============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 10 0.840 -81.738 -36.232 51.302 -99.200 -91.000 PHE 25 1.000 -108.061 -24.036 30.687 -99.200 -91.000 PHE 37 1.000 -129.680 -29.293 25.145 -99.200 -91.000 PHE 49 1.000 -111.909 -28.849 30.752 -99.200 -91.000 PHE 67 1.000 -112.388 -28.497 37.275 -99.200 -91.000 HIS 74 0.900 -134.128 -25.245 38.125 -99.200 -91.000 TRP 114 1.040 -105.475 -39.298 45.777 -99.200 -91.000 TRP6 114 1.020 -104.385 -37.262 46.277 -99.200 -91.000 PHE 127 1.000 -109.322 -32.139 34.170 -99.200 -91.000 TYR 128 0.840 -113.476 -36.103 27.475 -99.200 -91.000 HIS 142 0.900 -122.399 -15.603 24.619 -99.200 -91.000 PHE 149 1.000 -107.347 -24.868 36.999 -99.200 -91.000 TYR 153 0.840 -99.624 -30.386 42.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jwnL1 ALA 1 HA -0.00 -0.01 0.13 -0.75 4.34 3.71 3jwnL1 ALA 1 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.36 3jwnL1 ASP 2 H -0.00 0.17 0.11 -0.55 8.40 8.13 3jwnL1 ASP 2 HA -0.00 0.09 0.55 -0.75 4.63 4.52 3jwnL1 ASP 2 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 3jwnL1 ASP 2 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 3jwnL1 SER 3 H -0.00 0.18 0.07 -0.55 8.46 8.16 3jwnL1 SER 3 HA -0.00 0.18 0.58 -0.75 4.49 4.50 3jwnL1 SER 3 HB2 -0.00 -0.06 -0.08 -0.04 3.95 3.76 3jwnL1 SER 3 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.78 3jwnL1 THR 4 H -0.00 0.24 0.10 -0.55 8.28 8.07 3jwnL1 THR 4 HA -0.01 0.15 0.85 -0.75 4.39 4.63 3jwnL1 THR 4 HB -0.00 -0.01 -0.05 -0.04 4.32 4.22 3jwnL1 THR 4 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.90 3jwnL1 ILE 5 H -0.01 0.22 0.09 -0.55 8.25 8.00 3jwnL1 ILE 5 HA -0.01 0.17 0.90 -0.75 4.18 4.48 3jwnL1 ILE 5 HB -0.01 -0.01 0.15 -0.04 1.89 1.99 3jwnL1 ILE 5 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.46 3jwnL1 ILE 5 HG13 -0.01 -0.05 -0.15 -0.04 1.21 0.96 3jwnL1 ILE 5 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 3jwnL1 ILE 5 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.81 3jwnL1 THR 6 H -0.01 0.23 0.04 -0.55 8.28 7.98 3jwnL1 THR 6 HA -0.02 0.15 0.85 -0.75 4.39 4.61 3jwnL1 THR 6 HB -0.01 -0.00 0.08 -0.04 4.32 4.34 3jwnL1 THR 6 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 3jwnL1 ILE 7 H -0.02 0.21 0.15 -0.55 8.25 8.04 3jwnL1 ILE 7 HA -0.03 0.15 0.81 -0.75 4.18 4.35 3jwnL1 ILE 7 HB -0.03 -0.01 0.08 -0.04 1.89 1.90 3jwnL1 ILE 7 HG12 -0.02 0.03 -0.16 -0.04 1.49 1.31 3jwnL1 ILE 7 HG13 -0.02 -0.02 -0.25 -0.04 1.21 0.89 3jwnL1 ILE 7 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.76 3jwnL1 ILE 7 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 3jwnL1 ARG 8 H -0.05 0.24 0.20 -0.55 8.46 8.30 3jwnL1 ARG 8 HA -0.11 0.17 0.68 -0.75 4.34 4.33 3jwnL1 ARG 8 HB2 -0.15 -0.03 0.07 -0.04 1.90 1.75 3jwnL1 ARG 8 HB3 -0.09 0.07 0.01 -0.04 1.80 1.75 3jwnL1 ARG 8 HG2 -0.05 0.01 -0.09 -0.04 1.67 1.50 3jwnL1 ARG 8 HG3 -0.04 -0.03 -0.19 -0.04 1.67 1.37 3jwnL1 ARG 8 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 3jwnL1 ARG 8 HD3 -0.06 0.02 -0.22 -0.04 3.22 2.91 3jwnL1 GLY 9 H -0.31 0.27 0.20 -0.55 8.43 8.04 3jwnL1 GLY 9 HA2 -0.17 0.03 0.33 -0.51 4.01 3.68 3jwnL1 GLY 9 HA3 -0.10 0.14 0.55 -0.51 4.01 4.09 3jwnL1 TYR 10 H 0.07 0.24 0.15 -0.55 8.29 8.20 3jwnL1 TYR 10 HA -0.00 0.17 0.95 -0.75 4.56 4.92 3jwnL1 TYR 10 HB2 -0.01 -0.02 -0.01 -0.04 3.06 2.98 3jwnL1 TYR 10 HB3 -0.01 0.11 -0.07 -0.04 2.98 2.97 3jwnL1 TYR 10 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 3jwnL1 TYR 10 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 3jwnL1 VAL 11 H 0.09 0.17 0.13 -0.55 8.24 8.07 3jwnL1 VAL 11 HA 0.05 0.14 0.81 -0.75 4.13 4.37 3jwnL1 VAL 11 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 3jwnL1 VAL 11 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 3jwnL1 VAL 11 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 3jwnL1 ARG 12 H 0.03 0.26 0.08 -0.55 8.46 8.28 3jwnL1 ARG 12 HA 0.01 0.12 0.76 -0.75 4.34 4.48 3jwnL1 ARG 12 HB2 0.03 0.03 -0.24 -0.04 1.90 1.68 3jwnL1 ARG 12 HB3 0.00 0.04 -0.05 -0.04 1.80 1.75 3jwnL1 ARG 12 HG2 -0.03 0.04 -0.15 -0.04 1.67 1.49 3jwnL1 ARG 12 HG3 -0.04 -0.02 -0.04 -0.04 1.67 1.53 3jwnL1 ARG 12 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.10 3jwnL1 ARG 12 HD3 -0.05 0.04 -0.07 -0.04 3.22 3.09 3jwnL1 ASP 13 H -0.02 0.15 0.12 -0.55 8.40 8.11 3jwnL1 ASP 13 HA -0.03 0.09 0.52 -0.75 4.63 4.45 3jwnL1 ASP 13 HB2 -0.02 0.07 0.12 -0.04 2.71 2.84 3jwnL1 ASP 13 HB3 -0.04 -0.18 0.24 -0.04 2.70 2.69 3jwnL1 ASN 14 H -0.04 0.19 0.18 -0.55 8.53 8.31 3jwnL1 ASN 14 HA -0.04 0.13 0.29 -0.75 4.76 4.39 3jwnL1 ASN 14 HB2 -0.00 0.17 0.11 -0.04 2.88 3.11 3jwnL1 ASN 14 HB3 -0.01 0.00 -0.12 -0.04 2.79 2.62 3jwnL1 ASN 14 HD21 0.06 -0.07 -0.08 -0.04 7.03 6.90 3jwnL1 ASN 14 HD22 0.03 0.45 -0.05 -0.04 7.74 8.13 3jwnL1 GLY 15 H -0.16 0.01 -0.06 -0.55 8.43 7.67 3jwnL1 GLY 15 HA2 -0.81 0.23 0.87 -0.51 4.01 3.79 3jwnL1 GLY 15 HA3 -0.67 0.05 0.31 -0.51 4.01 3.18 3jwnL1 CYS 16 H -1.44 0.25 0.16 -0.55 8.50 6.93 3jwnL1 CYS 16 HA -0.12 0.16 0.94 -0.75 4.58 4.80 3jwnL1 CYS 16 HB2 0.22 -0.04 -0.09 -0.04 2.97 3.01 3jwnL1 CYS 16 HB3 0.08 0.12 -0.06 -0.04 2.97 3.07 3jwnL1 SER 17 H 0.01 0.62 0.14 -0.55 8.46 8.68 3jwnL1 SER 17 HA 0.05 0.10 0.83 -0.75 4.49 4.72 3jwnL1 SER 17 HB2 0.00 -0.06 -0.02 -0.04 3.95 3.84 3jwnL1 SER 17 HB3 0.03 0.21 -0.19 -0.04 3.93 3.94 3jwnL1 VAL 18 H 0.10 0.13 0.13 -0.55 8.24 8.05 3jwnL1 VAL 18 HA 0.15 0.11 0.77 -0.75 4.13 4.40 3jwnL1 VAL 18 HB 0.11 -0.03 0.12 -0.04 2.12 2.28 3jwnL1 VAL 18 HG13 0.22 0.09 -0.17 -0.04 0.97 1.07 3jwnL1 VAL 18 HG23 0.20 0.00 -0.00 -0.04 0.95 1.10 3jwnL1 ALA 19 H 0.09 0.58 0.29 -0.55 8.40 8.81 3jwnL1 ALA 19 HA 0.05 0.19 0.39 -0.75 4.34 4.22 3jwnL1 ALA 19 