============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 29.504 33.927 27.651 -99.200 -91.000 HIS 13 0.900 24.639 26.656 20.656 -99.200 -91.000 PHE 22 1.000 23.635 33.812 17.493 -99.200 -91.000 TYR 26 0.840 26.376 38.566 32.047 -99.200 -91.000 PHE 30 1.000 26.950 47.968 32.895 -99.200 -91.000 HIS 31 0.900 24.160 52.816 38.934 -99.200 -91.000 HIS 51 0.900 21.666 46.639 23.520 -99.200 -91.000 PHE 56 1.000 17.207 47.482 38.383 -99.200 -91.000 TRP 60 1.040 19.869 49.415 44.379 -99.200 -91.000 TRP6 60 1.020 17.577 49.206 43.819 -99.200 -91.000 PHE 62 1.000 21.816 50.210 35.486 -99.200 -91.000 TYR 63 0.840 21.263 41.374 34.349 -99.200 -91.000 TYR 66 0.840 26.263 45.417 24.237 -99.200 -91.000 TYR 67 0.840 22.203 38.819 21.057 -99.200 -91.000 PHE 70 1.000 32.017 33.092 17.035 -99.200 -91.000 TYR 78 0.840 35.769 36.057 15.814 -99.200 -91.000 HIS 84 0.900 30.803 52.349 33.400 -99.200 -91.000 TRP 95 1.040 35.804 32.995 22.348 -99.200 -91.000 TRP6 95 1.020 35.969 31.815 20.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7qB1 ILE 1 HA -0.01 -0.07 0.17 -0.75 4.18 3.52 1x7qB1 ILE 1 HB -0.05 -0.04 0.02 -0.04 1.89 1.78 1x7qB1 ILE 1 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 1x7qB1 ILE 1 HG13 0.01 0.13 -0.13 -0.04 1.21 1.17 1x7qB1 ILE 1 HG23 -0.15 -0.01 -0.23 -0.04 0.93 0.51 1x7qB1 ILE 1 HD13 0.01 -0.03 0.07 -0.04 0.88 0.88 1x7qB1 GLN 2 H 0.04 0.11 0.11 -0.55 8.47 8.19 1x7qB1 GLN 2 HA 0.18 0.30 0.93 -0.75 4.36 5.02 1x7qB1 GLN 2 HB2 0.09 -0.07 0.03 -0.04 2.15 2.16 1x7qB1 GLN 2 HB3 0.16 0.03 0.07 -0.04 2.02 2.25 1x7qB1 GLN 2 HG2 0.12 0.11 -0.13 -0.04 2.40 2.46 1x7qB1 GLN 2 HG3 0.06 -0.08 -0.19 -0.04 2.39 2.14 1x7qB1 GLN 2 HE21 0.02 0.01 -0.08 -0.04 6.97 6.88 1x7qB1 GLN 2 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.64 1x7qB1 ARG 3 H 0.27 0.68 0.37 -0.55 8.46 9.22 1x7qB1 ARG 3 HA 0.10 0.10 0.88 -0.75 4.34 4.67 1x7qB1 ARG 3 HB2 0.17 -0.11 -0.04 -0.04 1.90 1.88 1x7qB1 ARG 3 HB3 0.10 0.27 0.08 -0.04 1.80 2.21 1x7qB1 ARG 3 HG2 0.06 -0.02 -0.04 -0.04 1.67 1.64 1x7qB1 ARG 3 HG3 0.08 0.06 -0.66 -0.04 1.67 1.11 1x7qB1 ARG 3 HD2 0.07 0.00 -0.28 -0.04 3.22 2.97 1x7qB1 ARG 3 HD3 0.07 -0.00 -0.18 -0.04 3.22 3.06 1x7qB1 THR 4 H 0.08 0.13 0.15 -0.55 8.28 8.08 1x7qB1 THR 4 HA 0.04 0.04 0.45 -0.75 4.39 4.17 1x7qB1 THR 4 HB 0.07 0.00 0.06 -0.04 4.32 4.40 1x7qB1 THR 4 HG23 0.04 0.01 -0.10 -0.04 1.22 1.12 1x7qB1 PRO 5 HA 0.10 0.20 0.48 -0.51 4.44 4.71 1x7qB1 PRO 5 HB2 -0.12 0.03 -0.19 -0.04 2.28 1.96 1x7qB1 PRO 5 HB3 -0.33 -0.01 -0.01 -0.04 2.02 1.64 1x7qB1 PRO 5 HG2 -0.12 0.00 -0.01 -0.04 2.03 1.86 1x7qB1 PRO 5 HG3 -0.34 0.02 -0.06 -0.04 2.03 1.61 1x7qB1 PRO 5 HD2 -0.08 0.02 0.14 -0.04 3.68 3.71 1x7qB1 PRO 5 HD3 -0.61 0.16 0.14 -0.04 3.65 3.29 1x7qB1 LYS 6 H 0.06 0.65 0.36 -0.55 8.42 8.94 1x7qB1 LYS 6 HA 0.02 0.12 0.77 -0.75 4.32 4.48 1x7qB1 LYS 6 HB2 0.03 -0.08 0.03 -0.04 1.87 1.80 1x7qB1 LYS 6 HB3 0.04 -0.01 0.02 -0.04 1.79 1.79 1x7qB1 LYS 6 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1x7qB1 LYS 6 HG3 0.04 0.12 0.01 -0.04 1.46 1.60 1x7qB1 LYS 6 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1x7qB1 LYS 6 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.63 1x7qB1 LYS 6 HE2 0.04 0.04 -0.17 -0.04 2.99 2.86 1x7qB1 LYS 6 HE3 0.03 -0.05 -0.28 -0.04 2.99 2.65 1x7qB1 ILE 7 H 0.04 0.23 0.13 -0.55 8.25 8.09 1x7qB1 ILE 7 HA 0.04 0.33 0.97 -0.75 4.18 4.77 1x7qB1 ILE 7 HB 0.03 -0.03 0.03 -0.04 1.89 1.88 1x7qB1 ILE 7 HG12 -0.04 0.02 -0.25 -0.04 1.49 1.18 1x7qB1 ILE 7 HG13 -0.02 -0.04 -0.71 -0.04 1.21 0.41 1x7qB1 ILE 7 HG23 0.05 -0.02 -0.24 -0.04 0.93 0.68 1x7qB1 ILE 7 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 1x7qB1 GLN 8 H 0.20 0.60 0.30 -0.55 8.47 9.02 1x7qB1 GLN 8 HA 0.17 0.16 0.73 -0.75 4.36 4.67 1x7qB1 GLN 8 HB2 0.36 -0.05 0.08 -0.04 2.15 2.50 1x7qB1 GLN 8 HB3 0.20 0.05 -0.03 -0.04 2.02 2.19 1x7qB1 GLN 8 HG2 0.10 0.10 0.02 -0.04 2.40 2.57 1x7qB1 GLN 8 HG3 0.16 -0.04 -0.23 -0.04 2.39 2.23 1x7qB1 GLN 8 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1x7qB1 GLN 8 HE22 0.15 -0.03 -0.10 -0.04 7.69 7.67 1x7qB1 VAL 9 H 0.26 0.26 0.12 -0.55 8.24 8.34 1x7qB1 VAL 9 HA 0.13 0.38 1.01 -0.75 4.13 4.90 1x7qB1 VAL 9 HB 0.25 0.03 -0.03 -0.04 2.12 2.32 1x7qB1 VAL 9 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.85 1x7qB1 VAL 9 HG23 0.10 0.02 -0.17 -0.04 0.95 0.86 1x7qB1 TYR 10 H -0.19 0.63 0.35 -0.55 8.29 8.52 1x7qB1 TYR 10 HA 0.47 0.04 0.64 -0.75 4.56 4.95 1x7qB1 TYR 10 HB2 0.17 0.02 0.07 -0.04 3.06 3.28 1x7qB1 TYR 10 HB3 0.17 0.12 -0.29 -0.04 2.98 2.95 1x7qB1 TYR 10 HD2 0.08 0.06 -0.47 -0.04 7.15 6.77 1x7qB1 TYR 10 HE2 0.06 0.00 -0.17 -0.04 6.85 6.70 1x7qB1 SER 11 H 0.43 0.15 0.15 -0.55 8.46 8.64 1x7qB1 SER 11 HA -0.12 0.25 1.13 -0.75 4.49 4.99 1x7qB1 SER 11 HB2 0.20 -0.05 0.16 -0.04 3.95 4.22 1x7qB1 SER 11 HB3 0.14 -0.09 0.05 -0.04 3.93 4.00 1x7qB1 ARG 12 H 0.03 0.47 0.33 -0.55 8.46 8.74 1x7qB1 ARG 12 HA -0.06 0.08 0.46 -0.75 4.34 4.06 1x7qB1 ARG 12 HB2 -0.10 -0.01 0.09 -0.04 1.90 1.84 1x7qB1 ARG 12 HB3 -0.09 -0.13 0.18 -0.04 1.80 1.72 1x7qB1 ARG 12 HG2 -0.99 0.04 -0.21 -0.04 1.67 0.47 1x7qB1 ARG 12 HG3 -0.29 0.01 0.02 -0.04 1.67 1.36 1x7qB1 ARG 12 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.03 1x7qB1 ARG 12 HD3 -0.23 0.01 -0.06 -0.04 3.22 2.91 1x7qB1 HIS 13 H 0.09 0.03 -0.01 -0.55 8.41 7.98 1x7qB1 HIS 13 HA 0.08 0.20 0.78 -0.75 4.63 4.93 1x7qB1 HIS 13 HB2 0.08 0.00 -0.01 -0.04 3.26 3.30 1x7qB1 HIS 13 HB3 0.06 0.08 0.07 -0.04 3.20 3.37 1x7qB1 HIS 13 HD2 0.13 -0.08 0.02 -0.04 6.97 7.00 1x7qB1 HIS 13 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 1x7qB1 PRO 14 HA 0.15 0.02 0.44 -0.51 4.44 4.54 1x7qB1 PRO 14 HB2 0.09 0.01 0.03 -0.04 2.28 2.36 1x7qB1 PRO 14 HB3 0.08 0.05 0.07 -0.04 2.02 2.17 1x7qB1 PRO 14 HG2 0.08 0.03 0.08 -0.04 2.03 2.17 1x7qB1 PRO 14 HG3 0.09 0.05 0.08 -0.04 2.03 2.22 1x7qB1 PRO 14 HD2 0.17 0.09 0.18 -0.04 3.68 4.07 1x7qB1 PRO 14 HD3 0.16 0.16 0.19 -0.04 3.65 4.12 1x7qB1 ALA 15 H 0.20 0.10 0.21 -0.55 8.40 8.36 1x7qB1 ALA 15 HA 0.17 0.13 0.57 -0.75 4.34 4.46 1x7qB1 ALA 15 HB3 0.45 -0.01 0.08 -0.04 1.41 1.89 1x7qB1 GLU 16 H 0.05 0.32 0.16 -0.55 8.60 8.58 1x7qB1 GLU 16 HA 0.05 0.07 0.69 -0.75 4.29 4.34 1x7qB1 GLU 16 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 1x7qB1 GLU 16 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 1x7qB1 GLU 16 HG2 0.03 0.02 -0.11 -0.04 2.34 2.24 1x7qB1 GLU 16 HG3 0.05 0.02 -0.67 -0.04 2.34 1.70 1x7qB1 ASN 17 H 0.03 0.11 0.03 -0.55 8.53 8.15 1x7qB1 ASN 17 HA 0.02 0.18 0.30 -0.75 4.76 4.50 1x7qB1 ASN 17 HB2 0.02 0.01 0.08 -0.04 2.88 2.96 1x7qB1 ASN 17 HB3 0.02 -0.02 0.00 -0.04 2.79 2.75 1x7qB1 ASN 17 HD21 0.03 0.06 -0.10 -0.04 7.03 6.97 1x7qB1 ASN 17 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1x7qB1 GLY 18 H -0.02 0.66 0.27 -0.55 8.43 8.78 1x7qB1 GLY 18 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 1x7qB1 GLY 18 HA3 -0.01 0.05 0.53 -0.51 4.01 4.07 1x7qB1 LYS 19 H -0.05 0.48 -0.17 -0.55 8.42 8.12 1x7qB1 LYS 19 HA -0.04 0.09 0.94 -0.75 4.32 4.55 1x7qB1 LYS 19 HB2 -0.03 0.03 0.11 -0.04 1.87 1.95 1x7qB1 LYS 19 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 1x7qB1 LYS 19 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.26 1x7qB1 LYS 19 HG3 -0.01 0.08 -0.24 -0.04 1.46 1.25 1x7qB1 LYS 19 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1x7qB1 LYS 19 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 1x7qB1 LYS 19 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1x7qB1 LYS 19 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 1x7qB1 SER 20 H -0.06 0.10 0.16 -0.55 8.46 8.11 1x7qB1 SER 20 HA -0.15 0.08 0.44 -0.75 4.49 4.11 1x7qB1 SER 20 HB2 -0.08 0.00 0.08 -0.04 3.95 3.91 1x7qB1 SER 20 HB3 -0.06 0.00 0.11 -0.04 3.93 3.93 1x7qB1 ASN 21 H -0.15 0.43 0.45 -0.55 8.53 8.71 1x7qB1 ASN 21 HA 0.21 0.05 0.66 -0.75 4.76 4.93 1x7qB1 ASN 21 HB2 -0.10 0.25 -0.38 -0.04 2.88 2.61 1x7qB1 ASN 21 HB3 -0.20 -0.04 -0.02 -0.04 2.79 2.48 1x7qB1 ASN 21 HD21 0.20 0.41 -0.30 -0.04 7.03 7.29 1x7qB1 ASN 21 HD22 0.06 -0.01 -0.08 -0.04 7.74 7.68 1x7qB1 PHE 22 H 0.32 0.12 0.27 -0.55 8.34 8.50 1x7qB1 PHE 22 HA 0.13 0.26 1.08 -0.75 4.62 5.34 1x7qB1 PHE 22 HB2 -0.03 -0.08 0.08 -0.04 3.15 3.08 1x7qB1 PHE 22 HB3 -0.04 0.07 -0.13 -0.04 3.06 2.92 1x7qB1 PHE 22 HD2 0.13 -0.04 -0.28 -0.04 7.28 7.04 1x7qB1 