============================================================================= 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. TYR 31 0.840 -87.226 15.855 65.342 -99.200 -91.000 PHE 33 1.000 -80.611 12.214 58.204 -99.200 -91.000 TRP 44 1.040 -78.726 9.078 79.113 -99.200 -91.000 TRP6 44 1.020 -79.851 7.058 79.596 -99.200 -91.000 HIS 45 0.900 -85.814 13.813 78.176 -99.200 -91.000 PHE 65 1.000 -86.281 0.514 89.273 -99.200 -91.000 TYR 74 0.840 -81.709 -1.842 76.350 -99.200 -91.000 TYR 75 0.840 -88.221 -1.483 81.594 -99.200 -91.000 HIS 114 0.900 -82.294 11.721 95.301 -99.200 -91.000 PHE 115 1.000 -84.726 4.161 95.228 -99.200 -91.000 TYR 141 0.840 -90.271 2.727 96.205 -99.200 -91.000 TYR 143 0.840 -90.294 0.595 102.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jwnG1 ALA 1 HA -0.00 -0.07 0.17 -0.75 4.34 3.68 3jwnG1 ALA 1 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.38 3jwnG1 ASP 2 H -0.00 0.04 0.11 -0.55 8.40 8.01 3jwnG1 ASP 2 HA -0.00 0.12 0.48 -0.75 4.63 4.47 3jwnG1 ASP 2 HB2 -0.00 -0.05 0.11 -0.04 2.71 2.73 3jwnG1 ASP 2 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 3jwnG1 VAL 3 H -0.00 0.07 0.04 -0.55 8.24 7.80 3jwnG1 VAL 3 HA -0.00 0.22 0.78 -0.75 4.13 4.37 3jwnG1 VAL 3 HB -0.00 -0.04 -0.03 -0.04 2.12 2.00 3jwnG1 VAL 3 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 3jwnG1 VAL 3 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.76 3jwnG1 THR 4 H -0.00 0.22 0.07 -0.55 8.28 8.02 3jwnG1 THR 4 HA -0.00 0.17 0.86 -0.75 4.39 4.67 3jwnG1 THR 4 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 3jwnG1 THR 4 HG23 -0.00 -0.00 -0.18 -0.04 1.22 1.00 3jwnG1 ILE 5 H -0.00 0.21 0.05 -0.55 8.25 7.96 3jwnG1 ILE 5 HA -0.00 0.16 0.84 -0.75 4.18 4.42 3jwnG1 ILE 5 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 3jwnG1 ILE 5 HG12 -0.00 0.04 -0.13 -0.04 1.49 1.36 3jwnG1 ILE 5 HG13 -0.00 -0.06 -0.17 -0.04 1.21 0.94 3jwnG1 ILE 5 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 3jwnG1 ILE 5 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 3jwnG1 THR 6 H -0.00 0.23 0.10 -0.55 8.28 8.06 3jwnG1 THR 6 HA -0.00 0.16 0.87 -0.75 4.39 4.66 3jwnG1 THR 6 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 3jwnG1 THR 6 HG23 0.00 -0.00 -0.18 -0.04 1.22 1.00 3jwnG1 VAL 7 H -0.00 0.23 0.05 -0.55 8.24 7.97 3jwnG1 VAL 7 HA -0.00 0.15 0.89 -0.75 4.13 4.41 3jwnG1 VAL 7 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 3jwnG1 VAL 7 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 3jwnG1 VAL 7 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 3jwnG1 ASN 8 H -0.00 0.21 0.12 -0.55 8.53 8.31 3jwnG1 ASN 8 HA 0.00 0.17 0.91 -0.75 4.76 5.08 3jwnG1 ASN 8 HB2 0.00 -0.01 0.07 -0.04 2.88 2.91 3jwnG1 ASN 8 HB3 0.00 0.04 0.00 -0.04 2.79 2.79 3jwnG1 ASN 8 HD21 0.00 0.00 -0.07 -0.04 7.03 6.92 3jwnG1 ASN 8 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 3jwnG1 GLY 9 H 0.00 0.27 0.19 -0.55 8.43 8.34 3jwnG1 GLY 9 HA2 -0.00 0.14 0.62 -0.51 4.01 4.26 3jwnG1 GLY 9 HA3 -0.00 0.03 0.24 -0.51 4.01 3.77 3jwnG1 LYS 10 H -0.00 0.28 0.14 -0.55 8.42 8.29 3jwnG1 LYS 10 HA 0.00 0.11 0.74 -0.75 4.32 4.41 3jwnG1 LYS 10 HB2 0.00 0.03 -0.26 -0.04 1.87 1.60 3jwnG1 LYS 10 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 3jwnG1 LYS 10 HG2 0.00 0.01 -0.31 -0.04 1.46 1.12 3jwnG1 LYS 10 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 3jwnG1 LYS 10 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 3jwnG1 LYS 10 HD3 0.00 0.00 -0.05 -0.04 1.68 1.60 3jwnG1 LYS 10 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 3jwnG1 LYS 10 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 3jwnG1 VAL 11 H 0.00 0.20 0.11 -0.55 8.24 8.00 3jwnG1 VAL 11 HA -0.00 0.18 0.88 -0.75 4.13 4.43 3jwnG1 VAL 11 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 3jwnG1 VAL 11 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 3jwnG1 VAL 11 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 3jwnG1 VAL 12 H -0.00 0.25 0.07 -0.55 8.24 8.01 3jwnG1 VAL 12 HA 0.01 0.14 0.95 -0.75 4.13 4.47 3jwnG1 VAL 12 HB 0.01 0.12 -0.06 -0.04 2.12 2.15 3jwnG1 VAL 12 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3jwnG1 VAL 12 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.89 3jwnG1 ALA 13 H 0.02 0.09 0.06 -0.55 8.40 8.02 3jwnG1 ALA 13 HA 0.01 0.03 0.21 -0.75 4.34 3.84 3jwnG1 ALA 13 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 3jwnG1 LYS 14 H -0.05 0.20 0.09 -0.55 8.42 8.10 3jwnG1 LYS 14 HA -0.07 0.17 0.82 -0.75 4.32 4.47 3jwnG1 LYS 14 HB2 -0.07 -0.01 0.00 -0.04 1.87 1.75 3jwnG1 LYS 14 HB3 -0.09 0.06 0.06 -0.04 1.79 1.77 3jwnG1 LYS 14 HG2 -0.03 0.09 -0.40 -0.04 1.46 1.09 3jwnG1 LYS 14 HG3 -0.03 0.12 -0.22 -0.04 1.46 1.29 3jwnG1 LYS 14 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.54 3jwnG1 LYS 14 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.58 3jwnG1 LYS 14 HE2 -0.04 0.05 0.05 -0.04 2.99 3.00 3jwnG1 LYS 14 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 3jwnG1 PRO 15 HA -1.85 -0.06 0.28 -0.51 4.44 2.30 3jwnG1 PRO 15 HB2 -0.21 0.09 0.03 -0.04 2.28 2.15 3jwnG1 