============================================================================= 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 -2.342 0.932 6.682 -99.200 -91.000 TRP6 9 1.020 -3.675 -0.552 7.933 -99.200 -91.000 HIS 10 0.900 5.469 -1.871 10.173 -99.200 -91.000 TYR 18 0.840 6.270 -6.219 -6.584 -99.200 -91.000 PHE 19 1.000 9.524 -13.367 -1.836 -99.200 -91.000 TRP 27 1.040 0.005 2.551 1.850 -99.200 -91.000 TRP6 27 1.020 0.435 1.739 -0.314 -99.200 -91.000 PHE 29 1.000 -3.958 2.528 2.281 -99.200 -91.000 TYR 39 0.840 4.917 7.677 6.738 -99.200 -91.000 TYR 49 0.840 -7.382 8.845 -2.083 -99.200 -91.000 PHE 51 1.000 -10.409 4.253 -4.161 -99.200 -91.000 PHE 56 1.000 -4.857 2.619 -2.747 -99.200 -91.000 PHE 60 1.000 2.763 6.426 -4.418 -99.200 -91.000 PHE 69 1.000 14.667 3.880 -0.912 -99.200 -91.000 PHE 81 1.000 6.214 4.240 -4.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jw1A12 SER 28 HA 0.02 0.03 0.19 -0.75 4.49 3.98 2jw1A12 SER 28 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 2jw1A12 SER 28 HB3 0.02 0.05 0.07 -0.04 3.93 4.02 2jw1A12 SER 29 H 0.03 0.16 0.07 -0.55 8.46 8.18 2jw1A12 SER 29 HA 0.04 -0.01 0.28 -0.75 4.49 4.05 2jw1A12 SER 29 HB2 0.03 0.01 -0.05 -0.04 3.95 3.90 2jw1A12 SER 29 HB3 0.04 0.26 0.22 -0.04 3.93 4.41 2jw1A12 SER 30 H 0.04 0.12 -0.22 -0.55 8.46 7.85 2jw1A12 SER 30 HA 0.06 0.08 0.90 -0.75 4.49 4.77 2jw1A12 SER 30 HB2 0.04 0.00 -0.03 -0.04 3.95 3.93 2jw1A12 SER 30 HB3 0.05 0.17 -0.13 -0.04 3.93 3.97 2jw1A12 ASN 31 H 0.07 0.08 0.01 -0.55 8.53 8.15 2jw1A12 ASN 31 HA 0.04 0.08 0.29 -0.75 4.76 4.42 2jw1A12 ASN 31 HB2 0.03 0.26 0.06 -0.04 2.88 3.20 2jw1A12 ASN 31 HB3 0.04 -0.02 -0.18 -0.04 2.79 2.60 2jw1A12 ASN 31 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 2jw1A12 ASN 31 HD22 0.02 0.00 -0.13 -0.04 7.74 7.59 2jw1A12 SER 32 H 0.09 0.11 0.02 -0.55 8.46 8.13 2jw1A12 SER 32 HA 0.15 0.11 0.40 -0.75 4.49 4.39 2jw1A12 SER 32 HB2 0.16 -0.23 0.23 -0.04 3.95 4.06 2jw1A12 SER 32 HB3 0.12 0.20 0.12 -0.04 3.93 4.32 2jw1A12 GLU 33 H 0.12 0.11 0.20 -0.55 8.60 8.48 2jw1A12 GLU 33 HA 0.13 0.01 0.26 -0.75 4.29 3.94 2jw1A12 GLU 33 HB2 0.03 0.09 -0.14 -0.04 2.09 2.03 2jw1A12 GLU 33 HB3 0.04 -0.02 0.15 -0.04 1.99 2.12 2jw1A12 GLU 33 HG2 0.05 0.29 0.05 -0.04 2.34 2.69 2jw1A12 GLU 33 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 2jw1A12 LYS 34 H 0.11 -0.04 -0.41 -0.55 8.42 7.52 2jw1A12 LYS 34 HA -0.22 0.15 0.60 -0.75 4.32 4.10 2jw1A12 LYS 34 HB2 0.06 0.03 -0.07 -0.04 1.87 1.85 2jw1A12 LYS 34 HB3 -0.03 -0.10 0.10 -0.04 1.79 1.72 2jw1A12 LYS 34 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.34 2jw1A12 LYS 34 HG3 -1.19 0.04 -0.14 -0.04 1.46 0.13 2jw1A12 LYS 34 HD2 -0.21 0.05 0.00 -0.04 1.69 1.49 2jw1A12 LYS 34 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.57 2jw1A12 LYS 34 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2jw1A12 LYS 34 HE3 -0.37 0.01 -0.02 -0.04 2.99 2.57 2jw1A12 GLU 35 H -0.33 0.18 0.14 -0.55 8.60 8.05 2jw1A12 GLU 35 HA -0.19 0.09 0.36 -0.75 4.29 3.79 2jw1A12 GLU 35 HB2 -0.17 -0.01 0.20 -0.04 2.09 2.07 2jw1A12 GLU 35 HB3 -0.19 -0.02 -0.01 -0.04 1.99 1.74 2jw1A12 GLU 35 HG2 -0.05 0.01 -0.08 -0.04 2.34 2.18 2jw1A12 GLU 35 HG3 -0.09 0.07 0.06 -0.04 2.34 2.35 2jw1A12 TRP 36 H -0.01 0.73 0.42 -0.55 7.97 8.56 2jw1A12 TRP 36 HA 0.05 0.13 0.93 -0.75 4.62 4.97 2jw1A12 TRP 36 HB2 0.09 0.01 0.21 -0.04 3.23 3.51 2jw1A12 TRP 36 HB3 -0.01 -0.09 0.01 -0.04 3.23 3.10 2jw1A12 TRP 36 HD1 0.34 -0.06 -0.16 -0.04 7.22 7.31 2jw1A12 TRP 36 HE1 0.43 -0.08 -0.01 -0.04 10.20 10.50 2jw1A12 TRP 36 HE3 0.04 0.00 -0.03 -0.04 7.59 7.56 2jw1A12 TRP 36 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 2jw1A12 TRP 36 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.12 2jw1A12 TRP 36 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 2jw1A12 HIS 37 H 0.35 0.17 0.08 -0.55 8.41 8.46 2jw1A12 HIS 37 HA 0.13 0.25 0.86 -0.75 4.63 5.12 2jw1A12 HIS 37 HB2 0.10 -0.12 0.17 -0.04 3.26 3.37 2jw1A12 HIS 37 HB3 0.08 0.12 -0.01 -0.04 3.20 3.35 2jw1A12 HIS 37 HD2 0.06 0.02 -0.03 -0.04 6.97 6.98 2jw1A12 HIS 37 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 2jw1A12 ILE 38 H 0.18 0.55 0.34 -0.55 8.25 8.77 2jw1A12 ILE 38 HA 0.11 0.29 0.66 -0.75 4.18 4.49 2jw1A12 ILE 38 HB 0.16 -0.08 0.14 -0.04 1.89 2.06 2jw1A12 ILE 38 HG12 0.38 -0.01 -0.05 -0.04 1.49 1.77 2jw1A12 ILE 38 HG13 0.29 0.12 0.05 -0.04 1.21 1.63 2jw1A12 ILE 38 HG23 0.14 0.00 -0.10 -0.04 0.93 0.93 2jw1A12 ILE 38 HD13 0.41 -0.04 -0.14 -0.04 0.88 1.07 2jw1A12 VAL 39 H 0.05 0.72 0.40 -0.55 8.24 8.87 2jw1A12 VAL 39 HA 0.09 0.26 0.83 -0.75 4.13 4.56 2jw1A12 VAL 39 HB 0.03 -0.13 -0.04 -0.04 2.12 1.94 2jw1A12 VAL 39 HG13 0.07 0.02 -0.23 -0.04 0.97 0.78 2jw1A12 VAL 39 HG23 0.07 0.03 -0.36 -0.04 0.95 0.65 2jw1A12 PRO 40 HA 0.02 0.09 0.78 -0.51 4.44 4.82 2jw1A12 PRO 40 HB2 0.24 -0.00 -0.29 -0.04 2.28 