============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 9 1.040 -2.283 0.765 6.811 -99.200 -91.000 TRP6 9 1.020 -3.321 -0.210 8.689 -99.200 -91.000 HIS 10 0.900 5.769 -1.914 9.894 -99.200 -91.000 TYR 18 0.840 6.195 -6.608 -6.674 -99.200 -91.000 PHE 19 1.000 9.351 -13.334 -1.673 -99.200 -91.000 TRP 27 1.040 -0.008 2.848 1.789 -99.200 -91.000 TRP6 27 1.020 0.406 2.157 -0.423 -99.200 -91.000 PHE 29 1.000 -4.061 2.832 2.302 -99.200 -91.000 TYR 39 0.840 5.822 8.027 6.728 -99.200 -91.000 TYR 49 0.840 -7.452 8.663 -1.717 -99.200 -91.000 PHE 51 1.000 -10.477 4.091 -4.160 -99.200 -91.000 PHE 56 1.000 -4.936 2.434 -2.869 -99.200 -91.000 PHE 60 1.000 2.364 6.326 -4.241 -99.200 -91.000 PHE 69 1.000 14.598 3.793 -0.601 -99.200 -91.000 PHE 81 1.000 6.075 4.124 -3.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jw1A8 SER 28 HA 0.03 -0.04 0.13 -0.75 4.49 3.86 2jw1A8 SER 28 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 2jw1A8 SER 28 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 2jw1A8 SER 29 H 0.04 0.25 0.10 -0.55 8.46 8.31 2jw1A8 SER 29 HA 0.04 0.17 0.66 -0.75 4.49 4.61 2jw1A8 SER 29 HB2 0.08 0.24 0.09 -0.04 3.95 4.32 2jw1A8 SER 29 HB3 0.07 -0.10 0.14 -0.04 3.93 4.00 2jw1A8 SER 30 H 0.04 0.11 -0.25 -0.55 8.46 7.82 2jw1A8 SER 30 HA 0.06 -0.11 0.22 -0.75 4.49 3.92 2jw1A8 SER 30 HB2 0.04 -0.03 0.21 -0.04 3.95 4.13 2jw1A8 SER 30 HB3 0.05 0.19 0.22 -0.04 3.93 4.35 2jw1A8 ASN 31 H 0.06 0.61 -0.18 -0.55 8.53 8.47 2jw1A8 ASN 31 HA 0.03 0.11 0.41 -0.75 4.76 4.56 2jw1A8 ASN 31 HB2 0.03 0.06 -0.25 -0.04 2.88 2.67 2jw1A8 ASN 31 HB3 0.04 0.03 -0.01 -0.04 2.79 2.80 2jw1A8 ASN 31 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 2jw1A8 ASN 31 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 2jw1A8 SER 32 H 0.06 -0.02 0.01 -0.55 8.46 7.97 2jw1A8 SER 32 HA 0.09 0.23 0.83 -0.75 4.49 4.89 2jw1A8 SER 32 HB2 0.16 0.00 0.25 -0.04 3.95 4.33 2jw1A8 SER 32 HB3 0.11 -0.23 0.35 -0.04 3.93 4.12 2jw1A8 GLU 33 H 0.03 0.06 0.10 -0.55 8.60 8.24 2jw1A8 GLU 33 HA -0.02 -0.00 0.24 -0.75 4.29 3.76 2jw1A8 GLU 33 HB2 -0.02 0.17 -0.08 -0.04 2.09 2.11 2jw1A8 GLU 33 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 2jw1A8 GLU 33 HG2 0.02 -0.12 -0.28 -0.04 2.34 1.91 2jw1A8 GLU 33 HG3 0.01 0.08 -0.08 -0.04 2.34 2.31 2jw1A8 LYS 34 H -0.24 -0.00 -0.54 -0.55 8.42 7.09 2jw1A8 LYS 34 HA -0.36 0.19 0.91 -0.75 4.32 4.31 2jw1A8 LYS 34 HB2 -0.69 -0.07 0.04 -0.04 1.87 1.11 2jw1A8 LYS 34 HB3 -1.73 -0.03 -0.02 -0.04 1.79 -0.03 2jw1A8 LYS 34 HG2 -0.29 -0.05 0.00 -0.04 1.46 1.08 2jw1A8 LYS 34 HG3 -0.20 0.16 -0.24 -0.04 1.46 1.14 2jw1A8 LYS 34 HD2 -0.03 0.07 0.06 -0.04 1.69 1.74 2jw1A8 LYS 34 HD3 0.07 -0.09 0.01 -0.04 1.68 1.63 2jw1A8 LYS 34 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.89 2jw1A8 LYS 34 HE3 -0.02 0.08 -0.02 -0.04 2.99 2.99 2jw1A8 GLU 35 H -0.27 0.21 -0.03 -0.55 8.60 7.96 2jw1A8 GLU 35 HA -0.25 0.10 0.40 -0.75 4.29 3.79 2jw1A8 GLU 35 HB2 -0.15 -0.00 0.13 -0.04 2.09 2.02 2jw1A8 GLU 35 HB3 -0.24 0.03 -0.05 -0.04 1.99 1.70 2jw1A8 GLU 35 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.24 2jw1A8 GLU 35 HG3 -0.06 -0.00 -0.14 -0.04 2.34 2.10 2jw1A8 TRP 36 H -0.25 0.64 0.50 -0.55 7.97 8.31 2jw1A8 TRP 36 HA 0.05 0.04 0.58 -0.75 4.62 4.54 2jw1A8 TRP 36 HB2 0.07 -0.02 0.16 -0.04 3.23 3.39 2jw1A8 TRP 36 HB3 0.02 -0.09 0.06 -0.04 3.23 3.17 2jw1A8 TRP 36 HD1 0.24 -0.10 -0.01 -0.04 7.22 7.31 2jw1A8 TRP 36 HE1 0.42 -0.09 0.06 -0.04 10.20 10.55 2jw1A8 TRP 36 HE3 0.06 -0.03 -0.06 -0.04 7.59 7.51 2jw1A8 TRP 36 HZ2 0.02 0.00 0.02 -0.04 7.44 7.45 2jw1A8 TRP 36 HZ3 0.03 0.02 -0.03 -0.04 7.13 7.11 2jw1A8 TRP 36 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 2jw1A8 HIS 37 H 0.41 0.09 0.22 -0.55 8.41 8.58 2jw1A8 HIS 37 HA 0.12 0.36 1.02 -0.75 4.63 5.37 2jw1A8 HIS 37 HB2 0.10 -0.17 0.21 -0.04 3.26 3.37 2jw1A8 HIS 37 HB3 0.08 0.11 0.00 -0.04 3.20 3.34 2jw1A8 HIS 37 HD2 0.11 -0.02 0.07 -0.04 6.97 7.08 2jw1A8 HIS 37 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 2jw1A8 ILE 38 H 0.16 0.54 0.26 -0.55 8.25 8.67 2jw1A8 ILE 38 HA 0.08 0.34 0.75 -0.75 4.18 4.60 2jw1A8 ILE 38 HB 0.12 -0.07 0.07 -0.04 1.89 1.97 2jw1A8 ILE 38 HG12 0.33 0.02 -0.10 -0.04 1.49 1.69 2jw1A8 ILE 38 HG13 0.27 0.05 -0.10 -0.04 1.21 1.38 2jw1A8 ILE 38 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 2jw1A8 ILE 38 HD13 0.38 -0.03 -0.18 -0.04 0.88 1.01 2jw1A8 VAL 39 H 0.02 0.69 0.40 -0.55 8.24 8.80 2jw1A8 VAL 39 HA 0.07 0.24 0.75 -0.75 4.13 4.44 2jw1A8 VAL 39 HB 0.00 -0.13 -0.08 -0.04 2.12 1.87 2jw1A8 VAL 39 HG13 0.05 0.02 -0.21 -0.04 0.97 0.79 2jw1A8 VAL 39 HG23 0.05 0.09 -0.55 -0.04 0.95 0.50 2jw1A8 PRO 40 HA -0.05 0.17 0.85 -0.51 4.44 4.90 2jw1A8 PRO 40 HB2 0.13 -0.04 -0.36 -0.04 2.28 1.97 2jw1A8 PRO 40 HB3 0.13 