============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 2 1.000 73.143 16.641 34.919 -99.200 -91.000 HIS 8 0.900 69.928 36.984 32.194 -99.200 -91.000 TYR 33 0.840 63.619 11.033 41.970 -99.200 -91.000 TRP 36 1.040 62.364 23.214 39.871 -99.200 -91.000 TRP6 36 1.020 63.217 24.853 38.388 -99.200 -91.000 TYR 37 0.840 67.718 23.187 46.457 -99.200 -91.000 TYR 50 0.840 60.222 16.228 48.297 -99.200 -91.000 PHE 63 1.000 56.174 28.725 45.265 -99.200 -91.000 TYR 89 0.840 61.553 31.135 42.814 -99.200 -91.000 TYR 90 0.840 70.093 29.884 42.529 -99.200 -91.000 TYR 94 0.840 71.258 14.823 43.863 -99.200 -91.000 PHE 101 1.000 72.569 23.960 43.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pw3A1 ASN 1 HA -0.07 -0.14 0.19 -0.75 4.76 3.99 1pw3A1 ASN 1 HB2 -0.08 -0.05 0.03 -0.04 2.88 2.74 1pw3A1 ASN 1 HB3 -0.08 -0.02 0.04 -0.04 2.79 2.69 1pw3A1 ASN 1 HD21 -0.22 0.02 -0.09 -0.04 7.03 6.70 1pw3A1 ASN 1 HD22 -0.12 -0.05 -0.05 -0.04 7.74 7.48 1pw3A1 PHE 2 H -0.04 0.02 0.03 -0.55 8.34 7.79 1pw3A1 PHE 2 HA 0.00 0.04 0.38 -0.75 4.62 4.28 1pw3A1 PHE 2 HB2 -0.00 -0.14 0.16 -0.04 3.15 3.12 1pw3A1 PHE 2 HB3 -0.00 0.04 0.07 -0.04 3.06 3.13 1pw3A1 PHE 2 HD2 -0.01 0.03 -0.31 -0.04 7.28 6.95 1pw3A1 PHE 2 HE2 -0.03 0.05 -0.23 -0.04 7.38 7.13 1pw3A1 PHE 2 HZ -0.04 -0.09 -0.36 -0.04 7.32 6.79 1pw3A1 MET 3 H 0.19 0.03 0.24 -0.55 8.47 8.38 1pw3A1 MET 3 HA 0.04 0.22 0.79 -0.75 4.52 4.82 1pw3A1 MET 3 HB2 0.08 -0.06 0.05 -0.04 2.15 2.18 1pw3A1 MET 3 HB3 0.06 0.05 0.02 -0.04 2.03 2.12 1pw3A1 MET 3 HG2 0.02 0.07 -0.02 -0.04 2.63 2.65 1pw3A1 MET 3 HG3 0.04 0.04 -0.10 -0.04 2.56 2.50 1pw3A1 MET 3 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.09 1pw3A1 LEU 4 H 0.10 0.30 0.03 -0.55 8.37 8.25 1pw3A1 LEU 4 HA 0.09 0.31 0.73 -0.75 4.35 4.73 1pw3A1 LEU 4 HB2 0.07 0.02 -0.21 -0.04 1.64 1.48 1pw3A1 LEU 4 HB3 0.02 -0.04 -0.20 -0.04 1.64 1.38 1pw3A1 LEU 4 HG 0.33 -0.03 -0.53 -0.04 1.64 1.37 1pw3A1 LEU 4 HD13 0.03 -0.00 -0.38 -0.04 0.93 0.53 1pw3A1 LEU 4 HD23 0.03 0.03 -0.24 -0.04 0.89 0.67 1pw3A1 ASN 5 H 0.06 0.65 0.23 -0.55 8.53 8.92 1pw3A1 ASN 5 HA 0.07 0.12 0.95 -0.75 4.76 5.14 1pw3A1 ASN 5 HB2 0.05 0.00 -0.03 -0.04 2.88 2.86 1pw3A1 ASN 5 HB3 0.05 0.00 0.15 -0.04 2.79 2.95 1pw3A1 ASN 5 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.03 1pw3A1 ASN 5 HD22 0.06 -0.00 0.04 -0.04 7.74 7.79 1pw3A1 GLN 6 H 0.08 0.18 0.25 -0.55 8.47 8.43 1pw3A1 GLN 6 HA 0.08 0.20 0.78 -0.75 4.36 4.66 1pw3A1 GLN 6 HB2 0.13 0.13 0.08 -0.04 2.15 2.45 1pw3A1 GLN 6 HB3 0.16 0.15 0.21 -0.04 2.02 2.49 1pw3A1 GLN 6 HG2 0.09 -0.20 -0.00 -0.04 2.40 2.25 1pw3A1 GLN 6 HG3 0.09 0.20 -0.15 -0.04 2.39 2.49 1pw3A1 GLN 6 HE21 0.38 0.13 -0.03 -0.04 6.97 7.40 1pw3A1 GLN 6 HE22 0.25 0.13 -0.09 -0.04 7.69 7.94 1pw3A1 PRO 7 HA -0.09 0.03 0.53 -0.51 4.44 4.41 1pw3A1 PRO 7 HB2 -0.10 0.06 0.06 -0.04 2.28 2.25 1pw3A1 PRO 7 HB3 -0.07 0.01 0.16 -0.04 2.02 2.08 1pw3A1 PRO 7 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1pw3A1 PRO 7 HG3 -0.00 0.02 0.13 -0.04 2.03 2.13 1pw3A1 PRO 7 HD2 0.08 0.28 0.31 -0.04 3.68 4.32 1pw3A1 PRO 7 HD3 0.04 0.09 0.16 -0.04 3.65 3.90 1pw3A1 HIS 8 H -0.61 0.07 0.23 -0.55 8.41 7.55 1pw3A1 HIS 8 HA 0.02 0.45 0.69 -0.75 4.63 5.04 1pw3A1 HIS 8 HB2 0.02 -0.02 0.13 -0.04 3.26 3.36 1pw3A1 HIS 8 HB3 0.02 0.06 0.14 -0.04 3.20 3.38 1pw3A1 HIS 8 HD2 0.02 0.04 0.10 -0.04 6.97 7.09 1pw3A1 HIS 8 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 1pw3A1 SER 9 H -0.14 0.11 -0.04 -0.55 8.46 7.84 1pw3A1 SER 9 HA 0.06 0.27 1.05 -0.75 4.49 5.11 1pw3A1 SER 9 HB2 0.06 -0.06 -0.03 -0.04 3.95 3.88 1pw3A1 SER 9 HB3 0.07 0.07 0.03 -0.04 3.93 4.06 1pw3A1 VAL 11 H 0.03 0.77 0.34 -0.55 8.24 8.82 1pw3A1 VAL 11 HA -0.01 0.09 0.64 -0.75 4.13 4.10 1pw3A1 VAL 11 HB -0.03 -0.00 0.08 -0.04 2.12 2.12 1pw3A1 VAL 11 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 1pw3A1 VAL 11 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.68 1pw3A1 SER 12 H -0.01 0.23 0.22 -0.55 8.46 8.36 1pw3A1 SER 12 HA 0.00 0.32 0.93 -0.75 4.49 4.99 1pw3A1 SER 12 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1pw3A1 