============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 11 1.040 1.978 5.879 0.590 -99.200 -91.000 TRP6 11 1.020 3.688 5.837 2.265 -99.200 -91.000 HIS 18 0.900 15.997 18.699 5.891 -99.200 -91.000 PHE 32 1.000 14.828 6.945 9.359 -99.200 -91.000 HIS 39 0.900 7.973 5.074 1.283 -99.200 -91.000 HIS 53 0.900 6.120 17.108 9.371 -99.200 -91.000 TYR 62 0.840 14.118 24.141 19.037 -99.200 -91.000 TRP 85 1.040 6.864 12.240 12.856 -99.200 -91.000 TRP6 85 1.020 7.473 12.652 10.575 -99.200 -91.000 PHE 101 1.000 7.832 8.540 18.564 -99.200 -91.000 PHE 104 1.000 8.961 23.130 22.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jw5A1 GLY 30 HA2 0.00 -0.12 0.23 -0.51 4.01 3.62 2jw5A1 GLY 30 HA3 0.00 -0.01 0.14 -0.51 4.01 3.64 2jw5A1 SER 31 H 0.00 0.04 0.10 -0.55 8.46 8.06 2jw5A1 SER 31 HA 0.00 0.08 0.48 -0.75 4.49 4.30 2jw5A1 SER 31 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 2jw5A1 SER 31 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 2jw5A1 ASN 32 H 0.00 0.13 0.08 -0.55 8.53 8.20 2jw5A1 ASN 32 HA 0.00 0.20 0.81 -0.75 4.76 5.02 2jw5A1 ASN 32 HB2 -0.00 -0.01 0.15 -0.04 2.88 2.98 2jw5A1 ASN 32 HB3 -0.00 0.09 -0.00 -0.04 2.79 2.83 2jw5A1 ASN 32 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 2jw5A1 ASN 32 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 2jw5A1 SER 33 H 0.00 0.27 -0.22 -0.55 8.46 7.96 2jw5A1 SER 33 HA 0.00 0.17 0.77 -0.75 4.49 4.67 2jw5A1 SER 33 HB2 0.00 0.05 -0.15 -0.04 3.95 3.82 2jw5A1 SER 33 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2jw5A1 GLY 34 H 0.01 0.19 -0.10 -0.55 8.43 7.98 2jw5A1 GLY 34 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 2jw5A1 GLY 34 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 2jw5A1 GLU 35 H 0.01 0.20 0.02 -0.55 8.60 8.28 2jw5A1 GLU 35 HA 0.03 0.07 0.63 -0.75 4.29 4.25 2jw5A1 GLU 35 HB2 0.03 0.06 0.05 -0.04 2.09 2.20 2jw5A1 GLU 35 HB3 0.03 0.02 0.09 -0.04 1.99 2.08 2jw5A1 GLU 35 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 2jw5A1 GLU 35 HG3 0.01 0.02 0.15 -0.04 2.34 2.48 2jw5A1 GLU 36 H 0.03 0.30 0.26 -0.55 8.60 8.64 2jw5A1 GLU 36 HA 0.02 0.12 0.39 -0.75 4.29 4.07 2jw5A1 GLU 36 HB2 0.03 0.07 0.21 -0.04 2.09 2.36 2jw5A1 GLU 36 HB3 0.04 -0.12 0.05 -0.04 1.99 1.92 2jw5A1 GLU 36 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 2jw5A1 GLU 36 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 2jw5A1 ALA 37 H 0.06 0.08 -0.04 -0.55 8.40 7.96 2jw5A1 ALA 37 HA 0.15 0.04 0.33 -0.75 4.34 4.10 2jw5A1 ALA 37 HB3 0.05 0.08 -0.01 -0.04 1.41 1.49 2jw5A1 GLU 38 H 0.07 -0.11 -1.21 -0.55 8.60 6.80 2jw5A1 GLU 38 HA 0.08 -0.01 0.22 -0.75 4.29 3.83 2jw5A1 GLU 38 HB2 0.31 0.18 -0.24 -0.04 2.09 2.30 2jw5A1 GLU 38 HB3 0.16 0.03 0.06 -0.04 1.99 2.19 2jw5A1 GLU 38 HG2 0.07 0.01 -0.01 -0.04 2.34 2.37 2jw5A1 GLU 38 HG3 0.09 -0.14 -0.19 -0.04 2.34 2.06 2jw5A1 GLU 39 H 0.00 0.01 -1.34 -0.55 8.60 6.72 2jw5A1 GLU 39 HA -0.31 0.20 0.43 -0.75 4.29 3.86 2jw5A1 GLU 39 HB2 -0.02 0.03 -0.11 -0.04 2.09 1.95 2jw5A1 GLU 39 HB3 -0.09 -0.04 0.14 -0.04 1.99 1.96 2jw5A1 GLU 39 HG2 -0.09 0.02 0.09 -0.04 2.34 2.32 2jw5A1 GLU 39 HG3 -0.03 0.15 0.02 -0.04 2.34 2.44 2jw5A1 TRP 40 H -1.02 0.18 0.10 -0.55 7.97 6.68 2jw5A1 TRP 40 HA 0.00 0.21 0.72 -0.75 4.62 4.80 2jw5A1 TRP 40 HB2 -0.03 0.07 -0.02 -0.04 3.23 3.22 2jw5A1 TRP 40 HB3 -0.02 0.02 0.05 -0.04 3.23 3.23 2jw5A1 TRP 40 HD1 -0.04 0.08 0.06 -0.04 7.22 7.28 2jw5A1 TRP 40 HE1 -0.12 -0.03 0.16 -0.04 10.20 10.17 2jw5A1 TRP 40 HE3 -0.04 0.04 -0.13 -0.04 7.59 7.41 2jw5A1 TRP 40 HZ2 -0.81 -0.04 0.10 -0.04 7.44 6.66 2jw5A1 TRP 40 HZ3 -0.04 0.18 0.14 -0.04 7.13 7.38 2jw5A1 TRP 40 HH2 -0.37 -0.03 0.13 -0.04 7.19 6.88 2jw5A1 LEU 41 H -1.22 0.15 0.12 -0.55 8.37 6.88 2jw5A1 LEU 41 HA 0.10 0.10 0.36 -0.75 4.35 4.16 2jw5A1 LEU 41 HB2 -1.15 0.04 0.12 -0.04 1.64 0.61 2jw5A1 LEU 41 HB3 -0.47 0.03 -0.08 -0.04 1.64 1.08 2jw5A1 LEU 41 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 2jw5A1 LEU 41 HD13 0.22 -0.01 -0.10 -0.04 0.93 1.00 2jw5A1 LEU 41 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.75 2jw5A1 SER 42 H -0.26 0.08 -0.55 -0.55 8.46 7.19 2jw5A1 SER 42 HA -0.07 0.05 0.24 -0.75 4.49 3.96 2jw5A1 SER 42 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.92 