS 4 H 0.16 0.75 0.42 -0.55 8.42 9.21 1uwfA1 LYS 4 HA 0.24 0.19 0.79 -0.75 4.32 4.79 1uwfA1 LYS 4 HB2 0.11 0.05 -0.09 -0.04 1.87 1.90 1uwfA1 LYS 4 HB3 0.11 -0.01 -0.22 -0.04 1.79 1.64 1uwfA1 LYS 4 HG2 0.12 -0.03 -0.12 -0.04 1.46 1.39 1uwfA1 LYS 4 HG3 0.14 0.01 -0.25 -0.04 1.46 1.32 1uwfA1 LYS 4 HD2 -0.04 -0.05 -0.13 -0.04 1.69 1.43 1uwfA1 LYS 4 HD3 0.01 0.05 -0.11 -0.04 1.68 1.58 1uwfA1 LYS 4 HE2 0.04 0.05 -0.11 -0.04 2.99 2.92 1uwfA1 LYS 4 HE3 0.03 -0.03 -0.16 -0.04 2.99 2.79 1uwfA1 THR 5 H 0.19 0.54 0.14 -0.55 8.28 8.60 1uwfA1 THR 5 HA 0.11 0.39 1.06 -0.75 4.39 5.20 1uwfA1 THR 5 HB 0.13 -0.05 0.26 -0.04 4.32 4.61 1uwfA1 THR 5 HG23 0.29 0.08 -0.06 -0.04 1.22 1.49 1uwfA1 ALA 6 H 0.16 0.33 0.34 -0.55 8.40 8.69 1uwfA1 ALA 6 HA 0.13 0.11 0.38 -0.75 4.34 4.21 1uwfA1 ALA 6 HB3 0.14 0.03 0.22 -0.04 1.41 1.76 1uwfA1 ASN 7 H 0.11 0.03 -0.15 -0.55 8.53 7.97 1uwfA1 ASN 7 HA 0.05 0.21 0.67 -0.75 4.76 4.93 1uwfA1 ASN 7 HB2 0.06 0.03 0.18 -0.04 2.88 3.11 1uwfA1 ASN 7 HB3 0.08 -0.00 0.10 -0.04 2.79 2.93 1uwfA1 ASN 7 HD21 0.20 0.02 0.04 -0.04 7.03 7.24 1uwfA1 ASN 7 HD22 0.13 0.02 0.05 -0.04 7.74 7.90 1uwfA1 GLY 8 H 0.08 0.60 -0.52 -0.55 8.43 8.05 1uwfA1 GLY 8 HA2 0.05 0.08 0.26 -0.51 4.01 3.88 1uwfA1 GLY 8 HA3 0.04 0.15 0.64 -0.51 4.01 4.33 1uwfA1 THR 9 H 0.11 -0.01 -0.23 -0.55 8.28 7.60 1uwfA1 THR 9 HA 0.08 0.06 0.44 -0.75 4.39 4.22 1uwfA1 THR 9 HB 0.19 -0.06 0.10 -0.04 4.32 4.51 1uwfA1 THR 9 HG23 0.10 0.02 0.01 -0.04 1.22 1.31 1uwfA1 ALA 10 H 0.07 0.13 0.27 -0.55 8.40 8.33 1uwfA1 ALA 10 HA 0.19 0.18 1.15 -0.75 4.34 5.10 1uwfA1 ALA 10 HB3 0.08 0.02 0.03 -0.04 1.41 1.51 1uwfA1 ILE 11 H 0.16 0.65 0.22 -0.55 8.25 8.73 1uwfA1 ILE 11 HA -0.07 0.18 0.75 -0.75 4.18 4.28 1uwfA1 ILE 11 HB 0.24 -0.09 0.02 -0.04 1.89 2.02 1uwfA1 ILE 11 HG12 -0.24 0.18 -0.35 -0.04 1.49 1.04 1uwfA1 ILE 11 HG13 -0.17 -0.05 -0.45 -0.04 1.21 0.50 1uwfA1 ILE 11 HG23 -0.43 0.03 -0.31 -0.04 0.93 0.18 1uwfA1 ILE 11 HD13 -1.06 -0.02 -0.40 -0.04 0.88 -0.64 1uwfA1 PRO 12 HA 0.04 0.07 0.60 -0.51 4.44 4.64 1uwfA1 PRO 12 HB2 -0.04 0.03 0.13 -0.04 2.28 2.36 1uwfA1 PRO 12 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1uwfA1 PRO 12 HG2 -0.14 0.20 -0.06 -0.04 2.03 1.99 1uwfA1 PRO 12 HG3 -0.08 -0.01 0.05 -0.04 2.03 1.96 1uwfA1 PRO 12 HD2 -0.13 0.12 0.14 -0.04 3.68 3.77 1uwfA1 PRO 12 HD3 -0.05 0.14 0.07 -0.04 3.65 3.77 1uwfA1 ILE 13 H -0.00 0.05 0.15 -0.55 8.25 7.90 1uwfA1 ILE 13 HA 0.10 0.33 0.54 -0.75 4.18 4.40 1uwfA1 ILE 13 HB -0.02 -0.06 0.14 -0.04 1.89 1.91 1uwfA1 ILE 13 HG12 0.08 0.21 0.05 -0.04 1.49 1.79 1uwfA1 ILE 13 HG13 0.03 -0.06 0.02 -0.04 1.21 1.16 1uwfA1 ILE 13 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.76 1uwfA1 ILE 13 HD13 0.04 -0.02 0.00 -0.04 0.88 0.86 1uwfA1 GLY 14 H -0.37 0.14 0.20 -0.55 8.43 7.85 1uwfA1 GLY 14 HA2 -2.69 -0.09 0.34 -0.51 4.01 1.07 1uwfA1 GLY 14 HA3 -0.73 0.18 0.77 -0.51 4.01 3.72 1uwfA1 GLY 15 H -0.60 0.38 -0.08 -0.55 8.43 7.59 1uwfA1 GLY 15 HA2 -2.31 -0.04 0.19 -0.51 4.01 1.35 1uwfA1 GLY 15 HA3 -0.84 0.05 0.47 -0.51 4.01 3.18 1uwfA1 GLY 16 H -0.62 0.57 0.48 -0.55 8.43 8.32 1uwfA1 GLY 16 HA2 -0.27 0.01 0.38 -0.51 4.01 3.63 1uwfA1 GLY 16 HA3 -0.31 0.12 0.72 -0.51 4.01 4.04 1uwfA1 SER 17 H -0.23 0.30 0.25 -0.55 8.46 8.23 1uwfA1 SER 17 HA -0.41 0.23 0.92 -0.75 4.49 4.48 1uwfA1 SER 17 HB2 -0.14 0.01 0.08 -0.04 3.95 3.86 1uwfA1 SER 17 HB3 -0.17 -0.01 -0.14 -0.04 3.93 3.57 1uwfA1 ALA 18 H -0.24 0.61 0.37 -0.55 8.40 8.59 1uwfA1 ALA 18 HA -0.02 0.06 0.57 -0.75 4.34 4.20 1uwfA1 ALA 18 HB3 0.00 0.04 -0.18 -0.04 1.41 1.23 1uwfA1 ASN 19 H 0.07 0.15 0.17 -0.55 8.53 8.38 1uwfA1 ASN 19 HA 0.08 0.22 0.95 -0.75 4.76 5.25 1uwfA1 ASN 19 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 1uwfA1 ASN 19 HB3 -0.37 0.04 0.02 -0.04 2.79 2.44 1uwfA1 ASN 19 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1uwfA1 ASN 19 HD22 0.07 0.01 -0.01 -0.04 7.74 7.76 1uwfA1 VAL 20 H -0.03 0.78 0.36 -0.55 8.24 8.79 1uwfA1 VAL 20 HA 0.04 0.12 0.88 -0.75 4.13 4.41 1uwfA1 VAL 20 HB 0.06 -0.06 0.00 -0.04 2.12 2.08 1uwfA1 VAL 20 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 1uwfA1 VAL 20 HG23 0.24 0.02 -0.27 -0.04 0.95 0.90 1uwfA1 TYR 21 H 0.16 0.17 0.13 -0.55 8.29 8.20 1uwfA1 TYR 21 HA 0.13 0.28 0.94 -0.75 4.56 5.15 1uwfA1 TYR 21 HB2 0.05 -0.02 0.11 -0.04 3.06 3.16 1uwfA1 TYR 21 HB3 0.06 0.03 -0.04 -0.04 2.98 2.98 1uwfA1 TYR 21 HD2 0.06 0.02 -0.09 -0.04 7.15 7.10 1uwfA1 TYR 21 HE2 -0.13 0.03 -0.08 -0.04 6.85 6.63 1uwfA1 VAL 22 H 0.13 0.67 0.33 -0.55 8.24 8.82 1uwfA1 VAL 22 HA 0.07 0.21 1.07 -0.75 4.13 4.72 1uwfA1 VAL 22 HB 0.00 0.08 -0.07 -0.04 2.12 2.08 1uwfA1 VAL 22 HG13 0.01 -0.00 -0.30 -0.04 0.97 0.64 1uwfA1 VAL 22 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 1uwfA1 ASN 23 H 0.03 0.21 0.16 -0.55 8.53 8.38 1uwfA1 ASN 23 HA 0.04 0.01 0.72 -0.75 4.76 4.78 1uwfA1 ASN 23 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 1uwfA1 ASN 23 HB3 0.02 0.07 -0.00 -0.04 2.79 2.83 1uwfA1 ASN 23 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 1uwfA1 ASN 23 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 1uwfA1 LEU 24 H 0.02 0.14 0.11 -0.55 8.37 8.10 1uwfA1 LEU 24 HA -0.02 0.18 0.88 -0.75 4.35 4.64 1uwfA1 LEU 24 HB2 0.00 0.08 -0.13 -0.04 1.64 1.54 1uwfA1 LEU 24 HB3 -0.03 0.04 -0.07 -0.04 1.64 1.54 1uwfA1 LEU 24 HG 0.00 -0.06 -0.33 -0.04 1.64 1.22 1uwfA1 LEU 24 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.76 1uwfA1 LEU 24 HD23 -0.06 0.03 -0.24 -0.04 0.89 0.57 1uwfA1 ALA 25 H -0.01 0.10 0.08 -0.55 8.40 8.02 1uwfA1 ALA 25 HA 0.01 0.06 0.40 -0.75 4.34 