2.18 2jw1A12 PRO 40 HB3 0.17 0.09 -0.08 -0.04 2.02 2.16 2jw1A12 PRO 40 HG2 0.22 0.09 0.05 -0.04 2.03 2.36 2jw1A12 PRO 40 HG3 0.14 0.03 0.03 -0.04 2.03 2.18 2jw1A12 PRO 40 HD2 0.15 0.10 0.19 -0.04 3.68 4.08 2jw1A12 PRO 40 HD3 0.11 0.22 0.23 -0.04 3.65 4.17 2jw1A12 VAL 41 H -0.13 0.56 -0.14 -0.55 8.24 7.98 2jw1A12 VAL 41 HA 0.04 0.20 0.68 -0.75 4.13 4.30 2jw1A12 VAL 41 HB -0.14 -0.19 -0.16 -0.04 2.12 1.59 2jw1A12 VAL 41 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.72 2jw1A12 VAL 41 HG23 -0.05 -0.01 -0.38 -0.04 0.95 0.47 2jw1A12 SER 42 H -0.26 0.17 0.22 -0.55 8.46 8.05 2jw1A12 SER 42 HA -0.26 0.20 0.50 -0.75 4.49 4.18 2jw1A12 SER 42 HB2 -0.09 -0.08 0.16 -0.04 3.95 3.90 2jw1A12 SER 42 HB3 -0.14 0.16 0.17 -0.04 3.93 4.08 2jw1A12 LYS 43 H -0.23 0.21 0.19 -0.55 8.42 8.03 2jw1A12 LYS 43 HA -0.53 0.16 0.39 -0.75 4.32 3.59 2jw1A12 LYS 43 HB2 0.07 0.04 0.06 -0.04 1.87 2.00 2jw1A12 LYS 43 HB3 0.05 0.07 0.14 -0.04 1.79 2.01 2jw1A12 LYS 43 HG2 -0.06 -0.10 0.16 -0.04 1.46 1.42 2jw1A12 LYS 43 HG3 -0.01 0.03 -0.07 -0.04 1.46 1.37 2jw1A12 LYS 43 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2jw1A12 LYS 43 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 2jw1A12 LYS 43 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2jw1A12 LYS 43 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2jw1A12 ASP 44 H -0.06 0.06 -0.26 -0.55 8.40 7.59 2jw1A12 ASP 44 HA -0.04 0.13 0.36 -0.75 4.63 4.33 2jw1A12 ASP 44 HB2 0.03 -0.02 0.07 -0.04 2.71 2.74 2jw1A12 ASP 44 HB3 0.08 0.05 -0.07 -0.04 2.70 2.71 2jw1A12 TYR 45 H 0.01 0.27 -0.46 -0.55 8.29 7.56 2jw1A12 TYR 45 HA -0.04 0.17 0.82 -0.75 4.56 4.76 2jw1A12 TYR 45 HB2 -0.14 0.04 0.12 -0.04 3.06 3.04 2jw1A12 TYR 45 HB3 -0.04 -0.01 0.17 -0.04 2.98 3.06 2jw1A12 TYR 45 HD2 -0.08 -0.10 -0.06 -0.04 7.15 6.87 2jw1A12 TYR 45 HE2 -0.04 -0.01 -0.31 -0.04 6.85 6.46 2jw1A12 PHE 46 H -0.04 0.22 -0.30 -0.55 8.34 7.67 2jw1A12 PHE 46 HA 0.06 0.12 0.30 -0.75 4.62 4.34 2jw1A12 PHE 46 HB2 0.03 0.10 0.08 -0.04 3.15 3.33 2jw1A12 PHE 46 HB3 0.03 -0.01 0.04 -0.04 3.06 3.08 2jw1A12 PHE 46 HD2 0.03 -0.01 -0.03 -0.04 7.28 7.24 2jw1A12 PHE 46 HE2 0.02 0.04 -0.10 -0.04 7.38 7.30 2jw1A12 PHE 46 HZ 0.01 0.01 -0.06 -0.04 7.32 7.25 2jw1A12 SER 47 H 0.10 0.02 -0.87 -0.55 8.46 7.17 2jw1A12 SER 47 HA 0.08 0.13 0.44 -0.75 4.49 4.38 2jw1A12 SER 47 HB2 0.02 -0.17 -0.30 -0.04 3.95 3.46 2jw1A12 SER 47 HB3 0.04 -0.02 -0.08 -0.04 3.93 3.83 2jw1A12 ILE 48 H 0.10 0.51 -0.28 -0.55 8.25 8.04 2jw1A12 ILE 48 HA 0.04 -0.03 0.38 -0.75 4.18 3.82 2jw1A12 ILE 48 HB 0.11 0.08 0.05 -0.04 1.89 2.09 2jw1A12 ILE 48 HG12 0.03 -0.18 0.04 -0.04 1.49 1.34 2jw1A12 ILE 48 HG13 0.17 0.29 0.19 -0.04 1.21 1.81 2jw1A12 ILE 48 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.81 2jw1A12 ILE 48 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.90 2jw1A12 PRO 49 HA 0.05 0.05 0.23 -0.51 4.44 4.27 2jw1A12 PRO 49 HB2 0.07 -0.10 -0.03 -0.04 2.28 2.18 2jw1A12 PRO 49 HB3 0.10 0.04 0.12 -0.04 2.02 2.24 2jw1A12 PRO 49 HG2 0.13 0.00 -0.10 -0.04 2.03 2.02 2jw1A12 PRO 49 HG3 0.38 -0.02 -0.03 -0.04 2.03 2.32 2jw1A12 PRO 49 HD2 0.05 0.08 0.15 -0.04 3.68 3.92 2jw1A12 PRO 49 HD3 0.11 0.10 0.15 -0.04 3.65 3.96 2jw1A12 ASN 50 H 0.01 0.10 0.13 -0.55 8.53 8.22 2jw1A12 ASN 50 HA 0.02 0.08 0.40 -0.75 4.76 4.51 2jw1A12 ASN 50 HB2 -0.01 0.01 0.18 -0.04 2.88 3.02 2jw1A12 ASN 50 HB3 0.00 -0.11 0.17 -0.04 2.79 2.81 2jw1A12 ASN 50 HD21 0.00 -0.00 0.07 -0.04 7.03 7.06 2jw1A12 ASN 50 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 2jw1A12 ASP 51 H 0.06 -0.04 -0.33 -0.55 8.40 7.54 2jw1A12 ASP 51 HA 0.10 0.16 0.44 -0.75 4.63 4.58 2jw1A12 ASP 51 HB2 0.09 0.30 -0.02 -0.04 2.71 3.04 2jw1A12 ASP 51 HB3 0.10 -0.12 -0.07 -0.04 2.70 2.56 2jw1A12 LEU 52 H 0.11 0.29 0.11 -0.55 8.37 8.32 2jw1A12 LEU 52 HA 0.07 0.10 0.89 -0.75 4.35 4.66 2jw1A12 LEU 52 HB2 0.10 0.01 0.06 -0.04 1.64 1.77 2jw1A12 LEU 52 HB3 0.06 0.05 -0.12 -0.04 1.64 1.59 2jw1A12 LEU 52 HG 0.09 -0.03 -0.17 -0.04 1.64 1.49 2jw1A12 LEU 52 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.79 2jw1A12 LEU 52 HD23 0.18 0.00 -0.14 -0.04 0.89 0.89 2jw1A12 LEU 53 H -0.06 0.58 0.32 -0.55 8.37 8.66 2jw1A12 LEU 53 HA -0.13 0.18 0.96 -0.75 4.35 4.60 2jw1A12 LEU 53 HB2 -0.46 0.21 0.23 -0.04 1.64 1.59 2jw1A12 LEU 53 HB3 -0.42 -0.02 -0.04 -0.04 1.64 1.12 2jw1A12 LEU 53 HG -0.06 -0.04 -0.09 -0.04 1.64 1.41 2jw1A12 LEU 53 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2jw1A12 LEU 53 HD23 -0.43 0.00 -0.15 -0.04 0.89 0.27 2jw1A12 TRP 54 H 0.17 0.88 0.44 -0.55 7.97 8.92 2jw1A12 TRP 54 HA -0.09 0.09 0.94 -0.75 4.62 4.81 2jw1A12 TRP 54 HB2 0.00 -0.02 -0.00 -0.04 3.23 3.16 2jw1A12 TRP 54 HB3 0.12 -0.01 0.13 -0.04 3.23 3.43 2jw1A12 TRP 54 HD1 -0.30 -0.08 -0.54 -0.04 7.22 6.26 2jw1A12 TRP 54 HE1 -2.00 -0.04 -0.18 -0.04 10.20 7.93 2jw1A12 TRP 54 HE3 0.04 -0.00 -0.12 -0.04 