============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 2 0.840 85.515 -19.452 107.338 -99.200 -91.000 PHE 18 1.000 67.344 -14.005 74.847 -99.200 -91.000 TYR 34 0.840 75.225 -10.257 94.522 -99.200 -91.000 PHE 61 1.000 56.054 -2.004 79.153 -99.200 -91.000 TYR 67 0.840 65.847 -7.603 83.733 -99.200 -91.000 HIS 68 0.900 64.932 -16.545 82.899 -99.200 -91.000 PHE 72 1.000 73.482 -18.039 92.456 -99.200 -91.000 TYR 77 0.840 85.704 -14.158 108.650 -99.200 -91.000 TYR 95 0.840 101.619 0.593 113.735 -99.200 -91.000 PHE 98 1.000 99.513 -5.453 111.624 -99.200 -91.000 HIS 109 0.900 98.426 -0.976 120.464 -99.200 -91.000 TYR 120 0.840 105.095 -6.235 127.829 -99.200 -91.000 PHE 128 1.000 112.902 -11.987 113.414 -99.200 -91.000 TYR 165 0.840 90.464 -18.731 131.099 -99.200 -91.000 TRP 171 1.040 101.361 -16.194 127.465 -99.200 -91.000 TRP6 171 1.020 99.750 -16.094 129.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2waqE1 MET 1 HA -0.33 0.03 0.28 -0.75 4.52 3.74 2waqE1 MET 1 HB2 -0.05 -0.05 0.11 -0.04 2.15 2.12 2waqE1 MET 1 HB3 -0.41 -0.02 -0.02 -0.04 2.03 1.53 2waqE1 MET 1 HG2 -0.24 0.05 0.07 -0.04 2.63 2.47 2waqE1 MET 1 HG3 -0.08 -0.01 0.09 -0.04 2.56 2.52 2waqE1 MET 1 HE3 0.01 0.01 -0.16 -0.04 2.10 1.93 2waqE1 TYR 2 H 0.13 0.17 0.15 -0.55 8.29 8.18 2waqE1 TYR 2 HA 0.05 0.22 0.99 -0.75 4.56 5.06 2waqE1 TYR 2 HB2 0.04 -0.03 0.18 -0.04 3.06 3.21 2waqE1 TYR 2 HB3 0.05 -0.02 0.01 -0.04 2.98 2.98 2waqE1 TYR 2 HD2 0.10 0.00 -0.01 -0.04 7.15 7.20 2waqE1 TYR 2 HE2 0.08 -0.00 -0.00 -0.04 6.85 6.89 2waqE1 LYS 3 H 0.08 1.10 0.47 -0.55 8.42 9.51 2waqE1 LYS 3 HA 0.03 0.14 0.80 -0.75 4.32 4.54 2waqE1 LYS 3 HB2 0.01 0.03 0.01 -0.04 1.87 1.87 2waqE1 LYS 3 HB3 0.01 -0.03 -0.16 -0.04 1.79 1.56 2waqE1 LYS 3 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 2waqE1 LYS 3 HG3 -0.05 0.03 -0.22 -0.04 1.46 1.18 2waqE1 LYS 3 HD2 -0.04 0.09 -0.11 -0.04 1.69 1.59 2waqE1 LYS 3 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.51 2waqE1 LYS 3 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.85 2waqE1 LYS 3 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.82 2waqE1 LEU 4 H 0.03 0.20 0.17 -0.55 8.37 8.23 2waqE1 LEU 4 HA 0.04 0.42 1.02 -0.75 4.35 5.07 2waqE1 LEU 4 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 2waqE1 LEU 4 HB3 0.02 -0.03 0.22 -0.04 1.64 1.82 2waqE1 LEU 4 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 2waqE1 LEU 4 HD13 0.03 0.03 -0.02 -0.04 0.93 0.92 2waqE1 LEU 4 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2waqE1 ILE 5 H 0.03 0.42 0.15 -0.55 8.25 8.30 2waqE1 ILE 5 HA 0.02 0.19 0.93 -0.75 4.18 4.57 2waqE1 ILE 5 HB 0.01 -0.06 -0.00 -0.04 1.89 1.79 2waqE1 ILE 5 HG12 0.01 0.07 -0.15 -0.04 1.49 1.38 2waqE1 ILE 5 HG13 0.02 -0.10 -0.47 -0.04 1.21 0.62 2waqE1 ILE 5 HG23 0.01 0.00 -0.25 -0.04 0.93 0.65 2waqE1 ILE 5 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 2waqE1 LYS 6 H 0.02 0.23 0.16 -0.55 8.42 8.27 2waqE1 LYS 6 HA 0.04 0.49 1.10 -0.75 4.32 5.20 2waqE1 LYS 6 HB2 0.02 -0.04 0.21 -0.04 1.87 2.01 2waqE1 LYS 6 HB3 0.02 0.01 0.09 -0.04 1.79 1.86 2waqE1 LYS 6 HG2 0.02 0.08 0.04 -0.04 1.46 1.57 2waqE1 LYS 6 HG3 0.02 -0.08 -0.16 -0.04 1.46 1.20 2waqE1 LYS 6 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2waqE1 LYS 6 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 2waqE1 LYS 6 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2waqE1 LYS 6 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 2waqE1 ALA 7 H 0.06 0.31 0.20 -0.55 8.40 8.42 2waqE1 ALA 7 HA 0.02 0.17 0.93 -0.75 4.34 4.71 2waqE1 ALA 7 HB3 0.01 0.02 -0.11 -0.04 1.41 1.28 2waqE1 ARG 8 H 0.03 0.17 0.19 -0.55 8.46 8.30 2waqE1 ARG 8 HA 0.04 0.35 1.15 -0.75 4.34 5.12 2waqE1 ARG 8 HB2 0.02 -0.04 0.14 -0.04 1.90 1.98 2waqE1 ARG 8 HB3 0.03 0.00 -0.02 -0.04 1.80 1.77 2waqE1 ARG 8 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 2waqE1 ARG 8 HG3 0.01 0.02 -0.07 -0.04 1.67 1.59 2waqE1 ARG 8 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2waqE1 ARG 8 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.15 2waqE1 SER 9 H 0.07 0.60 0.37 -0.55 8.46 8.95 2waqE1 SER 9 HA 0.08 0.13 0.60 -0.75 4.49 4.54 2waqE1 SER 9 HB2 0.12 -0.01 0.04 -0.04 3.95 4.07 2waqE1 SER 9 HB3 0.05 0.05 -0.11 -0.04 3.93 3.89 2waqE1 ILE 10 H 0.11 0.21 0.09 -0.55 8.25 8.12 2waqE1 ILE 10 HA 0.11 0.24 1.02 -0.75 4.18 4.80 2waqE1 ILE 10 HB 0.12 -0.04 0.08 -0.04 1.89 2.01 2waqE1 ILE 10 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 2waqE1 ILE 10 HG13 0.07 0.02 -0.18 -0.04 1.21 1.09 2waqE1 ILE 10 HG23 0.19 0.01 -0.41 -0.04 0.93 0.67 2waqE1 ILE 10 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.71 2waqE1 VAL 11 H 0.13 0.55 0.15 -0.55 8.24 8.52 2waqE1 VAL 11 HA 0.12 0.12 0.72 -0.75 4.13 4.33 2waqE1 VAL 11 HB 0.15 -0.02 -0.10 -0.04 2.12 2.10 2waqE1 VAL 11 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 2waqE1 VAL 11 HG23 0.08 0.05 -0.11 -0.04 0.95 0.92 2waqE1 ARG 12 H 0.01 0.14 0.15 -0.55 8.46 8.21 2waqE1 ARG 12 HA -0.43 0.30 0.77 -0.75 4.34 4.23 2waqE1 ARG 12 HB2 -0.23 0.01 -0.00 -0.04 1.90 1.63 2waqE1 ARG 12 HB3 -0.11 -0.02 0.08 -0.04 1.80 1.72 2waqE1 ARG 12 HG2 -0.29 -0.04 -0.36 -0.04 1.67 0.93 2waqE1 ARG 12 HG3 -0.97 0.05 -0.20 -0.04 1.67 0.50 2waqE1 ARG 12 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 2waqE1 ARG 12 HD3 -0.06 0.01 -0.08 -0.04 3.22 3.05 2waqE1 ILE 13 H -0.20 0.73 0.22 -0.55 8.25 8.45 2waqE1 ILE 13 HA -0.11 0.20 0.87 -0.75 4.18 4.39 2waqE1 ILE 13 HB 0.05 -0.07 0.15 -0.04 1.89 1.98 2waqE1 ILE 13 HG12 -0.04 0.01 -0.14 -0.04 1.49 1.28 2waqE1 ILE 13 HG13 0.01 -0.00 -0.57 -0.04 1.21 0.61 2waqE1 ILE 13 HG23 -0.14 -0.00 -0.10 -0.04 0.93 0.65 2waqE1 ILE 13 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 2waqE1 PRO 14 HA -0.19 0.08 0.41 -0.51 4.44 4.23 2waqE1 PRO 14 HB2 -0.13 -0.12 0.03 -0.04 2.28 2.02 2waqE1 PRO 14 HB3 -0.10 0.07 0.07 -0.04 2.02 2.02 2waqE1 PRO 14 HG2 -0.14 -0.04 0.03 -0.04 2.03 1.84 2waqE1 PRO 14 HG3 -0.09 0.10 0.03 -0.04 2.03 2.03 2waqE1 PRO 14 HD2 -0.13 0.14 0.18 -0.04 3.68 3.82 2waqE1 PRO 14 HD3 -0.12 0.23 -0.03 -0.04 3.65 3.69 2waqE1 PRO 15 HA -0.77 0.11 0.41 -0.51 4.44 3.68 2waqE1 PRO 15 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 2waqE1 PRO 15 HB3 0.09 0.07 0.07 -0.04 2.02 2.21 2waqE1 PRO 15 HG2 0.02 0.03 0.05 -0.04 2.03 2.08 2waqE1 PRO 15 HG3 0.08 0.11 -0.04 -0.04 2.03 2.14 2waqE1 PRO 15 HD2 -0.09 0.10 0.19 -0.04 3.68 3.84 2waqE1 PRO 15 HD3 -0.11 0.09 0.18 -0.04 3.65 3.77 2waqE1 ASN 16 H -0.16 0.04 -0.44 -0.55 8.53 7.42 2waqE1 ASN 16 HA -0.06 0.09 0.49 -0.75 4.76 4.53 2waqE1 ASN 16 HB2 -0.10 -0.03 -0.01 -0.04 2.88 2.70 2waqE1 ASN 16 HB3 -0.06 0.04 -0.04 -0.04 2.79 2.69 2waqE1 ASN 16 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.96 2waqE1 ASN 16 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 2waqE1 GLU 17 H -0.32 0.62 -0.37 -0.55 8.60 7.98 2waqE1 GLU 17 HA -0.07 0.22 0.79 -0.75 4.29 4.47 2waqE1 GLU 17 HB2 -0.16 0.05 0.05 -0.04 2.09 1.98 2waqE1 GLU 17 HB3 -0.08 -0.05 0.11 -0.04 1.99 1.93 2waqE1 GLU 17 HG2 -0.05 0.03 -0.11 -0.04 2.34 2.17 2waqE1 GLU 17 HG3 -0.08 -0.09 -0.40 -0.04 2.34 1.73 2waqE1 PHE 18 H -0.04 0.30 -0.23 -0.55 8.34 7.82 2waqE1 PHE 18 HA -0.00 0.12 0.88 -0.75 4.62 4.86 2waqE1 PHE 18 HB2 -0.00 0.09 0.09 -0.04 3.15 3.29 2waqE1 PHE 18 HB3 0.00 -0.02 0.00 -0.04 