0.09 -0.02 -0.04 2.02 2.18 2jw1A8 PRO 40 HG2 0.26 0.05 0.05 -0.04 2.03 2.35 2jw1A8 PRO 40 HG3 0.14 0.06 0.04 -0.04 2.03 2.22 2jw1A8 PRO 40 HD2 0.14 0.10 0.18 -0.04 3.68 4.05 2jw1A8 PRO 40 HD3 0.10 0.20 0.23 -0.04 3.65 4.14 2jw1A8 VAL 41 H -0.18 0.63 -0.16 -0.55 8.24 7.98 2jw1A8 VAL 41 HA 0.01 0.19 0.64 -0.75 4.13 4.21 2jw1A8 VAL 41 HB -0.15 -0.11 -0.22 -0.04 2.12 1.61 2jw1A8 VAL 41 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 2jw1A8 VAL 41 HG23 -0.08 -0.00 -0.43 -0.04 0.95 0.40 2jw1A8 SER 42 H -0.26 0.13 0.24 -0.55 8.46 8.03 2jw1A8 SER 42 HA -0.24 0.19 0.63 -0.75 4.49 4.30 2jw1A8 SER 42 HB2 -0.09 0.19 0.14 -0.04 3.95 4.15 2jw1A8 SER 42 HB3 0.05 -0.02 0.16 -0.04 3.93 4.09 2jw1A8 LYS 43 H -0.21 0.22 0.19 -0.55 8.42 8.06 2jw1A8 LYS 43 HA -0.31 0.14 0.35 -0.75 4.32 3.75 2jw1A8 LYS 43 HB2 0.08 0.04 0.02 -0.04 1.87 1.96 2jw1A8 LYS 43 HB3 0.14 0.08 0.14 -0.04 1.79 2.10 2jw1A8 LYS 43 HG2 -0.03 -0.20 0.13 -0.04 1.46 1.31 2jw1A8 LYS 43 HG3 0.02 0.05 0.01 -0.04 1.46 1.49 2jw1A8 LYS 43 HD2 0.05 0.05 0.06 -0.04 1.69 1.80 2jw1A8 LYS 43 HD3 0.00 0.01 0.14 -0.04 1.68 1.79 2jw1A8 LYS 43 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2jw1A8 LYS 43 HE3 0.02 0.05 0.04 -0.04 2.99 3.05 2jw1A8 ASP 44 H -0.05 0.08 -0.36 -0.55 8.40 7.52 2jw1A8 ASP 44 HA -0.08 0.11 0.37 -0.75 4.63 4.28 2jw1A8 ASP 44 HB2 -0.05 -0.02 0.05 -0.04 2.71 2.65 2jw1A8 ASP 44 HB3 -0.29 0.05 -0.07 -0.04 2.70 2.34 2jw1A8 TYR 45 H 0.01 0.46 -0.39 -0.55 8.29 7.82 2jw1A8 TYR 45 HA -0.04 0.16 0.85 -0.75 4.56 4.77 2jw1A8 TYR 45 HB2 -0.16 0.09 0.13 -0.04 3.06 3.08 2jw1A8 TYR 45 HB3 -0.06 -0.02 0.17 -0.04 2.98 3.03 2jw1A8 TYR 45 HD2 -0.09 -0.04 -0.02 -0.04 7.15 6.96 2jw1A8 TYR 45 HE2 -0.04 -0.01 -0.30 -0.04 6.85 6.46 2jw1A8 PHE 46 H -0.01 0.25 -0.27 -0.55 8.34 7.76 2jw1A8 PHE 46 HA 0.06 0.12 0.25 -0.75 4.62 4.29 2jw1A8 PHE 46 HB2 0.03 0.12 0.09 -0.04 3.15 3.35 2jw1A8 PHE 46 HB3 0.03 -0.01 0.05 -0.04 3.06 3.08 2jw1A8 PHE 46 HD2 0.03 0.00 -0.03 -0.04 7.28 7.25 2jw1A8 PHE 46 HE2 0.02 0.06 -0.06 -0.04 7.38 7.35 2jw1A8 PHE 46 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2jw1A8 SER 47 H 0.11 0.04 -0.92 -0.55 8.46 7.14 2jw1A8 SER 47 HA 0.09 0.17 0.61 -0.75 4.49 4.60 2jw1A8 SER 47 HB2 0.03 0.12 -0.16 -0.04 3.95 3.90 2jw1A8 SER 47 HB3 0.04 -0.21 -0.13 -0.04 3.93 3.59 2jw1A8 ILE 48 H 0.12 0.57 -0.22 -0.55 8.25 8.17 2jw1A8 ILE 48 HA 0.07 -0.03 0.45 -0.75 4.18 3.91 2jw1A8 ILE 48 HB 0.11 0.06 0.05 -0.04 1.89 2.07 2jw1A8 ILE 48 HG12 0.12 -0.07 0.15 -0.04 1.49 1.65 2jw1A8 ILE 48 HG13 0.15 -0.02 0.07 -0.04 1.21 1.37 2jw1A8 ILE 48 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.79 2jw1A8 ILE 48 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.78 2jw1A8 PRO 49 HA 0.06 0.04 0.20 -0.51 4.44 4.24 2jw1A8 PRO 49 HB2 0.08 -0.11 -0.08 -0.04 2.28 2.13 2jw1A8 PRO 49 HB3 0.14 -0.02 0.08 -0.04 2.02 2.18 2jw1A8 PRO 49 HG2 0.14 0.01 -0.11 -0.04 2.03 2.03 2jw1A8 PRO 49 HG3 0.40 -0.00 -0.04 -0.04 2.03 2.35 2jw1A8 PRO 49 HD2 0.07 0.09 0.14 -0.04 3.68 3.94 2jw1A8 PRO 49 HD3 0.13 0.16 0.19 -0.04 3.65 4.08 2jw1A8 ASN 50 H -0.01 0.07 0.11 -0.55 8.53 8.16 2jw1A8 ASN 50 HA 0.02 0.10 0.34 -0.75 4.76 4.46 2jw1A8 ASN 50 HB2 -0.04 0.01 0.18 -0.04 2.88 2.99 2jw1A8 ASN 50 HB3 -0.02 -0.08 0.15 -0.04 2.79 2.80 2jw1A8 ASN 50 HD21 -0.03 -0.03 0.06 -0.04 7.03 6.99 2jw1A8 ASN 50 HD22 -0.01 0.02 0.03 -0.04 7.74 7.73 2jw1A8 ASP 51 H 0.05 -0.05 -0.31 -0.55 8.40 7.54 2jw1A8 ASP 51 HA 0.11 0.17 0.51 -0.75 4.63 4.66 2jw1A8 ASP 51 HB2 0.08 0.26 -0.14 -0.04 2.71 2.87 2jw1A8 ASP 51 HB3 0.08 -0.13 -0.03 -0.04 2.70 2.58 2jw1A8 LEU 52 H 0.10 0.30 0.10 -0.55 8.37 8.33 2jw1A8 LEU 52 HA 0.06 0.10 0.86 -0.75 4.35 4.61 2jw1A8 LEU 52 HB2 0.08 0.03 0.07 -0.04 1.64 1.78 2jw1A8 LEU 52 HB3 0.06 0.03 -0.12 -0.04 1.64 1.57 2jw1A8 LEU 52 HG 0.10 -0.02 -0.18 -0.04 1.64 1.49 2jw1A8 LEU 52 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 2jw1A8 LEU 52 HD23 0.19 -0.00 -0.16 -0.04 0.89 0.89 2jw1A8 LEU 53 H -0.10 0.67 0.35 -0.55 8.37 8.75 2jw1A8 LEU 53 HA -0.15 0.33 1.01 -0.75 4.35 4.78 2jw1A8 LEU 53 HB2 -0.67 0.12 0.20 -0.04 1.64 1.24 2jw1A8 LEU 53 HB3 -0.46 -0.05 -0.05 -0.04 1.64 1.03 2jw1A8 LEU 53 HG -0.14 -0.04 -0.11 -0.04 1.64 1.30 2jw1A8 LEU 53 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 2jw1A8 LEU 53 HD23 -0.45 0.02 -0.19 -0.04 0.89 0.24 2jw1A8 TRP 54 H 0.17 0.88 0.30 -0.55 7.97 8.77 2jw1A8 TRP 54 HA -0.06 0.14 1.00 -0.75 4.62 4.94 2jw1A8 TRP 54 HB2 0.02 -0.02 -0.07 -0.04 3.23 3.12 2jw1A8 TRP 54 HB3 0.14 -0.03 0.07 -0.04 3.23 3.37 2jw1A8 TRP 54 HD1 -0.30 -0.10 -0.68 -0.04 7.22 6.10 2jw1A8 TRP 54 HE1 -1.81 -0.03 -0.18 -0.04 10.20 8.13 2jw1A8 TRP 54 HE3 0.05 -0.01 -0.15 -0.04 7.59 7.44 2jw1A8 TRP 54 HZ2 0.59 0.02 -0.16 -0.04 7.44 7.85 2jw1A8 TRP 54 HZ3 0.16 