SER 12 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.80 1pw3A1 GLU 13 H -0.01 0.59 0.36 -0.55 8.60 9.00 1pw3A1 GLU 13 HA -0.02 0.04 0.50 -0.75 4.29 4.05 1pw3A1 GLU 13 HB2 -0.04 0.10 -0.38 -0.04 2.09 1.73 1pw3A1 GLU 13 HB3 -0.04 0.01 -0.22 -0.04 1.99 1.69 1pw3A1 GLU 13 HG2 -0.05 0.02 -0.26 -0.04 2.34 2.01 1pw3A1 GLU 13 HG3 -0.04 0.00 0.06 -0.04 2.34 2.32 1pw3A1 SER 14 H -0.02 0.12 0.13 -0.55 8.46 8.15 1pw3A1 SER 14 HA -0.01 0.17 0.80 -0.75 4.49 4.69 1pw3A1 SER 14 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.94 1pw3A1 SER 14 HB3 -0.01 0.13 0.08 -0.04 3.93 4.09 1pw3A1 PRO 15 HA -0.02 0.12 0.37 -0.51 4.44 4.40 1pw3A1 PRO 15 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.25 1pw3A1 PRO 15 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.03 1pw3A1 PRO 15 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1pw3A1 PRO 15 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1pw3A1 PRO 15 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 1pw3A1 PRO 15 HD3 -0.00 0.26 0.15 -0.04 3.65 4.02 1pw3A1 GLY 16 H -0.03 0.59 0.16 -0.55 8.43 8.60 1pw3A1 GLY 16 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.72 1pw3A1 GLY 16 HA3 -0.03 0.10 0.49 -0.51 4.01 4.06 1pw3A1 LYS 17 H -0.04 0.39 -0.36 -0.55 8.42 7.85 1pw3A1 LYS 17 HA -0.05 0.15 0.72 -0.75 4.32 4.39 1pw3A1 LYS 17 HB2 -0.04 0.09 0.05 -0.04 1.87 1.93 1pw3A1 LYS 17 HB3 -0.04 -0.05 0.18 -0.04 1.79 1.84 1pw3A1 LYS 17 HG2 -0.03 0.14 -0.20 -0.04 1.46 1.33 1pw3A1 LYS 17 HG3 -0.03 -0.12 0.03 -0.04 1.46 1.30 1pw3A1 LYS 17 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1pw3A1 LYS 17 HD3 -0.03 0.05 -0.13 -0.04 1.68 1.52 1pw3A1 LYS 17 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1pw3A1 LYS 17 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1pw3A1 THR 18 H -0.06 0.18 0.20 -0.55 8.28 8.06 1pw3A1 THR 18 HA -0.11 0.39 1.03 -0.75 4.39 4.95 1pw3A1 THR 18 HB -0.07 -0.04 0.09 -0.04 4.32 4.26 1pw3A1 THR 18 HG23 -0.10 0.01 -0.24 -0.04 1.22 0.85 1pw3A1 VAL 19 H -0.15 0.59 0.28 -0.55 8.24 8.41 1pw3A1 VAL 19 HA -0.09 0.15 0.81 -0.75 4.13 4.25 1pw3A1 VAL 19 HB -0.09 -0.01 -0.19 -0.04 2.12 1.79 1pw3A1 VAL 19 HG13 -0.19 0.03 -0.13 -0.04 0.97 0.64 1pw3A1 VAL 19 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.76 1pw3A1 THR 20 H -0.09 0.22 0.15 -0.55 8.28 8.01 1pw3A1 THR 20 HA -0.18 0.30 0.99 -0.75 4.39 4.74 1pw3A1 THR 20 HB -0.07 -0.03 0.05 -0.04 4.32 4.23 1pw3A1 THR 20 HG23 -0.08 -0.00 -0.23 -0.04 1.22 0.87 1pw3A1 ILE 21 H -0.25 0.82 0.28 -0.55 8.25 8.55 1pw3A1 ILE 21 HA -0.04 0.11 0.89 -0.75 4.18 4.39 1pw3A1 ILE 21 HB -0.36 -0.01 0.14 -0.04 1.89 1.62 1pw3A1 ILE 21 HG12 -0.06 0.03 -0.13 -0.04 1.49 1.29 1pw3A1 ILE 21 HG13 -0.18 -0.10 -0.43 -0.04 1.21 0.46 1pw3A1 ILE 21 HG23 0.21 0.01 -0.13 -0.04 0.93 0.98 1pw3A1 ILE 21 HD13 -0.26 0.01 -0.12 -0.04 0.88 0.47 1pw3A1 SER 22 H 0.07 0.15 0.17 -0.55 8.46 8.30 1pw3A1 SER 22 HA 0.19 0.28 0.94 -0.75 4.49 5.15 1pw3A1 SER 22 HB2 0.08 -0.02 0.03 -0.04 3.95 4.00 1pw3A1 SER 22 HB3 0.05 -0.03 -0.04 -0.04 3.93 3.87 1pw3A1 CYS 23 H 0.20 0.31 0.22 -0.55 8.50 8.67 1pw3A1 CYS 23 HA 0.11 0.22 0.72 -0.75 4.58 4.88 1pw3A1 CYS 23 HB2 0.07 0.03 -0.23 -0.04 2.97 2.81 1pw3A1 CYS 23 HB3 0.15 -0.00 0.15 -0.04 2.97 3.22 1pw3A1 THR 24 H 0.06 0.71 0.32 -0.55 8.28 8.82 1pw3A1 THR 24 HA 0.03 0.20 1.04 -0.75 4.39 4.90 1pw3A1 THR 24 HB 0.04 -0.07 0.16 -0.04 4.32 4.41 1pw3A1 THR 24 HG23 0.02 0.07 -0.09 -0.04 1.22 1.17 1pw3A1 ARG 25 H -0.03 0.65 0.41 -0.55 8.46 8.94 1pw3A1 ARG 25 HA 0.01 0.21 0.81 -0.75 4.34 4.62 1pw3A1 ARG 25 HB2 -0.19 -0.06 0.02 -0.04 1.90 1.63 1pw3A1 ARG 25 HB3 -0.14 0.01 0.10 -0.04 1.80 1.73 1pw3A1 ARG 25 HG2 -0.25 0.11 -0.29 -0.04 1.67 1.19 1pw3A1 ARG 25 HG3 -0.50 -0.03 -0.03 -0.04 1.67 1.06 1pw3A1 ARG 25 HD2 -1.01 -0.02 -0.16 -0.04 3.22 1.99 1pw3A1 ARG 25 HD3 -0.39 -0.14 -0.45 -0.04 3.22 2.19 1pw3A1 SER 26 H 0.10 0.42 0.33 -0.55 8.46 8.77 1pw3A1 SER 26 HA 0.03 0.09 0.25 -0.75 4.49 4.11 1pw3A1 SER 26 HB2 0.06 0.01 0.08 -0.04 3.95 4.06 1pw3A1 SER 26 HB3 0.08 0.03 0.13 -0.04 3.93 4.14 1pw3A1 SER 27 H 0.05 