============================================================================= 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 11 0.840 -52.143 10.852 26.592 -99.200 -91.000 PHE 14 1.000 -44.162 4.547 31.653 -99.200 -91.000 PHE 23 1.000 -41.349 12.341 31.465 -99.200 -91.000 TYR 27 0.840 -52.442 14.874 19.929 -99.200 -91.000 PHE 31 1.000 -59.338 22.755 11.280 -99.200 -91.000 HIS 32 0.900 -56.643 28.691 10.424 -99.200 -91.000 HIS 52 0.900 -42.486 23.296 22.411 -99.200 -91.000 PHE 57 1.000 -46.941 23.037 8.817 -99.200 -91.000 TRP 61 1.040 -50.601 26.802 7.797 -99.200 -91.000 TRP6 61 1.020 -48.879 26.477 9.379 -99.200 -91.000 PHE 63 1.000 -53.096 23.659 16.237 -99.200 -91.000 TYR 64 0.840 -49.868 15.689 14.873 -99.200 -91.000 TYR 67 0.840 -47.041 22.918 24.838 -99.200 -91.000 TYR 68 0.840 -42.354 16.124 26.455 -99.200 -91.000 PHE 71 1.000 -47.611 13.729 36.911 -99.200 -91.000 TYR 79 0.840 -50.075 17.248 38.807 -99.200 -91.000 HIS 85 0.900 -56.566 29.200 18.526 -99.200 -91.000 TRP 96 1.040 -54.100 12.843 34.553 -99.200 -91.000 TRP6 96 1.020 -53.117 12.407 36.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ciqE1 MET 0 HA 0.06 -0.04 0.20 -0.75 4.52 3.99 3ciqE1 MET 0 HB2 0.05 -0.05 0.02 -0.04 2.15 2.13 3ciqE1 MET 0 HB3 0.03 -0.03 -0.01 -0.04 2.03 1.99 3ciqE1 MET 0 HG2 0.12 0.02 0.06 -0.04 2.63 2.79 3ciqE1 MET 0 HG3 0.07 -0.03 0.03 -0.04 2.56 2.58 3ciqE1 MET 0 HE3 0.07 0.01 0.03 -0.04 2.10 2.17 3ciqE1 ILE 1 H 0.09 0.22 0.13 -0.55 8.25 8.15 3ciqE1 ILE 1 HA -0.04 0.21 0.92 -0.75 4.18 4.51 3ciqE1 ILE 1 HB -0.24 -0.07 0.06 -0.04 1.89 1.59 3ciqE1 ILE 1 HG12 -0.77 0.02 -0.00 -0.04 1.49 0.70 3ciqE1 ILE 1 HG13 -0.94 -0.00 -0.32 -0.04 1.21 -0.09 3ciqE1 ILE 1 HG23 -0.14 0.01 -0.17 -0.04 0.93 0.58 3ciqE1 ILE 1 HD13 -1.90 -0.01 -0.08 -0.04 0.88 -1.16 3ciqE1 GLN 2 H -0.04 0.17 0.02 -0.55 8.47 8.07 3ciqE1 GLN 2 HA 0.21 0.14 0.72 -0.75 4.36 4.67 3ciqE1 GLN 2 HB2 0.05 -0.04 0.07 -0.04 2.15 2.19 3ciqE1 GLN 2 HB3 0.11 0.01 0.02 -0.04 2.02 2.13 3ciqE1 GLN 2 HG2 0.19 0.18 0.02 -0.04 2.40 2.75 3ciqE1 GLN 2 HG3 0.03 -0.02 -0.39 -0.04 2.39 1.96 3ciqE1 GLN 2 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 3ciqE1 GLN 2 HE22 0.09 0.06 0.00 -0.04 7.69 7.81 3ciqE1 ARG 3 H 0.18 0.15 0.09 -0.55 8.46 8.32 3ciqE1 ARG 3 HA 0.07 0.21 0.94 -0.75 4.34 4.81 3ciqE1 ARG 3 HB2 0.26 -0.03 -0.00 -0.04 1.90 2.09 3ciqE1 ARG 3 HB3 0.10 0.03 0.11 -0.04 1.80 2.01 3ciqE1 ARG 3 HG2 0.02 0.09 -0.12 -0.04 1.67 1.62 3ciqE1 ARG 3 HG3 -0.06 -0.08 -0.15 -0.04 1.67 1.34 3ciqE1 ARG 3 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 3ciqE1 ARG 3 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 3ciqE1 THR 4 H 0.06 0.09 0.14 -0.55 8.28 8.02 3ciqE1 THR 4 HA 0.02 0.12 0.53 -0.75 4.39 4.30 3ciqE1 THR 4 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 3ciqE1 THR 4 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 3ciqE1 PRO 5 HA -0.08 0.13 0.71 -0.51 4.44 4.69 3ciqE1 PRO 5 HB2 0.00 0.02 -0.11 -0.04 2.28 2.15 3ciqE1 PRO 5 HB3 -0.04 -0.00 -0.01 -0.04 2.02 1.93 3ciqE1 PRO 5 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 3ciqE1 PRO 5 HG3 -0.07 0.01 -0.04 -0.04 2.03 1.89 3ciqE1 PRO 5 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 3ciqE1 PRO 5 HD3 -0.20 0.16 0.19 -0.04 3.65 3.76 3ciqE1 LYS 6 H -0.07 0.55 0.36 -0.55 8.42 8.70 3ciqE1 LYS 6 HA 0.02 0.11 0.76 -0.75 4.32 4.46 3ciqE1 LYS 6 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 3ciqE1 LYS 6 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 3ciqE1 LYS 6 HG2 0.07 0.00 -0.26 -0.04 1.46 1.23 3ciqE1 LYS 6 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 3ciqE1 LYS 6 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.62 3ciqE1 LYS 6 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 3ciqE1 LYS 6 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3ciqE1 LYS 6 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 3ciqE1 ILE 7 H 0.06 0.18 0.18 -0.55 8.25 8.11 3ciqE1 ILE 7 HA 0.10 0.35 0.97 -0.75 4.18 4.85 3ciqE1 ILE 7 HB 0.06 -0.04 0.08 -0.04 1.89 1.95 3ciqE1 ILE 7 HG12 0.04 0.01 -0.24 -0.04 1.49 1.26 3ciqE1 ILE 7 HG13 0.04 -0.03 -0.43 -0.04 1.21 0.75 3ciqE1 ILE 7 HG23 0.08 -0.01 -0.25 -0.04 0.93 0.70 3ciqE1 ILE 7 HD13 0.03 0.00 -0.13 -0.04 0.88 0.75 3ciqE1 GLN 8 H 0.22 0.71 0.35 -0.55 8.47 9.20 3ciqE1 GLN 8 HA 0.17 0.16 0.94 -0.75 4.36 4.88 3ciqE1 GLN 8 HB2 0.37 -0.11 0.15 -0.04 2.15 2.52 3ciqE1 GLN 8 HB3 0.26 0.02 0.02 -0.04 2.02 2.28 3ciqE1 GLN 8 HG2 0.26 0.08 -0.12 -0.04 2.40 2.58 3ciqE1 GLN 8 HG3 0.09 -0.03 -0.04 -0.04 2.39 2.36 3ciqE1 GLN 8 HE21 0.05 -0.01 -0.11 -0.04 6.97 6.86 3ciqE1 GLN 8 HE22 0.10 -0.01 -0.24 -0.04 7.69 7.50 3ciqE1 VAL 9 H 0.22 0.24 0.11 -0.55 8.24 8.26 3ciqE1 VAL 9 HA 0.07 0.41 1.14 -0.75 4.13 4.99 3ciqE1 VAL 9 HB 0.26 0.03 0.09 -0.04 2.12 2.46 3ciqE1 VAL 9 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 3ciqE1 VAL 9 HG23 0.11 0.03 -0.20 -0.04 0.95 0.85 3ciqE1 TYR 10 H -0.21 0.54 0.26 -0.55 8.29 8.33 3ciqE1 TYR 10 HA 0.46 0.09 0.66 -0.75 4.56 5.02 3ciqE1 TYR 10 HB2 0.16 0.06 0.08 -0.04 3.06 3.32 3ciqE1 TYR 10 HB3 0.15 0.06 -0.12 -0.04 2.98 3.02 3ciqE1 TYR 10 HD2 0.06 0.09 -0.37 -0.04 7.15 6.89 3ciqE1 TYR 10 HE2 -0.01 -0.00 -0.13 -0.04 6.85 6.66 3ciqE1 SER 11 H 0.52 0.15 0.14 -0.55 8.46 8.73 3ciqE1 SER 11 HA -0.03 0.14 1.04 -0.75 4.49 4.88 3ciqE1 SER 11 HB2 0.23 0.01 0.15 -0.04 3.95 4.30 3ciqE1 SER 11 HB3 0.14 -0.07 0.07 -0.04 3.93 4.02 3ciqE1 ARG 12 H 0.11 0.61 0.34 -0.55 8.46 8.96 3ciqE1 ARG 12 HA -0.07 0.03 0.37 -0.75 4.34 3.92 3ciqE1 ARG 12 HB2 0.02 -0.02 0.12 -0.04 1.90 1.97 3ciqE1 ARG 12 HB3 0.10 -0.17 0.24 -0.04 1.80 1.92 3ciqE1 ARG 12 HG2 -0.28 -0.02 -0.04 -0.04 1.67 1.28 3ciqE1 ARG 12 HG3 -0.99 0.05 -0.17 -0.04 1.67 0.53 3ciqE1 ARG 12 HD2 -0.37 0.00 -0.03 -0.04 3.22 2.78 3ciqE1 ARG 12 HD3 -0.25 0.02 -0.01 -0.04 3.22 2.93 3ciqE1 PHE 13 H 0.22 0.04 0.02 -0.55 8.34 8.06 3ciqE1 PHE 13 HA 0.09 0.20 0.79 -0.75 4.62 4.94 3ciqE1 PHE 13 HB2 0.06 -0.01 0.03 -0.04 3.15 3.20 3ciqE1 PHE 13 HB3 0.06 0.08 0.09 -0.04 3.06 3.25 3ciqE1 PHE 