0.02 -0.15 -0.04 7.13 7.12 2jw1A8 TRP 54 HH2 0.47 0.02 -0.13 -0.04 7.19 7.51 2jw1A8 SER 55 H -0.07 0.81 0.26 -0.55 8.46 8.91 2jw1A8 SER 55 HA 0.14 0.22 0.96 -0.75 4.49 5.06 2jw1A8 SER 55 HB2 0.00 0.01 -0.17 -0.04 3.95 3.75 2jw1A8 SER 55 HB3 0.15 0.01 0.10 -0.04 3.93 4.14 2jw1A8 PHE 56 H 0.64 0.23 0.08 -0.55 8.34 8.74 2jw1A8 PHE 56 HA 0.40 0.06 0.67 -0.75 4.62 5.01 2jw1A8 PHE 56 HB2 0.31 -0.02 0.17 -0.04 3.15 3.56 2jw1A8 PHE 56 HB3 0.20 0.08 -0.04 -0.04 3.06 3.25 2jw1A8 PHE 56 HD2 0.56 0.03 0.02 -0.04 7.28 7.84 2jw1A8 PHE 56 HE2 -0.63 0.03 -0.07 -0.04 7.38 6.67 2jw1A8 PHE 56 HZ -0.85 0.01 -0.10 -0.04 7.32 6.35 2jw1A8 ASN 57 H 0.28 0.36 0.21 -0.55 8.53 8.83 2jw1A8 ASN 57 HA 0.18 0.02 0.90 -0.75 4.76 5.11 2jw1A8 ASN 57 HB2 0.19 0.01 0.03 -0.04 2.88 3.06 2jw1A8 ASN 57 HB3 0.13 -0.13 -0.07 -0.04 2.79 2.69 2jw1A8 ASN 57 HD21 0.08 -0.10 -0.07 -0.04 7.03 6.91 2jw1A8 ASN 57 HD22 0.07 0.07 -0.11 -0.04 7.74 7.73 2jw1A8 THR 58 H 0.19 0.31 0.16 -0.55 8.28 8.39 2jw1A8 THR 58 HA 0.24 0.23 0.88 -0.75 4.39 4.99 2jw1A8 THR 58 HB 0.11 0.07 0.14 -0.04 4.32 4.59 2jw1A8 THR 58 HG23 0.08 0.00 -0.08 -0.04 1.22 1.17 2jw1A8 THR 59 H 0.13 -0.07 0.14 -0.55 8.28 7.93 2jw1A8 THR 59 HA 0.07 0.10 0.46 -0.75 4.39 4.27 2jw1A8 THR 59 HB 0.07 -0.06 0.13 -0.04 4.32 4.42 2jw1A8 THR 59 HG23 0.04 0.06 -0.06 -0.04 1.22 1.21 2jw1A8 ASN 60 H 0.10 -0.11 -0.11 -0.55 8.53 7.86 2jw1A8 ASN 60 HA 0.05 0.28 0.77 -0.75 4.76 5.11 2jw1A8 ASN 60 HB2 0.03 0.08 0.08 -0.04 2.88 3.03 2jw1A8 ASN 60 HB3 0.04 0.01 -0.09 -0.04 2.79 2.71 2jw1A8 ASN 60 HD21 0.02 0.05 -0.08 -0.04 7.03 6.98 2jw1A8 ASN 60 HD22 0.03 -0.03 -0.13 -0.04 7.74 7.57 2jw1A8 LYS 61 H 0.15 -0.31 -0.57 -0.55 8.42 7.13 2jw1A8 LYS 61 HA 0.34 0.28 0.44 -0.75 4.32 4.62 2jw1A8 LYS 61 HB2 0.05 0.19 -0.02 -0.04 1.87 2.05 2jw1A8 LYS 61 HB3 0.04 -0.02 0.05 -0.04 1.79 1.83 2jw1A8 LYS 61 HG2 0.27 0.00 -0.02 -0.04 1.46 1.68 2jw1A8 LYS 61 HG3 0.14 -0.03 -0.42 -0.04 1.46 1.10 2jw1A8 LYS 61 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 2jw1A8 LYS 61 HD3 0.06 0.02 -0.13 -0.04 1.68 1.59 2jw1A8 LYS 61 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 2jw1A8 LYS 61 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2jw1A8 SER 62 H 0.43 0.88 0.48 -0.55 8.46 9.70 2jw1A8 SER 62 HA 0.02 0.11 0.61 -0.75 4.49 4.47 2jw1A8 SER 62 HB2 0.02 0.30 -0.05 -0.04 3.95 4.18 2jw1A8 SER 62 HB3 0.07 -0.17 -0.15 -0.04 3.93 3.63 2jw1A8 ILE 63 H -0.03 0.62 0.41 -0.55 8.25 8.69 2jw1A8 ILE 63 HA 0.11 -0.00 0.89 -0.75 4.18 4.43 2jw1A8 ILE 63 HB -0.44 -0.04 -0.04 -0.04 1.89 1.33 2jw1A8 ILE 63 HG12 0.15 -0.06 -0.51 -0.04 1.49 1.03 2jw1A8 ILE 63 HG13 -0.19 0.01 -0.26 -0.04 1.21 0.73 2jw1A8 ILE 63 HG23 -0.30 0.00 -0.19 -0.04 0.93 0.40 2jw1A8 ILE 63 HD13 0.61 0.04 -0.08 -0.04 0.88 1.40 2jw1A8 ASN 64 H -0.05 0.55 0.20 -0.55 8.53 8.70 2jw1A8 ASN 64 HA 0.01 0.43 1.13 -0.75 4.76 5.59 2jw1A8 ASN 64 HB2 0.11 -0.00 0.13 -0.04 2.88 3.07 2jw1A8 ASN 64 HB3 0.27 -0.01 0.01 -0.04 2.79 3.02 2jw1A8 ASN 64 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.91 2jw1A8 ASN 64 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 2jw1A8 VAL 65 H -0.01 0.59 0.14 -0.55 8.24 8.41 2jw1A8 VAL 65 HA -0.19 0.29 1.18 -0.75 4.13 4.65 2jw1A8 VAL 65 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2jw1A8 VAL 65 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 2jw1A8 VAL 65 HG23 -0.85 -0.01 -0.20 -0.04 0.95 -0.15 2jw1A8 TYR 66 H -0.28 0.93 0.38 -0.55 8.29 8.77 2jw1A8 TYR 66 HA 0.07 0.07 0.59 -0.75 4.56 4.53 2jw1A8 TYR 66 HB2 0.03 0.23 0.26 -0.04 3.06 3.54 2jw1A8 TYR 66 HB3 0.01 -0.11 -0.11 -0.04 2.98 2.72 2jw1A8 TYR 66 HD2 -0.00 -0.01 -0.31 -0.04 7.15 6.79 2jw1A8 TYR 66 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 2jw1A8 SER 67 H 0.25 1.04 0.37 -0.55 8.46 9.57 2jw1A8 SER 67 HA 0.09 0.18 0.61 -0.75 4.49 4.62 2jw1A8 SER 67 HB2 0.07 0.16 0.35 -0.04 3.95 4.48 2jw1A8 SER 67 HB3 0.11 -0.00 0.04 -0.04 3.93 4.04 2jw1A8 LYS 68 H 0.05 0.21 0.20 -0.55 8.42 8.33 2jw1A8 LYS 68 HA 0.05 0.13 0.46 -0.75 4.32 4.21 2jw1A8 LYS 68 HB2 -0.03 -0.08 0.11 -0.04 1.87 1.83 2jw1A8 LYS 68 HB3 -0.00 0.05 0.08 -0.04 1.79 1.87 2jw1A8 LYS 68 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 2jw1A8 LYS 68 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 2jw1A8 LYS 68 HD2 0.05 -0.07 0.15 -0.04 1.69 1.77 2jw1A8 LYS 68 HD3 0.01 -0.04 0.13 -0.04 1.68 1.74 2jw1A8 LYS 68 HE2 0.05 0.05 0.02 -0.04 2.99 3.07 2jw1A8 LYS 68 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 2jw1A8 CYS 69 H 0.03 -0.14 -0.31 -0.55 8.50 7.54 2jw1A8 CYS 69 HA 0.04 0.27 0.87 -0.75 4.58 5.02 2jw1A8 CYS 69 HB2 -0.45 -0.07 0.04 -0.04 2.97 2.45 2jw1A8 CYS 69 HB3 -0.05 -0.08 0.01 -0.04 2.97 2.81 2jw1A8 ILE 70 H 0.33 -0.13 0.06 -0.55 8.25 7.96 2jw1A8 ILE 70 HA 0.25 