0.14 0.03 -0.55 8.46 8.14 1pw3A1 SER 27 HA 0.01 0.19 0.79 -0.75 4.49 4.72 1pw3A1 SER 27 HB2 0.04 -0.04 0.04 -0.04 3.95 3.95 1pw3A1 SER 27 HB3 0.05 0.06 -0.17 -0.04 3.93 3.83 1pw3A1 GLY 27 H -0.01 0.10 0.12 -0.55 8.43 8.09 1pw3A1 GLY 27 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 1pw3A1 GLY 27 HA3 -0.05 0.08 0.55 -0.51 4.01 4.09 1pw3A1 ASN 27 H -0.08 0.14 0.15 -0.55 8.53 8.20 1pw3A1 ASN 27 HA -0.07 0.23 0.83 -0.75 4.76 5.00 1pw3A1 ASN 27 HB2 -0.05 0.05 0.03 -0.04 2.88 2.87 1pw3A1 ASN 27 HB3 -0.06 -0.04 0.08 -0.04 2.79 2.73 1pw3A1 ASN 27 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 1pw3A1 ASN 27 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.69 1pw3A1 ILE 28 H -0.09 0.23 0.14 -0.55 8.25 7.98 1pw3A1 ILE 28 HA -0.18 0.13 0.36 -0.75 4.18 3.73 1pw3A1 ILE 28 HB -0.07 0.12 -0.11 -0.04 1.89 1.78 1pw3A1 ILE 28 HG12 -0.00 0.04 -0.38 -0.04 1.49 1.11 1pw3A1 ILE 28 HG13 -0.04 0.03 -0.12 -0.04 1.21 1.03 1pw3A1 ILE 28 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 1pw3A1 ILE 28 HD13 -0.08 0.03 -0.10 -0.04 0.88 0.69 1pw3A1 ASP 29 H -0.07 0.01 -0.38 -0.55 8.40 7.42 1pw3A1 ASP 29 HA -0.06 0.24 0.53 -0.75 4.63 4.58 1pw3A1 ASP 29 HB2 -0.04 0.05 0.09 -0.04 2.71 2.76 1pw3A1 ASP 29 HB3 -0.03 -0.05 -0.03 -0.04 2.70 2.55 1pw3A1 SER 30 H -0.10 0.50 -0.37 -0.55 8.46 7.94 1pw3A1 SER 30 HA -0.08 0.06 0.55 -0.75 4.49 4.27 1pw3A1 SER 30 HB2 -0.10 0.19 0.13 -0.04 3.95 4.13 1pw3A1 SER 30 HB3 -0.04 -0.03 0.08 -0.04 3.93 3.89 1pw3A1 ASN 31 H -0.10 0.33 -0.15 -0.55 8.53 8.06 1pw3A1 ASN 31 HA -0.09 0.12 0.76 -0.75 4.76 4.80 1pw3A1 ASN 31 HB2 0.05 -0.03 0.03 -0.04 2.88 2.90 1pw3A1 ASN 31 HB3 0.18 -0.05 0.14 -0.04 2.79 3.02 1pw3A1 ASN 31 HD21 0.08 -0.15 0.00 -0.04 7.03 6.92 1pw3A1 ASN 31 HD22 0.09 -0.05 0.07 -0.04 7.74 7.82 1pw3A1 TYR 32 H 0.07 0.11 0.12 -0.55 8.29 8.03 1pw3A1 TYR 32 HA 0.05 0.06 0.43 -0.75 4.56 4.34 1pw3A1 TYR 32 HB2 0.16 0.02 0.12 -0.04 3.06 3.32 1pw3A1 TYR 32 HB3 0.11 -0.11 -0.01 -0.04 2.98 2.93 1pw3A1 TYR 32 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 1pw3A1 TYR 32 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 1pw3A1 VAL 33 H 0.18 0.08 0.20 -0.55 8.24 8.15 1pw3A1 VAL 33 HA -0.04 0.40 1.07 -0.75 4.13 4.80 1pw3A1 VAL 33 HB 0.05 -0.07 0.11 -0.04 2.12 2.18 1pw3A1 VAL 33 HG13 -0.35 -0.00 -0.14 -0.04 0.97 0.44 1pw3A1 VAL 33 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.85 1pw3A1 GLN 34 H -0.17 0.78 0.40 -0.55 8.47 8.93 1pw3A1 GLN 34 HA -0.00 0.14 0.82 -0.75 4.36 4.57 1pw3A1 GLN 34 HB2 -0.12 0.02 0.06 -0.04 2.15 2.07 1pw3A1 GLN 34 HB3 -0.41 0.08 0.02 -0.04 2.02 1.67 1pw3A1 GLN 34 HG2 0.04 0.03 -0.03 -0.04 2.40 2.40 1pw3A1 GLN 34 HG3 0.06 -0.06 0.14 -0.04 2.39 2.49 1pw3A1 GLN 34 HE21 0.18 0.16 -0.22 -0.04 6.97 7.05 1pw3A1 GLN 34 HE22 -0.08 0.05 -0.15 -0.04 7.69 7.47 1pw3A1 TRP 35 H 0.11 0.58 0.30 -0.55 7.97 8.41 1pw3A1 TRP 35 HA 0.10 0.33 1.01 -0.75 4.62 5.31 1pw3A1 TRP 35 HB2 0.03 -0.07 0.04 -0.04 3.23 3.19 1pw3A1 TRP 35 HB3 0.14 0.05 -0.12 -0.04 3.23 3.26 1pw3A1 TRP 35 HD1 0.02 0.00 -0.29 -0.04 7.22 6.91 1pw3A1 TRP 35 HE1 0.03 0.03 -0.23 -0.04 10.20 9.99 1pw3A1 TRP 35 HE3 0.20 0.03 -0.37 -0.04 7.59 7.41 1pw3A1 TRP 35 HZ2 0.03 0.00 -0.61 -0.04 7.44 6.82 1pw3A1 TRP 35 HZ3 0.10 0.03 -0.29 -0.04 7.13 6.93 1pw3A1 TRP 35 HH2 0.04 0.06 -0.48 -0.04 7.19 6.77 1pw3A1 TYR 36 H 0.52 0.75 0.30 -0.55 8.29 9.30 1pw3A1 TYR 36 HA 0.20 0.24 0.89 -0.75 4.56 5.14 1pw3A1 TYR 36 HB2 0.30 -0.03 0.01 -0.04 3.06 3.30 1pw3A1 TYR 36 HB3 0.15 -0.05 -0.20 -0.04 2.98 2.84 1pw3A1 TYR 36 HD2 0.20 0.06 -0.46 -0.04 7.15 6.91 1pw3A1 TYR 36 HE2 -0.03 -0.01 -0.16 -0.04 6.85 6.61 1pw3A1 GLN 37 H 0.16 0.81 0.31 -0.55 8.47 9.21 1pw3A1 GLN 37 HA -0.28 0.26 0.97 -0.75 4.36 4.55 1pw3A1 GLN 37 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.08 1pw3A1 GLN 37 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1pw3A1 GLN 37 HG2 -0.16 -0.03 -0.31 -0.04 2.40 1.86 1pw3A1 GLN 37 HG3 -0.55 0.04 -0.11 -0.04 2.39 1.73 1pw3A1 GLN 37 HE21 0.22 -0.05 -0.10 -0.04 6.97 7.00 1pw3A1 GLN 37 HE22 0.43 0.05 -0.10 -0.04 7.69 8.02 1pw3A1 