============================================================================= 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 4.007 7.614 -0.680 -99.200 -91.000 TRP6 11 1.020 5.513 7.312 1.157 -99.200 -91.000 HIS 18 0.900 16.654 19.566 6.255 -99.200 -91.000 PHE 32 1.000 15.143 6.908 8.528 -99.200 -91.000 HIS 39 0.900 6.699 10.375 -1.522 -99.200 -91.000 HIS 53 0.900 6.409 17.392 9.375 -99.200 -91.000 TYR 62 0.840 14.580 23.667 19.388 -99.200 -91.000 TRP 85 1.040 6.562 12.423 12.206 -99.200 -91.000 TRP6 85 1.020 7.131 13.020 9.962 -99.200 -91.000 PHE 101 1.000 6.969 8.395 17.379 -99.200 -91.000 PHE 104 1.000 8.550 22.972 22.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jw5A5 GLY 30 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 2jw5A5 GLY 30 HA3 -0.01 -0.10 0.20 -0.51 4.01 3.60 2jw5A5 SER 31 H -0.00 0.08 0.07 -0.55 8.46 8.06 2jw5A5 SER 31 HA -0.00 0.04 0.50 -0.75 4.49 4.28 2jw5A5 SER 31 HB2 0.00 -0.07 0.08 -0.04 3.95 3.92 2jw5A5 SER 31 HB3 0.00 0.02 0.10 -0.04 3.93 4.02 2jw5A5 ASN 32 H 0.00 0.11 0.16 -0.55 8.53 8.26 2jw5A5 ASN 32 HA 0.00 0.15 0.41 -0.75 4.76 4.57 2jw5A5 ASN 32 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 2jw5A5 ASN 32 HB3 0.00 -0.03 0.06 -0.04 2.79 2.77 2jw5A5 ASN 32 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 2jw5A5 ASN 32 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 2jw5A5 SER 33 H 0.00 0.04 -0.17 -0.55 8.46 7.78 2jw5A5 SER 33 HA 0.01 0.06 0.30 -0.75 4.49 4.10 2jw5A5 SER 33 HB2 0.01 0.11 -0.37 -0.04 3.95 3.66 2jw5A5 SER 33 HB3 0.01 0.01 0.19 -0.04 3.93 4.11 2jw5A5 GLY 34 H 0.01 0.85 0.34 -0.55 8.43 9.08 2jw5A5 GLY 34 HA2 0.01 0.03 0.32 -0.51 4.01 3.85 2jw5A5 GLY 34 HA3 0.01 0.09 0.42 -0.51 4.01 4.02 2jw5A5 GLU 35 H 0.01 0.01 -0.86 -0.55 8.60 7.22 2jw5A5 GLU 35 HA 0.02 0.07 0.54 -0.75 4.29 4.17 2jw5A5 GLU 35 HB2 0.01 0.09 -0.25 -0.04 2.09 1.90 2jw5A5 GLU 35 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2jw5A5 GLU 35 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2jw5A5 GLU 35 HG3 0.01 -0.01 -0.15 -0.04 2.34 2.15 2jw5A5 GLU 36 H 0.03 0.14 0.01 -0.55 8.60 8.23 2jw5A5 GLU 36 HA 0.03 0.13 0.41 -0.75 4.29 4.10 2jw5A5 GLU 36 HB2 0.05 0.06 0.04 -0.04 2.09 2.20 2jw5A5 GLU 36 HB3 0.03 0.03 0.10 -0.04 1.99 2.12 2jw5A5 GLU 36 HG2 0.06 -0.10 0.14 -0.04 2.34 2.40 2jw5A5 GLU 36 HG3 0.10 -0.22 -0.04 -0.04 2.34 2.14 2jw5A5 ALA 37 H 0.05 0.02 -0.09 -0.55 8.40 7.83 2jw5A5 ALA 37 HA 0.04 0.01 0.27 -0.75 4.34 3.91 2jw5A5 ALA 37 HB3 0.02 0.05 -0.08 -0.04 1.41 1.36 2jw5A5 GLU 38 H 0.15 -0.05 -0.27 -0.55 8.60 7.88 2jw5A5 GLU 38 HA 0.12 0.18 0.41 -0.75 4.29 4.25 2jw5A5 GLU 38 HB2 0.34 -0.11 0.05 -0.04 2.09 2.34 2jw5A5 GLU 38 HB3 0.25 0.04 -0.07 -0.04 1.99 2.17 2jw5A5 GLU 38 HG2 0.09 -0.08 -0.10 -0.04 2.34 2.21 2jw5A5 GLU 38 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34 2jw5A5 GLU 39 H 0.23 0.00 -0.12 -0.55 8.60 8.17 2jw5A5 GLU 39 HA 0.00 0.07 0.35 -0.75 4.29 3.96 2jw5A5 GLU 39 HB2 0.05 0.21 -0.19 -0.04 2.09 2.12 2jw5A5 GLU 39 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 2jw5A5 GLU 39 HG2 -0.17 0.05 0.06 -0.04 2.34 2.24 2jw5A5 GLU 39 HG3 -0.01 -0.11 -0.22 -0.04 2.34 1.95 2jw5A5 TRP 40 H -0.54 0.03 0.04 -0.55 7.97 6.95 2jw5A5 TRP 40 HA 0.02 0.30 0.80 -0.75 4.62 4.99 2jw5A5 TRP 40 HB2 -0.11 0.10 -0.10 -0.04 3.23 3.09 2jw5A5 TRP 40 HB3 -0.04 0.09 -0.01 -0.04 3.23 3.23 2jw5A5 TRP 40 HD1 0.07 -0.05 -0.15 -0.04 7.22 7.05 2jw5A5 TRP 40 HE1 0.08 -0.02 0.07 -0.04 10.20 10.29 2jw5A5 TRP 40 HE3 -0.26 -0.00 -0.16 -0.04 7.59 7.13 2jw5A5 TRP 40 HZ2 -0.08 -0.02 0.05 -0.04 7.44 7.35 2jw5A5 TRP 40 HZ3 -0.28 0.01 -0.19 -0.04 7.13 6.63 2jw5A5 TRP 40 HH2 -0.20 -0.06 0.02 -0.04 7.19 6.91 2jw5A5 LEU 41 H -1.79 0.08 0.07 -0.55 8.37 6.18 2jw5A5 LEU 41 HA -0.13 0.15 0.45 -0.75 4.35 4.06 2jw5A5 LEU 41 HB2 -1.53 0.02 0.03 -0.04 1.64 0.12 2jw5A5 LEU 41 HB3 -0.87 0.05 -0.04 -0.04 1.64 0.74 2jw5A5 LEU 41 HG -0.10 -0.01 0.04 -0.04 1.64 1.53 2jw5A5 LEU 41 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.69 2jw5A5 LEU 41 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.64 2jw5A5 SER 42 H 0.07 0.01 -0.75 -0.55 8.46 7.24 2jw5A5 SER 42 HA 0.00 0.13 0.36 -0.75 4.49 4.24 2jw5A5 SER 42 HB2 -0.07 0.07 