PRO 15 HB3 -0.32 0.00 0.10 -0.04 2.02 1.76 3jwnG1 PRO 15 HG2 -0.08 0.03 0.09 -0.04 2.03 2.03 3jwnG1 PRO 15 HG3 -0.10 0.01 0.09 -0.04 2.03 2.00 3jwnG1 PRO 15 HD2 -0.13 0.11 0.17 -0.04 3.68 3.79 3jwnG1 PRO 15 HD3 -0.11 0.12 0.24 -0.04 3.65 3.86 3jwnG1 CYS 16 H -0.63 -0.02 0.08 -0.55 8.50 7.38 3jwnG1 CYS 16 HA -0.13 0.33 0.69 -0.75 4.58 4.72 3jwnG1 CYS 16 HB2 -0.01 -0.10 -0.15 -0.04 2.97 2.68 3jwnG1 CYS 16 HB3 -0.04 0.14 -0.18 -0.04 2.97 2.84 3jwnG1 THR 17 H -0.04 0.80 0.22 -0.55 8.28 8.71 3jwnG1 THR 17 HA -0.01 0.13 0.87 -0.75 4.39 4.62 3jwnG1 THR 17 HB -0.01 -0.08 0.04 -0.04 4.32 4.23 3jwnG1 THR 17 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 3jwnG1 VAL 18 H 0.03 0.21 0.06 -0.55 8.24 7.99 3jwnG1 VAL 18 HA -0.01 0.06 0.76 -0.75 4.13 4.19 3jwnG1 VAL 18 HB 0.09 0.01 0.09 -0.04 2.12 2.26 3jwnG1 VAL 18 HG13 0.14 -0.01 -0.26 -0.04 0.97 0.80 3jwnG1 VAL 18 HG23 0.08 0.01 -0.06 -0.04 0.95 0.94 3jwnG1 SER 19 H 0.02 0.52 0.34 -0.55 8.46 8.80 3jwnG1 SER 19 HA 0.03 0.09 0.49 -0.75 4.49 4.34 3jwnG1 SER 19 HB2 0.04 -0.06 0.15 -0.04 3.95 4.03 3jwnG1 SER 19 HB3 0.03 -0.01 0.00 -0.04 3.93 3.91 3jwnG1 THR 20 H 0.07 0.21 0.14 -0.55 8.28 8.15 3jwnG1 THR 20 HA 0.06 0.09 0.49 -0.75 4.39 4.28 3jwnG1 THR 20 HB 0.08 0.04 0.01 -0.04 4.32 4.41 3jwnG1 THR 20 HG23 0.08 0.09 0.09 -0.04 1.22 1.43 3jwnG1 THR 21 H 0.05 0.35 0.19 -0.55 8.28 8.32 3jwnG1 THR 21 HA 0.07 0.10 0.59 -0.75 4.39 4.40 3jwnG1 THR 21 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 3jwnG1 THR 21 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 3jwnG1 ASN 22 H 0.04 0.11 -0.02 -0.55 8.53 8.11 3jwnG1 ASN 22 HA 0.03 0.21 0.87 -0.75 4.76 5.12 3jwnG1 ASN 22 HB2 0.02 -0.02 0.14 -0.04 2.88 2.98 3jwnG1 ASN 22 HB3 0.02 0.05 0.02 -0.04 2.79 2.84 3jwnG1 ASN 22 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 3jwnG1 ASN 22 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 3jwnG1 ALA 23 H 0.04 0.21 -0.03 -0.55 8.40 8.08 3jwnG1 ALA 23 HA 0.05 0.08 0.67 -0.75 4.34 4.38 3jwnG1 ALA 23 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 3jwnG1 THR 24 H 0.04 0.20 0.11 -0.55 8.28 8.07 3jwnG1 THR 24 HA 0.01 0.17 0.91 -0.75 4.39 4.73 3jwnG1 THR 24 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 3jwnG1 THR 24 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 3jwnG1 VAL 25 H 0.01 0.20 0.08 -0.55 8.24 7.98 3jwnG1 VAL 25 HA 0.05 0.21 0.87 -0.75 4.13 4.50 3jwnG1 VAL 25 HB -0.01 -0.02 0.01 -0.04 2.12 2.05 3jwnG1 VAL 25 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 3jwnG1 VAL 25 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 3jwnG1 ASP 26 H 0.04 0.28 0.02 -0.55 8.40 8.20 3jwnG1 ASP 26 HA -0.05 0.11 0.81 -0.75 4.63 4.75 3jwnG1 ASP 26 HB2 0.01 0.05 -0.14 -0.04 2.71 2.58 3jwnG1 ASP 26 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 3jwnG1 LEU 27 H -0.15 0.18 0.03 -0.55 8.37 7.88 3jwnG1 LEU 27 HA -0.68 0.15 0.43 -0.75 4.35 3.49 3jwnG1 LEU 27 HB2 -0.17 0.02 -0.02 -0.04 1.64 1.43 3jwnG1 LEU 27 HB3 -0.23 -0.01 -0.04 -0.04 1.64 1.32 3jwnG1 LEU 27 HG -0.25 -0.04 -0.14 -0.04 1.64 1.17 3jwnG1 LEU 27 HD13 -0.13 -0.00 -0.14 -0.04 0.93 0.61 3jwnG1 LEU 27 HD23 -0.39 0.00 -0.08 -0.04 0.89 0.39 3jwnG1 GLY 28 H -0.08 -0.00 -0.19 -0.55 8.43 7.61 3jwnG1 GLY 28 HA2 -0.03 0.01 0.23 -0.51 4.01 3.70 3jwnG1 GLY 28 HA3 -0.03 0.13 0.53 -0.51 4.01 4.13 3jwnG1 ASP 29 H -0.09 0.21 0.18 -0.55 8.40 8.14 3jwnG1 ASP 29 HA -0.15 0.13 0.92 -0.75 4.63 4.78 3jwnG1 ASP 29 HB2 -0.10 -0.02 0.15 -0.04 2.71 2.70 3jwnG1 ASP 29 HB3 -0.19 0.06 0.00 -0.04 2.70 2.53 3jwnG1 LEU 30 H -0.24 0.15 0.09 -0.55 8.37 7.83 3jwnG1 LEU 30 HA -0.46 0.20 0.80 -0.75 4.35 4.13 3jwnG1 LEU 30 HB2 -0.15 0.02 -0.08 -0.04 1.64 1.39 3jwnG1 LEU 30 HB3 -0.15 -0.03 -0.01 -0.04 1.64 1.41 3jwnG1 LEU 30 HG -0.17 -0.01 -0.31 -0.04 1.64 1.11 3jwnG1 LEU 30 HD13 -0.13 -0.00 -0.12 -0.04 0.93 0.64 3jwnG1 LEU 30 HD23 -0.15 0.05 -0.07 -0.04 0.89 0.67 3jwnG1 TYR 31 H -0.08 0.21 0.07 -0.55 8.29 7.94 3jwnG1 TYR 31 HA 0.02 0.19 0.92 -0.75 4.56 4.93 3jwnG1 TYR 31 HB2 0.04 -0.01 0.07 -0.04 3.06 3.12 3jwnG1 TYR 31 HB3 0.06 -0.04 -0.02 -0.04 2.98 2.93 3jwnG1 TYR 31 HD2 0.02 0.00 -0.06 -0.04 7.15 7.07 3jwnG1 TYR 31 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 3jwnG1 SER 32 H 0.15 0.21 0.10 -0.55 8.46 8.38 3jwnG1 SER 32 HA 0.05 0.17 0.17 -0.75 4.49 4.12 3jwnG1 SER 32 HB2 0.10 -0.02 -0.02 -0.04 3.95 3.96 3jwnG1 SER 32 HB3 0.05 0.23 0.02 -0.04 3.93 4.20 3jwnG1 PHE 33 H 0.24 0.06 -0.18 -0.55 8.34 7.90 3jwnG1 PHE 33 HA 0.01 0.11 0.38 -0.75 4.62 4.37 3jwnG1 PHE 33 HB2 0.00 0.00 0.06 -0.04 3.15 3.17 3jwnG1 PHE 33 HB3 0.01 -0.03 -0.00 -0.04 3.06 2.99 3jwnG1 PHE 33 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.17 3jwnG1 PHE 33 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 3jwnG1 PHE 33 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 3jwnG1 SER 34 H 0.14 0.16 -0.31 -0.55 8.46 7.90 3jwnG1 SER 34 HA -0.13 0.11 0.66 -0.75 4.49 4.38 3jwnG1 SER 34 HB2 0.07 0.08 0.10 -0.04 3.95 4.15 3jwnG1 SER 34 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 3jwnG1 LEU 35 H -0.00 0.31 -0.18 -0.55 8.37 7.95 3jwnG1 LEU 35 HA -0.07 0.13 0.62 -0.75 4.35 4.28 3jwnG1 LEU 35 HB2 -0.03 0.04 0.03 -0.04 1.64 1.65 3jwnG1 LEU 35 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.56 3jwnG1 LEU 35 HG -0.02 0.06 -0.13 -0.04 1.64 1.50 3jwnG1 LEU 35 HD13 -0.07 -0.02 -0.23 -0.04 0.93 0.58 3jwnG1 LEU 35 HD23 -0.08 0.02 -0.39 -0.04 0.89 0.40 3jwnG1 MET 36 H -0.12 0.22 -0.54 -0.55 8.47 7.49 3jwnG1 MET 36 HA -0.04 0.06 0.62 -0.75 4.52 4.40 3jwnG1 MET 36 HB2 -0.19 0.12 0.10 -0.04 2.15 2.14 3jwnG1 MET 36 HB3 -0.09 -0.03 -0.02 -0.04 2.03 1.84 3jwnG1 MET 36 HG2 -0.01 -0.05 0.01 -0.04 2.63 2.54 3jwnG1 MET 36 HG3 -0.02 0.12 -0.02 -0.04 2.56 2.60 3jwnG1 MET 36 HE3 -0.04 -0.01 -0.00 -0.04 2.10 2.01 3jwnG1 SER 37 H -0.09 0.10 0.05 -0.55 8.46 7.97 3jwnG1 SER 37 HA -0.05 0.12 0.38 -0.75 4.49 4.19 3jwnG1 SER 37 HB2 -0.05 0.06 0.07 -0.04 3.95 3.99 3jwnG1 SER 37 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90 3jwnG1 ALA 38 H -0.03 0.10 0.10 -0.55 8.40 8.02 3jwnG1 ALA 38 HA -0.04 0.00 0.08 -0.75 4.34 3.63 3jwnG1 ALA 38 HB3 -0.02 0.08 0.08 -0.04 1.41 1.51 3jwnG1 GLY 39 H -0.05 0.49 0.31 -0.55 8.43 8.64 3jwnG1 GLY 39 HA2 -0.06 -0.07 0.28 -0.51 4.01 3.66 3jwnG1 GLY 39 HA3 -0.04 0.08 0.65 -0.51 4.01 4.19 3jwnG1 ALA 40 H -0.07 0.31 -0.03 -0.55 8.40 8.06 3jwnG1 ALA 40 HA -0.08 0.08 0.54 -0.75 4.34 4.12 3jwnG1 ALA 40 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 3jwnG1 ALA 41 H -0.11 0.26 0.22 -0.55 8.40 8.22 3jwnG1 ALA 41 HA -0.18 0.08 0.90 -0.75 4.34 4.38 3jwnG1 ALA 41 HB3 -0.27 0.01 -0.05 -0.04 1.41 1.07 3jwnG1 SER 42 H -0.23 0.55 0.23 -0.55 8.46 8.46 3jwnG1 SER 42 HA -0.12 0.11 0.70 -0.75 4.49 4.43 3jwnG1 SER 42 HB2 -0.11 -0.00 0.18 -0.04 3.95 3.97 3jwnG1 SER 42 HB3 -0.15 -0.05 0.07 -0.04 3.93 3.76 3jwnG1 ALA 43 H -0.04 0.09 0.16 -0.55 8.40 8.06 3jwnG1 ALA 43 HA -0.08 0.06 0.55 -0.75 4.34 4.11 3jwnG1 ALA 43 HB3 0.06 0.02 0.11 -0.04 1.41 1.57 3jwnG1 TRP 44 H 0.11 0.07 0.13 -0.55 7.97 7.73 3jwnG1 TRP 44 HA 0.08 0.12 0.36 -0.75 4.62 4.43 3jwnG1 TRP 44 HB2 0.01 -0.02 0.06 -0.04 3.23 3.24 3jwnG1 TRP 44 HB3 0.03 -0.02 -0.12 -0.04 3.23 3.07 3jwnG1 TRP 44 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 3jwnG1 TRP 44 HE1 0.01 0.01 -0.08 -0.04 10.20 10.09 3jwnG1 TRP 44 HE3 0.03 -0.05 -0.53 -0.04 7.59 6.99 3jwnG1 TRP 44 HZ2 0.01 0.00 -0.15 -0.04 7.44 7.26 3jwnG1 TRP 44 HZ3 0.00 0.13 -0.27 -0.04 7.13 6.95 3jwnG1 TRP 44 HH2 0.02 -0.05 -0.27 -0.04 7.19 6.84 3jwnG1 HIS 45 H 0.48 0.37 0.24 -0.55 8.41 8.95 3jwnG1 HIS 45 HA 0.11 0.13 0.90 -0.75 4.63 5.01 3jwnG1 HIS 45 HB2 0.08 0.09 0.16 -0.04 3.26 3.55 3jwnG1 HIS 45 HB3 0.06 -0.01 -0.01 -0.04 3.20 3.20 3jwnG1 HIS 45 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.90 3jwnG1 HIS 45 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.62 3jwnG1 ASP 46 H 0.05 0.14 0.10 -0.55 8.40 8.15 3jwnG1 ASP 46 HA 0.06 0.19 0.61 -0.75 4.63 4.74 3jwnG1 ASP 46 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 3jwnG1 ASP 46 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 3jwnG1 VAL 47 H 0.06 0.88 0.34 -0.55 8.24 8.97 3jwnG1 VAL 47 HA 0.07 0.10 0.66 -0.75 4.13 4.20 3jwnG1 VAL 47 HB 0.07 0.06 -0.17 -0.04 2.12 2.04 3jwnG1 VAL 47 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 3jwnG1 VAL 47 HG23 0.06 -0.00 -0.18 -0.04 0.95 0.79 3jwnG1 ALA 48 H 0.08 0.19 0.12 -0.55 8.40 8.25 3jwnG1 ALA 48 HA 0.13 0.30 1.05 -0.75 4.34 5.06 3jwnG1 ALA 48 HB3 0.14 0.00 -0.03 -0.04 1.41 1.48 3jwnG1 LEU 49 H 0.20 0.53 0.31 -0.55 8.37 8.86 3jwnG1 LEU 49 HA 0.17 0.14 0.90 -0.75 4.35 4.81 3jwnG1 LEU 49 HB2 0.40 -0.06 0.17 -0.04 1.64 2.11 3jwnG1 LEU 49 HB3 0.35 0.03 -0.03 -0.04 1.64 1.95 3jwnG1 LEU 49 HG 0.16 -0.02 -0.15 -0.04 1.64 1.59 3jwnG1 LEU 49 HD13 0.09 0.00 -0.09 -0.04 0.93 0.89 3jwnG1 LEU 49 HD23 0.15 0.03 -0.02 -0.04 0.89 1.01 3jwnG1 GLU 50 H 0.13 0.15 0.17 -0.55 8.60 8.50 3jwnG1 GLU 50 HA 0.11 0.25 1.00 -0.75 4.29 4.89 3jwnG1 GLU 50 HB2 0.06 -0.12 0.13 -0.04 2.09 2.13 3jwnG1 GLU 50 HB3 0.04 0.07 -0.05 -0.04 1.99 2.01 3jwnG1 GLU 50 HG2 0.10 -0.01 -0.36 -0.04 2.34 2.03 3jwnG1 GLU 50 HG3 0.05 0.03 -0.10 -0.04 2.34 2.29 3jwnG1 LEU 51 H 0.02 0.76 0.35 -0.55 8.37 8.96 3jwnG1 LEU 51 HA -0.03 0.14 1.07 -0.75 4.35 4.78 3jwnG1 LEU 51 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.65 3jwnG1 LEU 51 HB3 -0.05 0.04 -0.08 -0.04 1.64 1.51 3jwnG1 LEU 51 HG -0.27 0.02 -0.13 -0.04 1.64 1.23 3jwnG1 LEU 51 HD13 -0.21 -0.06 -0.39 -0.04 0.93 0.23 3jwnG1 LEU 51 HD23 -0.54 -0.01 -0.17 -0.04 0.89 0.13 3jwnG1 THR 52 H -0.01 0.79 0.35 -0.55 8.28 8.85 3jwnG1 THR 52 HA -0.02 0.16 1.02 -0.75 4.39 4.80 3jwnG1 THR 52 HB -0.01 0.01 0.11 -0.04 4.32 4.39 3jwnG1 THR 52 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 3jwnG1 ASN 53 H -0.02 0.24 0.25 -0.55 8.53 8.45 3jwnG1 ASN 53 HA -0.02 0.08 0.39 -0.75 4.76 4.46 3jwnG1 ASN 53 HB2 -0.02 0.05 0.05 -0.04 2.88 2.92 3jwnG1 ASN 53 HB3 -0.03 0.01 0.19 -0.04 2.79 2.93 3jwnG1 ASN 53 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 3jwnG1 ASN 53 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.64 3jwnG1 CYS 54 H -0.03 0.61 