4.06 1uwfA1 ALA 25 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1uwfA1 PRO 26 HA 0.03 0.23 0.58 -0.51 4.44 4.77 1uwfA1 PRO 26 HB2 0.02 -0.02 0.04 -0.04 2.28 2.28 1uwfA1 PRO 26 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 1uwfA1 PRO 26 HG2 0.02 -0.00 0.12 -0.04 2.03 2.13 1uwfA1 PRO 26 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 1uwfA1 PRO 26 HD2 0.02 0.05 0.26 -0.04 3.68 3.96 1uwfA1 PRO 26 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 1uwfA1 VAL 27 H 0.03 0.14 -0.13 -0.55 8.24 7.73 1uwfA1 VAL 27 HA 0.04 0.38 1.09 -0.75 4.13 4.89 1uwfA1 VAL 27 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1uwfA1 VAL 27 HG13 0.02 0.00 -0.16 -0.04 0.97 0.80 1uwfA1 VAL 27 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1uwfA1 VAL 28 H 0.06 0.68 0.17 -0.55 8.24 8.59 1uwfA1 VAL 28 HA 0.05 0.10 0.85 -0.75 4.13 4.38 1uwfA1 VAL 28 HB 0.16 -0.02 -0.07 -0.04 2.12 2.14 1uwfA1 VAL 28 HG13 0.12 0.03 -0.29 -0.04 0.97 0.79 1uwfA1 VAL 28 HG23 0.09 -0.01 -0.32 -0.04 0.95 0.67 1uwfA1 ASN 29 H 0.03 0.09 0.05 -0.55 8.53 8.16 1uwfA1 ASN 29 HA 0.00 0.16 0.74 -0.75 4.76 4.91 1uwfA1 ASN 29 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 1uwfA1 ASN 29 HB3 0.00 0.13 0.06 -0.04 2.79 2.95 1uwfA1 ASN 29 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.92 1uwfA1 ASN 29 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 1uwfA1 VAL 30 H -0.02 0.15 0.16 -0.55 8.24 7.99 1uwfA1 VAL 30 HA -0.03 0.12 0.51 -0.75 4.13 3.97 1uwfA1 VAL 30 HB -0.02 -0.06 0.12 -0.04 2.12 2.12 1uwfA1 VAL 30 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 1uwfA1 VAL 30 HG23 -0.05 0.05 0.04 -0.04 0.95 0.96 1uwfA1 GLY 31 H 0.00 0.22 0.20 -0.55 8.43 8.31 1uwfA1 GLY 31 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 1uwfA1 GLY 31 HA3 0.01 0.12 0.67 -0.51 4.01 4.30 1uwfA1 GLN 32 H 0.03 0.41 -0.02 -0.55 8.47 8.34 1uwfA1 GLN 32 HA 0.04 0.13 0.86 -0.75 4.36 4.63 1uwfA1 GLN 32 HB2 0.04 0.08 0.02 -0.04 2.15 2.24 1uwfA1 GLN 32 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 1uwfA1 GLN 32 HG2 0.02 0.05 -0.13 -0.04 2.40 2.30 1uwfA1 GLN 32 HG3 0.02 0.05 -0.47 -0.04 2.39 1.95 1uwfA1 GLN 32 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1uwfA1 GLN 32 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 1uwfA1 ASN 33 H 0.05 0.10 0.16 -0.55 8.53 8.29 1uwfA1 ASN 33 HA 0.09 0.39 1.09 -0.75 4.76 5.58 1uwfA1 ASN 33 HB2 0.06 -0.06 0.07 -0.04 2.88 2.91 1uwfA1 ASN 33 HB3 0.05 -0.03 -0.15 -0.04 2.79 2.62 1uwfA1 ASN 33 HD21 0.13 0.01 -0.12 -0.04 7.03 7.01 1uwfA1 ASN 33 HD22 0.20 -0.04 -0.08 -0.04 7.74 7.78 1uwfA1 LEU 34 H 0.07 0.99 0.34 -0.55 8.37 9.22 1uwfA1 LEU 34 HA -0.01 0.09 0.78 -0.75 4.35 4.46 1uwfA1 LEU 34 HB2 0.11 0.05 -0.06 -0.04 1.64 1.70 1uwfA1 LEU 34 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.64 1uwfA1 LEU 34 HG -0.14 -0.05 -0.28 -0.04 1.64 1.13 1uwfA1 LEU 34 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 1uwfA1 LEU 34 HD23 -0.29 -0.00 -0.15 -0.04 0.89 0.41 1uwfA1 VAL 35 H -0.10 0.19 0.06 -0.55 8.24 7.84 1uwfA1 VAL 35 HA -0.36 0.33 1.11 -0.75 4.13 4.46 1uwfA1 VAL 35 HB -0.19 -0.01 0.14 -0.04 2.12 2.02 1uwfA1 VAL 35 HG13 -0.54 -0.02 -0.21 -0.04 0.97 0.16 1uwfA1 VAL 35 HG23 -0.31 0.01 -0.13 -0.04 0.95 0.48 1uwfA1 VAL 36 H -0.28 0.67 0.25 -0.55 8.24 8.34 1uwfA1 VAL 36 HA -0.13 0.18 0.81 -0.75 4.13 4.23 1uwfA1 VAL 36 HB -0.19 -0.09 0.22 -0.04 2.12 2.02 1uwfA1 VAL 36 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 1uwfA1 VAL 36 HG23 -0.16 0.04 -0.17 -0.04 0.95 0.62 1uwfA1 ASP 37 H -0.12 0.30 0.02 -0.55 8.40 8.05 1uwfA1 ASP 37 HA -0.14 0.08 0.84 -0.75 4.63 4.66 1uwfA1 ASP 37 HB2 -0.12 0.04 0.00 -0.04 2.71 2.59 1uwfA1 ASP 37 HB3 -0.08 0.05 0.18 -0.04 2.70 2.81 1uwfA1 LEU 38 H -0.15 0.55 0.45 -0.55 8.37 8.68 1uwfA1 LEU 38 HA -0.11 0.08 0.61 -0.75 4.35 4.17 1uwfA1 LEU 38 HB2 -0.19 0.22 0.17 -0.04 1.64 1.80 1uwfA1 LEU 38 HB3 -0.12 -0.05 0.14 -0.04 1.64 1.57 1uwfA1 LEU 38 HG -0.05 -0.00 -0.06 -0.04 1.64 1.48 1uwfA1 LEU 38 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1uwfA1 LEU 38 HD23 -0.14 -0.02 -0.13 -0.04 0.89 0.55 1uwfA1 SER 39 H -0.13 0.11 -0.13 -0.55 8.46 7.76 1uwfA1 SER 39 HA -0.20 0.30 0.47 -0.75 4.49 4.31 1uwfA1 SER 39 HB2 -0.10 0.03 -0.01 -0.04 3.95 3.83 1uwfA1 SER 39 HB3 -0.11 -0.05 0.06 -0.04 3.93 3.79 1uwfA1 THR 40 H -0.10 0.18 -0.45 -0.55 8.28 7.36 1uwfA1 THR 40 HA 0.08 0.21 0.74 -0.75 4.39 4.66 1uwfA1 THR 40 HB 0.08 0.01 0.14 -0.04 4.32 4.50 1uwfA1 THR 40 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1uwfA1 GLN 41 H -0.21 0.39 -0.29 -0.55 8.47 7.82 1uwfA1 GLN 41 HA 0.11 0.14 1.05 -0.75 4.36 4.90 1uwfA1 GLN 41 HB2 -0.11 0.06 0.15 -0.04 2.15 2.21 1uwfA1 GLN 41 HB3 -0.02 -0.10 0.06 -0.04 2.02 1.91 1uwfA1 GLN 41 HG2 -0.03 0.06 -0.07 -0.04 2.40 2.31 1uwfA1 GLN 41 HG3 -0.01 -0.03 -0.07 -0.04 2.39 2.24 1uwfA1 GLN 41 HE21 0.06 0.01 -0.02 -0.04 6.97 6.97 1uwfA1 GLN 41 HE22 0.02 -0.05 -0.19 -0.04 7.69 7.43 1uwfA1 ILE 42 H -0.41 0.57 0.25 -0.55 8.25 8.11 1uwfA1 ILE 42 HA -0.28 0.27 1.10 -0.75 4.18 4.51 1uwfA1 ILE 42 HB -0.25 -0.00 0.14 -0.04 1.89 1.74 1uwfA1 ILE 42 HG12 -0.95 0.05 -0.16 -0.04 1.49 0.39 1uwfA1 ILE 42 HG13 -0.35 -0.14 -0.26 -0.04 1.21 0.42 1uwfA1 ILE 42 HG23 -1.05 0.00 -0.18 -0.04 0.93 -0.34 1uwfA1 ILE 42 HD13 -0.81 -0.01 -0.09 -0.04 0.88 -0.07 1uwfA1 PHE 43 H 0.09 0.71 0.33 -0.55 8.34 8.92 1uwfA1 PHE 43 HA 0.06 0.23 0.93 -0.75 4.62 5.09 1uwfA1 PHE 43 HB2 0.01 -0.02 -0.08 -0.04 3.15 3.03 1uwfA1 PHE 43 HB3 0.04 -0.01 -0.18 -0.04 3.06 2.88 1uwfA1 PHE 43 HD2 0.01 0.06 -0.39 -0.04 7.28 6.91 1uwfA1 PHE 