0.02 -0.04 3.95 3.93 2jw5A5 SER 42 HB3 -0.12 -0.09 -0.15 -0.04 3.93 3.53 2jw5A5 SER 43 H 0.03 0.17 -0.66 -0.55 8.46 7.45 2jw5A5 SER 43 HA 0.04 0.06 0.34 -0.75 4.49 4.18 2jw5A5 SER 43 HB2 0.06 -0.05 0.05 -0.04 3.95 3.97 2jw5A5 SER 43 HB3 0.06 0.05 0.05 -0.04 3.93 4.05 2jw5A5 LEU 44 H 0.05 0.37 -0.57 -0.55 8.37 7.67 2jw5A5 LEU 44 HA 0.11 0.17 0.72 -0.75 4.35 4.59 2jw5A5 LEU 44 HB2 0.22 -0.07 0.02 -0.04 1.64 1.76 2jw5A5 LEU 44 HB3 0.15 0.00 -0.18 -0.04 1.64 1.57 2jw5A5 LEU 44 HG 0.05 0.10 -0.04 -0.04 1.64 1.71 2jw5A5 LEU 44 HD13 0.12 0.01 -0.38 -0.04 0.93 0.63 2jw5A5 LEU 44 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.78 2jw5A5 ARG 45 H 0.19 0.14 0.13 -0.55 8.46 8.36 2jw5A5 ARG 45 HA 0.08 0.25 0.94 -0.75 4.34 4.86 2jw5A5 ARG 45 HB2 0.09 0.15 0.19 -0.04 1.90 2.28 2jw5A5 ARG 45 HB3 0.08 -0.08 -0.04 -0.04 1.80 1.71 2jw5A5 ARG 45 HG2 0.04 -0.09 -0.12 -0.04 1.67 1.46 2jw5A5 ARG 45 HG3 0.05 0.14 -0.24 -0.04 1.67 1.58 2jw5A5 ARG 45 HD2 0.08 -0.20 -0.09 -0.04 3.22 2.96 2jw5A5 ARG 45 HD3 0.04 0.21 0.06 -0.04 3.22 3.50 2jw5A5 ALA 46 H 0.10 0.27 0.10 -0.55 8.40 8.34 2jw5A5 ALA 46 HA 0.19 0.12 0.79 -0.75 4.34 4.69 2jw5A5 ALA 46 HB3 0.17 -0.01 -0.02 -0.04 1.41 1.51 2jw5A5 HIS 47 H 0.18 0.16 0.16 -0.55 8.41 8.36 2jw5A5 HIS 47 HA 0.06 0.06 0.68 -0.75 4.63 4.67 2jw5A5 HIS 47 HB2 0.04 0.11 -0.22 -0.04 3.26 3.16 2jw5A5 HIS 47 HB3 0.04 -0.01 0.15 -0.04 3.20 3.33 2jw5A5 HIS 47 HD2 0.02 0.09 -0.23 -0.04 6.97 6.80 2jw5A5 HIS 47 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 2jw5A5 VAL 48 H -0.26 0.20 0.13 -0.55 8.24 7.77 2jw5A5 VAL 48 HA 0.05 0.27 0.96 -0.75 4.13 4.65 2jw5A5 VAL 48 HB -0.03 -0.00 0.11 -0.04 2.12 2.16 2jw5A5 VAL 48 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.79 2jw5A5 VAL 48 HG23 0.16 -0.04 -0.15 -0.04 0.95 0.88 2jw5A5 VAL 49 H 0.04 0.35 0.21 -0.55 8.24 8.29 2jw5A5 VAL 49 HA 0.05 0.20 0.50 -0.75 4.13 4.13 2jw5A5 VAL 49 HB 0.02 -0.19 0.26 -0.04 2.12 2.17 2jw5A5 VAL 49 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 2jw5A5 VAL 49 HG23 0.08 0.09 0.01 -0.04 0.95 1.09 2jw5A5 ARG 50 H -0.03 0.39 0.27 -0.55 8.46 8.54 2jw5A5 ARG 50 HA -0.03 0.09 0.27 -0.75 4.34 3.93 2jw5A5 ARG 50 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 2jw5A5 ARG 50 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.77 2jw5A5 ARG 50 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.60 2jw5A5 ARG 50 HG3 -0.07 0.12 0.12 -0.04 1.67 1.80 2jw5A5 ARG 50 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2jw5A5 ARG 50 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.17 2jw5A5 THR 51 H 0.01 0.12 -0.23 -0.55 8.28 7.62 2jw5A5 THR 51 HA -0.00 0.15 0.40 -0.75 4.39 4.19 2jw5A5 THR 51 HB -0.00 0.03 0.05 -0.04 4.32 4.35 2jw5A5 THR 51 HG23 0.01 0.02 0.01 -0.04 1.22 1.21 2jw5A5 GLY 52 H -0.00 0.05 -0.70 -0.55 8.43 7.23 2jw5A5 GLY 52 HA2 -0.01 0.19 0.70 -0.51 4.01 4.38 2jw5A5 GLY 52 HA3 -0.00 -0.10 0.27 -0.51 4.01 3.67 2jw5A5 ILE 53 H -0.02 0.84 0.16 -0.55 8.25 8.68 2jw5A5 ILE 53 HA -0.06 0.02 0.63 -0.75 4.18 4.02 2jw5A5 ILE 53 HB -0.07 0.10 0.07 -0.04 1.89 1.96 2jw5A5 ILE 53 HG12 -0.05 -0.22 0.02 -0.04 1.49 1.20 2jw5A5 ILE 53 HG13 -0.02 0.07 0.13 -0.04 1.21 1.34 2jw5A5 ILE 53 HG23 -0.21 0.03 -0.29 -0.04 0.93 0.42 2jw5A5 ILE 53 HD13 -0.11 0.03 -0.20 -0.04 0.88 0.56 2jw5A5 GLY 54 H -0.03 0.52 -0.19 -0.55 8.43 8.18 2jw5A5 GLY 54 HA2 -0.03 0.12 0.73 -0.51 4.01 4.32 2jw5A5 GLY 54 HA3 -0.02 0.15 0.21 -0.51 4.01 3.85 2jw5A5 ARG 55 H -0.05 -0.03 -0.17 -0.55 8.46 7.66 2jw5A5 ARG 55 HA -0.02 0.19 0.56 -0.75 4.34 4.32 2jw5A5 ARG 55 HB2 -0.03 0.08 0.05 -0.04 1.90 1.95 2jw5A5 ARG 55 HB3 -0.03 0.08 0.12 -0.04 1.80 1.92 2jw5A5 ARG 55 HG2 -0.06 -0.00 0.14 -0.04 1.67 1.70 2jw5A5 ARG 55 HG3 -0.08 -0.29 0.11 -0.04 1.67 1.36 2jw5A5 ARG 55 HD2 -0.05 0.09 0.08 -0.04 3.22 3.30 2jw5A5 ARG 55 HD3 -0.10 -0.07 0.08 -0.04 3.22 3.09 2jw5A5 ALA 56 H -0.06 -0.04 0.00 -0.55 8.40 7.76 2jw5A5 ALA 56 HA -0.02 0.04 0.31 -0.75 4.34 3.92 2jw5A5 ALA 56 HB3 -0.01 0.06 0.00 -0.04 1.41 1.42 2jw5A5 ARG 57 H 0.00 0.25 0.09 -0.55 8.46 8.26 2jw5A5 ARG 57 HA 0.05 0.08 0.40 -0.75 4.34 4.12 2jw5A5 ARG 57 HB2 0.03 0.04 -0.15 -0.04 1.90 1.77 2jw5A5 ARG 57 HB3 0.02 0.22 0.19 -0.04 1.80 2.18 2jw5A5 ARG 