GLN 38 H -0.14 0.73 0.24 -0.55 8.47 8.76 1pw3A1 GLN 38 HA 0.00 0.20 0.92 -0.75 4.36 4.72 1pw3A1 GLN 38 HB2 0.08 -0.10 -0.28 -0.04 2.15 1.81 1pw3A1 GLN 38 HB3 0.18 -0.05 0.04 -0.04 2.02 2.14 1pw3A1 GLN 38 HG2 0.01 0.01 -0.31 -0.04 2.40 2.07 1pw3A1 GLN 38 HG3 -0.02 0.21 -0.34 -0.04 2.39 2.19 1pw3A1 GLN 38 HE21 -0.16 -0.10 -0.04 -0.04 6.97 6.62 1pw3A1 GLN 38 HE22 -0.08 0.41 0.05 -0.04 7.69 8.02 1pw3A1 ARG 39 H -0.01 0.15 0.08 -0.55 8.46 8.13 1pw3A1 ARG 39 HA -0.00 0.13 0.85 -0.75 4.34 4.56 1pw3A1 ARG 39 HB2 0.00 -0.05 0.02 -0.04 1.90 1.82 1pw3A1 ARG 39 HB3 0.01 0.07 0.13 -0.04 1.80 1.96 1pw3A1 ARG 39 HG2 -0.00 0.12 0.02 -0.04 1.67 1.77 1pw3A1 ARG 39 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.53 1pw3A1 ARG 39 HD2 0.02 -0.07 0.03 -0.04 3.22 3.15 1pw3A1 ARG 39 HD3 0.03 0.12 0.07 -0.04 3.22 3.40 1pw3A1 PRO 40 HA 0.00 0.02 0.50 -0.51 4.44 4.45 1pw3A1 PRO 40 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 1pw3A1 PRO 40 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1pw3A1 PRO 40 HG2 0.01 0.03 0.13 -0.04 2.03 2.15 1pw3A1 PRO 40 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 1pw3A1 PRO 40 HD2 0.01 0.14 0.26 -0.04 3.68 4.05 1pw3A1 PRO 40 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1pw3A1 GLY 41 H -0.01 0.14 0.18 -0.55 8.43 8.19 1pw3A1 GLY 41 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 1pw3A1 GLY 41 HA3 -0.00 0.15 0.68 -0.51 4.01 4.32 1pw3A1 SER 42 H -0.01 0.54 -0.13 -0.55 8.46 8.31 1pw3A1 SER 42 HA -0.01 0.11 0.91 -0.75 4.49 4.74 1pw3A1 SER 42 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 1pw3A1 SER 42 HB3 -0.00 -0.05 -0.02 -0.04 3.93 3.82 1pw3A1 ALA 43 H -0.01 0.06 0.12 -0.55 8.40 8.02 1pw3A1 ALA 43 HA -0.06 0.09 0.60 -0.75 4.34 4.21 1pw3A1 ALA 43 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1pw3A1 PRO 44 HA 0.04 0.12 0.40 -0.51 4.44 4.50 1pw3A1 PRO 44 HB2 -0.34 -0.03 0.02 -0.04 2.28 1.89 1pw3A1 PRO 44 HB3 -0.21 0.01 -0.06 -0.04 2.02 1.72 1pw3A1 PRO 44 HG2 -0.40 0.01 0.02 -0.04 2.03 1.63 1pw3A1 PRO 44 HG3 -0.36 0.07 -0.01 -0.04 2.03 1.69 1pw3A1 PRO 44 HD2 -0.13 0.06 0.17 -0.04 3.68 3.73 1pw3A1 PRO 44 HD3 -0.15 0.13 0.16 -0.04 3.65 3.75 1pw3A1 ILE 45 H 0.13 0.73 0.28 -0.55 8.25 8.84 1pw3A1 ILE 45 HA 0.14 0.08 0.83 -0.75 4.18 4.48 1pw3A1 ILE 45 HB 0.04 0.02 0.17 -0.04 1.89 2.08 1pw3A1 ILE 45 HG12 0.03 0.29 0.04 -0.04 1.49 1.81 1pw3A1 ILE 45 HG13 0.02 -0.06 0.01 -0.04 1.21 1.14 1pw3A1 ILE 45 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 1pw3A1 ILE 45 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.68 1pw3A1 THR 46 H 0.14 0.13 0.12 -0.55 8.28 8.11 1pw3A1 THR 46 HA -0.15 0.13 0.51 -0.75 4.39 4.12 1pw3A1 THR 46 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 1pw3A1 THR 46 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.95 1pw3A1 VAL 47 H 0.02 0.56 0.43 -0.55 8.24 8.71 1pw3A1 VAL 47 HA -0.06 0.21 0.92 -0.75 4.13 4.44 1pw3A1 VAL 47 HB -0.34 -0.01 0.03 -0.04 2.12 1.76 1pw3A1 VAL 47 HG13 -0.23 0.02 -0.13 -0.04 0.97 0.60 1pw3A1 VAL 47 HG23 0.16 -0.00 -0.23 -0.04 0.95 0.84 1pw3A1 ILE 48 H 0.09 0.31 0.29 -0.55 8.25 8.38 1pw3A1 ILE 48 HA 0.05 0.47 0.65 -0.75 4.18 4.60 1pw3A1 ILE 48 HB 0.40 -0.17 -0.02 -0.04 1.89 2.06 1pw3A1 ILE 48 HG12 0.07 -0.04 -0.64 -0.04 1.49 0.84 1pw3A1 ILE 48 HG13 -0.01 -0.04 -0.31 -0.04 1.21 0.81 1pw3A1 ILE 48 HG23 0.16 0.01 -0.44 -0.04 0.93 0.62 1pw3A1 ILE 48 HD13 0.02 0.04 -0.27 -0.04 0.88 0.63 1pw3A1 TYR 49 H -0.19 0.72 0.22 -0.55 8.29 8.49 1pw3A1 TYR 49 HA -0.03 0.11 0.68 -0.75 4.56 4.57 1pw3A1 TYR 49 HB2 -0.05 -0.04 0.06 -0.04 3.06 2.98 1pw3A1 TYR 49 HB3 -0.05 0.04 -0.07 -0.04 2.98 2.86 1pw3A1 TYR 49 HD2 -0.07 -0.00 -0.23 -0.04 7.15 6.80 1pw3A1 TYR 49 HE2 -0.04 0.01 -0.34 -0.04 6.85 6.44 1pw3A1 GLU 50 H 0.06 0.16 0.00 -0.55 8.60 8.28 1pw3A1 GLU 50 HA -0.24 -0.01 0.34 -0.75 4.29 3.63 1pw3A1 GLU 50 HB2 -0.33 0.10 -0.19 -0.04 2.09 1.63 1pw3A1 GLU 50 HB3 -0.41 0.02 0.25 -0.04 1.99 1.80 1pw3A1 GLU 50 HG2 -1.77 0.01 0.04 -0.04 2.34 0.58 1pw3A1 GLU 50 HG3 -0.27 -0.03 -0.03 -0.04 2.34 1.97 1pw3A1 ASP 51 H 0.11 0.62 -0.10 -0.55 