HB3 0.04 -0.04 -0.01 -0.04 1.41 1.36 3jwnL1 ALA 20 H 0.04 0.16 0.16 -0.55 8.40 8.21 3jwnL1 ALA 20 HA 0.05 0.14 0.44 -0.75 4.34 4.22 3jwnL1 ALA 20 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3jwnL1 GLU 21 H 0.04 0.06 -0.11 -0.55 8.60 8.03 3jwnL1 GLU 21 HA 0.05 0.09 0.39 -0.75 4.29 4.06 3jwnL1 GLU 21 HB2 0.00 -0.07 -0.01 -0.04 2.09 1.97 3jwnL1 GLU 21 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.91 3jwnL1 GLU 21 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 3jwnL1 GLU 21 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 3jwnL1 SER 22 H 0.08 0.22 -0.51 -0.55 8.46 7.71 3jwnL1 SER 22 HA 0.12 0.15 0.48 -0.75 4.49 4.49 3jwnL1 SER 22 HB2 0.15 0.14 0.08 -0.04 3.95 4.28 3jwnL1 SER 22 HB3 0.14 0.05 0.20 -0.04 3.93 4.27 3jwnL1 THR 23 H 0.16 0.33 -0.37 -0.55 8.28 7.85 3jwnL1 THR 23 HA 0.16 0.04 0.39 -0.75 4.39 4.23 3jwnL1 THR 23 HB 0.09 0.09 0.14 -0.04 4.32 4.59 3jwnL1 THR 23 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 3jwnL1 ASN 24 H 0.16 0.17 -0.19 -0.55 8.53 8.13 3jwnL1 ASN 24 HA 0.04 0.16 0.58 -0.75 4.76 4.79 3jwnL1 ASN 24 HB2 0.04 -0.05 0.10 -0.04 2.88 2.93 3jwnL1 ASN 24 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 3jwnL1 ASN 24 HD21 -0.03 -0.07 0.08 -0.04 7.03 6.96 3jwnL1 ASN 24 HD22 -0.03 0.00 0.19 -0.04 7.74 7.86 3jwnL1 PHE 25 H -0.07 0.20 -0.02 -0.55 8.34 7.90 3jwnL1 PHE 25 HA 0.02 0.18 0.87 -0.75 4.62 4.93 3jwnL1 PHE 25 HB2 0.03 -0.03 0.15 -0.04 3.15 3.26 3jwnL1 PHE 25 HB3 0.05 0.17 0.06 -0.04 3.06 3.31 3jwnL1 PHE 25 HD2 0.05 0.06 -0.18 -0.04 7.28 7.16 3jwnL1 PHE 25 HE2 -0.10 -0.02 -0.06 -0.04 7.38 7.16 3jwnL1 PHE 25 HZ -0.06 -0.05 -0.13 -0.04 7.32 7.04 3jwnL1 THR 26 H 0.21 0.18 0.20 -0.55 8.28 8.32 3jwnL1 THR 26 HA -0.11 0.19 0.92 -0.75 4.39 4.64 3jwnL1 THR 26 HB 0.05 -0.03 0.05 -0.04 4.32 4.34 3jwnL1 THR 26 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 3jwnL1 VAL 27 H -0.09 0.24 0.14 -0.55 8.24 7.98 3jwnL1 VAL 27 HA 0.08 0.17 0.80 -0.75 4.13 4.43 3jwnL1 VAL 27 HB -0.16 -0.02 0.05 -0.04 2.12 1.95 3jwnL1 VAL 27 HG13 0.07 0.02 -0.27 -0.04 0.97 0.75 3jwnL1 VAL 27 HG23 -0.25 0.01 -0.16 -0.04 0.95 0.50 3jwnL1 ASP 28 H 0.06 0.24 0.04 -0.55 8.40 8.19 3jwnL1 ASP 28 HA 0.03 0.10 0.84 -0.75 4.63 4.85 3jwnL1 ASP 28 HB2 0.04 0.01 0.00 -0.04 2.71 2.72 3jwnL1 ASP 28 HB3 0.04 0.05 0.15 -0.04 2.70 2.90 3jwnL1 LEU 29 H 0.03 0.18 0.12 -0.55 8.37 8.16 3jwnL1 LEU 29 HA 0.05 0.17 0.58 -0.75 4.35 4.39 3jwnL1 LEU 29 HB2 0.04 -0.02 0.02 -0.04 1.64 1.65 3jwnL1 LEU 29 HB3 0.05 0.04 -0.00 -0.04 1.64 1.69 3jwnL1 LEU 29 HG 0.02 0.00 -0.12 -0.04 1.64 1.51 3jwnL1 LEU 29 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.76 3jwnL1 LEU 29 HD23 0.07 0.01 -0.19 -0.04 0.89 0.74 3jwnL1 MET 30 H 0.03 -0.08 -0.10 -0.55 8.47 7.77 3jwnL1 MET 30 HA 0.02 -0.04 0.25 -0.75 4.52 3.99 3jwnL1 MET 30 HB2 0.03 0.29 -0.15 -0.04 2.15 2.28 3jwnL1 MET 30 HB3 0.02 -0.17 0.14 -0.04 2.03 1.98 3jwnL1 MET 30 HG2 0.02 -0.05 -0.06 -0.04 2.63 2.49 3jwnL1 MET 30 HG3 0.03 -0.04 -0.46 -0.04 2.56 2.05 3jwnL1 MET 30 HE3 0.04 0.04 -0.08 -0.04 2.10 2.06 3jwnL1 GLU 31 H 0.01 0.06 0.14 -0.55 8.60 8.26 3jwnL1 GLU 31 HA 0.01 0.05 0.44 -0.75 4.29 4.04 3jwnL1 GLU 31 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 3jwnL1 GLU 31 HB3 0.00 0.01 0.07 -0.04 1.99 2.04 3jwnL1 GLU 31 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3jwnL1 GLU 31 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 3jwnL1 ASN 32 H 0.03 0.15 0.08 -0.55 8.53 8.25 3jwnL1 ASN 32 HA 0.00 0.11 0.77 -0.75 4.76 4.89 3jwnL1 ASN 32 HB2 0.11 -0.04 0.03 -0.04 2.88 2.94 3jwnL1 ASN 32 HB3 0.09 0.02 -0.06 -0.04 2.79 2.79 3jwnL1 ASN 32 HD21 0.05 0.22 -0.27 -0.04 7.03 6.99 3jwnL1 ASN 32 HD22 0.06 -0.03 -0.26 -0.04 7.74 7.47 3jwnL1 ALA 33 H -0.03 0.16 0.08 -0.55 8.40 8.06 3jwnL1 ALA 33 HA 0.01 0.01 0.36 -0.75 4.34 3.97 3jwnL1 ALA 33 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 3jwnL1 ALA 34 H 0.05 0.12 0.20 -0.55 8.40 8.23 3jwnL1 ALA 34 HA 0.31 0.17 0.44 -0.75 4.34 4.50 3jwnL1 ALA 34 HB3 0.08 0.02 0.06 -0.04 1.41 1.54 3jwnL1 LYS 35 H 0.02 0.01 -0.17 -0.55 8.42 7.73 3jwnL1 LYS 35 HA 0.04 0.13 0.34 -0.75 4.32 4.08 3jwnL1 LYS 35 HB2 -0.00 0.05 0.04 -0.04 1.87 1.91 3jwnL1 LYS 35 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 3jwnL1 LYS 35 HG2 -0.03 -0.14 -0.06 -0.04 1.46 1.20 3jwnL1 LYS 35 HG3 -0.03 0.08 -0.24 -0.04 1.46 1.22 3jwnL1 LYS 35 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.64 3jwnL1 LYS 35 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 3jwnL1 LYS 35 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3jwnL1 LYS 35 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 3jwnL1 GLN 36 H -0.14 0.22 -0.51 -0.55 8.47 7.49 3jwnL1 GLN 36 HA -0.11 0.08 0.34 -0.75 4.36 3.91 3jwnL1 GLN 36 HB2 -0.21 0.02 0.07 -0.04 2.15 1.98 3jwnL1 GLN 36 HB3 -0.19 -0.10 0.02 -0.04 2.02 1.71 3jwnL1 GLN 36 HG2 -0.81 0.21 -0.10 -0.04 2.40 1.66 3jwnL1 GLN 36 HG3 -0.79 0.01 -0.36 -0.04 2.39 1.21 3jwnL1 GLN 36 HE21 -0.14 -0.06 0.03 -0.04 6.97 6.77 3jwnL1 GLN 36 HE22 -0.25 0.35 -0.11 -0.04 7.69 7.64 3jwnL1 PHE 37 H -0.03 0.28 -0.46 -0.55 8.34 7.57 3jwnL1 PHE 37 HA -0.01 0.13 0.49 -0.75 4.62 4.49 3jwnL1 PHE 37 HB2 -0.01 0.02 0.19 -0.04 3.15 3.31 3jwnL1 PHE 37 HB3 -0.01 0.00 0.08 -0.04 3.06 3.09 3jwnL1 PHE 37 HD2 -0.01 0.11 -0.03 -0.04 7.28 7.31 3jwnL1 PHE 37 HE2 -0.00 0.02 -0.21 -0.04 7.38 7.15 3jwnL1 PHE 37 HZ -0.00 -0.04 -0.13 -0.04 7.32 7.10 3jwnL1 ASN 38 H 0.02 0.48 -0.03 -0.55 8.53 8.45 3jwnL1 ASN 38 HA 0.04 0.01 0.66 -0.75 4.76 4.72 3jwnL1 ASN 38 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 3jwnL1 ASN 38 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 3jwnL1 ASN 38 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.94 