0.30 0.86 -0.75 4.18 4.83 2jw1A8 ILE 70 HB 0.31 -0.07 0.03 -0.04 1.89 2.12 2jw1A8 ILE 70 HG12 0.13 0.09 -0.13 -0.04 1.49 1.54 2jw1A8 ILE 70 HG13 0.02 0.05 -0.12 -0.04 1.21 1.12 2jw1A8 ILE 70 HG23 0.27 -0.02 -0.12 -0.04 0.93 1.02 2jw1A8 ILE 70 HD13 -0.11 -0.00 -0.11 -0.04 0.88 0.62 2jw1A8 SER 71 H 0.09 0.43 0.22 -0.55 8.46 8.65 2jw1A8 SER 71 HA 0.18 0.06 0.69 -0.75 4.49 4.66 2jw1A8 SER 71 HB2 0.08 0.15 -0.10 -0.04 3.95 4.03 2jw1A8 SER 71 HB3 0.04 0.01 0.14 -0.04 3.93 4.08 2jw1A8 GLY 72 H 0.08 0.69 0.29 -0.55 8.43 8.94 2jw1A8 GLY 72 HA2 -0.02 0.31 1.19 -0.51 4.01 4.98 2jw1A8 GLY 72 HA3 -0.07 -0.07 0.27 -0.51 4.01 3.62 2jw1A8 LYS 73 H -0.03 0.49 0.26 -0.55 8.42 8.58 2jw1A8 LYS 73 HA -0.04 0.39 1.08 -0.75 4.32 5.00 2jw1A8 LYS 73 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.87 2jw1A8 LYS 73 HB3 -0.06 0.02 0.16 -0.04 1.79 1.87 2jw1A8 LYS 73 HG2 -0.09 -0.03 0.19 -0.04 1.46 1.49 2jw1A8 LYS 73 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 2jw1A8 LYS 73 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.60 2jw1A8 LYS 73 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 2jw1A8 LYS 73 HE2 -0.10 -0.05 -0.25 -0.04 2.99 2.55 2jw1A8 LYS 73 HE3 -0.12 -0.03 -0.30 -0.04 2.99 2.50 2jw1A8 ALA 74 H -0.17 0.32 0.44 -0.55 8.40 8.45 2jw1A8 ALA 74 HA -0.35 0.42 0.61 -0.75 4.34 4.27 2jw1A8 ALA 74 HB3 -1.23 -0.05 -0.39 -0.04 1.41 -0.30 2jw1A8 VAL 75 H -0.27 0.44 0.23 -0.55 8.24 8.09 2jw1A8 VAL 75 HA -0.21 0.11 0.79 -0.75 4.13 4.08 2jw1A8 VAL 75 HB -0.18 -0.02 0.13 -0.04 2.12 2.01 2jw1A8 VAL 75 HG13 -0.27 0.05 -0.01 -0.04 0.97 0.70 2jw1A8 VAL 75 HG23 -0.13 0.02 -0.04 -0.04 0.95 0.76 2jw1A8 TYR 76 H -0.64 0.14 0.07 -0.55 8.29 7.31 2jw1A8 TYR 76 HA -0.30 0.17 0.56 -0.75 4.56 4.23 2jw1A8 TYR 76 HB2 -0.30 0.07 0.09 -0.04 3.06 2.87 2jw1A8 TYR 76 HB3 -0.04 -0.06 0.02 -0.04 2.98 2.85 2jw1A8 TYR 76 HD2 0.06 -0.02 -0.23 -0.04 7.15 6.92 2jw1A8 TYR 76 HE2 0.22 0.01 0.08 -0.04 6.85 7.12 2jw1A8 SER 77 H -0.29 0.44 0.19 -0.55 8.46 8.25 2jw1A8 SER 77 HA -0.06 0.15 0.74 -0.75 4.49 4.56 2jw1A8 SER 77 HB2 -0.11 -0.00 -0.07 -0.04 3.95 3.73 2jw1A8 SER 77 HB3 -0.04 0.02 0.05 -0.04 3.93 3.92 2jw1A8 PHE 78 H 0.14 0.21 0.16 -0.55 8.34 8.30 2jw1A8 PHE 78 HA 0.10 0.49 1.09 -0.75 4.62 5.55 2jw1A8 PHE 78 HB2 0.09 -0.02 0.10 -0.04 3.15 3.28 2jw1A8 PHE 78 HB3 0.09 -0.07 -0.05 -0.04 3.06 2.99 2jw1A8 PHE 78 HD2 0.18 0.01 -0.16 -0.04 7.28 7.27 2jw1A8 PHE 78 HE2 0.26 0.01 -0.07 -0.04 7.38 7.53 2jw1A8 PHE 78 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.26 2jw1A8 ASN 79 H 0.17 0.69 0.20 -0.55 8.53 9.04 2jw1A8 ASN 79 HA 0.10 0.11 0.87 -0.75 4.76 5.09 2jw1A8 ASN 79 HB2 0.05 0.02 -0.16 -0.04 2.88 2.75 2jw1A8 ASN 79 HB3 0.06 0.07 0.10 -0.04 2.79 2.98 2jw1A8 ASN 79 HD21 0.03 0.06 -0.03 -0.04 7.03 7.05 2jw1A8 ASN 79 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 2jw1A8 ALA 80 H 0.08 0.20 0.09 -0.55 8.40 8.22 2jw1A8 ALA 80 HA 0.04 0.04 0.31 -0.75 4.34 3.99 2jw1A8 ALA 80 HB3 0.04 0.07 0.04 -0.04 1.41 1.51 2jw1A8 GLY 81 H 0.11 0.01 -0.31 -0.55 8.43 7.69 2jw1A8 GLY 81 HA2 0.09 -0.01 0.22 -0.51 4.01 3.79 2jw1A8 GLY 81 HA3 0.05 0.17 0.59 -0.51 4.01 4.31 2jw1A8 LYS 82 H 0.14 0.23 -0.51 -0.55 8.42 7.72 2jw1A8 LYS 82 HA 0.15 0.16 0.66 -0.75 4.32 4.53 2jw1A8 LYS 82 HB2 0.09 0.11 0.17 -0.04 1.87 2.20 2jw1A8 LYS 82 HB3 0.08 -0.07 -0.12 -0.04 1.79 1.64 2jw1A8 LYS 82 HG2 0.07 0.02 -0.15 -0.04 1.46 1.35 2jw1A8 LYS 82 HG3 0.06 0.03 0.03 -0.04 1.46 1.53 2jw1A8 LYS 82 HD2 0.08 0.27 -0.24 -0.04 1.69 1.75 2jw1A8 LYS 82 HD3 0.07 0.01 -0.21 -0.04 1.68 1.51 2jw1A8 LYS 82 HE2 0.04 -0.11 -0.00 -0.04 2.99 2.88 2jw1A8 LYS 82 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 2jw1A8 PHE 83 H 0.29 0.56 0.05 -0.55 8.34 8.68 2jw1A8 PHE 83 HA -0.09 0.12 0.88 -0.75 4.62 4.78 2jw1A8 PHE 83 HB2 0.31 -0.07 0.09 -0.04 3.15 3.44 2jw1A8 PHE 83 HB3 0.12 0.23 0.34 -0.04 3.06 3.72 2jw1A8 PHE 83 HD2 -0.03 0.01 -0.01 -0.04 7.28 7.22 2jw1A8 PHE 83 HE2 0.32 -0.05 -0.11 -0.04 7.38 7.50 2jw1A8 PHE 83 HZ 0.89 -0.08 -0.14 -0.04 7.32 7.94 2jw1A8 MET 84 H -0.52 0.65 0.46 -0.55 8.47 8.51 2jw1A8 MET 84 HA -0.26 0.50 0.93 -0.75 4.52 4.92 2jw1A8 MET 84 HB2 -0.19 -0.14 0.01 -0.04 2.15 1.79 2jw1A8 MET 84 HB3 -0.12 -0.05 0.03 -0.04 2.03 1.85 2jw1A8 MET 84 HG2 -0.04 0.17 -0.29 -0.04 2.63 2.43 2jw1A8 MET 84 HG3 -0.07 0.01 -0.39 -0.04 2.56 2.07 2jw1A8 MET 84 HE3 0.02 0.03 -0.23 -0.04 2.10 1.89 2jw1A8 GLY 85 H -0.16 0.22 -0.23 -0.55 8.43 7.71 2jw1A8 GLY 85 HA2 -0.29 0.23 0.36 -0.51 4.01 3.80 2jw1A8 GLY 85 HA3 -0.44 -0.02 0.15 -0.51 4.01 3.19 2jw1A8 ASN 86 H -0.24 0.55 0.21 -0.55 8.53 8.50 2jw1A8 ASN 86 HA -0.09 0.08 0.75 -0.75 4.76 4.75 2jw1A8 ASN 86 HB2 -0.11 0.02 0.14 -0.04 2.88 2.90 2jw1A8 ASN 86 HB3 -0.14 -0.05 0.21 -0.04 2.79 2.76 2jw1A8 ASN 86 HD21 -0.10 -0.06 -0.38 -0.04 7.03 6.46 2jw1A8 ASN 86 HD22 -0.05 0.02 -0.06 -0.04 7.74 7.60 2jw1A8 PHE 87 H 0.04 0.14 0.25 -0.55 8.34 8.22 2jw1A8 PHE 87 HA -0.22 0.27 0.65 -0.75 4.62 4.57 2jw1A8 PHE 87 HB2 -0.37 -0.01 0.10 -0.04 3.15 2.83 2jw1A8 PHE 87 HB3 -0.51 -0.08 -0.05 -0.04 3.06 2.38 2jw1A8 PHE 87 HD2 -0.35 0.07 -0.14 -0.04 7.28 6.81 2jw1A8 PHE 87 HE2 -0.25 -0.04 -0.15 -0.04 7.38 6.90 2jw1A8 PHE 87 HZ -0.59 -0.04 -0.17 -0.04 7.32 6.48 2jw1A8 ASN 88 H -0.04 0.96 0.30 -0.55 8.53 9.20 2jw1A8 ASN 88 HA -0.05 0.14 0.69 -0.75 4.76 4.78 2jw1A8 ASN 88 HB2 -0.06 -0.03 0.22 -0.04 2.88 2.97 2jw1A8 ASN 88 HB3 -0.04 -0.00 0.16 -0.04 2.79 2.86 2jw1A8 ASN 88 HD21 -0.04 -0.01 0.06 -0.04 7.03 7.00 2jw1A8 ASN 88 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 2jw1A8 VAL 89 H -0.09 0.18 -0.00 -0.55 8.24 7.78 2jw1A8 VAL 89 HA -0.07 0.05 0.69 -0.75 4.13 4.04 2jw1A8 VAL 89 HB -0.11 0.00 -0.13 -0.04 2.12 1.85 2jw1A8 VAL 89 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 2jw1A8 VAL 89 HG23 -0.51 0.01 -0.06 -0.04 0.95 0.35 2jw1A8 LYS 90 H -0.01 0.72 0.26 -0.55 8.42 8.83 2jw1A8 LYS 90 HA -0.01 0.14 0.92 -0.75 4.32 4.61 2jw1A8 LYS 90 HB2 -0.01 0.01 0.12 -0.04 1.87 1.96 2jw1A8 LYS 90 HB3 0.01 0.14 0.33 -0.04 1.79 2.24 2jw1A8 LYS 90 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 2jw1A8 LYS 90 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2jw1A8 LYS 90 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 2jw1A8 LYS 90 HD3 0.05 -0.02 -0.44 -0.04 1.68 1.23 2jw1A8 LYS 90 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 2jw1A8 LYS 90 HE3 0.03 -0.03 -0.11 -0.04 2.99 2.84 2jw1A8 GLU 91 H 0.00 0.29 0.08 -0.55 8.60 8.43 2jw1A8 GLU 91 HA 0.14 0.23 0.87 -0.75 4.29 4.78 2jw1A8 GLU 91 HB2 -0.41 -0.05 -0.00 -0.04 2.09 1.59 2jw1A8 GLU 91 HB3 -0.11 -0.06 -0.34 -0.04 1.99 1.44 2jw1A8 GLU 91 HG2 -0.17 0.09 -0.26 -0.04 2.34 1.96 2jw1A8 GLU 91 HG3 -0.31 -0.02 -0.12 -0.04 2.34 1.85 2jw1A8 VAL 92 H 0.43 0.11 0.02 -0.55 8.24 8.25 2jw1A8 VAL 92 HA 0.12 0.17 0.60 -0.75 4.13 4.26 2jw1A8 VAL 92 HB 0.09 0.06 0.09 -0.04 2.12 2.32 2jw1A8 VAL 92 HG13 0.09 0.07 0.03 -0.04 0.97 1.12 2jw1A8 VAL 92 HG23 0.14 -0.07 -0.11 -0.04 0.95 0.87 2jw1A8 ASP 93 H 0.10 0.25 0.20 -0.55 8.40 8.39 2jw1A8 ASP 93 HA 0.19 0.13 0.94 -0.75 4.63 5.14 2jw1A8 ASP 93 HB2 0.06 0.08 0.00 -0.04 2.71 2.81 2jw1A8 ASP 93 HB3 0.05 0.03 0.13 -0.04 2.70 2.87 2jw1A8 GLY 94 H 0.11 0.32 0.04 -0.55 8.43 8.36 2jw1A8 GLY 94 HA2 0.03 0.05 0.36 -0.51 4.01 3.95 2jw1A8 GLY 94 HA3 0.03 0.29 0.87 -0.51 4.01 4.69 2jw1A8 CYS 95 H 0.03 0.13 -0.50 -0.55 8.50 7.61 2jw1A8 CYS 95 HA -0.13 0.21 0.54 -0.75 4.58 4.43 2jw1A8 CYS 95 HB2 -0.16 0.09 -0.03 -0.04 2.97 2.83 2jw1A8 CYS 95 HB3 -0.57 -0.03 -0.04 -0.04 2.97 2.28 2jw1A8 PHE 96 H 0.10 0.12 -0.12 -0.55 8.34 7.88 2jw1A8 PHE 96 HA 0.01 0.19 0.68 -0.75 4.62 4.75 2jw1A8 PHE 96 HB2 0.00 0.06 -0.00 -0.04 3.15 3.17 2jw1A8 PHE 96 HB3 -0.00 0.02 -0.18 -0.04 3.06 2.85 2jw1A8 PHE 96 HD2 0.01 0.09 -0.02 -0.04 7.28 7.32 2jw1A8 PHE 96 HE2 0.02 -0.07 -0.01 -0.04 7.38 7.28 2jw1A8 PHE 96 HZ 0.04 -0.01 -0.17 -0.04 7.32 7.14 2jw1A8 MET 97 H 0.02 0.27 -1.19 -0.55 8.47 7.03 2jw1A8 MET 97 HA 0.03 0.20 0.22 -0.75 4.52 4.21 2jw1A8 MET 97 HB2 0.05 -0.09 -0.06 -0.04 2.15 2.01 2jw1A8 MET 97 HB3 0.03 -0.05 0.21 -0.04 2.03 2.17 2jw1A8 MET 97 HG2 0.01 0.14 0.02 -0.04 2.63 2.75 2jw1A8 MET 97 HG3 0.01 0.04 -0.18 -0.04 2.56 2.39 2jw1A8 MET 97 HE3 -0.00 0.02 0.00 -0.04 2.10 2.08 2jw1A8 ASP 98 H 0.03 0.05 0.24 -0.55 8.40 8.18 2jw1A8 ASP 98 HA 0.04 0.24 0.98 -0.75 4.63 5.13 2jw1A8 ASP 98 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 2jw1A8 ASP 98 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 2jw1A8 ALA 99 H 0.03 0.02 0.25 -0.55 8.40 8.15 2jw1A8 ALA 99 HA 0.00 0.12 0.26 -0.75 4.34 3.97 2jw1A8 ALA 99 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2jw1A8 GLN 100 H 0.05 -0.02 -0.11 -0.55 8.47 7.84 2jw1A8 GLN 100 HA 0.06 0.38 0.42 -0.75 4.36 4.46 2jw1A8 GLN 100 HB2 0.16 0.05 -0.04 -0.04 2.15 2.28 2jw1A8 GLN 100 HB3 0.12 -0.06 0.07 -0.04 2.02 2.12 2jw1A8 GLN 100 HG2 0.06 0.41 -0.06 -0.04 2.40 2.77 2jw1A8 GLN 100 HG3 0.05 -0.23 -0.15 -0.04 2.39 2.02 2jw1A8 GLN 100 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.87 2jw1A8 GLN 100 HE22 0.03 0.08 -0.11 -0.04 7.69 7.65 2jw1A8 LYS 101 H 0.09 0.41 -0.32 -0.55 8.42 8.05 2jw1A8 LYS 101 HA -0.06 0.02 0.48 -0.75 4.32 4.00 2jw1A8 LYS 101 HB2 0.11 -0.01 -0.03 -0.04 1.87 1.89 2jw1A8 LYS 101 HB3 0.03 0.17 0.05 -0.04 1.79 2.00 2jw1A8 LYS 101 HG2 -0.04 0.00 -0.22 -0.04 1.46 1.16 2jw1A8 LYS 101 HG3 -0.12 -0.04 -0.01 -0.04 1.46 1.25 2jw1A8 LYS 101 HD2 0.05 -0.06 0.01 -0.04 1.69 1.65 2jw1A8 LYS 101 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 2jw1A8 LYS 101 