8.40 8.47 1pw3A1 ASP 51 HA 0.16 0.05 0.32 -0.75 4.63 4.41 1pw3A1 ASP 51 HB2 0.11 0.20 0.13 -0.04 2.71 3.11 1pw3A1 ASP 51 HB3 0.11 -0.04 -0.09 -0.04 2.70 2.65 1pw3A1 ASN 52 H -0.05 0.32 -0.36 -0.55 8.53 7.89 1pw3A1 ASN 52 HA 0.02 0.06 0.77 -0.75 4.76 4.85 1pw3A1 ASN 52 HB2 -0.01 0.01 0.21 -0.04 2.88 3.04 1pw3A1 ASN 52 HB3 0.03 0.08 -0.31 -0.04 2.79 2.55 1pw3A1 ASN 52 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 1pw3A1 ASN 52 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1pw3A1 GLN 53 H -0.27 0.42 0.13 -0.55 8.47 8.20 1pw3A1 GLN 53 HA -0.20 0.10 0.73 -0.75 4.36 4.24 1pw3A1 GLN 53 HB2 -1.44 0.05 0.10 -0.04 2.15 0.82 1pw3A1 GLN 53 HB3 -0.72 0.02 -0.03 -0.04 2.02 1.25 1pw3A1 GLN 53 HG2 -0.29 0.03 0.08 -0.04 2.40 2.19 1pw3A1 GLN 53 HG3 -0.34 -0.05 0.00 -0.04 2.39 1.97 1pw3A1 GLN 53 HE21 -0.06 0.00 -0.05 -0.04 6.97 6.82 1pw3A1 GLN 53 HE22 -0.09 -0.05 -0.15 -0.04 7.69 7.35 1pw3A1 ARG 54 H -0.08 0.13 0.19 -0.55 8.46 8.15 1pw3A1 ARG 54 HA 0.02 0.31 0.86 -0.75 4.34 4.78 1pw3A1 ARG 54 HB2 0.02 -0.14 0.15 -0.04 1.90 1.88 1pw3A1 ARG 54 HB3 0.04 0.16 0.00 -0.04 1.80 1.96 1pw3A1 ARG 54 HG2 0.04 0.16 0.02 -0.04 1.67 1.85 1pw3A1 ARG 54 HG3 0.01 -0.09 -0.04 -0.04 1.67 1.51 1pw3A1 ARG 54 HD2 0.07 0.11 -0.25 -0.04 3.22 3.11 1pw3A1 ARG 54 HD3 0.12 0.20 0.03 -0.04 3.22 3.53 1pw3A1 PRO 55 HA 0.20 -0.02 0.48 -0.51 4.44 4.60 1pw3A1 PRO 55 HB2 0.04 0.16 -0.06 -0.04 2.28 2.38 1pw3A1 PRO 55 HB3 0.03 -0.06 0.07 -0.04 2.02 2.02 1pw3A1 PRO 55 HG2 0.05 0.37 -0.12 -0.04 2.03 2.29 1pw3A1 PRO 55 HG3 0.15 -0.08 -0.17 -0.04 2.03 1.89 1pw3A1 PRO 55 HD2 0.06 0.24 0.05 -0.04 3.68 3.99 1pw3A1 PRO 55 HD3 0.22 0.12 -0.18 -0.04 3.65 3.76 1pw3A1 SER 56 H 0.05 0.05 0.14 -0.55 8.46 8.15 1pw3A1 SER 56 HA 0.04 0.06 0.50 -0.75 4.49 4.33 1pw3A1 SER 56 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 1pw3A1 SER 56 HB3 0.03 0.01 0.14 -0.04 3.93 4.06 1pw3A1 GLY 57 H 0.02 0.11 0.11 -0.55 8.43 8.13 1pw3A1 GLY 57 HA2 0.02 -0.05 0.31 -0.51 4.01 3.78 1pw3A1 GLY 57 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 1pw3A1 VAL 58 H 0.02 0.43 -0.60 -0.55 8.24 7.54 1pw3A1 VAL 58 HA -0.03 0.09 0.67 -0.75 4.13 4.11 1pw3A1 VAL 58 HB 0.01 0.08 0.09 -0.04 2.12 2.25 1pw3A1 VAL 58 HG13 -0.16 0.05 -0.01 -0.04 0.97 0.80 1pw3A1 VAL 58 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.84 1pw3A1 PRO 59 HA 0.08 0.03 0.28 -0.51 4.44 4.32 1pw3A1 PRO 59 HB2 0.18 -0.14 -0.01 -0.04 2.28 2.26 1pw3A1 PRO 59 HB3 0.10 0.02 0.10 -0.04 2.02 2.20 1pw3A1 PRO 59 HG2 0.33 0.02 0.07 -0.04 2.03 2.40 1pw3A1 PRO 59 HG3 0.13 0.07 0.10 -0.04 2.03 2.29 1pw3A1 PRO 59 HD2 0.13 0.08 0.18 -0.04 3.68 4.03 1pw3A1 PRO 59 HD3 0.05 0.27 0.35 -0.04 3.65 4.28 1pw3A1 ASP 60 H 0.06 0.10 0.16 -0.55 8.40 8.17 1pw3A1 ASP 60 HA 0.06 0.25 0.41 -0.75 4.63 4.59 1pw3A1 ASP 60 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 1pw3A1 ASP 60 HB3 0.02 0.02 0.13 -0.04 2.70 2.84 1pw3A1 ARG 61 H 0.05 -0.02 -0.50 -0.55 8.46 7.43 1pw3A1 ARG 61 HA -0.09 0.00 0.44 -0.75 4.34 3.94 1pw3A1 ARG 61 HB2 -0.26 0.02 -0.11 -0.04 1.90 1.51 1pw3A1 ARG 61 HB3 -0.21 0.27 0.05 -0.04 1.80 1.87 1pw3A1 ARG 61 HG2 -0.04 -0.05 -0.05 -0.04 1.67 1.49 1pw3A1 ARG 61 HG3 0.02 -0.11 -0.03 -0.04 1.67 1.51 1pw3A1 ARG 61 HD2 -0.08 0.24 -0.00 -0.04 3.22 3.33 1pw3A1 ARG 61 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.09 1pw3A1 PHE 62 H 0.22 0.44 -0.25 -0.55 8.34 8.20 1pw3A1 PHE 62 HA -0.11 0.16 0.87 -0.75 4.62 4.79 1pw3A1 PHE 62 HB2 -0.02 0.15 0.08 -0.04 3.15 3.32 1pw3A1 PHE 62 HB3 -0.05 -0.02 -0.12 -0.04 3.06 2.82 1pw3A1 PHE 62 HD2 -0.04 0.05 -0.07 -0.04 7.28 7.18 1pw3A1 PHE 62 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 1pw3A1 PHE 62 HZ 0.12 -0.01 -0.09 -0.04 7.32 7.30 1pw3A1 ALA 63 H -0.10 0.59 0.30 -0.55 8.40 8.64 1pw3A1 ALA 63 HA -0.02 0.19 0.96 -0.75 4.34 4.72 1pw3A1 ALA 63 HB3 -0.06 0.00 -0.02 -0.04 1.41 1.28 1pw3A1 GLY 64 H -0.02 0.23 0.22 -0.55 8.43 8.31 1pw3A1 GLY 64 HA2 -0.13 0.25 1.11 -0.51 4.01 4.72 1pw3A1 GLY 64 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 1pw3A1 SER 65 H 0.07 0.55 0.44 -0.55 8.46 8.97 