7.59 7.46 2jw1A12 TRP 54 HZ2 0.54 0.03 -0.14 -0.04 7.44 7.82 2jw1A12 TRP 54 HZ3 0.14 0.01 -0.13 -0.04 7.13 7.11 2jw1A12 TRP 54 HH2 0.31 0.03 -0.11 -0.04 7.19 7.38 2jw1A12 SER 55 H -0.05 0.67 0.26 -0.55 8.46 8.80 2jw1A12 SER 55 HA 0.57 0.21 0.70 -0.75 4.49 5.22 2jw1A12 SER 55 HB2 0.39 0.05 0.15 -0.04 3.95 4.50 2jw1A12 SER 55 HB3 0.27 -0.26 0.03 -0.04 3.93 3.94 2jw1A12 PHE 56 H 0.97 0.20 0.07 -0.55 8.34 9.02 2jw1A12 PHE 56 HA 0.39 0.06 0.78 -0.75 4.62 5.10 2jw1A12 PHE 56 HB2 0.27 -0.03 0.15 -0.04 3.15 3.50 2jw1A12 PHE 56 HB3 0.21 0.07 -0.01 -0.04 3.06 3.28 2jw1A12 PHE 56 HD2 0.39 0.01 -0.00 -0.04 7.28 7.64 2jw1A12 PHE 56 HE2 -1.33 0.03 -0.08 -0.04 7.38 5.97 2jw1A12 PHE 56 HZ -1.06 -0.01 -0.10 -0.04 7.32 6.11 2jw1A12 ASN 57 H 0.30 0.58 0.49 -0.55 8.53 9.35 2jw1A12 ASN 57 HA 0.22 0.02 0.90 -0.75 4.76 5.15 2jw1A12 ASN 57 HB2 0.16 0.23 0.25 -0.04 2.88 3.48 2jw1A12 ASN 57 HB3 0.14 -0.19 0.10 -0.04 2.79 2.80 2jw1A12 ASN 57 HD21 0.07 -0.02 -0.03 -0.04 7.03 7.01 2jw1A12 ASN 57 HD22 0.06 0.06 -0.02 -0.04 7.74 7.80 2jw1A12 THR 58 H 0.22 0.32 0.22 -0.55 8.28 8.49 2jw1A12 THR 58 HA 0.34 0.13 0.63 -0.75 4.39 4.74 2jw1A12 THR 58 HB 0.13 0.11 0.19 -0.04 4.32 4.70 2jw1A12 THR 58 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 2jw1A12 THR 59 H 0.15 -0.10 -0.21 -0.55 8.28 7.58 2jw1A12 THR 59 HA 0.09 0.32 0.63 -0.75 4.39 4.67 2jw1A12 THR 59 HB 0.08 -0.03 0.01 -0.04 4.32 4.35 2jw1A12 THR 59 HG23 0.05 0.05 -0.11 -0.04 1.22 1.17 2jw1A12 ASN 60 H 0.10 -0.03 -0.09 -0.55 8.53 7.96 2jw1A12 ASN 60 HA 0.04 0.29 0.82 -0.75 4.76 5.15 2jw1A12 ASN 60 HB2 0.02 0.05 0.10 -0.04 2.88 3.01 2jw1A12 ASN 60 HB3 0.03 -0.00 -0.05 -0.04 2.79 2.73 2jw1A12 ASN 60 HD21 0.01 0.04 -0.06 -0.04 7.03 6.97 2jw1A12 ASN 60 HD22 0.02 -0.04 -0.11 -0.04 7.74 7.57 2jw1A12 LYS 61 H 0.15 -0.11 -0.44 -0.55 8.42 7.46 2jw1A12 LYS 61 HA 0.40 0.07 0.45 -0.75 4.32 4.48 2jw1A12 LYS 61 HB2 -0.13 0.11 0.15 -0.04 1.87 1.95 2jw1A12 LYS 61 HB3 -0.39 -0.02 0.09 -0.04 1.79 1.43 2jw1A12 LYS 61 HG2 0.19 0.08 -0.10 -0.04 1.46 1.59 2jw1A12 LYS 61 HG3 0.06 -0.06 -0.53 -0.04 1.46 0.89 2jw1A12 LYS 61 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 2jw1A12 LYS 61 HD3 -0.04 -0.00 -0.06 -0.04 1.68 1.54 2jw1A12 LYS 61 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 2jw1A12 LYS 61 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2jw1A12 SER 62 H 0.34 0.80 0.37 -0.55 8.46 9.42 2jw1A12 SER 62 HA -0.01 0.26 0.62 -0.75 4.49 4.61 2jw1A12 SER 62 HB2 -0.04 0.25 -0.18 -0.04 3.95 3.94 2jw1A12 SER 62 HB3 0.03 -0.10 -0.14 -0.04 3.93 3.68 2jw1A12 ILE 63 H -0.12 0.83 0.40 -0.55 8.25 8.81 2jw1A12 ILE 63 HA 0.10 0.01 0.97 -0.75 4.18 4.50 2jw1A12 ILE 63 HB -0.72 -0.03 0.04 -0.04 1.89 1.14 2jw1A12 ILE 63 HG12 0.28 -0.04 -0.14 -0.04 1.49 1.56 2jw1A12 ILE 63 HG13 -0.22 0.10 -0.14 -0.04 1.21 0.90 2jw1A12 ILE 63 HG23 -0.23 -0.00 -0.18 -0.04 0.93 0.47 2jw1A12 ILE 63 HD13 -0.21 0.09 -0.23 -0.04 0.88 0.49 2jw1A12 ASN 64 H 0.00 0.42 0.30 -0.55 8.53 8.70 2jw1A12 ASN 64 HA 0.00 0.54 1.19 -0.75 4.76 5.74 2jw1A12 ASN 64 HB2 0.17 0.05 0.25 -0.04 2.88 3.31 2jw1A12 ASN 64 HB3 0.25 -0.01 0.04 -0.04 2.79 3.03 2jw1A12 ASN 64 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.92 2jw1A12 ASN 64 HD22 0.01 0.00 -0.05 -0.04 7.74 7.67 2jw1A12 VAL 65 H 0.00 0.62 0.23 -0.55 8.24 8.54 2jw1A12 VAL 65 HA -0.24 0.21 1.09 -0.75 4.13 4.43 2jw1A12 VAL 65 HB 0.09 -0.06 0.09 -0.04 2.12 2.20 2jw1A12 VAL 65 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 2jw1A12 VAL 65 HG23 -0.71 0.01 -0.20 -0.04 0.95 0.01 2jw1A12 TYR 66 H -0.38 0.97 0.39 -0.55 8.29 8.72 2jw1A12 TYR 66 HA 0.07 0.23 0.97 -0.75 4.56 5.09 2jw1A12 TYR 66 HB2 0.04 0.11 0.10 -0.04 3.06 3.27 2jw1A12 TYR 66 HB3 0.03 -0.07 -0.12 -0.04 2.98 2.78 2jw1A12 TYR 66 HD2 0.02 -0.04 -0.32 -0.04 7.15 6.76 2jw1A12 TYR 66 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 2jw1A12 SER 67 H 0.21 0.90 0.34 -0.55 8.46 9.36 2jw1A12 SER 67 HA 0.11 0.15 0.58 -0.75 4.49 4.58 2jw1A12 SER 67 HB2 0.07 -0.00 0.32 -0.04 3.95 4.30 2jw1A12 SER 67 HB3 0.09 -0.01 0.12 -0.04 3.93 4.09 2jw1A12 LYS 68 H 0.06 0.19 0.18 -0.55 8.42 8.29 2jw1A12 LYS 68 HA 0.05 0.11 0.45 -0.75 4.32 4.17 2jw1A12 LYS 68 HB2 -0.02 -0.09 0.13 -0.04 1.87 1.85 2jw1A12 LYS 68 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 2jw1A12 LYS 68 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 2jw1A12 LYS 68 HG3 0.03 0.04 0.08 -0.04 1.46 1.57 2jw1A12 LYS 68 HD2 0.05 -0.04 0.14 -0.04 1.69 1.79 2jw1A12 LYS 68 HD3 0.02 -0.03 0.12 -0.04 1.68 1.75 2jw1A12 LYS 68 HE2 0.02 -0.00 0.03 -0.04 2.99 3.00 2jw1A12 LYS 68 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 2jw1A12 CYS 69 H 0.03 -0.11 -0.34 -0.55 8.50 7.54 2jw1A12 CYS 69 HA 0.03 0.25 0.72 -0.75 4.58 4.82 2jw1A12 CYS 69 HB2 -0.32 -0.10 0.07 -0.04 2.97 2.58 2jw1A12 CYS 69 HB3 -0.13 -0.04 -0.04 -0.04 2.97 2.72 