============================================================================= 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 3.537 6.782 0.493 -99.200 -91.000 TRP6 11 1.020 5.111 6.747 2.294 -99.200 -91.000 HIS 18 0.900 17.180 18.827 6.405 -99.200 -91.000 PHE 32 1.000 14.866 5.866 8.826 -99.200 -91.000 HIS 39 0.900 9.152 5.163 0.166 -99.200 -91.000 HIS 53 0.900 6.266 16.761 8.948 -99.200 -91.000 TYR 62 0.840 14.589 24.571 18.942 -99.200 -91.000 TRP 85 1.040 6.861 11.953 12.216 -99.200 -91.000 TRP6 85 1.020 7.544 12.373 9.960 -99.200 -91.000 PHE 101 1.000 7.374 8.772 17.948 -99.200 -91.000 PHE 104 1.000 9.019 24.031 21.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jw5A2 GLY 30 HA2 0.01 -0.06 0.20 -0.51 4.01 3.66 2jw5A2 GLY 30 HA3 0.01 -0.07 0.20 -0.51 4.01 3.64 2jw5A2 SER 31 H 0.00 0.17 0.11 -0.55 8.46 8.20 2jw5A2 SER 31 HA 0.01 0.21 0.55 -0.75 4.49 4.50 2jw5A2 SER 31 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2jw5A2 SER 31 HB3 0.00 0.03 0.11 -0.04 3.93 4.04 2jw5A2 ASN 32 H 0.01 0.02 -0.39 -0.55 8.53 7.63 2jw5A2 ASN 32 HA 0.00 0.16 0.61 -0.75 4.76 4.79 2jw5A2 ASN 32 HB2 0.01 -0.01 -0.00 -0.04 2.88 2.84 2jw5A2 ASN 32 HB3 0.01 0.01 0.13 -0.04 2.79 2.90 2jw5A2 ASN 32 HD21 0.00 0.02 -0.01 -0.04 7.03 6.99 2jw5A2 ASN 32 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 2jw5A2 SER 33 H 0.01 0.39 -0.55 -0.55 8.46 7.76 2jw5A2 SER 33 HA 0.01 0.10 0.58 -0.75 4.49 4.43 2jw5A2 SER 33 HB2 0.01 0.11 -0.19 -0.04 3.95 3.85 2jw5A2 SER 33 HB3 0.01 -0.03 -0.08 -0.04 3.93 3.79 2jw5A2 GLY 34 H 0.01 0.12 0.08 -0.55 8.43 8.10 2jw5A2 GLY 34 HA2 0.01 0.11 0.43 -0.51 4.01 4.05 2jw5A2 GLY 34 HA3 0.01 0.01 0.32 -0.51 4.01 3.83 2jw5A2 GLU 35 H 0.01 0.01 -0.23 -0.55 8.60 7.84 2jw5A2 GLU 35 HA 0.01 0.12 0.39 -0.75 4.29 4.06 2jw5A2 GLU 35 HB2 0.01 0.00 0.05 -0.04 2.09 2.12 2jw5A2 GLU 35 HB3 0.01 0.20 0.07 -0.04 1.99 2.22 2jw5A2 GLU 35 HG2 0.01 -0.13 -0.42 -0.04 2.34 1.76 2jw5A2 GLU 35 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2jw5A2 GLU 36 H 0.02 0.24 0.01 -0.55 8.60 8.32 2jw5A2 GLU 36 HA 0.02 0.11 0.46 -0.75 4.29 4.13 2jw5A2 GLU 36 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 2jw5A2 GLU 36 HB3 0.03 0.03 0.08 -0.04 1.99 2.08 2jw5A2 GLU 36 HG2 0.03 0.02 0.12 -0.04 2.34 2.46 2jw5A2 GLU 36 HG3 0.04 -0.10 -0.08 -0.04 2.34 2.16 2jw5A2 ALA 37 H 0.03 0.08 -0.11 -0.55 8.40 7.85 2jw5A2 ALA 37 HA 0.04 0.04 0.26 -0.75 4.34 3.92 2jw5A2 ALA 37 HB3 0.02 0.05 -0.05 -0.04 1.41 1.40 2jw5A2 GLU 38 H 0.08 -0.22 -1.12 -0.55 8.60 6.79 2jw5A2 GLU 38 HA 0.30 0.17 0.44 -0.75 4.29 4.45 2jw5A2 GLU 38 HB2 0.10 -0.05 0.10 -0.04 2.09 2.20 2jw5A2 GLU 38 HB3 0.29 -0.04 0.20 -0.04 1.99 2.40 2jw5A2 GLU 38 HG2 0.17 0.05 0.03 -0.04 2.34 2.55 2jw5A2 GLU 38 HG3 0.09 0.24 0.01 -0.04 2.34 2.63 2jw5A2 GLU 39 H 0.01 0.11 0.08 -0.55 8.60 8.25 2jw5A2 GLU 39 HA -0.19 0.17 0.48 -0.75 4.29 3.99 2jw5A2 GLU 39 HB2 -0.00 -0.08 -0.09 -0.04 2.09 1.88 2jw5A2 GLU 39 HB3 0.03 0.18 0.01 -0.04 1.99 2.17 2jw5A2 GLU 39 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.30 2jw5A2 GLU 39 HG3 -0.06 0.02 0.13 -0.04 2.34 2.38 2jw5A2 TRP 40 H -0.96 0.11 0.07 -0.55 7.97 6.64 2jw5A2 TRP 40 HA 0.01 0.26 0.86 -0.75 4.62 4.99 2jw5A2 TRP 40 HB2 -0.01 0.03 -0.06 -0.04 3.23 3.15 2jw5A2 TRP 40 HB3 -0.02 0.12 0.02 -0.04 3.23 3.32 2jw5A2 TRP 40 HD1 -0.04 -0.02 -0.21 -0.04 7.22 6.91 2jw5A2 TRP 40 HE1 -0.17 -0.04 0.08 -0.04 10.20 10.04 2jw5A2 TRP 40 HE3 -0.03 -0.02 -0.56 -0.04 7.59 6.94 2jw5A2 TRP 40 HZ2 -0.45 -0.01 0.07 -0.04 7.44 7.01 2jw5A2 TRP 40 HZ3 -0.05 -0.03 -0.25 -0.04 7.13 6.76 2jw5A2 TRP 40 HH2 0.19 -0.06 -0.01 -0.04 7.19 7.26 2jw5A2 LEU 41 H -1.03 0.15 0.07 -0.55 8.37 7.01 2jw5A2 LEU 41 HA -0.01 0.11 0.43 -0.75 4.35 4.13 2jw5A2 LEU 41 HB2 -1.05 0.05 0.03 -0.04 1.64 0.63 2jw5A2 LEU 41 HB3 -0.30 -0.02 -0.07 -0.04 1.64 1.21 2jw5A2 LEU 41 HG 0.04 0.05 -0.16 -0.04 1.64 1.53 2jw5A2 LEU 41 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.55 2jw5A2 LEU 41 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 2jw5A2 SER 42 H -0.17 0.03 -0.65 -0.55 8.46 7.13 2jw5A2 SER 42 HA -0.06 0.17 0.37 -0.75 4.49 4.22 2jw5A2 SER 42 HB2 -0.09 -0.10 0.01 -0.04 3.95 3.73 2jw5A2 SER 42 HB3 -0.03 0.02 -0.13 -0.04 3.93 3.75 2jw5A2 SER 43 H 0.02 0.19 -0.61 -0.55 8.46 7.52 2jw5A2 SER 43 HA 0.04 0.05 0.32 -0.75 4.49 4.15 2jw5A2 SER 43 HB2 0.07 0.01 0.07 -0.04 3.95 4.06 2jw5A2 SER 43 HB3 0.09 0.14 0.04 -0.04 3.93 4.16 2jw5A2 LEU 44 H 0.04 0.38 -0.69 -0.55 8.37 7.55 2jw5A2 LEU 44 HA 0.10 0.14 0.69 -0.75 4.35 4.54 2jw5A2 LEU 44 HB2 0.19 -0.15 -0.02 -0.04 1.64 1.62 2jw5A2 LEU 44 HB3 0.14 0.05 -0.17 -0.04 1.64 1.63 2jw5A2 LEU 44 HG 0.06 0.27 -0.08 -0.04 1.64 1.85 2jw5A2 LEU 44 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.70 2jw5A2 LEU 44 HD23 0.10 -0.04 -0.16 -0.04 0.89 0.75 2jw5A2 ARG 45 H 0.15 0.08 0.10 -0.55 8.46 8.23 2jw5A2 ARG 45 HA 0.06 0.26 0.98 -0.75 4.34 4.88 2jw5A2 ARG 45 HB2 0.07 -0.19 0.23 -0.04 1.90 1.96 2jw5A2 ARG 45 HB3 0.06 0.07 0.07 -0.04 1.80 1.95 2jw5A2 ARG 45 HG2 0.03 0.14 -0.12 -0.04 1.67 1.68 2jw5A2 ARG 45 HG3 0.05 -0.01 -0.29 -0.04 1.67 1.37 2jw5A2 ARG 45 HD2 0.03 -0.11 -0.00 -0.04 3.22 3.10 2jw5A2 ARG 45 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2jw5A2 ALA 46 H 0.07 0.24 0.18 -0.55 8.40 8.35 2jw5A2 ALA 46 HA 0.14 0.17 0.78 -0.75 4.34 4.67 2jw5A2 ALA 46 HB3 0.16 -0.01 -0.03 -0.04 1.41 1.49 2jw5A2 HIS 47 H 0.13 0.19 0.19 -0.55 8.41 8.38 2jw5A2 HIS 47 HA 0.03 0.09 0.87 -0.75 4.63 4.87 2jw5A2 HIS 47 HB2 0.01 0.10 -0.19 -0.04 3.26 3.14 2jw5A2 HIS 47 HB3 0.00 0.03 0.15 -0.04 3.20 3.34 2jw5A2 HIS 47 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.79 2jw5A2 HIS 47 HE1 0.00 -0.11 -0.25 -0.04 7.75 7.35 2jw5A2 VAL 48 H -0.34 0.19 0.12 -0.55 8.24 7.66 2jw5A2 VAL 48 HA -0.06 0.16 0.84 -0.75 4.13 4.32 2jw5A2 VAL 48 HB -0.11 0.03 0.10 -0.04 2.12 2.10 2jw5A2 VAL 48 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2jw5A2 VAL 48 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.81 2jw5A2 VAL 49 H -0.02 0.24 0.24 -0.55 8.24 8.16 2jw5A2 VAL 49 HA 0.05 0.17 0.63 -0.75 4.13 4.23 2jw5A2 VAL 49 HB 0.05 -0.08 0.05 -0.04 2.12 2.11 2jw5A2 VAL 49 HG13 0.13 0.11 -0.01 -0.04 0.97 1.15 2jw5A2 VAL 49 HG23 0.03 -0.06 0.25 -0.04 0.95 1.12 2jw5A2 ARG 50 H 0.02 0.24 0.16 -0.55 8.46 8.33 2jw5A2 ARG 50 HA -0.00 0.22 0.32 -0.75 4.34 4.13 2jw5A2 ARG 50 HB2 0.02 -0.01 0.10 -0.04 1.90 1.96 2jw5A2 ARG 50 HB3 0.01 0.05 -0.03 -0.04 1.80 1.79 2jw5A2 ARG 50 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 2jw5A2 ARG 50 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2jw5A2 ARG 50 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2jw5A2 ARG 50 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 2jw5A2 THR 51 H 0.02 0.04 -0.11 -0.55 8.28 7.68 2jw5A2 THR 51 HA 0.01 0.14 0.31 -0.75 4.39 4.09 2jw5A2 THR 51 HB 0.02 -0.15 0.04 -0.04 4.32 4.19 2jw5A2 THR 51 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2jw5A2 GLY 52 H 0.02 -0.04 -0.38 -0.55 8.43 7.48 2jw5A2 GLY 52 HA2 0.02 0.22 0.64 -0.51 4.01 4.38 2jw5A2 GLY 52 HA3 0.02 -0.23 0.34 -0.51 4.01 3.63 2jw5A2 ILE 53 H 0.02 -0.04 0.10 -0.55 8.25 7.79 2jw5A2 ILE 53 HA 0.05 -0.11 0.34 -0.75 4.18 3.70 2jw5A2 ILE 53 HB 0.02 0.25 0.19 -0.04 1.89 2.30 2jw5A2 ILE 53 HG12 0.02 -0.30 0.11 -0.04 1.49 1.28 2jw5A2 ILE 53 HG13 0.01 0.07 -0.09 -0.04 1.21 1.16 2jw5A2 ILE 53 HG23 0.10 -0.06 -0.22 -0.04 0.93 0.70 2jw5A2 ILE 53 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 2jw5A2 GLY 54 H 0.03 0.25 0.56 -0.55 8.43 8.73 2jw5A2 GLY 54 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 2jw5A2 GLY 54 HA3 0.02 0.28 0.28 -0.51 4.01 4.07 2jw5A2 ARG 55 H 0.03 -0.10 0.20 -0.55 8.46 8.04 2jw5A2 ARG 55 HA 0.02 0.23 0.58 -0.75 4.34 4.42 2jw5A2 ARG 55 HB2 0.02 0.07 0.07 -0.04 1.90 2.02 2jw5A2 ARG 55 HB3 0.03 0.09 0.15 -0.04 1.80 2.04 2jw5A2 ARG 55 HG2 0.05 -0.09 0.19 -0.04 1.67 1.78 2jw5A2 ARG 55 HG3 0.04 -0.24 0.09 -0.04 1.67 1.52 2jw5A2 ARG 55 HD2 0.06 -0.06 0.04 -0.04 3.22 3.22 2jw5A2 ARG 55 HD3 0.03 0.09 0.02 -0.04 3.22 3.33 2jw5A2 ALA 56 H 0.03 -0.19 -0.16 -0.55 8.40 7.53 2jw5A2 ALA 56 HA 0.01 0.22 0.35 -0.75 4.34 4.17 2jw5A2 ALA 56 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 2jw5A2 ARG 57 H 0.01 0.21 0.13 -0.55 8.46 8.25 2jw5A2 ARG 57 HA -0.03 0.23 0.71 -0.75 4.34 4.50 2jw5A2 ARG 57 HB2 -0.02 0.08 0.07 -0.04 1.90 1.99 2jw5A2 ARG 57 HB3 -0.03 0.02 -0.00 -0.04 1.80 1.75 2jw5A2 