3.06 3.00 2waqE1 PHE 18 HD2 0.01 0.03 0.05 -0.04 7.28 7.32 2waqE1 PHE 18 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.33 2waqE1 PHE 18 HZ 0.01 0.05 0.00 -0.04 7.32 7.35 2waqE1 GLY 19 H 0.17 0.16 0.12 -0.55 8.43 8.33 2waqE1 GLY 19 HA2 0.05 -0.02 0.30 -0.51 4.01 3.83 2waqE1 GLY 19 HA3 0.06 0.15 0.64 -0.51 4.01 4.35 2waqE1 LYS 20 H 0.06 0.17 -0.40 -0.55 8.42 7.70 2waqE1 LYS 20 HA 0.01 0.20 0.79 -0.75 4.32 4.56 2waqE1 LYS 20 HB2 -0.00 0.09 -0.10 -0.04 1.87 1.82 2waqE1 LYS 20 HB3 -0.00 -0.00 -0.05 -0.04 1.79 1.70 2waqE1 LYS 20 HG2 0.01 0.02 -0.12 -0.04 1.46 1.32 2waqE1 LYS 20 HG3 0.01 0.04 -0.38 -0.04 1.46 1.10 2waqE1 LYS 20 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.53 2waqE1 LYS 20 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 2waqE1 LYS 20 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2waqE1 LYS 20 HE3 -0.01 0.12 0.00 -0.04 2.99 3.06 2waqE1 PRO 21 HA -0.01 0.03 0.43 -0.51 4.44 4.37 2waqE1 PRO 21 HB2 -0.01 -0.15 0.04 -0.04 2.28 2.12 2waqE1 PRO 21 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2waqE1 PRO 21 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.08 2waqE1 PRO 21 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 2waqE1 PRO 21 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 2waqE1 PRO 21 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 2waqE1 LEU 22 H -0.04 0.16 0.21 -0.55 8.37 8.16 2waqE1 LEU 22 HA -0.05 0.17 0.34 -0.75 4.35 4.06 2waqE1 LEU 22 HB2 -0.10 -0.04 0.10 -0.04 1.64 1.56 2waqE1 LEU 22 HB3 -0.16 0.01 -0.06 -0.04 1.64 1.40 2waqE1 LEU 22 HG -0.13 0.05 0.05 -0.04 1.64 1.57 2waqE1 LEU 22 HD13 -0.04 0.01 0.07 -0.04 0.93 0.92 2waqE1 LEU 22 HD23 -0.52 0.01 -0.06 -0.04 0.89 0.28 2waqE1 ASN 23 H -0.03 0.10 -0.14 -0.55 8.53 7.92 2waqE1 ASN 23 HA -0.03 0.07 0.34 -0.75 4.76 4.39 2waqE1 ASN 23 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.85 2waqE1 ASN 23 HB3 -0.01 0.06 -0.06 -0.04 2.79 2.74 2waqE1 ASN 23 HD21 -0.04 0.05 0.05 -0.04 7.03 7.04 2waqE1 ASN 23 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.70 2waqE1 GLU 24 H -0.00 0.19 -0.28 -0.55 8.60 7.96 2waqE1 GLU 24 HA 0.02 0.07 0.52 -0.75 4.29 4.15 2waqE1 GLU 24 HB2 -0.00 0.13 0.08 -0.04 2.09 2.26 2waqE1 GLU 24 HB3 0.00 0.04 -0.05 -0.04 1.99 1.94 2waqE1 GLU 24 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2waqE1 GLU 24 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2waqE1 ILE 25 H -0.01 0.28 -0.26 -0.55 8.25 7.72 2waqE1 ILE 25 HA -0.00 0.05 0.45 -0.75 4.18 3.92 2waqE1 ILE 25 HB -0.03 0.10 0.08 -0.04 1.89 2.00 2waqE1 ILE 25 HG12 -0.02 0.20 0.00 -0.04 1.49 1.62 2waqE1 ILE 25 HG13 -0.04 0.10 -0.05 -0.04 1.21 1.19 2waqE1 ILE 25 HG23 -0.04 0.00 0.00 -0.04 0.93 0.85 2waqE1 ILE 25 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.67 2waqE1 ALA 26 H 0.02 0.54 -0.10 -0.55 8.40 8.31 2waqE1 ALA 26 HA 0.08 0.08 0.30 -0.75 4.34 4.05 2waqE1 ALA 26 HB3 0.05 0.00 -0.04 -0.04 1.41 1.39 2waqE1 LEU 27 H 0.09 0.28 -0.45 -0.55 8.37 7.74 2waqE1 LEU 27 HA 0.18 0.10 0.50 -0.75 4.35 4.38 2waqE1 LEU 27 HB2 0.10 0.24 0.17 -0.04 1.64 2.10 2waqE1 LEU 27 HB3 0.06 0.01 0.08 -0.04 1.64 1.74 2waqE1 LEU 27 HG 0.22 -0.04 -0.03 -0.04 1.64 1.75 2waqE1 LEU 27 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 2waqE1 LEU 27 HD23 0.02 0.03 -0.00 -0.04 0.89 0.90 2waqE1 ASN 28 H 0.04 0.52 0.03 -0.55 8.53 8.58 2waqE1 ASN 28 HA 0.01 0.02 0.43 -0.75 4.76 4.47 2waqE1 ASN 28 HB2 0.01 0.09 0.14 -0.04 2.88 3.08 2waqE1 ASN 28 HB3 0.01 -0.02 0.06 -0.04 2.79 2.79 2waqE1 ASN 28 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 2waqE1 ASN 28 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2waqE1 GLU 29 H 0.04 0.45 -0.32 -0.55 8.60 8.22 2waqE1 GLU 29 HA 0.02 0.08 0.58 -0.75 4.29 4.22 2waqE1 GLU 29 HB2 0.04 0.15 0.05 -0.04 2.09 2.29 2waqE1 GLU 29 HB3 0.03 -0.04 0.14 -0.04 1.99 2.08 2waqE1 GLU 29 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.23 2waqE1 GLU 29 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 2waqE1 LEU 30 H 0.04 0.32 -0.54 -0.55 8.37 7.64 2waqE1 LEU 30 HA 0.18 0.17 0.74 -0.75 4.35 4.69 2waqE1 LEU 30 HB2 -0.06 0.29 0.13 -0.04 1.64 1.95 2waqE1 LEU 30 HB3 -0.32 -0.07 -0.03 -0.04 1.64 1.17 2waqE1 LEU 30 HG 0.17 0.01 0.03 -0.04 1.64 1.81 2waqE1 LEU 30 HD13 0.22 -0.01 -0.16 -0.04 0.93 0.95 2waqE1 LEU 30 HD23 -0.60 -0.02 -0.12 -0.04 0.89 0.11 2waqE1 ARG 31 H 0.01 0.41 0.04 -0.55 8.46 8.36 2waqE1 ARG 31 HA -0.00 0.00 0.76 -0.75 4.34 4.35 2waqE1 ARG 31 HB2 0.00 0.05 0.20 -0.04 1.90 2.12 2waqE1 ARG 31 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 2waqE1 ARG 31 HG2 -0.02 -0.04 0.11 -0.04 1.67 1.69 2waqE1 ARG 31 HG3 -0.03 0.04 0.03 -0.04 1.67 1.67 2waqE1 ARG 31 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.08 2waqE1 ARG 31 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2waqE1 GLN 32 H 0.02 0.33 -0.07 -0.55 8.47 8.20 2waqE1 GLN 32 HA -0.00 0.15 0.58 -0.75 4.36 4.33 2waqE1 GLN 32 HB2 0.01 0.02 0.09 -0.04 2.15 2.22 2waqE1 GLN 32 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.04 2waqE1 GLN 32 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 2waqE1 GLN 32 HG3 0.00 0.06 0.07 -0.04 2.39 2.48 2waqE1 GLN 32 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2waqE1 GLN 32 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2waqE1 GLN 33 H 0.04 -0.01 -0.74 -0.55 8.47 7.21 2waqE1 GLN 33 HA -0.11 0.23 0.83 -0.75 4.36 4.56 2waqE1 GLN 33 HB2 0.03 0.09 -0.03 -0.04 2.15 2.19 2waqE1 GLN 33 HB3 -0.25 -0.03 0.07 -0.04 2.02 1.77 2waqE1 GLN 33 HG2 -0.06 0.04 -0.10 -0.04 2.40 2.24 2waqE1 GLN 33 HG3 -0.01 -0.08 -0.34 -0.04 2.39 1.91 2waqE1 GLN 33 HE21 0.02 -0.07 0.02 -0.04 6.97 6.90 2waqE1 GLN 33 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 2waqE1 TYR 34 H 0.07 -0.00 -0.18 -0.55 8.29 7.63 2waqE1 TYR 34 HA -0.03 0.15 0.77 -0.75 4.56 4.70 2waqE1 TYR 34 HB2 -0.10 0.22 0.07 -0.04 3.06 3.20 2waqE1 TYR 34 HB3 -0.07 -0.08 -0.09 -0.04 2.98 2.71 2waqE1 TYR 34 HD2 -0.05 -0.02 -0.10 -0.04 7.15 6.94 2waqE1 TYR 34 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.71 2waqE1 GLN 35 H 0.06 0.07 0.16 -0.55 8.47 8.22 2waqE1 GLN 35 HA 0.03 0.05 0.24 -0.75 4.36 3.92 2waqE1 GLN 35 HB2 0.01 0.22 0.30 -0.04 2.15 2.64 2waqE1 GLN 35 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 2waqE1 GLN 35 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.27 2waqE1 GLN 35 HG3 -0.02 -0.08 0.12 -0.04 2.39 2.37 2waqE1 GLN 35 HE21 -0.00 0.01 0.11 -0.04 6.97 7.05 2waqE1 GLN 35 HE22 -0.02 -0.32 0.17 -0.04 7.69 7.48 2waqE1 GLU 36 H 0.03 0.68 0.38 -0.55 8.60 9.13 2waqE1 GLU 36 HA 0.02 -0.02 0.33 -0.75 4.29 3.86 2waqE1 GLU 36 HB2 0.00 0.14 -0.08 -0.04 2.09 2.12 2waqE1 GLU 36 HB3 0.00 -0.05 0.18 -0.04 1.99 2.08 2waqE1 GLU 36 HG2 0.01 -0.04 0.09 -0.04 2.34 2.36 2waqE1 GLU 36 HG3 0.01 0.04 0.01 -0.04 2.34 2.37 2waqE1 LYS 37 H 0.02 0.41 -0.55 -0.55 8.42 7.75 2waqE1 LYS 37 HA -0.00 0.13 0.76 -0.75 4.32 4.45 2waqE1 LYS 37 HB2 -0.02 0.15 -0.14 -0.04 1.87 1.83 2waqE1 LYS 37 HB3 -0.03 -0.12 0.02 -0.04 1.79 1.62 2waqE1 LYS 37 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.26 2waqE1 LYS 37 HG3 -0.01 0.22 -0.26 -0.04 1.46 1.36 2waqE1 LYS 37 HD2 -0.08 -0.02 -0.42 -0.04 1.69 1.13 2waqE1 LYS 37 HD3 -0.06 -0.06 -0.11 -0.04 1.68 1.40 2waqE1 LYS 37 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.78 2waqE1 LYS 37 