13 HD2 0.06 -0.02 0.03 -0.04 7.28 7.32 3ciqE1 PHE 13 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 3ciqE1 PHE 13 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 3ciqE1 PRO 14 HA 0.20 0.01 0.50 -0.51 4.44 4.64 3ciqE1 PRO 14 HB2 0.11 0.06 -0.07 -0.04 2.28 2.33 3ciqE1 PRO 14 HB3 0.11 0.02 0.10 -0.04 2.02 2.21 3ciqE1 PRO 14 HG2 0.13 0.03 0.07 -0.04 2.03 2.21 3ciqE1 PRO 14 HG3 0.11 0.04 0.07 -0.04 2.03 2.21 3ciqE1 PRO 14 HD2 0.32 0.07 0.22 -0.04 3.68 4.25 3ciqE1 PRO 14 HD3 0.17 0.15 0.13 -0.04 3.65 4.06 3ciqE1 ALA 15 H 0.24 0.07 0.16 -0.55 8.40 8.32 3ciqE1 ALA 15 HA 0.20 0.08 0.30 -0.75 4.34 4.17 3ciqE1 ALA 15 HB3 0.45 -0.01 0.07 -0.04 1.41 1.88 3ciqE1 GLU 16 H 0.06 0.28 0.18 -0.55 8.60 8.57 3ciqE1 GLU 16 HA 0.05 0.09 0.80 -0.75 4.29 4.48 3ciqE1 GLU 16 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 3ciqE1 GLU 16 HB3 0.01 0.04 -0.04 -0.04 1.99 1.96 3ciqE1 GLU 16 HG2 0.05 0.08 -0.28 -0.04 2.34 2.14 3ciqE1 GLU 16 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 3ciqE1 ASN 17 H 0.05 0.09 0.02 -0.55 8.53 8.14 3ciqE1 ASN 17 HA 0.05 0.35 0.37 -0.75 4.76 4.78 3ciqE1 ASN 17 HB2 0.04 -0.02 0.08 -0.04 2.88 2.94 3ciqE1 ASN 17 HB3 0.04 -0.06 0.02 -0.04 2.79 2.75 3ciqE1 ASN 17 HD21 0.06 0.06 -0.12 -0.04 7.03 6.99 3ciqE1 ASN 17 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 3ciqE1 GLY 18 H 0.01 0.50 0.24 -0.55 8.43 8.63 3ciqE1 GLY 18 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 3ciqE1 GLY 18 HA3 -0.00 0.02 0.44 -0.51 4.01 3.95 3ciqE1 LYS 19 H -0.06 0.35 -0.02 -0.55 8.42 8.13 3ciqE1 LYS 19 HA -0.05 0.04 0.79 -0.75 4.32 4.35 3ciqE1 LYS 19 HB2 -0.03 0.04 -0.30 -0.04 1.87 1.54 3ciqE1 LYS 19 HB3 -0.04 0.05 0.03 -0.04 1.79 1.79 3ciqE1 LYS 19 HG2 -0.06 0.05 -0.03 -0.04 1.46 1.37 3ciqE1 LYS 19 HG3 -0.05 -0.06 0.11 -0.04 1.46 1.42 3ciqE1 LYS 19 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.56 3ciqE1 LYS 19 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 3ciqE1 LYS 19 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 3ciqE1 LYS 19 HE3 -0.02 0.10 -0.11 -0.04 2.99 2.92 3ciqE1 SER 20 H -0.07 0.08 0.12 -0.55 8.46 8.04 3ciqE1 SER 20 HA -0.19 0.05 0.32 -0.75 4.49 3.92 3ciqE1 SER 20 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 3ciqE1 SER 20 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.89 3ciqE1 ASN 21 H -0.29 0.53 0.43 -0.55 8.53 8.65 3ciqE1 ASN 21 HA 0.17 0.07 0.68 -0.75 4.76 4.92 3ciqE1 ASN 21 HB2 -0.20 0.18 -0.20 -0.04 2.88 2.62 3ciqE1 ASN 21 HB3 -0.53 -0.03 0.01 -0.04 2.79 2.21 3ciqE1 ASN 21 HD21 0.26 0.34 -0.14 -0.04 7.03 7.45 3ciqE1 ASN 21 HD22 0.08 -0.01 -0.11 -0.04 7.74 7.66 3ciqE1 PHE 22 H 0.32 0.12 0.29 -0.55 8.34 8.53 3ciqE1 PHE 22 HA 0.20 0.28 1.00 -0.75 4.62 5.35 3ciqE1 PHE 22 HB2 0.02 -0.07 0.10 -0.04 3.15 3.15 3ciqE1 PHE 22 HB3 0.04 0.05 -0.07 -0.04 3.06 3.03 3ciqE1 PHE 22 HD2 0.17 -0.05 -0.27 -0.04 7.28 7.09 3ciqE1 PHE 22 HE2 0.15 0.01 -0.10 -0.04 7.38 7.40 3ciqE1 PHE 22 HZ 0.08 0.01 -0.05 -0.04 7.32 7.33 3ciqE1 LEU 23 H 0.05 0.62 0.32 -0.55 8.37 