============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 13 1.000 4.924 54.410 29.113 -99.200 -91.000 PHE 14 1.000 10.602 60.724 27.273 -99.200 -91.000 PHE 17 1.000 15.648 56.536 32.797 -99.200 -91.000 TRP 22 1.040 13.600 53.357 38.551 -99.200 -91.000 TRP6 22 1.020 13.595 51.747 36.814 -99.200 -91.000 TRP 25 1.040 18.599 53.781 39.776 -99.200 -91.000 TRP6 25 1.020 19.224 52.268 38.039 -99.200 -91.000 TYR 32 0.840 14.131 54.477 27.872 -99.200 -91.000 HIS 33 0.900 10.433 59.091 22.590 -99.200 -91.000 TYR 36 0.840 2.287 50.219 25.695 -99.200 -91.000 HIS 44 0.900 -6.752 35.403 12.769 -99.200 -91.000 PHE 47 1.000 12.426 31.804 4.864 -99.200 -91.000 HIS 48 0.900 11.514 29.918 14.042 -99.200 -91.000 HIS 54 0.900 4.212 26.595 4.356 -99.200 -91.000 TYR 55 0.840 6.129 22.625 9.105 -99.200 -91.000 TYR 73 0.840 24.047 51.688 35.338 -99.200 -91.000 TYR 74 0.840 25.527 58.317 41.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4yD1 CYS 4 HA -0.02 -0.05 0.15 -0.75 4.58 3.90 1s4yD1 CYS 4 HB2 -0.02 -0.01 -0.14 -0.04 2.97 2.75 1s4yD1 CYS 4 HB3 -0.02 0.02 0.06 -0.04 2.97 2.99 1s4yD1 ASP 5 H -0.01 0.28 0.17 -0.55 8.40 8.29 1s4yD1 ASP 5 HA -0.01 0.10 0.38 -0.75 4.63 4.35 1s4yD1 ASP 5 HB2 -0.01 0.06 -0.05 -0.04 2.71 2.67 1s4yD1 ASP 5 HB3 -0.01 0.19 0.24 -0.04 2.70 3.08 1s4yD1 GLY 6 H -0.01 0.16 0.15 -0.55 8.43 8.19 1s4yD1 GLY 6 HA2 -0.01 0.17 0.64 -0.51 4.01 4.31 1s4yD1 GLY 6 HA3 -0.01 0.02 0.38 -0.51 4.01 3.89 1s4yD1 LYS 7 H -0.01 -0.02 -0.46 -0.55 8.42 7.38 1s4yD1 LYS 7 HA -0.01 0.25 0.92 -0.75 4.32 4.72 1s4yD1 VAL 8 H -0.01 0.03 0.11 -0.55 8.24 7.82 1s4yD1 VAL 8 HA -0.02 0.25 0.85 -0.75 4.13 4.46 1s4yD1 VAL 8 HB -0.01 -0.05 0.11 -0.04 2.12 2.12 1s4yD1 VAL 8 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.69 1s4yD1 VAL 8 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1s4yD1 ASN 9 H -0.02 0.20 0.00 -0.55 8.53 8.17 1s4yD1 ASN 9 HA -0.01 0.22 0.69 -0.75 4.76 4.90 1s4yD1 ASN 9 HB2 -0.01 -0.01 0.18 -0.04 2.88 2.99 1s4yD1 ASN 9 HB3 -0.00 0.01 0.10 -0.04 2.79 2.85 1s4yD1 ASN 9 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1s4yD1 ASN 9 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1s4yD1 ILE 10 H -0.01 0.23 -0.44 -0.55 8.25 7.48 1s4yD1 ILE 10 HA 0.00 0.11 0.60 -0.75 4.18 4.15 1s4yD1 ILE 10 HB 0.01 0.07 0.06 -0.04 1.89 1.99 1s4yD1 ILE 10 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.44 1s4yD1 ILE 10 HG13 -0.01 0.11 -0.28 -0.04 1.21 0.98 1s4yD1 ILE 10 HG23 0.00 -0.03 -0.00 -0.04 0.93 0.86 1s4yD1 ILE 10 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1s4yD1 CYS 11 H 0.01 0.17 0.08 -0.55 8.50 8.21 1s4yD1 CYS 11 HA -0.01 0.11 0.29 -0.75 4.58 4.23 1s4yD1 CYS 11 HB2 0.01 0.06 -0.27 -0.04 2.97 2.73 1s4yD1 CYS 11 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.85 1s4yD1 CYS 12 H -0.04 0.57 0.26 -0.55 8.50 8.75 1s4yD1 CYS 12 HA -0.02 0.04 0.42 -0.75 4.58 4.26 1s4yD1 CYS 12 HB2 -0.04 -0.00 0.07 -0.04 2.97 2.96 1s4yD1 CYS 12 HB3 -0.03 0.03 -0.16 -0.04 2.97 2.77 1s4yD1 LYS 13 H -0.04 0.16 0.13 -0.55 8.42 8.11 1s4yD1 LYS 13 HA -0.09 0.10 0.49 -0.75 4.32 4.06 1s4yD1 LYS 13 HB2 -0.03 -0.11 0.02 -0.04 1.87 1.71 1s4yD1 LYS 13 HB3 -0.04 0.03 0.11 -0.04 1.79 1.84 1s4yD1 LYS 13 HG2 -0.04 0.06 -0.23 -0.04 1.46 1.21 1s4yD1 LYS 13 HG3 -0.01 -0.10 -0.35 -0.04 1.46 0.97 1s4yD1 LYS 13 HD2 -0.01 -0.07 -0.13 -0.04 1.69 1.44 1s4yD1 LYS 13 HD3 0.01 0.09 -0.12 -0.04 1.68 1.63 1s4yD1 LYS 13 HE2 -0.01 0.10 0.05 -0.04 2.99 3.09 1s4yD1 LYS 13 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 1s4yD1 LYS 14 H -0.33 0.76 0.42 -0.55 8.42 8.71 1s4yD1 LYS 14 HA -0.16 0.12 0.89 -0.75 4.32 4.42 1s4yD1 LYS 14 HB2 -1.36 0.05 0.08 -0.04 1.87 0.60 1s4yD1 LYS 14 HB3 -0.48 0.04 -0.01 -0.04 1.79 1.30 1s4yD1 LYS 14 HG2 -0.17 0.03 -0.02 -0.04 1.46 1.26 1s4yD1 LYS 14 HG3 -0.29 0.02 -0.15 -0.04 1.46 1.00 1s4yD1 LYS 14 HD2 -0.13 -0.00 -0.05 -0.04 1.69 1.47 1s4yD1 LYS 14 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 1s4yD1 LYS 14 HE2 -0.17 0.01 -0.05 -0.04 2.99 2.74 1s4yD1 LYS 14 HE3 -0.26 0.01 -0.12 -0.04 2.99 2.58 1s4yD1 GLN 15 H -0.01 0.13 0.12 -0.55 8.47 8.17 1s4yD1 GLN 15 HA 0.08 0.05 0.32 -0.75 4.36 4.06 1s4yD1 GLN 15 HB2 0.02 0.03 0.11 -0.04 2.15 2.26 1s4yD1 GLN 15 HB3 0.07 -0.03 -0.09 -0.04 2.02 1.93 1s4yD1 GLN 15 HG2 -0.07 -0.02 -0.03 -0.04 2.40 2.24 1s4yD1 GLN 15 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.33 1s4yD1 GLN 15 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.90 1s4yD1 GLN 15 HE22 -0.09 -0.03 -0.01 -0.04 7.69 7.52 1s4yD1 PHE 16 H 0.24 0.15 -0.08 -0.55 8.34 8.09 1s4yD1 PHE 16 HA 0.11 0.02 0.40 -0.75 4.62 4.40 1s4yD1 PHE 16 HB2 0.35 0.10 -0.30 -0.04 3.15 3.27 1s4yD1 PHE 16 HB3 0.13 0.30 0.02 -0.04 3.06 3.47 1s4yD1 PHE 16 HD2 -0.03 0.08 -0.03 -0.04 7.28 7.25 1s4yD1 PHE 16 HE2 -0.15 -0.05 -0.03 -0.04 7.38 7.11 1s4yD1 PHE 16 HZ -0.15 -0.05 -0.00 -0.04 7.32 7.08 1s4yD1 PHE 17 H -0.09 0.13 0.04 -0.55 8.34 7.86 1s4yD1 PHE 17 HA -0.32 0.12 0.83 -0.75 4.62 4.50 1s4yD1 PHE 17 HB2 -0.08 -0.02 0.01 -0.04 3.15 3.01 1s4yD1 PHE 17 HB3 -0.30 -0.00 0.06 -0.04 3.06 2.77 1s4yD1 PHE 17 HD2 -0.66 -0.04 -0.30 -0.04 7.28 6.25 1s4yD1 PHE 17 HE2 -0.32 -0.02 -0.19 -0.04 7.38 6.81 1s4yD1 PHE 17 HZ -0.18 -0.03 -0.19 -0.04 7.32 6.87 1s4yD1 VAL 18 H -1.14 0.96 0.49 -0.55 8.24 8.00 1s4yD1 VAL 18 HA -0.66 0.18 1.08 -0.75 4.13 3.97 1s4yD1 VAL 18 HB -1.26 -0.06 0.20 -0.04 2.12 0.95 1s4yD1 VAL 18 HG13 -0.49 -0.01 -0.14 -0.04 0.97 0.29 1s4yD1 VAL 18 HG23 -0.38 0.02 0.05 -0.04 0.95 0.60 1s4yD1 SER 19 H -0.47 0.25 0.12 -0.55 8.46 7.82 1s4yD1 SER 19 HA -0.44 0.17 0.89 -0.75 4.49 4.36 1s4yD1 SER 19 HB2 -0.03 0.08 0.05 -0.04 3.95 4.01 1s4yD1 SER 19 HB3 -0.15 0.02 0.18 -0.04 3.93 3.94 1s4yD1 PHE 20 H -0.21 0.68 0.29 -0.55 8.34 8.55 1s4yD1 PHE 20 HA -0.11 0.04 0.31 -0.75 4.62 4.11 1s4yD1 PHE 20 HB2 -0.04 0.21 0.18 -0.04 3.15 3.45 1s4yD1 PHE 20 HB3 -0.01 -0.11 -0.12 -0.04 3.06 2.78 1s4yD1 PHE 20 HD2 0.02 0.05 -0.21 -0.04 7.28 7.10 1s4yD1 PHE 20 HE2 0.15 0.02 -0.18 -0.04 7.38 7.33 1s4yD1 PHE 20 HZ 0.00 0.01 -0.12 -0.04 7.32 7.17 1s4yD1 LYS 21 H 0.06 0.17 -0.08 -0.55 8.42 8.02 1s4yD1 LYS 21 HA 0.08 -0.01 0.27 -0.75 4.32 3.90 1s4yD1 LYS 21 HB2 0.05 0.05 0.07 -0.04 1.87 1.99 1s4yD1 LYS 21 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1s4yD1 LYS 21 HG2 0.01 -0.09 -0.14 -0.04 1.46 1.19 1s4yD1 LYS 21 HG3 0.02 0.05 -0.26 -0.04 1.46 1.23 1s4yD1 LYS 21 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1s4yD1 LYS 21 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 1s4yD1 LYS 21 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1s4yD1 LYS 21 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1s4yD1 ASP 22 H -0.04 0.08 -0.44 -0.55 8.40 7.45 1s4yD1 ASP 22 HA -0.02 0.11 0.61 -0.75 4.63 4.57 1s4yD1 ILE 23 H -0.14 0.31 0.06 -0.55 8.25 7.92 1s4yD1 ILE 23 HA -0.12 0.06 0.13 -0.75 4.18 3.49 1s4yD1 ILE 23 HB -0.59 0.02 0.13 -0.04 1.89 1.41 1s4yD1 ILE 23 HG12 -0.20 0.15 0.16 -0.04 1.49 1.56 1s4yD1 ILE 23 HG13 -0.81 -0.10 -0.16 -0.04 1.21 0.10 1s4yD1 ILE 23 HG23 -0.33 0.02 0.08 -0.04 0.93 0.65 1s4yD1 ILE 23 HD13 -1.02 -0.00 -0.03 -0.04 0.88 -0.22 1s4yD1 GLY 24 H 0.05 0.24 -0.56 -0.55 8.43 7.61 1s4yD1 GLY 24 HA2 0.16 0.04 0.32 -0.51 4.01 4.02 1s4yD1 GLY 24 HA3 0.24 0.19 0.85 -0.51 4.01 4.78 1s4yD1 TRP 25 H 0.29 0.30 0.00 -0.55 