HE3 -0.03 0.05 -0.16 -0.04 2.99 2.81 2waqE1 ILE 38 H -0.01 0.16 0.16 -0.55 8.25 8.01 2waqE1 ILE 38 HA 0.02 0.27 0.81 -0.75 4.18 4.53 2waqE1 ILE 38 HB 0.00 0.06 0.20 -0.04 1.89 2.11 2waqE1 ILE 38 HG12 0.01 -0.02 -0.12 -0.04 1.49 1.33 2waqE1 ILE 38 HG13 0.01 -0.12 -0.05 -0.04 1.21 1.00 2waqE1 ILE 38 HG23 0.02 -0.05 -0.30 -0.04 0.93 0.56 2waqE1 ILE 38 HD13 0.00 -0.00 0.12 -0.04 0.88 0.96 2waqE1 LEU 39 H 0.03 0.55 0.24 -0.55 8.37 8.65 2waqE1 LEU 39 HA 0.01 0.09 0.67 -0.75 4.35 4.38 2waqE1 LEU 39 HB2 0.07 0.08 0.09 -0.04 1.64 1.84 2waqE1 LEU 39 HB3 0.05 -0.13 0.01 -0.04 1.64 1.54 2waqE1 LEU 39 HG 0.01 -0.01 0.15 -0.04 1.64 1.75 2waqE1 LEU 39 HD13 -0.02 0.06 -0.21 -0.04 0.93 0.72 2waqE1 LEU 39 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 2waqE1 LYS 40 H 0.01 0.19 0.05 -0.55 8.42 8.12 2waqE1 LYS 40 HA 0.01 0.10 0.14 -0.75 4.32 3.82 2waqE1 LYS 40 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 2waqE1 LYS 40 HB3 0.00 0.06 -0.06 -0.04 1.79 1.75 2waqE1 LYS 40 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 2waqE1 LYS 40 HG3 0.00 -0.03 -0.07 -0.04 1.46 1.32 2waqE1 LYS 40 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2waqE1 LYS 40 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2waqE1 LYS 40 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2waqE1 LYS 40 HE3 -0.00 0.13 0.06 -0.04 2.99 3.14 2waqE1 ASP 41 H 0.02 0.04 -0.31 -0.55 8.40 7.59 2waqE1 ASP 41 HA 0.01 0.16 0.54 -0.75 4.63 4.59 2waqE1 ASP 41 HB2 0.02 -0.01 -0.02 -0.04 2.71 2.66 2waqE1 ASP 41 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 2waqE1 LEU 42 H 0.02 0.40 -0.29 -0.55 8.37 7.96 2waqE1 LEU 42 HA 0.01 0.15 0.72 -0.75 4.35 4.47 2waqE1 LEU 42 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 2waqE1 LEU 42 HB3 0.03 -0.04 -0.14 -0.04 1.64 1.45 2waqE1 LEU 42 HG 0.02 0.10 -0.14 -0.04 1.64 1.58 2waqE1 LEU 42 HD13 0.06 -0.05 -0.25 -0.04 0.93 0.65 2waqE1 LEU 42 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 2waqE1 GLY 43 H 0.03 0.64 0.27 -0.55 8.43 8.82 2waqE1 GLY 43 HA2 0.02 -0.01 0.20 -0.51 4.01 3.71 2waqE1 GLY 43 HA3 0.01 0.27 0.76 -0.51 4.01 4.54 2waqE1 LEU 44 H 0.08 0.48 0.17 -0.55 8.37 8.55 2waqE1 LEU 44 HA 0.05 0.32 0.81 -0.75 4.35 4.77 2waqE1 LEU 44 HB2 0.11 0.02 0.17 -0.04 1.64 1.90 2waqE1 LEU 44 HB3 0.06 -0.05 0.04 -0.04 1.64 1.66 2waqE1 LEU 44 HG 0.03 0.16 -0.15 -0.04 1.64 1.63 2waqE1 LEU 44 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 2waqE1 LEU 44 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 2waqE1 VAL 45 H 0.05 0.45 0.07 -0.55 8.24 8.26 2waqE1 VAL 45 HA 0.06 0.09 0.72 -0.75 4.13 4.25 2waqE1 VAL 45 HB 0.04 -0.04 -0.11 -0.04 2.12 1.97 2waqE1 VAL 45 HG13 0.09 0.03 -0.02 -0.04 0.97 1.02 2waqE1 VAL 45 HG23 -0.00 -0.03 -0.28 -0.04 0.95 0.60 2waqE1 LEU 46 H 0.07 0.55 0.42 -0.55 8.37 8.87 2waqE1 LEU 46 HA 0.03 0.07 0.56 -0.75 4.35 4.26 2waqE1 LEU 46 HB2 0.08 0.07 0.20 -0.04 1.64 1.94 2waqE1 LEU 46 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 2waqE1 LEU 46 HG 0.04 0.01 0.02 -0.04 1.64 1.68 2waqE1 LEU 46 HD13 0.10 0.01 -0.03 -0.04 0.93 0.98 2waqE1 LEU 46 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.88 2waqE1 ALA 47 H 0.03 0.27 0.22 -0.55 8.40 8.37 2waqE1 ALA 47 HA -0.01 0.16 0.74 -0.75 4.34 4.48 2waqE1 ALA 47 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 2waqE1 ILE 48 H -0.04 0.21 0.12 -0.55 8.25 7.99 2waqE1 ILE 48 HA -0.09 0.20 0.99 -0.75 4.18 4.52 2waqE1 ILE 48 HB -0.30 -0.02 0.01 -0.04 1.89 1.53 2waqE1 ILE 48 HG12 -0.10 -0.09 0.02 -0.04 1.49 1.28 2waqE1 ILE 48 HG13 -0.22 0.04 -0.18 -0.04 1.21 0.81 2waqE1 ILE 48 HG23 -0.74 0.02 -0.10 -0.04 0.93 0.07 2waqE1 ILE 48 HD13 -0.13 0.00 -0.28 -0.04 0.88 0.43 2waqE1 LEU 49 H 0.06 0.80 0.32 -0.55 8.37 9.00 2waqE1 LEU 49 HA 0.09 0.15 0.91 -0.75 4.35 4.74 2waqE1 LEU 49 HB2 0.05 0.09 -0.01 -0.04 1.64 1.72 2waqE1 LEU 49 HB3 0.05 -0.07 0.08 -0.04 1.64 1.66 2waqE1 LEU 49 HG 0.03 0.03 0.00 -0.04 1.64 1.67 2waqE1 LEU 49 HD13 0.02 -0.02 -0.32 -0.04 0.93 0.57 2waqE1 LEU 49 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2waqE1 ASN 50 H 0.07 0.11 0.13 -0.55 8.53 8.29 2waqE1 ASN 50 HA 0.02 0.02 0.34 -0.75 4.76 4.39 2waqE1 ASN 50 HB2 0.05 0.05 -0.03 -0.04 2.88 2.91 2waqE1 ASN 50 HB3 0.00 0.04 0.09 -0.04 2.79 2.87 2waqE1 ASN 50 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 2waqE1 ASN 50 HD22 0.03 0.02 -0.08 -0.04 7.74 7.66 2waqE1 VAL 51 H 0.05 0.02 -0.02 -0.55 8.24 7.75 2waqE1 VAL 51 HA -0.52 0.22 0.56 -0.75 4.13 3.64 2waqE1 VAL 51 HB 0.27 0.05 -0.05 -0.04 2.12 2.35 2waqE1 VAL 51 HG13 0.03 -0.02 0.05 -0.04 0.97 0.99 2waqE1 VAL 51 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.73 2waqE1 LYS 52 H -0.46 0.42 0.18 -0.55 8.42 8.01 2waqE1 LYS 52 HA -0.11 0.07 0.77 -0.75 4.32 4.30 2waqE1 LYS 52 HB2 -0.15 0.05 0.16 -0.04 1.87 1.89 2waqE1 LYS 52 HB3 -0.09 -0.03 0.02 -0.04 1.79 1.65 2waqE1 LYS 52 HG2 -0.06 -0.03 -0.06 -0.04 1.46 1.26 2waqE1 LYS 52 HG3 -0.09 0.03 -0.73 -0.04 1.46 0.63 2waqE1 LYS 52 HD2 -0.08 0.06 -0.10 -0.04 1.69 1.53 2waqE1 LYS 52 HD3 -0.05 -0.04 -0.07 -0.04 1.68 1.48 2waqE1 LYS 52 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 2waqE1 LYS 52 HE3 -0.04 -0.02 -0.19 -0.04 2.99 2.69 2waqE1 THR 53 H -0.10 0.11 0.04 -0.55 8.28 7.78 2waqE1 THR 53 HA -0.09 0.22 0.81 -0.75 4.39 4.57 2waqE1 THR 53 HB -0.10 -0.06 -0.14 -0.04 4.32 3.97 2waqE1 THR 53 HG23 -0.07 0.05 -0.08 -0.04 1.22 1.08 2waqE1 SER 54 H 0.02 0.51 0.26 -0.55 8.46 8.70 2waqE1 SER 54 HA 0.02 0.03 0.63 -0.75 4.49 4.41 2waqE1 SER 54 HB2 0.08 -0.06 0.12 -0.04 3.95 4.05 2waqE1 SER 54 HB3 0.04 0.01 0.12 -0.04 3.93 4.06 2waqE1 GLU 55 H 0.04 0.11 0.19 -0.55 8.60 8.39 2waqE1 GLU 55 HA 0.00 0.09 0.39 -0.75 4.29 4.01 2waqE1 GLU 55 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 2waqE1 GLU 55 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 2waqE1 GLU 55 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 2waqE1 GLU 55 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 2waqE1 GLU 56 H 0.10 0.02 -0.06 -0.55 8.60 8.11 2waqE1 GLU 56 HA 0.09 0.16 0.83 -0.75 4.29 4.61 2waqE1 GLU 56 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 2waqE1 GLU 56 HB3 0.01 0.05 -0.06 -0.04 1.99 1.96 2waqE1 GLU 56 HG2 0.03 0.06 -0.01 -0.04 2.34 2.38 2waqE1 GLU 56 HG3 0.03 -0.05 -0.04 -0.04 2.34 2.23 2waqE1 GLY 57 H -0.09 0.20 0.12 -0.55 8.43 8.12 2waqE1 GLY 57 HA2 -0.45 0.14 0.75 -0.51 4.01 3.94 2waqE1 GLY 57 HA3 -0.98 0.02 0.07 -0.51 4.01 2.61 2waqE1 ILE 58 H -0.09 0.43 0.09 -0.55 8.25 8.12 2waqE1 ILE 58 HA -0.01 0.05 0.56 -0.75 4.18 4.03 2waqE1 ILE 58 HB 0.05 0.17 0.19 -0.04 1.89 2.25 2waqE1 ILE 58 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 2waqE1 ILE 58 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.12 2waqE1 ILE 58 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 2waqE1 ILE 58 HD13 0.00 -0.01 0.09 -0.04 0.88 0.92 2waqE1 LEU 59 H 0.01 0.16 0.19 -0.55 8.37 8.19 2waqE1 LEU 59 HA 0.13 0.21 0.89 -0.75 4.35 4.82 2waqE1 LEU 59 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 2waqE1 LEU 59 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.63 2waqE1 LEU 59 HG 0.06 0.08 -0.06 -0.04 1.64 1.68 2waqE1 LEU 59 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.84 2waqE1 LEU 59 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.86 2waqE1 VAL 60 H 0.12 