2jw5A1 SER 42 HB3 -0.12 -0.00 -0.06 -0.04 3.93 3.71 2jw5A1 SER 43 H 0.02 0.23 -1.24 -0.55 8.46 6.91 2jw5A1 SER 43 HA 0.04 -0.00 0.36 -0.75 4.49 4.14 2jw5A1 SER 43 HB2 0.08 0.08 0.11 -0.04 3.95 4.17 2jw5A1 SER 43 HB3 0.09 -0.00 0.01 -0.04 3.93 3.99 2jw5A1 LEU 44 H 0.04 0.80 -0.24 -0.55 8.37 8.43 2jw5A1 LEU 44 HA 0.12 0.13 0.79 -0.75 4.35 4.63 2jw5A1 LEU 44 HB2 0.09 -0.13 -0.00 -0.04 1.64 1.56 2jw5A1 LEU 44 HB3 0.13 -0.00 -0.14 -0.04 1.64 1.58 2jw5A1 LEU 44 HG 0.07 0.17 -0.07 -0.04 1.64 1.77 2jw5A1 LEU 44 HD13 0.15 -0.05 -0.19 -0.04 0.93 0.81 2jw5A1 LEU 44 HD23 0.09 -0.05 -0.11 -0.04 0.89 0.78 2jw5A1 ARG 45 H 0.21 0.10 0.13 -0.55 8.46 8.34 2jw5A1 ARG 45 HA 0.07 0.25 0.98 -0.75 4.34 4.89 2jw5A1 ARG 45 HB2 0.08 0.00 0.15 -0.04 1.90 2.09 2jw5A1 ARG 45 HB3 0.10 -0.16 0.32 -0.04 1.80 2.01 2jw5A1 ARG 45 HG2 0.03 0.07 0.04 -0.04 1.67 1.76 2jw5A1 ARG 45 HG3 0.03 -0.10 -0.10 -0.04 1.67 1.46 2jw5A1 ARG 45 HD2 0.03 -0.14 -0.11 -0.04 3.22 2.96 2jw5A1 ARG 45 HD3 0.05 0.11 0.15 -0.04 3.22 3.49 2jw5A1 ALA 46 H 0.10 0.28 0.04 -0.55 8.40 8.26 2jw5A1 ALA 46 HA 0.18 0.08 0.66 -0.75 4.34 4.50 2jw5A1 ALA 46 HB3 0.19 -0.01 -0.06 -0.04 1.41 1.49 2jw5A1 HIS 47 H 0.16 0.07 0.03 -0.55 8.41 8.12 2jw5A1 HIS 47 HA 0.04 0.04 0.65 -0.75 4.63 4.60 2jw5A1 HIS 47 HB2 0.02 0.16 -0.07 -0.04 3.26 3.34 2jw5A1 HIS 47 HB3 0.01 0.13 0.21 -0.04 3.20 3.51 2jw5A1 HIS 47 HD2 0.00 0.07 -0.10 -0.04 6.97 6.90 2jw5A1 HIS 47 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.59 2jw5A1 VAL 48 H 0.38 0.21 0.08 -0.55 8.24 8.36 2jw5A1 VAL 48 HA -0.06 0.25 0.93 -0.75 4.13 4.50 2jw5A1 VAL 48 HB 0.12 0.03 0.07 -0.04 2.12 2.30 2jw5A1 VAL 48 HG13 0.08 -0.03 -0.20 -0.04 0.97 0.79 2jw5A1 VAL 48 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.80 2jw5A1 VAL 49 H -0.10 0.34 0.19 -0.55 8.24 8.12 2jw5A1 VAL 49 HA -0.04 0.20 0.65 -0.75 4.13 4.19 2jw5A1 VAL 49 HB -0.05 -0.21 0.27 -0.04 2.12 2.08 2jw5A1 VAL 49 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.76 2jw5A1 VAL 49 HG23 -0.22 0.13 -0.04 -0.04 0.95 0.79 2jw5A1 ARG 50 H 0.06 0.37 0.20 -0.55 8.46 8.54 2jw5A1 ARG 50 HA 0.04 -0.07 0.36 -0.75 4.34 3.91 2jw5A1 ARG 50 HB2 0.04 0.03 0.12 -0.04 1.90 2.06 2jw5A1 ARG 50 HB3 0.03 0.08 -0.01 -0.04 1.80 1.86 2jw5A1 ARG 50 HG2 0.04 0.06 0.02 -0.04 1.67 1.75 2jw5A1 ARG 50 HG3 0.06 -0.10 -0.02 -0.04 1.67 1.57 2jw5A1 ARG 50 HD2 0.11 0.08 0.17 -0.04 3.22 3.54 2jw5A1 ARG 50 HD3 0.07 0.03 0.09 -0.04 3.22 3.38 2jw5A1 THR 51 H 0.02 0.08 -0.14 -0.55 8.28 7.70 2jw5A1 THR 51 HA 0.01 0.14 0.34 -0.75 4.39 4.13 2jw5A1 THR 51 HB 0.01 0.05 0.01 -0.04 4.32 4.35 2jw5A1 THR 51 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2jw5A1 GLY 52 H 0.00 -0.08 -0.60 -0.55 8.43 7.20 2jw5A1 GLY 52 HA2 0.00 0.17 0.58 -0.51 4.01 4.25 2jw5A1 GLY 52 HA3 -0.01 -0.15 0.28 -0.51 4.01 3.62 2jw5A1 ILE 53 H 0.01 0.46 0.14 -0.55 8.25 8.31 2jw5A1 ILE 53 HA 0.04 0.01 0.43 -0.75 4.18 3.91 2jw5A1 ILE 53 HB 0.06 0.03 0.12 -0.04 1.89 2.06 2jw5A1 ILE 53 HG12 0.04 -0.12 0.00 -0.04 1.49 1.38 2jw5A1 ILE 53 HG13 0.01 0.08 0.11 -0.04 1.21 1.37 2jw5A1 ILE 53 HG23 0.12 -0.05 -0.16 -0.04 0.93 0.80 2jw5A1 ILE 53 HD13 0.09 0.02 -0.19 -0.04 0.88 0.76 2jw5A1 GLY 54 H 0.05 0.04 0.04 -0.55 8.43 8.01 2jw5A1 GLY 54 HA2 0.03 -0.10 0.26 -0.51 4.01 3.69 2jw5A1 GLY 54 HA3 0.03 0.29 0.28 -0.51 4.01 4.09 2jw5A1 ARG 55 H 0.04 -0.27 -0.79 -0.55 8.46 6.90 2jw5A1 ARG 55 HA 0.02 0.27 0.56 -0.75 4.34 4.43 2jw5A1 ARG 55 HB2 0.03 -0.41 0.15 -0.04 1.90 1.63 2jw5A1 ARG 55 HB3 0.03 0.10 0.09 -0.04 1.80 1.98 2jw5A1 ARG 55 HG2 0.04 0.46 0.11 -0.04 1.67 2.23 2jw5A1 ARG 55 HG3 0.06 -0.30 -0.04 -0.04 1.67 1.35 2jw5A1 ARG 55 HD2 0.04 0.11 0.08 -0.04 3.22 3.40 2jw5A1 ARG 55 HD3 0.06 -0.02 0.09 -0.04 3.22 3.30 2jw5A1 ALA 56 H 0.02 -0.27 -0.06 -0.55 8.40 7.55 2jw5A1 ALA 56 HA 0.00 0.16 0.29 -0.75 4.34 4.05 2jw5A1 ALA 56 HB3 0.00 0.05 -0.00 -0.04 1.41 1.42 2jw5A1 ARG 57 H -0.01 0.10 0.13 -0.55 8.46 8.12 2jw5A1 ARG 57 HA -0.05 0.29 0.83 -0.75 4.34 4.66 2jw5A1 ARG 57 HB2 -0.03 0.09 0.02 -0.04 1.90 1.94 2jw5A1 ARG 57 HB3 -0.04 -0.04 0.09 -0.04 1.80 1.77 2jw5A1 ARG 57 HG2 -0.13 -0.02 -0.20 -0.04 1.67 1.27 2jw5A1 ARG 57 HG3 -0.08 0.06 0.04 -0.04 1.67 1.65 2jw5A1 ARG 57 HD2 -0.04 