1pw3A1 SER 65 HA 0.04 0.13 0.67 -0.75 4.49 4.58 1pw3A1 SER 65 HB2 0.02 -0.05 0.08 -0.04 3.95 3.95 1pw3A1 SER 65 HB3 -0.01 0.09 -0.16 -0.04 3.93 3.81 1pw3A1 ILE 66 H 0.04 0.26 0.20 -0.55 8.25 8.20 1pw3A1 ILE 66 HA 0.08 0.24 1.03 -0.75 4.18 4.77 1pw3A1 ILE 66 HB 0.04 -0.02 0.08 -0.04 1.89 1.94 1pw3A1 ILE 66 HG12 0.09 -0.02 -0.32 -0.04 1.49 1.20 1pw3A1 ILE 66 HG13 0.06 0.01 -0.10 -0.04 1.21 1.14 1pw3A1 ILE 66 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.64 1pw3A1 ILE 66 HD13 0.09 0.03 -0.01 -0.04 0.88 0.95 1pw3A1 ASP 66 H 0.04 0.94 0.24 -0.55 8.40 9.07 1pw3A1 ASP 66 HA 0.01 0.15 0.91 -0.75 4.63 4.95 1pw3A1 ASP 66 HB2 0.02 0.09 -0.11 -0.04 2.71 2.67 1pw3A1 ASP 66 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 1pw3A1 SER 66 H 0.00 0.26 0.08 -0.55 8.46 8.26 1pw3A1 SER 66 HA -0.01 0.04 0.40 -0.75 4.49 4.16 1pw3A1 SER 66 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 1pw3A1 SER 66 HB3 -0.01 0.04 0.07 -0.04 3.93 3.98 1pw3A1 SER 67 H -0.00 0.05 -0.10 -0.55 8.46 7.86 1pw3A1 SER 67 HA -0.00 0.13 0.47 -0.75 4.49 4.33 1pw3A1 SER 67 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 1pw3A1 SER 67 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1pw3A1 SER 68 H 0.00 0.05 -0.27 -0.55 8.46 7.69 1pw3A1 SER 68 HA 0.00 0.24 0.79 -0.75 4.49 4.77 1pw3A1 SER 68 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 1pw3A1 SER 68 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 1pw3A1 ASN 69 H -0.01 0.13 -0.41 -0.55 8.53 7.70 1pw3A1 ASN 69 HA -0.02 -0.13 0.40 -0.75 4.76 4.26 1pw3A1 ASN 69 HB2 -0.02 0.02 -0.14 -0.04 2.88 2.71 1pw3A1 ASN 69 HB3 -0.02 0.14 0.24 -0.04 2.79 3.11 1pw3A1 ASN 69 HD21 -0.09 0.16 -0.16 -0.04 7.03 6.90 1pw3A1 ASN 69 HD22 -0.04 0.44 0.07 -0.04 7.74 8.17 1pw3A1 SER 70 H 0.01 0.38 0.03 -0.55 8.46 8.34 1pw3A1 SER 70 HA 0.02 0.30 1.19 -0.75 4.49 5.25 1pw3A1 SER 70 HB2 0.07 -0.04 -0.05 -0.04 3.95 3.90 1pw3A1 SER 70 HB3 0.03 0.14 -0.24 -0.04 3.93 3.82 1pw3A1 ALA 71 H 0.12 0.66 0.42 -0.55 8.40 9.06 1pw3A1 ALA 71 HA 0.17 0.19 1.04 -0.75 4.34 4.98 1pw3A1 ALA 71 HB3 0.21 0.01 0.08 -0.04 1.41 1.66 1pw3A1 SER 72 H 0.21 0.64 0.29 -0.55 8.46 9.05 1pw3A1 SER 72 HA 0.15 0.36 1.08 -0.75 4.49 5.33 1pw3A1 SER 72 HB2 0.00 -0.07 -0.09 -0.04 3.95 3.75 1pw3A1 SER 72 HB3 -0.07 0.03 -0.16 -0.04 3.93 3.68 1pw3A1 LEU 73 H -0.68 0.67 0.30 -0.55 8.37 8.11 1pw3A1 LEU 73 HA -0.64 0.34 0.96 -0.75 4.35 4.26 1pw3A1 LEU 73 HB2 -2.77 -0.03 -0.04 -0.04 1.64 -1.24 1pw3A1 LEU 73 HB3 -1.34 -0.04 0.11 -0.04 1.64 0.32 1pw3A1 LEU 73 HG -0.46 0.00 -0.37 -0.04 1.64 0.78 1pw3A1 LEU 73 HD13 -0.26 0.05 -0.19 -0.04 0.93 0.48 1pw3A1 LEU 73 HD23 -0.28 -0.02 -0.17 -0.04 0.89 0.38 1pw3A1 THR 74 H -0.26 0.80 0.28 -0.55 8.28 8.54 1pw3A1 THR 74 HA -0.23 0.24 1.05 -0.75 4.39 4.70 1pw3A1 THR 74 HB -0.14 0.02 0.11 -0.04 4.32 4.27 1pw3A1 THR 74 HG23 -0.12 -0.01 -0.15 -0.04 1.22 0.90 1pw3A1 ILE 75 H -0.26 0.55 0.25 -0.55 8.25 8.24 1pw3A1 ILE 75 HA -0.44 0.42 1.10 -0.75 4.18 4.50 1pw3A1 ILE 75 HB -0.34 -0.10 0.08 -0.04 1.89 1.49 1pw3A1 ILE 75 HG12 -0.54 0.04 -0.18 -0.04 1.49 0.76 1pw3A1 ILE 75 HG13 -0.41 -0.08 -0.39 -0.04 1.21 0.28 1pw3A1 ILE 75 HG23 -0.77 0.02 -0.20 -0.04 0.93 -0.05 1pw3A1 ILE 75 HD13 -0.59 -0.00 -0.14 -0.04 0.88 0.10 1pw3A1 SER 76 H -0.25 0.64 0.22 -0.55 8.46 8.52 1pw3A1 SER 76 HA -0.13 0.06 0.75 -0.75 4.49 4.41 1pw3A1 SER 76 HB2 -0.09 -0.06 0.05 -0.04 3.95 3.81 1pw3A1 SER 76 HB3 -0.11 -0.01 -0.00 -0.04 3.93 3.77 1pw3A1 GLY 77 H -0.08 0.16 -0.07 -0.55 8.43 7.89 1pw3A1 GLY 77 HA2 -0.06 0.08 0.26 -0.51 4.01 3.77 1pw3A1 GLY 77 HA3 -0.07 -0.01 0.28 -0.51 4.01 3.71 1pw3A1 LEU 78 H -0.08 0.52 -0.16 -0.55 8.37 8.10 1pw3A1 LEU 78 HA -0.10 0.07 0.12 -0.75 4.35 3.68 1pw3A1 LEU 78 HB2 -0.07 0.14 0.01 -0.04 1.64 1.68 1pw3A1 LEU 78 HB3 -0.04 -0.10 -0.21 -0.04 1.64 1.25 1pw3A1 LEU 78 HG -0.04 -0.00 -0.25 -0.04 1.64 1.31 1pw3A1 LEU 78 HD13 -0.15 0.04 -0.17 -0.04 0.93 0.61 1pw3A1 LEU 78 HD23 -0.06 -0.00 -0.36 -0.04 0.89 0.42 1pw3A1 LYS 79 H -0.02 0.18 0.16 -0.55 8.42 8.19 1pw3A1 LYS 79 HA 0.00 0.18 0.91 -0.75 4.32 4.65 1pw3A1 LYS 79 