3jwnL1 ASN 38 HD22 -0.02 -0.02 0.07 -0.04 7.74 7.74 3jwnL1 ASN 39 H 0.04 0.08 0.08 -0.55 8.53 8.18 3jwnL1 ASN 39 HA 0.03 -0.05 0.32 -0.75 4.76 4.31 3jwnL1 ASN 39 HB2 0.03 0.20 0.07 -0.04 2.88 3.13 3jwnL1 ASN 39 HB3 0.02 -0.05 0.07 -0.04 2.79 2.80 3jwnL1 ASN 39 HD21 0.01 -0.06 -0.16 -0.04 7.03 6.79 3jwnL1 ASN 39 HD22 0.02 0.21 -0.19 -0.04 7.74 7.74 3jwnL1 ILE 40 H 0.02 0.06 0.04 -0.55 8.25 7.83 3jwnL1 ILE 40 HA 0.02 0.04 0.21 -0.75 4.18 3.70 3jwnL1 ILE 40 HB 0.02 -0.04 0.04 -0.04 1.89 1.87 3jwnL1 ILE 40 HG12 0.00 -0.02 -0.43 -0.04 1.49 1.00 3jwnL1 ILE 40 HG13 0.01 -0.12 -0.05 -0.04 1.21 1.02 3jwnL1 ILE 40 HG23 0.02 0.03 -0.09 -0.04 0.93 0.84 3jwnL1 ILE 40 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 3jwnL1 GLY 41 H 0.03 0.61 0.24 -0.55 8.43 8.76 3jwnL1 GLY 41 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 3jwnL1 GLY 41 HA3 0.03 0.08 0.54 -0.51 4.01 4.15 3jwnL1 ALA 42 H 0.08 0.27 -0.28 -0.55 8.40 7.93 3jwnL1 ALA 42 HA 0.05 0.06 0.59 -0.75 4.34 4.28 3jwnL1 ALA 42 HB3 0.11 0.09 0.04 -0.04 1.41 1.60 3jwnL1 THR 43 H 0.03 0.18 0.21 -0.55 8.28 8.15 3jwnL1 THR 43 HA 0.15 0.29 1.11 -0.75 4.39 5.18 3jwnL1 THR 43 HB 0.04 0.06 0.00 -0.04 4.32 4.39 3jwnL1 THR 43 HG23 0.04 0.03 -0.17 -0.04 1.22 1.08 3jwnL1 THR 44 H 0.11 0.33 0.25 -0.55 8.28 8.42 3jwnL1 THR 44 HA -0.09 0.07 0.52 -0.75 4.39 4.13 3jwnL1 THR 44 HB -0.00 0.08 0.16 -0.04 4.32 4.51 3jwnL1 THR 44 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.22 3jwnL1 PRO 45 HA -0.02 0.05 0.53 -0.51 4.44 4.48 3jwnL1 PRO 45 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 3jwnL1 PRO 45 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 3jwnL1 PRO 45 HG2 -0.02 0.01 0.10 -0.04 2.03 2.07 3jwnL1 PRO 45 HG3 -0.03 0.04 0.10 -0.04 2.03 2.09 3jwnL1 PRO 45 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 3jwnL1 PRO 45 HD3 -0.07 0.13 0.20 -0.04 3.65 3.87 3jwnL1 VAL 46 H -0.03 0.06 0.15 -0.55 8.24 7.87 3jwnL1 VAL 46 HA 0.05 0.18 0.45 -0.75 4.13 4.06 3jwnL1 VAL 46 HB -0.06 -0.01 -0.07 -0.04 2.12 1.95 3jwnL1 VAL 46 HG13 -0.17 0.00 -0.04 -0.04 0.97 0.72 3jwnL1 VAL 46 HG23 -0.21 -0.01 0.02 -0.04 0.95 0.70 3jwnL1 VAL 47 H 0.16 0.75 0.38 -0.55 8.24 8.98 3jwnL1 VAL 47 HA 0.14 0.18 0.93 -0.75 4.13 4.62 3jwnL1 VAL 47 HB 0.15 -0.09 0.13 -0.04 2.12 2.27 3jwnL1 VAL 47 HG13 0.11 0.04 -0.11 -0.04 0.97 0.97 3jwnL1 VAL 47 HG23 0.08 0.02 -0.01 -0.04 0.95 0.99 3jwnL1 PRO 48 HA -0.20 0.19 0.63 -0.51 4.44 4.55 3jwnL1 PRO 48 HB2 -0.12 -0.01 -0.00 -0.04 2.28 2.11 3jwnL1 PRO 48 HB3 -0.08 0.04 0.10 -0.04 2.02 2.03 3jwnL1 PRO 48 HG2 0.05 -0.02 0.08 -0.04 2.03 2.11 3jwnL1 PRO 48 HG3 0.09 0.02 0.07 -0.04 2.03 2.17 3jwnL1 PRO 48 HD2 0.11 0.07 0.24 -0.04 3.68 4.06 3jwnL1 PRO 48 HD3 0.18 0.25 0.17 -0.04 3.65 4.20 3jwnL1 PHE 49 H -0.37 0.40 0.11 -0.55 8.34 7.93 3jwnL1 PHE 49 HA -0.02 0.11 0.34 -0.75 4.62 4.30 3jwnL1 PHE 49 HB2 0.12 -0.02 0.09 -0.04 3.15 3.30 3jwnL1 PHE 49 HB3 0.08 0.08 -0.10 -0.04 3.06 3.08 3jwnL1 PHE 49 HD2 0.11 0.08 -0.34 -0.04 7.28 7.09 3jwnL1 PHE 49 HE2 -0.15 0.06 -0.33 -0.04 7.38 6.92 3jwnL1 PHE 49 HZ -0.49 0.00 -0.14 -0.04 7.32 6.65 3jwnL1 ARG 50 H 0.11 0.23 0.14 -0.55 8.46 8.39 3jwnL1 ARG 50 HA 0.02 0.34 1.03 -0.75 4.34 4.98 3jwnL1 ARG 50 HB2 -0.08 -0.04 -0.04 -0.04 1.90 1.70 3jwnL1 ARG 50 HB3 -0.06 -0.02 -0.12 -0.04 1.80 1.56 3jwnL1 ARG 50 HG2 -0.09 0.02 -0.17 -0.04 1.67 1.38 3jwnL1 ARG 50 HG3 -0.11 0.06 -0.47 -0.04 1.67 1.10 3jwnL1 ARG 50 HD2 -0.07 0.03 -0.14 -0.04 3.22 2.99 3jwnL1 ARG 50 HD3 -0.05 -0.02 -0.15 -0.04 3.22 2.97 3jwnL1 ILE 51 H 0.11 0.63 0.27 -0.55 8.25 8.71 3jwnL1 ILE 51 HA -0.12 0.13 0.72 -0.75 4.18 4.16 3jwnL1 ILE 51 HB 0.20 -0.05 0.09 -0.04 1.89 2.08 3jwnL1 ILE 51 HG12 -0.04 0.11 -0.02 -0.04 1.49 1.49 3jwnL1 ILE 51 HG13 0.14 -0.05 -0.42 -0.04 1.21 0.84 3jwnL1 ILE 51 HG23 0.10 0.01 -0.15 -0.04 0.93 0.85 3jwnL1 ILE 51 HD13 -0.75 -0.00 -0.13 -0.04 0.88 -0.05 3jwnL1 LEU 52 H -0.02 0.13 0.09 -0.55 8.37 8.03 3jwnL1 LEU 52 HA 0.02 0.25 0.96 -0.75 4.35 4.82 3jwnL1 LEU 52 HB2 -0.00 -0.11 0.09 -0.04 1.64 1.57 3jwnL1 LEU 52 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 3jwnL1 LEU 52 HG -0.02 0.07 -0.07 -0.04 1.64 1.58 3jwnL1 LEU 52 HD13 -0.07 -0.03 -0.22 -0.04 0.93 0.57 3jwnL1 LEU 52 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3jwnL1 LEU 53 H 0.05 0.77 0.37 -0.55 8.37 9.02 3jwnL1 LEU 53 HA 0.10 0.19 1.00 -0.75 4.35 4.89 3jwnL1 LEU 53 HB2 0.09 0.04 0.12 -0.04 1.64 1.85 3jwnL1 LEU 53 HB3 0.11 -0.01 -0.07 -0.04 1.64 1.63 3jwnL1 LEU 53 HG 0.25 -0.02 -0.21 -0.04 1.64 1.60 3jwnL1 LEU 53 HD13 0.17 -0.01 -0.37 -0.04 0.93 0.68 3jwnL1 LEU 53 HD23 0.16 -0.00 -0.19 -0.04 0.89 0.81 3jwnL1 SER 54 H 0.06 0.70 0.15 -0.55 8.46 8.82 3jwnL1 SER 54 HA 0.02 -0.04 0.45 -0.75 4.49 4.17 3jwnL1 SER 54 HB2 0.02 0.12 -0.04 -0.04 3.95 4.01 3jwnL1 SER 54 HB3 0.03 -0.12 -0.16 -0.04 3.93 3.64 3jwnL1 PRO 55 HA 0.01 0.11 0.34 -0.51 4.44 4.39 3jwnL1 PRO 55 HB2 -0.01 0.02 -0.07 -0.04 2.28 2.19 3jwnL1 PRO 55 HB3 -0.00 0.09 0.11 -0.04 2.02 2.17 3jwnL1 PRO 55 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 3jwnL1 PRO 55 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 3jwnL1 PRO 55 HD2 0.01 0.04 0.29 -0.04 3.68 3.97 3jwnL1 PRO 55 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 3jwnL1 CYS 56 H -0.00 0.35 0.05 -0.55 8.50 8.35 3jwnL1 CYS 56 HA -0.04 0.08 0.94 -0.75 4.58 4.81 3jwnL1 CYS 56 HB2 0.01 0.22 -0.22 -0.04 2.97 2.93 3jwnL1 CYS 56 HB3 -0.00 0.04 -0.15 -0.04 2.97 2.82 3jwnL1 GLY 57 H -0.07 0.57 0.18 -0.55 8.43 8.55 3jwnL1 GLY 57 HA2 -0.04 0.02 0.41 -0.51 4.01 3.89 3jwnL1 GLY 57 HA3 -0.06 0.03 0.25 -0.51 4.01 3.72 3jwnL1 ASN 58 H -0.03 0.10 0.24 -0.55 8.53 8.30 3jwnL1 ASN 58 HA -0.02 0.08 