2jw1A12 ILE 70 H 0.30 -0.08 0.07 -0.55 8.25 7.99 2jw1A12 ILE 70 HA 0.26 0.33 0.67 -0.75 4.18 4.68 2jw1A12 ILE 70 HB 0.42 -0.11 0.09 -0.04 1.89 2.26 2jw1A12 ILE 70 HG12 0.15 0.04 -0.10 -0.04 1.49 1.54 2jw1A12 ILE 70 HG13 0.07 0.29 0.11 -0.04 1.21 1.64 2jw1A12 ILE 70 HG23 0.25 -0.02 -0.11 -0.04 0.93 1.01 2jw1A12 ILE 70 HD13 -0.22 -0.02 -0.07 -0.04 0.88 0.53 2jw1A12 SER 71 H 0.12 0.52 0.29 -0.55 8.46 8.85 2jw1A12 SER 71 HA 0.19 0.17 0.81 -0.75 4.49 4.91 2jw1A12 SER 71 HB2 0.08 -0.03 0.11 -0.04 3.95 4.07 2jw1A12 SER 71 HB3 0.08 -0.01 0.02 -0.04 3.93 3.98 2jw1A12 GLY 72 H 0.12 0.77 0.31 -0.55 8.43 9.09 2jw1A12 GLY 72 HA2 0.03 0.26 1.17 -0.51 4.01 4.97 2jw1A12 GLY 72 HA3 0.04 -0.04 0.28 -0.51 4.01 3.78 2jw1A12 LYS 73 H -0.02 0.45 0.26 -0.55 8.42 8.56 2jw1A12 LYS 73 HA -0.09 0.31 0.92 -0.75 4.32 4.70 2jw1A12 LYS 73 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.80 2jw1A12 LYS 73 HB3 -0.04 0.05 0.12 -0.04 1.79 1.88 2jw1A12 LYS 73 HG2 -0.11 -0.08 -0.14 -0.04 1.46 1.09 2jw1A12 LYS 73 HG3 -0.06 0.02 -0.05 -0.04 1.46 1.33 2jw1A12 LYS 73 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 2jw1A12 LYS 73 HD3 -0.10 -0.08 -0.10 -0.04 1.68 1.36 2jw1A12 LYS 73 HE2 -0.10 0.01 -0.08 -0.04 2.99 2.78 2jw1A12 LYS 73 HE3 -0.13 -0.06 -0.19 -0.04 2.99 2.56 2jw1A12 ALA 74 H -0.23 0.05 0.13 -0.55 8.40 7.80 2jw1A12 ALA 74 HA -0.39 0.36 0.76 -0.75 4.34 4.32 2jw1A12 ALA 74 HB3 -1.37 -0.04 -0.43 -0.04 1.41 -0.47 2jw1A12 VAL 75 H -0.23 0.34 0.21 -0.55 8.24 8.01 2jw1A12 VAL 75 HA -0.23 0.18 0.85 -0.75 4.13 4.17 2jw1A12 VAL 75 HB -0.15 -0.05 0.17 -0.04 2.12 2.04 2jw1A12 VAL 75 HG13 -0.21 0.08 0.03 -0.04 0.97 0.82 2jw1A12 VAL 75 HG23 -0.13 0.02 0.09 -0.04 0.95 0.89 2jw1A12 TYR 76 H -0.54 0.17 0.14 -0.55 8.29 7.51 2jw1A12 TYR 76 HA -0.25 0.13 0.53 -0.75 4.56 4.22 2jw1A12 TYR 76 HB2 -0.22 0.09 0.09 -0.04 3.06 2.98 2jw1A12 TYR 76 HB3 -0.07 -0.07 0.01 -0.04 2.98 2.81 2jw1A12 TYR 76 HD2 0.14 -0.02 -0.30 -0.04 7.15 6.92 2jw1A12 TYR 76 HE2 0.24 0.01 -0.01 -0.04 6.85 7.05 2jw1A12 SER 77 H -0.16 0.34 0.09 -0.55 8.46 8.19 2jw1A12 SER 77 HA 0.10 0.14 0.76 -0.75 4.49 4.74 2jw1A12 SER 77 HB2 -0.05 -0.01 -0.07 -0.04 3.95 3.77 2jw1A12 SER 77 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2jw1A12 PHE 78 H 0.26 0.18 0.16 -0.55 8.34 8.39 2jw1A12 PHE 78 HA 0.10 0.54 1.11 -0.75 4.62 5.62 2jw1A12 PHE 78 HB2 0.09 -0.03 0.09 -0.04 3.15 3.26 2jw1A12 PHE 78 HB3 0.07 -0.08 -0.06 -0.04 3.06 2.96 2jw1A12 PHE 78 HD2 0.16 0.01 -0.19 -0.04 7.28 7.21 2jw1A12 PHE 78 HE2 0.08 0.01 -0.09 -0.04 7.38 7.33 2jw1A12 PHE 78 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.12 2jw1A12 ASN 79 H 0.16 0.62 0.11 -0.55 8.53 8.87 2jw1A12 ASN 79 HA 0.10 0.06 0.61 -0.75 4.76 4.77 2jw1A12 ASN 79 HB2 0.05 0.05 -0.22 -0.04 2.88 2.72 2jw1A12 ASN 79 HB3 0.05 0.05 0.08 -0.04 2.79 2.93 2jw1A12 ASN 79 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 2jw1A12 ASN 79 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.68 2jw1A12 ALA 80 H 0.08 0.17 0.08 -0.55 8.40 8.18 2jw1A12 ALA 80 HA 0.05 0.04 0.34 -0.75 4.34 4.01 2jw1A12 ALA 80 HB3 0.04 0.07 0.06 -0.04 1.41 1.53 2jw1A12 GLY 81 H 0.11 0.05 -0.15 -0.55 8.43 7.89 2jw1A12 GLY 81 HA2 0.10 -0.00 0.26 -0.51 4.01 3.86 2jw1A12 GLY 81 HA3 0.06 0.15 0.48 -0.51 4.01 4.19 2jw1A12 LYS 82 H 0.12 0.27 -0.91 -0.55 8.42 7.34 2jw1A12 LYS 82 HA 0.11 0.08 0.30 -0.75 4.32 4.07 2jw1A12 LYS 82 HB2 0.06 0.10 0.14 -0.04 1.87 2.13 2jw1A12 LYS 82 HB3 0.05 -0.07 -0.10 -0.04 1.79 1.63 2jw1A12 LYS 82 HG2 0.05 0.10 -0.00 -0.04 1.46 1.57 2jw1A12 LYS 82 HG3 0.04 0.03 0.07 -0.04 1.46 1.55 2jw1A12 LYS 82 HD2 0.05 0.20 -0.28 -0.04 1.69 1.62 2jw1A12 LYS 82 HD3 0.06 -0.07 -0.23 -0.04 1.68 1.40 2jw1A12 LYS 82 HE2 0.03 -0.16 0.04 -0.04 2.99 2.85 2jw1A12 LYS 82 HE3 0.03 -0.02 0.02 -0.04 2.99 2.97 2jw1A12 PHE 83 H 0.20 0.55 0.09 -0.55 8.34 8.64 2jw1A12 PHE 83 HA -0.49 0.12 0.95 -0.75 4.62 4.45 2jw1A12 PHE 83 HB2 0.00 -0.07 0.08 -0.04 3.15 3.13 2jw1A12 PHE 83 HB3 0.02 0.24 0.38 -0.04 3.06 3.65 2jw1A12 PHE 83 HD2 -0.20 0.02 0.00 -0.04 7.28 7.06 2jw1A12 PHE 83 HE2 0.34 -0.06 -0.11 -0.04 7.38 7.52 2jw1A12 PHE 83 HZ 0.75 -0.09 -0.13 -0.04 7.32 7.82 2jw1A12 MET 84 H -0.50 0.58 0.37 -0.55 8.47 8.38 2jw1A12 MET 84 HA -0.29 0.46 0.86 -0.75 4.52 4.80 2jw1A12 MET 84 HB2 -0.16 -0.10 0.03 -0.04 2.15 1.87 2jw1A12 MET 84 HB3 -0.12 -0.08 0.05 -0.04 2.03 1.84 2jw1A12 MET 84 HG2 -0.06 0.15 -0.25 -0.04 2.63 2.42 2jw1A12 MET 84 HG3 -0.10 -0.03 -0.39 -0.04 2.56 2.00 2jw1A12 MET 84 HE3 0.01 0.03 -0.23 -0.04 2.10 1.87 2jw1A12 GLY 85 H -0.16 0.18 -0.21 -0.55 8.43 7.69 2jw1A12 GLY 85 HA2 -0.24 0.29 0.23 -0.51 4.01 3.78 2jw1A12 GLY 85 HA3 -0.40 0.00 0.18 -0.51 4.01 3.29 2jw1A12 ASN 86 H -0.20 0.48 0.14 -0.55 8.53 8.40 2jw1A12 ASN 86 HA -0.05 0.07 0.67 -0.75 4.76 4.70 2jw1A12 ASN 86 HB2 -0.08 0.02 0.13 -0.04 2.88 2.90 2jw1A12 ASN 86 HB3 -0.11 -0.03 