57 HG2 0.10 -0.04 0.06 -0.04 1.67 1.75 2jw5A5 ARG 57 HG3 0.06 0.06 -0.01 -0.04 1.67 1.74 2jw5A5 ARG 57 HD2 0.09 0.04 -0.06 -0.04 3.22 3.25 2jw5A5 ARG 57 HD3 0.18 -0.05 -0.40 -0.04 3.22 2.91 2jw5A5 ALA 58 H -0.10 0.84 -0.71 -0.55 8.40 7.89 2jw5A5 ALA 58 HA -0.79 0.14 0.40 -0.75 4.34 3.33 2jw5A5 ALA 58 HB3 -0.35 0.00 0.06 -0.04 1.41 1.08 2jw5A5 GLU 59 H -0.09 -0.03 -0.47 -0.55 8.60 7.46 2jw5A5 GLU 59 HA -0.07 0.16 0.45 -0.75 4.29 4.07 2jw5A5 GLU 59 HB2 -0.01 0.05 -0.01 -0.04 2.09 2.08 2jw5A5 GLU 59 HB3 -0.04 0.26 0.08 -0.04 1.99 2.25 2jw5A5 GLU 59 HG2 -0.02 -0.28 -0.09 -0.04 2.34 1.91 2jw5A5 GLU 59 HG3 0.01 0.05 -0.13 -0.04 2.34 2.24 2jw5A5 LEU 60 H 0.06 0.06 -0.35 -0.55 8.37 7.60 2jw5A5 LEU 60 HA 0.08 0.03 0.30 -0.75 4.35 4.01 2jw5A5 LEU 60 HB2 0.11 0.01 0.12 -0.04 1.64 1.85 2jw5A5 LEU 60 HB3 0.16 0.07 -0.06 -0.04 1.64 1.77 2jw5A5 LEU 60 HG 0.05 -0.01 0.05 -0.04 1.64 1.69 2jw5A5 LEU 60 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 2jw5A5 LEU 60 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 2jw5A5 PHE 61 H 0.40 0.19 -1.18 -0.55 8.34 7.20 2jw5A5 PHE 61 HA 0.03 0.04 0.24 -0.75 4.62 4.18 2jw5A5 PHE 61 HB2 0.03 0.12 0.11 -0.04 3.15 3.37 2jw5A5 PHE 61 HB3 0.05 -0.05 -0.08 -0.04 3.06 2.94 2jw5A5 PHE 61 HD2 0.05 -0.07 -0.03 -0.04 7.28 7.18 2jw5A5 PHE 61 HE2 0.02 0.03 0.02 -0.04 7.38 7.40 2jw5A5 PHE 61 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2jw5A5 GLU 62 H 0.16 0.41 -0.15 -0.55 8.60 8.49 2jw5A5 GLU 62 HA 0.07 0.07 0.38 -0.75 4.29 4.06 2jw5A5 GLU 62 HB2 0.00 0.06 -0.04 -0.04 2.09 2.06 2jw5A5 GLU 62 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.94 2jw5A5 GLU 62 HG2 0.04 0.01 0.15 -0.04 2.34 2.51 2jw5A5 GLU 62 HG3 0.05 -0.13 0.10 -0.04 2.34 2.32 2jw5A5 LYS 63 H 0.07 0.15 -0.19 -0.55 8.42 7.90 2jw5A5 LYS 63 HA 0.02 0.07 0.44 -0.75 4.32 4.10 2jw5A5 LYS 63 HB2 0.06 0.04 0.19 -0.04 1.87 2.11 2jw5A5 LYS 63 HB3 0.04 0.01 0.02 -0.04 1.79 1.81 2jw5A5 LYS 63 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 2jw5A5 LYS 63 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 2jw5A5 LYS 63 HD2 0.03 -0.08 -0.04 -0.04 1.69 1.56 2jw5A5 LYS 63 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 2jw5A5 LYS 63 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2jw5A5 LYS 63 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2jw5A5 GLN 64 H 0.07 0.94 -0.07 -0.55 8.47 8.87 2jw5A5 GLN 64 HA 0.07 0.00 0.38 -0.75 4.36 4.06 2jw5A5 GLN 64 HB2 0.02 0.15 0.04 -0.04 2.15 2.31 2jw5A5 GLN 64 HB3 0.05 -0.02 0.02 -0.04 2.02 2.04 2jw5A5 GLN 64 HG2 0.06 -0.04 -0.01 -0.04 2.40 2.37 2jw5A5 GLN 64 HG3 0.08 0.07 -0.18 -0.04 2.39 2.32 2jw5A5 GLN 64 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 2jw5A5 GLN 64 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 2jw5A5 ILE 65 H 0.04 0.31 -0.63 -0.55 8.25 7.42 2jw5A5 ILE 65 HA 0.00 0.03 0.59 -0.75 4.18 4.05 2jw5A5 ILE 65 HB 0.03 0.18 0.11 -0.04 1.89 2.17 2jw5A5 ILE 65 HG12 -0.07 -0.05 -0.05 -0.04 1.49 1.29 2jw5A5 ILE 65 HG13 0.00 0.13 -0.01 -0.04 1.21 1.29 2jw5A5 ILE 65 HG23 0.01 0.03 -0.04 -0.04 0.93 0.90 2jw5A5 ILE 65 HD13 0.09 -0.05 -0.13 -0.04 0.88 0.75 2jw5A5 VAL 66 H 0.01 0.28 -0.13 -0.55 8.24 7.85 2jw5A5 VAL 66 HA -0.06 0.29 0.47 -0.75 4.13 4.08 2jw5A5 VAL 66 HB 0.00 0.03 0.22 -0.04 2.12 2.32 2jw5A5 VAL 66 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 2jw5A5 VAL 66 HG23 -0.01 0.00 0.01 -0.04 0.95 0.92 2jw5A5 GLN 67 H 0.01 0.55 -0.02 -0.55 8.47 8.47 2jw5A5 GLN 67 HA -0.01 0.09 0.45 -0.75 4.36 4.13 2jw5A5 GLN 67 HB2 0.04 -0.02 0.02 -0.04 2.15 2.16 2jw5A5 GLN 67 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 2jw5A5 GLN 67 HG2 0.07 0.08 0.13 -0.04 2.40 2.63 2jw5A5 GLN 67 HG3 0.12 0.03 -0.04 -0.04 2.39 2.46 2jw5A5 GLN 67 HE21 0.14 0.09 0.06 -0.04 6.97 7.22 2jw5A5 GLN 67 HE22 0.07 -0.05 0.01 -0.04 7.69 7.68 2jw5A5 HIS 68 H 0.06 0.28 -0.32 -0.55 8.41 7.88 2jw5A5 HIS 68 HA 0.07 0.05 0.42 -0.75 4.63 4.41 2jw5A5 HIS 68 HB2 0.19 -0.02 0.14 -0.04 3.26 3.52 2jw5A5 HIS 68 HB3 -0.15 0.26 0.17 -0.04 3.20 3.44 2jw5A5 HIS 68 HD2 -0.49 0.23 0.10 -0.04 6.97 6.76 2jw5A5 HIS 68 HE1 -0.60 -0.21 -0.11 -0.04 7.75 6.78 2jw5A5 GLY 69 H -0.28 0.21 -1.12 -0.55 8.43 6.69 2jw5A5 GLY 69 HA2 -0.23 