8.82 3ciqE1 LEU 23 HA -0.29 0.15 1.02 -0.75 4.35 4.47 3ciqE1 LEU 23 HB2 -1.63 -0.03 -0.07 -0.04 1.64 -0.13 3ciqE1 LEU 23 HB3 -0.59 -0.02 0.08 -0.04 1.64 1.06 3ciqE1 LEU 23 HG -0.44 0.10 -0.32 -0.04 1.64 0.94 3ciqE1 LEU 23 HD13 -1.20 0.01 -0.18 -0.04 0.93 -0.48 3ciqE1 LEU 23 HD23 -0.71 -0.02 -0.17 -0.04 0.89 -0.05 3ciqE1 ASN 24 H -0.31 0.79 0.38 -0.55 8.53 8.85 3ciqE1 ASN 24 HA -0.04 0.25 1.03 -0.75 4.76 5.25 3ciqE1 ASN 24 HB2 -1.01 0.09 0.09 -0.04 2.88 2.01 3ciqE1 ASN 24 HB3 -0.46 -0.02 -0.06 -0.04 2.79 2.20 3ciqE1 ASN 24 HD21 -0.10 -0.04 -0.15 -0.04 7.03 6.70 3ciqE1 ASN 24 HD22 -0.30 0.07 -0.29 -0.04 7.74 7.18 3ciqE1 CYS 25 H 0.06 0.91 0.39 -0.55 8.50 9.31 3ciqE1 CYS 25 HA 0.03 0.36 0.90 -0.75 4.58 5.12 3ciqE1 CYS 25 HB2 0.00 -0.01 -0.05 -0.04 2.97 2.87 3ciqE1 CYS 25 HB3 0.09 -0.06 0.14 -0.04 2.97 3.10 3ciqE1 TYR 26 H 0.22 0.64 0.27 -0.55 8.29 8.87 3ciqE1 TYR 26 HA 0.15 0.20 1.05 -0.75 4.56 5.21 3ciqE1 TYR 26 HB2 0.17 -0.03 0.05 -0.04 3.06 3.21 3ciqE1 TYR 26 HB3 0.17 -0.06 0.20 -0.04 2.98 3.25 3ciqE1 TYR 26 HD2 0.10 -0.03 -0.14 -0.04 7.15 7.04 3ciqE1 TYR 26 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.71 3ciqE1 VAL 27 H -0.13 0.70 0.39 -0.55 8.24 8.65 3ciqE1 VAL 27 HA 0.02 0.36 1.04 -0.75 4.13 4.79 3ciqE1 VAL 27 HB 0.15 -0.04 0.01 -0.04 2.12 2.20 3ciqE1 VAL 27 HG13 0.11 0.00 -0.21 -0.04 0.97 0.82 3ciqE1 VAL 27 HG23 0.08 0.01 -0.26 -0.04 0.95 0.73 3ciqE1 SER 28 H -0.09 0.55 0.35 -0.55 8.46 8.72 3ciqE1 SER 28 HA -0.53 0.27 0.79 -0.75 4.49 4.27 3ciqE1 SER 28 HB2 -0.22 0.05 0.23 -0.04 3.95 3.97 3ciqE1 SER 28 HB3 -0.08 -0.06 0.06 -0.04 3.93 3.81 3ciqE1 GLY 29 H -0.98 0.53 0.34 -0.55 8.43 7.78 3ciqE1 GLY 29 HA2 -0.36 0.03 0.31 -0.51 4.01 3.48 3ciqE1 GLY 29 HA3 -0.39 0.11 0.50 -0.51 4.01 3.72 3ciqE1 PHE 30 H 0.16 0.29 0.12 -0.55 8.34 8.36 3ciqE1 PHE 30 HA 0.10 0.17 1.09 -0.75 4.62 5.22 3ciqE1 PHE 30 HB2 0.07 -0.11 0.07 -0.04 3.15 3.14 3ciqE1 PHE 30 HB3 -0.30 0.18 0.00 -0.04 3.06 2.90 3ciqE1 PHE 30 HD2 -0.05 0.05 -0.11 -0.04 7.28 7.13 3ciqE1 PHE 30 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 3ciqE1 PHE 30 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.22 3ciqE1 HIS 31 H 0.22 0.64 0.27 -0.55 8.41 8.99 3ciqE1 HIS 31 HA 0.18 0.07 0.46 -0.75 4.63 4.58 3ciqE1 HIS 31 HB2 0.25 0.08 0.19 -0.04 3.26 3.74 3ciqE1 HIS 31 HB3 0.05 -0.07 0.14 -0.04 3.20 3.28 3ciqE1 HIS 31 HD2 0.19 -0.04 0.03 -0.04 6.97 7.11 3ciqE1 HIS 31 HE1 0.16 0.08 0.07 -0.04 7.75 8.01 3ciqE1 PRO 32 HA -0.44 0.14 0.20 -0.51 4.44 3.82 3ciqE1 PRO 32 HB2 -0.50 -0.01 0.08 -0.04 2.28 1.81 3ciqE1 PRO 32 HB3 -1.98 0.03 -0.07 -0.04 2.02 -0.04 3ciqE1 PRO 32 HG2 -0.18 0.00 -0.09 -0.04 2.03 1.73 3ciqE1 PRO 32 HG3 0.06 0.06 -0.07 -0.04 2.03 2.04 3ciqE1 PRO 32 HD2 0.02 0.09 0.13 -0.04 3.68 3.88 3ciqE1 PRO 32 HD3 0.36 0.23 0.09 -0.04 3.65 4.29 3ciqE1 SER 33 H -0.06 0.23 -0.91 -0.55 8.46 7.17 3ciqE1 SER 33 HA -0.20 -0.03 0.28 -0.75 4.49 3.79 3ciqE1 SER 33 HB2 -0.16 0.01 0.03 -0.04 3.95 3.79 3ciqE1 SER 33 HB3 -0.17 -0.00 0.05 -0.04 3.93 3.77 