0.04 -0.02 -0.04 3.22 3.16 2jw5A1 ARG 57 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 2jw5A1 ALA 58 H -0.01 0.04 0.13 -0.55 8.40 8.01 2jw5A1 ALA 58 HA -0.21 0.18 0.35 -0.75 4.34 3.91 2jw5A1 ALA 58 HB3 0.19 0.01 0.08 -0.04 1.41 1.65 2jw5A1 GLU 59 H 0.04 -0.08 -0.36 -0.55 8.60 7.65 2jw5A1 GLU 59 HA 0.11 0.01 0.28 -0.75 4.29 3.94 2jw5A1 GLU 59 HB2 0.03 0.12 -0.10 -0.04 2.09 2.10 2jw5A1 GLU 59 HB3 0.04 -0.08 -0.01 -0.04 1.99 1.91 2jw5A1 GLU 59 HG2 0.01 -0.40 -0.57 -0.04 2.34 1.33 2jw5A1 GLU 59 HG3 -0.01 0.07 -0.19 -0.04 2.34 2.18 2jw5A1 LEU 60 H -0.05 0.23 -0.50 -0.55 8.37 7.50 2jw5A1 LEU 60 HA -0.03 0.00 0.27 -0.75 4.35 3.84 2jw5A1 LEU 60 HB2 -0.09 0.05 0.12 -0.04 1.64 1.69 2jw5A1 LEU 60 HB3 -0.19 0.09 -0.03 -0.04 1.64 1.46 2jw5A1 LEU 60 HG -0.07 -0.12 0.10 -0.04 1.64 1.51 2jw5A1 LEU 60 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 2jw5A1 LEU 60 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 2jw5A1 PHE 61 H 0.00 0.52 -1.11 -0.55 8.34 7.20 2jw5A1 PHE 61 HA 0.00 0.02 0.32 -0.75 4.62 4.21 2jw5A1 PHE 61 HB2 0.03 0.05 0.12 -0.04 3.15 3.31 2jw5A1 PHE 61 HB3 0.05 -0.06 -0.09 -0.04 3.06 2.91 2jw5A1 PHE 61 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.21 2jw5A1 PHE 61 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.27 2jw5A1 PHE 61 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 2jw5A1 GLU 62 H 0.16 0.49 -0.00 -0.55 8.60 8.70 2jw5A1 GLU 62 HA 0.09 0.05 0.38 -0.75 4.29 4.05 2jw5A1 GLU 62 HB2 0.05 0.06 -0.07 -0.04 2.09 2.08 2jw5A1 GLU 62 HB3 0.09 -0.06 0.06 -0.04 1.99 2.05 2jw5A1 GLU 62 HG2 0.11 -0.03 0.13 -0.04 2.34 2.51 2jw5A1 GLU 62 HG3 0.06 -0.08 0.03 -0.04 2.34 2.31 2jw5A1 LYS 63 H 0.02 0.14 -0.31 -0.55 8.42 7.71 2jw5A1 LYS 63 HA -0.03 0.04 0.39 -0.75 4.32 3.97 2jw5A1 LYS 63 HB2 -0.03 0.09 0.17 -0.04 1.87 2.06 2jw5A1 LYS 63 HB3 -0.04 0.03 -0.02 -0.04 1.79 1.71 2jw5A1 LYS 63 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.41 2jw5A1 LYS 63 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 2jw5A1 LYS 63 HD2 0.01 -0.08 -0.12 -0.04 1.69 1.45 2jw5A1 LYS 63 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.51 2jw5A1 LYS 63 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 2jw5A1 LYS 63 HE3 0.00 0.05 -0.06 -0.04 2.99 2.94 2jw5A1 GLN 64 H -0.05 0.65 -0.11 -0.55 8.47 8.41 2jw5A1 GLN 64 HA -0.30 0.04 0.39 -0.75 4.36 3.74 2jw5A1 GLN 64 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 2jw5A1 GLN 64 HB3 -0.09 -0.00 -0.03 -0.04 2.02 1.86 2jw5A1 GLN 64 HG2 -0.08 0.05 -0.01 -0.04 2.40 2.33 2jw5A1 GLN 64 HG3 -0.06 -0.06 -0.07 -0.04 2.39 2.16 2jw5A1 GLN 64 HE21 0.08 -0.02 -0.04 -0.04 6.97 6.96 2jw5A1 GLN 64 HE22 0.13 0.01 -0.03 -0.04 7.69 7.76 2jw5A1 ILE 65 H -0.06 0.42 -0.22 -0.55 8.25 7.83 2jw5A1 ILE 65 HA -0.13 0.03 0.39 -0.75 4.18 3.73 2jw5A1 ILE 65 HB 0.01 0.06 0.16 -0.04 1.89 2.08 2jw5A1 ILE 65 HG12 0.08 -0.02 -0.06 -0.04 1.49 1.45 2jw5A1 ILE 65 HG13 0.09 0.17 0.04 -0.04 1.21 1.47 2jw5A1 ILE 65 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 2jw5A1 ILE 65 HD13 0.14 -0.06 -0.22 -0.04 0.88 0.70 2jw5A1 VAL 66 H -0.08 0.59 0.02 -0.55 8.24 8.22 2jw5A1 VAL 66 HA -0.07 0.14 0.21 -0.75 4.13 3.65 2jw5A1 VAL 66 HB -0.04 -0.04 -0.01 -0.04 2.12 1.98 2jw5A1 VAL 66 HG13 -0.02 -0.02 0.09 -0.04 0.97 0.98 2jw5A1 VAL 66 HG23 -0.05 0.01 0.08 -0.04 0.95 0.96 2jw5A1 GLN 67 H -0.16 0.60 -0.21 -0.55 8.47 8.15 2jw5A1 GLN 67 HA -0.04 -0.00 0.37 -0.75 4.36 3.93 2jw5A1 GLN 67 HB2 -0.08 0.01 0.13 -0.04 2.15 2.17 2jw5A1 GLN 67 HB3 -0.23 0.08 0.10 -0.04 2.02 1.93 2jw5A1 GLN 67 HG2 0.13 0.01 -0.03 -0.04 2.40 2.47 2jw5A1 GLN 67 HG3 0.02 -0.04 0.11 -0.04 2.39 2.44 2jw5A1 GLN 67 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2jw5A1 GLN 67 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.63 2jw5A1 HIS 68 H -0.22 0.28 -0.90 -0.55 8.41 7.02 2jw5A1 HIS 68 HA -0.22 0.10 0.76 -0.75 4.63 4.51 2jw5A1 HIS 68 HB2 -0.50 0.14 0.18 -0.04 3.26 3.05 2jw5A1 HIS 68 HB3 -1.43 -0.18 0.24 -0.04 3.20 1.79 2jw5A1 HIS 68 HD2 0.05 0.03 -0.35 -0.04 6.97 6.66 2jw5A1 HIS 68 HE1 0.23 -0.11 -0.03 -0.04 7.75 7.80 2jw5A1 GLY 69 H -0.11 0.63 -0.30 -0.55 8.43 8.10 2jw5A1 GLY 69 HA2 -0.09 0.04 0.31 -0.51 4.01 3.77 2jw5A1 GLY 69 HA3 -0.16 0.07 0.74 -0.51 4.01 4.16 2jw5A1 GLY 70 H -0.16 0.39 -0.11 -0.55 8.43 8.00 2jw5A1 GLY 70 HA2 -0.07 0.17 0.63 -0.51 4.01 4.23 2jw5A1 GLY 70 HA3 -0.09 -0.03 0.12 -0.51 4.01 3.50 2jw5A1 GLN 71 H -0.03 0.27 0.15 -0.55 8.47 8.31 2jw5A1 GLN 71 HA -0.02 -0.01 0.46 -0.75 4.36 4.03 2jw5A1 GLN 71 HB2 -0.02 0.03 0.10 -0.04 2.15 2.22 2jw5A1 GLN 71 HB3 -0.02 0.00 0.02 -0.04 2.02 1.98 2jw5A1 GLN 71 HG2 -0.03 -0.03 0.00 -0.04 2.40 2.30 2jw5A1 GLN 71 HG3 -0.03 0.11 0.00 -0.04 2.39 2.43 2jw5A1 GLN 71 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 2jw5A1 GLN 71 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 2jw5A1 LEU 72 H -0.01 0.15 0.23 -0.55 8.37 8.20 2jw5A1 LEU 72 HA -0.00 0.29 0.87 -0.75 4.35 4.75 2jw5A1 LEU 72 HB2 0.05 -0.14 0.01 -0.04 1.64 1.52 2jw5A1 LEU 72 HB3 0.06 0.13 -0.15 -0.04 1.64 1.64 2jw5A1 LEU 72 HG 0.01 0.13 -0.02 -0.04 1.64 1.71 2jw5A1 LEU 72 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2jw5A1 LEU 72 HD23 0.06 -0.04 -0.01 -0.04 0.89 0.87 2jw5A1 CYS 73 H -0.15 0.37 0.28 -0.55 8.50 8.46 2jw5A1 CYS 73 HA -0.11 0.06 0.59 -0.75 4.58 4.37 2jw5A1 CYS 73 HB2 -0.08 -0.04 -0.24 -0.04 2.97 2.56 2jw5A1 CYS 73 HB3 -0.10 -0.03 -0.12 -0.04 2.97 2.68 2jw5A1 PRO 74 HA -0.44 0.11 0.39 -0.51 4.44 3.99 2jw5A1 PRO 74 HB2 -0.01 -0.03 0.28 -0.04 2.28 2.48 2jw5A1 PRO 74 HB3 0.02 0.03 0.20 -0.04 2.02 2.23 2jw5A1 PRO 74 HG2 -0.05 -0.02 0.07 -0.04 2.03 1.99 2jw5A1 PRO 74 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 2jw5A1 PRO 74 HD2 -0.08 0.15 0.22 -0.04 3.68 3.93 2jw5A1 PRO 74 HD3 -0.06 0.13 0.20 -0.04 3.65 3.87 2jw5A1 ALA 75 H 0.01 0.26 0.22 -0.55 8.40 8.34 2jw5A1 ALA 75 HA 0.01 0.09 0.34 -0.75 4.34 4.03 2jw5A1 ALA 75 HB3 0.01 0.04 0.18 -0.04 1.41 1.60 2jw5A1 GLN 76 H -0.05 -0.09 -0.66 -0.55 8.47 7.13 2jw5A1 GLN 76 HA -0.02 0.09 0.32 -0.75 4.36 3.99 2jw5A1 GLN 76 HB2 -0.04 -0.05 -0.08 -0.04 2.15 1.94 2jw5A1 GLN 76 HB3 -0.03 0.01 0.00 -0.04 2.02 1.97 2jw5A1 GLN 76 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.37 2jw5A1 GLN 76 HG3 -0.02 -0.07 -0.01 -0.04 2.39 2.25 2jw5A1 GLN 76 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2jw5A1 GLN 76 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2jw5A1 GLY 77 H -0.10 0.82 -0.53 -0.55 8.43 8.08 2jw5A1 GLY 77 HA2 -0.06 -0.07 0.21 -0.51 4.01 3.57 2jw5A1 GLY 77 HA3 -0.08 0.07 0.24 -0.51 4.01 3.73 2jw5A1 PRO 78 HA -0.01 0.09 0.40 -0.51 4.44 4.41 2jw5A1 PRO 78 HB2 -0.01 -0.00 -0.02 -0.04 2.28 2.21 2jw5A1 PRO 78 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.08 2jw5A1 PRO 78 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 2jw5A1 PRO 78 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 2jw5A1 PRO 78 HD2 -0.02 0.01 0.09 -0.04 3.68 3.72 2jw5A1 PRO 78 HD3 -0.03 0.17 0.01 -0.04 3.65 3.75 2jw5A1 GLY 79 H -0.01 0.03 -0.60 -0.55 8.43 7.31 2jw5A1 GLY 79 HA2 0.00 0.17 0.55 -0.51 4.01 4.23 2jw5A1 GLY 79 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 2jw5A1 VAL 80 H -0.00 0.43 -0.12 -0.55 8.24 7.99 2jw5A1 VAL 80 HA 0.05 0.10 0.71 -0.75 4.13 4.24 2jw5A1 VAL 80 HB -0.02 -0.00 0.06 -0.04 2.12 2.11 2jw5A1 VAL 80 HG13 -0.00 0.06 0.09 -0.04 0.97 1.08 2jw5A1 VAL 80 HG23 0.12 0.00 -0.14 -0.04 0.95 0.90 2jw5A1 THR 81 H 0.04 0.29 0.22 -0.55 8.28 8.29 2jw5A1 THR 81 HA -0.10 0.15 0.73 -0.75 4.39 4.42 2jw5A1 THR 81 HB -0.09 0.06 0.03 -0.04 4.32 4.28 2jw5A1 THR 81 HG23 0.08 0.06 0.11 -0.04 1.22 1.43 2jw5A1 HIS 82 H 0.06 0.23 0.14 -0.55 8.41 8.29 2jw5A1 HIS 82 HA -0.25 0.30 0.99 -0.75 4.63 4.91 2jw5A1 HIS 82 HB2 -0.10 0.20 0.19 -0.04 3.26 3.51 2jw5A1 HIS 82 HB3 -0.60 -0.14 -0.02 -0.04 3.20 2.40 2jw5A1 HIS 82 HD2 -0.91 -0.08 -0.07 -0.04 6.97 5.86 2jw5A1 HIS 82 HE1 0.08 0.05 -0.04 -0.04 7.75 7.80 2jw5A1 ILE 83 H -0.17 0.13 0.28 -0.55 8.25 7.94 2jw5A1 ILE 83 HA -0.06 0.23 0.91 -0.75 4.18 4.50 2jw5A1 ILE 83 HB -0.05 -0.16 0.17 -0.04 1.89 1.80 2jw5A1 ILE 83 HG12 -0.03 0.04 -0.68 -0.04 1.49 0.77 2jw5A1 ILE 83 HG13 0.00 -0.01 -0.27 -0.04 1.21 0.90 2jw5A1 ILE 83 HG23 -0.13 -0.00 -0.18 -0.04 0.93 0.58 2jw5A1 ILE 83 HD13 0.10 0.09 -0.20 -0.04 0.88 0.83 2jw5A1 VAL 84 H -0.08 0.71 0.27 -0.55 8.24 8.58 2jw5A1 VAL 84 HA -0.07 0.24 0.62 -0.75 4.13 4.17 2jw5A1 VAL 84 HB -0.06 -0.03 0.05 -0.04 2.12 2.04 2jw5A1 VAL 84 