ARG 57 HG2 -0.11 -0.10 0.11 -0.04 1.67 1.53 2jw5A2 ARG 57 HG3 -0.06 0.08 0.05 -0.04 1.67 1.69 2jw5A2 ARG 57 HD2 -0.10 0.06 -0.02 -0.04 3.22 3.12 2jw5A2 ARG 57 HD3 -0.05 0.04 -0.02 -0.04 3.22 3.15 2jw5A2 ALA 58 H 0.04 0.01 -0.02 -0.55 8.40 7.89 2jw5A2 ALA 58 HA 0.24 0.14 0.31 -0.75 4.34 4.27 2jw5A2 ALA 58 HB3 0.12 0.00 0.04 -0.04 1.41 1.53 2jw5A2 GLU 59 H 0.04 0.06 -0.80 -0.55 8.60 7.35 2jw5A2 GLU 59 HA 0.07 0.14 0.41 -0.75 4.29 4.16 2jw5A2 GLU 59 HB2 0.01 0.02 -0.07 -0.04 2.09 2.00 2jw5A2 GLU 59 HB3 0.02 0.16 -0.02 -0.04 1.99 2.11 2jw5A2 GLU 59 HG2 0.02 -0.21 -0.21 -0.04 2.34 1.90 2jw5A2 GLU 59 HG3 -0.00 -0.13 -0.01 -0.04 2.34 2.16 2jw5A2 LEU 60 H -0.03 0.31 -0.20 -0.55 8.37 7.91 2jw5A2 LEU 60 HA -0.06 0.02 0.31 -0.75 4.35 3.86 2jw5A2 LEU 60 HB2 -0.09 -0.01 0.19 -0.04 1.64 1.69 2jw5A2 LEU 60 HB3 -0.23 0.05 -0.02 -0.04 1.64 1.40 2jw5A2 LEU 60 HG -0.11 -0.08 0.10 -0.04 1.64 1.51 2jw5A2 LEU 60 HD13 -0.05 0.01 0.03 -0.04 0.93 0.87 2jw5A2 LEU 60 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.70 2jw5A2 PHE 61 H 0.06 0.21 -1.18 -0.55 8.34 6.88 2jw5A2 PHE 61 HA -0.01 0.06 0.33 -0.75 4.62 4.24 2jw5A2 PHE 61 HB2 0.00 0.31 0.12 -0.04 3.15 3.54 2jw5A2 PHE 61 HB3 0.02 -0.06 -0.09 -0.04 3.06 2.90 2jw5A2 PHE 61 HD2 0.02 0.09 0.02 -0.04 7.28 7.37 2jw5A2 PHE 61 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 2jw5A2 PHE 61 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 2jw5A2 GLU 62 H 0.10 0.56 0.00 -0.55 8.60 8.72 2jw5A2 GLU 62 HA 0.03 0.02 0.36 -0.75 4.29 3.95 2jw5A2 GLU 62 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.05 2jw5A2 GLU 62 HB3 0.00 0.00 0.14 -0.04 1.99 2.09 2jw5A2 GLU 62 HG2 -0.01 0.03 0.05 -0.04 2.34 2.38 2jw5A2 GLU 62 HG3 -0.03 -0.01 -0.28 -0.04 2.34 1.99 2jw5A2 LYS 63 H -0.02 0.25 -0.30 -0.55 8.42 7.79 2jw5A2 LYS 63 HA -0.06 0.05 0.41 -0.75 4.32 3.97 2jw5A2 LYS 63 HB2 -0.06 0.12 0.11 -0.04 1.87 2.00 2jw5A2 LYS 63 HB3 -0.06 0.02 -0.01 -0.04 1.79 1.70 2jw5A2 LYS 63 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.40 2jw5A2 LYS 63 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.30 2jw5A2 LYS 63 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.51 2jw5A2 LYS 63 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 2jw5A2 LYS 63 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.89 2jw5A2 LYS 63 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.92 2jw5A2 GLN 64 H -0.10 0.55 -0.18 -0.55 8.47 8.20 2jw5A2 GLN 64 HA -0.44 0.04 0.34 -0.75 4.36 3.54 2jw5A2 GLN 64 HB2 -0.07 0.10 0.09 -0.04 2.15 2.23 2jw5A2 GLN 64 HB3 -0.16 -0.01 0.03 -0.04 2.02 1.84 2jw5A2 GLN 64 HG2 -0.08 -0.01 0.01 -0.04 2.40 2.27 2jw5A2 GLN 64 HG3 -0.13 0.15 0.05 -0.04 2.39 2.42 2jw5A2 GLN 64 HE21 -0.18 -0.03 -0.07 -0.04 6.97 6.64 2jw5A2 GLN 64 HE22 -0.10 0.00 -0.05 -0.04 7.69 7.50 2jw5A2 ILE 65 H -0.13 0.23 -0.81 -0.55 8.25 6.99 2jw5A2 ILE 65 HA -0.22 0.12 0.56 -0.75 4.18 3.89 2jw5A2 ILE 65 HB -0.04 0.20 0.17 -0.04 1.89 2.17 2jw5A2 ILE 65 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.42 2jw5A2 ILE 65 HG13 0.05 0.19 -0.05 -0.04 1.21 1.36 2jw5A2 ILE 65 HG23 -0.04 -0.05 -0.09 -0.04 0.93 0.71 2jw5A2 ILE 65 HD13 0.11 -0.04 -0.19 -0.04 0.88 0.73 2jw5A2 VAL 66 H -0.10 0.52 0.06 -0.55 8.24 8.18 2jw5A2 VAL 66 HA -0.09 0.05 -0.04 -0.75 4.13 3.30 2jw5A2 VAL 66 HB -0.05 0.07 -0.04 -0.04 2.12 2.06 2jw5A2 VAL 66 HG13 -0.04 0.02 -0.00 -0.04 0.97 0.91 2jw5A2 VAL 66 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.85 2jw5A2 GLN 67 H -0.16 0.55 -0.26 -0.55 8.47 8.05 2jw5A2 GLN 67 HA -0.03 0.07 0.44 -0.75 4.36 4.08 2jw5A2 GLN 67 HB2 -0.08 0.01 0.07 -0.04 2.15 2.11 2jw5A2 GLN 67 HB3 -0.20 0.02 -0.02 -0.04 2.02 1.79 2jw5A2 GLN 67 HG2 0.03 -0.04 -0.03 -0.04 2.40 2.32 2jw5A2 GLN 67 HG3 0.11 0.00 -0.02 -0.04 2.39 2.45 2jw5A2 GLN 67 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 2jw5A2 GLN 67 HE22 0.04 -0.01 0.05 -0.04 7.69 7.73 2jw5A2 HIS 68 H -0.20 0.22 -0.75 -0.55 8.41 7.13 2jw5A2 HIS 68 HA -0.14 0.13 0.71 -0.75 4.63 4.58 2jw5A2 HIS 68 HB2 -0.62 0.10 0.20 -0.04 3.26 2.90 2jw5A2 HIS 68 HB3 -1.06 -0.16 0.24 -0.04 3.20 2.17 2jw5A2 HIS 68 HD2 0.02 0.03 -0.45 -0.04 6.97 6.52 2jw5A2 HIS 68 HE1 0.21 -0.08 0.02 -0.04 7.75 7.86 2jw5A2 GLY 