0.19 -0.04 2.79 2.79 2jw1A12 ASN 86 HD21 -0.07 -0.05 -0.28 -0.04 7.03 6.58 2jw1A12 ASN 86 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.63 2jw1A12 PHE 87 H 0.09 0.12 0.23 -0.55 8.34 8.23 2jw1A12 PHE 87 HA -0.24 0.24 0.48 -0.75 4.62 4.35 2jw1A12 PHE 87 HB2 -0.36 -0.02 0.11 -0.04 3.15 2.83 2jw1A12 PHE 87 HB3 -0.45 -0.07 -0.07 -0.04 3.06 2.43 2jw1A12 PHE 87 HD2 -0.46 0.00 -0.06 -0.04 7.28 6.72 2jw1A12 PHE 87 HE2 -0.41 -0.02 -0.09 -0.04 7.38 6.82 2jw1A12 PHE 87 HZ -0.60 -0.06 -0.15 -0.04 7.32 6.47 2jw1A12 ASN 88 H -0.07 0.88 0.33 -0.55 8.53 9.12 2jw1A12 ASN 88 HA -0.02 0.12 0.75 -0.75 4.76 4.86 2jw1A12 ASN 88 HB2 -0.05 0.03 0.05 -0.04 2.88 2.87 2jw1A12 ASN 88 HB3 -0.05 -0.05 0.28 -0.04 2.79 2.93 2jw1A12 ASN 88 HD21 -0.03 0.03 0.07 -0.04 7.03 7.07 2jw1A12 ASN 88 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 2jw1A12 VAL 89 H -0.01 0.18 0.03 -0.55 8.24 7.88 2jw1A12 VAL 89 HA 0.01 0.18 0.88 -0.75 4.13 4.45 2jw1A12 VAL 89 HB 0.01 -0.01 -0.12 -0.04 2.12 1.96 2jw1A12 VAL 89 HG13 0.09 0.05 -0.28 -0.04 0.97 0.79 2jw1A12 VAL 89 HG23 -0.21 0.00 -0.10 -0.04 0.95 0.59 2jw1A12 LYS 90 H 0.04 0.75 0.39 -0.55 8.42 9.05 2jw1A12 LYS 90 HA 0.03 0.17 0.96 -0.75 4.32 4.72 2jw1A12 LYS 90 HB2 0.04 -0.01 0.14 -0.04 1.87 1.99 2jw1A12 LYS 90 HB3 0.03 0.03 0.16 -0.04 1.79 1.97 2jw1A12 LYS 90 HG2 0.06 0.14 0.31 -0.04 1.46 1.93 2jw1A12 LYS 90 HG3 0.08 0.02 -0.13 -0.04 1.46 1.39 2jw1A12 LYS 90 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2jw1A12 LYS 90 HD3 0.03 -0.00 0.04 -0.04 1.68 1.71 2jw1A12 LYS 90 HE2 0.06 -0.04 -0.06 -0.04 2.99 2.91 2jw1A12 LYS 90 HE3 0.06 0.10 -0.05 -0.04 2.99 3.06 2jw1A12 GLU 91 H 0.05 0.27 0.16 -0.55 8.60 8.54 2jw1A12 GLU 91 HA 0.17 0.08 0.87 -0.75 4.29 4.65 2jw1A12 GLU 91 HB2 -0.02 0.00 -0.51 -0.04 2.09 1.52 2jw1A12 GLU 91 HB3 0.01 0.03 -0.11 -0.04 1.99 1.87 2jw1A12 GLU 91 HG2 -0.10 0.15 -0.02 -0.04 2.34 2.32 2jw1A12 GLU 91 HG3 -0.43 -0.05 -0.01 -0.04 2.34 1.81 2jw1A12 VAL 92 H 0.56 0.10 0.10 -0.55 8.24 8.45 2jw1A12 VAL 92 HA 0.12 0.24 0.87 -0.75 4.13 4.60 2jw1A12 VAL 92 HB 0.05 0.06 0.09 -0.04 2.12 2.28 2jw1A12 VAL 92 HG13 0.08 0.05 -0.12 -0.04 0.97 0.93 2jw1A12 VAL 92 HG23 -0.02 -0.07 -0.14 -0.04 0.95 0.68 2jw1A12 ASP 93 H 0.08 0.27 0.18 -0.55 8.40 8.38 2jw1A12 ASP 93 HA 0.18 0.16 0.98 -0.75 4.63 5.20 2jw1A12 ASP 93 HB2 0.07 0.06 -0.02 -0.04 2.71 2.77 2jw1A12 ASP 93 HB3 0.05 0.03 0.11 -0.04 2.70 2.85 2jw1A12 GLY 94 H 0.08 0.36 0.07 -0.55 8.43 8.40 2jw1A12 GLY 94 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 2jw1A12 GLY 94 HA3 -0.01 0.29 0.89 -0.51 4.01 4.68 2jw1A12 CYS 95 H -0.10 0.15 -0.54 -0.55 8.50 7.45 2jw1A12 CYS 95 HA -0.19 0.19 0.44 -0.75 4.58 4.27 2jw1A12 CYS 95 HB2 -0.26 0.09 -0.03 -0.04 2.97 2.73 2jw1A12 CYS 95 HB3 -0.91 -0.03 -0.06 -0.04 2.97 1.93 2jw1A12 PHE 96 H -0.14 0.08 -0.19 -0.55 8.34 7.54 2jw1A12 PHE 96 HA -0.01 0.23 0.73 -0.75 4.62 4.82 2jw1A12 PHE 96 HB2 -0.02 0.04 -0.02 -0.04 3.15 3.11 2jw1A12 PHE 96 HB3 -0.04 0.03 -0.20 -0.04 3.06 2.81 2jw1A12 PHE 96 HD2 -0.02 0.11 -0.02 -0.04 7.28 7.31 2jw1A12 PHE 96 HE2 0.00 -0.14 0.06 -0.04 7.38 7.26 2jw1A12 PHE 96 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 2jw1A12 MET 97 H -0.01 0.37 -0.97 -0.55 8.47 7.31 2jw1A12 MET 97 HA 0.02 0.18 0.28 -0.75 4.52 4.25 2jw1A12 MET 97 HB2 0.03 -0.10 0.00 -0.04 2.15 2.05 2jw1A12 MET 97 HB3 0.02 -0.01 0.22 -0.04 2.03 2.21 2jw1A12 MET 97 HG2 -0.00 0.13 0.05 -0.04 2.63 2.77 2jw1A12 MET 97 HG3 0.01 0.03 -0.15 -0.04 2.56 2.41 2jw1A12 MET 97 HE3 -0.00 0.02 0.00 -0.04 2.10 2.08 2jw1A12 ASP 98 H 0.03 -0.02 0.29 -0.55 8.40 8.15 2jw1A12 ASP 98 HA 0.03 0.21 0.79 -0.75 4.63 4.91 2jw1A12 ASP 98 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 2jw1A12 ASP 98 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 2jw1A12 ALA 99 H 0.02 0.01 0.27 -0.55 8.40 8.15 2jw1A12 ALA 99 HA -0.02 0.13 0.40 -0.75 4.34 4.11 2jw1A12 ALA 99 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 2jw1A12 GLN 100 H 0.03 -0.01 -0.08 -0.55 8.47 7.87 2jw1A12 GLN 100 HA 0.02 0.32 0.32 -0.75 4.36 4.27 2jw1A12 GLN 100 HB2 0.13 -0.01 -0.08 -0.04 2.15 2.16 2jw1A12 GLN 100 HB3 0.10 -0.02 0.07 -0.04 2.02 2.13 2jw1A12 GLN 100 HG2 0.04 0.42 -0.02 -0.04 2.40 2.80 2jw1A12 GLN 100 HG3 0.04 -0.24 -0.14 -0.04 2.39 2.01 2jw1A12 GLN 100 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2jw1A12 GLN 100 HE22 0.02 0.08 -0.10 -0.04 7.69 7.66 2jw1A12 LYS 101 H 0.06 0.39 -0.31 -0.55 8.42 8.01 2jw1A12 LYS 101 HA -0.15 0.03 0.50 -0.75 4.32 3.94 2jw1A12 LYS 101 HB2 0.07 -0.05 -0.01 -0.04 1.87 1.84 2jw1A12 LYS 101 HB3 0.00 0.20 0.04 -0.04 1.79 1.99 2jw1A12 LYS 101 HG2 -0.08 0.02 -0.27 -0.04 1.46 1.09 2jw1A12 LYS 101 HG3 -0.19 -0.05 -0.01 -0.04 1.46 1.17 2jw1A12 LYS 101 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 2jw1A12 LYS 101 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 