7.97 8.01 1s4yD1 TRP 25 HA 0.17 0.15 0.48 -0.75 4.62 4.66 1s4yD1 TRP 25 HB2 0.08 0.01 0.07 -0.04 3.23 3.35 1s4yD1 TRP 25 HB3 -0.55 -0.00 0.07 -0.04 3.23 2.71 1s4yD1 TRP 25 HD1 0.25 -0.06 -0.53 -0.04 7.22 6.85 1s4yD1 TRP 25 HE1 0.19 0.04 -0.05 -0.04 10.20 10.34 1s4yD1 TRP 25 HE3 0.10 -0.01 -0.05 -0.04 7.59 7.59 1s4yD1 TRP 25 HZ2 0.15 0.01 -0.02 -0.04 7.44 7.54 1s4yD1 TRP 25 HZ3 0.23 0.02 -0.04 -0.04 7.13 7.30 1s4yD1 TRP 25 HH2 0.16 0.01 -0.02 -0.04 7.19 7.31 1s4yD1 ASN 26 H 0.16 0.18 -0.33 -0.55 8.53 8.00 1s4yD1 ASN 26 HA -0.02 0.22 0.44 -0.75 4.76 4.64 1s4yD1 ASN 26 HB2 0.07 0.08 0.01 -0.04 2.88 3.00 1s4yD1 ASN 26 HB3 0.10 -0.15 -0.12 -0.04 2.79 2.59 1s4yD1 ASN 26 HD21 0.06 0.04 -0.06 -0.04 7.03 7.03 1s4yD1 ASN 26 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.69 1s4yD1 ASP 27 H 0.15 0.17 -0.33 -0.55 8.40 7.83 1s4yD1 ASP 27 HA 0.09 0.13 0.61 -0.75 4.63 4.70 1s4yD1 ASP 27 HB2 0.05 0.01 0.03 -0.04 2.71 2.76 1s4yD1 ASP 27 HB3 0.07 -0.02 0.05 -0.04 2.70 2.77 1s4yD1 TRP 28 H 0.27 0.15 -0.12 -0.55 7.97 7.72 1s4yD1 TRP 28 HA 0.23 0.21 1.02 -0.75 4.62 5.32 1s4yD1 TRP 28 HB2 0.11 0.11 0.19 -0.04 3.23 3.60 1s4yD1 TRP 28 HB3 0.00 -0.02 0.03 -0.04 3.23 3.19 1s4yD1 TRP 28 HD1 -0.07 -0.04 0.06 -0.04 7.22 7.13 1s4yD1 TRP 28 HE1 -0.95 -0.03 -0.01 -0.04 10.20 9.16 1s4yD1 TRP 28 HE3 0.15 0.06 -0.07 -0.04 7.59 7.70 1s4yD1 TRP 28 HZ2 -1.49 -0.01 -0.04 -0.04 7.44 5.86 1s4yD1 TRP 28 HZ3 -0.78 -0.05 -0.11 -0.04 7.13 6.15 1s4yD1 TRP 28 HH2 -0.54 -0.01 -0.06 -0.04 7.19 6.53 1s4yD1 ILE 29 H -0.34 0.39 0.02 -0.55 8.25 7.77 1s4yD1 ILE 29 HA -0.25 0.09 1.01 -0.75 4.18 4.28 1s4yD1 ILE 29 HB -0.73 -0.04 0.03 -0.04 1.89 1.10 1s4yD1 ILE 29 HG12 -1.38 0.01 -0.11 -0.04 1.49 -0.02 1s4yD1 ILE 29 HG13 -2.28 -0.05 -0.14 -0.04 1.21 -1.29 1s4yD1 ILE 29 HG23 -0.70 0.01 -0.24 -0.04 0.93 -0.04 1s4yD1 ILE 29 HD13 -1.51 -0.03 -0.09 -0.04 0.88 -0.79 1s4yD1 ILE 30 H -0.06 0.25 0.19 -0.55 8.25 8.09 1s4yD1 ILE 30 HA 0.01 0.10 0.50 -0.75 4.18 4.04 1s4yD1 ILE 30 HB -0.07 -0.01 -0.02 -0.04 1.89 1.75 1s4yD1 ILE 30 HG12 -0.09 -0.02 -0.07 -0.04 1.49 1.28 1s4yD1 ILE 30 HG13 -0.02 0.04 -0.15 -0.04 1.21 1.04 1s4yD1 ILE 30 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1s4yD1 ILE 30 HD13 -0.43 -0.01 -0.21 -0.04 0.88 0.18 1s4yD1 ALA 31 H -0.06 0.44 0.15 -0.55 8.40 8.38 1s4yD1 ALA 31 HA 0.03 0.02 0.58 -0.75 4.34 4.22 1s4yD1 ALA 31 HB3 0.00 -0.01 -0.08 -0.04 1.41 1.28 1s4yD1 PRO 32 HA 0.07 0.05 0.38 -0.51 4.44 4.43 1s4yD1 PRO 32 HB2 0.13 -0.02 0.21 -0.04 2.28 2.55 1s4yD1 PRO 32 HB3 0.08 0.01 0.18 -0.04 2.02 2.25 1s4yD1 PRO 32 HG2 0.22 -0.00 -0.10 -0.04 2.03 2.11 1s4yD1 PRO 32 HG3 0.06 0.03 0.09 -0.04 2.03 2.18 1s4yD1 PRO 32 HD2 0.15 0.05 0.11 -0.04 3.68 3.95 1s4yD1 PRO 32 HD3 0.02 0.29 0.49 -0.04 3.65 4.42 1s4yD1 SER 33 H 0.11 0.12 0.19 -0.55 8.46 8.33 1s4yD1 SER 33 HA 0.17 0.17 0.58 -0.75 4.49 4.66 1s4yD1 SER 33 HB2 0.09 -0.01 0.14 -0.04 3.95 4.13 1s4yD1 SER 33 HB3 0.08 0.03 0.18 -0.04 3.93 4.19 1s4yD1 GLY 34 H 0.09 0.16 0.04 -0.55 8.43 8.17 1s4yD1 GLY 34 HA2 -0.60 0.10 0.13 -0.51 4.01 3.13 1s4yD1 GLY 34 HA3 -0.60 0.14 0.71 -0.51 4.01 3.75 1s4yD1 TYR 35 H -1.21 0.59 0.36 -0.55 8.29 7.47 1s4yD1 TYR 35 HA -0.13 0.06 0.42 -0.75 4.56 4.15 1s4yD1 TYR 35 HB2 -0.04 -0.03 0.06 -0.04 3.06 3.01 1s4yD1 TYR 35 HB3 -0.08 0.19 -0.19 -0.04 2.98 2.85 1s4yD1 TYR 35 HD2 -0.26 -0.03 -0.40 -0.04 7.15 6.41 1s4yD1 TYR 35 HE2 -0.12 0.12 -0.05 -0.04 6.85 6.76 1s4yD1 HIS 36 H 0.14 0.20 0.09 -0.55 8.41 8.29 1s4yD1 HIS 36 HA -0.03 0.13 0.60 -0.75 4.63 4.58 1s4yD1 HIS 36 HB2 0.12 0.02 0.23 -0.04 3.26 3.60 1s4yD1 HIS 36 HB3 0.09 0.00 0.04 -0.04 3.20 3.29 1s4yD1 HIS 36 HD2 0.13 