0.00 -0.55 8.50 8.54 3jwnG1 CYS 54 HA -0.06 0.11 0.48 -0.75 4.58 4.36 3jwnG1 CYS 54 HB2 -0.02 -0.06 -0.28 -0.04 2.97 2.56 3jwnG1 CYS 54 HB3 -0.02 0.13 -0.17 -0.04 2.97 2.87 3jwnG1 PRO 55 HA -0.03 -0.02 0.34 -0.51 4.44 4.22 3jwnG1 PRO 55 HB2 -0.05 -0.05 -0.04 -0.04 2.28 2.10 3jwnG1 PRO 55 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 3jwnG1 PRO 55 HG2 -0.10 0.04 -0.09 -0.04 2.03 1.83 3jwnG1 PRO 55 HG3 -0.07 0.02 0.08 -0.04 2.03 2.03 3jwnG1 PRO 55 HD2 -0.12 0.12 -0.02 -0.04 3.68 3.62 3jwnG1 PRO 55 HD3 -0.09 0.30 0.35 -0.04 3.65 4.16 3jwnG1 VAL 56 H -0.02 0.07 0.16 -0.55 8.24 7.90 3jwnG1 VAL 56 HA -0.01 0.09 0.46 -0.75 4.13 3.92 3jwnG1 VAL 56 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 3jwnG1 VAL 56 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 3jwnG1 VAL 56 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 3jwnG1 GLY 57 H -0.00 0.14 0.00 -0.55 8.43 8.02 3jwnG1 GLY 57 HA2 -0.00 -0.04 0.26 -0.51 4.01 3.72 3jwnG1 GLY 57 HA3 -0.00 0.24 0.59 -0.51 4.01 4.33 3jwnG1 THR 58 H -0.01 0.51 -0.30 -0.55 8.28 7.94 3jwnG1 THR 58 HA 0.03 0.10 0.71 -0.75 4.39 4.48 3jwnG1 THR 58 HB -0.00 0.15 0.07 -0.04 4.32 4.49 3jwnG1 THR 58 HG23 0.11 -0.04 -0.13 -0.04 1.22 1.11 3jwnG1 SER 59 H 0.03 0.34 0.19 -0.55 8.46 8.47 3jwnG1 SER 59 HA 0.01 0.19 0.83 -0.75 4.49 4.77 3jwnG1 SER 59 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 3jwnG1 SER 59 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 3jwnG1 ARG 60 H 0.05 0.44 0.12 -0.55 8.46 8.52 3jwnG1 ARG 60 HA 0.01 0.22 0.90 -0.75 4.34 4.71 3jwnG1 ARG 60 HB2 0.03 -0.11 -0.01 -0.04 1.90 1.77 3jwnG1 ARG 60 HB3 0.02 0.06 -0.02 -0.04 1.80 1.82 3jwnG1 ARG 60 HG2 0.01 0.07 -0.10 -0.04 1.67 1.60 3jwnG1 ARG 60 HG3 0.01 -0.13 -0.55 -0.04 1.67 0.97 3jwnG1 ARG 60 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 3jwnG1 ARG 60 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 3jwnG1 VAL 61 H 0.01 0.58 0.25 -0.55 8.24 8.53 3jwnG1 VAL 61 HA 0.03 0.22 0.90 -0.75 4.13 4.52 3jwnG1 VAL 61 HB 0.04 -0.06 -0.03 -0.04 2.12 2.03 3jwnG1 VAL 61 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 3jwnG1 VAL 61 HG23 0.12 0.00 -0.27 -0.04 0.95 0.75 3jwnG1 THR 62 H -0.03 0.75 0.26 -0.55 8.28 8.71 3jwnG1 THR 62 HA 0.13 0.22 1.09 -0.75 4.39 5.08 3jwnG1 THR 62 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 3jwnG1 THR 62 HG23 -0.04 -0.00 -0.27 -0.04 1.22 0.87 3jwnG1 ALA 63 H -0.00 0.73 0.35 -0.55 8.40 8.93 3jwnG1 ALA 63 HA -0.45 0.13 0.69 -0.75 4.34 3.95 3jwnG1 ALA 63 HB3 -1.11 -0.02 0.01 -0.04 1.41 0.24 3jwnG1 SER 64 H -0.63 0.46 0.27 -0.55 8.46 8.01 3jwnG1 SER 64 HA -0.28 0.20 0.99 -0.75 4.49 4.64 3jwnG1 SER 64 HB2 -0.19 -0.02 -0.10 -0.04 3.95 3.59 3jwnG1 SER 64 HB3 -0.23 -0.05 0.17 -0.04 3.93 3.77 3jwnG1 PHE 65 H -0.03 0.73 0.19 -0.55 8.34 8.68 3jwnG1 PHE 65 HA -0.09 0.16 0.64 -0.75 4.62 4.57 3jwnG1 PHE 65 HB2 0.01 0.10 -0.02 -0.04 3.15 3.20 3jwnG1 PHE 65 HB3 0.05 0.01 -0.15 -0.04 3.06 2.93 3jwnG1 PHE 65 HD2 -0.08 0.08 -0.23 -0.04 7.28 7.01 3jwnG1 PHE 65 HE2 -0.14 -0.03 -0.18 -0.04 7.38 7.00 3jwnG1 PHE 65 HZ -0.24 -0.03 -0.15 -0.04 7.32 6.85 3jwnG1 SER 66 H 0.12 0.80 0.42 -0.55 8.46 9.25 3jwnG1 SER 66 HA 0.11 0.04 0.96 -0.75 4.49 4.84 3jwnG1 SER 66 HB2 0.01 0.03 -0.13 -0.04 3.95 3.82 3jwnG1 SER 66 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 3jwnG1 GLY 67 H 0.12 0.24 0.22 -0.55 8.43 8.46 3jwnG1 GLY 67 HA2 0.11 0.04 0.48 -0.51 4.01 4.13 3jwnG1 GLY 67 HA3 0.30 0.12 0.55 -0.51 4.01 4.47 3jwnG1 ALA 68 H 0.11 0.16 0.21 -0.55 8.40 8.33 3jwnG1 ALA 68 HA 0.04 0.06 0.63 -0.75 4.34 4.32 3jwnG1 ALA 68 HB3 0.04 0.03 0.16 -0.04 1.41 1.60 3jwnG1 ALA 69 H -0.01 0.14 0.29 -0.55 8.40 8.27 3jwnG1 ALA 69 HA -0.05 0.03 0.94 -0.75 4.34 4.51 3jwnG1 ALA 69 HB3 -0.15 0.02 0.08 -0.04 1.41 1.33 3jwnG1 ASP 70 H -0.03 0.41 0.12 -0.55 8.40 8.35 3jwnG1 ASP 70 HA -0.01 0.24 0.77 -0.75 4.63 4.88 3jwnG1 ASP 70 HB2 0.01 -0.06 0.18 -0.04 2.71 2.79 3jwnG1 ASP 70 HB3 0.02 0.07 -0.06 -0.04 2.70 2.69 3jwnG1 SER 71 H 0.00 0.18 0.13 -0.55 8.46 8.23 3jwnG1 SER 71 HA -0.02 0.15 0.28 -0.75 4.49 4.14 3jwnG1 SER 71 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04 3jwnG1 SER 71 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 3jwnG1 THR 72 H 0.03 -0.01 -0.33 -0.55 8.28 7.42 3jwnG1 THR 72 HA 0.03 0.17 0.59 -0.75 4.39 4.43 3jwnG1 THR 72 HB 0.23 0.04 0.03 -0.04 4.32 4.58 3jwnG1 THR 72 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 3jwnG1 GLY 73 H -0.04 0.38 -0.27 -0.55 8.43 7.95 3jwnG1 GLY 73 HA2 -0.14 0.07 0.34 -0.51 4.01 3.77 3jwnG1 GLY 73 HA3 -0.24 0.17 0.75 -0.51 4.01 4.18 3jwnG1 TYR 74 H 0.01 0.02 -0.43 -0.55 8.29 7.34 3jwnG1 TYR 74 HA -0.17 0.08 0.38 -0.75 4.56 4.09 3jwnG1 TYR 74 HB2 -0.02 -0.09 -0.14 -0.04 3.06 2.77 3jwnG1 TYR 74 HB3 0.02 0.26 0.02 -0.04 2.98 3.24 3jwnG1 TYR 74 HD2 0.01 -0.07 -0.10 -0.04 7.15 6.94 3jwnG1 TYR 74 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 3jwnG1 TYR 75 H 0.29 0.54 0.26 -0.55 8.29 8.83 3jwnG1 TYR 75 HA 0.03 0.12 0.54 -0.75 4.56 4.51 3jwnG1 TYR 75 HB2 0.03 -0.03 0.13 -0.04 3.06 3.15 3jwnG1 TYR 75 HB3 