PHE 22 HE2 0.13 0.00 -0.11 -0.04 7.38 7.36 1x7qB1 PHE 22 HZ 0.07 0.01 -0.05 -0.04 7.32 7.31 1x7qB1 LEU 23 H -0.27 0.69 0.31 -0.55 8.37 8.55 1x7qB1 LEU 23 HA -0.70 0.13 0.86 -0.75 4.35 3.89 1x7qB1 LEU 23 HB2 -2.46 -0.04 -0.03 -0.04 1.64 -0.93 1x7qB1 LEU 23 HB3 -0.81 0.01 0.10 -0.04 1.64 0.91 1x7qB1 LEU 23 HG -0.49 0.06 -0.31 -0.04 1.64 0.85 1x7qB1 LEU 23 HD13 -1.11 0.01 -0.10 -0.04 0.93 -0.30 1x7qB1 LEU 23 HD23 -0.60 -0.02 -0.11 -0.04 0.89 0.12 1x7qB1 ASN 24 H -0.47 0.70 0.39 -0.55 8.53 8.61 1x7qB1 ASN 24 HA -0.11 0.30 1.07 -0.75 4.76 5.27 1x7qB1 ASN 24 HB2 -1.20 0.08 0.01 -0.04 2.88 1.73 1x7qB1 ASN 24 HB3 -0.54 -0.01 -0.12 -0.04 2.79 2.07 1x7qB1 ASN 24 HD21 -0.15 -0.04 -0.18 -0.04 7.03 6.62 1x7qB1 ASN 24 HD22 -0.40 0.05 -0.31 -0.04 7.74 7.04 1x7qB1 CYS 25 H 0.05 0.76 0.31 -0.55 8.50 9.07 1x7qB1 CYS 25 HA 0.06 0.30 0.90 -0.75 4.58 5.09 1x7qB1 CYS 25 HB2 -0.01 -0.03 -0.06 -0.04 2.97 2.83 1x7qB1 CYS 25 HB3 0.05 -0.05 0.10 -0.04 2.97 3.03 1x7qB1 TYR 26 H 0.34 0.69 0.25 -0.55 8.29 9.02 1x7qB1 TYR 26 HA 0.22 0.17 0.95 -0.75 4.56 5.13 1x7qB1 TYR 26 HB2 0.35 -0.03 -0.02 -0.04 3.06 3.32 1x7qB1 TYR 26 HB3 0.31 -0.03 0.15 -0.04 2.98 3.36 1x7qB1 TYR 26 HD2 0.15 -0.01 -0.14 -0.04 7.15 7.11 1x7qB1 TYR 26 HE2 0.10 -0.03 -0.17 -0.04 6.85 6.71 1x7qB1 VAL 27 H 0.08 0.66 0.38 -0.55 8.24 8.82 1x7qB1 VAL 27 HA -0.04 0.40 1.13 -0.75 4.13 4.86 1x7qB1 VAL 27 HB -0.13 0.00 0.01 -0.04 2.12 1.96 1x7qB1 VAL 27 HG13 -0.09 0.02 -0.17 -0.04 0.97 0.69 1x7qB1 VAL 27 HG23 0.11 -0.02 0.03 -0.04 0.95 1.02 1x7qB1 SER 28 H 0.03 0.59 0.35 -0.55 8.46 8.88 1x7qB1 SER 28 HA 0.14 0.27 1.02 -0.75 4.49 5.17 1x7qB1 SER 28 HB2 -0.03 -0.05 0.05 -0.04 3.95 3.88 1x7qB1 SER 28 HB3 -0.59 0.01 -0.28 -0.04 3.93 3.02 1x7qB1 GLY 29 H 0.05 0.25 0.09 -0.55 8.43 8.27 1x7qB1 GLY 29 HA2 0.04 -0.07 0.26 -0.51 4.01 3.73 1x7qB1 GLY 29 HA3 0.07 0.06 0.38 -0.51 4.01 4.01 1x7qB1 PHE 30 H -0.14 0.23 -0.18 -0.55 8.34 7.69 1x7qB1 PHE 30 HA 0.01 0.29 0.35 -0.75 4.62 4.52 1x7qB1 PHE 30 HB2 -0.45 0.09 -0.02 -0.04 3.15 2.73 1x7qB1 PHE 30 HB3 -0.20 -0.06 -0.27 -0.04 3.06 2.49 1x7qB1 PHE 30 HD2 0.03 0.15 -0.29 -0.04 7.28 7.12 1x7qB1 PHE 30 HE2 -0.01 0.10 -0.26 -0.04 7.38 7.17 1x7qB1 PHE 30 HZ 0.04 -0.02 -0.23 -0.04 7.32 7.06 1x7qB1 HIS 31 H 0.34 0.59 0.29 -0.55 8.41 9.09 1x7qB1 HIS 31 HA 0.41 -0.03 0.39 -0.75 4.63 4.65 1x7qB1 HIS 31 HB2 0.08 -0.03 -0.32 -0.04 3.26 2.95 1x7qB1 HIS 31 HB3 0.13 0.05 -0.01 -0.04 3.20 3.33 1x7qB1 HIS 31 HD2 -0.30 0.17 -0.05 -0.04 6.97 6.74 1x7qB1 HIS 31 HE1 0.06 -0.05 0.04 -0.04 7.75 7.75 1x7qB1 PRO 32 HA -0.16 0.14 0.37 -0.51 4.44 4.28 1x7qB1 PRO 32 HB2 0.02 -0.14 0.15 -0.04 2.28 2.27 1x7qB1 PRO 32 HB3 0.13 0.11 0.15 -0.04 2.02 2.38 1x7qB1 PRO 32 HG2 -0.02 0.00 0.06 -0.04 2.03 2.03 1x7qB1 PRO 32 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 1x7qB1 PRO 32 HD2 0.07 0.02 0.41 -0.04 3.68 4.15 1x7qB1 PRO 32 HD3 0.17 0.17 0.23 -0.04 3.65 4.17 1x7qB1 SER 33 H -0.22 0.12 0.13 -0.55 8.46 7.95 1x7qB1 SER 33 HA -0.13 0.14 0.28 -0.75 4.49 4.03 1x7qB1 SER 33 HB2 -0.65 0.01 0.04 -0.04 3.95 3.31 1x7qB1 SER 33 HB3 -2.10 0.04 0.07 -0.04 3.93 1.89 1x7qB1 ASP 34 H -0.04 -0.02 -0.11 -0.55 8.40 7.68 1x7qB1 ASP 34 HA -0.03 0.04 0.52 -0.75 4.63 4.41 1x7qB1 ASP 34 HB2 -0.04 -0.03 0.10 -0.04 2.71 2.69 1x7qB1 ASP 34 HB3 -0.06 -0.03 0.04 -0.04 2.70 2.62 1x7qB1 ILE 35 H -0.02 0.26 0.27 -0.55 8.25 8.21 1x7qB1 ILE 35 HA -0.02 0.13 0.73 -0.75 4.18 4.27 1x7qB1 ILE 35 HB -0.17 0.12 -0.37 -0.04 1.89 1.43 1x7qB1 ILE 35 HG12 -0.31 -0.05 -0.20 -0.04 1.49 0.90 1x7qB1 ILE 35 HG13 -0.19 0.19 0.11 -0.04 1.21 1.28 1x7qB1 ILE 35 HG23 -0.14 -0.00 -0.13 -0.04 0.93 0.61 1x7qB1 ILE 35 HD13 -1.01 -0.02 -0.12 -0.04 0.88 -0.31 1x7qB1 GLU 36 H -0.10 0.69 0.30 -0.55 8.60 8.95 1x7qB1 GLU 36 HA -0.10 0.15 0.91 -0.75 4.29 4.50 1x7qB1 GLU 36 HB2 -0.06 -0.00 -0.03 -0.04 2.09 1.95 1x7qB1 GLU 36 HB3 -0.07 -0.10 0.14 -0.04 1.99 1.91 1x7qB1 GLU 36 HG2 -0.08 0.02 -0.16 -0.04 2.34 2.08 1x7qB1 GLU 36 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 1x7qB1 VAL 37 H -0.27 0.27 0.12 -0.55 8.24 7.81 1x7qB1 VAL 37 HA -0.28 0.33 1.03 -0.75 4.13 4.46 1x7qB1 VAL 37 HB -1.83 -0.02 0.03 -0.04 2.12 0.27 