69 H -0.10 0.37 -0.62 -0.55 8.43 7.54 2jw5A2 GLY 69 HA2 -0.08 0.08 0.30 -0.51 4.01 3.80 2jw5A2 GLY 69 HA3 -0.15 -0.02 0.75 -0.51 4.01 4.07 2jw5A2 GLY 70 H -0.19 0.30 -0.10 -0.55 8.43 7.90 2jw5A2 GLY 70 HA2 -0.10 0.22 0.18 -0.51 4.01 3.80 2jw5A2 GLY 70 HA3 -0.13 -0.11 0.04 -0.51 4.01 3.30 2jw5A2 GLN 71 H -0.03 0.11 0.05 -0.55 8.47 8.06 2jw5A2 GLN 71 HA -0.02 -0.02 0.38 -0.75 4.36 3.94 2jw5A2 GLN 71 HB2 0.00 -0.03 -0.06 -0.04 2.15 2.02 2jw5A2 GLN 71 HB3 -0.02 0.23 0.24 -0.04 2.02 2.43 2jw5A2 GLN 71 HG2 0.00 -0.14 -0.10 -0.04 2.40 2.12 2jw5A2 GLN 71 HG3 0.01 -0.03 -0.15 -0.04 2.39 2.18 2jw5A2 GLN 71 HE21 -0.01 -0.12 -0.04 -0.04 6.97 6.76 2jw5A2 GLN 71 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 2jw5A2 LEU 72 H 0.00 0.18 0.14 -0.55 8.37 8.14 2jw5A2 LEU 72 HA 0.05 0.37 1.01 -0.75 4.35 5.03 2jw5A2 LEU 72 HB2 0.00 0.01 0.22 -0.04 1.64 1.83 2jw5A2 LEU 72 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.68 2jw5A2 LEU 72 HG -0.02 -0.11 -0.17 -0.04 1.64 1.31 2jw5A2 LEU 72 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 2jw5A2 LEU 72 HD23 -0.05 0.06 0.03 -0.04 0.89 0.90 2jw5A2 CYS 73 H 0.10 0.28 0.00 -0.55 8.50 8.33 2jw5A2 CYS 73 HA 0.05 0.18 0.85 -0.75 4.58 4.91 2jw5A2 CYS 73 HB2 0.03 -0.04 0.16 -0.04 2.97 3.08 2jw5A2 CYS 73 HB3 0.02 0.01 0.09 -0.04 2.97 3.05 2jw5A2 PRO 74 HA -0.24 0.05 0.26 -0.51 4.44 4.00 2jw5A2 PRO 74 HB2 -0.00 -0.06 0.09 -0.04 2.28 2.27 2jw5A2 PRO 74 HB3 -0.06 0.06 0.19 -0.04 2.02 2.17 2jw5A2 PRO 74 HG2 0.09 0.07 0.05 -0.04 2.03 2.20 2jw5A2 PRO 74 HG3 0.31 0.02 0.05 -0.04 2.03 2.36 2jw5A2 PRO 74 HD2 0.06 0.14 0.09 -0.04 3.68 3.93 2jw5A2 PRO 74 HD3 0.14 0.13 -0.19 -0.04 3.65 3.68 2jw5A2 ALA 75 H -0.13 0.29 0.15 -0.55 8.40 8.16 2jw5A2 ALA 75 HA -0.06 0.15 0.34 -0.75 4.34 4.01 2jw5A2 ALA 75 HB3 -0.06 -0.05 -0.02 -0.04 1.41 1.24 2jw5A2 GLN 76 H -0.03 -0.01 -0.24 -0.55 8.47 7.65 2jw5A2 GLN 76 HA -0.01 0.09 0.37 -0.75 4.36 4.05 2jw5A2 GLN 76 HB2 0.00 -0.08 -0.04 -0.04 2.15 2.00 2jw5A2 GLN 76 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 2jw5A2 GLN 76 HG2 -0.01 0.04 0.02 -0.04 2.40 2.41 2jw5A2 GLN 76 HG3 -0.01 0.00 0.04 -0.04 2.39 2.38 2jw5A2 GLN 76 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.94 2jw5A2 GLN 76 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2jw5A2 GLY 77 H -0.01 0.16 -0.95 -0.55 8.43 7.08 2jw5A2 GLY 77 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 2jw5A2 GLY 77 HA3 0.01 -0.03 0.16 -0.51 4.01 3.64 2jw5A2 PRO 78 HA 0.00 0.07 0.37 -0.51 4.44 4.37 2jw5A2 PRO 78 HB2 0.01 -0.08 0.03 -0.04 2.28 2.20 2jw5A2 PRO 78 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2jw5A2 PRO 78 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 2jw5A2 PRO 78 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2jw5A2 PRO 78 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 2jw5A2 PRO 78 HD3 0.01 0.10 0.17 -0.04 3.65 3.89 2jw5A2 GLY 79 H -0.00 0.05 -0.33 -0.55 8.43 7.60 2jw5A2 GLY 79 HA2 -0.02 0.12 0.30 -0.51 4.01 3.90 2jw5A2 GLY 79 HA3 -0.01 0.08 0.53 -0.51 4.01 4.10 2jw5A2 VAL 80 H 0.00 -0.01 0.02 -0.55 8.24 7.70 2jw5A2 VAL 80 HA 0.02 -0.04 0.39 -0.75 4.13 3.74 2jw5A2 VAL 80 HB -0.03 0.17 -0.47 -0.04 2.12 1.76 2jw5A2 VAL 80 HG13 -0.06 -0.04 -0.23 -0.04 0.97 0.61 2jw5A2 VAL 80 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.90 2jw5A2 THR 81 H 0.03 0.23 0.27 -0.55 8.28 8.27 2jw5A2 THR 81 HA -0.10 0.20 0.85 -0.75 4.39 4.59 2jw5A2 THR 81 HB -0.02 0.12 -0.03 -0.04 4.32 4.35 2jw5A2 THR 81 HG23 0.20 0.02 0.13 -0.04 1.22 1.52 2jw5A2 HIS 82 H 0.09 0.32 0.32 -0.55 8.41 8.61 2jw5A2 HIS 82 HA -0.25 0.32 1.02 -0.75 4.63 4.96 2jw5A2 HIS 82 HB2 -0.10 0.02 0.03 -0.04 3.26 3.16 2jw5A2 HIS 82 HB3 -0.62 -0.08 -0.03 -0.04 3.20 2.43 2jw5A2 HIS 82 HD2 -1.23 -0.05 -0.07 -0.04 6.97 5.57 2jw5A2 HIS 82 HE1 0.08 0.06 -0.11 -0.04 7.75 7.74 2jw5A2 ILE 83 H -0.16 0.27 0.31 -0.55 8.25 8.12 2jw5A2 ILE 83 HA 0.09 0.18 1.03 -0.75 4.18 4.72 2jw5A2 ILE 83 HB -0.01 -0.10 0.14 -0.04 1.89 1.88 2jw5A2 ILE 83 HG12 -0.02 0.06 -0.18 -0.04 1.49 1.31 2jw5A2 ILE 83 HG13 -0.04 -0.05 -0.76 -0.04 1.21 0.32 2jw5A2 ILE 83 HG23 0.10 0.02 -0.12 -0.04 0.93 0.89 2jw5A2 ILE 83 HD13 -0.05 0.01 -0.22 -0.04 0.88 0.58 2jw5A2 VAL 84 