0.28 0.13 -0.55 8.24 8.22 2waqE1 VAL 60 HA 0.09 0.13 0.77 -0.75 4.13 4.37 2waqE1 VAL 60 HB -0.19 0.04 -0.00 -0.04 2.12 1.92 2waqE1 VAL 60 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.85 2waqE1 VAL 60 HG23 0.01 -0.08 0.09 -0.04 0.95 0.93 2waqE1 PHE 61 H 0.31 0.06 0.12 -0.55 8.34 8.28 2waqE1 PHE 61 HA 0.02 0.18 0.46 -0.75 4.62 4.53 2waqE1 PHE 61 HB2 -0.01 -0.06 0.19 -0.04 3.15 3.23 2waqE1 PHE 61 HB3 0.00 0.04 0.01 -0.04 3.06 3.07 2waqE1 PHE 61 HD2 -0.00 -0.03 -0.00 -0.04 7.28 7.20 2waqE1 PHE 61 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 2waqE1 PHE 61 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 2waqE1 GLY 62 H 0.16 0.05 0.07 -0.55 8.43 8.16 2waqE1 GLY 62 HA2 0.10 0.06 0.23 -0.51 4.01 3.88 2waqE1 GLY 62 HA3 0.08 0.00 0.29 -0.51 4.01 3.88 2waqE1 ASP 63 H 0.11 0.12 -0.57 -0.55 8.40 7.51 2waqE1 ASP 63 HA 0.08 0.12 0.90 -0.75 4.63 4.97 2waqE1 ASP 63 HB2 0.12 0.01 -0.17 -0.04 2.71 2.63 2waqE1 ASP 63 HB3 0.23 0.02 -0.01 -0.04 2.70 2.90 2waqE1 GLY 64 H 0.07 0.11 0.13 -0.55 8.43 8.19 2waqE1 GLY 64 HA2 0.07 0.18 0.40 -0.51 4.01 4.15 2waqE1 GLY 64 HA3 0.08 -0.02 0.32 -0.51 4.01 3.87 2waqE1 ALA 65 H 0.07 -0.08 -0.30 -0.55 8.40 7.55 2waqE1 ALA 65 HA 0.04 0.08 0.45 -0.75 4.34 4.15 2waqE1 ALA 65 HB3 -0.13 -0.02 -0.17 -0.04 1.41 1.05 2waqE1 THR 66 H 0.07 0.38 0.24 -0.55 8.28 8.42 2waqE1 THR 66 HA 0.10 0.20 0.51 -0.75 4.39 4.44 2waqE1 THR 66 HB -0.04 -0.07 -0.06 -0.04 4.32 4.11 2waqE1 THR 66 HG23 0.29 0.01 -0.00 -0.04 1.22 1.48 2waqE1 TYR 67 H 0.11 0.60 0.14 -0.55 8.29 8.59 2waqE1 TYR 67 HA 0.07 0.31 0.89 -0.75 4.56 5.08 2waqE1 TYR 67 HB2 -0.00 0.08 0.14 -0.04 3.06 3.23 2waqE1 TYR 67 HB3 0.03 -0.04 -0.05 -0.04 2.98 2.87 2waqE1 TYR 67 HD2 0.04 0.11 -0.13 -0.04 7.15 7.12 2waqE1 TYR 67 HE2 0.04 0.03 -0.10 -0.04 6.85 6.77 2waqE1 HIS 68 H 0.22 0.41 0.07 -0.55 8.41 8.57 2waqE1 HIS 68 HA 0.06 0.00 0.68 -0.75 4.63 4.62 2waqE1 HIS 68 HB2 0.03 -0.02 0.04 -0.04 3.26 3.27 2waqE1 HIS 68 HB3 0.02 0.08 0.09 -0.04 3.20 3.35 2waqE1 HIS 68 HD2 0.03 0.06 -0.18 -0.04 6.97 6.84 2waqE1 HIS 68 HE1 0.03 0.22 -0.31 -0.04 7.75 7.65 2waqE1 GLU 69 H 0.09 0.11 0.28 -0.55 8.60 8.53 2waqE1 GLU 69 HA 0.08 0.20 0.85 -0.75 4.29 4.66 2waqE1 GLU 69 HB2 0.04 -0.07 0.16 -0.04 2.09 2.18 2waqE1 GLU 69 HB3 0.03 0.04 0.09 -0.04 1.99 2.10 2waqE1 GLU 69 HG2 0.05 0.04 0.03 -0.04 2.34 2.41 2waqE1 GLU 69 HG3 0.04 -0.02 0.11 -0.04 2.34 2.44 2waqE1 VAL 70 H 0.04 0.65 0.43 -0.55 8.24 8.81 2waqE1 VAL 70 HA -0.09 0.15 0.82 -0.75 4.13 4.26 2waqE1 VAL 70 HB 0.00 0.00 -0.27 -0.04 2.12 1.82 2waqE1 VAL 70 HG13 0.17 0.02 -0.18 -0.04 0.97 0.94 2waqE1 VAL 70 HG23 -0.40 0.02 -0.18 -0.04 0.95 0.34 2waqE1 GLU 71 H -0.23 0.44 0.30 -0.55 8.60 8.56 2waqE1 GLU 71 HA -0.05 0.30 1.10 -0.75 4.29 4.89 2waqE1 GLU 71 HB2 -0.11 -0.00 0.15 -0.04 2.09 2.09 2waqE1 GLU 71 HB3 -0.06 0.04 0.03 -0.04 1.99 1.96 2waqE1 GLU 71 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.29 2waqE1 GLU 71 HG3 -0.04 -0.09 -0.19 -0.04 2.34 1.98 2waqE1 PHE 72 H 0.06 0.36 0.33 -0.55 8.34 8.54 2waqE1 PHE 72 HA -0.02 0.37 1.00 -0.75 4.62 5.21 2waqE1 PHE 72 HB2 -0.07 -0.02 -0.05 -0.04 3.15 2.96 2waqE1 PHE 72 HB3 -0.06 0.02 -0.10 -0.04 3.06 2.88 2waqE1 PHE 72 HD2 -0.06 0.14 -0.25 -0.04 7.28 7.06 2waqE1 PHE 72 HE2 -0.03 -0.04 -0.22 -0.04 7.38 7.05 2waqE1 PHE 72 HZ -0.01 0.04 -0.34 -0.04 7.32 6.97 2waqE1 ASP 73 H 0.23 0.72 0.29 -0.55 8.40 9.10 2waqE1 ASP 73 HA 0.06 0.23 0.85 -0.75 4.63 5.02 2waqE1 ASP 73 HB2 0.07 -0.04 -0.06 -0.04 2.71 2.63 2waqE1 ASP 73 HB3 0.04 -0.01 -0.07 -0.04 2.70 2.62 2waqE1 MET 74 H 0.04 0.48 0.27 -0.55 8.47 8.71 2waqE1 MET 74 HA 0.01 0.21 1.11 -0.75 4.52 5.09 2waqE1 MET 74 HB2 0.00 0.01 0.08 -0.04 2.15 2.21 2waqE1 MET 74 HB3 0.00 0.01 -0.10 -0.04 2.03 1.91 2waqE1 MET 74 HG2 -0.10 0.05 -0.05 -0.04 2.63 2.49 2waqE1 MET 74 HG3 -0.06 -0.04 -0.26 -0.04 2.56 2.16 2waqE1 MET 74 HE3 -0.40 -0.00 -0.15 -0.04 2.10 1.51 2waqE1 ILE 75 H 0.03 0.44 0.29 -0.55 8.25 8.45 2waqE1 ILE 75 HA 0.07 0.38 1.01 -0.75 4.18 4.89 2waqE1 ILE 75 HB 0.06 -0.14 0.23 -0.04 1.89 2.00 2waqE1 ILE 75 HG12 0.03 0.05 -0.07 -0.04 1.49 1.46 2waqE1 ILE 75 HG13 0.03 -0.08 -0.25 -0.04 1.21 0.88 2waqE1 ILE 75 HG23 0.10 0.02 -0.04 -0.04 0.93 0.97 2waqE1 ILE 75 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2waqE1 THR 76 H 0.10 0.65 0.29 -0.55 8.28 8.77 2waqE1 THR 76 HA 0.09 0.21 0.96 -0.75 4.39 4.89 2waqE1 THR 76 HB 0.03 0.01 -0.16 -0.04 4.32 4.16 2waqE1 THR 76 HG23 0.04 0.00 -0.65 -0.04 1.22 0.57 2waqE1 TYR 77 H 0.14 0.54 0.21 -0.55 8.29 8.64 2waqE1 TYR 77 HA -0.18 0.33 1.10 -0.75 4.56 5.05 2waqE1 TYR 77 HB2 -0.12 -0.03 0.05 -0.04 3.06 2.92 2waqE1 TYR 77 HB3 -0.07 -0.06 0.18 -0.04 2.98 2.99 2waqE1 TYR 77 HD2 -0.59 -0.05 -0.18 -0.04 7.15 6.28 2waqE1 TYR 77 HE2 -0.25 -0.03 -0.13 -0.04 6.85 6.40 2waqE1 VAL 78 H -0.46 0.75 0.28 -0.55 8.24 8.26 2waqE1 VAL 78 HA -0.15 0.16 0.84 -0.75 4.13 4.24 2waqE1 VAL 78 HB -0.12 0.05 -0.02 -0.04 2.12 2.00 2waqE1 VAL 78 HG13 -0.21 0.04 0.04 -0.04 0.97 0.80 2waqE1 VAL 78 HG23 -0.10 -0.04 -0.10 -0.04 0.95 0.67 2waqE1 PRO 79 HA -0.14 0.17 0.61 -0.51 4.44 4.56 2waqE1 PRO 79 HB2 0.00 -0.02 0.15 -0.04 2.28 2.37 2waqE1 PRO 79 HB3 0.08 0.00 -0.02 -0.04 2.02 2.05 2waqE1 PRO 79 HG2 -0.00 0.00 -0.03 -0.04 2.03 1.96 2waqE1 PRO 79 HG3 0.04 0.02 -0.02 -0.04 2.03 2.04 2waqE1 PRO 79 HD2 -0.06 0.10 0.02 -0.04 3.68 3.71 2waqE1 PRO 79 HD3 -0.05 0.25 0.31 -0.04 3.65 4.12 2waqE1 VAL 80 H -0.15 0.22 -0.56 -0.55 8.24 7.20 2waqE1 VAL 80 HA -0.05 0.03 0.35 -0.75 4.13 3.70 2waqE1 VAL 80 HB -0.08 -0.03 -0.04 -0.04 2.12 1.94 2waqE1 VAL 80 HG13 -0.08 0.04 -0.16 -0.04 0.97 0.74 2waqE1 VAL 80 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.88 2waqE1 VAL 81 H -0.03 0.05 0.09 -0.55 8.24 7.79 2waqE1 VAL 81 HA -0.03 -0.01 0.13 -0.75 4.13 3.47 2waqE1 VAL 81 HB -0.02 -0.03 0.08 -0.04 2.12 2.12 2waqE1 VAL 81 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.94 2waqE1 VAL 81 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90 2waqE1 GLN 82 H -0.02 0.09 -0.03 -0.55 8.47 7.96 2waqE1 GLN 82 HA -0.02 0.13 0.50 -0.75 4.36 4.22 2waqE1 GLN 82 HB2 -0.02 0.06 -0.14 -0.04 2.15 2.01 2waqE1 GLN 82 HB3 -0.02 -0.04 0.07 -0.04 2.02 2.00 2waqE1 GLN 82 HG2 -0.01 0.16 0.13 -0.04 2.40 2.64 2waqE1 GLN 82 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.30 2waqE1 GLN 82 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 2waqE1 GLN 82 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2waqE1 GLU 83 H -0.02 -0.07 0.22 -0.55 8.60 8.19 2waqE1 GLU 83 HA -0.03 0.23 0.82 -0.75 4.29 4.56 2waqE1 GLU 83 HB2 -0.03 -0.11 -0.03 -0.04 2.09 1.88 2waqE1 GLU 83 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 2waqE1 GLU 83 HG2 -0.05 0.01 -0.09 -0.04 2.34 2.17 2waqE1 GLU 83 HG3 -0.05 0.11 -0.65 -0.04 2.34 1.70 2waqE1 VAL 84 H -0.01 0.25 0.19 -0.55 8.24 8.11 2waqE1 VAL 84 HA -0.01 0.19 0.97 -0.75 4.13 4.52 2waqE1 VAL 84 HB -0.01 0.01 -0.01 -0.04 2.12 2.07 2waqE1 VAL 84 HG13 -0.00 -0.00 0.07 -0.04 0.97 1.00 2waqE1 VAL 84 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 2waqE1 VAL 85 H 0.01 0.30 0.26 -0.55 8.24 8.26 2waqE1 VAL 85 HA 0.04 0.21 0.99 -0.75 4.13 4.61 2waqE1 VAL 85 HB 0.02 -0.03 -0.19 -0.04 2.12 1.89 2waqE1 VAL 85 HG13 0.01 0.06 -0.12 -0.04 0.97 0.87 2waqE1 VAL 85 HG23 0.05 0.02 -0.05 -0.04 0.95 0.93 2waqE1 GLU 86 H 0.05 0.27 