3ciqE1 ASP 34 H -0.15 0.10 0.26 -0.55 8.40 8.07 3ciqE1 ASP 34 HA -0.10 0.01 0.35 -0.75 4.63 4.14 3ciqE1 ASP 34 HB2 -0.11 0.09 -0.25 -0.04 2.71 2.40 3ciqE1 ASP 34 HB3 -0.08 -0.00 0.16 -0.04 2.70 2.74 3ciqE1 ILE 35 H -0.10 0.35 -0.38 -0.55 8.25 7.57 3ciqE1 ILE 35 HA 0.01 0.12 0.41 -0.75 4.18 3.96 3ciqE1 ILE 35 HB 0.07 -0.03 -0.07 -0.04 1.89 1.83 3ciqE1 ILE 35 HG12 0.06 -0.06 -0.29 -0.04 1.49 1.16 3ciqE1 ILE 35 HG13 0.17 0.23 -0.00 -0.04 1.21 1.57 3ciqE1 ILE 35 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 3ciqE1 ILE 35 HD13 0.26 -0.02 -0.18 -0.04 0.88 0.90 3ciqE1 GLU 36 H -0.01 0.40 0.29 -0.55 8.60 8.74 3ciqE1 GLU 36 HA -0.07 0.16 0.97 -0.75 4.29 4.59 3ciqE1 GLU 36 HB2 -0.04 -0.04 0.20 -0.04 2.09 2.16 3ciqE1 GLU 36 HB3 -0.06 -0.03 -0.02 -0.04 1.99 1.84 3ciqE1 GLU 36 HG2 -0.04 0.00 0.01 -0.04 2.34 2.26 3ciqE1 GLU 36 HG3 -0.05 0.23 -0.07 -0.04 2.34 2.42 3ciqE1 VAL 37 H -0.26 0.25 0.12 -0.55 8.24 7.80 3ciqE1 VAL 37 HA -0.21 0.31 1.06 -0.75 4.13 4.54 3ciqE1 VAL 37 HB -1.64 -0.02 0.03 -0.04 2.12 0.45 3ciqE1 VAL 37 HG13 -0.39 -0.00 -0.18 -0.04 0.97 0.35 3ciqE1 VAL 37 HG23 -0.13 -0.00 -0.25 -0.04 0.95 0.53 3ciqE1 ASP 38 H -0.15 0.77 0.36 -0.55 8.40 8.83 3ciqE1 ASP 38 HA -0.13 0.19 0.89 -0.75 4.63 4.83 3ciqE1 ASP 38 HB2 -0.06 -0.03 -0.01 -0.04 2.71 2.57 3ciqE1 ASP 38 HB3 -0.05 0.00 -0.04 -0.04 2.70 2.57 3ciqE1 LEU 39 H -0.05 0.23 0.17 -0.55 8.37 8.18 3ciqE1 LEU 39 HA -0.03 0.28 1.04 -0.75 4.35 4.89 3ciqE1 LEU 39 HB2 -0.03 -0.04 0.06 -0.04 1.64 1.60 3ciqE1 LEU 39 HB3 -0.05 0.02 -0.04 -0.04 1.64 1.53 3ciqE1 LEU 39 HG -0.02 -0.03 -0.22 -0.04 1.64 1.33 3ciqE1 LEU 39 HD13 -0.04 0.01 -0.22 -0.04 0.93 0.63 3ciqE1 LEU 39 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.69 3ciqE1 LEU 40 H 0.01 0.72 0.25 -0.55 8.37 8.80 3ciqE1 LEU 40 HA -0.01 0.25 0.70 -0.75 4.35 4.54 3ciqE1 LEU 40 HB2 0.00 -0.10 -0.13 -0.04 1.64 1.37 3ciqE1 LEU 40 HB3 -0.02 -0.05 -0.52 -0.04 1.64 1.02 3ciqE1 LEU 40 HG -0.01 -0.04 -0.45 -0.04 1.64 1.10 3ciqE1 LEU 40 HD13 -0.00 0.00 -0.24 -0.04 0.93 0.64 3ciqE1 LEU 40 HD23 -0.02 0.09 -0.38 -0.04 0.89 0.54 3ciqE1 LYS 41 H -0.03 0.93 0.11 -0.55 8.42 8.88 3ciqE1 LYS 41 HA -0.41 0.16 0.85 -0.75 4.32 4.16 3ciqE1 LYS 41 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.77 3ciqE1 LYS 41 HB3 -0.04 0.06 0.11 -0.04 1.79 1.88 3ciqE1 LYS 41 HG2 -0.17 0.00 -0.19 -0.04 1.46 1.06 3ciqE1 LYS 41 HG3 -0.62 -0.03 -0.08 -0.04 1.46 0.68 3ciqE1 LYS 41 HD2 0.19 -0.01 -0.06 -0.04 1.69 1.77 3ciqE1 LYS 41 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 3ciqE1 LYS 41 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 3ciqE1 LYS 41 HE3 0.09 -0.04 -0.05 -0.04 2.99 2.95 3ciqE1 ASN 42 H -0.20 0.82 0.20 -0.55 8.53 8.80 3ciqE1 ASN 42 HA -0.07 0.05 0.36 -0.75 4.76 4.34 3ciqE1 ASN 42 HB2 -0.06 0.15 0.21 -0.04 2.88 3.14 3ciqE1 ASN 42 HB3 -0.04 0.02 0.20 -0.04 2.79 2.92 3ciqE1 ASN 42 HD21 -0.09 -0.06 -0.08 -0.04 7.03 6.76 3ciqE1 ASN 42 HD22 -0.07 0.11 -0.15 -0.04 7.74 7.59 3ciqE1 GLY 43 H -0.04 0.12 -0.27 -0.55 8.43 