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 2jw1A8 LYS 101 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 2jw1A8 ILE 102 H -0.00 0.61 -0.04 -0.55 8.25 8.26 2jw1A8 ILE 102 HA -0.04 0.02 0.48 -0.75 4.18 3.89 2jw1A8 ILE 102 HB -0.04 0.12 0.15 -0.04 1.89 2.08 2jw1A8 ILE 102 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 2jw1A8 ILE 102 HG13 -0.01 0.27 0.14 -0.04 1.21 1.57 2jw1A8 ILE 102 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.73 2jw1A8 ILE 102 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 2jw1A8 ALA 103 H -0.04 0.62 -0.32 -0.55 8.40 8.11 2jw1A8 ALA 103 HA -0.17 0.06 0.41 -0.75 4.34 3.88 2jw1A8 ALA 103 HB3 0.01 0.08 0.01 -0.04 1.41 1.47 2jw1A8 ILE 104 H -0.07 0.40 -0.46 -0.55 8.25 7.57 2jw1A8 ILE 104 HA -0.26 0.01 0.39 -0.75 4.18 3.57 2jw1A8 ILE 104 HB -0.18 0.14 0.24 -0.04 1.89 2.06 2jw1A8 ILE 104 HG12 -0.20 -0.05 -0.02 -0.04 1.49 1.19 2jw1A8 ILE 104 HG13 -0.03 0.30 0.07 -0.04 1.21 1.51 2jw1A8 ILE 104 HG23 -0.39 -0.03 -0.14 -0.04 0.93 0.33 2jw1A8 ILE 104 HD13 -0.13 -0.04 -0.07 -0.04 0.88 0.60 2jw1A8 ASP 105 H -0.08 0.70 -0.03 -0.55 8.40 8.44 2jw1A8 ASP 105 HA 0.03 -0.00 0.49 -0.75 4.63 4.39 2jw1A8 ASP 105 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 2jw1A8 ASP 105 HB3 -0.04 0.12 0.14 -0.04 2.70 2.88 2jw1A8 LYS 106 H -0.08 0.74 -0.18 -0.55 8.42 8.35 2jw1A8 LYS 106 HA -0.01 0.01 0.40 -0.75 4.32 3.97 2jw1A8 LYS 106 HB2 -0.26 0.23 0.17 -0.04 1.87 1.98 2jw1A8 LYS 106 HB3 -0.46 -0.08 -0.06 -0.04 1.79 1.15 2jw1A8 LYS 106 HG2 -0.25 -0.07 -0.02 -0.04 1.46 1.07 2jw1A8 LYS 106 HG3 -0.16 0.07 0.01 -0.04 1.46 1.35 2jw1A8 LYS 106 HD2 -0.27 -0.06 -0.38 -0.04 1.69 0.95 2jw1A8 LYS 106 HD3 -0.76 -0.01 -0.11 -0.04 1.68 0.76 2jw1A8 LYS 106 HE2 -0.25 -0.08 -0.03 -0.04 2.99 2.58 2jw1A8 LYS 106 HE3 -0.15 -0.06 -0.08 -0.04 2.99 2.66 2jw1A8 LEU 107 H 0.03 0.60 -0.15 -0.55 8.37 8.31 2jw1A8 LEU 107 HA 0.20 0.01 0.31 -0.75 4.35 4.11 2jw1A8 LEU 107 HB2 0.04 -0.05 0.03 -0.04 1.64 1.62 2jw1A8 LEU 107 HB3 -0.04 0.22 0.18 -0.04 1.64 1.96 2jw1A8 LEU 107 HG -0.81 0.10 -0.09 -0.04 1.64 0.80 2jw1A8 LEU 107 HD13 0.10 -0.03 -0.23 -0.04 0.93 0.72 2jw1A8 LEU 107 HD23 -0.43 -0.03 -0.06 -0.04 0.89 0.33 2jw1A8 PHE 108 H -0.09 0.77 -0.10 -0.55 8.34 8.37 2jw1A8 PHE 108 HA -0.14 -0.00 0.33 -0.75 4.62 4.06 2jw1A8 PHE 108 HB2 -0.16 0.14 0.14 -0.04 3.15 3.24 2jw1A8 PHE 108 HB3 -0.22 -0.04 -0.00 -0.04 3.06 2.76 2jw1A8 PHE 108 HD2 -0.53 0.00 -0.09 -0.04 7.28 6.63 2jw1A8 PHE 108 HE2 -0.61 -0.04 -0.12 -0.04 7.38 6.57 2jw1A8 PHE 108 HZ -0.37 -0.00 -0.12 -0.04 7.32 6.79 2jw1A8 SER 109 H 0.13 0.59 -0.20 -0.55 8.46 8.44 2jw1A8 SER 109 HA 0.11 0.02 0.51 -0.75 4.49 4.39 2jw1A8 SER 109 HB2 0.06 -0.06 0.03 -0.04 3.95 3.95 2jw1A8 SER 109 HB3 0.07 -0.00 0.10 -0.04 3.93 4.06 2jw1A8 MET 110 H 0.15 0.35 -0.53 -0.55 8.47 7.90 2jw1A8 MET 110 HA 0.11 0.03 0.26 -0.75 4.52 4.16 2jw1A8 MET 110 HB2 0.15 0.37 0.18 -0.04 2.15 2.82 2jw1A8 MET 110 HB3 0.10 -0.09 -0.15 -0.04 2.03 1.84 2jw1A8 MET 110 HG2 0.14 -0.07 -0.05 -0.04 2.63 2.60 2jw1A8 MET 110 HG3 0.23 0.50 0.04 -0.04 2.56 3.28 2jw1A8 MET 110 HE3 -0.02 -0.02 -0.07 -0.04 2.10 1.94 2jw1A8 LEU 111 H 0.26 0.39 -0.12 -0.55 8.37 8.36 2jw1A8 LEU 111 HA 0.18 0.06 0.46 -0.75 4.35 4.30 2jw1A8 LEU 111 HB2 0.39 0.10 0.07 -0.04 1.64 2.16 2jw1A8 LEU 111 HB3 0.14 -0.02 -0.04 -0.04 1.64 1.68 2jw1A8 LEU 111 HG 1.24 -0.06 -0.08 -0.04 1.64 2.70 2jw1A8 LEU 111 HD13 0.45 -0.03 -0.07 -0.04 0.93 1.25 2jw1A8 LEU 111 HD23 0.56 0.04 0.04 -0.04 0.89 1.49 2jw1A8 LYS 112 H 0.17 0.34 -0.32 -0.55 8.42 8.05 2jw1A8 LYS 112 HA -0.00 -0.16 0.29 -0.75 4.32 3.70 2jw1A8 LYS 112 HB2 0.09 0.14 0.11 -0.04 1.87 2.17 2jw1A8 LYS 112 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 2jw1A8 LYS 112 HG2 0.06 0.01 -0.03 -0.04 1.46 1.46 2jw1A8 LYS 112 HG3 0.24 0.21 0.20 -0.04 1.46 2.07 2jw1A8 LYS 112 HD2 0.09 0.01 0.02 -0.04 1.69 1.77 2jw1A8 LYS 112 HD3 0.05 -0.06 0.08 -0.04 1.68 1.71 2jw1A8 LYS 112 HE2 0.17 -0.64 0.28 -0.04 2.99 2.75 2jw1A8 LYS 112 HE3 0.30 0.13 0.06 -0.04 2.99 3.44 2jw1A8 ASP 113 H 0.08 0.34 -0.48 -0.55 8.40 7.78 2jw1A8 ASP 113 HA 0.03 0.03 0.62 -0.75 4.63 4.56 2jw1A8 ASP 113 HB2 0.05 0.02 0.05 -0.04 2.71 2.79 2jw1A8 ASP 113 HB3 0.06 0.11 0.04 -0.04 2.70 2.88 2jw1A8 GLY 114 H 0.05 0.21 -0.46 -0.55 8.43 7.69 2jw1A8 GLY 114 HA2 0.03 0.09 0.06 -0.51 4.01 3.68 2jw1A8 GLY 114 HA3 0.05 0.09 0.78 -0.51 4.01 4.42 2jw1A8 VAL 115 H 0.12 0.65 0.34 -0.55 8.24 8.80 2jw1A8 VAL 115 HA 0.09 0.26 0.95 -0.75 4.13 4.68 2jw1A8 VAL 115 HB 0.20 -0.05 -0.11 -0.04 2.12 2.12 2jw1A8 VAL 115 HG13 0.27 -0.03 -0.20 -0.04 0.97 0.98 2jw1A8 VAL 115 HG23 0.06 -0.01 -0.34 -0.04 0.95 0.62 2jw1A8 VAL 116 H 0.06 0.80 0.42 -0.55 8.24 8.98 2jw1A8 VAL 116 HA 0.13 0.07 1.15 -0.75 4.13 4.73 2jw1A8 VAL 116 HB 0.07 0.10 0.10 -0.04 2.12 