0.03 0.06 -0.04 6.97 7.14 1s4yD1 HIS 36 HE1 -0.20 0.02 -0.05 -0.04 7.75 7.47 1s4yD1 ALA 37 H -0.49 0.24 0.29 -0.55 8.40 7.89 1s4yD1 ALA 37 HA 0.22 0.07 0.92 -0.75 4.34 4.80 1s4yD1 ALA 37 HB3 -0.02 -0.01 0.20 -0.04 1.41 1.54 1s4yD1 ASN 38 H 0.16 0.09 -0.00 -0.55 8.53 8.23 1s4yD1 ASN 38 HA 0.27 0.05 0.35 -0.75 4.76 4.68 1s4yD1 ASN 38 HB2 0.09 0.04 0.12 -0.04 2.88 3.09 1s4yD1 ASN 38 HB3 0.06 0.13 0.08 -0.04 2.79 3.01 1s4yD1 ASN 38 HD21 0.10 -0.10 0.02 -0.04 7.03 7.01 1s4yD1 ASN 38 HD22 0.08 0.66 0.14 -0.04 7.74 8.58 1s4yD1 TYR 39 H -0.00 0.48 0.27 -0.55 8.29 8.49 1s4yD1 TYR 39 HA -0.00 0.01 0.31 -0.75 4.56 4.13 1s4yD1 TYR 39 HB2 -0.07 -0.01 0.11 -0.04 3.06 3.06 1s4yD1 TYR 39 HB3 -0.10 0.23 0.03 -0.04 2.98 3.10 1s4yD1 TYR 39 HD2 -0.05 0.07 -0.29 -0.04 7.15 6.83 1s4yD1 TYR 39 HE2 0.00 0.05 -0.14 -0.04 6.85 6.72 1s4yD1 CYS 40 H 0.08 0.19 0.10 -0.55 8.50 8.32 1s4yD1 CYS 40 HA -0.08 0.23 0.73 -0.75 4.58 4.69 1s4yD1 CYS 40 HB2 0.03 0.11 0.02 -0.04 2.97 3.09 1s4yD1 CYS 40 HB3 0.00 -0.02 -0.29 -0.04 2.97 2.62 1s4yD1 GLU 41 H -0.12 0.47 0.28 -0.55 8.60 8.68 1s4yD1 GLU 41 HA 0.02 0.14 0.11 -0.75 4.29 3.81 1s4yD1 GLY 42 H 0.01 0.23 0.14 -0.55 8.43 8.27 1s4yD1 GLY 42 HA2 -0.00 0.04 0.12 -0.51 4.01 3.67 1s4yD1 GLY 42 HA3 -0.01 0.26 0.47 -0.51 4.01 4.22 1s4yD1 GLU 43 H 0.01 0.54 0.12 -0.55 8.60 8.72 1s4yD1 GLU 43 HA 0.02 0.11 0.87 -0.75 4.29 4.53 1s4yD1 GLU 43 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 1s4yD1 GLU 43 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 1s4yD1 GLU 43 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 1s4yD1 GLU 43 HG3 0.00 -0.09 -0.14 -0.04 2.34 2.08 1s4yD1 CYS 44 H 0.03 0.17 0.21 -0.55 8.50 8.37 1s4yD1 CYS 44 HA 0.06 0.10 0.48 -0.75 4.58 4.46 1s4yD1 CYS 44 HB2 0.03 0.04 0.06 -0.04 2.97 3.06 1s4yD1 CYS 44 HB3 0.03 0.10 0.03 -0.04 2.97 3.08 1s4yD1 PRO 45 HA 0.03 0.05 0.30 -0.51 4.44 4.32 1s4yD1 PRO 45 HB2 -0.07 0.12 -0.05 -0.04 2.28 2.23 1s4yD1 PRO 45 HB3 -0.02 0.07 0.03 -0.04 2.02 2.06 1s4yD1 PRO 45 HG2 -0.11 0.02 -0.07 -0.04 2.03 1.83 1s4yD1 PRO 45 HG3 -0.03 0.05 0.03 -0.04 2.03 2.03 1s4yD1 PRO 45 HD2 0.13 0.08 0.30 -0.04 3.68 4.15 1s4yD1 PRO 45 HD3 0.04 0.10 0.19 -0.04 3.65 3.94 1s4yD1 SER 46 H 0.02 0.15 0.12 -0.55 8.46 8.21 1s4yD1 SER 46 HA 0.12 0.10 0.80 -0.75 4.49 4.75 1s4yD1 SER 46 HB2 0.03 -0.01 0.17 -0.04 3.95 4.10 1s4yD1 SER 46 HB3 0.04 0.14 0.07 -0.04 3.93 4.14 1s4yD1 HIS 47 H 0.27 0.08 0.17 -0.55 8.41 8.39 1s4yD1 HIS 47 HA 0.00 0.25 0.85 -0.75 4.63 4.98 1s4yD1 HIS 47 HB2 0.00 -0.04 -0.04 -0.04 3.26 3.14 1s4yD1 HIS 47 HB3 0.00 0.01 0.09 -0.04 3.20 3.26 1s4yD1 HIS 47 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.88 1s4yD1 HIS 47 HE1 0.00 0.06 -0.14 -0.04 7.75 7.63 1s4yD1 ILE 48 H 0.09 -0.06 0.13 -0.55 8.25 7.86 1s4yD1 ILE 48 HA 0.04 0.22 0.73 -0.75 4.18 4.42 1s4yD1 ILE 48 HB 0.02 -0.04 0.05 -0.04 1.89 1.88 1s4yD1 ILE 48 HG12 0.01 -0.08 -0.05 -0.04 1.49 1.33 1s4yD1 ILE 48 HG13 -0.01 -0.03 -0.00 -0.04 1.21 1.13 1s4yD1 ILE 48 HG23 0.01 0.00 -0.01 -0.04 0.93 0.89 1s4yD1 ILE 48 HD13 0.00 0.04 -0.04 -0.04 0.88 0.84 1s4yD1 ALA 49 H 0.02 0.20 0.05 -0.55 8.40 8.12 1s4yD1 ALA 49 HA 0.01 0.03 0.14 -0.75 4.34 3.77 1s4yD1 ALA 49 HB3 0.01 0.08 0.03 -0.04 1.41 1.49 1s4yD1 PHE 58 HA 0.03 -0.05 0.27 -0.75 4.62 4.11 1s4yD1 PHE 58 HB2 0.03 0.06 0.07 -0.04 3.15 3.27 1s4yD1 PHE 58 HB3 0.04 -0.02 0.01 -0.04 3.06 3.05 1s4yD1 PHE 58 HD2 0.01 0.00 -0.10 -0.04 7.28 7.16 1s4yD1 PHE 58 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 1s4yD1 PHE 58 HZ -0.02 0.04 -0.02 -0.04 7.32 7.27 1s4yD1 HIS 59 H 0.30 0.23 0.12 -0.55 8.41 8.51 1s4yD1 HIS 59 HA 0.07 0.04 0.52 -0.75 4.63 4.51 