0.08 0.20 -0.51 4.01 3.54 2jw5A5 GLY 69 HA3 -0.40 0.08 0.70 -0.51 4.01 3.89 2jw5A5 GLY 70 H -0.63 0.17 -0.13 -0.55 8.43 7.29 2jw5A5 GLY 70 HA2 -0.18 0.08 0.59 -0.51 4.01 3.99 2jw5A5 GLY 70 HA3 -0.07 -0.04 0.27 -0.51 4.01 3.67 2jw5A5 GLN 71 H -0.09 0.25 0.16 -0.55 8.47 8.25 2jw5A5 GLN 71 HA -0.04 -0.01 0.42 -0.75 4.36 3.98 2jw5A5 GLN 71 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 2jw5A5 GLN 71 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.98 2jw5A5 GLN 71 HG2 -0.04 -0.04 -0.00 -0.04 2.40 2.28 2jw5A5 GLN 71 HG3 -0.07 0.13 0.02 -0.04 2.39 2.43 2jw5A5 GLN 71 HE21 -0.01 0.00 0.00 -0.04 6.97 6.92 2jw5A5 GLN 71 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 2jw5A5 LEU 72 H 0.00 0.07 0.17 -0.55 8.37 8.07 2jw5A5 LEU 72 HA 0.06 0.21 0.72 -0.75 4.35 4.59 2jw5A5 LEU 72 HB2 0.02 -0.05 0.12 -0.04 1.64 1.68 2jw5A5 LEU 72 HB3 0.04 -0.00 0.02 -0.04 1.64 1.65 2jw5A5 LEU 72 HG 0.00 0.06 0.00 -0.04 1.64 1.66 2jw5A5 LEU 72 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 2jw5A5 LEU 72 HD23 0.03 0.04 -0.12 -0.04 0.89 0.80 2jw5A5 CYS 73 H 0.12 0.28 0.07 -0.55 8.50 8.42 2jw5A5 CYS 73 HA 0.05 0.18 0.81 -0.75 4.58 4.87 2jw5A5 CYS 73 HB2 0.06 0.01 -0.15 -0.04 2.97 2.85 2jw5A5 CYS 73 HB3 0.03 -0.00 -0.14 -0.04 2.97 2.81 2jw5A5 PRO 74 HA 0.16 0.12 0.48 -0.51 4.44 4.68 2jw5A5 PRO 74 HB2 0.06 -0.03 0.10 -0.04 2.28 2.38 2jw5A5 PRO 74 HB3 0.12 0.04 0.10 -0.04 2.02 2.25 2jw5A5 PRO 74 HG2 0.03 -0.03 0.05 -0.04 2.03 2.05 2jw5A5 PRO 74 HG3 0.05 0.07 0.07 -0.04 2.03 2.17 2jw5A5 PRO 74 HD2 0.04 0.08 0.22 -0.04 3.68 3.97 2jw5A5 PRO 74 HD3 0.06 0.37 0.09 -0.04 3.65 4.13 2jw5A5 ALA 75 H -0.03 0.21 0.19 -0.55 8.40 8.22 2jw5A5 ALA 75 HA -0.08 0.11 0.34 -0.75 4.34 3.96 2jw5A5 ALA 75 HB3 -0.04 0.01 0.19 -0.04 1.41 1.53 2jw5A5 GLN 76 H 0.00 -0.14 -1.16 -0.55 8.47 6.63 2jw5A5 GLN 76 HA -0.00 0.08 0.46 -0.75 4.36 4.15 2jw5A5 GLN 76 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 2jw5A5 GLN 76 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 2jw5A5 GLN 76 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 2jw5A5 GLN 76 HG3 0.02 -0.10 -0.03 -0.04 2.39 2.24 2jw5A5 GLN 76 HE21 0.03 -0.03 0.02 -0.04 6.97 6.95 2jw5A5 GLN 76 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2jw5A5 GLY 77 H -0.01 0.78 -0.20 -0.55 8.43 8.45 2jw5A5 GLY 77 HA2 -0.00 0.17 0.75 -0.51 4.01 4.42 2jw5A5 GLY 77 HA3 0.00 -0.07 0.25 -0.51 4.01 3.67 2jw5A5 PRO 78 HA -0.02 0.15 0.44 -0.51 4.44 4.50 2jw5A5 PRO 78 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 2jw5A5 PRO 78 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 2jw5A5 PRO 78 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 2jw5A5 PRO 78 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2jw5A5 PRO 78 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 2jw5A5 PRO 78 HD3 -0.01 0.18 0.15 -0.04 3.65 3.94 2jw5A5 GLY 79 H -0.00 0.04 -0.36 -0.55 8.43 7.56 2jw5A5 GLY 79 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 2jw5A5 GLY 79 HA3 0.01 -0.02 0.20 -0.51 4.01 3.69 2jw5A5 VAL 80 H -0.01 0.12 -0.88 -0.55 8.24 6.92 2jw5A5 VAL 80 HA 0.03 -0.06 0.39 -0.75 4.13 3.73 2jw5A5 VAL 80 HB -0.06 0.27 -0.02 -0.04 2.12 2.27 2jw5A5 VAL 80 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.74 2jw5A5 VAL 80 HG23 -0.11 -0.05 -0.19 -0.04 0.95 0.56 2jw5A5 THR 81 H 0.00 0.03 0.28 -0.55 8.28 8.04 2jw5A5 THR 81 HA -0.14 0.13 0.75 -0.75 4.39 4.38 2jw5A5 THR 81 HB -0.10 0.15 0.00 -0.04 4.32 4.33 2jw5A5 THR 81 HG23 0.09 0.08 0.14 -0.04 1.22 1.49 2jw5A5 HIS 82 H 0.02 0.24 0.34 -0.55 8.41 8.47 2jw5A5 HIS 82 HA -0.25 0.32 1.04 -0.75 4.63 4.99 2jw5A5 HIS 82 HB2 -0.12 0.08 0.22 -0.04 3.26 3.40 2jw5A5 HIS 82 HB3 -0.65 -0.10 -0.01 -0.04 3.20 2.39 2jw5A5 HIS 82 HD2 0.01 0.11 0.02 -0.04 6.97 7.07 2jw5A5 HIS 82 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.67 2jw5A5 ILE 83 H -0.09 0.27 0.38 -0.55 8.25 8.26 2jw5A5 ILE 83 HA 0.11 0.33 1.03 -0.75 4.18 4.90 2jw5A5 ILE 83 HB 0.04 -0.16 0.20 -0.04 1.89 1.93 2jw5A5 ILE 83 HG12 -0.03 0.11 -0.35 -0.04 1.49 1.17 2jw5A5 ILE 83 HG13 0.00 0.01 -0.22 -0.04 1.21 0.96 2jw5A5 ILE 83 HG23 0.09 0.00 -0.15 -0.04 0.93 0.84 2jw5A5 ILE 83 HD13 -0.02 0.05 -0.34 -0.04 0.88 0.53 2jw5A5 VAL 84 H 0.13 0.55 