0.18 -0.55 8.60 8.55 2waqE1 GLU 86 HA 0.02 0.20 0.82 -0.75 4.29 4.58 2waqE1 GLU 86 HB2 0.04 -0.01 0.11 -0.04 2.09 2.18 2waqE1 GLU 86 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 2waqE1 GLU 86 HG2 0.02 0.08 0.14 -0.04 2.34 2.55 2waqE1 GLU 86 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.14 2waqE1 GLY 87 H 0.02 0.44 0.22 -0.55 8.43 8.56 2waqE1 GLY 87 HA2 0.02 0.01 0.44 -0.51 4.01 3.98 2waqE1 GLY 87 HA3 0.02 0.18 0.34 -0.51 4.01 4.05 2waqE1 GLU 88 H 0.02 0.17 0.14 -0.55 8.60 8.38 2waqE1 GLU 88 HA 0.02 0.15 0.83 -0.75 4.29 4.53 2waqE1 GLU 88 HB2 0.02 -0.01 0.00 -0.04 2.09 2.06 2waqE1 GLU 88 HB3 0.02 0.18 -0.21 -0.04 1.99 1.94 2waqE1 GLU 88 HG2 0.02 -0.12 -0.14 -0.04 2.34 2.06 2waqE1 GLU 88 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 2waqE1 VAL 89 H 0.03 0.43 0.08 -0.55 8.24 8.23 2waqE1 VAL 89 HA 0.04 -0.05 0.45 -0.75 4.13 3.82 2waqE1 VAL 89 HB 0.04 -0.05 -0.12 -0.04 2.12 1.95 2waqE1 VAL 89 HG13 0.04 0.09 -0.02 -0.04 0.97 1.05 2waqE1 VAL 89 HG23 0.09 0.03 -0.34 -0.04 0.95 0.69 2waqE1 LEU 90 H 0.06 0.20 0.30 -0.55 8.37 8.39 2waqE1 LEU 90 HA 0.04 0.15 0.76 -0.75 4.35 4.54 2waqE1 LEU 90 HB2 0.04 -0.00 0.25 -0.04 1.64 1.89 2waqE1 LEU 90 HB3 0.03 0.01 0.02 -0.04 1.64 1.65 2waqE1 LEU 90 HG 0.02 0.02 0.05 -0.04 1.64 1.69 2waqE1 LEU 90 HD13 0.02 -0.01 0.02 -0.04 0.93 0.93 2waqE1 LEU 90 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2waqE1 GLN 91 H 0.07 0.27 0.19 -0.55 8.47 8.46 2waqE1 GLN 91 HA 0.05 0.16 0.81 -0.75 4.36 4.62 2waqE1 GLN 91 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.13 2waqE1 GLN 91 HB3 -0.02 0.03 -0.06 -0.04 2.02 1.93 2waqE1 GLN 91 HG2 0.01 0.05 0.00 -0.04 2.40 2.42 2waqE1 GLN 91 HG3 0.01 -0.03 -0.39 -0.04 2.39 1.94 2waqE1 GLN 91 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2waqE1 GLN 91 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.58 2waqE1 VAL 92 H 0.07 0.17 0.12 -0.55 8.24 8.06 2waqE1 VAL 92 HA 0.15 0.02 0.87 -0.75 4.13 4.42 2waqE1 VAL 92 HB 0.10 0.08 0.00 -0.04 2.12 2.26 2waqE1 VAL 92 HG13 0.15 -0.06 0.18 -0.04 0.97 1.19 2waqE1 VAL 92 HG23 0.09 0.07 0.04 -0.04 0.95 1.10 2waqE1 ASP 93 H 0.24 0.25 0.20 -0.55 8.40 8.53 2waqE1 ASP 93 HA 0.03 0.25 0.86 -0.75 4.63 5.02 2waqE1 ASP 93 HB2 0.34 -0.05 -0.01 -0.04 2.71 2.95 2waqE1 ASP 93 HB3 0.14 -0.12 0.15 -0.04 2.70 2.82 2waqE1 ASN 94 H 0.07 0.16 0.14 -0.55 8.53 8.36 2waqE1 ASN 94 HA 0.01 0.16 0.58 -0.75 4.76 4.75 2waqE1 ASN 94 HB2 -0.08 -0.01 0.09 -0.04 2.88 2.84 2waqE1 ASN 94 HB3 -0.11 0.02 0.08 -0.04 2.79 2.74 2waqE1 ASN 94 HD21 -0.03 -0.04 -0.21 -0.04 7.03 6.71 2waqE1 ASN 94 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 2waqE1 TYR 95 H 0.35 0.01 -0.20 -0.55 8.29 7.90 2waqE1 TYR 95 HA 0.00 0.11 0.59 -0.75 4.56 4.50 2waqE1 TYR 95 HB2 0.43 -0.02 -0.05 -0.04 3.06 3.37 2waqE1 TYR 95 HB3 0.16 0.03 -0.06 -0.04 2.98 3.06 2waqE1 TYR 95 HD2 0.13 -0.04 0.02 -0.04 7.15 7.21 2waqE1 TYR 95 HE2 0.06 0.01 -0.01 -0.04 6.85 6.87 2waqE1 GLY 96 H 0.21 0.17 -0.41 -0.55 8.43 7.85 2waqE1 GLY 96 HA2 -0.02 0.04 0.13 -0.51 4.01 3.65 2waqE1 GLY 96 HA3 -0.04 0.25 0.60 -0.51 4.01 4.30 2waqE1 ILE 97 H -0.08 0.63 0.12 -0.55 8.25 8.37 2waqE1 ILE 97 HA 0.10 0.11 0.89 -0.75 4.18 4.53 2waqE1 ILE 97 HB -0.05 0.00 0.01 -0.04 1.89 1.81 2waqE1 ILE 97 HG12 0.02 0.03 -0.15 -0.04 1.49 1.35 2waqE1 ILE 97 HG13 -0.01 -0.02 -0.36 -0.04 1.21 0.79 2waqE1 ILE 97 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.59 2waqE1 ILE 97 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.67 2waqE1 PHE 98 H 0.25 0.27 0.09 -0.55 8.34 8.39 2waqE1 PHE 98 HA 0.00 0.39 0.91 -0.75 4.62 5.17 2waqE1 PHE 98 HB2 0.01 0.24 0.27 -0.04 3.15 3.64 2waqE1 PHE 98 HB3 -0.00 -0.03 0.11 -0.04 3.06 3.09 2waqE1 PHE 98 HD2 0.00 -0.04 -0.14 -0.04 7.28 7.06 2waqE1 PHE 98 HE2 0.01 -0.10 -0.13 -0.04 7.38 7.12 2waqE1 PHE 98 HZ -0.19 -0.02 -0.09 -0.04 7.32 6.98 2waqE1 VAL 99 H -0.01 0.18 0.00 -0.55 8.24 7.87 2waqE1 VAL 99 HA 0.05 0.05 0.84 -0.75 4.13 4.32 2waqE1 VAL 99 HB 0.02 -0.04 -0.30 -0.04 2.12 1.75 2waqE1 VAL 99 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 2waqE1 VAL 99 HG23 0.01 0.12 -0.60 -0.04 0.95 0.44 2waqE1 ASN 100 H 0.03 0.19 0.17 -0.55 8.53 8.37 2waqE1 ASN 100 HA -0.00 0.20 0.75 -0.75 4.76 4.96 2waqE1 ASN 100 HB2 0.01 0.02 0.19 -0.04 2.88 3.06 2waqE1 ASN 100 HB3 -0.00 -0.01 0.00 -0.04 2.79 2.74 2waqE1 ASN 100 HD21 0.02 0.03 -0.05 -0.04 7.03 6.99 2waqE1 ASN 100 HD22 0.04 -0.16 -0.06 -0.04 7.74 7.51 2waqE1 LEU 101 H -0.05 0.47 0.12 -0.55 8.37 8.36 2waqE1 LEU 101 HA 0.00 0.17 0.63 -0.75 4.35 4.39 2waqE1 LEU 101 HB2 -0.14 -0.05 -0.09 -0.04 1.64 1.32 2waqE1 LEU 101 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 2waqE1 LEU 101 HG 0.01 0.00 -0.29 -0.04 1.64 1.31 2waqE1 LEU 101 HD13 -0.01 0.00 -0.34 -0.04 0.93 0.54 2waqE1 LEU 101 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.75 2waqE1 GLY 102 H -0.06 0.11 -0.25 -0.55 8.43 7.69 2waqE1 GLY 102 HA2 0.00 0.02 0.28 -0.51 4.01 3.81 2waqE1 GLY 102 HA3 -0.03 0.21 0.74 -0.51 4.01 4.41 2waqE1 PRO 103 HA -0.07 0.17 0.72 -0.51 4.44 4.76 2waqE1 PRO 103 HB2 -0.10 0.05 -0.01 -0.04 2.28 2.18 2waqE1 PRO 103 HB3 -0.05 0.03 0.06 -0.04 2.02 2.01 2waqE1 PRO 103 HG2 -0.62 0.04 -0.05 -0.04 2.03 1.36 2waqE1 PRO 103 HG3 -0.22 0.04 0.01 -0.04 2.03 1.83 2waqE1 PRO 103 HD2 -0.79 0.06 -0.12 -0.04 3.68 2.79 2waqE1 PRO 103 HD3 -0.27 0.16 0.08 -0.04 3.65 3.58 2waqE1 MET 104 H -0.25 0.02 -0.19 -0.55 8.47 7.50 2waqE1 MET 104 HA -0.06 0.30 0.85 -0.75 4.52 4.86 2waqE1 MET 104 HB2 -0.15 -0.04 -0.13 -0.04 2.15 1.79 2waqE1 MET 104 HB3 -0.03 0.02 -0.06 -0.04 2.03 1.92 2waqE1 MET 104 HG2 -0.03 0.13 -0.20 -0.04 2.63 2.48 2waqE1 MET 104 HG3 -0.16 -0.05 -0.29 -0.04 2.56 2.02 2waqE1 MET 104 HE3 0.15 0.01 -0.11 -0.04 2.10 2.11 2waqE1 ASP 105 H -0.01 0.23 0.10 -0.55 8.40 8.17 2waqE1 ASP 105 HA 0.02 0.12 0.80 -0.75 4.63 4.81 2waqE1 ASP 105 HB2 0.06 0.01 0.04 -0.04 2.71 2.77 2waqE1 ASP 105 HB3 0.12 0.03 -0.02 -0.04 2.70 2.79 2waqE1 GLY 106 H 0.02 0.26 0.11 -0.55 8.43 8.27 2waqE1 GLY 106 HA2 -0.05 0.20 0.77 -0.51 4.01 4.42 2waqE1 GLY 106 HA3 -0.05 -0.05 0.35 -0.51 4.01 3.74 2waqE1 LEU 107 H -0.13 0.21 0.28 -0.55 8.37 8.18 2waqE1 LEU 107 HA -0.75 0.22 0.82 -0.75 4.35 3.88 2waqE1 LEU 107 HB2 -0.12 0.06 0.06 -0.04 1.64 1.60 2waqE1 LEU 107 HB3 -0.19 -0.05 0.15 -0.04 1.64 1.51 2waqE1 LEU 107 HG -0.23 0.09 -0.13 -0.04 1.64 1.34 2waqE1 LEU 107 HD13 -0.00 -0.02 -0.29 -0.04 0.93 0.57 2waqE1 LEU 107 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2waqE1 VAL 108 H -0.21 0.23 0.03 -0.55 8.24 7.74 2waqE1 VAL 108 HA -0.05 0.12 0.72 -0.75 4.13 4.16 2waqE1 VAL 108 HB -0.07 -0.17 -0.04 -0.04 2.12 1.80 2waqE1 VAL 108 HG13 -0.09 -0.03 -0.02 -0.04 0.97 0.80 2waqE1 VAL 108 HG23 -0.05 0.09 -0.28 -0.04 0.95 0.67 2waqE1 HIS 109 H 0.08 0.15 0.26 -0.55 8.41 8.35 2waqE1 HIS 109 HA 0.00 0.28 0.40 -0.75 4.63 4.56 2waqE1 HIS 109 HB2 -0.00 0.10 0.18 -0.04 3.26 3.50 2waqE1 HIS 109 HB3 0.00 -0.15 0.10 -0.04 3.20 3.10 2waqE1 HIS 109 HD2 0.12 0.04 0.09 -0.04 6.97 7.18 2waqE1 HIS 109 HE1 0.04 0.04 0.09 -0.04 7.75 7.88 2waqE1 ILE 110 H -0.86 0.33 0.29 -0.55 8.25 7.46 2waqE1 ILE 110 HA -0.09 0.10 0.52 -0.75 4.18 3.96 2waqE1 ILE 110 HB -0.32 -0.08 0.22 -0.04 1.89 1.67 2waqE1 ILE 110 HG12 -0.20 0.16 -0.37 -0.04 1.49 1.05 2waqE1 ILE 110 HG13 -0.12 0.08 -0.02 -0.04 1.21 1.12 