7.69 3ciqE1 GLY 43 HA2 -0.01 -0.00 0.19 -0.51 4.01 3.68 3ciqE1 GLY 43 HA3 -0.02 0.14 0.44 -0.51 4.01 4.07 3ciqE1 GLU 44 H -0.03 0.35 -0.97 -0.55 8.60 7.40 3ciqE1 GLU 44 HA -0.01 0.06 0.51 -0.75 4.29 4.09 3ciqE1 GLU 44 HB2 -0.02 0.11 0.07 -0.04 2.09 2.21 3ciqE1 GLU 44 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 3ciqE1 GLU 44 HG2 -0.02 0.18 0.02 -0.04 2.34 2.48 3ciqE1 GLU 44 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 3ciqE1 ARG 45 H -0.01 0.11 0.13 -0.55 8.46 8.13 3ciqE1 ARG 45 HA -0.01 0.10 0.38 -0.75 4.34 4.05 3ciqE1 ARG 45 HB2 -0.02 0.00 0.04 -0.04 1.90 1.89 3ciqE1 ARG 45 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.80 3ciqE1 ARG 45 HG2 -0.01 0.04 -0.46 -0.04 1.67 1.20 3ciqE1 ARG 45 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 3ciqE1 ARG 45 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3ciqE1 ARG 45 HD3 -0.01 -0.06 -0.07 -0.04 3.22 3.04 3ciqE1 ILE 46 H -0.00 0.78 0.39 -0.55 8.25 8.86 3ciqE1 ILE 46 HA 0.01 0.06 0.75 -0.75 4.18 4.24 3ciqE1 ILE 46 HB 0.00 0.01 0.04 -0.04 1.89 1.90 3ciqE1 ILE 46 HG12 0.07 -0.02 -0.11 -0.04 1.49 1.39 3ciqE1 ILE 46 HG13 0.03 0.00 -0.16 -0.04 1.21 1.04 3ciqE1 ILE 46 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.65 3ciqE1 ILE 46 HD13 0.08 -0.03 -0.41 -0.04 0.88 0.48 3ciqE1 GLU 47 H 0.01 0.09 0.11 -0.55 8.60 8.26 3ciqE1 GLU 47 HA 0.01 0.13 0.34 -0.75 4.29 4.02 3ciqE1 GLU 47 HB2 0.01 -0.09 0.21 -0.04 2.09 2.18 3ciqE1 GLU 47 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 3ciqE1 GLU 47 HG2 0.00 0.04 -0.04 -0.04 2.34 2.31 3ciqE1 GLU 47 HG3 0.01 0.02 0.07 -0.04 2.34 2.39 3ciqE1 LYS 48 H 0.01 0.06 0.05 -0.55 8.42 7.99 3ciqE1 LYS 48 HA 0.01 0.18 0.40 -0.75 4.32 4.15 3ciqE1 LYS 48 HB2 0.01 -0.05 0.20 -0.04 1.87 1.99 3ciqE1 LYS 48 HB3 0.00 0.03 0.19 -0.04 1.79 1.97 3ciqE1 LYS 48 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 3ciqE1 LYS 48 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 3ciqE1 LYS 48 HD2 0.01 -0.02 0.06 -0.04 1.69 1.69 3ciqE1 LYS 48 HD3 0.01 0.01 0.04 -0.04 1.68 1.71 3ciqE1 LYS 48 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3ciqE1 LYS 48 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 3ciqE1 VAL 49 H 0.02 0.66 0.14 -0.55 8.24 8.50 3ciqE1 VAL 49 HA -0.02 0.07 0.77 -0.75 4.13 4.19 3ciqE1 VAL 49 HB 0.11 0.02 0.02 -0.04 2.12 2.23 3ciqE1 VAL 49 HG13 0.01 -0.06 -0.12 -0.04 0.97 0.76 3ciqE1 VAL 49 HG23 0.07 0.07 0.11 -0.04 0.95 1.16 3ciqE1 GLU 50 H -0.24 0.73 0.46 -0.55 8.60 9.00 3ciqE1 GLU 50 HA -0.16 0.19 0.98 -0.75 4.29 4.55 3ciqE1 GLU 50 HB2 -1.07 -0.01 0.08 -0.04 2.09 1.04 3ciqE1 GLU 50 HB3 -0.46 -0.01 0.11 -0.04 1.99 1.58 3ciqE1 GLU 50 HG2 -0.11 0.11 -0.22 -0.04 2.34 2.07 3ciqE1 GLU 50 HG3 -0.11 0.02 -0.10 -0.04 2.34 2.11 3ciqE1 HIS 51 H -0.48 0.24 0.25 -0.55 8.41 7.88 3ciqE1 HIS 51 HA -0.37 0.25 1.08 -0.75 4.63 4.84 3ciqE1 HIS 51 HB2 -0.81 0.05 0.10 -0.04 3.26 2.56 3ciqE1 HIS 51 HB3 -1.45 -0.04 -0.10 -0.04 3.20 1.57 3ciqE1 HIS 51 HD2 -0.17 -0.01 -0.03 -0.04 6.97 6.70 3ciqE1 HIS 51 