H 0.06 0.39 0.20 -0.55 8.24 8.34 2jw5A2 VAL 84 HA 0.01 0.29 0.61 -0.75 4.13 4.29 2jw5A2 VAL 84 HB 0.02 -0.03 0.01 -0.04 2.12 2.09 2jw5A2 VAL 84 HG13 -0.07 -0.01 -0.32 -0.04 0.97 0.53 2jw5A2 VAL 84 HG23 0.16 -0.00 -0.14 -0.04 0.95 0.93 2jw5A2 VAL 85 H 0.02 0.26 0.36 -0.55 8.24 8.32 2jw5A2 VAL 85 HA 0.02 0.10 0.93 -0.75 4.13 4.43 2jw5A2 VAL 85 HB 0.03 -0.12 0.07 -0.04 2.12 2.06 2jw5A2 VAL 85 HG13 0.04 0.09 -0.24 -0.04 0.97 0.81 2jw5A2 VAL 85 HG23 0.04 0.05 0.03 -0.04 0.95 1.03 2jw5A2 ASP 86 H 0.02 0.12 0.18 -0.55 8.40 8.18 2jw5A2 ASP 86 HA 0.01 0.13 0.51 -0.75 4.63 4.53 2jw5A2 ASP 86 HB2 0.03 -0.04 -0.01 -0.04 2.71 2.65 2jw5A2 ASP 86 HB3 0.03 -0.01 0.13 -0.04 2.70 2.80 2jw5A2 GLU 87 H 0.03 0.53 -0.73 -0.55 8.60 7.87 2jw5A2 GLU 87 HA 0.05 0.07 0.24 -0.75 4.29 3.89 2jw5A2 GLU 87 HB2 0.04 0.14 0.04 -0.04 2.09 2.27 2jw5A2 GLU 87 HB3 0.06 0.06 0.16 -0.04 1.99 2.22 2jw5A2 GLU 87 HG2 0.04 -0.13 0.18 -0.04 2.34 2.40 2jw5A2 GLU 87 HG3 0.03 -0.08 -0.32 -0.04 2.34 1.92 2jw5A2 GLY 88 H 0.03 -0.32 -1.12 -0.55 8.43 6.47 2jw5A2 GLY 88 HA2 0.02 0.22 0.77 -0.51 4.01 4.51 2jw5A2 GLY 88 HA3 0.02 -0.04 0.24 -0.51 4.01 3.72 2jw5A2 MET 89 H 0.02 -0.11 0.01 -0.55 8.47 7.84 2jw5A2 MET 89 HA 0.01 0.15 0.49 -0.75 4.52 4.41 2jw5A2 MET 89 HB2 -0.01 0.03 -0.02 -0.04 2.15 2.11 2jw5A2 MET 89 HB3 0.01 0.01 0.01 -0.04 2.03 2.02 2jw5A2 MET 89 HG2 0.02 -0.22 0.01 -0.04 2.63 2.40 2jw5A2 MET 89 HG3 0.01 0.15 -0.33 -0.04 2.56 2.35 2jw5A2 MET 89 HE3 0.02 -0.10 0.03 -0.04 2.10 2.01 2jw5A2 ASP 90 H -0.00 0.10 0.10 -0.55 8.40 8.05 2jw5A2 ASP 90 HA 0.04 0.24 0.60 -0.75 4.63 4.76 2jw5A2 ASP 90 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.70 2jw5A2 ASP 90 HB3 0.05 -0.08 0.12 -0.04 2.70 2.75 2jw5A2 TYR 91 H 0.16 0.23 0.07 -0.55 8.29 8.20 2jw5A2 TYR 91 HA -0.00 0.11 0.40 -0.75 4.56 4.31 2jw5A2 TYR 91 HB2 0.02 -0.07 0.11 -0.04 3.06 3.08 2jw5A2 TYR 91 HB3 -0.04 -0.01 -0.06 -0.04 2.98 2.83 2jw5A2 TYR 91 HD2 -0.04 -0.12 -0.02 -0.04 7.15 6.93 2jw5A2 TYR 91 HE2 -0.04 0.01 0.01 -0.04 6.85 6.79 2jw5A2 GLU 92 H -0.03 0.13 -0.09 -0.55 8.60 8.06 2jw5A2 GLU 92 HA -1.01 0.16 0.35 -0.75 4.29 3.03 2jw5A2 GLU 92 HB2 -0.15 0.09 0.02 -0.04 2.09 2.01 2jw5A2 GLU 92 HB3 -0.04 0.08 0.10 -0.04 1.99 2.08 2jw5A2 GLU 92 HG2 -0.03 -0.18 -0.00 -0.04 2.34 2.08 2jw5A2 GLU 92 HG3 -0.09 0.04 -0.13 -0.04 2.34 2.12 2jw5A2 ARG 93 H -0.14 0.01 -0.55 -0.55 8.46 7.23 2jw5A2 ARG 93 HA -0.10 0.15 0.54 -0.75 4.34 4.18 2jw5A2 ARG 93 HB2 -0.05 0.03 0.03 -0.04 1.90 1.87 2jw5A2 ARG 93 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.68 2jw5A2 ARG 93 HG2 -0.03 -0.03 -0.16 -0.04 1.67 1.41 2jw5A2 ARG 93 HG3 -0.04 0.05 0.07 -0.04 1.67 1.70 2jw5A2 ARG 93 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.20 2jw5A2 ARG 93 HD3 -0.01 -0.10 -0.01 -0.04 3.22 3.05 2jw5A2 ALA 94 H -0.14 0.32 -0.30 -0.55 8.40 7.73 2jw5A2 ALA 94 HA -0.03 -0.05 0.36 -0.75 4.34 3.87 2jw5A2 ALA 94 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 2jw5A2 LEU 95 H -0.21 0.40 -0.30 -0.55 8.37 7.72 2jw5A2 LEU 95 HA -0.09 0.04 0.37 -0.75 4.35 3.92 2jw5A2 LEU 95 HB2 -0.19 0.10 0.09 -0.04 1.64 1.60 2jw5A2 LEU 95 HB3 -0.09 0.13 -0.05 -0.04 1.64 1.59 2jw5A2 LEU 95 HG -0.06 0.11 -0.02 -0.04 1.64 1.63 2jw5A2 LEU 95 HD13 -0.19 0.02 -0.05 -0.04 0.93 0.67 2jw5A2 LEU 95 HD23 -0.12 -0.00 -0.02 -0.04 0.89 0.71 2jw5A2 ARG 96 H -0.09 0.25 -0.29 -0.55 8.46 7.77 2jw5A2 ARG 96 HA -0.05 0.09 0.44 -0.75 4.34 4.07 2jw5A2 ARG 96 HB2 -0.04 0.01 0.08 -0.04 1.90 1.91 2jw5A2 ARG 96 HB3 -0.06 0.02 0.11 -0.04 1.80 1.83 2jw5A2 ARG 96 HG2 -0.04 0.20 -0.08 -0.04 1.67 1.72 2jw5A2 ARG 96 HG3 -0.02 -0.03 -0.32 -0.04 1.67 1.25 2jw5A2 ARG 96 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 2jw5A2 ARG 96 HD3 -0.04 -0.03 0.04 -0.04 3.22 3.15 2jw5A2 LEU 97 H -0.04 0.25 -0.56 -0.55 8.37 7.47 2jw5A2 LEU 97 HA 0.00 0.04 0.46 -0.75 4.35 4.11 2jw5A2 LEU 97 HB2 -0.00 0.09 0.20 -0.04 1.64 1.88 2jw5A2 LEU 97 HB3 0.05 -0.00 -0.00 -0.04 1.64 1.64 2jw5A2 LEU 97 HG 0.03 -0.15 0.02 -0.04 1.64 1.51 2jw5A2 LEU 97 HD13 0.05 -0.07 0.09 -0.04 0.93 0.96 2jw5A2 LEU 97 HD23 0.00 0.05 -0.03 -0.04 0.89 0.87 2jw5A2 LEU 98 H -0.06 0.33 -0.19 -0.55 8.37 7.91 2jw5A2 LEU 98 HA -0.04 0.17 0.81 -0.75 4.35 