43 HE2 0.00 -0.01 -0.29 -0.04 7.38 7.04 1uwfA1 PHE 43 HZ 0.00 0.01 -0.17 -0.04 7.32 7.13 1uwfA1 CYS 44 H 0.21 0.69 0.33 -0.55 8.50 9.19 1uwfA1 CYS 44 HA -0.14 0.22 1.05 -0.75 4.58 4.95 1uwfA1 CYS 44 HB2 -0.43 -0.02 -0.10 -0.04 2.97 2.39 1uwfA1 CYS 44 HB3 -1.16 0.07 0.03 -0.04 2.97 1.87 1uwfA1 HIS 45 H -0.65 0.51 0.32 -0.55 8.41 8.05 1uwfA1 HIS 45 HA 0.13 0.16 0.64 -0.75 4.63 4.81 1uwfA1 HIS 45 HB2 0.03 0.11 -0.23 -0.04 3.26 3.13 1uwfA1 HIS 45 HB3 0.01 -0.08 -0.48 -0.04 3.20 2.60 1uwfA1 HIS 45 HD2 0.00 0.14 -0.44 -0.04 6.97 6.63 1uwfA1 HIS 45 HE1 -0.05 -0.03 -0.15 -0.04 7.75 7.48 1uwfA1 ASN 46 H 0.20 0.73 0.20 -0.55 8.53 9.12 1uwfA1 ASN 46 HA 0.14 0.09 0.65 -0.75 4.76 4.88 1uwfA1 ASN 46 HB2 0.20 0.04 -0.14 -0.04 2.88 2.94 1uwfA1 ASN 46 HB3 0.14 -0.06 -0.17 -0.04 2.79 2.66 1uwfA1 ASN 46 HD21 -0.01 0.29 -0.17 -0.04 7.03 7.11 1uwfA1 ASN 46 HD22 0.07 0.42 0.24 -0.04 7.74 8.43 1uwfA1 ASP 47 H 0.07 0.29 0.11 -0.55 8.40 8.33 1uwfA1 ASP 47 HA 0.19 0.16 0.60 -0.75 4.63 4.82 1uwfA1 ASP 47 HB2 0.07 0.12 0.08 -0.04 2.71 2.94 1uwfA1 ASP 47 HB3 0.07 -0.04 0.06 -0.04 2.70 2.74 1uwfA1 TYR 48 H 0.15 0.05 -0.32 -0.55 8.29 7.62 1uwfA1 TYR 48 HA -0.01 0.16 0.63 -0.75 4.56 4.59 1uwfA1 TYR 48 HB2 -0.05 0.12 -0.31 -0.04 3.06 2.78 1uwfA1 TYR 48 HB3 -0.11 -0.03 0.06 -0.04 2.98 2.86 1uwfA1 TYR 48 HD2 -0.18 0.01 0.01 -0.04 7.15 6.95 1uwfA1 TYR 48 HE2 -0.11 0.03 -0.03 -0.04 6.85 6.70 1uwfA1 PRO 49 HA -0.03 0.37 0.43 -0.51 4.44 4.71 1uwfA1 PRO 49 HB2 0.03 0.19 -0.10 -0.04 2.28 2.35 1uwfA1 PRO 49 HB3 0.06 -0.09 -0.34 -0.04 2.02 1.61 1uwfA1 PRO 49 HG2 0.06 0.03 -0.05 -0.04 2.03 2.03 1uwfA1 PRO 49 HG3 0.07 -0.09 -0.07 -0.04 2.03 1.90 1uwfA1 PRO 49 HD2 0.14 0.18 -0.19 -0.04 3.68 3.77 1uwfA1 PRO 49 HD3 0.12 0.25 -0.37 -0.04 3.65 3.61 1uwfA1 GLU 50 H 0.04 0.04 -0.43 -0.55 8.60 7.70 1uwfA1 GLU 50 HA -0.03 0.09 0.36 -0.75 4.29 3.96 1uwfA1 GLU 50 HB2 0.08 -0.03 -0.02 -0.04 2.09 2.08 1uwfA1 GLU 50 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1uwfA1 GLU 50 HG2 0.08 0.01 0.01 -0.04 2.34 2.40 1uwfA1 GLU 50 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 1uwfA1 THR 51 H -0.54 0.21 -0.27 -0.55 8.28 7.14 1uwfA1 THR 51 HA -0.23 0.22 0.95 -0.75 4.39 4.58 1uwfA1 THR 51 HB -1.77 -0.03 0.04 -0.04 4.32 2.52 1uwfA1 THR 51 HG23 -0.20 -0.01 -0.10 -0.04 1.22 0.86 1uwfA1 ILE 52 H -0.43 0.60 0.23 -0.55 8.25 8.11 1uwfA1 ILE 52 HA -0.14 0.20 0.93 -0.75 4.18 4.42 1uwfA1 ILE 52 HB -0.14 -0.02 -0.03 -0.04 1.89 1.66 1uwfA1 ILE 52 HG12 -0.48 0.03 -0.12 -0.04 1.49 0.88 1uwfA1 ILE 52 HG13 -0.69 -0.05 -0.13 -0.04 1.21 0.30 1uwfA1 ILE 52 HG23 -0.05 -0.04 -0.20 -0.04 0.93 0.60 1uwfA1 ILE 52 HD13 -0.46 -0.01 -0.05 -0.04 0.88 0.32 1uwfA1 THR 53 H -0.12 0.10 0.17 -0.55 8.28 7.88 1uwfA1 THR 53 HA -0.11 0.24 0.92 -0.75 4.39 4.69 1uwfA1 THR 53 HB -0.22 -0.09 0.13 -0.04 4.32 4.10 1uwfA1 THR 53 HG23 -0.23 0.01 -0.17 -0.04 1.22 0.79 1uwfA1 ASP 54 H -0.09 0.49 0.24 -0.55 8.40 8.50 1uwfA1 ASP 54 HA -0.28 0.20 1.04 -0.75 4.63 4.83 1uwfA1 ASP 54 HB2 0.09 0.07 0.21 -0.04 2.71 3.03 1uwfA1 ASP 54 HB3 -0.27 0.06 -0.00 -0.04 2.70 2.44 1uwfA1 TYR 55 H -0.16 0.78 0.30 -0.55 8.29 8.66 1uwfA1 TYR 55 HA 0.07 0.19 0.86 -0.75 4.56 4.92 1uwfA1 TYR 55 HB2 -0.02 -0.07 -0.01 -0.04 3.06 2.92 1uwfA1 TYR 55 HB3 0.03 -0.01 -0.08 -0.04 2.98 2.88 1uwfA1 TYR 55 HD2 0.02 0.01 -0.24 -0.04 7.15 6.90 1uwfA1 TYR 55 HE2 0.02 0.03 -0.28 -0.04 6.85 6.58 1uwfA1 VAL 56 H 0.27 0.52 0.30 -0.55 8.24 8.78 1uwfA1 VAL 56 HA 0.02 0.42 1.22 -0.75 4.13 5.03 1uwfA1 VAL 56 HB 0.41 0.03 0.08 -0.04 2.12 2.59 1uwfA1 VAL 56 HG13 0.16 -0.01 -0.22 -0.04 0.97 0.86 1uwfA1 VAL 56 HG23 -0.49 -0.02 -0.30 -0.04 0.95 0.09 1uwfA1 THR 57 H 0.13 0.53 0.32 -0.55 8.28 8.72 1uwfA1 THR 57 HA 0.28 0.33 0.95 -0.75 4.39 5.19 1uwfA1 THR 57 HB 0.02 0.08 -0.13 -0.04 4.32 4.26 1uwfA1 THR 57 HG23 0.09 0.01 -0.39 -0.04 1.22 0.89 1uwfA1 LEU 58 H -0.36 0.27 0.06 -0.55 8.37 7.80 1uwfA1 LEU 58 HA 0.27 0.16 0.73 -0.75 4.35 4.76 1uwfA1 LEU 58 HB2 -0.83 0.01 0.00 -0.04 1.64 0.78 1uwfA1 LEU 58 HB3 -0.61 0.00 0.18 -0.04 1.64 1.17 1uwfA1 LEU 58 HG -0.09 -0.02 -0.28 -0.04 1.64 1.21 1uwfA1 LEU 58 HD13 0.09 0.03 -0.11 -0.04 0.93 0.90 1uwfA1 LEU 58 HD23 -0.19 -0.00 -0.11 -0.04 0.89 0.55 1uwfA1 GLN 59 H 0.12 0.56 0.15 -0.55 8.47 8.76 1uwfA1 GLN 59 HA 0.01 0.03 0.46 -0.75 4.36 4.10 1uwfA1 GLN 59 HB2 0.06 -0.03 -0.02 -0.04 2.15 2.12 1uwfA1 GLN 59 HB3 0.07 -0.01 -0.00 -0.04 2.02 2.04 1uwfA1 GLN 59 HG2 0.03 0.00 -0.22 -0.04 2.40 2.17 1uwfA1 GLN 59 HG3 0.02 -0.01 0.00 -0.04 2.39 2.36 1uwfA1 GLN 59 HE21 0.01 0.01 -0.09 -0.04 6.97 6.87 1uwfA1 GLN 59 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.59 1uwfA1 ARG 60 H 0.10 0.24 0.07 -0.55 8.46 8.32 1uwfA1 ARG 60 HA 0.03 0.17 0.50 -0.75 4.34 4.29 1uwfA1 ARG 60 HB2 0.04 0.11 -0.35 -0.04 1.90 1.65 1uwfA1 ARG 60 HB3 0.07 -0.08 -0.11 -0.04 1.80 1.64 1uwfA1 ARG 60 HG2 0.04 -0.03 -0.20 -0.04 1.67 1.44 1uwfA1 ARG 60 HG3 0.02 0.09 -0.04 -0.04 1.67 1.70 1uwfA1 ARG 60 HD2 0.05 -0.05 -0.16 -0.04 3.22 3.02 1uwfA1 ARG 60 HD3 0.01 0.04 -0.10 -0.04 3.22 3.13 1uwfA1 GLY 61 H 0.08 0.25 0.17 -0.55 8.43 8.38 1uwfA1 GLY 61 HA2 0.24 0.29 1.04 -0.51 4.01 5.07 1uwfA1 GLY 61 HA3 0.32 0.01 0.35 -0.51 4.01 4.18 1uwfA1 SER 62 H 0.23 0.58 0.32 -0.55 8.46 9.05 1uwfA1 SER 62 HA -0.23 0.17 1.05 -0.75 4.49 4.73 1uwfA1 SER 62 HB2 0.22 -0.06 0.05 -0.04 3.95 4.12 1uwfA1 SER 62 HB3 -0.22 0.09 0.05 -0.04 3.93 3.82 1uwfA1 ALA 63 H -0.40 0.19 0.18 -0.55 8.40 7.83 1uwfA1 ALA 63 HA 0.15 0.24 0.88 -0.75 4.34 4.86 1uwfA1 ALA 63 HB3 -0.22 0.01 -0.07 -0.04 1.41 1.10 1uwfA1 TYR 64 H 