HE1 -0.06 -0.06 -0.01 -0.04 7.75 7.58 3ciqE1 SER 52 H 0.05 0.53 0.36 -0.55 8.46 8.85 3ciqE1 SER 52 HA 0.01 0.04 0.67 -0.75 4.49 4.46 3ciqE1 SER 52 HB2 0.05 -0.03 0.23 -0.04 3.95 4.15 3ciqE1 SER 52 HB3 0.10 -0.03 0.19 -0.04 3.93 4.15 3ciqE1 ASP 53 H -0.00 0.05 0.17 -0.55 8.40 8.06 3ciqE1 ASP 53 HA 0.05 0.10 0.66 -0.75 4.63 4.69 3ciqE1 ASP 53 HB2 0.00 -0.04 0.06 -0.04 2.71 2.69 3ciqE1 ASP 53 HB3 0.02 0.08 0.06 -0.04 2.70 2.82 3ciqE1 LEU 54 H 0.06 0.11 0.15 -0.55 8.37 8.15 3ciqE1 LEU 54 HA -0.00 0.19 0.81 -0.75 4.35 4.59 3ciqE1 LEU 54 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 3ciqE1 LEU 54 HB3 0.08 -0.06 0.14 -0.04 1.64 1.76 3ciqE1 LEU 54 HG 0.13 0.15 -0.21 -0.04 1.64 1.67 3ciqE1 LEU 54 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.74 3ciqE1 LEU 54 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.82 3ciqE1 SER 55 H -0.29 0.63 0.39 -0.55 8.46 8.64 3ciqE1 SER 55 HA -0.13 0.13 0.91 -0.75 4.49 4.64 3ciqE1 SER 55 HB2 -1.75 -0.04 0.12 -0.04 3.95 2.24 3ciqE1 SER 55 HB3 -0.42 -0.00 0.04 -0.04 3.93 3.50 3ciqE1 PHE 56 H -0.35 0.26 0.24 -0.55 8.34 7.93 3ciqE1 PHE 56 HA -0.08 0.28 0.89 -0.75 4.62 4.96 3ciqE1 PHE 56 HB2 -0.40 0.04 0.08 -0.04 3.15 2.82 3ciqE1 PHE 56 HB3 -0.09 0.01 -0.27 -0.04 3.06 2.67 3ciqE1 PHE 56 HD2 -0.77 0.10 -0.17 -0.04 7.28 6.40 3ciqE1 PHE 56 HE2 -0.39 0.00 -0.05 -0.04 7.38 6.91 3ciqE1 PHE 56 HZ -0.15 -0.01 -0.02 -0.04 7.32 7.09 3ciqE1 SER 57 H -0.02 0.43 0.28 -0.55 8.46 8.60 3ciqE1 SER 57 HA -0.29 0.24 0.90 -0.75 4.49 4.59 3ciqE1 SER 57 HB2 -0.06 -0.08 0.19 -0.04 3.95 3.96 3ciqE1 SER 57 HB3 -0.07 0.08 0.01 -0.04 3.93 3.91 3ciqE1 LYS 58 H -0.09 0.17 0.17 -0.55 8.42 8.12 3ciqE1 LYS 58 HA -0.07 0.10 0.33 -0.75 4.32 3.93 3ciqE1 LYS 58 HB2 -0.02 -0.02 0.20 -0.04 1.87 1.98 3ciqE1 LYS 58 HB3 0.03 0.03 0.03 -0.04 1.79 1.85 3ciqE1 LYS 58 HG2 0.04 0.04 0.03 -0.04 1.46 1.54 3ciqE1 LYS 58 HG3 -0.00 0.01 0.09 -0.04 1.46 1.52 3ciqE1 LYS 58 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 3ciqE1 LYS 58 HD3 0.02 0.02 0.01 -0.04 1.68 1.70 3ciqE1 LYS 58 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 3ciqE1 LYS 58 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.98 3ciqE1 ASP 59 H 0.06 0.01 -0.23 -0.55 8.40 7.69 3ciqE1 ASP 59 HA 0.20 0.20 0.58 -0.75 4.63 4.86 3ciqE1 ASP 59 HB2 0.20 0.08 0.15 -0.04 2.71 3.11 3ciqE1 ASP 59 HB3 0.13 0.00 0.07 -0.04 2.70 2.86 3ciqE1 TRP 60 H 0.01 0.65 -0.27 -0.55 7.97 7.82 3ciqE1 TRP 60 HA 0.22 0.10 0.34 -0.75 4.62 4.53 3ciqE1 TRP 60 HB2 0.15 0.17 -0.15 -0.04 3.23 3.36 3ciqE1 TRP 60 HB3 0.11 -0.15 0.31 -0.04 3.23 3.45 3ciqE1 TRP 60 HD1 0.12 0.06 -0.06 -0.04 7.22 7.30 3ciqE1 TRP 60 HE1 0.03 -0.02 -0.01 -0.04 10.20 10.16 3ciqE1 TRP 60 HE3 -0.08 -0.04 -0.01 -0.04 7.59 7.42 3ciqE1 TRP 60 HZ2 -0.32 -0.01 -0.02 -0.04 7.44 7.05 3ciqE1 TRP 60 HZ3 -0.54 -0.00 -0.08 -0.04 7.13 6.47 3ciqE1 TRP 60 HH2 -0.81 -0.00 -0.04 -0.04 7.19 6.30 3ciqE1 SER 61 H 0.16 -0.07 -0.24 -0.55 8.46 7.76 3ciqE1 SER 61 HA -0.22 0.24 0.96 -0.75 4.49 4.72 3ciqE1 SER 61 HB2 -0.51 