0.23 -0.55 8.24 8.59 2jw5A5 VAL 84 HA 0.12 0.28 0.52 -0.75 4.13 4.30 2jw5A5 VAL 84 HB 0.30 0.05 -0.14 -0.04 2.12 2.29 2jw5A5 VAL 84 HG13 0.21 0.02 -0.07 -0.04 0.97 1.08 2jw5A5 VAL 84 HG23 0.26 -0.05 -0.31 -0.04 0.95 0.80 2jw5A5 VAL 85 H 0.11 0.25 0.31 -0.55 8.24 8.36 2jw5A5 VAL 85 HA 0.04 0.13 0.87 -0.75 4.13 4.42 2jw5A5 VAL 85 HB 0.03 -0.10 0.07 -0.04 2.12 2.08 2jw5A5 VAL 85 HG13 0.06 0.10 -0.27 -0.04 0.97 0.81 2jw5A5 VAL 85 HG23 0.07 0.02 0.03 -0.04 0.95 1.03 2jw5A5 ASP 86 H -0.01 0.22 0.10 -0.55 8.40 8.17 2jw5A5 ASP 86 HA -0.03 0.10 0.50 -0.75 4.63 4.45 2jw5A5 ASP 86 HB2 -0.04 0.10 0.25 -0.04 2.71 2.98 2jw5A5 ASP 86 HB3 -0.07 -0.01 0.13 -0.04 2.70 2.71 2jw5A5 GLU 87 H 0.04 0.10 -1.30 -0.55 8.60 6.89 2jw5A5 GLU 87 HA 0.06 0.08 0.27 -0.75 4.29 3.94 2jw5A5 GLU 87 HB2 0.04 0.23 0.12 -0.04 2.09 2.43 2jw5A5 GLU 87 HB3 0.06 0.04 0.10 -0.04 1.99 2.15 2jw5A5 GLU 87 HG2 0.09 -0.04 0.06 -0.04 2.34 2.42 2jw5A5 GLU 87 HG3 0.05 -0.11 -0.40 -0.04 2.34 1.84 2jw5A5 GLY 88 H 0.01 -0.11 -1.44 -0.55 8.43 6.35 2jw5A5 GLY 88 HA2 0.01 0.12 0.36 -0.51 4.01 3.99 2jw5A5 GLY 88 HA3 0.00 -0.00 0.22 -0.51 4.01 3.72 2jw5A5 MET 89 H 0.01 -0.12 -0.24 -0.55 8.47 7.58 2jw5A5 MET 89 HA 0.00 0.21 0.75 -0.75 4.52 4.72 2jw5A5 MET 89 HB2 -0.01 0.00 -0.03 -0.04 2.15 2.08 2jw5A5 MET 89 HB3 -0.00 0.01 -0.06 -0.04 2.03 1.94 2jw5A5 MET 89 HG2 0.02 -0.13 -0.11 -0.04 2.63 2.37 2jw5A5 MET 89 HG3 0.01 0.14 -0.27 -0.04 2.56 2.39 2jw5A5 MET 89 HE3 0.00 -0.03 -0.01 -0.04 2.10 2.01 2jw5A5 ASP 90 H -0.01 0.11 0.10 -0.55 8.40 8.05 2jw5A5 ASP 90 HA 0.05 0.24 0.59 -0.75 4.63 4.76 2jw5A5 ASP 90 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.67 2jw5A5 ASP 90 HB3 0.04 -0.07 0.12 -0.04 2.70 2.75 2jw5A5 TYR 91 H 0.16 0.22 0.08 -0.55 8.29 8.20 2jw5A5 TYR 91 HA 0.01 0.12 0.36 -0.75 4.56 4.30 2jw5A5 TYR 91 HB2 0.02 -0.02 0.09 -0.04 3.06 3.11 2jw5A5 TYR 91 HB3 -0.02 -0.02 -0.00 -0.04 2.98 2.89 2jw5A5 TYR 91 HD2 -0.04 -0.07 -0.10 -0.04 7.15 6.90 2jw5A5 TYR 91 HE2 -0.05 0.03 -0.04 -0.04 6.85 6.75 2jw5A5 GLU 92 H -0.30 0.13 -0.08 -0.55 8.60 7.81 2jw5A5 GLU 92 HA -1.19 0.16 0.32 -0.75 4.29 2.83 2jw5A5 GLU 92 HB2 -0.24 0.09 0.02 -0.04 2.09 1.92 2jw5A5 GLU 92 HB3 -0.23 0.07 0.09 -0.04 1.99 1.87 2jw5A5 GLU 92 HG2 -0.06 0.10 -0.00 -0.04 2.34 2.34 2jw5A5 GLU 92 HG3 -0.13 -0.34 -0.03 -0.04 2.34 1.80 2jw5A5 ARG 93 H -0.17 -0.02 -0.55 -0.55 8.46 7.17 2jw5A5 ARG 93 HA -0.10 0.13 0.48 -0.75 4.34 4.09 2jw5A5 ARG 93 HB2 -0.06 0.04 0.05 -0.04 1.90 1.89 2jw5A5 ARG 93 HB3 -0.05 -0.05 0.07 -0.04 1.80 1.73 2jw5A5 ARG 93 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 2jw5A5 ARG 93 HG3 -0.03 -0.02 -0.29 -0.04 1.67 1.29 2jw5A5 ARG 93 HD2 -0.05 -0.08 0.12 -0.04 3.22 3.17 2jw5A5 ARG 93 HD3 -0.05 0.04 0.03 -0.04 3.22 3.20 2jw5A5 ALA 94 H -0.10 0.58 -0.15 -0.55 8.40 8.18 2jw5A5 ALA 94 HA -0.02 -0.09 0.31 -0.75 4.34 3.79 2jw5A5 ALA 94 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 2jw5A5 LEU 95 H -0.18 0.38 -0.56 -0.55 8.37 7.46 2jw5A5 LEU 95 HA -0.06 0.04 0.34 -0.75 4.35 3.92 2jw5A5 LEU 95 HB2 -0.21 0.19 0.12 -0.04 1.64 1.70 2jw5A5 LEU 95 HB3 -0.09 0.12 -0.01 -0.04 1.64 1.63 2jw5A5 LEU 95 HG -0.03 0.02 -0.07 -0.04 1.64 1.52 2jw5A5 LEU 95 HD13 -0.18 -0.07 -0.15 -0.04 0.93 0.49 2jw5A5 LEU 95 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 2jw5A5 ARG 96 H -0.08 0.30 -0.15 -0.55 8.46 7.97 2jw5A5 ARG 96 HA -0.04 0.07 0.43 -0.75 4.34 4.05 2jw5A5 ARG 96 HB2 -0.05 0.06 0.13 -0.04 1.90 2.00 2jw5A5 ARG 96 HB3 -0.03 -0.01 0.00 -0.04 1.80 1.72 2jw5A5 ARG 96 HG2 -0.07 0.01 0.01 -0.04 1.67 1.59 2jw5A5 ARG 96 HG3 -0.06 -0.01 0.04 -0.04 1.67 1.60 2jw5A5 ARG 96 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2jw5A5 ARG 96 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2jw5A5 LEU 97 H -0.03 0.47 -0.13 -0.55 8.37 8.13 2jw5A5 LEU 97 HA -0.00 0.08 0.39 -0.75 4.35 4.06 2jw5A5 LEU 97 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 2jw5A5 LEU 97 HB3 0.01 -0.14 -0.09 -0.04 1.64 1.38 2jw5A5 LEU 97 HG -0.02 0.16 -0.02 -0.04 1.64 1.72 2jw5A5 LEU 97 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2jw5A5 LEU 97 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.76 2jw5A5 LEU 98 H 0.01 0.68 -0.15 -0.55 8.37 