1x7qB1 VAL 37 HG13 -0.45 -0.01 -0.20 -0.04 0.97 0.27 1x7qB1 VAL 37 HG23 -0.45 -0.00 -0.26 -0.04 0.95 0.20 1x7qB1 ASP 38 H -0.15 0.66 0.29 -0.55 8.40 8.66 1x7qB1 ASP 38 HA -0.08 0.20 0.91 -0.75 4.63 4.91 1x7qB1 ASP 38 HB2 -0.06 -0.03 0.01 -0.04 2.71 2.60 1x7qB1 ASP 38 HB3 -0.04 0.04 -0.07 -0.04 2.70 2.59 1x7qB1 LEU 39 H -0.03 0.22 0.14 -0.55 8.37 8.16 1x7qB1 LEU 39 HA -0.03 0.26 0.97 -0.75 4.35 4.80 1x7qB1 LEU 39 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.62 1x7qB1 LEU 39 HB3 -0.05 0.02 -0.01 -0.04 1.64 1.56 1x7qB1 LEU 39 HG -0.01 -0.04 -0.19 -0.04 1.64 1.36 1x7qB1 LEU 39 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.60 1x7qB1 LEU 39 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 1x7qB1 LEU 40 H 0.03 0.73 0.26 -0.55 8.37 8.84 1x7qB1 LEU 40 HA 0.01 0.31 0.69 -0.75 4.35 4.60 1x7qB1 LEU 40 HB2 0.02 -0.09 -0.12 -0.04 1.64 1.40 1x7qB1 LEU 40 HB3 -0.01 -0.09 -0.38 -0.04 1.64 1.13 1x7qB1 LEU 40 HG -0.01 0.01 -0.45 -0.04 1.64 1.15 1x7qB1 LEU 40 HD13 -0.00 0.01 -0.28 -0.04 0.93 0.62 1x7qB1 LEU 40 HD23 -0.01 0.04 -0.51 -0.04 0.89 0.37 1x7qB1 LYS 41 H -0.01 0.78 0.17 -0.55 8.42 8.80 1x7qB1 LYS 41 HA -0.36 0.22 0.93 -0.75 4.32 4.36 1x7qB1 LYS 41 HB2 0.08 -0.01 -0.00 -0.04 1.87 1.89 1x7qB1 LYS 41 HB3 -0.02 0.05 0.11 -0.04 1.79 1.90 1x7qB1 LYS 41 HG2 -0.15 0.01 -0.21 -0.04 1.46 1.07 1x7qB1 LYS 41 HG3 -0.51 -0.02 -0.02 -0.04 1.46 0.88 1x7qB1 LYS 41 HD2 0.16 -0.00 -0.03 -0.04 1.69 1.78 1x7qB1 LYS 41 HD3 0.03 0.02 -0.03 -0.04 1.68 1.65 1x7qB1 LYS 41 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1x7qB1 LYS 41 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 1x7qB1 ASN 42 H -0.23 0.81 0.26 -0.55 8.53 8.82 1x7qB1 ASN 42 HA -0.07 0.03 0.33 -0.75 4.76 4.30 1x7qB1 ASN 42 HB2 -0.06 0.12 -0.04 -0.04 2.88 2.86 1x7qB1 ASN 42 HB3 -0.04 0.03 0.20 -0.04 2.79 2.93 1x7qB1 ASN 42 HD21 -0.07 -0.05 -0.04 -0.04 7.03 6.83 1x7qB1 ASN 42 HD22 -0.06 0.06 -0.10 -0.04 7.74 7.60 1x7qB1 GLY 43 H -0.04 0.05 -0.50 -0.55 8.43 7.40 1x7qB1 GLY 43 HA2 -0.01 -0.03 0.11 -0.51 4.01 3.57 1x7qB1 GLY 43 HA3 -0.01 0.12 0.33 -0.51 4.01 3.94 1x7qB1 GLU 44 H -0.03 0.47 -0.45 -0.55 8.60 8.04 1x7qB1 GLU 44 HA -0.01 0.11 0.81 -0.75 4.29 4.45 1x7qB1 GLU 44 HB2 -0.01 0.04 0.04 -0.04 2.09 2.11 1x7qB1 GLU 44 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 1x7qB1 GLU 44 HG2 -0.02 0.09 -0.23 -0.04 2.34 2.15 1x7qB1 GLU 44 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1x7qB1 ARG 45 H -0.01 0.13 0.11 -0.55 8.46 8.14 1x7qB1 ARG 45 HA -0.01 0.13 0.42 -0.75 4.34 4.13 1x7qB1 ARG 45 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.91 1x7qB1 ARG 45 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1x7qB1 ARG 45 HG2 -0.00 0.14 -0.23 -0.04 1.67 1.53 1x7qB1 ARG 45 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.61 1x7qB1 ARG 45 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 1x7qB1 ARG 45 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.10 1x7qB1 ILE 46 H 0.00 0.66 0.36 -0.55 8.25 8.73 1x7qB1 ILE 46 HA 0.01 0.04 0.73 -0.75 4.18 4.21 1x7qB1 ILE 46 HB 0.01 0.02 0.05 -0.04 1.89 1.92 1x7qB1 ILE 46 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.45 1x7qB1 ILE 46 HG13 0.04 0.04 -0.11 -0.04 1.21 1.14 1x7qB1 ILE 46 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1x7qB1 ILE 46 HD13 0.11 -0.02 -0.26 -0.04 0.88 0.67 1x7qB1 GLU 47 H 0.01 0.11 0.15 -0.55 8.60 8.32 1x7qB1 GLU 47 HA 0.00 0.12 0.31 -0.75 4.29 3.98 1x7qB1 GLU 47 HB2 0.00 -0.05 0.14 -0.04 2.09 2.15 1x7qB1 GLU 47 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 1x7qB1 GLU 47 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1x7qB1 GLU 47 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1x7qB1 LYS 48 H -0.00 0.04 -0.04 -0.55 8.42 7.86 1x7qB1 LYS 48 HA -0.01 0.22 0.69 -0.75 4.32 4.46 1x7qB1 LYS 48 HB2 -0.01 -0.05 0.22 -0.04 1.87 1.99 1x7qB1 LYS 48 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 1x7qB1 LYS 48 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.42 1x7qB1 LYS 48 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 1x7qB1 LYS 48 HD2 -0.00 -0.11 -0.57 -0.04 1.69 0.96 1x7qB1 LYS 48 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 