4.54 2jw5A2 LEU 98 HB2 -0.51 -0.15 0.12 -0.04 1.64 1.07 2jw5A2 LEU 98 HB3 -0.35 -0.04 -0.09 -0.04 1.64 1.12 2jw5A2 LEU 98 HG -0.16 0.05 -0.48 -0.04 1.64 1.01 2jw5A2 LEU 98 HD13 -0.31 -0.00 -0.15 -0.04 0.93 0.43 2jw5A2 LEU 98 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.73 2jw5A2 ARG 99 H -0.05 0.08 -0.34 -0.55 8.46 7.60 2jw5A2 ARG 99 HA -0.04 0.00 0.30 -0.75 4.34 3.85 2jw5A2 ARG 99 HB2 -0.03 0.10 -0.12 -0.04 1.90 1.81 2jw5A2 ARG 99 HB3 -0.03 -0.02 0.16 -0.04 1.80 1.87 2jw5A2 ARG 99 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2jw5A2 ARG 99 HG3 -0.02 0.01 0.01 -0.04 1.67 1.62 2jw5A2 ARG 99 HD2 -0.02 0.21 -0.34 -0.04 3.22 3.03 2jw5A2 ARG 99 HD3 -0.01 -0.08 -0.50 -0.04 3.22 2.59 2jw5A2 LEU 100 H -0.07 0.48 0.07 -0.55 8.37 8.31 2jw5A2 LEU 100 HA -0.05 0.29 0.82 -0.75 4.35 4.66 2jw5A2 LEU 100 HB2 -0.09 -0.05 -0.12 -0.04 1.64 1.34 2jw5A2 LEU 100 HB3 -0.05 -0.12 0.01 -0.04 1.64 1.43 2jw5A2 LEU 100 HG -0.03 -0.08 -0.28 -0.04 1.64 1.21 2jw5A2 LEU 100 HD13 -0.06 0.06 -0.01 -0.04 0.93 0.88 2jw5A2 LEU 100 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.55 2jw5A2 PRO 101 HA -0.02 0.00 0.29 -0.51 4.44 4.20 2jw5A2 PRO 101 HB2 -0.01 0.06 0.01 -0.04 2.28 2.31 2jw5A2 PRO 101 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 2jw5A2 PRO 101 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 2jw5A2 PRO 101 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 2jw5A2 PRO 101 HD2 -0.02 0.15 0.21 -0.04 3.68 3.98 2jw5A2 PRO 101 HD3 -0.03 0.37 0.15 -0.04 3.65 4.10 2jw5A2 GLN 102 H -0.01 0.20 -0.31 -0.55 8.47 7.81 2jw5A2 GLN 102 HA 0.05 -0.01 0.37 -0.75 4.36 4.02 2jw5A2 GLN 102 HB2 0.03 0.17 -0.12 -0.04 2.15 2.18 2jw5A2 GLN 102 HB3 0.02 -0.03 -0.18 -0.04 2.02 1.79 2jw5A2 GLN 102 HG2 0.03 0.20 -0.32 -0.04 2.40 2.27 2jw5A2 GLN 102 HG3 0.08 -0.09 0.06 -0.04 2.39 2.40 2jw5A2 GLN 102 HE21 0.04 0.06 0.00 -0.04 6.97 7.03 2jw5A2 GLN 102 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.60 2jw5A2 LEU 103 H 0.09 0.04 0.03 -0.55 8.37 7.98 2jw5A2 LEU 103 HA -0.00 0.06 0.29 -0.75 4.35 3.94 2jw5A2 LEU 103 HB2 0.05 -0.10 0.14 -0.04 1.64 1.69 2jw5A2 LEU 103 HB3 -0.02 0.34 -0.07 -0.04 1.64 1.85 2jw5A2 LEU 103 HG 0.02 0.03 -0.13 -0.04 1.64 1.52 2jw5A2 LEU 103 HD13 0.22 -0.05 -0.01 -0.04 0.93 1.05 2jw5A2 LEU 103 HD23 0.02 -0.00 -0.29 -0.04 0.89 0.58 2jw5A2 PRO 104 HA -0.01 0.02 0.28 -0.51 4.44 4.22 2jw5A2 PRO 104 HB2 -0.03 -0.00 -0.00 -0.04 2.28 2.21 2jw5A2 PRO 104 HB3 -0.02 -0.01 0.16 -0.04 2.02 2.11 2jw5A2 PRO 104 HG2 -0.03 0.15 0.01 -0.04 2.03 2.13 2jw5A2 PRO 104 HG3 -0.02 0.03 0.14 -0.04 2.03 2.14 2jw5A2 PRO 104 HD2 -0.03 0.03 0.08 -0.04 3.68 3.72 2jw5A2 PRO 104 HD3 -0.02 0.19 0.22 -0.04 3.65 4.00 2jw5A2 PRO 105 HA -0.03 0.02 0.40 -0.51 4.44 4.32 2jw5A2 PRO 105 HB2 -0.02 0.00 0.15 -0.04 2.28 2.37 2jw5A2 PRO 105 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 2jw5A2 PRO 105 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 2jw5A2 PRO 105 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2jw5A2 PRO 105 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 2jw5A2 PRO 105 HD3 -0.01 0.13 0.21 -0.04 3.65 3.93 2jw5A2 GLY 106 H -0.06 0.17 0.15 -0.55 8.43 8.15 2jw5A2 GLY 106 HA2 -0.08 -0.06 0.36 -0.51 4.01 3.72 2jw5A2 GLY 106 HA3 -0.06 0.08 0.63 -0.51 4.01 4.15 2jw5A2 ALA 107 H -0.08 0.33 -0.42 -0.55 8.40 7.68 2jw5A2 ALA 107 HA -0.22 -0.03 0.43 -0.75 4.34 3.78 2jw5A2 ALA 107 HB3 -0.08 0.02 -0.09 -0.04 1.41 1.22 2jw5A2 GLN 108 H -0.34 0.45 0.33 -0.55 8.47 8.36 2jw5A2 GLN 108 HA -0.11 0.16 0.92 -0.75 4.36 4.57 2jw5A2 GLN 108 HB2 -0.25 -0.11 -0.05 -0.04 2.15 1.71 2jw5A2 GLN 108 HB3 -0.13 -0.11 0.05 -0.04 2.02 1.79 2jw5A2 GLN 108 HG2 -0.16 0.29 -0.12 -0.04 2.40 2.37 2jw5A2 GLN 108 HG3 -0.20 -0.04 -0.34 -0.04 2.39 1.77 2jw5A2 GLN 108 HE21 -0.09 0.04 -0.12 -0.04 6.97 6.76 2jw5A2 GLN 108 HE22 -0.05 -0.10 -0.05 -0.04 7.69 7.45 2jw5A2 LEU 109 H -0.03 0.13 0.19 -0.55 8.37 8.11 2jw5A2 LEU 109 HA -0.07 0.16 0.98 -0.75 4.35 4.66 2jw5A2 LEU 109 HB2 0.10 -0.12 0.27 -0.04 1.64 1.85 2jw5A2 LEU 109 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 2jw5A2 LEU 109 HG 0.02 0.10 -0.11 -0.04 1.64 1.60 2jw5A2 LEU 109 HD13 0.21 -0.01 0.00 -0.04 0.93 1.09 2jw5A2 