2waqE1 ILE 110 HG23 0.06 0.08 -0.08 -0.04 0.93 0.95 2waqE1 ILE 110 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 2waqE1 SER 111 H 0.26 0.08 0.04 -0.55 8.46 8.29 2waqE1 SER 111 HA 0.15 0.30 0.39 -0.75 4.49 4.57 2waqE1 SER 111 HB2 0.11 0.00 0.05 -0.04 3.95 4.07 2waqE1 SER 111 HB3 0.18 0.01 0.07 -0.04 3.93 4.15 2waqE1 GLN 112 H 0.17 0.00 -0.62 -0.55 8.47 7.48 2waqE1 GLN 112 HA 0.04 0.11 0.58 -0.75 4.36 4.33 2waqE1 GLN 112 HB2 0.07 0.03 0.09 -0.04 2.15 2.30 2waqE1 GLN 112 HB3 0.01 -0.06 0.24 -0.04 2.02 2.18 2waqE1 GLN 112 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 2waqE1 GLN 112 HG3 0.06 -0.08 -0.02 -0.04 2.39 2.31 2waqE1 GLN 112 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 2waqE1 GLN 112 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.61 2waqE1 ILE 113 H 0.02 0.42 -0.48 -0.55 8.25 7.66 2waqE1 ILE 113 HA -0.08 0.21 0.88 -0.75 4.18 4.43 2waqE1 ILE 113 HB -0.08 0.06 0.23 -0.04 1.89 2.06 2waqE1 ILE 113 HG12 -0.09 -0.08 -0.09 -0.04 1.49 1.19 2waqE1 ILE 113 HG13 -0.05 0.02 -0.23 -0.04 1.21 0.92 2waqE1 ILE 113 HG23 -0.17 -0.02 -0.03 -0.04 0.93 0.67 2waqE1 ILE 113 HD13 -0.07 -0.04 -0.09 -0.04 0.88 0.64 2waqE1 THR 114 H -0.01 0.36 -0.08 -0.55 8.28 8.00 2waqE1 THR 114 HA 0.16 0.08 0.63 -0.75 4.39 4.50 2waqE1 THR 114 HB 0.07 0.20 0.04 -0.04 4.32 4.59 2waqE1 THR 114 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 2waqE1 ASP 115 H 0.22 -0.25 0.14 -0.55 8.40 7.95 2waqE1 ASP 115 HA 0.19 0.24 0.67 -0.75 4.63 4.97 2waqE1 ASP 115 HB2 0.23 0.10 -0.24 -0.04 2.71 2.76 2waqE1 ASP 115 HB3 0.30 -0.10 -0.00 -0.04 2.70 2.87 2waqE1 ASP 116 H 0.16 -0.15 0.13 -0.55 8.40 7.99 2waqE1 ASP 116 HA 0.06 0.30 0.94 -0.75 4.63 5.18 2waqE1 ASP 116 HB2 0.02 -0.11 0.16 -0.04 2.71 2.74 2waqE1 ASP 116 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 2waqE1 THR 117 H -0.04 0.15 0.14 -0.55 8.28 7.98 2waqE1 THR 117 HA -0.00 0.30 0.89 -0.75 4.39 4.83 2waqE1 THR 117 HB -0.08 -0.03 0.15 -0.04 4.32 4.33 2waqE1 THR 117 HG23 -0.02 0.02 0.12 -0.04 1.22 1.30 2waqE1 LEU 118 H 0.05 -0.06 -0.15 -0.55 8.37 7.67 2waqE1 LEU 118 HA 0.13 0.03 0.35 -0.75 4.35 4.11 2waqE1 LEU 118 HB2 0.02 0.19 -0.06 -0.04 1.64 1.76 2waqE1 LEU 118 HB3 0.06 -0.04 0.05 -0.04 1.64 1.67 2waqE1 LEU 118 HG 0.07 0.06 0.04 -0.04 1.64 1.76 2waqE1 LEU 118 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.75 2waqE1 LEU 118 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2waqE1 LYS 119 H -0.10 0.38 -0.69 -0.55 8.42 7.45 2waqE1 LYS 119 HA -0.02 0.01 0.32 -0.75 4.32 3.88 2waqE1 LYS 119 HB2 -0.15 -0.06 0.11 -0.04 1.87 1.73 2waqE1 LYS 119 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.65 2waqE1 LYS 119 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 2waqE1 LYS 119 HG3 -0.04 0.27 0.18 -0.04 1.46 1.83 2waqE1 LYS 119 HD2 -0.06 -0.04 0.06 -0.04 1.69 1.61 2waqE1 LYS 119 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.60 2waqE1 LYS 119 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 2waqE1 LYS 119 HE3 -0.02 0.07 0.08 -0.04 2.99 3.08 2waqE1 TYR 120 H 0.08 0.26 0.24 -0.55 8.29 8.32 2waqE1 TYR 120 HA 0.01 0.06 0.62 -0.75 4.56 4.50 2waqE1 TYR 120 HB2 0.00 0.05 -0.00 -0.04 3.06 3.06 2waqE1 TYR 120 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.91 2waqE1 TYR 120 HD2 0.02 0.07 -0.10 -0.04 7.15 7.10 2waqE1 TYR 120 HE2 0.04 -0.12 -0.13 -0.04 6.85 6.60 2waqE1 ASP 121 H 0.12 0.23 0.18 -0.55 8.40 8.38 2waqE1 ASP 121 HA 0.03 0.17 0.88 -0.75 4.63 4.95 2waqE1 ASP 121 HB2 0.02 -0.05 0.05 -0.04 2.71 2.69 2waqE1 ASP 121 HB3 0.01 0.06 -0.00 -0.04 2.70 2.73 2waqE1 ASN 122 H 0.01 0.18 0.18 -0.55 8.53 8.36 2waqE1 ASN 122 HA 0.04 0.17 0.94 -0.75 4.76 5.15 2waqE1 ASN 122 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 2waqE1 ASN 122 HB3 0.03 0.10 0.03 -0.04 2.79 2.90 2waqE1 ASN 122 HD21 0.01 0.05 -0.08 -0.04 7.03 6.96 2waqE1 ASN 122 HD22 0.01 0.06 0.01 -0.04 7.74 7.78 2waqE1 VAL 123 H 0.03 0.19 0.21 -0.55 8.24 8.12 2waqE1 VAL 123 HA 0.00 0.19 0.92 -0.75 4.13 4.48 2waqE1 VAL 123 HB 0.02 0.09 0.04 -0.04 2.12 2.23 2waqE1 VAL 123 HG13 0.03 -0.02 0.06 -0.04 0.97 1.00 2waqE1 VAL 123 HG23 0.01 -0.13 0.07 -0.04 0.95 0.86 2waqE1 ARG 124 H -0.01 0.20 0.17 -0.55 8.46 8.27 2waqE1 ARG 124 HA -0.03 0.21 0.70 -0.75 4.34 4.47 2waqE1 ARG 124 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 2waqE1 ARG 124 HB3 -0.02 0.05 0.05 -0.04 1.80 1.84 2waqE1 ARG 124 HG2 -0.04 0.05 0.08 -0.04 1.67 1.72 2waqE1 ARG 124 HG3 -0.03 0.01 -0.01 -0.04 1.67 1.59 2waqE1 ARG 124 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 2waqE1 ARG 124 HD3 -0.03 0.01 0.03 -0.04 3.22 3.19 2waqE1 GLY 125 H 0.00 0.03 -0.17 -0.55 8.43 7.75 2waqE1 GLY 125 HA2 -0.00 0.12 0.39 -0.51 4.01 4.01 2waqE1 GLY 125 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 2waqE1 ILE 126 H 0.02 0.09 -0.16 -0.55 8.25 7.66 2waqE1 ILE 126 HA 0.04 0.23 0.78 -0.75 4.18 4.48 2waqE1 ILE 126 HB 0.13 0.05 -0.00 -0.04 1.89 2.02 2waqE1 ILE 126 HG12 0.07 0.03 -0.03 -0.04 1.49 1.52 2waqE1 ILE 126 HG13 0.05 0.03 -0.20 -0.04 1.21 1.06 2waqE1 ILE 126 HG23 0.25 -0.00 0.09 -0.04 0.93 1.22 2waqE1 ILE 126 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 2waqE1 ILE 127 H -0.03 -0.07 -0.65 -0.55 8.25 6.95 2waqE1 ILE 127 HA -0.09 -0.02 0.36 -0.75 4.18 3.67 2waqE1 ILE 127 HB -0.47 0.13 0.16 -0.04 1.89 1.67 2waqE1 ILE 127 HG12 -0.10 0.00 -0.01 -0.04 1.49 1.34 2waqE1 ILE 127 HG13 -0.10 -0.01 -0.50 -0.04 1.21 0.56 2waqE1 ILE 127 HG23 -0.21 -0.02 0.01 -0.04 0.93 0.67 2waqE1 ILE 127 HD13 -0.13 -0.01 -0.07 -0.04 0.88 0.63 2waqE1 PHE 128 H -0.05 0.34 -0.77 -0.55 8.34 7.31 2waqE1 PHE 128 HA 0.01 0.06 0.48 -0.75 4.62 4.41 2waqE1 PHE 128 HB2 0.01 -0.03 -0.05 -0.04 3.15 3.04 2waqE1 PHE 128 HB3 0.01 -0.03 -0.01 -0.04 3.06 2.99 2waqE1 PHE 128 HD2 0.01 -0.09 0.10 -0.04 7.28 7.26 2waqE1 PHE 128 HE2 0.01 -0.01 0.06 -0.04 7.38 7.40 2waqE1 PHE 128 HZ 0.00 0.01 0.03 -0.04 7.32 7.32 2waqE1 GLY 129 H 0.19 0.08 0.17 -0.55 8.43 8.32 2waqE1 GLY 129 HA2 0.06 -0.00 0.55 -0.51 4.01 4.11 2waqE1 GLY 129 HA3 0.07 0.17 0.33 -0.51 4.01 4.06 2waqE1 GLU 130 H 0.05 0.16 0.21 -0.55 8.60 8.48 2waqE1 GLU 130 HA 0.03 0.15 0.88 -0.75 4.29 4.60 2waqE1 GLU 130 HB2 0.05 -0.02 0.13 -0.04 2.09 2.20 2waqE1 GLU 130 HB3 0.04 -0.06 -0.05 -0.04 1.99 1.88 2waqE1 GLU 130 HG2 0.04 0.01 -0.19 -0.04 2.34 2.17 2waqE1 GLU 130 HG3 0.08 0.02 -0.58 -0.04 2.34 1.82 2waqE1 LYS 131 H 0.01 0.55 0.10 -0.55 8.42 8.52 2waqE1 LYS 131 HA 0.12 0.15 0.96 -0.75 4.32 4.80 2waqE1 LYS 131 HB2 -0.14 0.06 0.08 -0.04 1.87 1.83 2waqE1 LYS 131 HB3 -0.54 0.04 0.02 -0.04 1.79 1.27 2waqE1 LYS 131 HG2 -0.18 0.00 -0.15 -0.04 1.46 1.09 2waqE1 LYS 131 HG3 -0.08 -0.08 -0.41 -0.04 1.46 0.84 2waqE1 LYS 131 HD2 -0.21 -0.02 -0.08 -0.04 1.69 1.34 2waqE1 LYS 131 HD3 -0.61 0.08 -0.06 -0.04 1.68 1.04 2waqE1 LYS 131 HE2 -0.12 -0.02 -0.09 -0.04 2.99 2.72 2waqE1 LYS 131 HE3 -0.08 -0.01 -0.12 -0.04 2.99 2.75 2waqE1 SER 132 H 0.14 0.18 0.00 -0.55 8.46 8.24 2waqE1 SER 132 HA 0.09 -0.01 0.36 -0.75 4.49 4.17 2waqE1 SER 132 HB2 0.25 0.12 -0.09 -0.04 3.95 4.20 2waqE1 SER 132 HB3 0.11 0.03 0.11 -0.04 3.93 4.13 2waqE1 LYS 133 H 0.05 0.05 -0.05 -0.55 8.42 7.91 2waqE1 LYS 133 HA 0.02 -0.03 0.22 -0.75 4.32 3.78 2waqE1 LYS 133 HB2 0.02 0.20 -0.13 -0.04 1.87 1.92 2waqE1 LYS 133 HB3 0.01 0.00 0.18 -0.04 1.79 1.94 2waqE1 LYS 133 