8.36 2jw5A5 LEU 98 HA 0.12 -0.04 0.51 -0.75 4.35 4.19 2jw5A5 LEU 98 HB2 0.11 -0.09 -0.02 -0.04 1.64 1.59 2jw5A5 LEU 98 HB3 0.05 0.05 0.06 -0.04 1.64 1.76 2jw5A5 LEU 98 HG -0.04 0.14 -0.29 -0.04 1.64 1.40 2jw5A5 LEU 98 HD13 -0.23 0.00 -0.37 -0.04 0.93 0.29 2jw5A5 LEU 98 HD23 -0.04 -0.02 -0.27 -0.04 0.89 0.52 2jw5A5 ARG 99 H -0.01 0.08 -0.75 -0.55 8.46 7.23 2jw5A5 ARG 99 HA -0.02 0.03 0.27 -0.75 4.34 3.87 2jw5A5 ARG 99 HB2 -0.00 0.12 0.43 -0.04 1.90 2.40 2jw5A5 ARG 99 HB3 -0.01 -0.07 0.14 -0.04 1.80 1.83 2jw5A5 ARG 99 HG2 0.01 -0.07 -0.06 -0.04 1.67 1.51 2jw5A5 ARG 99 HG3 0.01 0.16 -0.39 -0.04 1.67 1.40 2jw5A5 ARG 99 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 2jw5A5 ARG 99 HD3 0.06 0.06 -0.29 -0.04 3.22 3.01 2jw5A5 LEU 100 H -0.04 0.89 0.13 -0.55 8.37 8.81 2jw5A5 LEU 100 HA -0.03 0.21 0.72 -0.75 4.35 4.50 2jw5A5 LEU 100 HB2 -0.06 -0.06 -0.25 -0.04 1.64 1.23 2jw5A5 LEU 100 HB3 -0.03 -0.11 -0.18 -0.04 1.64 1.28 2jw5A5 LEU 100 HG -0.08 0.18 -0.05 -0.04 1.64 1.66 2jw5A5 LEU 100 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.61 2jw5A5 LEU 100 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.83 2jw5A5 PRO 101 HA -0.02 0.04 0.38 -0.51 4.44 4.33 2jw5A5 PRO 101 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 2jw5A5 PRO 101 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 2jw5A5 PRO 101 HG2 -0.01 0.08 -0.00 -0.04 2.03 2.06 2jw5A5 PRO 101 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 2jw5A5 PRO 101 HD2 -0.02 0.19 0.16 -0.04 3.68 3.98 2jw5A5 PRO 101 HD3 -0.02 0.14 0.02 -0.04 3.65 3.75 2jw5A5 GLN 102 H -0.01 0.14 -0.48 -0.55 8.47 7.58 2jw5A5 GLN 102 HA 0.05 -0.02 0.33 -0.75 4.36 3.97 2jw5A5 GLN 102 HB2 0.02 0.20 0.00 -0.04 2.15 2.33 2jw5A5 GLN 102 HB3 0.01 -0.06 -0.19 -0.04 2.02 1.74 2jw5A5 GLN 102 HG2 0.02 -0.07 -0.09 -0.04 2.40 2.22 2jw5A5 GLN 102 HG3 0.02 0.19 -0.39 -0.04 2.39 2.17 2jw5A5 GLN 102 HE21 0.03 0.37 0.02 -0.04 6.97 7.35 2jw5A5 GLN 102 HE22 0.08 -0.08 0.01 -0.04 7.69 7.66 2jw5A5 LEU 103 H 0.06 0.07 0.03 -0.55 8.37 7.98 2jw5A5 LEU 103 HA -0.01 0.17 0.61 -0.75 4.35 4.37 2jw5A5 LEU 103 HB2 0.01 0.03 -0.08 -0.04 1.64 1.56 2jw5A5 LEU 103 HB3 -0.03 0.09 -0.06 -0.04 1.64 1.60 2jw5A5 LEU 103 HG 0.09 -0.09 -0.09 -0.04 1.64 1.51 2jw5A5 LEU 103 HD13 0.03 -0.01 -0.26 -0.04 0.93 0.65 2jw5A5 LEU 103 HD23 -0.02 -0.01 -0.36 -0.04 0.89 0.46 2jw5A5 PRO 104 HA -0.01 0.04 0.38 -0.51 4.44 4.33 2jw5A5 PRO 104 HB2 -0.02 0.06 0.07 -0.04 2.28 2.35 2jw5A5 PRO 104 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.05 2jw5A5 PRO 104 HG2 -0.04 0.07 0.11 -0.04 2.03 2.13 2jw5A5 PRO 104 HG3 -0.03 0.06 0.15 -0.04 2.03 2.17 2jw5A5 PRO 104 HD2 -0.04 0.07 0.19 -0.04 3.68 3.86 2jw5A5 PRO 104 HD3 -0.03 0.15 0.21 -0.04 3.65 3.95 2jw5A5 PRO 105 HA -0.03 0.00 0.35 -0.51 4.44 4.26 2jw5A5 PRO 105 HB2 -0.02 0.02 0.04 -0.04 2.28 2.27 2jw5A5 PRO 105 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.05 2jw5A5 PRO 105 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 2jw5A5 PRO 105 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2jw5A5 PRO 105 HD2 -0.02 0.10 0.21 -0.04 3.68 3.94 2jw5A5 PRO 105 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 2jw5A5 GLY 106 H -0.05 0.09 0.11 -0.55 8.43 8.03 2jw5A5 GLY 106 HA2 -0.07 -0.07 0.39 -0.51 4.01 3.75 2jw5A5 GLY 106 HA3 -0.06 0.08 0.54 -0.51 4.01 4.06 2jw5A5 ALA 107 H -0.08 0.51 -0.21 -0.55 8.40 8.08 2jw5A5 ALA 107 HA -0.19 -0.06 0.45 -0.75 4.34 3.78 2jw5A5 ALA 107 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34 2jw5A5 GLN 108 H -0.27 0.68 0.41 -0.55 8.47 8.75 2jw5A5 GLN 108 HA -0.09 0.10 0.80 -0.75 4.36 4.42 2jw5A5 GLN 108 HB2 -0.13 -0.14 -0.03 -0.04 2.15 1.81 2jw5A5 GLN 108 HB3 -0.14 0.14 0.04 -0.04 2.02 2.02 2jw5A5 GLN 108 HG2 -0.15 -0.12 -0.06 -0.04 2.40 2.02 2jw5A5 GLN 108 HG3 -0.22 0.15 -0.16 -0.04 2.39 2.12 2jw5A5 GLN 108 HE21 -0.24 -0.03 -0.41 -0.04 6.97 6.25 2jw5A5 GLN 108 HE22 -0.34 -0.19 -0.02 -0.04 7.69 7.10 2jw5A5 LEU 109 H -0.02 0.14 0.19 -0.55 8.37 8.13 2jw5A5 LEU 109 HA -0.04 0.00 1.11 -0.75 4.35 4.68 2jw5A5 LEU 109 HB2 0.12 -0.23 0.24 -0.04 1.64 1.72 2jw5A5 LEU 109 HB3 0.09 0.14 0.12 -0.04 1.64 1.94 2jw5A5 LEU 109 HG 0.05 0.12 -0.24 -0.04 1.64 1.53 2jw5A5 LEU 109 