0.16 0.55 0.14 -0.55 8.29 8.59 1uwfA1 TYR 64 HA 0.00 0.18 0.77 -0.75 4.56 4.76 1uwfA1 TYR 64 HB2 -0.03 -0.02 -0.48 -0.04 3.06 2.49 1uwfA1 TYR 64 HB3 -0.01 -0.03 -0.00 -0.04 2.98 2.89 1uwfA1 TYR 64 HD2 0.00 -0.04 -0.32 -0.04 7.15 6.76 1uwfA1 TYR 64 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.64 1uwfA1 GLY 65 H 0.14 0.15 0.15 -0.55 8.43 8.32 1uwfA1 GLY 65 HA2 0.08 0.08 0.38 -0.51 4.01 4.04 1uwfA1 GLY 65 HA3 0.10 0.04 0.45 -0.51 4.01 4.09 1uwfA1 GLY 66 H 0.09 0.10 0.27 -0.55 8.43 8.34 1uwfA1 GLY 66 HA2 0.13 0.05 0.50 -0.51 4.01 4.18 1uwfA1 GLY 66 HA3 0.14 0.20 0.58 -0.51 4.01 4.42 1uwfA1 VAL 67 H 0.09 0.29 0.01 -0.55 8.24 8.07 1uwfA1 VAL 67 HA 0.19 0.07 0.52 -0.75 4.13 4.15 1uwfA1 VAL 67 HB 0.09 0.16 0.26 -0.04 2.12 2.59 1uwfA1 VAL 67 HG13 0.18 -0.01 -0.16 -0.04 0.97 0.93 1uwfA1 VAL 67 HG23 -0.19 -0.03 -0.02 -0.04 0.95 0.66 1uwfA1 LEU 68 H 0.08 0.28 -0.42 -0.55 8.37 7.76 1uwfA1 LEU 68 HA -0.01 0.06 0.29 -0.75 4.35 3.94 1uwfA1 LEU 68 HB2 -0.09 -0.08 -0.50 -0.04 1.64 0.93 1uwfA1 LEU 68 HB3 0.00 0.07 -0.19 -0.04 1.64 1.48 1uwfA1 LEU 68 HG -0.03 0.04 -0.27 -0.04 1.64 1.34 1uwfA1 LEU 68 HD13 -0.13 0.02 0.02 -0.04 0.93 0.80 1uwfA1 LEU 68 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.73 1uwfA1 SER 69 H 0.08 0.31 -0.26 -0.55 8.46 8.05 1uwfA1 SER 69 HA 0.03 0.20 0.82 -0.75 4.49 4.78 1uwfA1 SER 69 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 1uwfA1 SER 69 HB3 0.03 -0.06 -0.00 -0.04 3.93 3.86 1uwfA1 ASN 70 H 0.18 0.55 0.04 -0.55 8.53 8.75 1uwfA1 ASN 70 HA -0.04 0.16 1.01 -0.75 4.76 5.13 1uwfA1 ASN 70 HB2 0.16 0.24 0.18 -0.04 2.88 3.41 1uwfA1 ASN 70 HB3 -0.22 -0.14 0.18 -0.04 2.79 2.57 1uwfA1 ASN 70 HD21 0.06 -0.07 0.07 -0.04 7.03 7.05 1uwfA1 ASN 70 HD22 0.14 0.48 0.32 -0.04 7.74 8.64 1uwfA1 PHE 71 H 0.28 0.40 -0.02 -0.55 8.34 8.45 1uwfA1 PHE 71 HA 0.03 0.19 1.08 -0.75 4.62 5.17 1uwfA1 PHE 71 HB2 0.07 0.05 0.03 -0.04 3.15 3.26 1uwfA1 PHE 71 HB3 0.06 -0.04 0.01 -0.04 3.06 3.05 1uwfA1 PHE 71 HD2 0.04 0.05 -0.30 -0.04 7.28 7.03 1uwfA1 PHE 71 HE2 0.02 0.02 -0.28 -0.04 7.38 7.11 1uwfA1 PHE 71 HZ 0.02 -0.03 -0.23 -0.04 7.32 7.05 1uwfA1 SER 72 H 0.19 0.56 0.39 -0.55 8.46 9.06 1uwfA1 SER 72 HA 0.12 0.20 0.84 -0.75 4.49 4.89 1uwfA1 SER 72 HB2 0.06 -0.00 0.13 -0.04 3.95 4.10 1uwfA1 SER 72 HB3 0.05 -0.02 -0.03 -0.04 3.93 3.89 1uwfA1 GLY 73 H 0.15 0.35 0.28 -0.55 8.43 8.67 1uwfA1 GLY 73 HA2 0.14 0.06 0.53 -0.51 4.01 4.22 1uwfA1 GLY 73 HA3 0.19 0.07 0.52 -0.51 4.01 4.28 1uwfA1 THR 74 H 0.15 0.47 0.37 -0.55 8.28 8.72 1uwfA1 THR 74 HA 0.18 0.15 0.90 -0.75 4.39 4.87 1uwfA1 THR 74 HB 0.05 0.10 0.08 -0.04 4.32 4.51 1uwfA1 THR 74 HG23 0.05 -0.02 -0.22 -0.04 1.22 0.99 1uwfA1 VAL 75 H 0.16 0.69 0.22 -0.55 8.24 8.76 1uwfA1 VAL 75 HA -0.01 0.19 1.09 -0.75 4.13 4.64 1uwfA1 VAL 75 HB -0.08 -0.04 -0.10 -0.04 2.12 1.86 1uwfA1 VAL 75 HG13 0.19 0.03 -0.07 -0.04 0.97 1.08 1uwfA1 VAL 75 HG23 -0.07 -0.01 -0.22 -0.04 0.95 0.60 1uwfA1 LYS 76 H 0.10 0.77 0.34 -0.55 8.42 9.08 1uwfA1 LYS 76 HA 0.06 0.32 0.95 -0.75 4.32 4.90 1uwfA1 LYS 76 HB2 -0.07 -0.02 -0.07 -0.04 1.87 1.67 1uwfA1 LYS 76 HB3 0.13 -0.09 0.10 -0.04 1.79 1.89 1uwfA1 LYS 76 HG2 -0.02 -0.13 -0.32 -0.04 1.46 0.95 1uwfA1 LYS 76 HG3 -0.07 0.08 -0.42 -0.04 1.46 1.00 1uwfA1 LYS 76 HD2 -0.31 0.01 -0.16 -0.04 1.69 1.19 1uwfA1 LYS 76 HD3 -0.01 -0.05 -0.14 -0.04 1.68 1.44 1uwfA1 LYS 76 HE2 -0.06 -0.09 -0.15 -0.04 2.99 2.65 1uwfA1 LYS 76 HE3 -0.12 0.12 -0.23 -0.04 2.99 2.72 1uwfA1 TYR 77 H 0.26 0.86 0.29 -0.55 8.29 9.15 1uwfA1 TYR 77 HA -0.12 0.36 1.17 -0.75 4.56 5.22 1uwfA1 TYR 77 HB2 -0.07 -0.07 -0.10 -0.04 3.06 2.79 1uwfA1 TYR 77 HB3 0.11 0.03 0.13 -0.04 2.98 3.21 1uwfA1 TYR 77 HD2 -0.23 0.02 -0.11 -0.04 7.15 6.78 1uwfA1 TYR 77 HE2 -0.32 0.11 -0.12 -0.04 6.85 6.48 1uwfA1 SER 78 H -0.31 0.62 0.25 -0.55 8.46 8.47 1uwfA1 SER 78 HA -0.22 0.00 0.37 -0.75 4.49 3.89 1uwfA1 SER 78 HB2 -0.75 -0.01 -0.05 -0.04 3.95 3.10 1uwfA1 SER 78 HB3 -0.31 0.14 0.00 -0.04 3.93 3.72 1uwfA1 GLY 79 H -0.07 0.05 -0.25 -0.55 8.43 7.62 1uwfA1 GLY 79 HA2 -0.06 -0.04 0.26 -0.51 4.01 3.66 1uwfA1 GLY 79 HA3 -0.05 0.16 0.55 -0.51 4.01 4.15 1uwfA1 SER 80 H 0.02 0.50 -0.41 -0.55 8.46 8.02 1uwfA1 SER 80 HA -0.13 0.16 0.99 -0.75 4.49 4.75 1uwfA1 SER 80 HB2 0.12 0.09 0.07 -0.04 3.95 4.19 1uwfA1 SER 80 HB3 -0.34 0.03 0.03 -0.04 3.93 3.60 1uwfA1 SER 81 H -0.28 0.16 0.18 -0.55 8.46 7.98 1uwfA1 SER 81 HA -0.08 0.25 0.98 -0.75 4.49 4.89 1uwfA1 SER 81 HB2 -0.17 -0.01 0.07 -0.04 3.95 3.80 1uwfA1 SER 81 HB3 -0.11 0.02 -0.05 -0.04 3.93 3.75 1uwfA1 TYR 82 H 0.13 0.56 0.38 -0.55 8.29 8.81 1uwfA1 TYR 82 HA 0.03 0.17 0.87 -0.75 4.56 4.88 1uwfA1 TYR 82 HB2 0.05 -0.01 0.05 -0.04 3.06 3.11 1uwfA1 TYR 82 HB3 0.04 0.00 0.16 -0.04 2.98 3.14 1uwfA1 TYR 82 HD2 0.04 0.04 -0.02 -0.04 7.15 7.17 1uwfA1 TYR 82 HE2 0.08 0.04 -0.02 -0.04 6.85 6.90 1uwfA1 PRO 83 HA 0.11 0.10 0.56 -0.51 4.44 4.70 1uwfA1 PRO 83 HB2 0.07 0.07 0.06 -0.04 2.28 2.44 1uwfA1 PRO 83 HB3 0.05 0.06 0.11 -0.04 2.02 2.21 1uwfA1 PRO 83 HG2 0.07 0.03 0.11 -0.04 2.03 2.19 1uwfA1 PRO 83 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 1uwfA1 PRO 83 HD2 0.18 0.02 0.26 -0.04 3.68 4.09 1uwfA1 PRO 83 HD3 0.14 0.14 0.27 -0.04 3.65 4.16 1uwfA1 PHE 84 H 0.17 0.47 0.23 -0.55 8.34 8.65 1uwfA1 PHE 84 HA 0.03 -0.06 0.21 -0.75 4.62 4.05 1uwfA1 PHE 84 HB2 0.05 -0.03 -0.37 -0.04 3.15 2.76 1uwfA1 PHE 84 HB3 0.05 0.01 -0.41 -0.04 3.06 2.67 1uwfA1 PHE 84 HD2 0.03 0.01 -0.24 -0.04 7.28 7.03 1uwfA1 PHE 84 HE2 0.02 -0.05 -0.27 -0.04 7.38 7.04 1uwfA1 PHE 84 HZ 0.03 0.08 -0.26 -0.04 7.32 7.13 1uwfA1 PRO 85 HA -0.76 