2.35 2jw1A8 VAL 116 HG13 0.02 -0.01 0.06 -0.04 0.97 1.00 2jw1A8 VAL 116 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 2jw1A8 LEU 117 H 0.01 0.14 0.21 -0.55 8.37 8.17 2jw1A8 LEU 117 HA -0.12 0.54 0.90 -0.75 4.35 4.91 2jw1A8 LEU 117 HB2 -0.19 -0.01 0.21 -0.04 1.64 1.60 2jw1A8 LEU 117 HB3 -0.24 -0.05 0.07 -0.04 1.64 1.37 2jw1A8 LEU 117 HG -0.32 -0.05 -0.11 -0.04 1.64 1.12 2jw1A8 LEU 117 HD13 -0.11 0.02 -0.19 -0.04 0.93 0.61 2jw1A8 LEU 117 HD23 -0.59 -0.01 -0.03 -0.04 0.89 0.22 2jw1A8 LYS 118 H -0.11 0.50 0.39 -0.55 8.42 8.64 2jw1A8 LYS 118 HA -0.09 -0.01 0.42 -0.75 4.32 3.89 2jw1A8 LYS 118 HB2 -0.05 0.01 -0.56 -0.04 1.87 1.24 2jw1A8 LYS 118 HB3 -0.05 0.00 -0.09 -0.04 1.79 1.61 2jw1A8 LYS 118 HG2 -0.06 -0.07 0.16 -0.04 1.46 1.45 2jw1A8 LYS 118 HG3 -0.07 0.24 0.33 -0.04 1.46 1.92 2jw1A8 LYS 118 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2jw1A8 LYS 118 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 2jw1A8 LYS 118 HE2 -0.03 0.00 0.05 -0.04 2.99 2.97 2jw1A8 LYS 118 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2jw1A8 GLY 119 H -0.06 0.25 0.12 -0.55 8.43 8.19 2jw1A8 GLY 119 HA2 -0.05 0.17 0.57 -0.51 4.01 4.19 2jw1A8 GLY 119 HA3 -0.06 -0.01 0.24 -0.51 4.01 3.67 2jw1A8 ASN 120 H -0.04 0.13 0.09 -0.55 8.53 8.17 2jw1A8 ASN 120 HA -0.03 0.11 0.46 -0.75 4.76 4.55 2jw1A8 ASN 120 HB2 -0.02 -0.03 0.13 -0.04 2.88 2.92 2jw1A8 ASN 120 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 2jw1A8 ASN 120 HD21 -0.02 0.03 0.03 -0.04 7.03 7.04 2jw1A8 ASN 120 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 2jw1A8 LYS 121 H -0.03 0.08 -0.12 -0.55 8.42 7.80 2jw1A8 LYS 121 HA -0.03 0.14 0.51 -0.75 4.32 4.19 2jw1A8 LYS 121 HB2 -0.02 0.11 -0.16 -0.04 1.87 1.77 2jw1A8 LYS 121 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2jw1A8 LYS 121 HG2 -0.02 -0.04 -0.21 -0.04 1.46 1.15 2jw1A8 LYS 121 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 2jw1A8 LYS 121 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2jw1A8 LYS 121 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2jw1A8 LYS 121 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 2jw1A8 LYS 121 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2jw1A8 ILE 122 H -0.04 0.36 0.11 -0.55 8.25 8.12 2jw1A8 ILE 122 HA -0.04 0.07 0.64 -0.75 4.18 4.10 2jw1A8 ILE 122 HB -0.06 -0.00 -0.29 -0.04 1.89 1.51 2jw1A8 ILE 122 HG12 -0.09 0.08 -0.20 -0.04 1.49 1.24 2jw1A8 ILE 122 HG13 -0.08 -0.03 -0.13 -0.04 1.21 0.93 2jw1A8 ILE 122 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.67 2jw1A8 ILE 122 HD13 -0.05 0.01 0.07 -0.04 0.88 0.87 2jw1A8 ASN 123 H -0.05 0.09 0.02 -0.55 8.53 8.05 2jw1A8 ASN 123 HA -0.05 0.27 0.98 -0.75 4.76 5.21 2jw1A8 ASN 123 HB2 -0.03 -0.08 0.19 -0.04 2.88 2.91 2jw1A8 ASN 123 HB3 -0.03 0.07 0.12 -0.04 2.79 2.91 2jw1A8 ASN 123 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 2jw1A8 ASN 123 HD22 -0.02 0.05 -0.12 -0.04 7.74 7.61 2jw1A8 ASP 124 H -0.04 0.12 0.08 -0.55 8.40 8.02 2jw1A8 ASP 124 HA -0.07 0.19 0.57 -0.75 4.63 4.57 2jw1A8 ASP 124 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.83 2jw1A8 ASP 124 HB3 0.00 0.04 0.21 -0.04 2.70 2.90 2jw1A8 THR 125 H -0.12 0.54 -0.44 -0.55 8.28 7.70 2jw1A8 THR 125 HA -0.22 0.12 0.68 -0.75 4.39 4.22 2jw1A8 THR 125 HB -0.09 -0.15 -0.09 -0.04 4.32 3.95 2jw1A8 THR 125 HG23 -0.10 0.06 -0.01 -0.04 1.22 1.13 2jw1A8 ILE 126 H -0.36 0.36 0.23 -0.55 8.25 7.92 2jw1A8 ILE 126 HA -0.28 0.14 0.72 -0.75 4.18 4.00 2jw1A8 ILE 126 HB -0.51 -0.07 0.09 -0.04 1.89 1.36 2jw1A8 ILE 126 HG12 -0.55 0.05 -0.16 -0.04 1.49 0.80 2jw1A8 ILE 126 HG13 -0.91 0.01 0.04 -0.04 1.21 0.31 2jw1A8 ILE 126 HG23 -0.39 0.02 -0.05 -0.04 0.93 0.47 2jw1A8 ILE 126 HD13 -1.09 0.00 -0.02 -0.04 0.88 -0.27 2jw1A8 LEU 127 H -0.19 0.14 0.19 -0.55 8.37 7.96 2jw1A8 LEU 127 HA -0.15 0.11 1.11 -0.75 4.35 4.67 2jw1A8 LEU 127 HB2 -0.10 0.20 -0.20 -0.04 1.64 1.49 2jw1A8 LEU 127 HB3 -0.09 0.05 0.06 -0.04 1.64 1.61 2jw1A8 LEU 127 HG -0.12 -0.00 -0.45 -0.04 1.64 1.02 2jw1A8 LEU 127 HD13 -0.07 -0.03 -0.18 -0.04 0.93 0.61 2jw1A8 LEU 127 HD23 -0.09 0.05 -0.23 -0.04 0.89 0.58 2jw1A8 ILE 128 H -0.13 0.75 0.31 -0.55 8.25 8.63 2jw1A8 ILE 128 HA -0.09 0.17 0.66 -0.75 4.18 4.16 2jw1A8 ILE 128 HB -0.14 -0.15 -0.14 -0.04 1.89 1.42 2jw1A8 ILE 128 HG12 -0.23 0.06 -0.31 -0.04 1.49 0.97 2jw1A8 ILE 128 HG13 -0.23 -0.11 -0.48 -0.04 1.21 0.35 2jw1A8 ILE 128 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.61 2jw1A8 ILE 128 HD13 -0.29 0.00 -0.22 -0.04 0.88 0.33 2jw1A8 GLU 129 H -0.03 0.45 0.22 -0.55 8.60 8.69 2jw1A8 GLU 129 HA -0.07 0.05 1.17 -0.75 4.29 4.69 2jw1A8 GLU 129 HB2 -0.05 -0.10 -0.24 -0.04 2.09 1.66 2jw1A8 GLU 129 HB3 -0.03 0.29 0.03 -0.04 1.99 2.23 2jw1A8 GLU 129 HG2 -0.00 -0.03 -0.39 -0.04 2.34 1.87 2jw1A8 