HG13 -0.23 0.04 -0.26 -0.04 0.97 0.48 2jw5A1 VAL 84 HG23 0.10 -0.02 -0.13 -0.04 0.95 0.86 2jw5A1 VAL 85 H -0.05 0.28 0.30 -0.55 8.24 8.23 2jw5A1 VAL 85 HA -0.05 0.12 0.89 -0.75 4.13 4.33 2jw5A1 VAL 85 HB -0.02 -0.09 0.05 -0.04 2.12 2.01 2jw5A1 VAL 85 HG13 -0.06 0.03 -0.33 -0.04 0.97 0.57 2jw5A1 VAL 85 HG23 -0.00 0.05 -0.01 -0.04 0.95 0.94 2jw5A1 ASP 86 H -0.00 0.21 0.11 -0.55 8.40 8.18 2jw5A1 ASP 86 HA 0.04 0.09 0.45 -0.75 4.63 4.46 2jw5A1 ASP 86 HB2 0.04 -0.00 0.08 -0.04 2.71 2.79 2jw5A1 ASP 86 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 2jw5A1 GLU 87 H 0.01 0.04 -1.37 -0.55 8.60 6.74 2jw5A1 GLU 87 HA 0.04 0.05 0.26 -0.75 4.29 3.88 2jw5A1 GLU 87 HB2 0.04 0.22 0.17 -0.04 2.09 2.48 2jw5A1 GLU 87 HB3 0.05 0.04 0.10 -0.04 1.99 2.14 2jw5A1 GLU 87 HG2 0.06 -0.01 0.02 -0.04 2.34 2.36 2jw5A1 GLU 87 HG3 0.03 -0.08 -0.01 -0.04 2.34 2.25 2jw5A1 GLY 88 H 0.02 -0.05 -1.50 -0.55 8.43 6.35 2jw5A1 GLY 88 HA2 0.02 0.11 0.36 -0.51 4.01 3.98 2jw5A1 GLY 88 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 2jw5A1 MET 89 H 0.00 -0.06 -0.09 -0.55 8.47 7.77 2jw5A1 MET 89 HA -0.01 0.07 0.38 -0.75 4.52 4.20 2jw5A1 MET 89 HB2 -0.02 0.02 -0.02 -0.04 2.15 2.09 2jw5A1 MET 89 HB3 -0.01 -0.02 0.04 -0.04 2.03 2.00 2jw5A1 MET 89 HG2 -0.01 -0.16 -0.13 -0.04 2.63 2.28 2jw5A1 MET 89 HG3 -0.02 0.21 -0.44 -0.04 2.56 2.27 2jw5A1 MET 89 HE3 -0.02 -0.03 0.02 -0.04 2.10 2.03 2jw5A1 ASP 90 H -0.02 0.07 0.13 -0.55 8.40 8.04 2jw5A1 ASP 90 HA 0.03 0.25 0.50 -0.75 4.63 4.65 2jw5A1 ASP 90 HB2 -0.04 -0.07 0.09 -0.04 2.71 2.65 2jw5A1 ASP 90 HB3 0.01 -0.08 0.11 -0.04 2.70 2.69 2jw5A1 TYR 91 H 0.14 0.20 0.09 -0.55 8.29 8.17 2jw5A1 TYR 91 HA -0.02 0.13 0.37 -0.75 4.56 4.29 2jw5A1 TYR 91 HB2 0.01 -0.01 0.12 -0.04 3.06 3.14 2jw5A1 TYR 91 HB3 -0.02 -0.04 0.04 -0.04 2.98 2.92 2jw5A1 TYR 91 HD2 -0.05 -0.05 -0.14 -0.04 7.15 6.87 2jw5A1 TYR 91 HE2 -0.05 0.04 -0.03 -0.04 6.85 6.77 2jw5A1 GLU 92 H -0.37 0.12 -0.09 -0.55 8.60 7.72 2jw5A1 GLU 92 HA -1.22 0.15 0.32 -0.75 4.29 2.78 2jw5A1 GLU 92 HB2 -0.25 0.08 -0.01 -0.04 2.09 1.87 2jw5A1 GLU 92 HB3 -0.29 0.08 0.08 -0.04 1.99 1.82 2jw5A1 GLU 92 HG2 -0.13 -0.17 -0.01 -0.04 2.34 1.99 2jw5A1 GLU 92 HG3 -0.15 0.02 -0.13 -0.04 2.34 2.05 2jw5A1 ARG 93 H -0.19 -0.00 -0.61 -0.55 8.46 7.11 2jw5A1 ARG 93 HA -0.11 0.12 0.49 -0.75 4.34 4.08 2jw5A1 ARG 93 HB2 -0.07 0.02 0.03 -0.04 1.90 1.84 2jw5A1 ARG 93 HB3 -0.07 0.03 0.04 -0.04 1.80 1.76 2jw5A1 ARG 93 HG2 -0.05 -0.03 -0.27 -0.04 1.67 1.28 2jw5A1 ARG 93 HG3 -0.05 0.03 0.01 -0.04 1.67 1.62 2jw5A1 ARG 93 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.17 2jw5A1 ARG 93 HD3 -0.03 -0.09 -0.01 -0.04 3.22 3.05 2jw5A1 ALA 94 H -0.12 0.57 -0.12 -0.55 8.40 8.18 2jw5A1 ALA 94 HA -0.05 -0.10 0.24 -0.75 4.34 3.67 2jw5A1 ALA 94 HB3 -0.03 0.06 -0.00 -0.04 1.41 1.39 2jw5A1 LEU 95 H -0.16 0.25 -0.88 -0.55 8.37 7.04 2jw5A1 LEU 95 HA -0.03 0.03 0.32 -0.75 4.35 3.92 2jw5A1 LEU 95 HB2 -0.13 0.12 0.14 -0.04 1.64 1.72 2jw5A1 LEU 95 HB3 -0.06 0.15 0.03 -0.04 1.64 1.72 2jw5A1 LEU 95 HG -0.11 -0.00 -0.05 -0.04 1.64 1.44 2jw5A1 LEU 95 HD13 0.02 0.00 -0.20 -0.04 0.93 0.72 2jw5A1 LEU 95 HD23 -0.29 -0.05 -0.10 -0.04 0.89 0.41 2jw5A1 ARG 96 H -0.07 0.27 0.01 -0.55 8.46 8.13 2jw5A1 ARG 96 HA -0.02 0.03 0.49 -0.75 4.34 4.09 2jw5A1 ARG 96 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 2jw5A1 ARG 96 HB3 -0.04 0.03 0.07 -0.04 1.80 1.82 2jw5A1 ARG 96 HG2 -0.06 0.14 0.19 -0.04 1.67 1.89 2jw5A1 ARG 96 HG3 -0.03 -0.00 -0.22 -0.04 1.67 1.37 2jw5A1 ARG 96 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.11 2jw5A1 ARG 96 HD3 -0.04 0.02 0.02 -0.04 3.22 3.17 2jw5A1 LEU 97 H -0.04 0.58 -0.24 -0.55 8.37 8.12 2jw5A1 LEU 97 HA -0.02 0.06 0.36 -0.75 4.35 4.00 2jw5A1 LEU 97 HB2 -0.04 0.11 -0.20 -0.04 1.64 1.46 2jw5A1 LEU 97 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.46 2jw5A1 LEU 97 HG -0.02 -0.10 -0.11 -0.04 1.64 1.37 2jw5A1 LEU 97 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 2jw5A1 LEU 97 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.76 2jw5A1 LEU 98 H -0.01 0.65 -0.27 -0.55 8.37 8.18 2jw5A1 LEU 98 HA 0.05 0.00 0.65 -0.75 4.35 4.30 2jw5A1 LEU 98 HB2 0.09 -0.12 0.03 -0.04 1.64 1.60 2jw5A1 LEU 98 HB3 -0.03 0.04 