0.07 0.35 -0.51 4.44 3.59 1uwfA1 PRO 85 HB2 -0.19 0.06 0.05 -0.04 2.28 2.16 1uwfA1 PRO 85 HB3 -0.28 0.03 0.21 -0.04 2.02 1.94 1uwfA1 PRO 85 HG2 -0.25 0.06 0.15 -0.04 2.03 1.94 1uwfA1 PRO 85 HG3 -0.55 -0.16 0.15 -0.04 2.03 1.42 1uwfA1 PRO 85 HD2 -0.17 0.09 0.25 -0.04 3.68 3.80 1uwfA1 PRO 85 HD3 -0.31 0.16 0.35 -0.04 3.65 3.81 1uwfA1 THR 86 H -0.04 0.37 0.31 -0.55 8.28 8.37 1uwfA1 THR 86 HA 0.06 0.37 0.50 -0.75 4.39 4.57 1uwfA1 THR 86 HB 0.01 0.10 0.17 -0.04 4.32 4.56 1uwfA1 THR 86 HG23 0.13 0.02 0.09 -0.04 1.22 1.42 1uwfA1 THR 87 H 0.03 0.12 0.25 -0.55 8.28 8.13 1uwfA1 THR 87 HA -0.00 0.21 0.91 -0.75 4.39 4.76 1uwfA1 THR 87 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1uwfA1 THR 87 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1uwfA1 SER 88 H -0.00 0.17 0.18 -0.55 8.46 8.25 1uwfA1 SER 88 HA -0.01 0.09 0.46 -0.75 4.49 4.28 1uwfA1 SER 88 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.04 1uwfA1 SER 88 HB3 0.01 0.11 -0.15 -0.04 3.93 3.86 1uwfA1 GLU 89 H -0.02 0.08 0.17 -0.55 8.60 8.28 1uwfA1 GLU 89 HA -0.06 0.26 0.74 -0.75 4.29 4.48 1uwfA1 GLU 89 HB2 -0.01 -0.00 0.15 -0.04 2.09 2.18 1uwfA1 GLU 89 HB3 -0.02 -0.06 0.13 -0.04 1.99 2.01 1uwfA1 GLU 89 HG2 -0.01 0.28 -0.18 -0.04 2.34 2.38 1uwfA1 GLU 89 HG3 -0.01 -0.06 -0.06 -0.04 2.34 2.17 1uwfA1 THR 90 H -0.16 0.36 0.23 -0.55 8.28 8.16 1uwfA1 THR 90 HA -0.26 0.08 0.44 -0.75 4.39 3.90 1uwfA1 THR 90 HB -0.08 0.08 0.17 -0.04 4.32 4.45 1uwfA1 THR 90 HG23 -0.65 0.02 0.08 -0.04 1.22 0.62 1uwfA1 PRO 91 HA 0.05 0.04 0.46 -0.51 4.44 4.48 1uwfA1 PRO 91 HB2 0.12 0.09 -0.01 -0.04 2.28 2.44 1uwfA1 PRO 91 HB3 0.07 -0.01 0.12 -0.04 2.02 2.16 1uwfA1 PRO 91 HG2 0.16 0.04 0.07 -0.04 2.03 2.26 1uwfA1 PRO 91 HG3 0.10 0.04 0.05 -0.04 2.03 2.17 1uwfA1 PRO 91 HD2 0.19 0.12 0.18 -0.04 3.68 4.13 1uwfA1 PRO 91 HD3 0.04 0.12 0.19 -0.04 3.65 3.95 1uwfA1 ARG 92 H 0.07 0.05 0.10 -0.55 8.46 8.12 1uwfA1 ARG 92 HA 0.21 0.21 0.38 -0.75 4.34 4.38 1uwfA1 ARG 92 HB2 0.05 -0.03 -0.01 -0.04 1.90 1.87 1uwfA1 ARG 92 HB3 0.20 -0.04 -0.11 -0.04 1.80 1.80 1uwfA1 ARG 92 HG2 0.08 0.01 -0.20 -0.04 1.67 1.51 1uwfA1 ARG 92 HG3 0.01 0.01 -0.07 -0.04 1.67 1.58 1uwfA1 ARG 92 HD2 -0.21 -0.00 -0.05 -0.04 3.22 2.91 1uwfA1 ARG 92 HD3 -0.37 -0.02 -0.11 -0.04 3.22 2.68 1uwfA1 VAL 93 H 0.30 0.48 0.32 -0.55 8.24 8.80 1uwfA1 VAL 93 HA 0.10 0.13 0.84 -0.75 4.13 4.44 1uwfA1 VAL 93 HB 0.42 0.06 0.17 -0.04 2.12 2.73 1uwfA1 VAL 93 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 1uwfA1 VAL 93 HG23 -0.15 0.01 -0.07 -0.04 0.95 0.70 1uwfA1 VAL 94 H 0.08 0.14 0.12 -0.55 8.24 8.04 1uwfA1 VAL 94 HA 0.20 0.31 0.88 -0.75 4.13 4.77 1uwfA1 VAL 94 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 1uwfA1 VAL 94 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.69 1uwfA1 VAL 94 HG23 0.23 0.01 -0.09 -0.04 0.95 1.05 1uwfA1 TYR 95 H 0.22 0.67 0.29 -0.55 8.29 8.91 1uwfA1 TYR 95 HA 0.09 0.15 0.87 -0.75 4.56 4.91 1uwfA1 TYR 95 HB2 0.15 -0.01 0.08 -0.04 3.06 3.23 1uwfA1 TYR 95 HB3 0.18 -0.06 -0.05 -0.04 2.98 3.01 1uwfA1 TYR 95 HD2 0.14 0.05 -0.28 -0.04 7.15 7.02 1uwfA1 TYR 95 HE2 0.21 0.05 -0.14 -0.04 6.85 6.93 1uwfA1 ASN 96 H 0.03 0.23 0.05 -0.55 8.53 8.29 1uwfA1 ASN 96 HA 0.05 0.21 0.96 -0.75 4.76 5.23 1uwfA1 ASN 96 HB2 0.01 0.06 0.22 -0.04 2.88 3.13 1uwfA1 ASN 96 HB3 0.01 -0.00 -0.06 -0.04 2.79 2.69 1uwfA1 ASN 96 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1uwfA1 ASN 96 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1uwfA1 SER 97 H 0.13 0.20 0.05 -0.55 8.46 8.29 1uwfA1 SER 97 HA 0.06 0.16 0.85 -0.75 4.49 4.81 1uwfA1 SER 97 HB2 0.03 0.08 -0.07 -0.04 3.95 3.95 1uwfA1 SER 97 HB3 0.06 0.10 0.06 -0.04 3.93 4.11 1uwfA1 ARG 98 H 0.07 0.13 0.17 -0.55 8.46 8.28 1uwfA1 ARG 98 HA 0.19 0.41 0.60 -0.75 4.34 4.79 1uwfA1 ARG 98 HB2 0.08 -0.03 0.10 -0.04 1.90 2.00 1uwfA1 ARG 98 HB3 0.04 -0.04 0.07 -0.04 1.80 1.82 1uwfA1 ARG 98 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.56 1uwfA1 ARG 98 HG3 0.11 0.09 0.09 -0.04 1.67 1.93 1uwfA1 ARG 98 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.16 1uwfA1 ARG 98 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1uwfA1 THR 99 H 0.06 -0.06 -0.17 -0.55 8.28 7.56 1uwfA1 THR 99 HA -0.01 0.06 0.50 -0.75 4.39 4.19 1uwfA1 THR 99 HB 0.03 -0.03 0.02 -0.04 4.32 4.31 1uwfA1 THR 99 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 1uwfA1 ASP 100 H -0.01 0.05 0.09 -0.55 8.40 7.99 1uwfA1 ASP 100 HA 0.17 0.21 0.24 -0.75 4.63 4.50 1uwfA1 ASP 100 HB2 -0.01 -0.06 0.03 -0.04 2.71 2.63 1uwfA1 ASP 100 HB3 0.15 0.01 -0.16 -0.04 2.70 2.66 1uwfA1 LYS 101 H 0.27 0.70 0.42 -0.55 8.42 9.26 1uwfA1 LYS 101 HA 0.16 0.13 0.85 -0.75 4.32 4.71 1uwfA1 LYS 101 HB2 0.08 0.01 0.01 -0.04 1.87 1.94 1uwfA1 LYS 101 HB3 0.15 -0.02 0.08 -0.04 1.79 1.96 1uwfA1 LYS 101 HG2 0.03 0.06 0.15 -0.04 1.46 1.65 1uwfA1 LYS 101 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.38 1uwfA1 LYS 101 HD2 -0.27 0.13 -0.02 -0.04 1.69 1.49 1uwfA1 LYS 101 HD3 -0.16 -0.06 0.04 -0.04 1.68 1.46 1uwfA1 LYS 101 HE2 -0.21 -0.07 0.05 -0.04 2.99 2.72 1uwfA1 LYS 101 HE3 -0.68 -0.06 0.04 -0.04 2.99 2.26 1uwfA1 PRO 102 HA -0.25 0.22 0.66 -0.51 4.44 4.56 1uwfA1 PRO 102 HB2 -0.03 -0.12 -0.02 -0.04 2.28 2.07 1uwfA1 PRO 102 HB3 -0.22 0.38 0.21 -0.04 2.02 2.36 1uwfA1 PRO 102 HG2 0.09 -0.03 0.06 -0.04 2.03 2.11 1uwfA1 PRO 102 HG3 0.30 0.07 0.03 -0.04 2.03 2.39 1uwfA1 PRO 102 HD2 0.07 0.06 0.21 -0.04 3.68 3.97 1uwfA1 PRO 102 HD3 0.18 0.16 0.20 -0.04 3.65 4.15 1uwfA1 TRP 103 H -0.04 0.66 0.30 -0.55 7.97 8.35 1uwfA1 TRP 103 HA 0.17 0.14 0.61 -0.75 4.62 4.79 1uwfA1 