0.41 -0.75 4.76 4.47 3jwnL1 ASN 58 HB2 -0.04 -0.04 0.11 -0.04 2.88 2.88 3jwnL1 ASN 58 HB3 -0.03 0.05 0.13 -0.04 2.79 2.89 3jwnL1 ASN 58 HD21 -0.02 0.05 0.08 -0.04 7.03 7.10 3jwnL1 ASN 58 HD22 -0.03 -0.10 0.18 -0.04 7.74 7.75 3jwnL1 ALA 59 H -0.03 0.36 -0.26 -0.55 8.40 7.92 3jwnL1 ALA 59 HA -0.03 0.24 0.86 -0.75 4.34 4.65 3jwnL1 ALA 59 HB3 -0.03 -0.01 -0.14 -0.04 1.41 1.19 3jwnL1 VAL 60 H -0.02 0.22 -0.23 -0.55 8.24 7.66 3jwnL1 VAL 60 HA 0.00 0.20 0.57 -0.75 4.13 4.15 3jwnL1 VAL 60 HB 0.06 -0.05 -0.15 -0.04 2.12 1.94 3jwnL1 VAL 60 HG13 -0.06 -0.03 -0.42 -0.04 0.97 0.42 3jwnL1 VAL 60 HG23 0.02 0.02 -0.40 -0.04 0.95 0.54 3jwnL1 SER 61 H 0.03 0.05 0.20 -0.55 8.46 8.20 3jwnL1 SER 61 HA -0.01 0.26 0.83 -0.75 4.49 4.82 3jwnL1 SER 61 HB2 -0.09 -0.04 0.02 -0.04 3.95 3.81 3jwnL1 SER 61 HB3 -0.06 0.11 -0.12 -0.04 3.93 3.82 3jwnL1 ALA 62 H 0.03 0.16 0.31 -0.55 8.40 8.35 3jwnL1 ALA 62 HA 0.12 0.35 0.61 -0.75 4.34 4.67 3jwnL1 ALA 62 HB3 0.02 -0.03 -0.09 -0.04 1.41 1.27 3jwnL1 VAL 63 H 0.27 0.35 0.32 -0.55 8.24 8.63 3jwnL1 VAL 63 HA 0.22 0.24 1.00 -0.75 4.13 4.84 3jwnL1 VAL 63 HB -0.12 0.04 -0.08 -0.04 2.12 1.92 3jwnL1 VAL 63 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 3jwnL1 VAL 63 HG23 0.09 0.03 -0.10 -0.04 0.95 0.92 3jwnL1 LYS 64 H -0.09 0.67 0.33 -0.55 8.42 8.79 3jwnL1 LYS 64 HA -0.19 0.29 0.80 -0.75 4.32 4.46 3jwnL1 LYS 64 HB2 -0.52 -0.00 0.10 -0.04 1.87 1.40 3jwnL1 LYS 64 HB3 -0.36 -0.01 -0.10 -0.04 1.79 1.27 3jwnL1 LYS 64 HG2 -0.68 0.15 -0.30 -0.04 1.46 0.60 3jwnL1 LYS 64 HG3 -1.67 -0.09 -0.35 -0.04 1.46 -0.70 3jwnL1 LYS 64 HD2 -1.57 -0.08 -0.18 -0.04 1.69 -0.18 3jwnL1 LYS 64 HD3 -0.61 -0.02 -0.12 -0.04 1.68 0.89 3jwnL1 LYS 64 HE2 -0.67 0.12 -0.55 -0.04 2.99 1.85 3jwnL1 LYS 64 HE3 -1.92 -0.14 -0.24 -0.04 2.99 0.64 3jwnL1 VAL 65 H -0.06 0.28 0.08 -0.55 8.24 7.99 3jwnL1 VAL 65 HA -0.13 0.34 1.06 -0.75 4.13 4.65 3jwnL1 VAL 65 HB -0.28 0.04 -0.09 -0.04 2.12 1.75 3jwnL1 VAL 65 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 3jwnL1 VAL 65 HG23 0.32 0.00 0.04 -0.04 0.95 1.27 3jwnL1 GLY 66 H -0.17 0.42 0.23 -0.55 8.43 8.36 3jwnL1 GLY 66 HA2 -0.04 0.20 0.83 -0.51 4.01 4.48 3jwnL1 GLY 66 HA3 -0.09 0.02 0.23 -0.51 4.01 3.66 3jwnL1 PHE 67 H 0.16 0.23 0.14 -0.55 8.34 8.32 3jwnL1 PHE 67 HA 0.05 0.34 1.12 -0.75 4.62 5.37 3jwnL1 PHE 67 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 3jwnL1 PHE 67 HB3 0.00 0.03 -0.08 -0.04 3.06 2.97 3jwnL1 PHE 67 HD2 0.00 0.05 -0.19 -0.04 7.28 7.10 3jwnL1 PHE 67 HE2 -0.22 0.01 -0.18 -0.04 7.38 6.95 3jwnL1 PHE 67 HZ -0.96 -0.02 -0.18 -0.04 7.32 6.11 3jwnL1 THR 68 H 0.09 0.79 0.30 -0.55 8.28 8.91 3jwnL1 THR 68 HA 0.05 0.11 0.95 -0.75 4.39 4.74 3jwnL1 THR 68 HB 0.00 -0.08 0.11 -0.04 4.32 4.31 3jwnL1 THR 68 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 3jwnL1 GLY 69 H 0.03 0.33 0.24 -0.55 8.43 8.47 3jwnL1 GLY 69 HA2 0.00 0.02 0.43 -0.51 4.01 3.96 3jwnL1 GLY 69 HA3 0.01 0.14 0.45 -0.51 4.01 4.11 3jwnL1 VAL 70 H -0.01 0.16 0.19 -0.55 8.24 8.03 3jwnL1 VAL 70 HA -0.00 0.04 0.62 -0.75 4.13 4.03 3jwnL1 VAL 70 HB -0.01 -0.00 0.21 -0.04 2.12 2.28 3jwnL1 VAL 70 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 3jwnL1 VAL 70 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.98 3jwnL1 ALA 71 H 0.00 0.10 0.26 -0.55 8.40 8.21 3jwnL1 ALA 71 HA 0.00 0.14 0.57 -0.75 4.34 4.29 3jwnL1 ALA 71 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3jwnL1 ASP 72 H 0.01 0.87 0.25 -0.55 8.40 8.98 3jwnL1 ASP 72 HA 0.02 0.01 0.52 -0.75 4.63 4.43 3jwnL1 ASP 72 HB2 0.00 0.05 -0.17 -0.04 2.71 2.55 3jwnL1 ASP 72 HB3 0.02 0.19 0.09 -0.04 2.70 2.96 3jwnL1 SER 73 H 0.07 0.14 0.16 -0.55 8.46 8.28 3jwnL1 SER 73 HA 0.01 0.13 0.24 -0.75 4.49 4.11 3jwnL1 SER 73 HB2 -0.02 0.03 0.07 -0.04 3.95 3.98 3jwnL1 SER 73 HB3 0.03 0.03 0.12 -0.04 3.93 4.08 3jwnL1 HIS 74 H 0.24 -0.01 -0.27 -0.55 8.41 7.83 3jwnL1 HIS 74 HA -0.01 0.17 0.63 -0.75 4.63 4.67 3jwnL1 HIS 74 HB2 -0.02 -0.06 -0.03 -0.04 3.26 3.11 3jwnL1 HIS 74 HB3 -0.01 0.08 0.01 -0.04 3.20 3.24 3jwnL1 HIS 74 HD2 -0.01 0.08 -0.01 -0.04 6.97 6.98 3jwnL1 HIS 74 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.66 3jwnL1 ASN 75 H 0.07 0.15 -0.41 -0.55 8.53 7.79 3jwnL1 ASN 75 HA 0.03 0.10 0.57 -0.75 4.76 4.70 3jwnL1 ASN 75 HB2 0.04 0.15 -0.17 -0.04 2.88 2.86 3jwnL1 ASN 75 HB3 0.03 -0.05 -0.01 -0.04 2.79 2.71 3jwnL1 ASN 75 HD21 0.02 0.02 -0.09 -0.04 7.03 6.94 3jwnL1 ASN 75 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 3jwnL1 ALA 76 H 0.01 0.17 0.05 -0.55 8.40 8.09 3jwnL1 ALA 76 HA 0.01 0.18 0.29 -0.75 4.34 4.06 3jwnL1 ALA 76 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3jwnL1 ASN 77 H 0.01 0.01 -0.28 -0.55 8.53 7.73 3jwnL1 ASN 77 HA 0.02 0.08 0.72 -0.75 4.76 4.82 3jwnL1 ASN 77 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.82 3jwnL1 ASN 77 HB3 0.02 0.04 0.01 -0.04 2.79 2.82 3jwnL1 ASN 77 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 3jwnL1 ASN 77 HD22 0.02 -0.16 0.15 -0.04 7.74 7.71 3jwnL1 LEU 78 H 0.01 0.32 -0.26 -0.55 8.37 7.89 3jwnL1 LEU 78 HA -0.00 0.26 0.79 -0.75 4.35 4.64 3jwnL1 LEU 78 HB2 0.01 0.04 0.04 -0.04 1.64 1.69 3jwnL1 LEU 78 HB3 -0.01 -0.06 -0.16 -0.04 1.64 1.37 3jwnL1 LEU 78 HG 0.01 -0.09 -0.18 -0.04 1.64 1.34 3jwnL1 LEU 78 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.68 3jwnL1 LEU 78 HD23 0.01 0.02 -0.40 -0.04 0.89 0.48 3jwnL1 LEU 79 H -0.02 0.68 0.30 -0.55 8.37 8.79 3jwnL1 LEU 79 HA -0.01 0.13 0.62 -0.75 4.35 4.33 3jwnL1 LEU 79 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 3jwnL1 LEU 79 HB3 -0.04 -0.10 0.11 -0.04 1.64 1.57 3jwnL1 LEU 79 HG -0.03 0.08 -0.14 -0.04 1.64 1.51 3jwnL1 LEU 79 HD13 -0.01 0.07 -0.08 -0.04 0.93 0.87 3jwnL1 LEU 79 HD23 -0.06 -0.01 -0.26 -0.04 0.89 0.51 3jwnL1 ALA 80 H -0.01 0.65 0.26 -0.55 8.40 8.75 3jwnL1 ALA 80 HA -0.02 0.01 0.44 -0.75 4.34 4.01 3jwnL1 ALA 80 HB3 -0.01 0.01 -0.16 -0.04 1.41 1.21 3jwnL1 LEU 81 H -0.03 0.14 0.20 -0.55 8.37 8.13 3jwnL1 LEU 81 HA -0.04 0.12 0.63 -0.75 4.35 4.32 3jwnL1 LEU 81 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 3jwnL1 LEU 81 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 3jwnL1 LEU 81 HG -0.04 0.09 -0.06 -0.04 1.64 1.58 3jwnL1 LEU 81 HD13 -0.04 0.03 -0.09 -0.04 0.93 0.79 3jwnL1 LEU 81 HD23 -0.03 -0.03 -0.22 -0.04 0.89 0.57 3jwnL1 GLU 82 H -0.05 0.58 0.32 -0.55 8.60 8.90 3jwnL1 GLU 82 HA -0.03 -0.01 0.41 -0.75 4.29 3.90 3jwnL1 GLU 82 HB2 -0.07 -0.04 0.20 -0.04 2.09 2.14 3jwnL1 GLU 82 HB3 -0.05 -0.04 -0.06 -0.04 1.99 1.81 3jwnL1 GLU 82 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.26 3jwnL1 GLU 82 HG3 -0.05 0.13 0.09 -0.04 2.34 2.47 3jwnL1 ASN 83 H -0.02 0.11 0.21 -0.55 8.53 8.28 3jwnL1 ASN 83 HA -0.02 0.11 0.46 -0.75 4.76 4.55 3jwnL1 ASN 83 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 3jwnL1 ASN 83 HB3 -0.01 -0.05 0.23 -0.04 2.79 2.92 3jwnL1 ASN 83 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 3jwnL1 ASN 83 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 3jwnL1 THR 84 H -0.02 0.32 0.27 -0.55 8.28 8.31 3jwnL1 THR 84 HA -0.01 0.19 0.68 -0.75 4.39 4.49 3jwnL1 THR 84 HB -0.01 -0.06 0.15 -0.04 4.32 4.35 3jwnL1 THR 84 HG23 -0.03 0.07 -0.34 -0.04 1.22 0.88 3jwnL1 VAL 85 H -0.00 0.13 0.15 -0.55 8.24 7.97 3jwnL1 VAL 85 HA -0.00 0.14 0.39 -0.75 4.13 3.90 3jwnL1 VAL 85 HB -0.00 0.01 0.13 -0.04 2.12 2.22 3jwnL1 VAL 85 HG13 0.00 0.00 0.08 -0.04 0.97 1.02 3jwnL1 VAL 85 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 3jwnL1 SER 86 H 0.01 0.01 -0.05 -0.55 8.46 7.89 3jwnL1 SER 86 HA 0.02 0.19 0.43 -0.75 4.49 4.37 3jwnL1 SER 86 HB2 0.05 -0.02 0.01 -0.04 3.95 3.95 3jwnL1 SER 86 HB3 0.04 0.00 0.14 -0.04 3.93 4.07 3jwnL1 ALA 87 H 0.01 0.18 -0.63 -0.55 8.40 7.41 3jwnL1 ALA 87 HA 0.05 -0.03 0.47 -0.75 4.34 4.08 3jwnL1 ALA 87 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 3jwnL1 ALA 88 H 0.02 0.55 0.09 -0.55 8.40 8.51 3jwnL1 ALA 88 HA -0.02 0.18 0.29 -0.75 4.34 4.04 3jwnL1 ALA 88 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 3jwnL1 ALA 89 H -0.05 0.27 0.22 -0.55 8.40 8.29 3jwnL1 ALA 89 HA -0.07 0.13 0.86 -0.75 4.34 4.51 3jwnL1 ALA 89 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 3jwnL1 GLY 90 H -0.13 0.15 0.18 -0.55 8.43 8.08 3jwnL1 GLY 90 HA2 -0.20 -0.02 0.34 -0.51 4.01 3.63 3jwnL1 GLY 90 HA3 -0.15 0.16 0.50 -0.51 4.01 4.00 3jwnL1 LEU 91 H -0.14 0.18 -0.08 -0.55 8.37 7.79 3jwnL1 LEU 91 HA -0.19 0.25 0.97 -0.75 4.35 4.63 3jwnL1 LEU 91 HB2 -0.14 0.00 -0.21 -0.04 1.64 1.25 3jwnL1 LEU 91 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.40 3jwnL1 LEU 91 HG -0.37 0.03 -0.43 -0.04 1.64 0.83 3jwnL1 LEU 91 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.51 3jwnL1 LEU 91 HD23 -0.90 0.01 -0.12 -0.04 0.89 -0.17 3jwnL1 GLY 92 H -0.07 0.51 0.32 -0.55 8.43 8.65 3jwnL1 GLY 92 HA2 -0.04 0.14 0.58 -0.51 4.01 4.18 3jwnL1 GLY 92 HA3 -0.03 -0.01 0.27 -0.51 4.01 3.73 3jwnL1 ILE 93 H -0.02 0.67 0.24 -0.55 8.25 8.59 3jwnL1 ILE 93 HA 0.01 0.24 0.89 -0.75 4.18 4.56 3jwnL1 ILE 93 HB -0.03 -0.04 0.09 -0.04 1.89 1.86 3jwnL1 ILE 93 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 3jwnL1 ILE 93 HG13 -0.02 -0.04 -0.15 -0.04 1.21 0.96 3jwnL1 ILE 93 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.71 3jwnL1 ILE 93 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 3jwnL1 GLN 94 H 0.02 0.78 0.35 -0.55 8.47 9.08 3jwnL1 GLN 94 HA 0.00 0.17 0.93 -0.75 4.36 4.70 3jwnL1 GLN 94 HB2 0.02 -0.03 -0.14 -0.04 2.15 1.96 3jwnL1 GLN 94 HB3 0.03 -0.02 -0.09 -0.04 2.02 1.90 3jwnL1 GLN 94 HG2 0.03 0.11 -0.28 -0.04 2.40 2.21 3jwnL1 GLN 94 HG3 0.02 0.02 -0.07 -0.04 2.39 2.31 3jwnL1 GLN 94 HE21 0.02 0.01 -0.09 -0.04 6.97 6.86 3jwnL1 GLN 94 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.55 3jwnL1 LEU 95 H -0.02 0.27 0.19 -0.55 8.37 8.26 3jwnL1 LEU 95 HA 0.05 0.29 1.02 -0.75 4.35 4.96 3jwnL1 LEU 95 HB2 -0.19 0.06 0.11 -0.04 1.64 1.57 3jwnL1 LEU 95 HB3 -0.27 0.03 0.05 -0.04 1.64 1.42 3jwnL1 LEU 95 HG -0.15 -0.04 -0.13 -0.04 1.64 1.28 3jwnL1 LEU 95 HD13 -0.71 -0.00 -0.11 -0.04 0.93 0.06 3jwnL1 LEU 95 HD23 -0.10 0.02 -0.14 -0.04 0.89 0.63 3jwnL1 LEU 96 H 0.12 0.69 0.31 -0.55 8.37 8.94 3jwnL1 LEU 96 HA 0.09 0.14 0.78 -0.75 4.35 4.59 3jwnL1 LEU 96 HB2 0.18 -0.01 -0.14 -0.04 1.64 1.63 3jwnL1 LEU 96 HB3 0.08 -0.10 -0.32 -0.04 1.64 1.26 3jwnL1 LEU 96 HG 0.08 -0.01 -0.57 -0.04 1.64 1.09 3jwnL1 LEU 96 HD13 -0.00 0.03 -0.25 -0.04 0.93 0.67 3jwnL1 LEU 96 HD23 0.03 0.05 -0.46 -0.04 0.89 0.47 3jwnL1 ASN 97 H 0.10 0.44 0.17 -0.55 8.53 8.70 3jwnL1 ASN 97 HA 0.12 0.21 0.69 -0.75 4.76 5.02 3jwnL1 ASN 97 HB2 0.00 -0.01 0.22 -0.04 2.88 3.05 3jwnL1 ASN 97 HB3 0.10 0.11 0.11 -0.04 2.79 3.08 3jwnL1 ASN 97 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 3jwnL1 ASN 97 HD22 -0.00 0.09 0.06 -0.04 7.74 7.85 3jwnL1 GLU 98 H -0.16 0.19 0.22 -0.55 8.60 8.30 3jwnL1 GLU 98 HA -0.07 0.11 0.25 -0.75 4.29 3.83 3jwnL1 GLU 98 HB2 -0.23 0.09 0.24 -0.04 2.09 2.15 3jwnL1 GLU 98 HB3 -0.08 -0.05 0.13 -0.04 1.99 1.95 3jwnL1 GLU 98 HG2 -0.03 0.00 -0.08 -0.04 2.34 2.19 3jwnL1 GLU 98 HG3 -0.09 0.01 0.07 -0.04 2.34 2.29 3jwnL1 GLN 99 H 0.01 0.03 -0.25 -0.55 8.47 7.72 3jwnL1 GLN 99 HA 0.02 0.19 0.59 -0.75 4.36 4.41 3jwnL1 GLN 99 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 3jwnL1 GLN 99 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 3jwnL1 GLN 99 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 3jwnL1 GLN 99 HG3 0.00 0.05 -0.01 -0.04 2.39 2.40 3jwnL1 GLN 