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 1pw3A1 LYS 79 HB3 0.03 -0.09 0.13 -0.04 1.79 1.82 1pw3A1 LYS 79 HG2 0.00 0.01 0.02 -0.04 1.46 1.44 1pw3A1 LYS 79 HG3 -0.01 0.27 -0.07 -0.04 1.46 1.61 1pw3A1 LYS 79 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 1pw3A1 LYS 79 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 1pw3A1 LYS 79 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1pw3A1 LYS 79 HE3 0.01 0.06 0.01 -0.04 2.99 3.02 1pw3A1 THR 80 H 0.02 0.19 0.15 -0.55 8.28 8.09 1pw3A1 THR 80 HA 0.03 0.10 0.35 -0.75 4.39 4.11 1pw3A1 THR 80 HB 0.02 0.07 0.08 -0.04 4.32 4.46 1pw3A1 THR 80 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1pw3A1 GLU 81 H 0.04 0.03 -0.23 -0.55 8.60 7.90 1pw3A1 GLU 81 HA 0.05 0.12 0.40 -0.75 4.29 4.11 1pw3A1 GLU 81 HB2 0.06 0.06 0.08 -0.04 2.09 2.24 1pw3A1 GLU 81 HB3 0.05 -0.06 0.07 -0.04 1.99 2.02 1pw3A1 GLU 81 HG2 0.09 -0.09 -0.16 -0.04 2.34 2.15 1pw3A1 GLU 81 HG3 0.11 0.07 -0.24 -0.04 2.34 2.24 1pw3A1 ASP 82 H 0.08 0.41 -0.53 -0.55 8.40 7.82 1pw3A1 ASP 82 HA 0.26 0.07 0.30 -0.75 4.63 4.51 1pw3A1 ASP 82 HB2 0.06 0.12 -0.02 -0.04 2.71 2.83 1pw3A1 ASP 82 HB3 0.15 -0.02 -0.02 -0.04 2.70 2.76 1pw3A1 GLU 83 H 0.09 0.35 -0.38 -0.55 8.60 8.11 1pw3A1 GLU 83 HA 0.12 0.11 0.49 -0.75 4.29 4.25 1pw3A1 GLU 83 HB2 0.05 -0.13 0.18 -0.04 2.09 2.15 1pw3A1 GLU 83 HB3 0.05 0.04 0.19 -0.04 1.99 2.23 1pw3A1 GLU 83 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.23 1pw3A1 GLU 83 HG3 0.06 0.38 0.27 -0.04 2.34 3.00 1pw3A1 ALA 84 H 0.14 0.35 0.43 -0.55 8.40 8.77 1pw3A1 ALA 84 HA -0.01 0.03 0.55 -0.75 4.34 4.16 1pw3A1 ALA 84 HB3 -0.18 0.04 -0.28 -0.04 1.41 0.95 1pw3A1 ASP 85 H -0.06 0.60 0.30 -0.55 8.40 8.69 1pw3A1 ASP 85 HA -0.01 0.24 0.96 -0.75 4.63 5.06 1pw3A1 ASP 85 HB2 0.10 0.05 0.13 -0.04 2.71 2.95 1pw3A1 ASP 85 HB3 -0.29 -0.02 -0.09 -0.04 2.70 2.26 1pw3A1 TYR 86 H 0.07 0.58 0.32 -0.55 8.29 8.71 1pw3A1 TYR 86 HA 0.22 0.43 1.10 -0.75 4.56 5.56 1pw3A1 TYR 86 HB2 0.12 -0.01 0.13 -0.04 3.06 3.25 1pw3A1 TYR 86 HB3 0.32 -0.04 -0.06 -0.04 2.98 3.16 1pw3A1 TYR 86 HD2 0.13 0.05 -0.13 -0.04 7.15 7.16 1pw3A1 TYR 86 HE2 0.17 0.04 -0.07 -0.04 6.85 6.96 1pw3A1 TYR 87 H 0.54 0.63 0.30 -0.55 8.29 9.21 1pw3A1 TYR 87 HA 0.24 0.04 0.90 -0.75 4.56 4.98 1pw3A1 TYR 87 HB2 0.32 -0.06 0.05 -0.04 3.06 3.34 1pw3A1 TYR 87 HB3 0.33 0.13 -0.05 -0.04 2.98 3.35 1pw3A1 TYR 87 HD2 0.07 0.14 -0.21 -0.04 7.15 7.11 1pw3A1 TYR 87 HE2 -0.03 0.09 -0.24 -0.04 6.85 6.63 1pw3A1 CYS 88 H -0.02 0.07 0.14 -0.55 8.50 8.14 1pw3A1 CYS 88 HA -0.76 0.36 1.01 -0.75 4.58 4.43 1pw3A1 CYS 88 HB2 -1.00 0.03 0.04 -0.04 2.97 2.00 1pw3A1 CYS 88 HB3 -2.14 0.03 -0.02 -0.04 2.97 0.80 1pw3A1 GLN 89 H -0.37 0.43 0.33 -0.55 8.47 8.31 1pw3A1 GLN 89 HA -0.30 0.29 0.97 -0.75 4.36 4.56 1pw3A1 GLN 89 HB2 -0.32 0.02 -0.30 -0.04 2.15 1.51 1pw3A1 GLN 89 HB3 -0.01 -0.07 -0.03 -0.04 2.02 1.87 1pw3A1 GLN 89 HG2 -0.85 0.19 0.04 -0.04 2.40 1.74 1pw3A1 GLN 89 HG3 -1.41 -0.05 -0.11 -0.04 2.39 0.78 1pw3A1 GLN 89 HE21 -1.55 -0.08 -0.22 -0.04 6.97 5.08 1pw3A1 GLN 89 HE22 -0.94 0.34 -0.05 -0.04 7.69 6.99 1pw3A1 SER 90 H -0.25 0.62 0.32 -0.55 8.46 8.60 1pw3A1 SER 90 HA -0.20 0.25 0.63 -0.75 4.49 4.42 1pw3A1 SER 90 HB2 -0.03 -0.05 -0.18 -0.04 3.95 3.65 1pw3A1 SER 90 HB3 0.27 -0.03 -0.08 -0.04 3.93 4.06 1pw3A1 TYR 91 H 0.27 0.22 0.12 -0.55 8.29 8.35 1pw3A1 TYR 91 HA -0.01 0.37 0.98 -0.75 4.56 5.14 1pw3A1 TYR 91 HB2 0.07 -0.11 0.03 -0.04 3.06 3.02 1pw3A1 TYR 91 HB3 0.03 0.24 -0.22 -0.04 2.98 2.99 1pw3A1 TYR 91 HD2 0.04 0.05 -0.25 -0.04 7.15 6.94 1pw3A1 TYR 91 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.70 1pw3A1 ASP 92 H 0.01 0.71 0.06 -0.55 8.40 8.63 1pw3A1 ASP 92 HA 0.24 0.10 0.78 -0.75 4.63 4.99 1pw3A1 ASP 92 HB2 -0.45 0.00 0.00 -0.04 2.71 2.23 1pw3A1 ASP 92 HB3 -0.17 0.04 0.13 -0.04 2.70 2.65 1pw3A1 ALA 93 H 0.10 0.18 -0.02 -0.55 8.40 8.11 1pw3A1 ALA 93 HA 0.04 0.06 0.29 -0.75 4.34 3.97 1pw3A1 ALA 93 HB3 0.02 0.05 0.23 -0.04 1.41 1.67 1pw3A1 ARG 94 H 0.02 0.13 0.20 -0.55 8.46 8.26 1pw3A1 ARG 94 HA -0.01 0.18 0.64 -0.75 4.34 4.40 1pw3A1 ARG 94 HB2 -0.00 -0.05 0.09 -0.04 1.90 1.90 1pw3A1 ARG 94 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 1pw3A1 ARG 94 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.62 1pw3A1 ARG 94 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 1pw3A1 ARG 94 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.02 1pw3A1 ARG 94 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.10 1pw3A1 ASN 95 H 0.04 0.43 -0.09 -0.55 8.53 8.37 1pw3A1 ASN 95 HA 0.03 0.03 0.36 -0.75 4.76 4.43 1pw3A1 ASN 95 HB2 -0.05 0.04 0.14 -0.04 2.88 2.97 1pw3A1 ASN 95 HB3 -0.04 0.08 0.02 -0.04 2.79 2.80 1pw3A1 ASN 95 HD21 -0.01 -0.05 0.06 -0.04 7.03 6.99 1pw3A1 ASN 95 HD22 -0.02 0.11 0.11 -0.04 7.74 7.90 1pw3A1 VAL 96 H 0.01 0.09 0.20 -0.55 8.24 7.99 1pw3A1 VAL 96 HA -0.25 0.20 0.64 -0.75 4.13 3.96 1pw3A1 VAL 96 HB -0.04 -0.05 0.14 -0.04 2.12 2.13 1pw3A1 VAL 96 HG13 -0.39 -0.00 -0.15 -0.04 0.97 0.38 1pw3A1 VAL 96 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1pw3A1 VAL 97 H -0.35 0.71 0.32 -0.55 8.24 8.37 1pw3A1 VAL 97 HA -0.15 0.16 0.84 -0.75 4.13 4.22 1pw3A1 VAL 97 HB -0.26 -0.12 -0.12 -0.04 2.12 1.58 1pw3A1 VAL 97 HG13 -0.18 0.01 -0.28 -0.04 0.97 0.48 1pw3A1 VAL 97 HG23 -0.66 0.02 -0.25 -0.04 0.95 0.02 1pw3A1 PHE 98 H 0.08 0.21 0.13 -0.55 8.34 8.20 1pw3A1 PHE 98 HA -0.03 0.21 1.09 -0.75 4.62 5.13 1pw3A1 PHE 98 HB2 -0.07 -0.07 0.09 -0.04 3.15 3.07 1pw3A1 PHE 98 HB3 -0.00 0.26 0.00 -0.04 3.06 3.27 1pw3A1 PHE 98 HD2 -0.05 0.05 -0.08 -0.04 7.28 7.16 1pw3A1 PHE 98 HE2 -0.28 -0.02 -0.12 -0.04 7.38 6.92 1pw3A1 PHE 98 HZ -0.56 -0.01 -0.09 -0.04 7.32 6.61 1pw3A1 GLY 99 H 0.17 0.62 0.24 -0.55 8.43 8.91 1pw3A1 GLY 99 HA2 0.11 0.35 0.75 -0.51 4.01 4.71 1pw3A1 GLY 99 HA3 0.11 -0.11 0.32 -0.51 4.01 3.82 1pw3A1 GLY 100 H 0.12 0.11 0.22 -0.55 8.43 8.33 1pw3A1 GLY 100 HA2 0.17 0.10 0.44 -0.51 4.01 4.20 1pw3A1 GLY 100 HA3 0.11 0.02 0.39 -0.51 4.01 4.02 1pw3A1 GLY 101 H 0.09 -0.13 -0.34 -0.55 8.43 7.51 1pw3A1 GLY 101 HA2 -0.51 0.14 0.31 -0.51 4.01 3.45 1pw3A1 GLY 101 HA3 -0.72 0.10 0.43 -0.51 4.01 3.31 1pw3A1 THR 102 H -0.08 0.49 0.30 -0.55 8.28 8.45 1pw3A1 THR 102 HA 0.04 0.33 0.76 -0.75 4.39 4.77 1pw3A1 THR 102 HB 0.14 -0.09 0.12 -0.04 4.32 4.45 1pw3A1 THR 102 HG23 0.04 -0.03 -0.40 -0.04 1.22 0.79 1pw3A1 ARG 103 H 0.06 0.80 0.32 -0.55 8.46 9.09 1pw3A1 ARG 103 HA 0.07 0.16 0.88 -0.75 4.34 4.70 1pw3A1 ARG 103 HB2 0.04 -0.00 0.09 -0.04 1.90 1.99 1pw3A1 ARG 103 HB3 0.06 -0.03 0.22 -0.04 1.80 2.01 1pw3A1 ARG 103 HG2 0.05 -0.06 -0.34 -0.04 1.67 1.29 1pw3A1 ARG 103 HG3 0.05 0.08 -0.14 -0.04 1.67 1.62 1pw3A1 ARG 103 HD2 0.04 0.00 -0.04 -0.04 3.22 3.17 1pw3A1 ARG 103 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 1pw3A1 LEU 104 H 0.18 0.79 0.43 -0.55 8.37 9.23 1pw3A1 LEU 104 HA 0.06 0.23 0.90 -0.75 4.35 4.79 1pw3A1 LEU 104 HB2 0.06 -0.04 -0.03 -0.04 1.64 1.58 1pw3A1 LEU 104 HB3 0.31 0.12 0.21 -0.04 1.64 2.23 1pw3A1 LEU 104 HG 0.07 -0.09 -0.53 -0.04 1.64 1.05 1pw3A1 LEU 104 HD13 -0.02 0.01 -0.24 -0.04 0.93 0.63 1pw3A1 LEU 104 HD23 0.00 0.05 -0.20 -0.04 0.89 0.69 1pw3A1 THR 105 H 0.03 0.65 0.40 -0.55 8.28 8.81 1pw3A1 THR 105 HA 0.04 0.12 0.84 -0.75 4.39 4.64 1pw3A1 THR 105 HB 0.02 -0.04 0.17 -0.04 4.32 4.43 1pw3A1 THR 105 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 1pw3A1 VAL 106 H 0.03 0.21 0.07 -0.55 8.24 8.01 1pw3A1 VAL 106 HA 0.01 0.32 0.88 -0.75 4.13 4.57 1pw3A1 VAL 106 HB 0.02 -0.02 0.09 -0.04 2.12 2.18 1pw3A1 VAL 106 HG13 0.00 -0.00 -0.33 -0.04 0.97 0.60 1pw3A1 VAL 106 HG23 0.03 0.04 -0.25 -0.04 0.95 0.72 1pw3A1 LEU 107 H 0.00 0.61 0.18 -0.55 8.37 8.61 1pw3A1 LEU 107 HA 0.01 0.02 0.33 -0.75 4.35 3.95 1pw3A1 LEU 107 HB2 -0.00 -0.04 -0.05 -0.04 1.64 1.52 1pw3A1 LEU 107 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 1pw3A1 LEU 107 HG -0.00 0.11 -0.11 -0.04 1.64 1.60 1pw3A1 LEU 107 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1pw3A1 LEU 107 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1pw3A1 GLY 108 H 0.01 0.13 0.08 -0.55 8.43 8.10 1pw3A1 GLY 108 HA2 0.00 0.03 0.21 -0.51 4.01 3.74 1pw3A1 GLY 108 HA3 0.00 0.10 0.34 -0.51 4.01 3.94