2jw1A12 LYS 101 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2jw1A12 LYS 101 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.88 2jw1A12 ILE 102 H -0.04 0.50 -0.10 -0.55 8.25 8.05 2jw1A12 ILE 102 HA -0.09 0.03 0.49 -0.75 4.18 3.85 2jw1A12 ILE 102 HB -0.07 0.20 0.19 -0.04 1.89 2.18 2jw1A12 ILE 102 HG12 -0.05 -0.02 0.05 -0.04 1.49 1.43 2jw1A12 ILE 102 HG13 -0.04 0.29 0.17 -0.04 1.21 1.59 2jw1A12 ILE 102 HG23 -0.10 0.00 -0.07 -0.04 0.93 0.72 2jw1A12 ILE 102 HD13 -0.03 -0.04 -0.04 -0.04 0.88 0.73 2jw1A12 ALA 103 H -0.10 0.59 -0.29 -0.55 8.40 8.06 2jw1A12 ALA 103 HA -0.33 0.07 0.39 -0.75 4.34 3.72 2jw1A12 ALA 103 HB3 -0.06 0.08 0.01 -0.04 1.41 1.40 2jw1A12 ILE 104 H -0.17 0.36 -0.47 -0.55 8.25 7.42 2jw1A12 ILE 104 HA -0.34 0.03 0.45 -0.75 4.18 3.56 2jw1A12 ILE 104 HB -0.33 0.13 0.22 -0.04 1.89 1.86 2jw1A12 ILE 104 HG12 -0.23 -0.04 -0.01 -0.04 1.49 1.17 2jw1A12 ILE 104 HG13 -0.10 0.37 0.09 -0.04 1.21 1.53 2jw1A12 ILE 104 HG23 -0.78 -0.02 -0.11 -0.04 0.93 -0.02 2jw1A12 ILE 104 HD13 -0.20 -0.04 -0.05 -0.04 0.88 0.54 2jw1A12 ASP 105 H -0.20 0.70 -0.03 -0.55 8.40 8.33 2jw1A12 ASP 105 HA -0.08 0.00 0.49 -0.75 4.63 4.29 2jw1A12 ASP 105 HB2 -0.10 0.04 0.12 -0.04 2.71 2.73 2jw1A12 ASP 105 HB3 -0.10 0.11 0.13 -0.04 2.70 2.79 2jw1A12 LYS 106 H -0.18 0.73 -0.17 -0.55 8.42 8.24 2jw1A12 LYS 106 HA -0.06 0.01 0.41 -0.75 4.32 3.93 2jw1A12 LYS 106 HB2 -0.58 0.24 0.15 -0.04 1.87 1.64 2jw1A12 LYS 106 HB3 -0.83 -0.07 -0.07 -0.04 1.79 0.78 2jw1A12 LYS 106 HG2 -0.28 -0.07 -0.02 -0.04 1.46 1.05 2jw1A12 LYS 106 HG3 -0.23 0.08 0.02 -0.04 1.46 1.29 2jw1A12 LYS 106 HD2 -0.36 -0.07 -0.40 -0.04 1.69 0.82 2jw1A12 LYS 106 HD3 -0.84 -0.01 -0.10 -0.04 1.68 0.69 2jw1A12 LYS 106 HE2 -0.22 -0.08 -0.03 -0.04 2.99 2.62 2jw1A12 LYS 106 HE3 -0.17 -0.05 -0.08 -0.04 2.99 2.65 2jw1A12 LEU 107 H -0.08 0.51 -0.19 -0.55 8.37 8.06 2jw1A12 LEU 107 HA 0.32 0.01 0.37 -0.75 4.35 4.29 2jw1A12 LEU 107 HB2 0.15 -0.04 0.06 -0.04 1.64 1.77 2jw1A12 LEU 107 HB3 -0.11 0.12 0.24 -0.04 1.64 1.85 2jw1A12 LEU 107 HG -0.53 0.08 -0.21 -0.04 1.64 0.94 2jw1A12 LEU 107 HD13 0.34 -0.03 -0.16 -0.04 0.93 1.04 2jw1A12 LEU 107 HD23 -0.36 -0.03 -0.04 -0.04 0.89 0.42 2jw1A12 PHE 108 H -0.15 0.77 -0.10 -0.55 8.34 8.31 2jw1A12 PHE 108 HA -0.24 0.01 0.33 -0.75 4.62 3.96 2jw1A12 PHE 108 HB2 -0.23 0.11 0.15 -0.04 3.15 3.14 2jw1A12 PHE 108 HB3 -0.34 -0.04 0.02 -0.04 3.06 2.66 2jw1A12 PHE 108 HD2 -0.50 -0.00 -0.11 -0.04 7.28 6.63 2jw1A12 PHE 108 HE2 -0.48 -0.03 -0.10 -0.04 7.38 6.73 2jw1A12 PHE 108 HZ -0.34 0.00 -0.09 -0.04 7.32 6.86 2jw1A12 SER 109 H 0.09 0.56 -0.22 -0.55 8.46 8.35 2jw1A12 SER 109 HA 0.08 0.03 0.50 -0.75 4.49 4.34 2jw1A12 SER 109 HB2 0.05 -0.05 0.02 -0.04 3.95 3.93 2jw1A12 SER 109 HB3 0.04 0.00 0.10 -0.04 3.93 4.03 2jw1A12 MET 110 H 0.14 0.36 -0.50 -0.55 8.47 7.93 2jw1A12 MET 110 HA 0.09 0.03 0.30 -0.75 4.52 4.19 2jw1A12 MET 110 HB2 0.17 0.38 0.18 -0.04 2.15 2.84 2jw1A12 MET 110 HB3 0.10 -0.09 -0.15 -0.04 2.03 1.85 2jw1A12 MET 110 HG2 0.11 -0.06 -0.05 -0.04 2.63 2.59 2jw1A12 MET 110 HG3 0.26 0.37 0.01 -0.04 2.56 3.16 2jw1A12 MET 110 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 2jw1A12 LEU 111 H 0.21 0.39 -0.13 -0.55 8.37 8.30 2jw1A12 LEU 111 HA 0.11 0.06 0.48 -0.75 4.35 4.24 2jw1A12 LEU 111 HB2 0.24 0.10 0.07 -0.04 1.64 2.01 2jw1A12 LEU 111 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 2jw1A12 LEU 111 HG 0.79 -0.05 -0.07 -0.04 1.64 2.27 2jw1A12 LEU 111 HD13 0.52 -0.03 -0.05 -0.04 0.93 1.33 2jw1A12 LEU 111 HD23 0.43 0.04 0.05 -0.04 0.89 1.37 2jw1A12 LYS 112 H 0.11 0.36 -0.31 -0.55 8.42 8.03 2jw1A12 LYS 112 HA -0.02 -0.16 0.29 -0.75 4.32 3.67 2jw1A12 LYS 112 HB2 0.07 0.12 0.11 -0.04 1.87 2.13 2jw1A12 LYS 112 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 2jw1A12 LYS 112 HG2 0.02 -0.15 -0.28 -0.04 1.46 1.01 2jw1A12 LYS 112 HG3 0.17 0.14 0.13 -0.04 1.46 1.86 2jw1A12 LYS 112 HD2 0.16 -0.19 0.17 -0.04 1.69 1.79 2jw1A12 LYS 112 HD3 0.10 0.04 -0.01 -0.04 1.68 1.76 2jw1A12 LYS 112 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 2jw1A12 LYS 112 HE3 0.01 -0.08 0.05 -0.04 2.99 2.93 2jw1A12 ASP 113 H 0.05 0.32 -0.53 -0.55 8.40 7.69 2jw1A12 ASP 113 HA 0.02 0.04 0.66 -0.75 4.63 4.60 2jw1A12 ASP 113 HB2 0.04 0.03 0.06 -0.04 2.71 2.80 2jw1A12 ASP 113 HB3 0.04 0.10 0.03 -0.04 2.70 2.84 2jw1A12 GLY 114 H 0.02 0.19 -0.50 -0.55 8.43 7.59 2jw1A12 GLY 114 HA2 -0.01 0.08 0.08 -0.51 4.01 3.66 2jw1A12 GLY 114 HA3 0.02 0.09 0.78 -0.51 4.01 4.40 2jw1A12 VAL 115 H 0.06 0.57 0.33 -0.55 8.24 8.65 2jw1A12 VAL 115 HA 0.07 0.25 0.98 -0.75 4.13 4.68 2jw1A12 VAL 115 HB 0.17 -0.05 -0.10 -0.04 2.12 2.10 2jw1A12 VAL 115 HG13 0.26 -0.03 -0.18 -0.04 0.97 0.98 2jw1A12 VAL 115 HG23 0.05 -0.00 -0.35 -0.04 0.95 0.61 2jw1A12 VAL 116 H 0.05 0.89 0.43 -0.55 8.24 9.06 2jw1A12 VAL 116 HA 0.10 0.12 1.16 -0.75 4.13 4.76 2jw1A12 VAL 