0.02 0.09 0.01 -0.04 2.98 3.05 3jwnG1 TYR 75 HD2 0.04 0.07 -0.10 -0.04 7.15 7.11 3jwnG1 TYR 75 HE2 -0.01 0.03 -0.20 -0.04 6.85 6.62 3jwnG1 LYS 76 H 0.09 0.54 0.37 -0.55 8.42 8.87 3jwnG1 LYS 76 HA 0.05 -0.05 0.37 -0.75 4.32 3.94 3jwnG1 LYS 76 HB2 0.03 0.02 -0.36 -0.04 1.87 1.52 3jwnG1 LYS 76 HB3 0.05 0.00 -0.09 -0.04 1.79 1.71 3jwnG1 LYS 76 HG2 0.02 0.19 -0.13 -0.04 1.46 1.50 3jwnG1 LYS 76 HG3 0.02 -0.11 -0.01 -0.04 1.46 1.31 3jwnG1 LYS 76 HD2 0.02 0.02 -0.08 -0.04 1.69 1.61 3jwnG1 LYS 76 HD3 0.02 0.01 -0.12 -0.04 1.68 1.55 3jwnG1 LYS 76 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 3jwnG1 LYS 76 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3jwnG1 ASN 77 H 0.02 0.16 0.22 -0.55 8.53 8.39 3jwnG1 ASN 77 HA 0.02 0.08 0.83 -0.75 4.76 4.93 3jwnG1 ASN 77 HB2 -0.00 0.06 0.07 -0.04 2.88 2.97 3jwnG1 ASN 77 HB3 -0.00 0.10 0.22 -0.04 2.79 3.07 3jwnG1 ASN 77 HD21 -0.02 0.12 0.01 -0.04 7.03 7.10 3jwnG1 ASN 77 HD22 -0.02 0.17 -0.14 -0.04 7.74 7.71 3jwnG1 GLN 78 H 0.01 0.70 0.39 -0.55 8.47 9.02 3jwnG1 GLN 78 HA 0.01 0.11 0.65 -0.75 4.36 4.38 3jwnG1 GLN 78 HB2 0.00 -0.04 -0.01 -0.04 2.15 2.06 3jwnG1 GLN 78 HB3 0.01 -0.03 0.08 -0.04 2.02 2.03 3jwnG1 GLN 78 HG2 0.02 0.09 0.07 -0.04 2.40 2.54 3jwnG1 GLN 78 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 3jwnG1 GLN 78 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 3jwnG1 GLN 78 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 3jwnG1 GLY 79 H -0.00 -0.11 -0.05 -0.55 8.43 7.72 3jwnG1 GLY 79 HA2 -0.01 0.06 0.43 -0.51 4.01 3.99 3jwnG1 GLY 79 HA3 -0.01 -0.06 0.05 -0.51 4.01 3.49 3jwnG1 THR 80 H -0.01 -0.12 0.19 -0.55 8.28 7.80 3jwnG1 THR 80 HA -0.00 0.18 0.34 -0.75 4.39 4.15 3jwnG1 THR 80 HB -0.00 0.08 0.09 -0.04 4.32 4.45 3jwnG1 THR 80 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 3jwnG1 ALA 81 H -0.01 0.19 -0.12 -0.55 8.40 7.92 3jwnG1 ALA 81 HA -0.01 0.23 0.15 -0.75 4.34 3.96 3jwnG1 ALA 81 HB3 -0.02 -0.00 -0.28 -0.04 1.41 1.06 3jwnG1 GLN 82 H -0.01 0.13 0.11 -0.55 8.47 8.16 3jwnG1 GLN 82 HA -0.01 0.23 0.93 -0.75 4.36 4.75 3jwnG1 GLN 82 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 3jwnG1 GLN 82 HB3 -0.00 -0.06 0.11 -0.04 2.02 2.02 3jwnG1 GLN 82 HG2 -0.00 0.08 -0.07 -0.04 2.40 2.37 3jwnG1 GLN 82 HG3 -0.00 0.13 -0.03 -0.04 2.39 2.44 3jwnG1 GLN 82 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 3jwnG1 GLN 82 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.65 3jwnG1 ASN 83 H -0.01 0.15 0.16 -0.55 8.53 8.28 3jwnG1 ASN 83 HA -0.01 -0.05 0.29 -0.75 4.76 4.24 3jwnG1 ASN 83 HB2 -0.02 0.18 -0.17 -0.04 2.88 2.83 3jwnG1 ASN 83 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 3jwnG1 ASN 83 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 3jwnG1 ASN 83 HD22 -0.01 -0.09 0.04 -0.04 7.74 7.64 3jwnG1 ILE 84 H -0.02 0.19 -0.24 -0.55 8.25 7.62 3jwnG1 ILE 84 HA -0.06 0.22 0.87 -0.75 4.18 4.46 3jwnG1 ILE 84 HB -0.04 0.11 -0.40 -0.04 1.89 1.52 3jwnG1 ILE 84 HG12 -0.07 0.00 -0.17 -0.04 1.49 1.21 3jwnG1 ILE 84 HG13 -0.08 0.04 -0.17 -0.04 1.21 0.96 3jwnG1 ILE 84 HG23 -0.03 -0.01 -0.31 -0.04 0.93 0.54 3jwnG1 ILE 84 HD13 -0.07 -0.02 -0.21 -0.04 0.88 0.54 3jwnG1 GLN 85 H -0.08 0.90 0.38 -0.55 8.47 9.12 3jwnG1 GLN 85 HA 0.01 0.23 0.85 -0.75 4.36 4.70 3jwnG1 GLN 85 HB2 -0.09 -0.03 -0.13 -0.04 2.15 1.86 3jwnG1 GLN 85 HB3 0.07 0.07 -0.11 -0.04 2.02 2.02 3jwnG1 GLN 85 HG2 0.06 -0.10 -0.19 -0.04 2.40 2.13 3jwnG1 GLN 85 HG3 0.01 0.10 -0.42 -0.04 2.39 2.05 3jwnG1 GLN 85 HE21 -0.03 0.02 -0.33 -0.04 6.97 6.59 3jwnG1 GLN 85 HE22 -0.01 0.02 -0.50 -0.04 7.69 7.16 3jwnG1 LEU 86 H 0.09 0.61 0.19 -0.55 8.37 8.71 3jwnG1 LEU 86 HA -0.04 0.22 1.03 -0.75 4.35 4.80 3jwnG1 LEU 86 HB2 0.10 -0.02 0.02 -0.04 1.64 1.70 3jwnG1 LEU 86 HB3 0.01 0.05 -0.07 -0.04 1.64 1.58 3jwnG1 LEU 86 HG -0.02 -0.01 -0.18 -0.04 1.64 1.38 3jwnG1 LEU 86 HD13 -0.06 0.01 -0.27 -0.04 0.93 0.58 3jwnG1 LEU 86 HD23 0.02 -0.03 -0.28 -0.04 0.89 0.56 3jwnG1 GLU 87 H -0.02 0.77 0.31 -0.55 8.60 9.12 3jwnG1 GLU 87 HA 0.35 0.07 0.87 -0.75 4.29 4.83 3jwnG1 GLU 87 HB2 -0.21 -0.02 -0.17 -0.04 2.09 1.65 3jwnG1 GLU 87 HB3 -0.05 0.02 -0.03 -0.04 1.99 1.89 3jwnG1 GLU 87 HG2 0.44 0.00 -0.44 -0.04 2.34 2.31 3jwnG1 GLU 87 HG3 0.46 -0.02 -0.09 -0.04 2.34 2.65 3jwnG1 LEU 88 H 0.28 0.17 0.09 -0.55 8.37 8.37 3jwnG1 LEU 88 HA 0.15 0.29 1.04 -0.75 4.35 5.08 3jwnG1 LEU 88 HB2 -0.08 -0.03 -0.08 -0.04 1.64 1.41 3jwnG1 LEU 88 HB3 0.02 0.06 0.05 -0.04 1.64 1.74 3jwnG1 LEU 88 HG -0.33 -0.04 -0.20 -0.04 1.64 1.02 3jwnG1 LEU 88 HD13 -0.07 0.01 0.03 -0.04 0.93 0.85 3jwnG1 LEU 88 HD23 -0.44 0.01 -0.10 -0.04 0.89 0.32 3jwnG1 GLN 89 H 0.02 0.71 0.36 -0.55 8.47 9.02 3jwnG1 GLN 89 HA -0.05 0.23 0.90 -0.75 4.36 4.69 3jwnG1 GLN 89 HB2 -0.51 0.05 -0.03 -0.04 2.15 1.62 3jwnG1 GLN 89 HB3 -0.27 -0.10 -0.02 -0.04 2.02 1.59 3jwnG1 GLN 89 HG2 0.04 0.02 -0.39 -0.04 2.40 2.03 3jwnG1 GLN 89 HG3 0.26 -0.03 -0.40 -0.04 2.39 2.17 3jwnG1 GLN 89 HE21 0.15 0.06 -0.17 -0.04 6.97 6.96 3jwnG1 GLN 89 HE22 0.17 -0.01 -0.23 -0.04 7.69 7.58 3jwnG1 ASP 90 H -0.09 0.17 0.17 -0.55 8.40 8.10 3jwnG1 ASP 90 HA -0.05 0.26 