TRP 103 HB2 -0.12 0.02 -0.07 -0.04 3.23 3.01 1uwfA1 TRP 103 HB3 -0.22 -0.06 0.11 -0.04 3.23 3.03 1uwfA1 TRP 103 HD1 0.33 0.08 -0.07 -0.04 7.22 7.52 1uwfA1 TRP 103 HE1 0.28 0.04 -0.30 -0.04 10.20 10.18 1uwfA1 TRP 103 HE3 -0.44 -0.01 -0.08 -0.04 7.59 7.02 1uwfA1 TRP 103 HZ2 -0.03 0.06 -0.11 -0.04 7.44 7.32 1uwfA1 TRP 103 HZ3 -0.06 -0.02 -0.10 -0.04 7.13 6.90 1uwfA1 TRP 103 HH2 0.16 -0.07 -0.37 -0.04 7.19 6.87 1uwfA1 PRO 104 HA -0.13 0.06 0.47 -0.51 4.44 4.32 1uwfA1 PRO 104 HB2 -0.20 -0.19 0.25 -0.04 2.28 2.10 1uwfA1 PRO 104 HB3 -0.11 0.10 0.07 -0.04 2.02 2.04 1uwfA1 PRO 104 HG2 -0.56 -0.04 0.09 -0.04 2.03 1.48 1uwfA1 PRO 104 HG3 -0.21 0.09 0.09 -0.04 2.03 1.97 1uwfA1 PRO 104 HD2 0.28 0.07 0.13 -0.04 3.68 4.11 1uwfA1 PRO 104 HD3 0.12 0.46 0.17 -0.04 3.65 4.36 1uwfA1 VAL 105 H -0.29 0.48 0.14 -0.55 8.24 8.02 1uwfA1 VAL 105 HA -0.14 0.47 1.15 -0.75 4.13 4.85 1uwfA1 VAL 105 HB -0.91 0.02 -0.18 -0.04 2.12 1.01 1uwfA1 VAL 105 HG13 -0.75 -0.00 -0.07 -0.04 0.97 0.12 1uwfA1 VAL 105 HG23 -0.35 -0.01 -0.20 -0.04 0.95 0.34 1uwfA1 ALA 106 H -0.06 0.59 0.33 -0.55 8.40 8.71 1uwfA1 ALA 106 HA -0.15 0.15 0.98 -0.75 4.34 4.56 1uwfA1 ALA 106 HB3 -0.02 -0.00 -0.08 -0.04 1.41 1.26 1uwfA1 LEU 107 H -0.22 0.62 0.30 -0.55 8.37 8.53 1uwfA1 LEU 107 HA -0.17 0.22 1.00 -0.75 4.35 4.64 1uwfA1 LEU 107 HB2 -0.27 -0.08 0.18 -0.04 1.64 1.43 1uwfA1 LEU 107 HB3 -0.39 0.08 -0.05 -0.04 1.64 1.25 1uwfA1 LEU 107 HG -0.31 -0.05 -0.09 -0.04 1.64 1.15 1uwfA1 LEU 107 HD13 -0.36 -0.00 -0.12 -0.04 0.93 0.41 1uwfA1 LEU 107 HD23 -1.00 0.01 -0.14 -0.04 0.89 -0.28 1uwfA1 TYR 108 H 0.13 0.77 0.29 -0.55 8.29 8.93 1uwfA1 TYR 108 HA -0.04 0.12 0.93 -0.75 4.56 4.82 1uwfA1 TYR 108 HB2 -0.02 -0.01 0.14 -0.04 3.06 3.13 1uwfA1 TYR 108 HB3 -0.00 0.03 0.00 -0.04 2.98 2.97 1uwfA1 TYR 108 HD2 -0.04 0.03 -0.21 -0.04 7.15 6.90 1uwfA1 TYR 108 HE2 -0.04 -0.01 -0.13 -0.04 6.85 6.62 1uwfA1 LEU 109 H -0.04 0.60 0.23 -0.55 8.37 8.62 1uwfA1 LEU 109 HA 0.15 0.31 1.00 -0.75 4.35 5.05 1uwfA1 LEU 109 HB2 -0.10 -0.01 0.07 -0.04 1.64 1.56 1uwfA1 LEU 109 HB3 0.05 0.02 -0.03 -0.04 1.64 1.64 1uwfA1 LEU 109 HG -0.13 -0.07 -0.29 -0.04 1.64 1.11 1uwfA1 LEU 109 HD13 -0.27 -0.01 -0.13 -0.04 0.93 0.48 1uwfA1 LEU 109 HD23 0.06 0.03 -0.29 -0.04 0.89 0.64 1uwfA1 THR 110 H 0.27 0.60 0.40 -0.55 8.28 8.99 1uwfA1 THR 110 HA 0.20 0.24 0.91 -0.75 4.39 4.98 1uwfA1 THR 110 HB 0.11 -0.08 -0.20 -0.04 4.32 4.11 1uwfA1 THR 110 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 1uwfA1 PRO 111 HA -0.72 0.21 0.64 -0.51 4.44 4.06 1uwfA1 PRO 111 HB2 -0.15 -0.06 -0.00 -0.04 2.28 2.03 1uwfA1 PRO 111 HB3 -0.35 0.04 0.05 -0.04 2.02 1.72 1uwfA1 PRO 111 HG2 -0.05 0.11 -0.39 -0.04 2.03 1.66 1uwfA1 PRO 111 HG3 -0.23 -0.02 -0.10 -0.04 2.03 1.63 1uwfA1 PRO 111 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 1uwfA1 PRO 111 HD3 0.14 0.13 0.15 -0.04 3.65 4.03 1uwfA1 VAL 112 H -0.24 0.64 0.36 -0.55 8.24 8.45 1uwfA1 VAL 112 HA -0.04 0.07 0.55 -0.75 4.13 3.96 1uwfA1 VAL 112 HB -0.03 -0.12 0.10 -0.04 2.12 2.03 1uwfA1 VAL 112 HG13 -0.02 0.03 -0.25 -0.04 0.97 0.70 1uwfA1 VAL 112 HG23 -0.08 0.05 -0.00 -0.04 0.95 0.87 1uwfA1 SER 113 H -0.03 0.12 0.16 -0.55 8.46 8.16 1uwfA1 SER 113 HA -0.03 0.09 0.38 -0.75 4.49 4.18 1uwfA1 SER 113 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.97 1uwfA1 SER 113 HB3 -0.02 0.03 0.03 -0.04 3.93 3.93 1uwfA1 SER 114 H -0.04 0.03 -0.21 -0.55 8.46 7.70 1uwfA1 SER 114 HA -0.03 0.16 0.62 -0.75 4.49 4.50 1uwfA1 SER 114 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 1uwfA1 SER 114 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 1uwfA1 ALA 115 H -0.08 0.46 -0.42 -0.55 8.40 7.81 1uwfA1 ALA 115 HA -0.08 -0.01 0.47 -0.75 4.34 3.97 1uwfA1 ALA 115 HB3 -0.21 0.00 0.14 -0.04 1.41 1.31 1uwfA1 GLY 116 H -0.04 0.19 0.17 -0.55 8.43 8.21 1uwfA1 GLY 116 HA2 -0.02 0.25 0.49 -0.51 4.01 4.22 1uwfA1 GLY 116 HA3 -0.02 0.00 0.27 -0.51 4.01 3.75 1uwfA1 GLY 117 H 0.00 0.56 0.21 -0.55 8.43 8.66 1uwfA1 GLY 117 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1uwfA1 GLY 117 HA3 0.01 0.10 0.56 -0.51 4.01 4.16 1uwfA1 VAL 118 H 0.03 0.13 0.14 -0.55 8.24 7.99 1uwfA1 VAL 118 HA 0.05 0.15 0.58 -0.75 4.13 4.16 1uwfA1 VAL 118 HB 0.04 0.01 0.19 -0.04 2.12 2.31 1uwfA1 VAL 118 HG13 0.05 -0.04 -0.14 -0.04 0.97 0.80 1uwfA1 VAL 118 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 1uwfA1 ALA 119 H 0.09 0.53 0.39 -0.55 8.40 8.86 1uwfA1 ALA 119 HA 0.08 0.10 0.48 -0.75 4.34 4.25 1uwfA1 ALA 119 HB3 0.14 0.01 -0.02 -0.04 1.41 1.49 1uwfA1 ILE 120 H 0.12 0.31 0.00 -0.55 8.25 8.14 1uwfA1 ILE 120 HA 0.11 0.03 0.74 -0.75 4.18 4.30 1uwfA1 ILE 120 HB 0.07 -0.02 0.04 -0.04 1.89 1.94 1uwfA1 ILE 120 HG12 0.06 -0.06 -0.14 -0.04 1.49 1.31 1uwfA1 ILE 120 HG13 0.28 0.01 -0.63 -0.04 1.21 0.83 1uwfA1 ILE 120 HG23 0.03 0.00 -0.19 -0.04 0.93 0.72 1uwfA1 ILE 120 HD13 -0.36 0.01 -0.17 -0.04 0.88 0.32 1uwfA1 LYS 121 H 0.07 0.10 0.07 -0.55 8.42 8.11 1uwfA1 LYS 121 HA 0.06 0.08 0.70 -0.75 4.32 4.40 1uwfA1 LYS 121 HB2 0.07 -0.05 0.05 -0.04 1.87 1.90 1uwfA1 LYS 121 HB3 0.06 0.11 -0.01 -0.04 1.79 1.91 1uwfA1 LYS 121 HG2 0.05 0.03 -0.05 -0.04 1.46 1.44 1uwfA1 LYS 121 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.42 1uwfA1 LYS 121 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.69 1uwfA1 LYS 121 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 1uwfA1 LYS 121 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1uwfA1 LYS 121 HE3 0.05 0.05 -0.02 -0.04 2.99 3.03 1uwfA1 ALA 122 H 0.05 0.07 0.02 -0.55 8.40 7.99 1uwfA1 ALA 122 HA 0.07 0.05 -0.12 -0.75 4.34 