LEU 109 HD23 0.03 0.05 -0.04 -0.04 0.89 0.89 2jw5A2 VAL 110 H -0.16 0.23 0.29 -0.55 8.24 8.05 2jw5A2 VAL 110 HA -0.01 0.20 0.80 -0.75 4.13 4.37 2jw5A2 VAL 110 HB -0.16 -0.08 0.08 -0.04 2.12 1.92 2jw5A2 VAL 110 HG13 -0.72 0.04 -0.16 -0.04 0.97 0.08 2jw5A2 VAL 110 HG23 -0.50 0.04 -0.22 -0.04 0.95 0.24 2jw5A2 LYS 111 H 0.19 0.16 0.28 -0.55 8.42 8.49 2jw5A2 LYS 111 HA 0.05 0.11 1.04 -0.75 4.32 4.76 2jw5A2 LYS 111 HB2 0.21 0.08 0.30 -0.04 1.87 2.43 2jw5A2 LYS 111 HB3 0.09 -0.19 0.31 -0.04 1.79 1.95 2jw5A2 LYS 111 HG2 0.07 -0.11 0.16 -0.04 1.46 1.54 2jw5A2 LYS 111 HG3 0.08 0.04 -0.06 -0.04 1.46 1.48 2jw5A2 LYS 111 HD2 0.09 0.03 -0.04 -0.04 1.69 1.72 2jw5A2 LYS 111 HD3 0.14 0.19 -0.09 -0.04 1.68 1.88 2jw5A2 LYS 111 HE2 0.13 0.11 0.04 -0.04 2.99 3.23 2jw5A2 LYS 111 HE3 0.25 -0.06 0.12 -0.04 2.99 3.25 2jw5A2 SER 112 H -0.01 0.31 0.34 -0.55 8.46 8.56 2jw5A2 SER 112 HA -0.27 0.07 0.44 -0.75 4.49 3.98 2jw5A2 SER 112 HB2 -0.07 0.03 0.12 -0.04 3.95 3.99 2jw5A2 SER 112 HB3 -0.31 0.04 0.06 -0.04 3.93 3.68 2jw5A2 ALA 113 H -0.06 0.11 -0.08 -0.55 8.40 7.83 2jw5A2 ALA 113 HA -0.19 0.10 0.35 -0.75 4.34 3.84 2jw5A2 ALA 113 HB3 -0.32 0.04 0.04 -0.04 1.41 1.13 2jw5A2 TRP 114 H -0.05 0.08 -0.42 -0.55 7.97 7.03 2jw5A2 TRP 114 HA -0.43 0.11 0.36 -0.75 4.62 3.91 2jw5A2 TRP 114 HB2 0.06 -0.09 0.10 -0.04 3.23 3.25 2jw5A2 TRP 114 HB3 -0.05 0.18 0.10 -0.04 3.23 3.43 2jw5A2 TRP 114 HD1 0.22 0.15 -0.10 -0.04 7.22 7.46 2jw5A2 TRP 114 HE1 0.12 0.66 -0.01 -0.04 10.20 10.93 2jw5A2 TRP 114 HE3 -0.04 -0.03 -0.23 -0.04 7.59 7.26 2jw5A2 TRP 114 HZ2 -0.36 0.03 -0.04 -0.04 7.44 7.03 2jw5A2 TRP 114 HZ3 -0.03 -0.03 -0.12 -0.04 7.13 6.92 2jw5A2 TRP 114 HH2 -0.31 0.04 -0.11 -0.04 7.19 6.77 2jw5A2 LEU 115 H 0.16 0.27 -0.16 -0.55 8.37 8.09 2jw5A2 LEU 115 HA -0.35 0.07 0.37 -0.75 4.35 3.68 2jw5A2 LEU 115 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.68 2jw5A2 LEU 115 HB3 -0.43 0.03 0.03 -0.04 1.64 1.22 2jw5A2 LEU 115 HG 0.36 -0.02 -0.05 -0.04 1.64 1.89 2jw5A2 LEU 115 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 2jw5A2 LEU 115 HD23 0.15 0.02 -0.12 -0.04 0.89 0.90 2jw5A2 SER 116 H -0.21 0.52 -0.07 -0.55 8.46 8.16 2jw5A2 SER 116 HA 0.21 0.02 0.33 -0.75 4.49 4.30 2jw5A2 SER 116 HB2 0.06 0.01 0.01 -0.04 3.95 3.98 2jw5A2 SER 116 HB3 0.15 -0.04 0.07 -0.04 3.93 4.06 2jw5A2 LEU 117 H -0.28 0.45 -0.39 -0.55 8.37 7.61 2jw5A2 LEU 117 HA -0.16 0.01 0.39 -0.75 4.35 3.84 2jw5A2 LEU 117 HB2 -0.44 0.17 0.20 -0.04 1.64 1.53 2jw5A2 LEU 117 HB3 -0.23 -0.02 -0.05 -0.04 1.64 1.30 2jw5A2 LEU 117 HG -0.23 -0.02 0.02 -0.04 1.64 1.37 2jw5A2 LEU 117 HD13 -0.41 -0.01 -0.15 -0.04 0.93 0.31 2jw5A2 LEU 117 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2jw5A2 CYS 118 H -0.62 0.58 0.00 -0.55 8.50 7.92 2jw5A2 CYS 118 HA -0.31 0.12 0.36 -0.75 4.58 3.99 2jw5A2 CYS 118 HB2 -0.73 0.05 0.22 -0.04 2.97 2.47 2jw5A2 CYS 118 HB3 -0.15 -0.06 -0.01 -0.04 2.97 2.70 2jw5A2 LEU 119 H -0.09 0.47 -0.49 -0.55 8.37 7.72 2jw5A2 LEU 119 HA 0.16 0.04 0.49 -0.75 4.35 4.29 2jw5A2 LEU 119 HB2 0.09 0.14 0.19 -0.04 1.64 2.02 2jw5A2 LEU 119 HB3 0.11 -0.02 -0.02 -0.04 1.64 1.67 2jw5A2 LEU 119 HG 0.31 -0.01 -0.07 -0.04 1.64 1.82 2jw5A2 LEU 119 HD13 0.28 -0.03 -0.14 -0.04 0.93 1.00 2jw5A2 LEU 119 HD23 0.48 0.01 -0.02 -0.04 0.89 1.32 2jw5A2 GLN 120 H -0.08 0.64 0.12 -0.55 8.47 8.60 2jw5A2 GLN 120 HA -0.11 0.01 0.41 -0.75 4.36 3.92 2jw5A2 GLN 120 HB2 -0.10 0.05 0.14 -0.04 2.15 2.20 2jw5A2 GLN 120 HB3 -0.08 -0.05 0.06 -0.04 2.02 1.92 2jw5A2 GLN 120 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.32 2jw5A2 GLN 120 HG3 -0.04 0.18 0.12 -0.04 2.39 2.62 2jw5A2 GLN 120 HE21 -0.01 -0.02 -0.12 -0.04 6.97 6.77 2jw5A2 GLN 120 HE22 -0.02 -0.05 -0.07 -0.04 7.69 7.50 2jw5A2 GLU 121 H -0.20 0.52 -0.47 -0.55 8.60 7.90 2jw5A2 GLU 121 HA -0.18 0.11 0.70 -0.75 4.29 4.16 2jw5A2 GLU 121 HB2 -0.18 0.02 -0.15 -0.04 2.09 1.74 2jw5A2 GLU 121 HB3 -0.14 -0.05 -0.04 -0.04 1.99 1.73 2jw5A2 GLU 121 HG2 -0.12 0.02 -0.16 -0.04 2.34 2.03 2jw5A2 GLU 121 HG3 -0.10 -0.10 -0.14 -0.04 2.34 1.96 2jw5A2 ARG 122 H -0.45 0.12 -0.45 -0.55 8.46 7.13 2jw5A2 ARG 122 HA -2.17 -0.05 0.43 -0.75 4.34 1.79 2jw5A2 ARG 122 HB2 -0.74 0.09 -0.06 -0.04 1.90 1.15 2jw5A2 