116 HB 0.06 0.02 -0.10 -0.04 2.12 2.06 2jw1A12 VAL 116 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 2jw1A12 VAL 116 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 2jw1A12 LEU 117 H -0.04 0.14 0.19 -0.55 8.37 8.12 2jw1A12 LEU 117 HA -0.13 0.51 0.87 -0.75 4.35 4.84 2jw1A12 LEU 117 HB2 -0.22 0.00 0.19 -0.04 1.64 1.57 2jw1A12 LEU 117 HB3 -0.26 -0.09 0.09 -0.04 1.64 1.33 2jw1A12 LEU 117 HG -0.41 -0.08 -0.05 -0.04 1.64 1.06 2jw1A12 LEU 117 HD13 -0.15 0.01 -0.23 -0.04 0.93 0.52 2jw1A12 LEU 117 HD23 -0.59 0.01 0.01 -0.04 0.89 0.28 2jw1A12 LYS 118 H -0.11 0.45 0.36 -0.55 8.42 8.56 2jw1A12 LYS 118 HA -0.08 -0.02 0.38 -0.75 4.32 3.85 2jw1A12 LYS 118 HB2 -0.05 0.02 -0.46 -0.04 1.87 1.34 2jw1A12 LYS 118 HB3 -0.04 -0.01 -0.09 -0.04 1.79 1.61 2jw1A12 LYS 118 HG2 -0.05 -0.07 0.13 -0.04 1.46 1.43 2jw1A12 LYS 118 HG3 -0.06 0.34 0.36 -0.04 1.46 2.05 2jw1A12 LYS 118 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2jw1A12 LYS 118 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 2jw1A12 LYS 118 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2jw1A12 LYS 118 HE3 -0.03 0.15 -0.05 -0.04 2.99 3.02 2jw1A12 GLY 119 H -0.05 0.26 0.11 -0.55 8.43 8.20 2jw1A12 GLY 119 HA2 -0.04 0.16 0.56 -0.51 4.01 4.18 2jw1A12 GLY 119 HA3 -0.04 0.00 0.22 -0.51 4.01 3.68 2jw1A12 ASN 120 H -0.03 0.14 0.09 -0.55 8.53 8.19 2jw1A12 ASN 120 HA -0.02 0.10 0.36 -0.75 4.76 4.44 2jw1A12 ASN 120 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 2jw1A12 ASN 120 HB3 -0.01 0.04 0.06 -0.04 2.79 2.84 2jw1A12 ASN 120 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 2jw1A12 ASN 120 HD22 -0.02 0.01 0.04 -0.04 7.74 7.74 2jw1A12 LYS 121 H -0.02 0.06 -0.19 -0.55 8.42 7.72 2jw1A12 LYS 121 HA -0.02 0.16 0.53 -0.75 4.32 4.24 2jw1A12 LYS 121 HB2 -0.01 0.11 -0.09 -0.04 1.87 1.84 2jw1A12 LYS 121 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.73 2jw1A12 LYS 121 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2jw1A12 LYS 121 HG3 -0.01 -0.03 -0.27 -0.04 1.46 1.11 2jw1A12 LYS 121 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 2jw1A12 LYS 121 HD3 -0.01 0.03 0.09 -0.04 1.68 1.75 2jw1A12 LYS 121 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 2jw1A12 LYS 121 HE3 -0.01 0.06 0.06 -0.04 2.99 3.06 2jw1A12 ILE 122 H -0.02 0.37 0.10 -0.55 8.25 8.15 2jw1A12 ILE 122 HA -0.01 0.11 0.36 -0.75 4.18 3.88 2jw1A12 ILE 122 HB -0.03 0.05 -0.28 -0.04 1.89 1.59 2jw1A12 ILE 122 HG12 -0.04 0.08 -0.19 -0.04 1.49 1.30 2jw1A12 ILE 122 HG13 -0.03 -0.14 -0.06 -0.04 1.21 0.94 2jw1A12 ILE 122 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.64 2jw1A12 ILE 122 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 2jw1A12 ASN 123 H -0.01 0.08 -0.03 -0.55 8.53 8.03 2jw1A12 ASN 123 HA -0.02 0.26 0.91 -0.75 4.76 5.15 2jw1A12 ASN 123 HB2 -0.00 0.05 0.08 -0.04 2.88 2.97 2jw1A12 ASN 123 HB3 -0.01 0.09 -0.05 -0.04 2.79 2.78 2jw1A12 ASN 123 HD21 -0.01 0.02 -0.22 -0.04 7.03 6.79 2jw1A12 ASN 123 HD22 0.00 0.08 -0.05 -0.04 7.74 7.73 2jw1A12 ASP 124 H 0.01 0.15 0.07 -0.55 8.40 8.08 2jw1A12 ASP 124 HA 0.01 0.20 0.63 -0.75 4.63 4.72 2jw1A12 ASP 124 HB2 0.03 -0.01 0.19 -0.04 2.71 2.88 2jw1A12 ASP 124 HB3 0.06 0.03 0.21 -0.04 2.70 2.95 2jw1A12 THR 125 H -0.03 0.45 -0.55 -0.55 8.28 7.61 2jw1A12 THR 125 HA 0.05 0.13 0.54 -0.75 4.39 4.36 2jw1A12 THR 125 HB -0.01 -0.13 -0.09 -0.04 4.32 4.05 2jw1A12 THR 125 HG23 0.03 -0.03 0.02 -0.04 1.22 1.20 2jw1A12 ILE 126 H -0.17 0.31 0.21 -0.55 8.25 8.05 2jw1A12 ILE 126 HA -0.25 0.13 0.67 -0.75 4.18 3.98 2jw1A12 ILE 126 HB -0.54 -0.06 0.05 -0.04 1.89 1.29 2jw1A12 ILE 126 HG12 -0.60 0.03 -0.11 -0.04 1.49 0.78 2jw1A12 ILE 126 HG13 -0.98 0.03 0.07 -0.04 1.21 0.29 2jw1A12 ILE 126 HG23 -0.47 0.02 -0.02 -0.04 0.93 0.42 2jw1A12 ILE 126 HD13 -1.66 0.00 -0.04 -0.04 0.88 -0.86 2jw1A12 LEU 127 H -0.19 0.17 0.21 -0.55 8.37 8.01 2jw1A12 LEU 127 HA -0.13 0.06 1.07 -0.75 4.35 4.59 2jw1A12 LEU 127 HB2 -0.09 0.12 -0.25 -0.04 1.64 1.39 2jw1A12 LEU 127 HB3 -0.08 0.08 0.07 -0.04 1.64 1.67 2jw1A12 LEU 127 HG -0.09 0.01 -0.45 -0.04 1.64 1.08 2jw1A12 LEU 127 HD13 -0.05 -0.02 -0.20 -0.04 0.93 0.62 2jw1A12 LEU 127 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 2jw1A12 ILE 128 H -0.12 0.72 0.25 -0.55 8.25 8.55 2jw1A12 ILE 128 HA -0.11 0.14 0.62 -0.75 4.18 4.07 2jw1A12 ILE 128 HB -0.12 -0.15 -0.09 -0.04 1.89 1.49 2jw1A12 ILE 128 HG12 -0.30 0.06 -0.28 -0.04 1.49 0.93 2jw1A12 ILE 128 HG13 -0.26 -0.13 -0.46 -0.04 1.21 0.32 2jw1A12 ILE 128 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.64 2jw1A12 ILE 128 HD13 -0.30 0.01 -0.20 -0.04 0.88 0.36 2jw1A12 GLU 129 H -0.04 0.40 0.18 -0.55 8.60 8.60 2jw1A12 GLU 129 HA -0.07 0.08 1.13 -0.75 4.29 4.68 2jw1A12 GLU 129 HB2 -0.05 -0.12 -0.35 -0.04 2.09 1.52 2jw1A12 GLU 129 HB3 -0.04 0.30 0.02 -0.04 1.99 2.23 2jw1A12 GLU 129 HG2 -0.01 -0.03 -0.33 -0.04 2.34 1.93 