3.58 1uwfA1 ALA 122 HB3 0.04 0.01 0.00 -0.04 1.41 1.43 1uwfA1 GLY 123 H 0.11 0.59 0.11 -0.55 8.43 8.69 1uwfA1 GLY 123 HA2 0.15 0.02 0.35 -0.51 4.01 4.02 1uwfA1 GLY 123 HA3 0.09 0.02 0.38 -0.51 4.01 3.99 1uwfA1 SER 124 H 0.13 0.43 -0.37 -0.55 8.46 8.10 1uwfA1 SER 124 HA 0.20 0.12 0.62 -0.75 4.49 4.67 1uwfA1 SER 124 HB2 0.09 -0.05 0.07 -0.04 3.95 4.02 1uwfA1 SER 124 HB3 0.09 0.02 0.00 -0.04 3.93 4.01 1uwfA1 LEU 125 H 0.06 0.12 0.15 -0.55 8.37 8.15 1uwfA1 LEU 125 HA -0.76 0.17 0.60 -0.75 4.35 3.61 1uwfA1 LEU 125 HB2 -0.48 0.04 0.06 -0.04 1.64 1.22 1uwfA1 LEU 125 HB3 -0.17 -0.06 0.12 -0.04 1.64 1.49 1uwfA1 LEU 125 HG -0.42 -0.06 -0.34 -0.04 1.64 0.79 1uwfA1 LEU 125 HD13 -0.72 0.08 -0.06 -0.04 0.93 0.18 1uwfA1 LEU 125 HD23 -0.74 -0.00 -0.11 -0.04 0.89 -0.00 1uwfA1 ILE 126 H -0.17 0.73 0.43 -0.55 8.25 8.69 1uwfA1 ILE 126 HA 0.06 0.21 0.99 -0.75 4.18 4.69 1uwfA1 ILE 126 HB -0.01 -0.03 0.05 -0.04 1.89 1.85 1uwfA1 ILE 126 HG12 -0.05 0.12 -0.13 -0.04 1.49 1.39 1uwfA1 ILE 126 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.02 1uwfA1 ILE 126 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1uwfA1 ILE 126 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 1uwfA1 ALA 127 H -0.05 0.33 0.28 -0.55 8.40 8.42 1uwfA1 ALA 127 HA 0.43 0.22 0.57 -0.75 4.34 4.81 1uwfA1 ALA 127 HB3 0.23 0.02 -0.07 -0.04 1.41 1.55 1uwfA1 VAL 128 H 0.34 0.54 0.26 -0.55 8.24 8.84 1uwfA1 VAL 128 HA 0.10 0.28 1.02 -0.75 4.13 4.77 1uwfA1 VAL 128 HB 0.27 -0.05 0.09 -0.04 2.12 2.39 1uwfA1 VAL 128 HG13 0.07 0.00 -0.22 -0.04 0.97 0.79 1uwfA1 VAL 128 HG23 -0.26 -0.01 -0.19 -0.04 0.95 0.44 1uwfA1 LEU 129 H 0.28 0.70 0.32 -0.55 8.37 9.12 1uwfA1 LEU 129 HA 0.28 0.24 1.12 -0.75 4.35 5.23 1uwfA1 LEU 129 HB2 0.57 -0.01 0.13 -0.04 1.64 2.29 1uwfA1 LEU 129 HB3 0.42 0.03 0.00 -0.04 1.64 2.06 1uwfA1 LEU 129 HG 0.19 -0.06 -0.23 -0.04 1.64 1.50 1uwfA1 LEU 129 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1uwfA1 LEU 129 HD23 0.13 0.03 -0.11 -0.04 0.89 0.90 1uwfA1 ILE 130 H 0.25 0.67 0.31 -0.55 8.25 8.94 1uwfA1 ILE 130 HA 0.15 0.22 1.06 -0.75 4.18 4.86 1uwfA1 ILE 130 HB 0.12 -0.11 0.15 -0.04 1.89 2.01 1uwfA1 ILE 130 HG12 0.05 0.00 -0.16 -0.04 1.49 1.34 1uwfA1 ILE 130 HG13 0.12 0.01 -0.22 -0.04 1.21 1.07 1uwfA1 ILE 130 HG23 0.06 -0.00 -0.29 -0.04 0.93 0.65 1uwfA1 ILE 130 HD13 0.05 0.01 -0.12 -0.04 0.88 0.77 1uwfA1 LEU 131 H 0.09 0.75 0.34 -0.55 8.37 9.00 1uwfA1 LEU 131 HA 0.21 0.25 0.87 -0.75 4.35 4.93 1uwfA1 LEU 131 HB2 -1.18 -0.03 0.04 -0.04 1.64 0.44 1uwfA1 LEU 131 HB3 -0.04 0.00 0.24 -0.04 1.64 1.79 1uwfA1 LEU 131 HG -0.45 0.07 -0.07 -0.04 1.64 1.15 1uwfA1 LEU 131 HD13 -1.26 -0.01 -0.13 -0.04 0.93 -0.51 1uwfA1 LEU 131 HD23 -0.26 -0.01 -0.42 -0.04 0.89 0.16 1uwfA1 ARG 132 H 0.11 0.52 0.31 -0.55 8.46 8.84 1uwfA1 ARG 132 HA 0.10 0.32 1.07 -0.75 4.34 5.08 1uwfA1 ARG 132 HB2 0.06 -0.06 -0.06 -0.04 1.90 1.79 1uwfA1 ARG 132 HB3 0.05 -0.07 0.08 -0.04 1.80 1.82 1uwfA1 ARG 132 HG2 0.02 0.02 -0.30 -0.04 1.67 1.37 1uwfA1 ARG 132 HG3 0.03 0.05 -0.12 -0.04 1.67 1.60 1uwfA1 ARG 132 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.08 1uwfA1 ARG 132 HD3 0.02 -0.02 -0.11 -0.04 3.22 3.07 1uwfA1 GLN 133 H 0.09 0.70 0.31 -0.55 8.47 9.03 1uwfA1 GLN 133 HA -0.19 0.43 1.23 -0.75 4.36 5.09 1uwfA1 GLN 133 HB2 -0.69 -0.03 -0.14 -0.04 2.15 1.25 1uwfA1 GLN 133 HB3 0.05 -0.07 0.06 -0.04 2.02 2.01 1uwfA1 GLN 133 HG2 -0.58 0.18 0.00 -0.04 2.40 1.96 1uwfA1 GLN 133 HG3 -2.29 -0.04 -0.11 -0.04 2.39 -0.09 1uwfA1 GLN 133 HE21 0.10 -0.09 -0.17 -0.04 6.97 6.77 1uwfA1 GLN 133 HE22 -0.15 0.14 -0.23 -0.04 7.69 7.41 1uwfA1 THR 134 H -0.06 0.60 0.40 -0.55 8.28 8.68 1uwfA1 THR 134 HA -0.09 0.34 0.83 -0.75 4.39 4.71 1uwfA1 THR 134 HB 0.05 0.02 0.26 -0.04 4.32 4.60 1uwfA1 THR 134 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1uwfA1 ASN 135 H 0.06 0.38 0.30 -0.55 8.53 8.71 1uwfA1 ASN 135 HA -0.26 0.21 0.82 -0.75 4.76 4.78 1uwfA1 ASN 135 HB2 -0.04 -0.06 0.22 -0.04 2.88 2.96 1uwfA1 ASN 135 HB3 -0.06 0.10 -0.11 -0.04 2.79 2.68 1uwfA1 ASN 135 HD21 0.12 -0.08 -0.04 -0.04 7.03 6.99 1uwfA1 ASN 135 HD22 0.07 0.10 -0.11 -0.04 7.74 7.76 1uwfA1 ASN 136 H -0.06 0.27 0.28 -0.55 8.53 8.47 1uwfA1 ASN 136 HA 0.17 0.22 0.83 -0.75 4.76 5.22 1uwfA1 ASN 136 HB2 0.13 0.03 0.21 -0.04 2.88 3.22 1uwfA1 ASN 136 HB3 0.26 0.01 0.07 -0.04 2.79 3.08 1uwfA1 ASN 136 HD21 0.00 0.07 0.03 -0.04 7.03 7.10 1uwfA1 ASN 136 HD22 0.07 0.01 0.05 -0.04 7.74 7.83 1uwfA1 TYR 137 H 0.15 -0.04 -0.21 -0.55 8.29 7.64 1uwfA1 TYR 137 HA 0.00 0.27 0.96 -0.75 4.56 5.05 1uwfA1 TYR 137 HB2 -0.02 -0.04 -0.02 -0.04 3.06 2.94 1uwfA1 TYR 137 HB3 0.01 -0.07 0.07 -0.04 2.98 2.96 1uwfA1 TYR 137 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 1uwfA1 TYR 137 HE2 0.08 0.00 -0.04 -0.04 6.85 6.85 1uwfA1 ASN 138 H 0.11 0.06 0.08 -0.55 8.53 8.23 1uwfA1 ASN 138 HA -0.10 0.24 0.63 -0.75 4.76 4.78 1uwfA1 ASN 138 HB2 -0.04 -0.11 0.20 -0.04 2.88 2.89 1uwfA1 ASN 138 HB3 -0.18 0.14 -0.11 -0.04 2.79 2.61 1uwfA1 ASN 138 HD21 0.23 0.03 -0.04 -0.04 7.03 7.21 1uwfA1 ASN 138 HD22 0.19 0.07 -0.05 -0.04 7.74 7.91 1uwfA1 SER 139 H -0.03 0.15 0.12 -0.55 8.46 8.14 1uwfA1 SER 139 HA -0.05 0.21 0.55 -0.75 4.49 4.45 1uwfA1 SER 139 HB2 -0.05 0.04 0.15 -0.04 3.95 4.05 1uwfA1 SER 139 HB3 -0.04 0.01 0.08 -0.04 3.93 3.95 1uwfA1 ASP 140 H -0.07 -0.06 -0.42 -0.55 8.40 7.30 1uwfA1 ASP 140 HA -0.50 0.02 0.34 -0.75 4.63 3.73 1uwfA1 ASP 140 HB2 -0.11 -0.07 0.03 -0.04 2.71 2.51 1uwfA1 ASP 140 HB3 -0.62 0.07 -0.06 -0.04 2.70 2.04 1uwfA1 ASP 141 H -0.79 0.15 0.09 -0.55 8.40 7.31 1uwfA1 ASP 141 HA -0.21 