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2waqE1 LYS 133 HG3 0.03 -0.10 -0.11 -0.04 1.46 1.24 2waqE1 LYS 133 HD2 0.02 0.05 -0.08 -0.04 1.69 1.63 2waqE1 LYS 133 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2waqE1 LYS 133 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2waqE1 LYS 133 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2waqE1 LYS 134 H 0.03 0.09 -0.68 -0.55 8.42 7.31 2waqE1 LYS 134 HA 0.01 0.11 0.77 -0.75 4.32 4.46 2waqE1 LYS 134 HB2 0.03 0.25 -0.00 -0.04 1.87 2.10 2waqE1 LYS 134 HB3 0.03 -0.03 -0.09 -0.04 1.79 1.66 2waqE1 LYS 134 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 2waqE1 LYS 134 HG3 0.01 0.09 -0.32 -0.04 1.46 1.20 2waqE1 LYS 134 HD2 0.03 0.04 -0.03 -0.04 1.69 1.68 2waqE1 LYS 134 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2waqE1 LYS 134 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 2waqE1 LYS 134 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2waqE1 VAL 135 H 0.01 0.18 0.07 -0.55 8.24 7.94 2waqE1 VAL 135 HA 0.01 0.06 0.45 -0.75 4.13 3.89 2waqE1 VAL 135 HB -0.02 0.01 0.00 -0.04 2.12 2.07 2waqE1 VAL 135 HG13 -0.00 0.01 0.09 -0.04 0.97 1.03 2waqE1 VAL 135 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.73 2waqE1 ILE 136 H 0.01 0.35 0.14 -0.55 8.25 8.20 2waqE1 ILE 136 HA 0.02 0.10 0.61 -0.75 4.18 4.16 2waqE1 ILE 136 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 2waqE1 ILE 136 HG12 -0.01 0.00 -0.07 -0.04 1.49 1.38 2waqE1 ILE 136 HG13 0.04 0.15 -0.07 -0.04 1.21 1.30 2waqE1 ILE 136 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 2waqE1 ILE 136 HD13 -0.01 -0.01 -0.37 -0.04 0.88 0.45 2waqE1 GLN 137 H 0.02 0.20 -0.02 -0.55 8.47 8.12 2waqE1 GLN 137 HA 0.10 0.16 0.55 -0.75 4.36 4.42 2waqE1 GLN 137 HB2 0.30 -0.18 0.24 -0.04 2.15 2.47 2waqE1 GLN 137 HB3 0.17 -0.14 0.20 -0.04 2.02 2.21 2waqE1 GLN 137 HG2 0.06 0.06 -0.18 -0.04 2.40 2.30 2waqE1 GLN 137 HG3 0.00 -0.14 -0.22 -0.04 2.39 1.99 2waqE1 GLN 137 HE21 -0.62 0.02 -0.06 -0.04 6.97 6.27 2waqE1 GLN 137 HE22 -0.32 0.00 -0.09 -0.04 7.69 7.25 2waqE1 LYS 138 H 0.30 0.09 0.15 -0.55 8.42 8.41 2waqE1 LYS 138 HA 0.21 0.06 0.34 -0.75 4.32 4.19 2waqE1 LYS 138 HB2 -0.04 0.07 -0.20 -0.04 1.87 1.67 2waqE1 LYS 138 HB3 0.01 -0.21 0.23 -0.04 1.79 1.78 2waqE1 LYS 138 HG2 0.01 0.06 0.07 -0.04 1.46 1.55 2waqE1 LYS 138 HG3 -0.45 -0.05 -0.01 -0.04 1.46 0.90 2waqE1 LYS 138 HD2 -0.16 -0.01 -0.04 -0.04 1.69 1.43 2waqE1 LYS 138 HD3 -0.07 0.03 0.01 -0.04 1.68 1.61 2waqE1 LYS 138 HE2 -0.15 0.03 0.01 -0.04 2.99 2.83 2waqE1 LYS 138 HE3 -0.48 -0.02 -0.01 -0.04 2.99 2.44 2waqE1 GLY 139 H 0.03 0.09 0.08 -0.55 8.43 8.09 2waqE1 GLY 139 HA2 0.05 0.23 0.78 -0.51 4.01 4.55 2waqE1 GLY 139 HA3 0.04 0.06 0.40 -0.51 4.01 4.00 2waqE1 ASP 140 H 0.03 0.20 -0.09 -0.55 8.40 8.00 2waqE1 ASP 140 HA 0.02 0.13 0.69 -0.75 4.63 4.71 2waqE1 ASP 140 HB2 0.02 0.05 0.06 -0.04 2.71 2.80 2waqE1 ASP 140 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 2waqE1 LYS 141 H 0.02 0.06 0.20 -0.55 8.42 8.15 2waqE1 LYS 141 HA 0.02 0.11 0.54 -0.75 4.32 4.24 2waqE1 LYS 141 HB2 0.03 -0.17 0.21 -0.04 1.87 1.90 2waqE1 LYS 141 HB3 0.03 0.09 0.01 -0.04 1.79 1.87 2waqE1 LYS 141 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 2waqE1 LYS 141 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 2waqE1 LYS 141 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 2waqE1 LYS 141 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2waqE1 LYS 141 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2waqE1 LYS 141 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 2waqE1 VAL 142 H 0.01 0.36 0.22 -0.55 8.24 8.29 2waqE1 VAL 142 HA -0.01 0.17 0.56 -0.75 4.13 4.09 2waqE1 VAL 142 HB -0.00 -0.00 -0.39 -0.04 2.12 1.68 2waqE1 VAL 142 HG13 -0.01 0.04 -0.22 -0.04 0.97 0.74 2waqE1 VAL 142 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.73 2waqE1 ARG 143 H -0.05 0.31 0.22 -0.55 8.46 8.38 2waqE1 ARG 143 HA -0.01 0.21 0.87 -0.75 4.34 4.65 2waqE1 ARG 143 HB2 -0.02 0.01 0.20 -0.04 1.90 2.06 2waqE1 ARG 143 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 2waqE1 ARG 143 HG2 0.01 0.19 0.22 -0.04 1.67 2.05 2waqE1 ARG 143 HG3 0.01 -0.09 -0.22 -0.04 1.67 1.33 2waqE1 ARG 143 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 2waqE1 ARG 143 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 2waqE1 ALA 144 H -0.02 0.32 0.21 -0.55 8.40 8.36 2waqE1 ALA 144 HA -0.05 0.16 0.63 -0.75 4.34 4.33 2waqE1 ALA 144 HB3 -0.05 -0.01 -0.18 -0.04 1.41 1.13 2waqE1 ARG 145 H -0.03 0.40 0.30 -0.55 8.46 8.58 2waqE1 ARG 145 HA -0.01 0.27 1.05 -0.75 4.34 4.89 2waqE1 ARG 145 HB2 -0.02 -0.03 0.21 -0.04 1.90 2.02 2waqE1 ARG 145 HB3 -0.01 0.06 0.15 -0.04 1.80 1.96 2waqE1 ARG 145 HG2 -0.01 0.22 0.07 -0.04 1.67 1.91 2waqE1 ARG 145 HG3 -0.01 -0.15 -0.15 -0.04 1.67 1.32 2waqE1 ARG 145 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.18 2waqE1 ARG 145 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 2waqE1 VAL 146 H -0.01 0.10 0.15 -0.55 8.24 7.94 2waqE1 VAL 146 HA -0.02 0.13 0.52 -0.75 4.13 4.01 2waqE1 VAL 146 HB -0.00 -0.02 -0.01 -0.04 2.12 2.04 2waqE1 VAL 146 HG13 -0.02 -0.08 -0.01 -0.04 0.97 0.82 2waqE1 VAL 146 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 2waqE1 ILE 147 H -0.02 0.55 0.42 -0.55 8.25 8.65 2waqE1 ILE 147 HA -0.02 0.17 0.98 -0.75 4.18 4.56 2waqE1 ILE 147 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 2waqE1 ILE 147 HG12 -0.02 0.06 -0.25 -0.04 1.49 1.24 2waqE1 ILE 147 HG13 -0.01 -0.04 -0.09 -0.04 1.21 1.03 2waqE1 ILE 147 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2waqE1 ILE 147 HD13 -0.01 0.02 0.00 -0.04 0.88 0.86 2waqE1 SER 148 H -0.02 0.12 0.28 -0.55 8.46 8.29 2waqE1 SER 148 HA -0.01 0.23 0.97 -0.75 4.49 4.93 2waqE1 SER 148 HB2 -0.01 0.06 0.00 -0.04 3.95 3.95 2waqE1 SER 148 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 2waqE1 VAL 149 H -0.01 0.22 0.15 -0.55 8.24 8.05 2waqE1 VAL 149 HA -0.00 0.24 0.94 -0.75 4.13 4.55 2waqE1 VAL 149 HB -0.01 0.14 -0.04 -0.04 2.12 2.17 2waqE1 VAL 149 HG13 -0.01 -0.02 0.08 -0.04 0.97 0.98 2waqE1 VAL 149 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 2waqE1 ALA 150 H 0.00 0.44 0.11 -0.55 8.40 8.40 2waqE1 ALA 150 HA -0.00 0.15 0.91 -0.75 4.34 4.64 2waqE1 ALA 150 HB3 -0.00 -0.00 -0.00 -0.04 1.41 1.36 2waqE1 SER 151 H 0.00 0.25 0.01 -0.55 8.46 8.18 2waqE1 SER 151 HA 0.01 0.36 0.69 -0.75 4.49 4.79 2waqE1 SER 151 HB2 0.01 0.08 -0.17 -0.04 3.95 3.82 2waqE1 SER 151 HB3 0.01 -0.05 -0.12 -0.04 3.93 3.74 2waqE1 THR 152 H 0.00 0.36 -0.19 -0.55 8.28 7.90 2waqE1 THR 152 HA -0.00 0.05 0.54 -0.75 4.39 4.22 2waqE1 THR 152 HB -0.00 0.08 0.92 -0.04 4.32 5.27 2waqE1 THR 152 HG23 -0.00 0.01 0.08 -0.04 1.22 1.27 2waqE1 VAL 153 H -0.00 0.15 0.07 -0.55 8.24 7.90 2waqE1 VAL 153 HA -0.00 0.36 0.78 -0.75 4.13 4.52 2waqE1 VAL 153 HB 0.00 -0.03 -0.10 -0.04 2.12 1.95 2waqE1 VAL 153 HG13 -0.00 0.01 0.08 -0.04 0.97 1.02 2waqE1 VAL 153 HG23 0.00 0.06 0.13 -0.04 0.95 1.10 2waqE1 LEU 157 HA -0.00 0.02 0.27 -0.75 4.35 3.88 2waqE1 LEU 157 HB2 -0.00 -0.08 0.16 -0.04 1.64 1.68 2waqE1 LEU 157 HB3 -0.00 0.01 0.03 -0.04 1.64 1.65 2waqE1 LEU 157 HG -0.00 0.03 0.06 -0.04 1.64 1.69 2waqE1 LEU 157 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.92 2waqE1 LEU 157 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2waqE1 PRO 158 HA 0.01 0.22 