0.02 -0.04 1.64 1.63 2jw5A1 LEU 98 HG 0.05 0.13 -0.54 -0.04 1.64 1.23 2jw5A1 LEU 98 HD13 0.22 -0.02 -0.13 -0.04 0.93 0.96 2jw5A1 LEU 98 HD23 0.04 0.03 -0.16 -0.04 0.89 0.75 2jw5A1 ARG 99 H 0.01 0.17 -0.84 -0.55 8.46 7.25 2jw5A1 ARG 99 HA 0.01 0.03 0.30 -0.75 4.34 3.92 2jw5A1 ARG 99 HB2 0.03 0.08 0.37 -0.04 1.90 2.34 2jw5A1 ARG 99 HB3 0.01 -0.04 0.17 -0.04 1.80 1.90 2jw5A1 ARG 99 HG2 0.03 -0.07 -0.65 -0.04 1.67 0.93 2jw5A1 ARG 99 HG3 0.02 -0.07 -0.08 -0.04 1.67 1.50 2jw5A1 ARG 99 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 2jw5A1 ARG 99 HD3 0.01 0.32 -0.01 -0.04 3.22 3.49 2jw5A1 LEU 100 H 0.00 0.72 0.19 -0.55 8.37 8.73 2jw5A1 LEU 100 HA 0.01 0.18 0.79 -0.75 4.35 4.57 2jw5A1 LEU 100 HB2 0.04 0.01 -0.35 -0.04 1.64 1.29 2jw5A1 LEU 100 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 2jw5A1 LEU 100 HG 0.01 -0.12 -0.04 -0.04 1.64 1.46 2jw5A1 LEU 100 HD13 0.01 0.00 0.09 -0.04 0.93 1.00 2jw5A1 LEU 100 HD23 0.03 -0.05 -0.24 -0.04 0.89 0.58 2jw5A1 PRO 101 HA -0.01 0.03 0.38 -0.51 4.44 4.33 2jw5A1 PRO 101 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 2jw5A1 PRO 101 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.01 2jw5A1 PRO 101 HG2 0.00 0.08 -0.02 -0.04 2.03 2.05 2jw5A1 PRO 101 HG3 -0.00 0.02 0.02 -0.04 2.03 2.02 2jw5A1 PRO 101 HD2 0.00 0.20 0.18 -0.04 3.68 4.03 2jw5A1 PRO 101 HD3 0.00 0.13 0.04 -0.04 3.65 3.79 2jw5A1 GLN 102 H 0.01 0.15 -0.50 -0.55 8.47 7.59 2jw5A1 GLN 102 HA 0.03 -0.01 0.33 -0.75 4.36 3.96 2jw5A1 GLN 102 HB2 0.02 0.07 -0.03 -0.04 2.15 2.17 2jw5A1 GLN 102 HB3 0.02 0.18 0.05 -0.04 2.02 2.23 2jw5A1 GLN 102 HG2 0.01 -0.15 -0.36 -0.04 2.40 1.85 2jw5A1 GLN 102 HG3 0.01 0.06 -0.21 -0.04 2.39 2.21 2jw5A1 GLN 102 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.83 2jw5A1 GLN 102 HE22 0.00 -0.00 -0.10 -0.04 7.69 7.56 2jw5A1 LEU 103 H 0.05 0.07 0.05 -0.55 8.37 7.99 2jw5A1 LEU 103 HA 0.02 0.15 0.57 -0.75 4.35 4.34 2jw5A1 LEU 103 HB2 0.03 0.06 -0.06 -0.04 1.64 1.63 2jw5A1 LEU 103 HB3 0.00 0.06 -0.08 -0.04 1.64 1.58 2jw5A1 LEU 103 HG 0.05 -0.04 -0.22 -0.04 1.64 1.39 2jw5A1 LEU 103 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 2jw5A1 LEU 103 HD23 0.04 -0.00 -0.28 -0.04 0.89 0.61 2jw5A1 PRO 104 HA -0.00 0.04 0.28 -0.51 4.44 4.24 2jw5A1 PRO 104 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 2jw5A1 PRO 104 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 2jw5A1 PRO 104 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 2jw5A1 PRO 104 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2jw5A1 PRO 104 HD2 -0.01 0.12 0.13 -0.04 3.68 3.88 2jw5A1 PRO 104 HD3 0.00 0.17 0.23 -0.04 3.65 4.01 2jw5A1 PRO 105 HA -0.02 0.04 0.41 -0.51 4.44 4.36 2jw5A1 PRO 105 HB2 -0.02 0.01 0.05 -0.04 2.28 2.29 2jw5A1 PRO 105 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 2jw5A1 PRO 105 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2jw5A1 PRO 105 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2jw5A1 PRO 105 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 2jw5A1 PRO 105 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 2jw5A1 GLY 106 H -0.04 0.12 0.13 -0.55 8.43 8.10 2jw5A1 GLY 106 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 2jw5A1 GLY 106 HA3 -0.06 0.04 0.42 -0.51 4.01 3.91 2jw5A1 ALA 107 H -0.07 0.71 -0.58 -0.55 8.40 7.91 2jw5A1 ALA 107 HA -0.18 -0.05 0.42 -0.75 4.34 3.77 2jw5A1 ALA 107 HB3 -0.06 0.05 -0.10 -0.04 1.41 1.26 2jw5A1 GLN 108 H -0.29 0.64 0.38 -0.55 8.47 8.66 2jw5A1 GLN 108 HA -0.11 0.15 0.91 -0.75 4.36 4.55 2jw5A1 GLN 108 HB2 -0.24 -0.10 -0.01 -0.04 2.15 1.76 2jw5A1 GLN 108 HB3 -0.15 -0.12 0.07 -0.04 2.02 1.78 2jw5A1 GLN 108 HG2 -0.14 0.26 -0.11 -0.04 2.40 2.37 2jw5A1 GLN 108 HG3 -0.18 -0.01 -0.28 -0.04 2.39 1.88 2jw5A1 GLN 108 HE21 -0.17 0.02 -0.01 -0.04 6.97 6.77 2jw5A1 GLN 108 HE22 -0.13 -0.10 -0.02 -0.04 7.69 7.40 2jw5A1 LEU 109 H -0.07 0.14 0.16 -0.55 8.37 8.05 2jw5A1 LEU 109 HA -0.09 0.10 1.06 -0.75 4.35 4.66 2jw5A1 LEU 109 HB2 0.08 -0.21 0.21 -0.04 1.64 1.69 2jw5A1 LEU 109 HB3 0.03 0.10 0.07 -0.04 1.64 1.79 2jw5A1 LEU 109 HG 0.02 0.13 -0.26 -0.04 1.64 1.50 2jw5A1 LEU 109 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 2jw5A1 LEU 109 