0.20 0.76 -0.75 4.63 4.62 1uwfA1 ASP 141 HB2 -0.13 0.11 -0.10 -0.04 2.71 2.55 1uwfA1 ASP 141 HB3 -0.13 -0.05 0.22 -0.04 2.70 2.70 1uwfA1 PHE 142 H -0.09 0.62 0.24 -0.55 8.34 8.56 1uwfA1 PHE 142 HA -0.04 0.23 1.03 -0.75 4.62 5.09 1uwfA1 PHE 142 HB2 0.18 -0.02 -0.05 -0.04 3.15 3.21 1uwfA1 PHE 142 HB3 -0.15 0.12 -0.32 -0.04 3.06 2.67 1uwfA1 PHE 142 HD2 0.05 0.10 -0.04 -0.04 7.28 7.34 1uwfA1 PHE 142 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 1uwfA1 PHE 142 HZ 0.03 0.00 -0.01 -0.04 7.32 7.29 1uwfA1 GLN 143 H 0.03 0.25 0.21 -0.55 8.47 8.42 1uwfA1 GLN 143 HA 0.11 0.31 1.10 -0.75 4.36 5.11 1uwfA1 GLN 143 HB2 -0.05 -0.00 0.15 -0.04 2.15 2.21 1uwfA1 GLN 143 HB3 -0.03 -0.02 -0.06 -0.04 2.02 1.87 1uwfA1 GLN 143 HG2 0.04 0.02 -0.14 -0.04 2.40 2.27 1uwfA1 GLN 143 HG3 0.03 0.00 -0.20 -0.04 2.39 2.18 1uwfA1 GLN 143 HE21 0.01 -0.00 -0.09 -0.04 6.97 6.85 1uwfA1 GLN 143 HE22 0.02 -0.01 -0.12 -0.04 7.69 7.55 1uwfA1 PHE 144 H 0.19 0.91 0.31 -0.55 8.34 9.20 1uwfA1 PHE 144 HA -0.37 0.09 0.83 -0.75 4.62 4.42 1uwfA1 PHE 144 HB2 -0.14 -0.02 0.18 -0.04 3.15 3.13 1uwfA1 PHE 144 HB3 -0.54 0.00 -0.04 -0.04 3.06 2.44 1uwfA1 PHE 144 HD2 -0.08 0.04 -0.20 -0.04 7.28 7.00 1uwfA1 PHE 144 HE2 0.08 0.08 -0.17 -0.04 7.38 7.32 1uwfA1 PHE 144 HZ 0.18 0.11 -0.10 -0.04 7.32 7.47 1uwfA1 VAL 145 H -0.40 0.81 0.30 -0.55 8.24 8.40 1uwfA1 VAL 145 HA -0.15 0.09 0.80 -0.75 4.13 4.12 1uwfA1 VAL 145 HB -0.20 -0.01 0.21 -0.04 2.12 2.08 1uwfA1 VAL 145 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.65 1uwfA1 VAL 145 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.75 1uwfA1 TRP 146 H 0.13 0.76 0.38 -0.55 7.97 8.70 1uwfA1 TRP 146 HA 0.03 0.28 1.00 -0.75 4.62 5.18 1uwfA1 TRP 146 HB2 0.18 -0.06 0.21 -0.04 3.23 3.52 1uwfA1 TRP 146 HB3 0.10 -0.02 -0.06 -0.04 3.23 3.21 1uwfA1 TRP 146 HD1 -0.12 0.05 0.01 -0.04 7.22 7.12 1uwfA1 TRP 146 HE1 -0.69 -0.03 -0.07 -0.04 10.20 9.37 1uwfA1 TRP 146 HE3 0.04 0.03 -0.23 -0.04 7.59 7.39 1uwfA1 TRP 146 HZ2 -0.17 -0.00 -0.17 -0.04 7.44 7.06 1uwfA1 TRP 146 HZ3 0.05 0.02 -0.28 -0.04 7.13 6.87 1uwfA1 TRP 146 HH2 0.03 -0.01 -0.33 -0.04 7.19 6.84 1uwfA1 ASN 147 H 0.13 0.70 0.34 -0.55 8.53 9.16 1uwfA1 ASN 147 HA -0.02 0.14 0.93 -0.75 4.76 5.06 1uwfA1 ASN 147 HB2 0.13 -0.05 0.16 -0.04 2.88 3.08 1uwfA1 ASN 147 HB3 -0.06 0.01 0.01 -0.04 2.79 2.71 1uwfA1 ASN 147 HD21 -0.03 0.01 -0.11 -0.04 7.03 6.86 1uwfA1 ASN 147 HD22 0.04 -0.03 -0.15 -0.04 7.74 7.55 1uwfA1 ILE 148 H -0.06 0.74 0.38 -0.55 8.25 8.76 1uwfA1 ILE 148 HA -0.01 0.21 0.84 -0.75 4.18 4.47 1uwfA1 ILE 148 HB -0.03 -0.13 0.16 -0.04 1.89 1.85 1uwfA1 ILE 148 HG12 0.09 0.11 -0.10 -0.04 1.49 1.56 1uwfA1 ILE 148 HG13 0.04 -0.03 -0.12 -0.04 1.21 1.06 1uwfA1 ILE 148 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1uwfA1 ILE 148 HD13 0.13 -0.01 -0.31 -0.04 0.88 0.65 1uwfA1 TYR 149 H 0.02 0.78 0.44 -0.55 8.29 8.98 1uwfA1 TYR 149 HA -0.00 0.19 1.04 -0.75 4.56 5.03 1uwfA1 TYR 149 HB2 -0.25 -0.02 0.01 -0.04 3.06 2.75 1uwfA1 TYR 149 HB3 0.12 0.08 -0.19 -0.04 2.98 2.95 1uwfA1 TYR 149 HD2 -0.11 0.12 -0.35 -0.04 7.15 6.77 1uwfA1 TYR 149 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.68 1uwfA1 ALA 150 H 0.14 0.64 0.20 -0.55 8.40 8.83 1uwfA1 ALA 150 HA 0.08 0.14 0.70 -0.75 4.34 4.51 1uwfA1 ALA 150 HB3 0.05 0.03 0.02 -0.04 1.41 1.48 1uwfA1 ASN 151 H 0.09 0.66 0.36 -0.55 8.53 9.09 1uwfA1 ASN 151 HA 0.11 0.10 0.64 -0.75 4.76 4.86 1uwfA1 ASN 151 HB2 0.07 0.04 0.00 -0.04 2.88 2.95 1uwfA1 ASN 151 HB3 0.05 -0.01 0.00 -0.04 2.79 2.79 1uwfA1 ASN 151 HD21 0.12 0.03 -0.26 -0.04 7.03 6.88 1uwfA1 ASN 151 HD22 0.07 -0.03 -0.32 -0.04 7.74 7.42 1uwfA1 ASN 152 H 0.05 0.17 -0.02 -0.55 8.53 8.19 1uwfA1 ASN 152 HA 0.04 0.12 0.81 -0.75 4.76 4.98 1uwfA1 ASN 152 HB2 0.03 0.04 0.12 -0.04 2.88 3.02 1uwfA1 ASN 152 HB3 0.03 0.04 -0.15 -0.04 2.79 2.67 1uwfA1 ASN 152 HD21 0.02 0.33 -0.15 -0.04 7.03 7.20 1uwfA1 ASN 152 HD22 0.03 0.33 -0.12 -0.04 7.74 7.94 1uwfA1 ASP 153 H 0.04 0.10 0.17 -0.55 8.40 8.16 1uwfA1 ASP 153 HA 0.05 0.22 0.53 -0.75 4.63 4.68 1uwfA1 ASP 153 HB2 0.04 -0.01 0.10 -0.04 2.71 2.80 1uwfA1 ASP 153 HB3 0.04 0.05 0.02 -0.04 2.70 2.77 1uwfA1 VAL 154 H 0.07 0.45 0.30 -0.55 8.24 8.51 1uwfA1 VAL 154 HA 0.06 0.30 0.86 -0.75 4.13 4.59 1uwfA1 VAL 154 HB 0.12 -0.16 0.07 -0.04 2.12 2.11 1uwfA1 VAL 154 HG13 0.16 0.03 -0.27 -0.04 0.97 0.85 1uwfA1 VAL 154 HG23 0.02 0.07 -0.25 -0.04 0.95 0.74 1uwfA1 VAL 155 H 0.06 1.01 0.33 -0.55 8.24 9.08 1uwfA1 VAL 155 HA 0.05 0.20 1.02 -0.75 4.13 4.66 1uwfA1 VAL 155 HB 0.03 0.08 0.13 -0.04 2.12 2.31 1uwfA1 VAL 155 HG13 0.02 -0.03 -0.29 -0.04 0.97 0.63 1uwfA1 VAL 155 HG23 0.03 -0.03 -0.17 -0.04 0.95 0.75 1uwfA1 VAL 156 H 0.03 0.70 0.24 -0.55 8.24 8.65 1uwfA1 VAL 156 HA 0.02 0.39 0.93 -0.75 4.13 4.71 1uwfA1 VAL 156 HB -0.03 -0.15 -0.02 -0.04 2.12 1.88 1uwfA1 VAL 156 HG13 -0.06 0.07 -0.11 -0.04 0.97 0.84 1uwfA1 VAL 156 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.75 1uwfA1 PRO 157 HA 0.01 -0.06 0.40 -0.51 4.44 4.28 1uwfA1 PRO 157 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1uwfA1 PRO 157 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1uwfA1 PRO 157 HG2 0.01 0.02 -0.03 -0.04 2.03 1.98 1uwfA1 PRO 157 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 1uwfA1 PRO 157 HD2 0.01 0.10 0.02 -0.04 3.68 3.76 1uwfA1 PRO 157 HD3 0.02 0.29 0.01 -0.04 3.65 3.93 1uwfA1 THR 158 H 0.00 0.07 0.11 -0.55 8.28 7.92 1uwfA1 THR 158 HA -0.01 0.36 0.83 -0.75 4.39 4.82 1uwfA1 THR 158 HB -0.00 0.04 0.09 -0.04 4.32 4.40 1uwfA1 THR 158 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.21