2jw1A12 GLU 129 HG3 -0.02 -0.08 -0.38 -0.04 2.34 1.81 2jw1A12 LYS 130 H -0.04 0.63 0.35 -0.55 8.42 8.81 2jw1A12 LYS 130 HA 0.01 0.06 0.40 -0.75 4.32 4.04 2jw1A12 LYS 130 HB2 0.02 0.05 0.04 -0.04 1.87 1.95 2jw1A12 LYS 130 HB3 0.03 0.18 0.17 -0.04 1.79 2.13 2jw1A12 LYS 130 HG2 0.04 0.05 -0.17 -0.04 1.46 1.34 2jw1A12 LYS 130 HG3 -0.01 -0.13 -0.16 -0.04 1.46 1.11 2jw1A12 LYS 130 HD2 0.03 -0.05 -0.10 -0.04 1.69 1.54 2jw1A12 LYS 130 HD3 0.01 0.00 -0.33 -0.04 1.68 1.32 2jw1A12 LYS 130 HE2 0.03 0.07 -0.14 -0.04 2.99 2.91 2jw1A12 LYS 130 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 2jw1A12 ASP 131 H 0.01 0.29 0.15 -0.55 8.40 8.30 2jw1A12 ASP 131 HA 0.01 0.07 0.33 -0.75 4.63 4.29 2jw1A12 ASP 131 HB2 0.00 0.26 0.21 -0.04 2.71 3.14 2jw1A12 ASP 131 HB3 0.01 -0.02 0.24 -0.04 2.70 2.89 2jw1A12 GLY 132 H -0.00 0.03 -0.30 -0.55 8.43 7.62 2jw1A12 GLY 132 HA2 -0.01 0.02 0.20 -0.51 4.01 3.72 2jw1A12 GLY 132 HA3 -0.00 0.18 0.55 -0.51 4.01 4.22 2jw1A12 GLU 133 H -0.02 0.20 -0.33 -0.55 8.60 7.91 2jw1A12 GLU 133 HA -0.03 0.10 0.60 -0.75 4.29 4.21 2jw1A12 GLU 133 HB2 -0.03 -0.00 0.06 -0.04 2.09 2.07 2jw1A12 GLU 133 HB3 -0.02 0.09 -0.28 -0.04 1.99 1.74 2jw1A12 GLU 133 HG2 -0.03 0.07 -0.12 -0.04 2.34 2.23 2jw1A12 GLU 133 HG3 -0.06 -0.01 -0.43 -0.04 2.34 1.81 2jw1A12 VAL 134 H -0.05 0.14 0.14 -0.55 8.24 7.92 2jw1A12 VAL 134 HA -0.08 0.15 0.90 -0.75 4.13 4.35 2jw1A12 VAL 134 HB -0.06 0.10 0.05 -0.04 2.12 2.16 2jw1A12 VAL 134 HG13 -0.05 -0.03 0.09 -0.04 0.97 0.94 2jw1A12 VAL 134 HG23 -0.08 0.00 -0.02 -0.04 0.95 0.81 2jw1A12 LYS 135 H -0.17 0.50 0.50 -0.55 8.42 8.70 2jw1A12 LYS 135 HA -0.20 0.08 0.77 -0.75 4.32 4.22 2jw1A12 LYS 135 HB2 -0.52 -0.16 0.22 -0.04 1.87 1.37 2jw1A12 LYS 135 HB3 -0.21 0.10 -0.06 -0.04 1.79 1.59 2jw1A12 LYS 135 HG2 -0.47 0.06 -0.06 -0.04 1.46 0.95 2jw1A12 LYS 135 HG3 -0.59 -0.01 -0.05 -0.04 1.46 0.77 2jw1A12 LYS 135 HD2 -0.14 -0.02 -0.21 -0.04 1.69 1.29 2jw1A12 LYS 135 HD3 -0.13 -0.04 0.06 -0.04 1.68 1.53 2jw1A12 LYS 135 HE2 -0.04 0.35 0.07 -0.04 2.99 3.33 2jw1A12 LYS 135 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2jw1A12 LEU 136 H -0.17 0.42 0.46 -0.55 8.37 8.54 2jw1A12 LEU 136 HA -0.11 0.26 0.91 -0.75 4.35 4.65 2jw1A12 LEU 136 HB2 -0.24 -0.05 -0.16 -0.04 1.64 1.15 2jw1A12 LEU 136 HB3 -0.10 -0.07 0.02 -0.04 1.64 1.45 2jw1A12 LEU 136 HG 0.01 0.02 0.09 -0.04 1.64 1.71 2jw1A12 LEU 136 HD13 0.02 0.02 0.05 -0.04 0.93 0.97 2jw1A12 LEU 136 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 2jw1A12 LYS 137 H -0.03 0.65 0.44 -0.55 8.42 8.92 2jw1A12 LYS 137 HA -0.11 -0.16 0.78 -0.75 4.32 4.07 2jw1A12 LYS 137 HB2 -0.00 0.02 -0.09 -0.04 1.87 1.76 2jw1A12 LYS 137 HB3 -0.05 0.15 0.21 -0.04 1.79 2.06 2jw1A12 LYS 137 HG2 -0.05 0.06 -0.36 -0.04 1.46 1.08 2jw1A12 LYS 137 HG3 -0.01 0.01 -0.45 -0.04 1.46 0.96 2jw1A12 LYS 137 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.53 2jw1A12 LYS 137 HD3 -0.00 0.00 -0.14 -0.04 1.68 1.49 2jw1A12 LYS 137 HE2 0.03 -0.06 -0.18 -0.04 2.99 2.74 2jw1A12 LYS 137 HE3 0.01 -0.04 0.07 -0.04 2.99 2.99 2jw1A12 LEU 138 H -0.16 0.69 0.13 -0.55 8.37 8.49 2jw1A12 LEU 138 HA 0.03 0.18 0.73 -0.75 4.35 4.54 2jw1A12 LEU 138 HB2 -0.41 -0.08 0.18 -0.04 1.64 1.30 2jw1A12 LEU 138 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 2jw1A12 LEU 138 HG -0.81 0.00 -0.09 -0.04 1.64 0.70 2jw1A12 LEU 138 HD13 -0.44 0.05 -0.21 -0.04 0.93 0.28 2jw1A12 LEU 138 HD23 -0.56 -0.05 -0.32 -0.04 0.89 -0.07 2jw1A12 ILE 139 H 0.17 0.96 0.16 -0.55 8.25 8.99 2jw1A12 ILE 139 HA 0.16 0.01 0.40 -0.75 4.18 4.00 2jw1A12 ILE 139 HB 0.14 0.02 0.26 -0.04 1.89 2.27 2jw1A12 ILE 139 HG12 0.34 0.00 0.05 -0.04 1.49 1.85 2jw1A12 ILE 139 HG13 0.46 -0.19 -0.70 -0.04 1.21 0.74 2jw1A12 ILE 139 HG23 0.12 0.01 -0.01 -0.04 0.93 1.01 2jw1A12 ILE 139 HD13 0.49 0.00 0.05 -0.04 0.88 1.39 2jw1A12 ARG 140 H 0.06 0.16 0.03 -0.55 8.46 8.15 2jw1A12 ARG 140 HA 0.03 0.19 0.78 -0.75 4.34 4.58 2jw1A12 ARG 140 HB2 0.03 0.04 0.04 -0.04 1.90 1.97 2jw1A12 ARG 140 HB3 0.02 -0.01 0.17 -0.04 1.80 1.94 2jw1A12 ARG 140 HG2 0.02 -0.12 -0.21 -0.04 1.67 1.32 2jw1A12 ARG 140 HG3 0.02 0.18 -0.04 -0.04 1.67 1.79 2jw1A12 ARG 140 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2jw1A12 ARG 140 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 2jw1A12 GLY 141 H 0.03 0.43 -0.34 -0.55 8.43 8.00 2jw1A12 GLY 141 HA2 0.03 0.12 0.61 -0.51 4.01 4.26 2jw1A12 GLY 141 HA3 0.02 -0.02 0.20 -0.51 4.01 3.70 2jw1A12 ILE 142 H 0.01 0.12 -0.18 -0.55 8.25 7.65 2jw1A12 ILE 142 HA 0.01 0.27 0.64 -0.75 4.18 4.34 2jw1A12 ILE 142 HB 0.00 0.03 0.03 -0.04 1.89 1.91 2jw1A12 ILE 142 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.34 2jw1A12 ILE 142 HG13 0.00 0.02 -0.01 -0.04 1.21 1.19 2jw1A12 ILE 142 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.85 2jw1A12 ILE 142 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79