1x7qB1 LYS 48 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1x7qB1 LYS 48 HE3 -0.01 0.13 0.03 -0.04 2.99 3.10 1x7qB1 VAL 49 H -0.02 0.43 0.21 -0.55 8.24 8.31 1x7qB1 VAL 49 HA -0.07 0.21 0.93 -0.75 4.13 4.44 1x7qB1 VAL 49 HB 0.04 0.04 0.07 -0.04 2.12 2.23 1x7qB1 VAL 49 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 1x7qB1 VAL 49 HG23 -0.01 -0.05 -0.30 -0.04 0.95 0.56 1x7qB1 GLU 50 H -0.38 0.56 0.37 -0.55 8.60 8.61 1x7qB1 GLU 50 HA -0.26 0.18 0.98 -0.75 4.29 4.43 1x7qB1 GLU 50 HB2 -1.06 -0.01 0.06 -0.04 2.09 1.03 1x7qB1 GLU 50 HB3 -0.38 0.02 0.12 -0.04 1.99 1.71 1x7qB1 GLU 50 HG2 -0.15 0.05 -0.02 -0.04 2.34 2.18 1x7qB1 GLU 50 HG3 -0.16 -0.07 -0.25 -0.04 2.34 1.82 1x7qB1 HIS 51 H -0.54 0.25 0.27 -0.55 8.41 7.84 1x7qB1 HIS 51 HA -0.26 0.30 0.95 -0.75 4.63 4.87 1x7qB1 HIS 51 HB2 -0.80 -0.00 0.08 -0.04 3.26 2.51 1x7qB1 HIS 51 HB3 -1.40 -0.02 -0.08 -0.04 3.20 1.66 1x7qB1 HIS 51 HD2 -0.16 0.02 -0.05 -0.04 6.97 6.73 1x7qB1 HIS 51 HE1 -0.06 -0.06 0.01 -0.04 7.75 7.60 1x7qB1 SER 52 H 0.14 0.47 0.32 -0.55 8.46 8.84 1x7qB1 SER 52 HA 0.09 0.05 0.63 -0.75 4.49 4.50 1x7qB1 SER 52 HB2 0.10 0.06 0.13 -0.04 3.95 4.20 1x7qB1 SER 52 HB3 0.14 0.01 0.17 -0.04 3.93 4.21 1x7qB1 ASP 53 H 0.04 0.08 0.18 -0.55 8.40 8.15 1x7qB1 ASP 53 HA 0.07 0.07 0.64 -0.75 4.63 4.66 1x7qB1 ASP 53 HB2 0.02 -0.01 0.11 -0.04 2.71 2.78 1x7qB1 ASP 53 HB3 0.02 0.05 0.07 -0.04 2.70 2.81 1x7qB1 LEU 54 H 0.05 0.07 0.19 -0.55 8.37 8.14 1x7qB1 LEU 54 HA -0.00 0.09 0.45 -0.75 4.35 4.14 1x7qB1 LEU 54 HB2 -0.01 -0.00 0.17 -0.04 1.64 1.76 1x7qB1 LEU 54 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 1x7qB1 LEU 54 HG 0.13 0.06 -0.19 -0.04 1.64 1.59 1x7qB1 LEU 54 HD13 -0.17 0.02 0.03 -0.04 0.93 0.77 1x7qB1 LEU 54 HD23 -0.29 -0.02 -0.02 -0.04 0.89 0.52 1x7qB1 SER 55 H -0.20 0.37 0.38 -0.55 8.46 8.46 1x7qB1 SER 55 HA -0.10 0.14 0.72 -0.75 4.49 4.50 1x7qB1 SER 55 HB2 -0.20 0.08 -0.08 -0.04 3.95 3.71 1x7qB1 SER 55 HB3 -0.77 -0.02 0.03 -0.04 3.93 3.13 1x7qB1 PHE 56 H -0.49 0.27 0.21 -0.55 8.34 7.78 1x7qB1 PHE 56 HA -0.08 0.13 0.81 -0.75 4.62 4.73 1x7qB1 PHE 56 HB2 -0.21 0.04 -0.31 -0.04 3.15 2.62 1x7qB1 PHE 56 HB3 -0.36 0.03 -0.35 -0.04 3.06 2.33 1x7qB1 PHE 56 HD2 0.06 0.11 -0.26 -0.04 7.28 7.15 1x7qB1 PHE 56 HE2 0.16 -0.00 -0.06 -0.04 7.38 7.43 1x7qB1 PHE 56 HZ 0.24 -0.02 -0.03 -0.04 7.32 7.47 1x7qB1 SER 57 H 0.20 0.67 0.16 -0.55 8.46 8.94 1x7qB1 SER 57 HA 0.08 0.14 0.59 -0.75 4.49 4.55 1x7qB1 SER 57 HB2 0.05 -0.03 0.06 -0.04 3.95 3.99 1x7qB1 SER 57 HB3 0.01 -0.08 0.14 -0.04 3.93 3.96 1x7qB1 LYS 58 H -0.07 0.16 0.15 -0.55 8.42 8.11 1x7qB1 LYS 58 HA -0.29 0.12 0.43 -0.75 4.32 3.82 1x7qB1 LYS 58 HB2 -0.17 0.06 0.08 -0.04 1.87 1.79 1x7qB1 LYS 58 HB3 -0.11 0.01 0.16 -0.04 1.79 1.81 1x7qB1 LYS 58 HG2 -0.14 0.08 -0.14 -0.04 1.46 1.23 1x7qB1 LYS 58 HG3 -0.09 0.05 -0.01 -0.04 1.46 1.37 1x7qB1 LYS 58 HD2 -0.05 0.07 0.03 -0.04 1.69 1.70 1x7qB1 LYS 58 HD3 -0.06 -0.06 0.13 -0.04 1.68 1.65 1x7qB1 LYS 58 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.89 1x7qB1 LYS 58 HE3 -0.04 0.09 0.01 -0.04 2.99 3.01 1x7qB1 ASP 59 H -0.13 0.02 -0.24 -0.55 8.40 7.49 1x7qB1 ASP 59 HA -0.28 0.20 0.54 -0.75 4.63 4.33 1x7qB1 ASP 59 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 1x7qB1 ASP 59 HB3 -0.07 -0.01 0.04 -0.04 2.70 2.62 1x7qB1 TRP 60 H -0.25 0.45 -0.62 -0.55 7.97 7.01 1x7qB1 TRP 60 HA -0.20 0.10 0.20 -0.75 4.62 3.96 1x7qB1 TRP 60 HB2 -0.21 0.19 0.16 -0.04 3.23 3.32 1x7qB1 TRP 60 HB3 -0.34 -0.05 0.11 -0.04 3.23 2.91 1x7qB1 TRP 60 HD1 -0.11 0.08 -0.17 -0.04 7.22 6.98 1x7qB1 TRP 60 HE1 -0.05 -0.04 -0.04 -0.04 10.20 10.03 1x7qB1 TRP 60 HE3 -0.65 -0.01 -0.02 -0.04 7.59 6.87 1x7qB1 TRP 60 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.34 1x7qB1 TRP 60 HZ3 0.07 -0.03 -0.03 -0.04 7.13 7.10 1x7qB1 TRP 60 HH2 0.03 -0.04 -0.01 -0.04 7.19 7.13 1x7qB1 SER 61 H 0.02 -0.09 -0.52 -0.55 8.46 7.32 1x7qB1 SER 61 HA -0.05 0.28 0.44 -0.75 4.49 4.41 1x7qB1 SER 61 HB2 0.01 0.02 -0.40 -0.04 3.95 3.54 1x7qB1 SER 61 HB3 0.04 0.09 -0.17 -0.04 3.93 3.85 1x7qB1 PHE 62 H -0.30 0.68 0.26 -0.55 8.34 8.43 1x7qB1 PHE 62 HA -0.10 0.19 0.71 -0.75 4.62 4.66 