1s4yD1 HIS 59 HB2 0.08 0.04 0.14 -0.04 3.26 3.49 1s4yD1 HIS 59 HB3 0.05 0.04 -0.06 -0.04 3.20 3.19 1s4yD1 HIS 59 HD2 0.06 0.01 0.04 -0.04 6.97 7.03 1s4yD1 HIS 59 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 1s4yD1 SER 60 H 0.15 0.24 -0.09 -0.55 8.46 8.21 1s4yD1 SER 60 HA 0.06 0.09 0.40 -0.75 4.49 4.29 1s4yD1 SER 60 HB2 0.03 -0.12 0.15 -0.04 3.95 3.97 1s4yD1 SER 60 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 1s4yD1 THR 61 H -0.14 0.15 -0.12 -0.55 8.28 7.62 1s4yD1 THR 61 HA -0.07 0.03 0.28 -0.75 4.39 3.87 1s4yD1 VAL 62 H -0.17 0.38 -0.11 -0.55 8.24 7.79 1s4yD1 VAL 62 HA -0.01 0.05 0.40 -0.75 4.13 3.82 1s4yD1 VAL 62 HB -0.12 -0.01 0.15 -0.04 2.12 2.10 1s4yD1 VAL 62 HG13 0.19 -0.00 -0.00 -0.04 0.97 1.11 1s4yD1 VAL 62 HG23 -0.09 0.05 0.05 -0.04 0.95 0.92 1s4yD1 ILE 63 H -0.04 0.61 0.01 -0.55 8.25 8.28 1s4yD1 ILE 63 HA 0.03 -0.01 0.48 -0.75 4.18 3.93 1s4yD1 ASN 64 H 0.02 0.63 0.08 -0.55 8.53 8.72 1s4yD1 ASN 64 HA 0.01 -0.01 0.15 -0.75 4.76 4.16 1s4yD1 HIS 65 H 0.09 0.38 -0.58 -0.55 8.41 7.75 1s4yD1 HIS 65 HA -0.06 0.03 0.66 -0.75 4.63 4.51 1s4yD1 HIS 65 HB2 -0.10 -0.10 0.10 -0.04 3.26 3.12 1s4yD1 HIS 65 HB3 -0.11 0.40 0.25 -0.04 3.20 3.70 1s4yD1 HIS 65 HD2 -0.09 -0.02 0.02 -0.04 6.97 6.84 1s4yD1 HIS 65 HE1 -0.23 -0.04 -0.05 -0.04 7.75 7.38 1s4yD1 TYR 66 H 0.10 0.69 0.16 -0.55 8.29 8.70 1s4yD1 TYR 66 HA -0.22 -0.01 0.66 -0.75 4.56 4.23 1s4yD1 TYR 66 HB2 -0.06 0.26 0.31 -0.04 3.06 3.53 1s4yD1 TYR 66 HB3 -0.07 -0.10 0.04 -0.04 2.98 2.82 1s4yD1 TYR 66 HD2 -0.05 0.08 0.06 -0.04 7.15 7.20 1s4yD1 TYR 66 HE2 -0.02 -0.04 0.01 -0.04 6.85 6.76 1s4yD1 ARG 67 H 0.03 0.34 -0.38 -0.55 8.46 7.90 1s4yD1 ARG 67 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1s4yD1 MET 68 H -0.04 0.56 0.09 -0.55 8.47 8.53 1s4yD1 MET 68 HA -0.04 0.02 0.46 -0.75 4.52 4.20 1s4yD1 MET 68 HB2 -0.05 0.03 0.00 -0.04 2.15 2.09 1s4yD1 MET 68 HB3 -0.03 -0.05 0.14 -0.04 2.03 2.04 1s4yD1 MET 68 HG2 -0.02 0.38 0.22 -0.04 2.63 3.17 1s4yD1 MET 68 HG3 -0.01 -0.08 0.06 -0.04 2.56 2.49 1s4yD1 MET 68 HE3 -0.05 -0.01 0.05 -0.04 2.10 2.05 1s4yD1 ARG 69 H -0.07 0.03 -0.91 -0.55 8.46 6.96 1s4yD1 ARG 69 HA -0.05 0.14 0.91 -0.75 4.34 4.59 1s4yD1 ARG 69 HB2 -0.14 0.05 -0.05 -0.04 1.90 1.72 1s4yD1 ARG 69 HB3 -0.10 -0.09 0.04 -0.04 1.80 1.61 1s4yD1 ARG 69 HG2 -0.10 -0.03 -0.27 -0.04 1.67 1.23 1s4yD1 ARG 69 HG3 -0.18 0.07 -0.16 -0.04 1.67 1.36 1s4yD1 ARG 69 HD2 -0.58 0.08 -0.00 -0.04 3.22 2.68 1s4yD1 ARG 69 HD3 -0.21 -0.10 -0.03 -0.04 3.22 2.84 1s4yD1 GLY 70 H -0.01 0.24 0.13 -0.55 8.43 8.24 1s4yD1 GLY 70 HA2 0.04 -0.03 0.05 -0.51 4.01 3.56 1s4yD1 GLY 70 HA3 0.03 0.03 0.24 -0.51 4.01 3.80 1s4yD1 CYS 80 HA 0.02 -0.05 0.22 -0.75 4.58 4.01 1s4yD1 CYS 80 HB2 0.01 -0.05 -0.03 -0.04 2.97 2.87 1s4yD1 CYS 80 HB3 0.02 0.05 -0.55 -0.04 2.97 2.45 1s4yD1 CYS 81 H 0.02 0.15 0.03 -0.55 8.50 8.15 1s4yD1 CYS 81 HA 0.02 0.14 0.28 -0.75 4.58 4.26 1s4yD1 CYS 81 HB2 0.01 0.04 -0.23 -0.04 2.97 2.76 1s4yD1 CYS 81 HB3 0.02 0.03 0.01 -0.04 2.97 2.99 1s4yD1 VAL 82 H 0.02 0.67 0.36 -0.55 8.24 8.74 1s4yD1 VAL 82 HA 0.02 0.12 0.80 -0.75 4.13 4.33 1s4yD1 VAL 82 HB 0.02 0.01 0.04 -0.04 2.12 2.15 1s4yD1 VAL 82 HG13 0.02 -0.01 -0.40 -0.04 0.97 0.53 1s4yD1 VAL 82 HG23 0.01 0.03 -0.19 -0.04 0.95 0.76 1s4yD1 PRO 83 HA 0.02 0.13 0.63 -0.51 4.44 4.71 1s4yD1 PRO 83 HB2 0.03 0.02 0.05 -0.04 2.28 2.35 1s4yD1 PRO 83 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 1s4yD1 PRO 83 HG2 0.05 0.08 0.04 -0.04 2.03 2.15 1s4yD1 PRO 83 HG3 0.05 -0.01 0.02 -0.04 2.03 2.05 1s4yD1 PRO 83 HD2 0.03 0.13 0.17 -0.04 3.68 3.97 1s4yD1 PRO 83 HD3 0.03 0.16 0.22 -0.04 3.65 4.03 1s4yD1 THR 84 H 0.02 0.43 0.34 -0.55 8.28 8.52 1s4yD1 THR 84 HA 0.02 0.20 0.88 -0.75 4.39 4.74 1s4yD1 THR 84 HB 0.02 -0.03 -0.03 -0.04 4.32 4.24 1s4yD1 THR 84 HG23 0.02 0.05 -0.19 -0.04 1.22 1.05 1s4yD1 LYS 85 H 0.02 0.31 0.14 -0.55 8.42 8.34 1s4yD1 LYS 85 HA 0.02 0.15 0.62 -0.75 4.32 4.36 1s4yD1 LYS 85 HB2 0.02 0.08 -0.23 -0.04 1.87 1.70 1s4yD1 LYS 85 HB3 0.02 -0.10 0.01 -0.04 1.79 1.68 1s4yD1 LYS 85 HG2 0.03 -0.02 -0.16 -0.04 1.46 1.27 1s4yD1 LYS 85 HG3 0.02 0.04 0.11 -0.04 1.46 1.59 1s4yD1 LYS 85 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1s4yD1 LYS 85 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 1s4yD1 LYS 85 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1s4yD1 LYS 85 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1s4yD1 LEU 86 H 0.03 0.28 0.16 -0.55 8.37 8.30 1s4yD1 LEU 86 HA 0.04 0.20 1.10 -0.75 4.35 4.94 1s4yD1 LEU 86 HB2 0.04 -0.03 -0.09 -0.04 1.64 1.52 1s4yD1 LEU 86 HB3 0.05 -0.01 -0.13 -0.04 1.64 1.51 1s4yD1 LEU 86 HG 0.04 0.06 -0.51 -0.04 1.64 1.19 1s4yD1 LEU 86 HD13 0.03 -0.03 -0.31 -0.04 0.93 0.58 1s4yD1 LEU 86 HD23 0.05 0.02 -0.21 -0.04 0.89 0.71 1s4yD1 ARG 87 H 0.05 0.59 0.34 -0.55 8.46 8.89 1s4yD1 ARG 87 HA 0.03 0.13 0.65 -0.75 4.34 4.40 1s4yD1 ARG 87 HB2 0.06 0.05 0.18 -0.04 1.90 2.14 1s4yD1 ARG 87 HB3 0.05 0.09 0.03 -0.04 1.80 1.93 1s4yD1 ARG 87 HG2 0.03 -0.01 0.05 -0.04 1.67 1.71 1s4yD1 ARG 87 HG3 0.05 -0.03 0.01 -0.04 1.67 1.66 1s4yD1 ARG 87 HD2 0.04 -0.05 0.03 -0.04 3.22 3.20 1s4yD1 ARG 87 HD3 0.05 0.09 0.04 -0.04 3.22 3.35 1s4yD1 PRO 88 HA 0.02 0.12 0.83 -0.51 4.44 4.90 1s4yD1 PRO 88 HB2 0.01 0.03 -0.13 -0.04 2.28 2.15 1s4yD1 PRO 88 HB3 0.02 -0.07 0.03 -0.04 2.02 1.96 1s4yD1 PRO 88 HG2 0.02 0.03 -0.02 -0.04 2.03 2.02 1s4yD1 PRO 88 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1s4yD1 PRO 88 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 1s4yD1 PRO 88 HD3 0.02 0.18 0.25 -0.04 3.65 4.06 1s4yD1 MET 89 H -0.01 0.60 0.25 -0.55 8.47 8.77 1s4yD1 MET 89 HA -0.01 0.06 0.67 -0.75 4.52 4.48 1s4yD1 MET 89 HB2 -0.07 -0.00 -0.33 -0.04 2.15 1.71 1s4yD1 MET 89 HB3 -0.11 -0.01 -0.02 -0.04 2.03 1.85 1s4yD1 MET 89 HG2 -0.09 0.22 -0.08 -0.04 2.63 2.63 1s4yD1 MET 89 HG3 -0.05 -0.04 0.07 -0.04 2.56 2.50 1s4yD1 MET 89 HE3 -0.44 0.01 -0.11 -0.04 2.10 1.52 1s4yD1 SER 90 H -0.00 0.12 0.16 -0.55 8.46 8.19 1s4yD1 SER 90 HA 0.01 0.19 0.95 -0.75 4.49 4.89 1s4yD1 SER 90 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 1s4yD1 SER 90 HB3 0.01 0.02 -0.03 -0.04 3.93 3.90 1s4yD1 MET 91 H 0.05 0.51 0.41 -0.55 8.47 8.89 1s4yD1 MET 91 HA -0.00 0.35 0.95 -0.75 4.52 5.07 1s4yD1 MET 91 HB2 0.04 -0.07 0.08 -0.04 2.15 2.16 1s4yD1 MET 91 HB3 -0.01 0.03 -0.12 -0.04 2.03 1.88 1s4yD1 MET 91 HG2 -0.10 0.11 -0.08 -0.04 2.63 2.51 1s4yD1 MET 91 HG3 -0.11 -0.04 -0.16 -0.04 2.56 2.21 1s4yD1 MET 91 HE3 -0.67 -0.01 -0.13 -0.04 2.10 1.25 1s4yD1 LEU 92 H 0.02 0.61 0.34 -0.55 8.37 8.79 1s4yD1 LEU 92 HA -0.02 0.31 1.05 -0.75 4.35 4.93 1s4yD1 LEU 92 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.57 1s4yD1 LEU 92 HB3 -0.03 -0.09 0.20 -0.04 1.64 1.68 1s4yD1 LEU 92 HG -0.12 -0.01 -0.08 -0.04 1.64 1.39 1s4yD1 LEU 92 HD13 -0.10 0.06 -0.08 -0.04 0.93 0.78 1s4yD1 LEU 92 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1s4yD1 TYR 93 H -0.24 0.68 0.42 -0.55 8.29 8.60 1s4yD1 TYR 93 HA -0.10 0.02 0.86 -0.75 4.56 4.58 1s4yD1 TYR 93 HB2 0.16 0.16 0.06 -0.04 3.06 3.41 1s4yD1 TYR 93 HB3 -0.21 0.01 -0.21 -0.04 2.98 2.53 1s4yD1 TYR 93 HD2 0.24 0.09 -0.45 -0.04 7.15 6.99 1s4yD1 TYR 93 HE2 0.05 -0.05 -0.15 -0.04 6.85 6.66 1s4yD1 TYR 94 H 0.40 0.76 0.37 -0.55 8.29 9.27 1s4yD1 TYR 94 HA -0.00 0.25 0.87 -0.75 4.56 4.93 1s4yD1 TYR 