0.85 -0.51 4.44 5.02 2waqE1 PRO 158 HB2 0.02 -0.04 -0.06 -0.04 2.28 2.16 2waqE1 PRO 158 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 2waqE1 PRO 158 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 2waqE1 PRO 158 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 2waqE1 PRO 158 HD2 0.00 0.04 0.21 -0.04 3.68 3.90 2waqE1 PRO 158 HD3 0.00 0.22 0.22 -0.04 3.65 4.05 2waqE1 ARG 159 H 0.01 0.25 0.22 -0.55 8.46 8.38 2waqE1 ARG 159 HA 0.01 0.09 0.71 -0.75 4.34 4.39 2waqE1 ARG 159 HB2 0.00 0.11 0.03 -0.04 1.90 2.00 2waqE1 ARG 159 HB3 -0.00 -0.08 -0.10 -0.04 1.80 1.58 2waqE1 ARG 159 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 2waqE1 ARG 159 HG3 0.01 0.19 -0.25 -0.04 1.67 1.57 2waqE1 ARG 159 HD2 0.00 0.03 -0.09 -0.04 3.22 3.11 2waqE1 ARG 159 HD3 -0.00 -0.07 -0.08 -0.04 3.22 3.03 2waqE1 ILE 160 H -0.01 0.39 0.19 -0.55 8.25 8.28 2waqE1 ILE 160 HA -0.00 0.24 0.95 -0.75 4.18 4.62 2waqE1 ILE 160 HB 0.00 0.17 0.02 -0.04 1.89 2.05 2waqE1 ILE 160 HG12 0.05 -0.06 -0.44 -0.04 1.49 0.99 2waqE1 ILE 160 HG13 0.09 -0.03 -0.16 -0.04 1.21 1.07 2waqE1 ILE 160 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.61 2waqE1 ILE 160 HD13 0.04 0.03 0.05 -0.04 0.88 0.96 2waqE1 ALA 161 H -0.02 0.39 0.23 -0.55 8.40 8.46 2waqE1 ALA 161 HA -0.06 -0.00 0.86 -0.75 4.34 4.38 2waqE1 ALA 161 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 2waqE1 LEU 162 H -0.06 0.11 -0.05 -0.55 8.37 7.84 2waqE1 LEU 162 HA -0.03 0.28 0.85 -0.75 4.35 4.70 2waqE1 LEU 162 HB2 -0.05 -0.02 -0.14 -0.04 1.64 1.40 2waqE1 LEU 162 HB3 -0.03 -0.01 -0.21 -0.04 1.64 1.35 2waqE1 LEU 162 HG -0.03 -0.02 -0.56 -0.04 1.64 0.99 2waqE1 LEU 162 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.69 2waqE1 LEU 162 HD23 -0.01 0.02 -0.35 -0.04 0.89 0.50 2waqE1 THR 163 H -0.03 0.39 0.28 -0.55 8.28 8.37 2waqE1 THR 163 HA -0.03 0.12 0.74 -0.75 4.39 4.47 2waqE1 THR 163 HB -0.02 0.01 0.04 -0.04 4.32 4.31 2waqE1 THR 163 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.15 2waqE1 MET 164 H -0.05 0.84 0.28 -0.55 8.47 8.99 2waqE1 MET 164 HA -0.08 0.03 0.96 -0.75 4.52 4.68 2waqE1 MET 164 HB2 -0.18 0.02 0.22 -0.04 2.15 2.17 2waqE1 MET 164 HB3 -0.22 0.07 -0.01 -0.04 2.03 1.83 2waqE1 MET 164 HG2 -0.11 0.10 0.04 -0.04 2.63 2.62 2waqE1 MET 164 HG3 -0.09 -0.17 -0.30 -0.04 2.56 1.95 2waqE1 MET 164 HE3 -0.08 -0.04 -0.18 -0.04 2.10 1.76 2waqE1 ARG 165 H -0.04 -0.02 0.16 -0.55 8.46 8.01 2waqE1 ARG 165 HA -0.04 0.26 0.94 -0.75 4.34 4.75 2waqE1 ARG 165 HB2 -0.00 -0.04 0.03 -0.04 1.90 1.85 2waqE1 ARG 165 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2waqE1 ARG 165 HG2 -0.00 0.12 -0.10 -0.04 1.67 1.65 2waqE1 ARG 165 HG3 -0.01 -0.05 -0.15 -0.04 1.67 1.43 2waqE1 ARG 165 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2waqE1 ARG 165 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2waqE1 GLN 166 H -0.02 -0.08 0.19 -0.55 8.47 8.01 2waqE1 GLN 166 HA -0.01 0.25 0.79 -0.75 4.36 4.64 2waqE1 GLN 166 HB2 0.12 -0.04 0.15 -0.04 2.15 2.35 2waqE1 GLN 166 HB3 0.23 -0.02 0.07 -0.04 2.02 2.27 2waqE1 GLN 166 HG2 0.10 0.07 0.04 -0.04 2.40 2.57 2waqE1 GLN 166 HG3 0.06 -0.06 -0.02 -0.04 2.39 2.33 2waqE1 GLN 166 HE21 0.05 0.03 -0.00 -0.04 6.97 7.00 2waqE1 GLN 166 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.69 2waqE1 PRO 167 HA 0.07 0.18 0.34 -0.51 4.44 4.51 2waqE1 PRO 167 HB2 -0.05 0.06 0.02 -0.04 2.28 2.26 2waqE1 PRO 167 HB3 0.11 0.06 0.12 -0.04 2.02 2.26 2waqE1 PRO 167 HG2 -0.72 0.00 0.04 -0.04 2.03 1.31 2waqE1 PRO 167 HG3 -0.17 0.05 0.08 -0.04 2.03 1.95 2waqE1 PRO 167 HD2 -0.17 0.03 0.25 -0.04 3.68 3.74 2waqE1 PRO 167 HD3 -0.05 0.22 0.23 -0.04 3.65 4.01 2waqE1 TYR 168 H -0.18 -0.04 -0.58 -0.55 8.29 6.94 2waqE1 TYR 168 HA 0.08 0.13 0.49 -0.75 4.56 4.51 2waqE1 TYR 168 HB2 -0.00 -0.02 -0.06 -0.04 3.06 2.94 2waqE1 TYR 168 HB3 0.02 0.01 0.06 -0.04 2.98 3.03 2waqE1 TYR 168 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 2waqE1 TYR 168 HE2 0.03 0.00 -0.01 -0.04 6.85 6.83 2waqE1 LEU 169 H -0.08 0.47 -0.19 -0.55 8.37 8.01 2waqE1 LEU 169 HA -0.04 0.12 0.74 -0.75 4.35 4.41 2waqE1 LEU 169 HB2 -0.14 0.04 0.15 -0.04 1.64 1.65 2waqE1 LEU 169 HB3 -0.13 0.12 0.11 -0.04 1.64 1.69 2waqE1 LEU 169 HG -0.01 0.04 -0.14 -0.04 1.64 1.50 2waqE1 LEU 169 HD13 0.07 -0.07 -0.07 -0.04 0.93 0.82 2waqE1 LEU 169 HD23 -0.04 -0.06 0.17 -0.04 0.89 0.92 2waqE1 GLY 170 H -0.13 0.24 0.29 -0.55 8.43 8.29 2waqE1 GLY 170 HA2 -0.30 0.00 0.32 -0.51 4.01 3.52 2waqE1 GLY 170 HA3 -0.61 0.19 0.86 -0.51 4.01 3.94 2waqE1 LYS 171 H -0.06 0.14 0.16 -0.55 8.42 8.10 2waqE1 LYS 171 HA 0.03 0.34 0.55 -0.75 4.32 4.49 2waqE1 LYS 171 HB2 0.25 0.01 0.16 -0.04 1.87 2.25 2waqE1 LYS 171 HB3 0.11 -0.28 0.20 -0.04 1.79 1.79 2waqE1 LYS 171 HG2 0.04 0.26 0.13 -0.04 1.46 1.85 2waqE1 LYS 171 HG3 0.04 0.02 0.09 -0.04 1.46 1.57 2waqE1 LYS 171 HD2 0.12 0.07 0.07 -0.04 1.69 1.91 2waqE1 LYS 171 HD3 0.07 -0.12 0.09 -0.04 1.68 1.69 2waqE1 LYS 171 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 2waqE1 LYS 171 HE3 0.04 0.01 0.11 -0.04 2.99 3.11 2waqE1 LEU 172 H 0.06 0.20 0.14 -0.55 8.37 8.22 2waqE1 LEU 172 HA 0.08 0.22 0.66 -0.75 4.35 4.56 2waqE1 LEU 172 HB2 0.04 -0.06 0.15 -0.04 1.64 1.73 2waqE1 LEU 172 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 2waqE1 LEU 172 HG 0.04 0.05 0.05 -0.04 1.64 1.75 2waqE1 LEU 172 HD13 0.04 0.01 -0.10 -0.04 0.93 0.83 2waqE1 LEU 172 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 2waqE1 GLU 173 H 0.09 0.06 -0.03 -0.55 8.60 8.17 2waqE1 GLU 173 HA 0.04 0.17 0.67 -0.75 4.29 4.41 2waqE1 GLU 173 HB2 0.07 -0.01 0.06 -0.04 2.09 2.17 2waqE1 GLU 173 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 2waqE1 GLU 173 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 2waqE1 GLU 173 HG3 0.03 -0.09 0.02 -0.04 2.34 2.26 2waqE1 TRP 174 H 0.27 -0.05 -0.44 -0.55 7.97 7.20 2waqE1 TRP 174 HA -0.01 0.09 0.39 -0.75 4.62 4.34 2waqE1 TRP 174 HB2 -0.01 -0.29 0.13 -0.04 3.23 3.02 2waqE1 TRP 174 HB3 -0.01 0.25 -0.09 -0.04 3.23 3.34 2waqE1 TRP 174 HD1 -0.03 -0.07 0.01 -0.04 7.22 7.09 2waqE1 TRP 174 HE1 -0.03 -0.00 -0.03 -0.04 10.20 10.10 2waqE1 TRP 174 HE3 -0.02 0.04 -0.32 -0.04 7.59 7.25 2waqE1 TRP 174 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.37 2waqE1 TRP 174 HZ3 -0.06 0.10 0.09 -0.04 7.13 7.23 2waqE1 TRP 174 HH2 -0.04 -0.05 0.01 -0.04 7.19 7.07 2waqE1 ILE 175 H 0.21 0.04 -0.45 -0.55 8.25 7.51 2waqE1 ILE 175 HA 0.19 0.23 0.55 -0.75 4.18 4.40 2waqE1 ILE 175 HB 0.12 -0.04 -0.00 -0.04 1.89 1.92 2waqE1 ILE 175 HG12 0.22 0.15 -0.08 -0.04 1.49 1.74 2waqE1 ILE 175 HG13 0.14 -0.01 -0.10 -0.04 1.21 1.19 2waqE1 ILE 175 HG23 0.12 0.00 -0.07 -0.04 0.93 0.94 2waqE1 ILE 175 HD13 0.35 -0.01 -0.36 -0.04 0.88 0.81 2waqE1 THR 176 H 0.07 0.16 -0.17 -0.55 8.28 7.78 2waqE1 THR 176 HA 0.03 0.06 0.24 -0.75 4.39 3.96 2waqE1 THR 176 HB 0.04 0.06 0.14 -0.04 4.32 4.52 2waqE1 THR 176 HG23 0.02 -0.04 -0.02 -0.04 1.22 1.14 2waqE1 GLN 177 H -0.03 0.16 -0.59 -0.55 8.47 7.46 2waqE1 GLN 177 HA -0.04 0.07 0.28 -0.75 4.36 3.92 2waqE1 GLN 177 HB2 -0.13 0.14 -0.02 -0.04 2.15 2.09 2waqE1 GLN 177 HB3 -0.10 -0.04 0.02 -0.04 2.02 1.87 2waqE1 GLN 177 HG2 -0.05 -0.05 -0.02 -0.04 2.40 2.24 2waqE1 GLN 177 HG3 -0.04 -0.02 -0.02 -0.04 2.39 2.27 2waqE1 GLN 177 HE21 -0.10 -0.04 -0.01 -0.04 6.97 6.78 2waqE1 GLN 177 HE22 -0.11 -0.00 0.00 -0.04 7.69 7.54