GLU 129 HG3 -0.02 -0.02 -0.45 -0.04 2.34 1.81 2jw1A8 LYS 130 H -0.03 0.63 0.37 -0.55 8.42 8.84 2jw1A8 LYS 130 HA 0.02 0.06 0.41 -0.75 4.32 4.05 2jw1A8 LYS 130 HB2 0.04 0.06 0.07 -0.04 1.87 2.01 2jw1A8 LYS 130 HB3 0.05 0.16 0.13 -0.04 1.79 2.10 2jw1A8 LYS 130 HG2 0.07 0.05 -0.17 -0.04 1.46 1.36 2jw1A8 LYS 130 HG3 0.02 -0.12 -0.15 -0.04 1.46 1.17 2jw1A8 LYS 130 HD2 0.09 -0.03 -0.13 -0.04 1.69 1.58 2jw1A8 LYS 130 HD3 0.05 0.00 -0.53 -0.04 1.68 1.15 2jw1A8 LYS 130 HE2 0.05 0.06 -0.12 -0.04 2.99 2.94 2jw1A8 LYS 130 HE3 0.07 0.02 -0.08 -0.04 2.99 2.97 2jw1A8 ASP 131 H 0.03 0.29 0.15 -0.55 8.40 8.31 2jw1A8 ASP 131 HA 0.02 0.07 0.34 -0.75 4.63 4.31 2jw1A8 ASP 131 HB2 0.02 0.25 0.45 -0.04 2.71 3.39 2jw1A8 ASP 131 HB3 0.02 -0.02 0.20 -0.04 2.70 2.87 2jw1A8 GLY 132 H 0.01 0.01 -0.31 -0.55 8.43 7.59 2jw1A8 GLY 132 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 2jw1A8 GLY 132 HA3 0.00 0.20 0.72 -0.51 4.01 4.43 2jw1A8 GLU 133 H -0.01 0.19 -0.28 -0.55 8.60 7.95 2jw1A8 GLU 133 HA -0.02 0.12 0.56 -0.75 4.29 4.20 2jw1A8 GLU 133 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.10 2jw1A8 GLU 133 HB3 -0.01 0.07 -0.30 -0.04 1.99 1.71 2jw1A8 GLU 133 HG2 -0.01 0.04 -0.12 -0.04 2.34 2.21 2jw1A8 GLU 133 HG3 -0.04 0.03 -0.54 -0.04 2.34 1.74 2jw1A8 VAL 134 H -0.04 0.16 0.12 -0.55 8.24 7.93 2jw1A8 VAL 134 HA -0.08 0.12 0.94 -0.75 4.13 4.35 2jw1A8 VAL 134 HB -0.06 0.05 0.02 -0.04 2.12 2.10 2jw1A8 VAL 134 HG13 -0.05 -0.02 0.08 -0.04 0.97 0.93 2jw1A8 VAL 134 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.78 2jw1A8 LYS 135 H -0.18 0.49 0.52 -0.55 8.42 8.69 2jw1A8 LYS 135 HA -0.23 0.05 0.96 -0.75 4.32 4.35 2jw1A8 LYS 135 HB2 -0.92 -0.09 0.17 -0.04 1.87 0.99 2jw1A8 LYS 135 HB3 -0.20 0.06 -0.06 -0.04 1.79 1.55 2jw1A8 LYS 135 HG2 -0.41 0.07 0.02 -0.04 1.46 1.09 2jw1A8 LYS 135 HG3 -0.69 -0.00 -0.06 -0.04 1.46 0.67 2jw1A8 LYS 135 HD2 -0.11 0.06 -0.03 -0.04 1.69 1.57 2jw1A8 LYS 135 HD3 -0.08 -0.05 0.11 -0.04 1.68 1.61 2jw1A8 LYS 135 HE2 0.01 -0.14 -0.08 -0.04 2.99 2.75 2jw1A8 LYS 135 HE3 0.01 0.25 0.09 -0.04 2.99 3.29 2jw1A8 LEU 136 H -0.20 0.46 0.45 -0.55 8.37 8.54 2jw1A8 LEU 136 HA -0.16 0.38 1.04 -0.75 4.35 4.85 2jw1A8 LEU 136 HB2 -0.30 -0.07 -0.18 -0.04 1.64 1.05 2jw1A8 LEU 136 HB3 -0.14 -0.07 -0.00 -0.04 1.64 1.39 2jw1A8 LEU 136 HG -0.05 0.01 0.11 -0.04 1.64 1.67 2jw1A8 LEU 136 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 2jw1A8 LEU 136 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2jw1A8 LYS 137 H -0.07 0.56 0.42 -0.55 8.42 8.78 2jw1A8 LYS 137 HA -0.14 -0.10 0.72 -0.75 4.32 4.05 2jw1A8 LYS 137 HB2 -0.04 0.07 -0.15 -0.04 1.87 1.71 2jw1A8 LYS 137 HB3 -0.09 0.15 0.12 -0.04 1.79 1.94 2jw1A8 LYS 137 HG2 -0.08 0.07 -0.44 -0.04 1.46 0.97 2jw1A8 LYS 137 HG3 -0.04 -0.03 -0.50 -0.04 1.46 0.84 2jw1A8 LYS 137 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 2jw1A8 LYS 137 HD3 -0.02 -0.04 -0.22 -0.04 1.68 1.35 2jw1A8 LYS 137 HE2 0.01 -0.05 -0.22 -0.04 2.99 2.68 2jw1A8 LYS 137 HE3 -0.02 0.36 -0.17 -0.04 2.99 3.12 2jw1A8 LEU 138 H -0.20 0.85 0.25 -0.55 8.37 8.73 2jw1A8 LEU 138 HA -0.01 0.23 0.77 -0.75 4.35 4.59 2jw1A8 LEU 138 HB2 -0.49 -0.06 0.21 -0.04 1.64 1.25 2jw1A8 LEU 138 HB3 -0.21 -0.05 0.05 -0.04 1.64 1.38 2jw1A8 LEU 138 HG -0.51 -0.01 -0.07 -0.04 1.64 1.01 2jw1A8 LEU 138 HD13 -0.34 0.04 -0.21 -0.04 0.93 0.39 2jw1A8 LEU 138 HD23 -0.47 -0.04 -0.30 -0.04 0.89 0.05 2jw1A8 ILE 139 H 0.13 0.82 0.21 -0.55 8.25 8.87 2jw1A8 ILE 139 HA 0.15 -0.05 0.47 -0.75 4.18 4.00 2jw1A8 ILE 139 HB -0.01 0.16 0.41 -0.04 1.89 2.42 2jw1A8 ILE 139 HG12 0.36 -0.02 0.05 -0.04 1.49 1.83 2jw1A8 ILE 139 HG13 0.11 -0.17 -0.67 -0.04 1.21 0.45 2jw1A8 ILE 139 HG23 0.08 -0.05 0.10 -0.04 0.93 1.02 2jw1A8 ILE 139 HD13 0.02 -0.01 0.10 -0.04 0.88 0.95 2jw1A8 ARG 140 H 0.03 0.11 0.13 -0.55 8.46 8.17 2jw1A8 ARG 140 HA 0.02 0.14 0.14 -0.75 4.34 3.88 2jw1A8 ARG 140 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.89 2jw1A8 ARG 140 HB3 0.00 0.04 0.07 -0.04 1.80 1.88 2jw1A8 ARG 140 HG2 0.03 0.06 -0.11 -0.04 1.67 1.62 2jw1A8 ARG 140 HG3 -0.01 -0.09 0.01 -0.04 1.67 1.54 2jw1A8 ARG 140 HD2 -0.01 0.03 0.00 -0.04 3.22 3.21 2jw1A8 ARG 140 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.19 2jw1A8 GLY 141 H 0.00 0.05 -0.27 -0.55 8.43 7.67 2jw1A8 GLY 141 HA2 -0.00 0.18 0.77 -0.51 4.01 4.45 2jw1A8 GLY 141 HA3 -0.00 -0.01 0.22 -0.51 4.01 3.71 2jw1A8 ILE 142 H -0.01 0.27 0.07 -0.55 8.25 8.03 2jw1A8 ILE 142 HA -0.03 0.19 0.62 -0.75 4.18 4.21 2jw1A8 ILE 142 HB -0.01 0.01 0.07 -0.04 1.89 1.92 2jw1A8 ILE 142 HG12 -0.04 0.06 -0.23 -0.04 1.49 1.23 2jw1A8 ILE 142 HG13 -0.02 0.05 -0.28 -0.04 1.21 0.92 2jw1A8 ILE 142 HG23 -0.03 -0.03 0.07 -0.04 0.93 0.90 2jw1A8 ILE 142 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71