99 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 3jwnL1 GLN 99 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 3jwnL1 GLN 100 H 0.10 0.56 -0.65 -0.55 8.47 7.94 3jwnL1 GLN 100 HA 0.04 0.06 0.13 -0.75 4.36 3.83 3jwnL1 GLN 100 HB2 -0.08 0.12 -0.06 -0.04 2.15 2.09 3jwnL1 GLN 100 HB3 -0.15 -0.04 0.07 -0.04 2.02 1.86 3jwnL1 GLN 100 HG2 -0.47 0.07 -0.14 -0.04 2.40 1.81 3jwnL1 GLN 100 HG3 -0.11 0.01 -0.36 -0.04 2.39 1.90 3jwnL1 GLN 100 HE21 -0.25 -0.04 -0.04 -0.04 6.97 6.60 3jwnL1 GLN 100 HE22 -0.24 0.05 -0.06 -0.04 7.69 7.40 3jwnL1 ASN 101 H 0.04 -0.04 -0.25 -0.55 8.53 7.73 3jwnL1 ASN 101 HA 0.01 0.22 0.86 -0.75 4.76 5.10 3jwnL1 ASN 101 HB2 0.03 -0.07 -0.06 -0.04 2.88 2.74 3jwnL1 ASN 101 HB3 0.02 0.05 -0.01 -0.04 2.79 2.81 3jwnL1 ASN 101 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 3jwnL1 ASN 101 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 3jwnL1 GLN 102 H 0.02 0.13 0.08 -0.55 8.47 8.16 3jwnL1 GLN 102 HA 0.04 0.13 0.29 -0.75 4.36 4.06 3jwnL1 GLN 102 HB2 0.02 -0.01 0.07 -0.04 2.15 2.20 3jwnL1 GLN 102 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 3jwnL1 GLN 102 HG2 0.03 0.02 -0.46 -0.04 2.40 1.94 3jwnL1 GLN 102 HG3 0.02 0.06 -0.07 -0.04 2.39 2.37 3jwnL1 GLN 102 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 3jwnL1 GLN 102 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 3jwnL1 ILE 103 H 0.06 0.46 0.34 -0.55 8.25 8.56 3jwnL1 ILE 103 HA 0.08 0.13 0.79 -0.75 4.18 4.43 3jwnL1 ILE 103 HB 0.08 -0.02 -0.02 -0.04 1.89 1.89 3jwnL1 ILE 103 HG12 0.16 0.01 0.00 -0.04 1.49 1.63 3jwnL1 ILE 103 HG13 0.14 -0.05 -0.07 -0.04 1.21 1.18 3jwnL1 ILE 103 HG23 0.28 0.01 -0.12 -0.04 0.93 1.05 3jwnL1 ILE 103 HD13 0.39 -0.01 -0.22 -0.04 0.88 1.00 3jwnL1 PRO 104 HA 0.03 0.03 0.47 -0.51 4.44 4.46 3jwnL1 PRO 104 HB2 0.02 0.06 -0.05 -0.04 2.28 2.27 3jwnL1 PRO 104 HB3 0.02 0.00 0.05 -0.04 2.02 2.06 3jwnL1 PRO 104 HG2 0.03 -0.07 0.06 -0.04 2.03 2.01 3jwnL1 PRO 104 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 3jwnL1 PRO 104 HD2 0.06 0.02 0.18 -0.04 3.68 3.90 3jwnL1 PRO 104 HD3 0.04 0.32 0.24 -0.04 3.65 4.20 3jwnL1 LEU 105 H 0.03 0.14 0.27 -0.55 8.37 8.27 3jwnL1 LEU 105 HA 0.09 0.05 0.51 -0.75 4.35 4.24 3jwnL1 LEU 105 HB2 0.02 0.14 0.08 -0.04 1.64 1.84 3jwnL1 LEU 105 HB3 0.02 0.13 0.06 -0.04 1.64 1.82 3jwnL1 LEU 105 HG 0.05 -0.04 -0.02 -0.04 1.64 1.59 3jwnL1 LEU 105 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.78 3jwnL1 LEU 105 HD23 0.01 -0.02 -0.32 -0.04 0.89 0.51 3jwnL1 ASN 106 H 0.07 0.69 0.41 -0.55 8.53 9.15 3jwnL1 ASN 106 HA 0.02 -0.03 0.38 -0.75 4.76 4.38 3jwnL1 ASN 106 HB2 0.02 0.18 -0.01 -0.04 2.88 3.03 3jwnL1 ASN 106 HB3 0.01 -0.05 0.24 -0.04 2.79 2.94 3jwnL1 ASN 106 HD21 0.01 0.42 0.15 -0.04 7.03 7.57 3jwnL1 ASN 106 HD22 0.02 0.09 -0.11 -0.04 7.74 7.69 3jwnL1 ALA 107 H 0.03 0.10 -0.25 -0.55 8.40 7.73 3jwnL1 ALA 107 HA 0.00 0.09 0.26 -0.75 4.34 3.94 3jwnL1 ALA 107 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 3jwnL1 PRO 108 HA -0.02 0.19 0.69 -0.51 4.44 4.78 3jwnL1 PRO 108 HB2 -0.02 -0.11 0.06 -0.04 2.28 2.18 3jwnL1 PRO 108 HB3 -0.01 0.11 0.11 -0.04 2.02 2.18 3jwnL1 PRO 108 HG2 -0.02 -0.13 0.04 -0.04 2.03 1.89 3jwnL1 PRO 108 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 3jwnL1 PRO 108 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 3jwnL1 PRO 108 HD3 -0.00 0.23 0.11 -0.04 3.65 3.94 3jwnL1 SER 109 H -0.04 0.17 0.08 -0.55 8.46 8.11 3jwnL1 SER 109 HA -0.13 0.07 0.22 -0.75 4.49 3.90 3jwnL1 SER 109 HB2 -0.04 -0.01 0.03 -0.04 3.95 3.88 3jwnL1 SER 109 HB3 -0.12 0.05 -0.03 -0.04 3.93 3.79 3jwnL1 SER 110 H -0.04 0.01 -0.23 -0.55 8.46 7.65 3jwnL1 SER 110 HA -0.04 0.08 0.34 -0.75 4.49 4.12 3jwnL1 SER 110 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 3jwnL1 SER 110 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 3jwnL1 ALA 111 H -0.04 0.13 -0.25 -0.55 8.40 7.69 3jwnL1 ALA 111 HA -0.02 0.03 0.41 -0.75 4.34 4.01 3jwnL1 ALA 111 HB3 -0.01 0.00 0.10 -0.04 1.41 1.45 3jwnL1 LEU 112 H -0.10 0.20 -0.39 -0.55 8.37 7.53 3jwnL1 LEU 112 HA -0.05 0.07 0.52 -0.75 4.35 4.13 3jwnL1 LEU 112 HB2 -0.25 0.07 -0.04 -0.04 1.64 1.39 3jwnL1 LEU 112 HB3 -0.14 -0.07 0.10 -0.04 1.64 1.49 3jwnL1 LEU 112 HG -0.08 0.11 -0.13 -0.04 1.64 1.50 3jwnL1 LEU 112 HD13 -0.12 -0.06 -0.34 -0.04 0.93 0.37 3jwnL1 LEU 112 HD23 0.00 0.02 -0.04 -0.04 0.89 0.84 3jwnL1 SER 113 H -0.10 0.13 0.22 -0.55 8.46 8.16 3jwnL1 SER 113 HA -0.15 0.18 0.91 -0.75 4.49 4.68 3jwnL1 SER 113 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 3jwnL1 SER 113 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 3jwnL1 TRP 114 H 0.13 0.08 0.14 -0.55 7.97 7.77 3jwnL1 TRP 114 HA 0.01 0.25 0.54 -0.75 4.62 4.66 3jwnL1 TRP 114 HB2 0.01 -0.01 0.05 -0.04 3.23 3.24 3jwnL1 TRP 114 HB3 0.01 -0.08 0.01 -0.04 3.23 3.13 3jwnL1 TRP 114 HD1 0.01 0.01 0.01 -0.04 7.22 7.21 3jwnL1 TRP 114 HE1 0.01 0.02 -0.07 -0.04 10.20 10.12 3jwnL1 TRP 114 HE3 0.01 -0.06 -0.42 -0.04 7.59 7.07 3jwnL1 TRP 114 HZ2 0.01 -0.00 -0.12 -0.04 7.44 7.29 3jwnL1 TRP 114 HZ3 0.00 0.10 -0.35 -0.04 7.13 6.83 3jwnL1 TRP 114 HH2 0.02 0.04 -0.32 -0.04 7.19 6.88 3jwnL1 THR 115 H 0.34 0.10 0.25 -0.55 8.28 8.43 3jwnL1 THR 115 HA 0.09 0.12 0.81 -0.75 4.39 4.66 3jwnL1 THR 115 HB 0.08 -0.11 0.16 -0.04 4.32 4.41 3jwnL1 THR 115 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 3jwnL1 THR 116 H 0.06 0.12 0.11 -0.55 8.28 8.03 3jwnL1 THR 116 HA 0.04 0.17 0.55 -0.75 4.39 4.40 3jwnL1 THR 116 HB 0.02 -0.04 0.14 -0.04 4.32 4.39 3jwnL1 THR 116 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 3jwnL1 LEU 117 H 0.04 0.58 0.21 -0.55 8.37 8.66 3jwnL1 LEU 117 HA 0.04 0.15 0.79 -0.75 4.35 4.57 3jwnL1 LEU 117 HB2 0.07 -0.05 -0.39 -0.04 1.64 