94 HB2 0.22 -0.04 0.23 -0.04 3.06 3.43 1s4yD1 TYR 94 HB3 0.07 0.02 -0.01 -0.04 2.98 3.02 1s4yD1 TYR 94 HD2 0.07 0.04 -0.10 -0.04 7.15 7.12 1s4yD1 TYR 94 HE2 0.03 0.02 -0.06 -0.04 6.85 6.79 1s4yD1 ASP 95 H -0.01 0.50 0.24 -0.55 8.40 8.58 1s4yD1 ASP 95 HA 0.09 0.21 0.78 -0.75 4.63 4.96 1s4yD1 ASP 95 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.75 1s4yD1 ASP 95 HB3 -0.10 0.08 0.05 -0.04 2.70 2.69 1s4yD1 ASP 96 H -0.04 0.16 0.14 -0.55 8.40 8.11 1s4yD1 ASP 96 HA -0.09 0.14 0.22 -0.75 4.63 4.15 1s4yD1 ASP 96 HB2 -0.07 -0.03 0.15 -0.04 2.71 2.72 1s4yD1 ASP 96 HB3 -0.06 0.04 -0.03 -0.04 2.70 2.61 1s4yD1 GLY 97 H -0.02 -0.00 -0.34 -0.55 8.43 7.53 1s4yD1 GLY 97 HA2 -0.02 0.18 0.55 -0.51 4.01 4.21 1s4yD1 GLY 97 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.74 1s4yD1 GLN 98 H 0.02 0.56 -0.34 -0.55 8.47 8.17 1s4yD1 GLN 98 HA 0.12 0.13 0.26 -0.75 4.36 4.12 1s4yD1 GLN 98 HB2 0.00 0.03 -0.29 -0.04 2.15 1.85 1s4yD1 GLN 98 HB3 0.04 -0.02 0.25 -0.04 2.02 2.25 1s4yD1 GLN 98 HG2 -0.05 -0.04 0.03 -0.04 2.40 2.31 1s4yD1 GLN 98 HG3 -0.06 -0.00 0.06 -0.04 2.39 2.35 1s4yD1 GLN 98 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.83 1s4yD1 GLN 98 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 1s4yD1 ASN 99 H 0.04 -0.05 -0.08 -0.55 8.53 7.89 1s4yD1 ASN 99 HA 0.03 0.22 0.81 -0.75 4.76 5.08 1s4yD1 ASN 99 HB2 -0.03 -0.11 -0.04 -0.04 2.88 2.66 1s4yD1 ASN 99 HB3 -0.04 0.08 0.04 -0.04 2.79 2.83 1s4yD1 ASN 99 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.96 1s4yD1 ASN 99 HD22 -0.02 -0.08 -0.08 -0.04 7.74 7.53 1s4yD1 ILE 100 H -0.08 0.16 0.18 -0.55 8.25 7.96 1s4yD1 ILE 100 HA -0.30 0.29 0.97 -0.75 4.18 4.38 1s4yD1 ILE 100 HB -0.15 -0.04 0.16 -0.04 1.89 1.82 1s4yD1 ILE 100 HG12 -0.77 0.04 -0.12 -0.04 1.49 0.59 1s4yD1 ILE 100 HG13 -0.32 -0.02 -0.18 -0.04 1.21 0.65 1s4yD1 ILE 100 HG23 -0.21 -0.01 -0.13 -0.04 0.93 0.54 1s4yD1 ILE 100 HD13 -0.16 -0.00 -0.02 -0.04 0.88 0.66 1s4yD1 ILE 101 H -0.40 0.82 0.45 -0.55 8.25 8.57 1s4yD1 ILE 101 HA -0.19 0.12 0.84 -0.75 4.18 4.19 1s4yD1 ILE 101 HB -0.89 0.04 0.03 -0.04 1.89 1.03 1s4yD1 ILE 101 HG12 -0.24 -0.03 -0.24 -0.04 1.49 0.94 1s4yD1 ILE 101 HG13 -0.18 -0.03 -0.08 -0.04 1.21 0.88 1s4yD1 ILE 101 HG23 -0.19 -0.00 -0.15 -0.04 0.93 0.55 1s4yD1 ILE 101 HD13 -0.11 0.10 -0.26 -0.04 0.88 0.56 1s4yD1 LYS 102 H -0.11 0.25 0.21 -0.55 8.42 8.21 1s4yD1 LYS 102 HA -0.02 0.46 1.14 -0.75 4.32 5.14 1s4yD1 LYS 102 HB2 -0.05 -0.02 -0.02 -0.04 1.87 1.73 1s4yD1 LYS 102 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.80 1s4yD1 LYS 102 HG2 0.01 0.11 -0.03 -0.04 1.46 1.51 1s4yD1 LYS 102 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.31 1s4yD1 LYS 102 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 1s4yD1 LYS 102 HD3 0.01 0.01 -0.54 -0.04 1.68 1.12 1s4yD1 LYS 102 HE2 0.02 -0.01 -0.17 -0.04 2.99 2.79 1s4yD1 LYS 102 HE3 0.00 0.00 -0.10 -0.04 2.99 2.86 1s4yD1 LYS 103 H 0.13 0.60 0.35 -0.55 8.42 8.94 1s4yD1 LYS 103 HA 0.06 0.13 0.80 -0.75 4.32 4.56 1s4yD1 LYS 103 HB2 0.28 0.02 -0.04 -0.04 1.87 2.09 1s4yD1 LYS 103 HB3 0.11 0.03 -0.11 -0.04 1.79 1.78 1s4yD1 LYS 103 HG2 0.13 -0.06 -0.41 -0.04 1.46 1.07 1s4yD1 LYS 103 HG3 0.25 -0.00 -0.11 -0.04 1.46 1.56 1s4yD1 LYS 103 HD2 0.06 -0.01 0.01 -0.04 1.69 1.72 1s4yD1 LYS 103 HD3 0.04 0.08 0.16 -0.04 1.68 1.92 1s4yD1 LYS 103 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1s4yD1 LYS 103 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 1s4yD1 ASP 104 H 0.04 0.20 0.11 -0.55 8.40 8.20 1s4yD1 ASP 104 HA 0.02 0.19 0.83 -0.75 4.63 4.91 1s4yD1 ASP 104 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 1s4yD1 ASP 104 HB3 0.02 