0.79 -0.75 4.63 4.88 3jwnG1 ASP 90 HB2 -0.00 0.02 0.23 -0.04 2.71 2.92 3jwnG1 ASP 90 HB3 0.01 0.09 0.10 -0.04 2.70 2.85 3jwnG1 ASP 91 H -0.06 0.17 0.15 -0.55 8.40 8.12 3jwnG1 ASP 91 HA -0.17 0.18 0.63 -0.75 4.63 4.52 3jwnG1 ASP 91 HB2 -0.06 0.05 0.09 -0.04 2.71 2.76 3jwnG1 ASP 91 HB3 -0.06 -0.00 0.20 -0.04 2.70 2.80 3jwnG1 SER 92 H -0.08 -0.04 -0.02 -0.55 8.46 7.77 3jwnG1 SER 92 HA -0.05 0.26 0.78 -0.75 4.49 4.74 3jwnG1 SER 92 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.91 3jwnG1 SER 92 HB3 -0.02 0.07 0.15 -0.04 3.93 4.10 3jwnG1 GLY 93 H -0.11 0.07 -0.12 -0.55 8.43 7.72 3jwnG1 GLY 93 HA2 -0.06 0.03 0.20 -0.51 4.01 3.67 3jwnG1 GLY 93 HA3 -0.02 0.15 0.39 -0.51 4.01 4.01 3jwnG1 ASN 94 H -0.05 -0.09 -0.08 -0.55 8.53 7.76 3jwnG1 ASN 94 HA 0.01 0.25 0.95 -0.75 4.76 5.20 3jwnG1 ASN 94 HB2 -0.00 -0.14 0.05 -0.04 2.88 2.75 3jwnG1 ASN 94 HB3 0.01 0.12 -0.05 -0.04 2.79 2.83 3jwnG1 ASN 94 HD21 -0.01 0.16 -0.15 -0.04 7.03 7.00 3jwnG1 ASN 94 HD22 -0.02 -0.36 -0.35 -0.04 7.74 6.97 3jwnG1 THR 95 H 0.02 0.20 0.09 -0.55 8.28 8.04 3jwnG1 THR 95 HA 0.06 0.16 0.58 -0.75 4.39 4.43 3jwnG1 THR 95 HB 0.00 0.01 0.12 -0.04 4.32 4.41 3jwnG1 THR 95 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.11 3jwnG1 LEU 96 H -0.01 0.80 0.24 -0.55 8.37 8.86 3jwnG1 LEU 96 HA -0.01 0.16 0.71 -0.75 4.35 4.45 3jwnG1 LEU 96 HB2 -0.40 -0.04 -0.00 -0.04 1.64 1.16 3jwnG1 LEU 96 HB3 -0.51 0.01 -0.05 -0.04 1.64 1.06 3jwnG1 LEU 96 HG -0.11 0.04 -0.21 -0.04 1.64 1.32 3jwnG1 LEU 96 HD13 -0.38 -0.01 -0.25 -0.04 0.93 0.25 3jwnG1 LEU 96 HD23 0.07 0.01 -0.30 -0.04 0.89 0.62 3jwnG1 ASN 97 H -0.04 0.18 -0.32 -0.55 8.53 7.81 3jwnG1 ASN 97 HA -0.21 0.01 0.49 -0.75 4.76 4.30 3jwnG1 ASN 97 HB2 -0.15 0.02 -0.01 -0.04 2.88 2.70 3jwnG1 ASN 97 HB3 -0.27 0.14 0.04 -0.04 2.79 2.66 3jwnG1 ASN 97 HD21 -0.67 -0.05 -0.15 -0.04 7.03 6.12 3jwnG1 ASN 97 HD22 -0.29 0.06 -0.08 -0.04 7.74 7.39 3jwnG1 THR 98 H -0.55 0.10 0.07 -0.55 8.28 7.35 3jwnG1 THR 98 HA 0.16 0.05 0.15 -0.75 4.39 4.00 3jwnG1 THR 98 HB -0.11 0.01 0.09 -0.04 4.32 4.28 3jwnG1 THR 98 HG23 -0.12 -0.00 0.07 -0.04 1.22 1.12 3jwnG1 GLY 99 H 0.09 0.84 0.37 -0.55 8.43 9.18 3jwnG1 GLY 99 HA2 0.02 -0.05 0.42 -0.51 4.01 3.88 3jwnG1 GLY 99 HA3 0.00 0.09 0.75 -0.51 4.01 4.33 3jwnG1 ALA 100 H 0.07 0.56 -0.22 -0.55 8.40 8.26 3jwnG1 ALA 100 HA 0.04 0.02 0.42 -0.75 4.34 4.07 3jwnG1 ALA 100 HB3 0.07 -0.01 0.04 -0.04 1.41 1.47 3jwnG1 THR 101 H 0.06 0.19 0.23 -0.55 8.28 8.21 3jwnG1 THR 101 HA -0.01 0.21 1.00 -0.75 4.39 4.84 3jwnG1 THR 101 HB -0.03 0.03 -0.02 -0.04 4.32 4.26 3jwnG1 THR 101 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 3jwnG1 LYS 102 H -0.04 0.53 0.27 -0.55 8.42 8.64 3jwnG1 LYS 102 HA 0.11 0.16 0.89 -0.75 4.32 4.72 3jwnG1 LYS 102 HB2 0.23 0.02 -0.14 -0.04 1.87 1.94 3jwnG1 LYS 102 HB3 0.22 -0.05 0.01 -0.04 1.79 1.92 3jwnG1 LYS 102 HG2 0.24 0.09 -0.17 -0.04 1.46 1.58 3jwnG1 LYS 102 HG3 0.13 0.01 0.07 -0.04 1.46 1.63 3jwnG1 LYS 102 HD2 0.16 -0.03 -0.06 -0.04 1.69 1.72 3jwnG1 LYS 102 HD3 0.37 -0.02 -0.10 -0.04 1.68 1.89 3jwnG1 LYS 102 HE2 0.09 -0.04 0.03 -0.04 2.99 3.02 3jwnG1 LYS 102 HE3 0.12 0.07 -0.02 -0.04 2.99 3.12 3jwnG1 THR 103 H 0.11 0.21 0.18 -0.55 8.28 8.23 3jwnG1 THR 103 HA 0.19 0.29 1.15 -0.75 4.39 5.26 3jwnG1 THR 103 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 3jwnG1 THR 103 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 3jwnG1 VAL 104 H 0.04 0.63 0.35 -0.55 8.24 8.71 3jwnG1 VAL 104 HA -0.05 0.16 0.92 -0.75 4.13 4.41 3jwnG1 VAL 104 HB -0.25 0.08 0.09 -0.04 2.12 2.00 3jwnG1 VAL 104 HG13 -0.23 0.01 -0.11 -0.04 0.97 0.61 3jwnG1 VAL 104 HG23 -0.76 -0.01 -0.14 -0.04 0.95 -0.00 3jwnG1 GLN 105 H -0.06 0.13 0.18 -0.55 8.47 8.17 3jwnG1 GLN 105 HA -0.02 0.20 0.82 -0.75 4.36 4.60 3jwnG1 GLN 105 HB2 -0.03 -0.06 0.15 -0.04 2.15 2.17 3jwnG1 GLN 105 HB3 -0.02 0.11 -0.01 -0.04 2.02 2.06 3jwnG1 GLN 105 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 3jwnG1 GLN 105 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 3jwnG1 GLN 105 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 3jwnG1 GLN 105 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.56 3jwnG1 VAL 106 H -0.02 0.70 0.11 -0.55 8.24 8.49 3jwnG1 VAL 106 HA -0.04 0.02 0.45 -0.75 4.13 3.81 3jwnG1 VAL 106 HB -0.01 0.02 -0.01 -0.04 2.12 2.08 3jwnG1 VAL 106 HG13 -0.01 0.01 -0.37 -0.04 0.97 0.56 3jwnG1 VAL 106 HG23 0.01 0.01 -0.54 -0.04 0.95 0.39 3jwnG1 ASP 107 H -0.02 0.54 0.28 -0.55 8.40 8.64 3jwnG1 ASP 107 HA -0.01 0.05 0.62 -0.75 4.63 4.52 3jwnG1 ASP 107 HB2 -0.01 0.08 0.19 -0.04 2.71 2.92 3jwnG1 ASP 107 HB3 -0.02 0.04 0.25 -0.04 2.70 2.93 3jwnG1 ASP 108 H -0.01 0.18 0.23 -0.55 8.40 8.25 3jwnG1 ASP 108 HA -0.01 0.14 0.28 -0.75 4.63 4.28 3jwnG1 ASP 108 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 3jwnG1 ASP 108 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.73 3jwnG1 SER 109 H -0.01 0.05 -0.02 -0.55 8.46 7.93 3jwnG1 SER 109 HA -0.01 0.11 0.39 -0.75 4.49 4.22 3jwnG1 SER 109 HB2 -0.01 0.06 0.01 -0.04 3.95 3.97 3jwnG1 SER 109 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 