1.22 3jwnL1 LEU 117 HB3 0.07 -0.01 -0.12 -0.04 1.64 1.53 3jwnL1 LEU 117 HG 0.12 0.02 -0.20 -0.04 1.64 1.54 3jwnL1 LEU 117 HD13 0.21 -0.02 -0.25 -0.04 0.93 0.82 3jwnL1 LEU 117 HD23 0.08 0.02 -0.24 -0.04 0.89 0.70 3jwnL1 THR 118 H 0.02 0.15 -0.02 -0.55 8.28 7.89 3jwnL1 THR 118 HA 0.00 0.22 0.81 -0.75 4.39 4.67 3jwnL1 THR 118 HB 0.01 0.02 0.05 -0.04 4.32 4.35 3jwnL1 THR 118 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 3jwnL1 PRO 119 HA -0.01 0.03 0.36 -0.51 4.44 4.32 3jwnL1 PRO 119 HB2 -0.01 -0.06 0.09 -0.04 2.28 2.26 3jwnL1 PRO 119 HB3 -0.02 0.20 0.00 -0.04 2.02 2.16 3jwnL1 PRO 119 HG2 -0.02 -0.04 0.11 -0.04 2.03 2.04 3jwnL1 PRO 119 HG3 -0.01 0.30 0.08 -0.04 2.03 2.35 3jwnL1 PRO 119 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 3jwnL1 PRO 119 HD3 -0.00 0.34 0.15 -0.04 3.65 4.10 3jwnL1 GLY 120 H -0.01 0.42 -0.08 -0.55 8.43 8.22 3jwnL1 GLY 120 HA2 -0.01 0.02 0.24 -0.51 4.01 3.76 3jwnL1 GLY 120 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 3jwnL1 LYS 121 H -0.00 0.33 -0.73 -0.55 8.42 7.47 3jwnL1 LYS 121 HA -0.00 0.06 0.59 -0.75 4.32 4.22 3jwnL1 LYS 121 HB2 0.00 0.02 -0.05 -0.04 1.87 1.80 3jwnL1 LYS 121 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 3jwnL1 LYS 121 HG2 -0.00 0.15 -0.02 -0.04 1.46 1.55 3jwnL1 LYS 121 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 3jwnL1 LYS 121 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 3jwnL1 LYS 121 HD3 -0.00 -0.01 -0.15 -0.04 1.68 1.48 3jwnL1 LYS 121 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 3jwnL1 LYS 121 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 3jwnL1 PRO 122 HA 0.02 0.12 0.69 -0.51 4.44 4.76 3jwnL1 PRO 122 HB2 0.01 -0.02 0.01 -0.04 2.28 2.23 3jwnL1 PRO 122 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 3jwnL1 PRO 122 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 3jwnL1 PRO 122 HG3 0.01 -0.02 0.12 -0.04 2.03 2.10 3jwnL1 PRO 122 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 3jwnL1 PRO 122 HD3 0.00 0.16 0.25 -0.04 3.65 4.02 3jwnL1 ASN 123 H 0.03 0.52 0.34 -0.55 8.53 8.88 3jwnL1 ASN 123 HA 0.01 0.18 0.92 -0.75 4.76 5.12 3jwnL1 ASN 123 HB2 0.06 -0.04 0.01 -0.04 2.88 2.87 3jwnL1 ASN 123 HB3 0.04 0.02 -0.08 -0.04 2.79 2.73 3jwnL1 ASN 123 HD21 0.02 0.40 -0.08 -0.04 7.03 7.33 3jwnL1 ASN 123 HD22 0.03 -0.05 -0.22 -0.04 7.74 7.46 3jwnL1 THR 124 H -0.01 0.26 0.14 -0.55 8.28 8.12 3jwnL1 THR 124 HA -0.00 0.16 1.00 -0.75 4.39 4.80 3jwnL1 THR 124 HB -0.04 0.01 0.10 -0.04 4.32 4.35 3jwnL1 THR 124 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.87 3jwnL1 LEU 125 H 0.01 0.71 0.29 -0.55 8.37 8.83 3jwnL1 LEU 125 HA -0.17 0.12 0.84 -0.75 4.35 4.39 3jwnL1 LEU 125 HB2 0.21 -0.03 0.16 -0.04 1.64 1.95 3jwnL1 LEU 125 HB3 -0.13 0.03 -0.02 -0.04 1.64 1.48 3jwnL1 LEU 125 HG 0.07 -0.01 -0.15 -0.04 1.64 1.50 3jwnL1 LEU 125 HD13 0.16 -0.01 -0.14 -0.04 0.93 0.90 3jwnL1 LEU 125 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 3jwnL1 ASN 126 H -0.44 0.16 0.20 -0.55 8.53 7.91 3jwnL1 ASN 126 HA -0.33 0.20 0.91 -0.75 4.76 4.78 3jwnL1 ASN 126 HB2 -0.29 -0.07 0.15 -0.04 2.88 2.63 3jwnL1 ASN 126 HB3 -0.34 0.10 0.04 -0.04 2.79 2.54 3jwnL1 ASN 126 HD21 -0.10 0.01 -0.05 -0.04 7.03 6.84 3jwnL1 ASN 126 HD22 -0.15 -0.02 0.05 -0.04 7.74 7.58 3jwnL1 PHE 127 H -0.50 0.64 0.37 -0.55 8.34 8.30 3jwnL1 PHE 127 HA -0.34 0.09 0.70 -0.75 4.62 4.32 3jwnL1 PHE 127 HB2 -1.97 -0.03 -0.09 -0.04 3.15 1.01 3jwnL1 PHE 127 HB3 -0.63 0.11 0.17 -0.04 3.06 2.67 3jwnL1 PHE 127 HD2 -0.18 0.07 -0.19 -0.04 7.28 6.93 3jwnL1 PHE 127 HE2 0.04 -0.02 -0.14 -0.04 7.38 7.21 3jwnL1 PHE 127 HZ -0.00 -0.04 -0.14 -0.04 7.32 7.10 3jwnL1 TYR 128 H 0.01 0.63 0.32 -0.55 8.29 8.70 3jwnL1 TYR 128 HA -0.01 0.14 0.52 -0.75 4.56 4.46 3jwnL1 TYR 128 HB2 0.00 -0.07 -0.09 -0.04 3.06 2.86 3jwnL1 TYR 128 HB3 0.03 0.02 -0.07 -0.04 2.98 2.92 3jwnL1 TYR 128 HD2 -0.02 0.03 -0.38 -0.04 7.15 6.74 3jwnL1 TYR 128 HE2 -0.04 0.08 -0.06 -0.04 6.85 6.78 3jwnL1 ALA 129 H 0.31 0.73 0.32 -0.55 8.40 9.21 3jwnL1 ALA 129 HA 0.17 0.32 0.90 -0.75 4.34 4.98 3jwnL1 ALA 129 HB3 0.17 -0.02 0.00 -0.04 1.41 1.53 3jwnL1 ARG 130 H 0.07 0.56 0.33 -0.55 8.46 8.87 3jwnL1 ARG 130 HA 0.08 0.10 0.33 -0.75 4.34 4.09 3jwnL1 ARG 130 HB2 0.06 0.06 0.04 -0.04 1.90 2.02 3jwnL1 ARG 130 HB3 0.06 0.06 -0.12 -0.04 1.80 1.76 3jwnL1 ARG 130 HG2 0.05 -0.05 -0.24 -0.04 1.67 1.39 3jwnL1 ARG 130 HG3 0.05 0.00 -0.35 -0.04 1.67 1.34 3jwnL1 ARG 130 HD2 0.02 0.29 -0.15 -0.04 3.22 3.34 3jwnL1 ARG 130 HD3 0.01 -0.08 -0.23 -0.04 3.22 2.88 3jwnL1 LEU 131 H 0.10 0.18 0.18 -0.55 8.37 8.28 3jwnL1 LEU 131 HA 0.05 0.25 0.96 -0.75 4.35 4.86 3jwnL1 LEU 131 HB2 0.26 -0.04 0.09 -0.04 1.64 1.91 3jwnL1 LEU 131 HB3 0.10 0.02 -0.01 -0.04 1.64 1.71 3jwnL1 LEU 131 HG 0.08 -0.05 -0.16 -0.04 1.64 1.47 3jwnL1 LEU 131 HD13 0.14 0.01 -0.08 -0.04 0.93 0.96 3jwnL1 LEU 131 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 3jwnL1 MET 132 H 0.02 0.57 0.35 -0.55 8.47 8.87 3jwnL1 MET 132 HA 0.12 0.36 0.83 -0.75 4.52 5.07 3jwnL1 MET 132 HB2 0.04 0.01 -0.21 -0.04 2.15 1.96 3jwnL1 MET 132 HB3 0.02 -0.07 -0.07 -0.04 2.03 1.87 3jwnL1 MET 132 HG2 0.02 0.07 -0.27 -0.04 2.63 2.41 3jwnL1 MET 132 HG3 0.05 0.10 -0.21 -0.04 2.56 2.46 3jwnL1 MET 132 HE3 0.03 0.01 -0.12 -0.04 2.10 1.98 3jwnL1 ALA 133 H 0.09 0.51 0.16 -0.55 8.40 8.62 3jwnL1 ALA 133 HA -0.23 0.17 0.68 -0.75 4.34 4.21 3jwnL1 ALA 133 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 3jwnL1 THR 134 H -0.14 0.51 0.22 -0.55 8.28 8.32 3jwnL1 THR 134 HA -0.02 0.17 0.85 -0.75 4.39 4.63 3jwnL1 THR 134 HB -0.05 -0.02 -0.05 -0.04 4.32 4.15 3jwnL1 THR 134 HG23 -0.03 0.02 -0.27 -0.04 1.22 0.89 3jwnL1 GLN 135 H -0.14 0.33 0.25 -0.55 8.47 8.36 3jwnL1 GLN 135 HA -0.04 