HD13 0.14 -0.02 -0.04 -0.04 0.93 0.98 2jw5A5 LEU 109 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 2jw5A5 VAL 110 H -0.09 0.14 0.23 -0.55 8.24 7.98 2jw5A5 VAL 110 HA 0.03 0.19 1.00 -0.75 4.13 4.60 2jw5A5 VAL 110 HB -0.01 -0.06 0.12 -0.04 2.12 2.14 2jw5A5 VAL 110 HG13 -0.71 0.01 -0.17 -0.04 0.97 0.05 2jw5A5 VAL 110 HG23 -0.21 0.04 -0.26 -0.04 0.95 0.48 2jw5A5 LYS 111 H 0.26 0.28 0.34 -0.55 8.42 8.75 2jw5A5 LYS 111 HA 0.14 0.08 1.09 -0.75 4.32 4.87 2jw5A5 LYS 111 HB2 0.26 0.07 0.25 -0.04 1.87 2.41 2jw5A5 LYS 111 HB3 0.15 -0.17 0.29 -0.04 1.79 2.03 2jw5A5 LYS 111 HG2 0.11 -0.05 0.10 -0.04 1.46 1.58 2jw5A5 LYS 111 HG3 0.15 0.06 -0.15 -0.04 1.46 1.48 2jw5A5 LYS 111 HD2 0.15 -0.05 0.04 -0.04 1.69 1.79 2jw5A5 LYS 111 HD3 0.11 0.05 -0.02 -0.04 1.68 1.78 2jw5A5 LYS 111 HE2 0.27 -0.06 -0.08 -0.04 2.99 3.08 2jw5A5 LYS 111 HE3 0.16 0.08 -0.08 -0.04 2.99 3.10 2jw5A5 SER 112 H 0.12 0.39 0.32 -0.55 8.46 8.75 2jw5A5 SER 112 HA 0.32 0.07 0.40 -0.75 4.49 4.52 2jw5A5 SER 112 HB2 0.08 0.03 0.15 -0.04 3.95 4.17 2jw5A5 SER 112 HB3 0.18 0.04 0.02 -0.04 3.93 4.12 2jw5A5 ALA 113 H 0.08 0.12 -0.11 -0.55 8.40 7.95 2jw5A5 ALA 113 HA -0.11 0.08 0.37 -0.75 4.34 3.92 2jw5A5 ALA 113 HB3 -0.44 0.04 0.04 -0.04 1.41 1.02 2jw5A5 TRP 114 H 0.11 0.08 -0.28 -0.55 7.97 7.34 2jw5A5 TRP 114 HA -0.19 0.06 0.27 -0.75 4.62 4.02 2jw5A5 TRP 114 HB2 0.24 -0.02 0.06 -0.04 3.23 3.47 2jw5A5 TRP 114 HB3 0.09 0.13 0.05 -0.04 3.23 3.46 2jw5A5 TRP 114 HD1 0.28 0.08 -0.49 -0.04 7.22 7.05 2jw5A5 TRP 114 HE1 0.09 0.60 -0.12 -0.04 10.20 10.73 2jw5A5 TRP 114 HE3 0.03 0.01 -0.46 -0.04 7.59 7.13 2jw5A5 TRP 114 HZ2 -0.36 0.04 -0.01 -0.04 7.44 7.06 2jw5A5 TRP 114 HZ3 -0.06 -0.01 -0.12 -0.04 7.13 6.90 2jw5A5 TRP 114 HH2 -0.44 0.06 -0.10 -0.04 7.19 6.67 2jw5A5 LEU 115 H 0.33 0.23 -0.43 -0.55 8.37 7.95 2jw5A5 LEU 115 HA 0.03 0.08 0.41 -0.75 4.35 4.12 2jw5A5 LEU 115 HB2 0.43 -0.02 0.07 -0.04 1.64 2.08 2jw5A5 LEU 115 HB3 0.13 0.01 0.13 -0.04 1.64 1.87 2jw5A5 LEU 115 HG 0.28 -0.06 -0.09 -0.04 1.64 1.73 2jw5A5 LEU 115 HD13 -0.24 0.02 -0.19 -0.04 0.93 0.48 2jw5A5 LEU 115 HD23 0.40 -0.00 -0.09 -0.04 0.89 1.16 2jw5A5 SER 116 H -0.07 0.56 0.09 -0.55 8.46 8.49 2jw5A5 SER 116 HA -0.40 0.02 0.35 -0.75 4.49 3.70 2jw5A5 SER 116 HB2 -0.04 0.00 0.11 -0.04 3.95 3.98 2jw5A5 SER 116 HB3 -0.11 0.02 0.10 -0.04 3.93 3.90 2jw5A5 LEU 117 H -0.25 0.58 -0.16 -0.55 8.37 8.00 2jw5A5 LEU 117 HA -0.19 -0.02 0.32 -0.75 4.35 3.72 2jw5A5 LEU 117 HB2 -0.37 0.17 0.08 -0.04 1.64 1.48 2jw5A5 LEU 117 HB3 -0.25 -0.02 -0.08 -0.04 1.64 1.24 2jw5A5 LEU 117 HG -0.13 -0.01 0.02 -0.04 1.64 1.47 2jw5A5 LEU 117 HD13 -0.28 -0.05 -0.01 -0.04 0.93 0.56 2jw5A5 LEU 117 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.63 2jw5A5 CYS 118 H -0.48 0.39 -0.40 -0.55 8.50 7.47 2jw5A5 CYS 118 HA -0.32 -0.02 0.39 -0.75 4.58 3.88 2jw5A5 CYS 118 HB2 -0.47 0.15 0.20 -0.04 2.97 2.80 2jw5A5 CYS 118 HB3 -0.35 -0.04 0.05 -0.04 2.97 2.59 2jw5A5 LEU 119 H -0.20 0.47 -0.12 -0.55 8.37 7.97 2jw5A5 LEU 119 HA 0.22 -0.02 0.34 -0.75 4.35 4.13 2jw5A5 LEU 119 HB2 -0.16 0.08 0.18 -0.04 1.64 1.70 2jw5A5 LEU 119 HB3 -0.06 -0.04 0.00 -0.04 1.64 1.50 2jw5A5 LEU 119 HG -0.25 0.23 -0.01 -0.04 1.64 1.57 2jw5A5 LEU 119 HD13 -0.39 -0.04 -0.05 -0.04 0.93 0.40 2jw5A5 LEU 119 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2jw5A5 GLN 120 H -0.17 0.35 -0.09 -0.55 8.47 8.01 2jw5A5 GLN 120 HA -0.22 0.06 0.47 -0.75 4.36 3.91 2jw5A5 GLN 120 HB2 -0.13 -0.01 -0.02 -0.04 2.15 1.95 2jw5A5 GLN 120 HB3 -0.13 -0.07 0.05 -0.04 2.02 1.83 2jw5A5 GLN 120 HG2 -0.16 0.17 0.17 -0.04 2.40 2.54 2jw5A5 GLN 120 HG3 -0.13 0.04 0.02 -0.04 2.39 2.28 2jw5A5 GLN 120 HE21 -0.13 0.11 -0.31 -0.04 6.97 6.60 2jw5A5 GLN 120 HE22 -0.09 -0.06 -0.11 -0.04 7.69 7.39 2jw5A5 GLU 121 H -0.18 0.61 0.03 -0.55 8.60 8.52 2jw5A5 GLU 121 HA -0.14 -0.04 0.34 -0.75 4.29 3.70 2jw5A5 GLU 121 HB2 -0.18 0.02 0.06 -0.04 2.09 1.96 2jw5A5 GLU 121 HB3 -0.12 -0.07 -0.13 -0.04 1.99 1.63 2jw5A5 GLU 121 HG2 -0.13 0.03 0.10 -0.04 2.34 2.30 2jw5A5 GLU 121 HG3 -0.12 -0.14 -0.10 -0.04 2.34 1.93 2jw5A5 ARG 122 H -0.18 0.71 -0.11 -0.55 8.46 8.33 2jw5A5 ARG 122 HA -0.20 0.00 0.26 -0.75 4.34 3.65 2jw5A5 ARG 122 HB2 -0.41 0.17 -0.45 -0.04 1.90 1.17 