3jwnG1 SER 110 H -0.02 0.02 -0.33 -0.55 8.46 7.59 3jwnG1 SER 110 HA -0.02 0.19 0.69 -0.75 4.49 4.60 3jwnG1 SER 110 HB2 -0.03 0.01 0.03 -0.04 3.95 3.92 3jwnG1 SER 110 HB3 -0.03 -0.03 -0.02 -0.04 3.93 3.82 3jwnG1 GLN 111 H -0.02 0.26 -0.18 -0.55 8.47 7.99 3jwnG1 GLN 111 HA -0.02 0.08 0.30 -0.75 4.36 3.97 3jwnG1 GLN 111 HB2 -0.02 0.08 0.16 -0.04 2.15 2.34 3jwnG1 GLN 111 HB3 -0.02 0.03 0.17 -0.04 2.02 2.16 3jwnG1 GLN 111 HG2 -0.01 0.12 -0.27 -0.04 2.40 2.20 3jwnG1 GLN 111 HG3 -0.01 -0.04 -0.13 -0.04 2.39 2.16 3jwnG1 GLN 111 HE21 -0.02 -0.10 -0.02 -0.04 6.97 6.80 3jwnG1 GLN 111 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 3jwnG1 SER 112 H -0.02 0.37 0.07 -0.55 8.46 8.34 3jwnG1 SER 112 HA -0.02 0.08 0.68 -0.75 4.49 4.48 3jwnG1 SER 112 HB2 -0.02 0.14 0.09 -0.04 3.95 4.12 3jwnG1 SER 112 HB3 -0.02 -0.02 -0.08 -0.04 3.93 3.77 3jwnG1 ALA 113 H -0.03 0.65 0.33 -0.55 8.40 8.81 3jwnG1 ALA 113 HA -0.04 0.13 0.94 -0.75 4.34 4.61 3jwnG1 ALA 113 HB3 -0.13 -0.00 -0.13 -0.04 1.41 1.11 3jwnG1 HIS 114 H -0.02 0.26 0.19 -0.55 8.41 8.29 3jwnG1 HIS 114 HA -0.06 0.26 0.94 -0.75 4.63 5.01 3jwnG1 HIS 114 HB2 0.01 0.06 0.03 -0.04 3.26 3.32 3jwnG1 HIS 114 HB3 -0.04 -0.05 -0.18 -0.04 3.20 2.88 3jwnG1 HIS 114 HD2 -0.07 -0.02 0.07 -0.04 6.97 6.90 3jwnG1 HIS 114 HE1 0.00 -0.00 -0.10 -0.04 7.75 7.60 3jwnG1 PHE 115 H 0.17 0.57 0.27 -0.55 8.34 8.80 3jwnG1 PHE 115 HA -0.17 0.21 0.87 -0.75 4.62 4.78 3jwnG1 PHE 115 HB2 0.08 -0.10 0.18 -0.04 3.15 3.28 3jwnG1 PHE 115 HB3 0.07 0.04 -0.06 -0.04 3.06 3.07 3jwnG1 PHE 115 HD2 0.08 0.01 -0.12 -0.04 7.28 7.21 3jwnG1 PHE 115 HE2 0.02 0.03 -0.25 -0.04 7.38 7.14 3jwnG1 PHE 115 HZ 0.06 0.01 -0.33 -0.04 7.32 7.02 3jwnG1 PRO 116 HA 0.01 0.11 0.77 -0.51 4.44 4.82 3jwnG1 PRO 116 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 3jwnG1 PRO 116 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 3jwnG1 PRO 116 HG2 -0.07 -0.07 0.15 -0.04 2.03 2.00 3jwnG1 PRO 116 HG3 -0.14 0.06 0.07 -0.04 2.03 1.97 3jwnG1 PRO 116 HD2 -0.08 0.04 0.20 -0.04 3.68 3.80 3jwnG1 PRO 116 HD3 -0.51 0.31 0.13 -0.04 3.65 3.54 3jwnG1 LEU 117 H 0.05 0.56 0.34 -0.55 8.37 8.77 3jwnG1 LEU 117 HA -0.04 0.21 0.99 -0.75 4.35 4.75 3jwnG1 LEU 117 HB2 0.04 0.06 0.06 -0.04 1.64 1.75 3jwnG1 LEU 117 HB3 -0.04 0.05 0.11 -0.04 1.64 1.72 3jwnG1 LEU 117 HG 0.13 -0.07 -0.35 -0.04 1.64 1.32 3jwnG1 LEU 117 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.84 3jwnG1 LEU 117 HD23 0.04 0.02 -0.20 -0.04 0.89 0.71 3jwnG1 GLN 118 H -0.09 0.61 0.32 -0.55 8.47 8.76 3jwnG1 GLN 118 HA 0.08 0.22 0.72 -0.75 4.36 4.63 3jwnG1 GLN 118 HB2 0.04 -0.09 -0.13 -0.04 2.15 1.93 3jwnG1 GLN 118 HB3 -0.15 0.03 -0.18 -0.04 2.02 1.68 3jwnG1 GLN 118 HG2 -0.44 0.29 -0.03 -0.04 2.40 2.17 3jwnG1 GLN 118 HG3 -1.13 -0.11 -0.12 -0.04 2.39 0.99 3jwnG1 GLN 118 HE21 -1.07 -0.01 -0.11 -0.04 6.97 5.74 3jwnG1 GLN 118 HE22 -1.50 -0.08 -0.13 -0.04 7.69 5.93 3jwnG1 VAL 119 H 0.31 0.54 0.28 -0.55 8.24 8.82 3jwnG1 VAL 119 HA 0.35 0.32 1.12 -0.75 4.13 5.16 3jwnG1 VAL 119 HB 0.11 0.01 0.06 -0.04 2.12 2.26 3jwnG1 VAL 119 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 3jwnG1 VAL 119 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 3jwnG1 ARG 120 H 0.06 0.56 0.31 -0.55 8.46 8.84 3jwnG1 ARG 120 HA -0.16 0.17 0.55 -0.75 4.34 4.15 3jwnG1 ARG 120 HB2 -0.55 0.10 -0.14 -0.04 1.90 1.27 3jwnG1 ARG 120 HB3 -0.97 -0.06 -0.32 -0.04 1.80 0.41 3jwnG1 ARG 120 HG2 -1.04 -0.07 -0.14 -0.04 1.67 0.39 3jwnG1 ARG 120 HG3 -0.54 -0.01 -0.50 -0.04 1.67 0.58 3jwnG1 ARG 120 HD2 -0.82 0.15 -0.12 -0.04 3.22 2.39 3jwnG1 ARG 120 HD3 -2.57 -0.05 -0.17 -0.04 3.22 0.39 3jwnG1 ALA 121 H -0.21 0.14 0.12 -0.55 8.40 7.90 3jwnG1 ALA 121 HA -0.14 0.24 0.96 -0.75 4.34 4.64 3jwnG1 ALA 121 HB3 -0.13 -0.01 0.01 -0.04 1.41 1.24 3jwnG1 LEU 122 H -0.17 0.84 0.37 -0.55 8.37 8.87 3jwnG1 LEU 122 HA -0.18 0.18 0.64 -0.75 4.35 4.23 3jwnG1 LEU 122 HB2 -0.23 0.14 -0.07 -0.04 1.64 1.44 3jwnG1 LEU 122 HB3 -0.31 0.00 -0.32 -0.04 1.64 0.97 3jwnG1 LEU 122 HG -0.33 -0.09 -0.44 -0.04 1.64 0.74 3jwnG1 LEU 122 HD13 -0.60 0.01 -0.21 -0.04 0.93 0.09 3jwnG1 LEU 122 HD23 -0.47 0.02 -0.27 -0.04 0.89 0.13 3jwnG1 THR 123 H -0.13 0.86 0.20 -0.55 8.28 8.66 3jwnG1 THR 123 HA -0.08 0.10 0.95 -0.75 4.39 4.61 3jwnG1 THR 123 HB -0.07 0.03 0.03 -0.04 4.32 4.28 3jwnG1 THR 123 HG23 -0.07 0.05 0.10 -0.04 1.22 1.26 3jwnG1 VAL 124 H -0.05 0.16 0.02 -0.55 8.24 7.82 3jwnG1 VAL 124 HA -0.04 0.10 0.38 -0.75 4.13 3.82 3jwnG1 VAL 124 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 3jwnG1 VAL 124 HG13 0.04 0.03 -0.11 -0.04 0.97 0.89 3jwnG1 VAL 124 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 3jwnG1 ASN 125 H -0.02 0.06 -0.01 -0.55 8.53 8.01 3jwnG1 ASN 125 HA -0.01 0.16 0.69 -0.75 4.76 4.85 3jwnG1 ASN 125 HB2 -0.01 0.09 0.03 -0.04 2.88 2.94 3jwnG1 ASN 125 HB3 -0.01 0.04 0.09 -0.04 2.79 2.86 3jwnG1 ASN 125 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 3jwnG1 ASN 125 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.74 3jwnG1 GLY 126 H -0.03 -0.13 -0.38 -0.55 8.43 7.35 3jwnG1 GLY 126 HA2 -0.04 0.10 0.03 -0.51 4.01 3.59 3jwnG1 GLY 126 HA3 -0.03 0.14 0.36 -0.51 4.01 3.97 3jwnG1 GLY 127 H -0.03 0.56 0.31 -0.55 8.43 8.72 3jwnG1 GLY 127 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 3jwnG1 GLY 127 HA3 -0.01 0.00 0.43 -0.51 4.01 3.92 3jwnG1 ALA 128 H -0.03 0.38 0.10 -0.55 8.40 8.30 3jwnG1 ALA 128 HA -0.02 0.24 0.49 -0.75 4.34 4.30 3jwnG1 ALA 128 HB3 -0.03 -0.03 -0.00 -0.04 1.41 1.31 3jwnG1 THR 129 H -0.01 0.31 0.23 -0.55 8.28 8.26 3jwnG1 THR 129 HA 0.01 0.11 0.65 -0.75 4.39 4.41 3jwnG1 THR 129 HB 0.00 -0.09 0.15 -0.04 4.32 4.35 3jwnG1 THR 129 HG23 -0.00 0.03 0.01 -0.04 1.22 1.22 3jwnG1 GLN 130 H 0.01 0.08 0.14 -0.55 8.47 8.16 3jwnG1 GLN 130 HA 0.01 0.05 0.41 -0.75 4.36 4.08 3jwnG1 GLN 130 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 3jwnG1 GLN 130 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 3jwnG1 GLN 130 HG2 0.01 0.01 -0.05 -0.04 2.40 2.32 3jwnG1 GLN 130 HG3 0.02 -0.00 0.07 -0.04 2.39 2.43 3jwnG1 GLN 130 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3jwnG1 GLN 130 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 3jwnG1 GLY 131 H -0.00 0.21 0.19 -0.55 8.43 8.28 3jwnG1 GLY 131 HA2 -0.00 0.02 0.21 -0.51 4.01 3.73 3jwnG1 GLY 131 HA3 -0.01 0.19 0.57 -0.51 4.01 4.25 3jwnG1 THR 132 H -0.01 0.03 0.21 -0.55 8.28 7.96 3jwnG1 THR 132 HA -0.02 0.21 0.69 -0.75 4.39 4.52 3jwnG1 THR 132 HB -0.02 0.10 0.03 -0.04 4.32 4.40 3jwnG1 THR 132 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 3jwnG1 ILE 133 H -0.03 0.25 0.15 -0.55 8.25 8.07 3jwnG1 ILE 133 HA -0.03 0.16 0.84 -0.75 4.18 4.40 3jwnG1 ILE 133 HB -0.06 -0.00 0.13 -0.04 1.89 1.92 3jwnG1 ILE 133 HG12 -0.05 0.09 -0.24 -0.04 1.49 1.26 3jwnG1 ILE 133 HG13 -0.05 -0.00 -0.18 -0.04 1.21 0.93 3jwnG1 ILE 133 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.65 3jwnG1 ILE 133 HD13 -0.09 0.00 -0.12 -0.04 0.88 0.63 3jwnG1 GLN 134 H -0.02 0.10 0.12 -0.55 8.47 8.12 3jwnG1 GLN 134 HA -0.02 0.21 0.82 -0.75 4.36 4.61 3jwnG1 GLN 134 HB2 -0.01 -0.08 -0.16 -0.04 2.15 1.86 3jwnG1 GLN 134 HB3 -0.01 0.02 -0.12 -0.04 2.02 1.87 3jwnG1 GLN 134 HG2 -0.01 0.03 -0.07 -0.04 2.40 2.31 3jwnG1 GLN 134 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 3jwnG1 GLN 134 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 3jwnG1 GLN 134 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 3jwnG1 ALA 135 H -0.02 0.34 0.14 -0.55 8.40 8.31 3jwnG1 ALA 135 HA -0.00 0.08 0.56 -0.75 4.34 4.22 3jwnG1 ALA 135 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.35 3jwnG1 VAL 136 H -0.01 0.22 0.14 -0.55 8.24 8.04 3jwnG1 VAL 136 HA -0.05 0.19 0.96 -0.75 4.13 4.48 3jwnG1 VAL 136 HB -0.01 0.01 -0.07 -0.04 2.12 2.01 3jwnG1 VAL 136 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.00 3jwnG1 VAL 136 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.77 3jwnG1 ILE 137 H -0.10 0.19 0.09 -0.55 8.25 7.88 3jwnG1 ILE 137 HA -0.11 0.20 1.02 -0.75 4.18 4.54 3jwnG1 ILE 137 HB -0.16 -0.04 0.11 -0.04 1.89 1.77 3jwnG1 ILE 137 HG12 -1.04 0.03 -0.10 -0.04 1.49 0.34 3jwnG1 ILE 137 HG13 -0.42 -0.09 -0.17 -0.04 1.21 0.49 3jwnG1 ILE 137 HG23 -0.06 0.04 -0.16 -0.04 0.93 0.71 3jwnG1 ILE 137 HD13 -0.70 0.01 -0.12 -0.04 0.88 0.03 3jwnG1 SER 138 H 0.00 0.30 0.23 -0.55 8.46 8.45 3jwnG1 SER 138 HA -0.03 0.11 0.71 -0.75 4.49 4.53 3jwnG1 SER 138 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.91 3jwnG1 SER 138 HB3 -0.03 0.02 -0.01 -0.04 3.93 3.86 3jwnG1 ILE 139 H -0.10 0.24 0.19 -0.55 8.25 8.04 3jwnG1 ILE 139 HA -0.27 0.35 0.98 -0.75 4.18 4.49 3jwnG1 ILE 139 HB -0.06 0.02 -0.29 -0.04 1.89 1.51 3jwnG1 ILE 139 HG12 -0.97 0.07 -0.17 -0.04 1.49 0.39 3jwnG1 ILE 139 HG13 -0.79 -0.05 -0.17 -0.04 1.21 0.16 3jwnG1 ILE 139 HG23 -0.13 0.00 0.01 -0.04 0.93 0.78 3jwnG1 ILE 139 HD13 -1.18 -0.00 -0.47 -0.04 0.88 -0.82 3jwnG1 THR 140 H -0.38 0.51 0.31 -0.55 8.28 8.18 3jwnG1 THR 140 HA -0.37 0.18 0.93 -0.75 4.39 4.38 3jwnG1 THR 140 HB -0.11 0.04 0.07 -0.04 4.32 4.28 3jwnG1 THR 140 HG23 -0.10 -0.00 -0.12 -0.04 1.22 0.96 3jwnG1 TYR 141 H -0.07 0.17 0.17 -0.55 8.29 8.01 3jwnG1 TYR 141 HA -0.27 0.37 1.07 -0.75 4.56 4.98 3jwnG1 TYR 141 HB2 -0.39 -0.03 -0.03 -0.04 3.06 2.56 3jwnG1 TYR 141 HB3 -0.39 0.04 -0.09 -0.04 2.98 2.50 3jwnG1 TYR 141 HD2 -0.06 0.01 -0.15 -0.04 7.15 6.91 3jwnG1 TYR 141 HE2 -0.14 0.02 -0.12 -0.04 6.85 6.57 3jwnG1 THR 142 H -0.17 0.56 0.32 -0.55 8.28 8.44 3jwnG1 THR 142 HA -0.16 0.18 0.77 -0.75 4.39 4.43 3jwnG1 THR 142 HB -0.02 0.02 0.04 -0.04 4.32 4.32 3jwnG1 THR 142 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.07 3jwnG1 TYR 143 H 0.13 0.24 0.10 -0.55 8.29 8.21 3jwnG1 TYR 143 HA 0.04 0.19 0.96 -0.75 4.56 5.00 3jwnG1 TYR 143 HB2 0.02 0.03 -0.23 -0.04 3.06 2.83 3jwnG1 TYR 143 HB3 0.01 0.09 -0.12 -0.04 2.98 2.92 3jwnG1 TYR 143 HD2 0.02 0.05 -0.11 -0.04 7.15 7.07 3jwnG1 TYR 143 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.77 3jwnG1 SER 144 H 0.11 0.56 0.14 -0.55 8.46 8.72 3jwnG1 SER 144 HA 0.07 0.22 0.58 -0.75 4.49 4.59 3jwnG1 SER 144 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 3jwnG1 SER 144 HB3 0.04 0.05 -0.31 -0.04 3.93 3.67