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.90 2jw5A1 VAL 110 H -0.19 0.17 0.24 -0.55 8.24 7.91 2jw5A1 VAL 110 HA -0.05 0.14 0.91 -0.75 4.13 4.38 2jw5A1 VAL 110 HB -0.13 -0.08 0.09 -0.04 2.12 1.96 2jw5A1 VAL 110 HG13 -0.71 0.01 -0.20 -0.04 0.97 0.03 2jw5A1 VAL 110 HG23 -0.56 0.06 -0.20 -0.04 0.95 0.21 2jw5A1 LYS 111 H 0.16 0.26 0.28 -0.55 8.42 8.57 2jw5A1 LYS 111 HA 0.02 0.12 1.01 -0.75 4.32 4.71 2jw5A1 LYS 111 HB2 0.18 0.06 0.25 -0.04 1.87 2.32 2jw5A1 LYS 111 HB3 0.07 -0.18 0.28 -0.04 1.79 1.92 2jw5A1 LYS 111 HG2 0.06 -0.05 0.05 -0.04 1.46 1.47 2jw5A1 LYS 111 HG3 0.09 0.12 -0.05 -0.04 1.46 1.58 2jw5A1 LYS 111 HD2 0.10 -0.07 0.06 -0.04 1.69 1.73 2jw5A1 LYS 111 HD3 0.08 0.08 -0.02 -0.04 1.68 1.78 2jw5A1 LYS 111 HE2 0.15 0.06 -0.35 -0.04 2.99 2.81 2jw5A1 LYS 111 HE3 0.24 -0.11 0.05 -0.04 2.99 3.13 2jw5A1 SER 112 H -0.01 0.29 0.27 -0.55 8.46 8.46 2jw5A1 SER 112 HA -0.41 0.07 0.43 -0.75 4.49 3.83 2jw5A1 SER 112 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 2jw5A1 SER 112 HB3 -0.05 0.05 0.10 -0.04 3.93 3.99 2jw5A1 ALA 113 H -0.04 0.12 -0.09 -0.55 8.40 7.85 2jw5A1 ALA 113 HA -0.17 0.09 0.35 -0.75 4.34 3.85 2jw5A1 ALA 113 HB3 -0.52 0.04 0.04 -0.04 1.41 0.93 2jw5A1 TRP 114 H 0.05 0.07 -0.35 -0.55 7.97 7.20 2jw5A1 TRP 114 HA -0.14 0.07 0.29 -0.75 4.62 4.09 2jw5A1 TRP 114 HB2 0.21 -0.03 0.05 -0.04 3.23 3.42 2jw5A1 TRP 114 HB3 -0.00 0.15 0.07 -0.04 3.23 3.41 2jw5A1 TRP 114 HD1 0.21 0.02 -0.29 -0.04 7.22 7.12 2jw5A1 TRP 114 HE1 0.08 0.29 -0.08 -0.04 10.20 10.45 2jw5A1 TRP 114 HE3 -0.08 -0.03 -0.22 -0.04 7.59 7.22 2jw5A1 TRP 114 HZ2 -0.38 0.06 -0.07 -0.04 7.44 7.00 2jw5A1 TRP 114 HZ3 -0.07 -0.04 -0.12 -0.04 7.13 6.85 2jw5A1 TRP 114 HH2 -0.34 0.06 -0.15 -0.04 7.19 6.72 2jw5A1 LEU 115 H 0.21 0.27 -0.24 -0.55 8.37 8.06 2jw5A1 LEU 115 HA -0.43 0.06 0.32 -0.75 4.35 3.55 2jw5A1 LEU 115 HB2 -0.06 -0.01 0.09 -0.04 1.64 1.61 2jw5A1 LEU 115 HB3 -0.56 0.04 0.06 -0.04 1.64 1.13 2jw5A1 LEU 115 HG 0.25 -0.01 -0.06 -0.04 1.64 1.79 2jw5A1 LEU 115 HD13 -0.17 -0.00 -0.13 -0.04 0.93 0.58 2jw5A1 LEU 115 HD23 0.12 0.02 -0.19 -0.04 0.89 0.81 2jw5A1 SER 116 H -0.05 0.54 -0.09 -0.55 8.46 8.31 2jw5A1 SER 116 HA 0.23 0.01 0.32 -0.75 4.49 4.29 2jw5A1 SER 116 HB2 -0.06 0.12 0.15 -0.04 3.95 4.12 2jw5A1 SER 116 HB3 0.05 -0.02 0.02 -0.04 3.93 3.94 2jw5A1 LEU 117 H -0.21 0.46 -0.20 -0.55 8.37 7.88 2jw5A1 LEU 117 HA -0.12 -0.04 0.40 -0.75 4.35 3.84 2jw5A1 LEU 117 HB2 -0.32 0.13 0.10 -0.04 1.64 1.51 2jw5A1 LEU 117 HB3 -0.14 -0.04 -0.01 -0.04 1.64 1.42 2jw5A1 LEU 117 HG -0.27 0.22 0.10 -0.04 1.64 1.66 2jw5A1 LEU 117 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2jw5A1 LEU 117 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.75 2jw5A1 CYS 118 H -0.57 0.52 -0.10 -0.55 8.50 7.79 2jw5A1 CYS 118 HA -0.30 0.11 0.33 -0.75 4.58 3.97 2jw5A1 CYS 118 HB2 -0.52 0.10 0.10 -0.04 2.97 2.62 2jw5A1 CYS 118 HB3 -0.43 0.00 0.06 -0.04 2.97 2.56 2jw5A1 LEU 119 H -0.06 0.43 -0.58 -0.55 8.37 7.62 2jw5A1 LEU 119 HA 0.42 0.07 0.58 -0.75 4.35 4.66 2jw5A1 LEU 119 HB2 0.12 0.10 0.17 -0.04 1.64 1.98 2jw5A1 LEU 119 HB3 0.33 -0.05 0.00 -0.04 1.64 1.88 2jw5A1 LEU 119 HG 0.11 0.24 -0.08 -0.04 1.64 1.87 2jw5A1 LEU 119 HD13 0.23 -0.04 -0.09 -0.04 0.93 0.99 2jw5A1 LEU 119 HD23 0.31 -0.00 -0.19 -0.04 0.89 0.97 2jw5A1 GLN 120 H -0.02 0.52 0.20 -0.55 8.47 8.62 2jw5A1 GLN 120 HA -0.09 0.06 0.51 -0.75 4.36 4.09 2jw5A1 GLN 120 HB2 -0.07 -0.07 0.17 -0.04 2.15 2.15 2jw5A1 GLN 120 HB3 -0.06 -0.02 0.02 -0.04 2.02 1.91 2jw5A1 GLN 120 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.35 2jw5A1 GLN 120 HG3 -0.01 0.09 0.06 -0.04 2.39 2.50 2jw5A1 GLN 120 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2jw5A1 GLN 120 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2jw5A1 GLU 121 H -0.11 0.60 0.17 -0.55 8.60 8.71 2jw5A1 GLU 121 HA -0.12 0.06 0.38 -0.75 4.29 3.85 2jw5A1 GLU 121 HB2 -0.11 0.00 -0.21 -0.04 2.09 1.73 2jw5A1 GLU 121 HB3 -0.08 -0.03 0.00 -0.04 1.99 1.84 2jw5A1 GLU 121 HG2 -0.06 0.02 -0.04 -0.04 2.34 2.21 2jw5A1 GLU 121 HG3 -0.08 -0.05 0.06 -0.04 2.34 2.23 2jw5A1 ARG 122 H -0.21 0.09 -1.47 -0.55 8.46 6.32 2jw5A1 ARG 122 HA -0.11 0.23 0.32 -0.75 4.34 4.03 2jw5A1 ARG 122 HB2 -0.54 -0.03 -0.13 -0.04 1.90 1.16 2jw5A1 