0.02 -0.08 -0.04 2.70 2.61 1s4yD1 ILE 105 H 0.00 0.80 0.26 -0.55 8.25 8.77 1s4yD1 ILE 105 HA 0.02 0.07 0.74 -0.75 4.18 4.25 1s4yD1 ILE 105 HB -0.02 0.02 0.10 -0.04 1.89 1.95 1s4yD1 ILE 105 HG12 0.02 -0.02 -0.15 -0.04 1.49 1.30 1s4yD1 ILE 105 HG13 0.02 -0.05 -0.30 -0.04 1.21 0.85 1s4yD1 ILE 105 HG23 0.01 0.06 -0.09 -0.04 0.93 0.88 1s4yD1 ILE 105 HD13 -0.09 0.01 -0.08 -0.04 0.88 0.68 1s4yD1 GLN 106 H 0.02 0.15 0.16 -0.55 8.47 8.25 1s4yD1 GLN 106 HA 0.02 0.02 0.64 -0.75 4.36 4.28 1s4yD1 GLN 106 HB2 0.02 0.02 0.07 -0.04 2.15 2.23 1s4yD1 GLN 106 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1s4yD1 GLN 106 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 1s4yD1 GLN 106 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 1s4yD1 GLN 106 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1s4yD1 GLN 106 HE22 0.01 0.01 -0.02 -0.04 7.69 7.66 1s4yD1 ASN 107 H 0.03 0.11 -0.06 -0.55 8.53 8.06 1s4yD1 ASN 107 HA 0.04 -0.04 0.15 -0.75 4.76 4.16 1s4yD1 ASN 107 HB2 0.04 0.15 -0.50 -0.04 2.88 2.52 1s4yD1 ASN 107 HB3 0.04 0.03 0.04 -0.04 2.79 2.86 1s4yD1 ASN 107 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 1s4yD1 ASN 107 HD22 0.02 0.03 -0.19 -0.04 7.74 7.56 1s4yD1 MET 108 H 0.04 0.29 -0.03 -0.55 8.47 8.22 1s4yD1 MET 108 HA 0.09 0.20 0.75 -0.75 4.52 4.80 1s4yD1 MET 108 HB2 -0.02 0.03 -0.06 -0.04 2.15 2.06 1s4yD1 MET 108 HB3 -0.10 -0.04 -0.07 -0.04 2.03 1.78 1s4yD1 MET 108 HG2 0.01 0.11 -0.46 -0.04 2.63 2.24 1s4yD1 MET 108 HG3 -0.05 -0.02 -0.05 -0.04 2.56 2.39 1s4yD1 MET 108 HE3 -0.22 -0.01 -0.09 -0.04 2.10 1.74 1s4yD1 ILE 109 H 0.08 0.23 0.04 -0.55 8.25 8.05 1s4yD1 ILE 109 HA 0.20 0.21 0.91 -0.75 4.18 4.75 1s4yD1 ILE 109 HB 0.09 -0.10 0.19 -0.04 1.89 2.03 1s4yD1 ILE 109 HG12 0.30 0.12 -0.22 -0.04 1.49 1.65 1s4yD1 ILE 109 HG13 0.08 -0.06 -0.33 -0.04 1.21 0.86 1s4yD1 ILE 109 HG23 0.13 0.03 -0.16 -0.04 0.93 0.88 1s4yD1 ILE 109 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 1s4yD1 VAL 110 H 0.12 0.20 0.09 -0.55 8.24 8.10 1s4yD1 VAL 110 HA 0.06 0.08 0.61 -0.75 4.13 4.13 1s4yD1 VAL 110 HB 0.08 -0.06 -0.04 -0.04 2.12 2.06 1s4yD1 VAL 110 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.71 1s4yD1 VAL 110 HG23 0.08 0.03 -0.14 -0.04 0.95 0.88 1s4yD1 GLU 111 H 0.05 0.47 0.47 -0.55 8.60 9.04 1s4yD1 GLU 111 HA 0.04 0.14 0.81 -0.75 4.29 4.52 1s4yD1 GLU 111 HB2 0.03 -0.01 -0.09 -0.04 2.09 1.97 1s4yD1 GLU 111 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 1s4yD1 GLU 111 HG2 0.05 0.08 0.07 -0.04 2.34 2.50 1s4yD1 GLU 111 HG3 0.03 -0.04 -0.38 -0.04 2.34 1.91 1s4yD1 GLU 112 H 0.03 0.36 0.27 -0.55 8.60 8.71 1s4yD1 GLU 112 HA 0.01 0.16 0.79 -0.75 4.29 4.50 1s4yD1 GLU 112 HB2 0.02 -0.09 -0.08 -0.04 2.09 1.90 1s4yD1 GLU 112 HB3 0.01 0.07 -0.05 -0.04 1.99 1.99 1s4yD1 GLU 112 HG2 0.01 0.10 0.08 -0.04 2.34 2.48 1s4yD1 GLU 112 HG3 0.01 -0.04 -0.35 -0.04 2.34 1.93 1s4yD1 CYS 113 H 0.00 0.24 0.13 -0.55 8.50 8.32 1s4yD1 CYS 113 HA 0.01 0.20 0.80 -0.75 4.58 4.83 1s4yD1 CYS 113 HB2 -0.02 -0.06 -0.30 -0.04 2.97 2.56 1s4yD1 CYS 113 HB3 -0.00 0.03 -0.23 -0.04 2.97 2.72 1s4yD1 GLY 114 H 0.01 0.53 0.23 -0.55 8.43 8.66 1s4yD1 GLY 114 HA2 0.01 0.07 0.53 -0.51 4.01 4.11 1s4yD1 GLY 114 HA3 0.02 0.05 0.16 -0.51 4.01 3.73 1s4yD1 CYS 115 H 0.02 0.11 0.11 -0.55 8.50 8.20 1s4yD1 CYS 115 HA 0.02 0.23 0.48 -0.75 4.58 4.56 1s4yD1 CYS 115 HB2 0.02 -0.05 0.14 -0.04 2.97 3.04 1s4yD1 CYS 115 HB3 0.02 0.17 -0.04 -0.04 2.97 3.08 1s4yD1 SER 116 H 0.02 0.60 0.18 -0.55 8.46 8.71 1s4yD1 SER 116 HA 0.02 0.08 0.39 -0.75 4.49 4.23 1s4yD1 SER 116 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 1s4yD1 SER 116 HB3 0.01 0.02 0.03 -0.04 3.93 3.95