ARG 122 HB3 -2.04 -0.12 0.19 -0.04 1.80 -0.21 2jw5A2 ARG 122 HG2 -0.54 0.14 -0.20 -0.04 1.67 1.04 2jw5A2 ARG 122 HG3 -0.54 -0.08 -0.05 -0.04 1.67 0.96 2jw5A2 ARG 122 HD2 -0.94 -0.12 0.08 -0.04 3.22 2.19 2jw5A2 ARG 122 HD3 -0.94 0.04 0.20 -0.04 3.22 2.49 2jw5A2 ARG 123 H -0.18 0.49 -0.07 -0.55 8.46 8.15 2jw5A2 ARG 123 HA 0.26 0.04 0.30 -0.75 4.34 4.19 2jw5A2 ARG 123 HB2 0.03 -0.17 0.12 -0.04 1.90 1.83 2jw5A2 ARG 123 HB3 -0.05 0.24 0.01 -0.04 1.80 1.96 2jw5A2 ARG 123 HG2 -0.11 0.10 -0.17 -0.04 1.67 1.46 2jw5A2 ARG 123 HG3 -0.15 -0.17 -0.52 -0.04 1.67 0.79 2jw5A2 ARG 123 HD2 -0.03 -0.03 -0.78 -0.04 3.22 2.33 2jw5A2 ARG 123 HD3 -0.01 -0.02 -0.11 -0.04 3.22 3.04 2jw5A2 LEU 124 H 0.09 0.19 0.08 -0.55 8.37 8.18 2jw5A2 LEU 124 HA 0.05 0.04 0.63 -0.75 4.35 4.31 2jw5A2 LEU 124 HB2 0.15 0.02 -0.00 -0.04 1.64 1.77 2jw5A2 LEU 124 HB3 0.13 0.02 0.09 -0.04 1.64 1.84 2jw5A2 LEU 124 HG 0.41 0.03 -0.09 -0.04 1.64 1.94 2jw5A2 LEU 124 HD13 0.24 -0.01 -0.10 -0.04 0.93 1.02 2jw5A2 LEU 124 HD23 0.21 -0.01 -0.32 -0.04 0.89 0.73 2jw5A2 VAL 125 H -0.02 0.14 0.15 -0.55 8.24 7.95 2jw5A2 VAL 125 HA 0.08 0.17 0.80 -0.75 4.13 4.43 2jw5A2 VAL 125 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 2jw5A2 VAL 125 HG13 -0.17 0.02 -0.37 -0.04 0.97 0.41 2jw5A2 VAL 125 HG23 -0.54 0.01 -0.02 -0.04 0.95 0.37 2jw5A2 ASP 126 H 0.17 0.13 0.09 -0.55 8.40 8.25 2jw5A2 ASP 126 HA 0.24 0.10 0.36 -0.75 4.63 4.57 2jw5A2 ASP 126 HB2 0.11 -0.12 0.12 -0.04 2.71 2.77 2jw5A2 ASP 126 HB3 0.12 0.10 0.11 -0.04 2.70 2.99 2jw5A2 VAL 127 H 0.16 0.18 0.14 -0.55 8.24 8.17 2jw5A2 VAL 127 HA 0.45 0.17 0.79 -0.75 4.13 4.78 2jw5A2 VAL 127 HB 0.02 -0.08 0.04 -0.04 2.12 2.05 2jw5A2 VAL 127 HG13 -0.06 0.04 -0.15 -0.04 0.97 0.77 2jw5A2 VAL 127 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2jw5A2 ALA 128 H 0.08 0.07 -0.06 -0.55 8.40 7.94 2jw5A2 ALA 128 HA -0.03 0.11 0.42 -0.75 4.34 4.09 2jw5A2 ALA 128 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2jw5A2 GLY 129 H -0.09 0.62 0.47 -0.55 8.43 8.89 2jw5A2 GLY 129 HA2 -0.20 0.08 0.36 -0.51 4.01 3.74 2jw5A2 GLY 129 HA3 -0.52 0.12 0.45 -0.51 4.01 3.55 2jw5A2 PHE 130 H -0.17 0.21 0.02 -0.55 8.34 7.85 2jw5A2 PHE 130 HA 0.07 0.21 0.81 -0.75 4.62 4.97 2jw5A2 PHE 130 HB2 0.21 0.06 0.11 -0.04 3.15 3.49 2jw5A2 PHE 130 HB3 0.15 -0.26 0.21 -0.04 3.06 3.12 2jw5A2 PHE 130 HD2 0.18 0.08 -0.06 -0.04 7.28 7.44 2jw5A2 PHE 130 HE2 0.07 0.06 -0.12 -0.04 7.38 7.35 2jw5A2 PHE 130 HZ 0.04 0.05 -0.12 -0.04 7.32 7.26 2jw5A2 SER 131 H 0.05 0.11 0.11 -0.55 8.46 8.18 2jw5A2 SER 131 HA 0.05 0.30 0.98 -0.75 4.49 5.06 2jw5A2 SER 131 HB2 -0.02 -0.05 0.02 -0.04 3.95 3.86 2jw5A2 SER 131 HB3 0.01 0.07 0.14 -0.04 3.93 4.11 2jw5A2 ILE 132 H 0.07 0.43 0.26 -0.55 8.25 8.46 2jw5A2 ILE 132 HA 0.06 0.22 0.68 -0.75 4.18 4.38 2jw5A2 ILE 132 HB 0.11 -0.13 0.21 -0.04 1.89 2.05 2jw5A2 ILE 132 HG12 0.06 0.08 -0.08 -0.04 1.49 1.51 2jw5A2 ILE 132 HG13 0.07 0.06 -0.12 -0.04 1.21 1.18 2jw5A2 ILE 132 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.87 2jw5A2 ILE 132 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.79 2jw5A2 PHE 133 H 0.13 0.10 0.17 -0.55 8.34 8.19 2jw5A2 PHE 133 HA -0.33 0.04 0.44 -0.75 4.62 4.02 2jw5A2 PHE 133 HB2 -0.14 -0.02 -0.03 -0.04 3.15 2.92 2jw5A2 PHE 133 HB3 -0.11 0.24 -0.12 -0.04 3.06 3.02 2jw5A2 PHE 133 HD2 -0.26 -0.01 0.06 -0.04 7.28 7.03 2jw5A2 PHE 133 HE2 -0.16 0.01 0.01 -0.04 7.38 7.20 2jw5A2 PHE 133 HZ -0.11 0.01 0.00 -0.04 7.32 7.18 2jw5A2 ILE 134 H -0.08 0.75 -0.99 -0.55 8.25 7.39 2jw5A2 ILE 134 HA -0.13 -0.14 0.30 -0.75 4.18 3.45 2jw5A2 ILE 134 HB -1.14 0.04 -0.23 -0.04 1.89 0.52 2jw5A2 ILE 134 HG12 -0.40 -0.12 0.21 -0.04 1.49 1.14 2jw5A2 ILE 134 HG13 -0.66 0.02 0.17 -0.04 1.21 0.71 2jw5A2 ILE 134 HG23 -0.23 -0.01 -0.15 -0.04 0.93 0.50 2jw5A2 ILE 134 HD13 -0.06 -0.03 0.06 -0.04 0.88 0.81 2jw5A2 PRO 135 HA -0.03 0.08 0.22 -0.51 4.44 4.20 2jw5A2 PRO 135 HB2 0.03 0.04 0.09 -0.04 2.28 2.40 2jw5A2 PRO 135 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2jw5A2 PRO 135 HG2 0.12 0.14 0.09 -0.04 2.03 2.34 2jw5A2 PRO 135 HG3 0.22 0.01 0.05 -0.04 2.03 2.27 2jw5A2 PRO 135 HD2 -0.05 0.09 0.16 -0.04 3.68 3.83 2jw5A2 PRO 135 HD3 -0.21 0.11 0.03 -0.04 3.65 3.54