ARG 122 HB3 -1.11 -0.11 0.16 -0.04 1.80 0.70 2jw5A1 ARG 122 HG2 -1.71 0.10 0.16 -0.04 1.67 0.18 2jw5A1 ARG 122 HG3 -0.64 0.18 -0.00 -0.04 1.67 1.16 2jw5A1 ARG 122 HD2 -0.85 -0.06 0.03 -0.04 3.22 2.30 2jw5A1 ARG 122 HD3 -2.50 -0.08 0.07 -0.04 3.22 0.68 2jw5A1 ARG 123 H -0.04 0.14 -0.36 -0.55 8.46 7.64 2jw5A1 ARG 123 HA 0.06 0.11 0.46 -0.75 4.34 4.22 2jw5A1 ARG 123 HB2 0.01 -0.17 0.10 -0.04 1.90 1.80 2jw5A1 ARG 123 HB3 -0.04 0.28 -0.17 -0.04 1.80 1.83 2jw5A1 ARG 123 HG2 -0.07 -0.03 -0.36 -0.04 1.67 1.17 2jw5A1 ARG 123 HG3 -0.02 -0.15 -0.57 -0.04 1.67 0.89 2jw5A1 ARG 123 HD2 -0.02 -0.13 -0.15 -0.04 3.22 2.87 2jw5A1 ARG 123 HD3 -0.01 -0.03 -0.11 -0.04 3.22 3.03 2jw5A1 LEU 124 H 0.05 0.20 0.02 -0.55 8.37 8.09 2jw5A1 LEU 124 HA 0.07 0.14 0.83 -0.75 4.35 4.64 2jw5A1 LEU 124 HB2 0.13 0.06 -0.03 -0.04 1.64 1.76 2jw5A1 LEU 124 HB3 0.13 -0.02 0.15 -0.04 1.64 1.86 2jw5A1 LEU 124 HG 0.36 0.08 -0.19 -0.04 1.64 1.85 2jw5A1 LEU 124 HD13 0.25 0.01 -0.07 -0.04 0.93 1.09 2jw5A1 LEU 124 HD23 0.21 -0.01 -0.06 -0.04 0.89 1.00 2jw5A1 VAL 125 H -0.09 0.19 -0.04 -0.55 8.24 7.76 2jw5A1 VAL 125 HA 0.09 0.10 0.46 -0.75 4.13 4.03 2jw5A1 VAL 125 HB 0.18 0.02 -0.06 -0.04 2.12 2.22 2jw5A1 VAL 125 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 2jw5A1 VAL 125 HG23 -0.37 -0.00 -0.03 -0.04 0.95 0.50 2jw5A1 ASP 126 H 0.14 0.14 0.10 -0.55 8.40 8.23 2jw5A1 ASP 126 HA 0.16 0.08 0.40 -0.75 4.63 4.52 2jw5A1 ASP 126 HB2 0.07 0.10 0.12 -0.04 2.71 2.95 2jw5A1 ASP 126 HB3 0.06 -0.00 0.12 -0.04 2.70 2.83 2jw5A1 VAL 127 H 0.16 0.25 0.19 -0.55 8.24 8.29 2jw5A1 VAL 127 HA 0.28 0.06 0.34 -0.75 4.13 4.05 2jw5A1 VAL 127 HB -0.14 -0.02 -0.08 -0.04 2.12 1.84 2jw5A1 VAL 127 HG13 -0.05 0.05 0.00 -0.04 0.97 0.94 2jw5A1 VAL 127 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.82 2jw5A1 ALA 128 H 0.01 0.13 -0.12 -0.55 8.40 7.87 2jw5A1 ALA 128 HA -0.05 0.09 0.28 -0.75 4.34 3.91 2jw5A1 ALA 128 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2jw5A1 GLY 129 H -0.04 0.15 -1.25 -0.55 8.43 6.74 2jw5A1 GLY 129 HA2 -0.37 0.07 0.44 -0.51 4.01 3.65 2jw5A1 GLY 129 HA3 -0.63 0.04 0.23 -0.51 4.01 3.14 2jw5A1 PHE 130 H 0.05 0.50 0.04 -0.55 8.34 8.38 2jw5A1 PHE 130 HA 0.07 0.24 0.74 -0.75 4.62 4.92 2jw5A1 PHE 130 HB2 0.20 -0.15 0.14 -0.04 3.15 3.29 2jw5A1 PHE 130 HB3 0.10 -0.10 0.17 -0.04 3.06 3.20 2jw5A1 PHE 130 HD2 0.17 0.03 -0.07 -0.04 7.28 7.37 2jw5A1 PHE 130 HE2 0.06 0.03 -0.09 -0.04 7.38 7.34 2jw5A1 PHE 130 HZ 0.04 0.03 -0.08 -0.04 7.32 7.26 2jw5A1 SER 131 H 0.03 0.30 -0.15 -0.55 8.46 8.09 2jw5A1 SER 131 HA 0.04 0.08 0.97 -0.75 4.49 4.82 2jw5A1 SER 131 HB2 -0.03 -0.12 -0.23 -0.04 3.95 3.53 2jw5A1 SER 131 HB3 -0.01 -0.01 -0.23 -0.04 3.93 3.64 2jw5A1 ILE 132 H 0.06 0.30 0.17 -0.55 8.25 8.23 2jw5A1 ILE 132 HA 0.07 0.16 0.47 -0.75 4.18 4.13 2jw5A1 ILE 132 HB 0.13 -0.13 0.21 -0.04 1.89 2.07 2jw5A1 ILE 132 HG12 0.06 0.10 -0.03 -0.04 1.49 1.58 2jw5A1 ILE 132 HG13 0.07 0.01 -0.02 -0.04 1.21 1.22 2jw5A1 ILE 132 HG23 0.09 -0.03 -0.04 -0.04 0.93 0.90 2jw5A1 ILE 132 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 2jw5A1 PHE 133 H 0.07 0.11 0.11 -0.55 8.34 8.08 2jw5A1 PHE 133 HA -0.54 0.03 0.41 -0.75 4.62 3.77 2jw5A1 PHE 133 HB2 -0.17 -0.03 -0.11 -0.04 3.15 2.79 2jw5A1 PHE 133 HB3 -0.11 0.29 -0.14 -0.04 3.06 3.06 2jw5A1 PHE 133 HD2 -0.25 0.01 0.04 -0.04 7.28 7.04 2jw5A1 PHE 133 HE2 -0.11 0.01 0.01 -0.04 7.38 7.24 2jw5A1 PHE 133 HZ -0.07 0.00 0.00 -0.04 7.32 7.21 2jw5A1 ILE 134 H -0.02 0.75 -0.99 -0.55 8.25 7.43 2jw5A1 ILE 134 HA -0.05 -0.13 0.29 -0.75 4.18 3.53 2jw5A1 ILE 134 HB -1.02 0.03 -0.24 -0.04 1.89 0.62 2jw5A1 ILE 134 HG12 -0.09 -0.09 0.20 -0.04 1.49 1.47 2jw5A1 ILE 134 HG13 -0.45 0.00 0.17 -0.04 1.21 0.90 2jw5A1 ILE 134 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.53 2jw5A1 ILE 134 HD13 -0.06 -0.03 0.05 -0.04 0.88 0.81 2jw5A1 PRO 135 HA -0.01 0.08 0.27 -0.51 4.44 4.26 2jw5A1 PRO 135 HB2 0.05 0.05 0.11 -0.04 2.28 2.44 2jw5A1 PRO 135 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 2jw5A1 PRO 135 HG2 0.14 0.19 0.14 -0.04 2.03 2.45 2jw5A1 PRO 135 HG3 0.24 0.00 0.07 -0.04 2.03 2.30 2jw5A1 PRO 135 HD2 -0.00 0.11 0.17 -0.04 3.68 3.91 2jw5A1 PRO 135 HD3 -0.17 0.09 0.03 -0.04 3.65 3.56