1x7qB1 PHE 62 HB2 -1.43 0.01 0.01 -0.04 3.15 1.70 1x7qB1 PHE 62 HB3 -0.50 0.02 0.04 -0.04 3.06 2.58 1x7qB1 PHE 62 HD2 -0.22 0.16 -0.11 -0.04 7.28 7.06 1x7qB1 PHE 62 HE2 -0.52 -0.06 -0.03 -0.04 7.38 6.72 1x7qB1 PHE 62 HZ -0.18 -0.03 0.00 -0.04 7.32 7.07 1x7qB1 TYR 63 H -0.17 0.59 0.33 -0.55 8.29 8.50 1x7qB1 TYR 63 HA 0.10 0.27 0.77 -0.75 4.56 4.93 1x7qB1 TYR 63 HB2 0.01 0.06 0.10 -0.04 3.06 3.19 1x7qB1 TYR 63 HB3 0.00 -0.10 0.02 -0.04 2.98 2.86 1x7qB1 TYR 63 HD2 0.17 -0.01 -0.27 -0.04 7.15 7.00 1x7qB1 TYR 63 HE2 0.05 0.03 -0.25 -0.04 6.85 6.64 1x7qB1 LEU 64 H 0.31 0.75 0.38 -0.55 8.37 9.26 1x7qB1 LEU 64 HA 0.24 0.11 0.60 -0.75 4.35 4.54 1x7qB1 LEU 64 HB2 0.36 -0.02 -0.01 -0.04 1.64 1.93 1x7qB1 LEU 64 HB3 0.11 0.01 -0.09 -0.04 1.64 1.64 1x7qB1 LEU 64 HG 0.24 -0.02 -0.45 -0.04 1.64 1.38 1x7qB1 LEU 64 HD13 0.16 0.00 -0.08 -0.04 0.93 0.98 1x7qB1 LEU 64 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 1x7qB1 LEU 65 H 0.24 0.14 0.17 -0.55 8.37 8.38 1x7qB1 LEU 65 HA 0.41 0.24 1.03 -0.75 4.35 5.27 1x7qB1 LEU 65 HB2 0.30 0.01 -0.02 -0.04 1.64 1.89 1x7qB1 LEU 65 HB3 0.21 -0.08 0.13 -0.04 1.64 1.86 1x7qB1 LEU 65 HG 0.23 0.06 -0.35 -0.04 1.64 1.54 1x7qB1 LEU 65 HD13 0.15 0.02 -0.15 -0.04 0.93 0.91 1x7qB1 LEU 65 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1x7qB1 TYR 66 H 0.39 0.70 0.36 -0.55 8.29 9.18 1x7qB1 TYR 66 HA 0.09 0.31 1.07 -0.75 4.56 5.28 1x7qB1 TYR 66 HB2 0.03 0.02 0.16 -0.04 3.06 3.23 1x7qB1 TYR 66 HB3 -0.00 -0.00 -0.01 -0.04 2.98 2.92 1x7qB1 TYR 66 HD2 0.03 0.02 -0.15 -0.04 7.15 7.02 1x7qB1 TYR 66 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.70 1x7qB1 TYR 67 H -0.22 0.64 0.39 -0.55 8.29 8.55 1x7qB1 TYR 67 HA -0.01 0.38 1.02 -0.75 4.56 5.20 1x7qB1 TYR 67 HB2 0.09 -0.03 -0.06 -0.04 3.06 3.03 1x7qB1 TYR 67 HB3 -0.02 0.01 -0.32 -0.04 2.98 2.61 1x7qB1 TYR 67 HD2 0.09 -0.01 -0.36 -0.04 7.15 6.83 1x7qB1 TYR 67 HE2 -0.03 -0.02 -0.20 -0.04 6.85 6.56 1x7qB1 THR 68 H 0.09 0.54 0.37 -0.55 8.28 8.74 1x7qB1 THR 68 HA 0.08 0.07 0.68 -0.75 4.39 4.46 1x7qB1 THR 68 HB -0.04 0.03 -0.01 -0.04 4.32 4.27 1x7qB1 THR 68 HG23 -0.14 -0.01 -0.11 -0.04 1.22 0.91 1x7qB1 GLU 69 H -0.15 0.16 0.21 -0.55 8.60 8.27 1x7qB1 GLU 69 HA -0.96 0.22 0.86 -0.75 4.29 3.66 1x7qB1 GLU 69 HB2 -0.45 -0.03 0.18 -0.04 2.09 1.75 1x7qB1 GLU 69 HB3 -0.22 -0.02 0.10 -0.04 1.99 1.81 1x7qB1 GLU 69 HG2 -0.27 -0.04 0.03 -0.04 2.34 2.02 1x7qB1 GLU 69 HG3 -0.85 0.16 0.15 -0.04 2.34 1.76 1x7qB1 PHE 70 H -0.03 0.65 0.33 -0.55 8.34 8.74 1x7qB1 PHE 70 HA -0.15 0.09 0.47 -0.75 4.62 4.28 1x7qB1 PHE 70 HB2 -0.26 -0.03 -0.01 -0.04 3.15 2.82 1x7qB1 PHE 70 HB3 -0.30 0.09 -0.36 -0.04 3.06 2.44 1x7qB1 PHE 70 HD2 -0.79 0.01 -0.30 -0.04 7.28 6.16 1x7qB1 PHE 70 HE2 -0.73 0.01 -0.30 -0.04 7.38 6.32 1x7qB1 PHE 70 HZ -1.16 -0.00 -0.14 -0.04 7.32 5.98 1x7qB1 THR 71 H -0.08 0.19 0.02 -0.55 8.28 7.87 1x7qB1 THR 71 HA -0.37 0.32 0.71 -0.75 4.39 4.30 1x7qB1 THR 71 HB -0.06 -0.04 0.08 -0.04 4.32 4.26 1x7qB1 THR 71 HG23 -0.08 0.03 -0.32 -0.04 1.22 0.81 1x7qB1 PRO 72 HA 0.04 0.03 0.41 -0.51 4.44 4.41 1x7qB1 PRO 72 HB2 0.06 -0.04 -0.29 -0.04 2.28 1.97 1x7qB1 PRO 72 HB3 0.27 0.05 -0.02 -0.04 2.02 2.27 1x7qB1 PRO 72 HG2 -0.12 0.08 -0.03 -0.04 2.03 1.92 1x7qB1 PRO 72 HG3 -0.42 0.01 -0.03 -0.04 2.03 1.54 1x7qB1 PRO 72 HD2 -0.37 0.44 0.17 -0.04 3.68 3.88 1x7qB1 PRO 72 HD3 -1.29 0.13 -0.11 -0.04 3.65 2.34 1x7qB1 THR 73 H 0.23 0.24 0.21 -0.55 8.28 8.41 1x7qB1 THR 73 HA 0.06 0.13 0.70 -0.75 4.39 4.53 1x7qB1 THR 73 HB 0.05 -0.06 0.20 -0.04 4.32 4.48 1x7qB1 THR 73 HG23 0.05 0.08 -0.11 -0.04 1.22 1.20 1x7qB1 GLU 74 H 0.05 0.16 0.16 -0.55 8.60 8.42 1x7qB1 GLU 74 HA 0.06 0.15 0.58 -0.75 4.29 4.32 1x7qB1 GLU 74 HB2 0.03 -0.02 0.15 -0.04 2.09 2.20 1x7qB1 GLU 74 HB3 0.03 0.02 0.01 -0.04 1.99 2.00 1x7qB1 GLU 74 HG2 0.02 0.01 0.03 -0.04 2.34 2.35 1x7qB1 GLU 74 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 1x7qB1 LYS 75 H 0.05 -0.04 -0.13 -0.55 8.42 7.75 1x7qB1 LYS 75 HA 0.03 0.18 0.40 -0.75 4.32 4.18 1x7qB1 LYS 75 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 1x7qB1 LYS 75 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 1x7qB1 LYS 75 HG2 0.02 0.04 -0.26 -0.04 1.46 1.22 1x7qB1 LYS 75 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 1x7qB1 LYS 75 HD2 0.05 -0.15 0.05 -0.04 1.69 1.60 1x7qB1 LYS 75 HD3 0.03 0.05 -0.00 -0.04 1.68 1.72 1x7qB1 LYS 75 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 1x7qB1 LYS 75 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 1x7qB1 ASP 76 H 0.10 -0.05 -0.20 -0.55 8.40 7.70 1x7qB1 ASP 76 HA -0.03 0.05 0.22 -0.75 4.63 4.11 1x7qB1 ASP 76 HB2 0.23 -0.09 0.09 -0.04 2.71 2.90 1x7qB1 ASP 76 HB3 -0.16 0.05 -0.04 -0.04 2.70 2.51 1x7qB1 GLU 77 H -0.11 0.09 0.25 -0.55 8.60 8.28 1x7qB1 GLU 77 HA 0.16 0.25 1.04 -0.75 4.29 4.98 1x7qB1 GLU 77 HB2 -0.01 -0.11 0.12 -0.04 2.09 2.04 1x7qB1 GLU 77 HB3 0.06 0.05 0.08 -0.04 1.99 2.14 1x7qB1 GLU 77 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 1x7qB1 GLU 77 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1x7qB1 TYR 78 H 0.44 0.26 0.23 -0.55 8.29 8.67 1x7qB1 TYR 78 HA 0.08 0.37 1.10 -0.75 4.56 5.35 1x7qB1 TYR 78 HB2 0.27 -0.04 0.04 -0.04 3.06 3.29 1x7qB1 TYR 78 HB3 -0.09 0.05 0.06 -0.04 2.98 2.96 1x7qB1 TYR 78 HD2 0.21 0.09 -0.13 -0.04 7.15 7.27 1x7qB1 TYR 78 HE2 0.17 -0.02 -0.12 -0.04 6.85 6.85 1x7qB1 ALA 79 H 0.14 0.52 0.37 -0.55 8.40 8.88 1x7qB1 ALA 79 HA 0.15 0.13 0.73 -0.75 4.34 4.59 1x7qB1 ALA 79 HB3 0.07 0.01 -0.21 -0.04 1.41 1.24 1x7qB1 CYS 80 H 0.06 0.70 0.31 -0.55 8.50 9.02 1x7qB1 CYS 80 HA -0.02 0.27 1.05 -0.75 4.58 5.12 1x7qB1 CYS 80 HB2 0.00 -0.02 -0.03 -0.04 2.97 2.88 1x7qB1 CYS 80 HB3 0.02 -0.02 0.08 -0.04 2.97 3.01 1x7qB1 ARG 81 H -0.06 0.75 0.28 -0.55 8.46 8.88 1x7qB1 ARG 81 HA -0.03 0.29 0.94 -0.75 4.34 4.79 1x7qB1 ARG 81 HB2 -0.02 -0.04 -0.18 -0.04 1.90 1.61 1x7qB1 ARG 81 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 1x7qB1 ARG 81 HG2 -0.04 -0.00 -0.38 -0.04 1.67 1.20 1x7qB1 ARG 81 HG3 -0.03 0.03 -0.23 -0.04 1.67 1.40 1x7qB1 ARG 81 HD2 -0.02 0.02 -0.15 -0.04 3.22 3.02 1x7qB1 ARG 81 HD3 -0.02 -0.00 -0.16 -0.04 3.22 3.00 1x7qB1 VAL 82 H -0.05 0.75 0.33 -0.55 8.24 8.73 1x7qB1 VAL 82 HA -0.14 0.37 1.13 -0.75 4.13 4.74 1x7qB1 VAL 82 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 1x7qB1 VAL 82 HG13 -0.17 -0.01 -0.17 -0.04 0.97 0.59 1x7qB1 VAL 82 HG23 -0.12 -0.01 -0.22 -0.04 0.95 0.55 1x7qB1 ASN 83 H -0.09 0.64 0.37 -0.55 8.53 8.90 1x7qB1 ASN 83 HA -0.02 0.19 0.80 -0.75 4.76 4.98 1x7qB1 ASN 83 HB2 -0.04 -0.02 -0.05 -0.04 2.88 2.72 1x7qB1 ASN 83 HB3 -0.04 -0.04 -0.04 -0.04 2.79 2.63 1x7qB1 ASN 83 HD21 -0.02 0.06 -0.12 -0.04 7.03 6.91 1x7qB1 ASN 83 HD22 -0.03 -0.04 -0.09 -0.04 7.74 7.53 1x7qB1 HIS 84 H 0.03 0.39 0.15 -0.55 8.41 8.43 1x7qB1 HIS 84 HA -0.07 0.18 0.68 -0.75 4.63 4.66 1x7qB1 HIS 84 HB2 -0.14 0.08 -0.29 -0.04 3.26 2.88 1x7qB1 HIS 84 HB3 -0.05 -0.06 -0.06 -0.04 3.20 3.00 1x7qB1 HIS 84 HD2 -0.11 0.20 0.09 -0.04 6.97 7.11 1x7qB1 HIS 84 HE1 0.15 0.22 -0.09 -0.04 7.75 7.99 1x7qB1 VAL 85 H -0.74 0.27 0.13 -0.55 8.24 7.35 1x7qB1 VAL 85 HA -0.10 0.10 0.29 -0.75 4.13 3.66 1x7qB1 VAL 85 HB -0.20 -0.02 0.12 -0.04 2.12 1.99 1x7qB1 VAL 85 HG13 -0.28 0.02 -0.01 -0.04 0.97 0.66 1x7qB1 VAL 85 HG23 -0.06 0.01 0.02 -0.04 0.95 0.88 1x7qB1 THR 86 H 0.10 0.02 -0.38 -0.55 8.28 7.47 1x7qB1 THR 86 HA 0.06 0.12 0.47 -0.75 4.39 4.29 1x7qB1 THR 86 HB 0.12 -0.01 0.01 -0.04 4.32 4.39 1x7qB1 THR 86 HG23 0.23 -0.01 -0.21 -0.04 1.22 1.19 1x7qB1 LEU 87 H 0.06 0.45 -0.25 -0.55 8.37 8.09 1x7qB1 LEU 87 HA 0.03 0.10 0.85 -0.75 4.35 4.58 1x7qB1 LEU 87 HB2 0.03 -0.07 0.09 -0.04 1.64 1.65 1x7qB1 LEU 87 HB3 0.02 0.21 0.09 -0.04 1.64 1.92 1x7qB1 LEU 87 HG 0.08 -0.14 -0.14 -0.04 1.64 1.40 1x7qB1 LEU 87 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1x7qB1 LEU 87 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1x7qB1 SER 88 H 0.01 0.12 0.15 -0.55 8.46 8.20 1x7qB1 SER 88 HA 0.00 0.19 0.72 -0.75 4.49 4.65 1x7qB1 SER 88 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1x7qB1 SER 88 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 1x7qB1 GLN 89 H 0.00 0.17 -0.03 -0.55 8.47 8.06 1x7qB1 GLN 89 HA -0.00 0.16 0.57 -0.75 4.36 4.33 1x7qB1 GLN 89 HB2 -0.00 0.07 0.08 -0.04 2.15 2.26 1x7qB1 GLN 89 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.00 1x7qB1 GLN 