2jw5A5 ARG 122 HB3 -0.23 -0.01 0.38 -0.04 1.80 1.90 2jw5A5 ARG 122 HG2 -0.58 -0.05 0.06 -0.04 1.67 1.05 2jw5A5 ARG 122 HG3 -0.57 -0.14 0.08 -0.04 1.67 1.00 2jw5A5 ARG 122 HD2 -3.10 -0.18 0.04 -0.04 3.22 -0.06 2jw5A5 ARG 122 HD3 -1.68 0.28 0.05 -0.04 3.22 1.83 2jw5A5 ARG 123 H -0.06 0.18 0.03 -0.55 8.46 8.06 2jw5A5 ARG 123 HA 0.05 0.13 0.38 -0.75 4.34 4.14 2jw5A5 ARG 123 HB2 -0.00 -0.13 0.06 -0.04 1.90 1.80 2jw5A5 ARG 123 HB3 -0.01 0.20 -0.08 -0.04 1.80 1.88 2jw5A5 ARG 123 HG2 -0.04 0.02 -0.24 -0.04 1.67 1.36 2jw5A5 ARG 123 HG3 -0.08 0.00 -0.79 -0.04 1.67 0.76 2jw5A5 ARG 123 HD2 -0.13 -0.11 -0.49 -0.04 3.22 2.45 2jw5A5 ARG 123 HD3 -0.05 0.19 -0.71 -0.04 3.22 2.62 2jw5A5 LEU 124 H 0.02 0.17 0.07 -0.55 8.37 8.09 2jw5A5 LEU 124 HA 0.01 0.07 0.59 -0.75 4.35 4.27 2jw5A5 LEU 124 HB2 0.10 0.04 0.05 -0.04 1.64 1.78 2jw5A5 LEU 124 HB3 0.09 -0.01 0.09 -0.04 1.64 1.77 2jw5A5 LEU 124 HG 0.30 0.11 -0.17 -0.04 1.64 1.84 2jw5A5 LEU 124 HD13 0.27 0.00 -0.04 -0.04 0.93 1.12 2jw5A5 LEU 124 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 2jw5A5 VAL 125 H -0.17 0.16 0.15 -0.55 8.24 7.83 2jw5A5 VAL 125 HA 0.02 0.15 0.66 -0.75 4.13 4.20 2jw5A5 VAL 125 HB -1.03 -0.01 -0.01 -0.04 2.12 1.03 2jw5A5 VAL 125 HG13 0.13 0.02 -0.06 -0.04 0.97 1.02 2jw5A5 VAL 125 HG23 -0.41 0.04 -0.18 -0.04 0.95 0.36 2jw5A5 ASP 126 H 0.18 0.17 0.08 -0.55 8.40 8.29 2jw5A5 ASP 126 HA 0.22 0.10 0.46 -0.75 4.63 4.66 2jw5A5 ASP 126 HB2 0.10 0.12 0.10 -0.04 2.71 2.98 2jw5A5 ASP 126 HB3 0.10 -0.01 0.14 -0.04 2.70 2.90 2jw5A5 VAL 127 H 0.24 0.28 0.20 -0.55 8.24 8.41 2jw5A5 VAL 127 HA 0.22 0.05 0.31 -0.75 4.13 3.96 2jw5A5 VAL 127 HB -0.10 -0.01 -0.09 -0.04 2.12 1.89 2jw5A5 VAL 127 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 2jw5A5 VAL 127 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 2jw5A5 ALA 128 H 0.05 0.12 -0.12 -0.55 8.40 7.89 2jw5A5 ALA 128 HA -0.02 0.11 0.32 -0.75 4.34 4.00 2jw5A5 ALA 128 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2jw5A5 GLY 129 H -0.03 0.12 -0.84 -0.55 8.43 7.13 2jw5A5 GLY 129 HA2 -0.38 0.08 0.40 -0.51 4.01 3.60 2jw5A5 GLY 129 HA3 -0.73 0.03 0.23 -0.51 4.01 3.03 2jw5A5 PHE 130 H 0.07 0.34 -0.19 -0.55 8.34 8.01 2jw5A5 PHE 130 HA 0.10 0.23 0.71 -0.75 4.62 4.90 2jw5A5 PHE 130 HB2 0.25 -0.19 0.19 -0.04 3.15 3.36 2jw5A5 PHE 130 HB3 0.15 -0.07 0.16 -0.04 3.06 3.26 2jw5A5 PHE 130 HD2 0.22 0.05 -0.06 -0.04 7.28 7.44 2jw5A5 PHE 130 HE2 0.08 0.03 -0.08 -0.04 7.38 7.36 2jw5A5 PHE 130 HZ 0.04 0.03 -0.08 -0.04 7.32 7.27 2jw5A5 SER 131 H 0.06 0.29 -0.10 -0.55 8.46 8.16 2jw5A5 SER 131 HA 0.09 0.08 1.07 -0.75 4.49 4.97 2jw5A5 SER 131 HB2 0.01 -0.14 -0.18 -0.04 3.95 3.60 2jw5A5 SER 131 HB3 0.02 -0.03 -0.17 -0.04 3.93 3.72 2jw5A5 ILE 132 H 0.09 0.35 0.19 -0.55 8.25 8.34 2jw5A5 ILE 132 HA 0.09 0.16 0.51 -0.75 4.18 4.19 2jw5A5 ILE 132 HB 0.14 -0.10 0.20 -0.04 1.89 2.08 2jw5A5 ILE 132 HG12 0.09 0.07 -0.03 -0.04 1.49 1.58 2jw5A5 ILE 132 HG13 0.10 0.04 -0.05 -0.04 1.21 1.26 2jw5A5 ILE 132 HG23 0.09 -0.05 -0.06 -0.04 0.93 0.87 2jw5A5 ILE 132 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.85 2jw5A5 PHE 133 H 0.11 0.12 0.13 -0.55 8.34 8.14 2jw5A5 PHE 133 HA -0.35 0.03 0.42 -0.75 4.62 3.97 2jw5A5 PHE 133 HB2 -0.13 -0.02 -0.07 -0.04 3.15 2.89 2jw5A5 PHE 133 HB3 -0.09 0.26 -0.14 -0.04 3.06 3.05 2jw5A5 PHE 133 HD2 -0.20 0.00 0.05 -0.04 7.28 7.09 2jw5A5 PHE 133 HE2 -0.12 0.01 0.01 -0.04 7.38 7.24 2jw5A5 PHE 133 HZ -0.08 0.00 -0.00 -0.04 7.32 7.20 2jw5A5 ILE 134 H -0.05 0.71 -1.00 -0.55 8.25 7.35 2jw5A5 ILE 134 HA -0.07 -0.14 0.30 -0.75 4.18 3.51 2jw5A5 ILE 134 HB -1.12 0.05 -0.24 -0.04 1.89 0.54 2jw5A5 ILE 134 HG12 -0.28 -0.07 0.23 -0.04 1.49 1.32 2jw5A5 ILE 134 HG13 -0.53 0.02 0.16 -0.04 1.21 0.82 2jw5A5 ILE 134 HG23 -0.20 -0.01 -0.14 -0.04 0.93 0.53 2jw5A5 ILE 134 HD13 -0.02 -0.03 0.06 -0.04 0.88 0.84 2jw5A5 PRO 135 HA -0.02 0.07 0.23 -0.51 4.44 4.22 2jw5A5 PRO 135 HB2 0.05 0.04 0.11 -0.04 2.28 2.44 2jw5A5 PRO 135 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 2jw5A5 PRO 135 HG2 0.14 0.18 0.14 -0.04 2.03 2.44 2jw5A5 PRO 135 HG3 0.24 0.01 0.07 -0.04 2.03 2.31 2jw5A5 PRO 135 HD2 -0.02 0.11 0.19 -0.04 3.68 3.91 2jw5A5 PRO 135 HD3 -0.20 0.09 0.04 -0.04 3.65 3.55