0.17 0.67 -0.75 4.36 4.40 3jwnL1 GLN 135 HB2 -0.13 -0.06 0.02 -0.04 2.15 1.94 3jwnL1 GLN 135 HB3 -0.07 0.09 -0.01 -0.04 2.02 1.99 3jwnL1 GLN 135 HG2 -0.08 0.09 -0.00 -0.04 2.40 2.37 3jwnL1 GLN 135 HG3 -0.31 -0.12 -0.38 -0.04 2.39 1.54 3jwnL1 GLN 135 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.88 3jwnL1 GLN 135 HE22 0.04 0.04 -0.02 -0.04 7.69 7.71 3jwnL1 VAL 136 H -0.02 0.26 0.08 -0.55 8.24 8.01 3jwnL1 VAL 136 HA -0.01 0.07 0.63 -0.75 4.13 4.07 3jwnL1 VAL 136 HB 0.01 -0.05 0.04 -0.04 2.12 2.09 3jwnL1 VAL 136 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 3jwnL1 VAL 136 HG23 0.03 -0.04 -0.41 -0.04 0.95 0.49 3jwnL1 PRO 137 HA 0.02 0.07 0.42 -0.51 4.44 4.44 3jwnL1 PRO 137 HB2 0.01 0.16 0.01 -0.04 2.28 2.42 3jwnL1 PRO 137 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 3jwnL1 PRO 137 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 3jwnL1 PRO 137 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 3jwnL1 PRO 137 HD2 -0.01 0.04 0.06 -0.04 3.68 3.73 3jwnL1 PRO 137 HD3 0.00 0.12 0.51 -0.04 3.65 4.24 3jwnL1 VAL 138 H 0.01 0.13 0.18 -0.55 8.24 8.02 3jwnL1 VAL 138 HA -0.11 0.10 0.53 -0.75 4.13 3.89 3jwnL1 VAL 138 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 3jwnL1 VAL 138 HG13 -0.25 0.03 -0.08 -0.04 0.97 0.63 3jwnL1 VAL 138 HG23 -0.53 0.03 0.13 -0.04 0.95 0.53 3jwnL1 THR 139 H -0.08 0.48 0.22 -0.55 8.28 8.35 3jwnL1 THR 139 HA -0.01 0.14 0.93 -0.75 4.39 4.69 3jwnL1 THR 139 HB -0.02 0.01 0.09 -0.04 4.32 4.37 3jwnL1 THR 139 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 3jwnL1 ALA 140 H 0.00 0.10 0.13 -0.55 8.40 8.08 3jwnL1 ALA 140 HA 0.01 0.10 0.31 -0.75 4.34 4.00 3jwnL1 ALA 140 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 3jwnL1 GLY 141 H 0.01 0.23 0.19 -0.55 8.43 8.32 3jwnL1 GLY 141 HA2 0.01 -0.00 0.28 -0.51 4.01 3.78 3jwnL1 GLY 141 HA3 0.02 0.26 0.40 -0.51 4.01 4.19 3jwnL1 HIS 142 H 0.11 0.48 0.24 -0.55 8.41 8.70 3jwnL1 HIS 142 HA -0.00 0.05 0.51 -0.75 4.63 4.44 3jwnL1 HIS 142 HB2 -0.01 0.00 0.05 -0.04 3.26 3.27 3jwnL1 HIS 142 HB3 -0.01 0.00 -0.10 -0.04 3.20 3.05 3jwnL1 HIS 142 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3jwnL1 HIS 142 HE1 -0.01 0.03 0.02 -0.04 7.75 7.75 3jwnL1 ILE 143 H 0.36 0.19 0.17 -0.55 8.25 8.42 3jwnL1 ILE 143 HA 0.04 0.16 0.84 -0.75 4.18 4.47 3jwnL1 ILE 143 HB 0.08 -0.03 0.17 -0.04 1.89 2.07 3jwnL1 ILE 143 HG12 0.02 0.04 -0.06 -0.04 1.49 1.45 3jwnL1 ILE 143 HG13 0.06 0.04 -0.18 -0.04 1.21 1.08 3jwnL1 ILE 143 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.71 3jwnL1 ILE 143 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 3jwnL1 ASN 144 H -0.05 0.22 0.05 -0.55 8.53 8.20 3jwnL1 ASN 144 HA -0.08 0.18 0.81 -0.75 4.76 4.91 3jwnL1 ASN 144 HB2 -0.17 -0.03 0.08 -0.04 2.88 2.72 3jwnL1 ASN 144 HB3 -0.15 0.04 -0.02 -0.04 2.79 2.62 3jwnL1 ASN 144 HD21 -0.36 -0.04 -0.01 -0.04 7.03 6.58 3jwnL1 ASN 144 HD22 -0.15 0.04 0.14 -0.04 7.74 7.73 3jwnL1 ALA 145 H -0.06 0.36 0.16 -0.55 8.40 8.31 3jwnL1 ALA 145 HA -0.05 0.09 0.65 -0.75 4.34 4.27 3jwnL1 ALA 145 HB3 -0.05 0.03 -0.08 -0.04 1.41 1.28 3jwnL1 THR 146 H -0.05 0.21 0.21 -0.55 8.28 8.10 3jwnL1 THR 146 HA -0.08 0.22 0.86 -0.75 4.39 4.63 3jwnL1 THR 146 HB -0.06 0.05 0.07 -0.04 4.32 4.34 3jwnL1 THR 146 HG23 -0.06 -0.00 -0.12 -0.04 1.22 0.99 3jwnL1 ALA 147 H -0.06 0.32 0.20 -0.55 8.40 8.31 3jwnL1 ALA 147 HA 0.01 0.15 0.83 -0.75 4.34 4.57 3jwnL1 ALA 147 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 3jwnL1 THR 148 H 0.04 0.61 0.37 -0.55 8.28 8.75 3jwnL1 THR 148 HA -0.01 0.17 0.89 -0.75 4.39 4.69 3jwnL1 THR 148 HB -0.02 -0.04 0.14 -0.04 4.32 4.35 3jwnL1 THR 148 HG23 -0.14 -0.00 -0.04 -0.04 1.22 1.00 3jwnL1 PHE 149 H -0.33 0.25 0.24 -0.55 8.34 7.96 3jwnL1 PHE 149 HA -0.28 0.31 0.90 -0.75 4.62 4.79 3jwnL1 PHE 149 HB2 -0.71 0.04 0.01 -0.04 3.15 2.45 3jwnL1 PHE 149 HB3 -0.45 0.01 -0.12 -0.04 3.06 2.46 3jwnL1 PHE 149 HD2 -0.08 0.00 -0.18 -0.04 7.28 6.98 3jwnL1 PHE 149 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 3jwnL1 PHE 149 HZ 0.19 0.15 0.04 -0.04 7.32 7.67 3jwnL1 THR 150 H -0.13 0.53 0.30 -0.55 8.28 8.43 3jwnL1 THR 150 HA -0.14 0.17 0.95 -0.75 4.39 4.62 3jwnL1 THR 150 HB -0.08 -0.04 -0.02 -0.04 4.32 4.13 3jwnL1 THR 150 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.13 3jwnL1 LEU 151 H -0.05 0.19 0.17 -0.55 8.37 8.13 3jwnL1 LEU 151 HA -0.14 0.35 1.02 -0.75 4.35 4.83 3jwnL1 LEU 151 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 3jwnL1 LEU 151 HB3 -0.53 -0.03 -0.07 -0.04 1.64 0.97 3jwnL1 LEU 151 HG -0.05 0.04 -0.12 -0.04 1.64 1.46 3jwnL1 LEU 151 HD13 0.24 0.02 -0.39 -0.04 0.93 0.76 3jwnL1 LEU 151 HD23 0.19 -0.01 -0.14 -0.04 0.89 0.89 3jwnL1 GLU 152 H -0.19 0.70 0.32 -0.55 8.60 8.89 3jwnL1 GLU 152 HA 0.00 0.13 0.93 -0.75 4.29 4.60 3jwnL1 GLU 152 HB2 -0.06 -0.00 -0.03 -0.04 2.09 1.95 3jwnL1 GLU 152 HB3 -0.14 -0.03 0.15 -0.04 1.99 1.92 3jwnL1 GLU 152 HG2 0.20 0.11 -0.28 -0.04 2.34 2.33 3jwnL1 GLU 152 HG3 0.07 0.00 -0.00 -0.04 2.34 2.37 3jwnL1 TYR 153 H 0.24 0.16 0.14 -0.55 8.29 8.27 3jwnL1 TYR 153 HA 0.25 0.19 0.90 -0.75 4.56 5.14 3jwnL1 TYR 153 HB2 0.08 -0.06 0.10 -0.04 3.06 3.14 3jwnL1 TYR 153 HB3 0.08 0.29 0.18 -0.04 2.98 3.50 3jwnL1 TYR 153 HD2 0.08 0.09 0.04 -0.04 7.15 7.31 3jwnL1 TYR 153 HE2 0.07 0.07 -0.04 -0.04 6.85 6.90 3jwnL1 GLN 154 H 0.22 0.56 0.27 -0.55 8.47 8.97 3jwnL1 GLN 154 HA -0.14 0.15 0.30 -0.75 4.36 3.91 3jwnL1 GLN 154 HB2 -1.04 0.00 -0.03 -0.04 2.15 1.04 3jwnL1 GLN 154 HB3 -0.27 -0.16 0.17 -0.04 2.02 1.72 3jwnL1 GLN 154 HG2 -0.37 0.03 0.03 -0.04 2.40 2.05 3jwnL1 GLN 154 HG3 -0.87 0.03 -0.01 -0.04 2.39 1.51 3jwnL1 GLN 154 HE21 -0.82 0.01 -0.06 -0.04 6.97 6.06 3jwnL1 GLN 154 HE22 -1.62 0.02 -0.06 -0.04 7.69 5.99