89 HG2 0.00 -0.15 -0.08 -0.04 2.40 2.13 1x7qB1 GLN 89 HG3 0.00 0.11 -0.15 -0.04 2.39 2.31 1x7qB1 GLN 89 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1x7qB1 GLN 89 HE22 0.00 0.04 -0.05 -0.04 7.69 7.63 1x7qB1 PRO 90 HA -0.02 0.21 0.53 -0.51 4.44 4.65 1x7qB1 PRO 90 HB2 -0.02 -0.02 -0.13 -0.04 2.28 2.07 1x7qB1 PRO 90 HB3 -0.03 0.01 -0.14 -0.04 2.02 1.83 1x7qB1 PRO 90 HG2 -0.01 0.02 -0.00 -0.04 2.03 1.99 1x7qB1 PRO 90 HG3 -0.02 0.03 -0.01 -0.04 2.03 1.99 1x7qB1 PRO 90 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 1x7qB1 PRO 90 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 1x7qB1 LYS 91 H -0.02 0.71 0.40 -0.55 8.42 8.95 1x7qB1 LYS 91 HA -0.00 0.12 0.84 -0.75 4.32 4.52 1x7qB1 LYS 91 HB2 -0.00 0.04 0.10 -0.04 1.87 1.96 1x7qB1 LYS 91 HB3 -0.02 -0.03 0.19 -0.04 1.79 1.88 1x7qB1 LYS 91 HG2 0.00 -0.03 -0.24 -0.04 1.46 1.15 1x7qB1 LYS 91 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1x7qB1 LYS 91 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1x7qB1 LYS 91 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1x7qB1 LYS 91 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1x7qB1 LYS 91 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1x7qB1 ILE 92 H 0.00 0.22 0.14 -0.55 8.25 8.06 1x7qB1 ILE 92 HA 0.00 0.35 1.08 -0.75 4.18 4.86 1x7qB1 ILE 92 HB 0.01 -0.01 0.07 -0.04 1.89 1.93 1x7qB1 ILE 92 HG12 -0.01 -0.00 -0.21 -0.04 1.49 1.23 1x7qB1 ILE 92 HG13 -0.00 0.03 -0.29 -0.04 1.21 0.90 1x7qB1 ILE 92 HG23 0.02 -0.02 -0.31 -0.04 0.93 0.58 1x7qB1 ILE 92 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.71 1x7qB1 VAL 93 H 0.03 0.68 0.28 -0.55 8.24 8.67 1x7qB1 VAL 93 HA 0.05 0.15 0.93 -0.75 4.13 4.50 1x7qB1 VAL 93 HB 0.06 -0.05 0.07 -0.04 2.12 2.16 1x7qB1 VAL 93 HG13 0.09 0.03 -0.09 -0.04 0.97 0.97 1x7qB1 VAL 93 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 1x7qB1 LYS 94 H 0.07 0.16 0.11 -0.55 8.42 8.21 1x7qB1 LYS 94 HA 0.13 0.07 0.71 -0.75 4.32 4.48 1x7qB1 LYS 94 HB2 0.06 -0.02 0.07 -0.04 1.87 1.94 1x7qB1 LYS 94 HB3 0.09 0.11 0.02 -0.04 1.79 1.97 1x7qB1 LYS 94 HG2 0.06 -0.00 -0.05 -0.04 1.46 1.43 1x7qB1 LYS 94 HG3 0.05 -0.01 -0.04 -0.04 1.46 1.42 1x7qB1 LYS 94 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1x7qB1 LYS 94 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 1x7qB1 LYS 94 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1x7qB1 LYS 94 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 1x7qB1 TRP 95 H 0.34 0.65 0.31 -0.55 7.97 8.73 1x7qB1 TRP 95 HA 0.07 0.13 0.66 -0.75 4.62 4.73 1x7qB1 TRP 95 HB2 0.06 -0.02 -0.11 -0.04 3.23 3.12 1x7qB1 TRP 95 HB3 0.14 -0.03 0.11 -0.04 3.23 3.41 1x7qB1 TRP 95 HD1 0.09 0.21 -0.32 -0.04 7.22 7.16 1x7qB1 TRP 95 HE1 0.13 -0.06 -0.10 -0.04 10.20 10.13 1x7qB1 TRP 95 HE3 0.32 -0.04 -0.03 -0.04 7.59 7.80 1x7qB1 TRP 95 HZ2 0.18 0.02 -0.02 -0.04 7.44 7.58 1x7qB1 TRP 95 HZ3 0.31 0.03 -0.05 -0.04 7.13 7.38 1x7qB1 TRP 95 HH2 0.14 -0.01 -0.07 -0.04 7.19 7.21 1x7qB1 ASP 96 H -0.01 0.32 0.17 -0.55 8.40 8.33 1x7qB1 ASP 96 HA -0.36 0.13 0.77 -0.75 4.63 4.42 1x7qB1 ASP 96 HB2 -0.06 0.09 -0.03 -0.04 2.71 2.66 1x7qB1 ASP 96 HB3 -0.05 0.04 0.18 -0.04 2.70 2.83 1x7qB1 ARG 97 H -0.66 0.24 0.10 -0.55 8.46 7.59 1x7qB1 ARG 97 HA -0.33 0.07 0.24 -0.75 4.34 3.57 1x7qB1 ARG 97 HB2 -0.05 0.02 0.19 -0.04 1.90 2.01 1x7qB1 ARG 97 HB3 -0.97 0.00 0.06 -0.04 1.80 0.86 1x7qB1 ARG 97 HG2 -0.42 -0.02 0.08 -0.04 1.67 1.26 1x7qB1 ARG 97 HG3 -0.18 0.04 -0.10 -0.04 1.67 1.39 1x7qB1 ARG 97 HD2 -0.07 0.03 -0.03 -0.04 3.22 3.10 1x7qB1 ARG 97 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.14 1x7qB1 ASP 98 H -0.16 -0.00 -0.56 -0.55 8.40 7.13 1x7qB1 ASP 98 HA -0.02 0.17 0.69 -0.75 4.63 4.72 1x7qB1 ASP 98 HB2 -0.06 -0.03 -0.00 -0.04 2.71 2.58 1x7qB1 ASP 98 HB3 -0.03 0.04 0.11 -0.04 2.70 2.78 1x7qB1 MET 99 H 0.00 0.40 -0.22 -0.55 8.47 8.10 1x7qB1 MET 99 HA 0.02 0.22 0.73 -0.75 4.52 4.75 1x7qB1 MET 99 HB2 0.06 0.08 0.15 -0.04 2.15 2.40 1x7qB1 MET 99 HB3 0.04 0.02 0.06 -0.04 2.03 2.10 1x7qB1 MET 99 HG2 -0.03 -0.21 -0.25 -0.04 2.63 2.10 1x7qB1 MET 99 HG3 0.00 0.01 -0.03 -0.04 2.56 2.51 1x7qB1 MET 99 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07