0.09 0.09 -0.04 3.95 3.58 3ciqE1 SER 61 HB3 -0.36 0.01 0.07 -0.04 3.93 3.60 3ciqE1 PHE 62 H -0.39 0.61 0.35 -0.55 8.34 8.36 3ciqE1 PHE 62 HA 0.04 0.24 1.10 -0.75 4.62 5.25 3ciqE1 PHE 62 HB2 0.07 0.12 0.04 -0.04 3.15 3.34 3ciqE1 PHE 62 HB3 0.19 -0.03 -0.31 -0.04 3.06 2.86 3ciqE1 PHE 62 HD2 0.05 0.05 -0.36 -0.04 7.28 6.99 3ciqE1 PHE 62 HE2 0.04 0.10 -0.60 -0.04 7.38 6.89 3ciqE1 PHE 62 HZ -0.02 0.04 -0.34 -0.04 7.32 6.96 3ciqE1 TYR 63 H -0.06 0.61 0.39 -0.55 8.29 8.67 3ciqE1 TYR 63 HA -0.18 0.34 0.63 -0.75 4.56 4.60 3ciqE1 TYR 63 HB2 -0.47 -0.01 0.14 -0.04 3.06 2.68 3ciqE1 TYR 63 HB3 -0.11 0.01 0.08 -0.04 2.98 2.92 3ciqE1 TYR 63 HD2 0.03 -0.01 -0.21 -0.04 7.15 6.92 3ciqE1 TYR 63 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.76 3ciqE1 LEU 64 H -0.23 0.36 0.28 -0.55 8.37 8.23 3ciqE1 LEU 64 HA 0.02 0.13 0.79 -0.75 4.35 4.53 3ciqE1 LEU 64 HB2 0.13 0.05 -0.34 -0.04 1.64 1.44 3ciqE1 LEU 64 HB3 0.20 0.04 -0.10 -0.04 1.64 1.74 3ciqE1 LEU 64 HG 0.15 -0.02 -0.31 -0.04 1.64 1.43 3ciqE1 LEU 64 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 3ciqE1 LEU 64 HD23 0.26 -0.00 -0.15 -0.04 0.89 0.96 3ciqE1 LEU 65 H 0.07 0.20 0.21 -0.55 8.37 8.30 3ciqE1 LEU 65 HA 0.17 0.32 1.23 -0.75 4.35 5.32 3ciqE1 LEU 65 HB2 0.27 -0.01 -0.03 -0.04 1.64 1.83 3ciqE1 LEU 65 HB3 0.16 -0.08 0.15 -0.04 1.64 1.84 3ciqE1 LEU 65 HG 0.25 0.05 -0.36 -0.04 1.64 1.53 3ciqE1 LEU 65 HD13 0.17 0.02 -0.15 -0.04 0.93 0.93 3ciqE1 LEU 65 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 3ciqE1 TYR 66 H 0.29 0.80 0.41 -0.55 8.29 9.25 3ciqE1 TYR 66 HA 0.07 0.30 1.17 -0.75 4.56 5.35 3ciqE1 TYR 66 HB2 0.03 0.02 0.16 -0.04 3.06 3.23 3ciqE1 TYR 66 HB3 -0.00 -0.01 -0.03 -0.04 2.98 2.89 3ciqE1 TYR 66 HD2 0.01 -0.01 -0.15 -0.04 7.15 6.95 3ciqE1 TYR 66 HE2 -0.07 0.01 -0.10 -0.04 6.85 6.65 3ciqE1 TYR 67 H -0.18 0.84 0.42 -0.55 8.29 8.82 3ciqE1 TYR 67 HA 0.03 0.41 0.94 -0.75 4.56 5.18 3ciqE1 TYR 67 HB2 0.13 -0.05 -0.02 -0.04 3.06 3.08 3ciqE1 TYR 67 HB3 0.01 -0.00 -0.24 -0.04 2.98 2.71 3ciqE1 TYR 67 HD2 0.14 -0.03 -0.34 -0.04 7.15 6.88 3ciqE1 TYR 67 HE2 -0.01 -0.01 -0.21 -0.04 6.85 6.59 3ciqE1 THR 68 H 0.18 0.38 0.32 -0.55 8.28 8.62 3ciqE1 THR 68 HA 0.10 0.13 0.66 -0.75 4.39 4.53 3ciqE1 THR 68 HB -0.01 0.01 -0.13 -0.04 4.32 4.15 3ciqE1 THR 68 HG23 -0.11 -0.01 -0.20 -0.04 1.22 0.87 3ciqE1 GLU 69 H -0.11 0.18 0.18 -0.55 8.60 8.31 3ciqE1 GLU 69 HA -0.90 0.20 0.96 -0.75 4.29 3.80 3ciqE1 GLU 69 HB2 -0.80 -0.03 0.14 -0.04 2.09 1.36 3ciqE1 GLU 69 HB3 -0.26 -0.02 0.15 -0.04 1.99 1.82 3ciqE1 GLU 69 HG2 -0.32 -0.03 -0.07 -0.04 2.34 1.88 3ciqE1 GLU 69 HG3 -0.87 0.14 0.10 -0.04 2.34 1.66 3ciqE1 PHE 70 H -0.10 0.66 0.32 -0.55 8.34 8.67 3ciqE1 PHE 70 HA -0.14 0.11 0.60 -0.75 4.62 4.45 3ciqE1 PHE 70 HB2 -0.17 -0.02 -0.04 -0.04 3.15 2.87 3ciqE1 PHE 70 HB3 -0.25 0.04 -0.38 -0.04 3.06 2.42 3ciqE1 PHE 70 HD2 -0.45 0.01 -0.29 -0.04 7.28 6.51 3ciqE1 PHE 70 HE2 -0.48 0.03 -0.38 -0.04 7.38 6.51 3ciqE1 PHE 70 HZ -0.92 0.02 -0.14 -0.04 7.32 6.24 3ciqE1 THR 71 H -0.03 0.18 0.03 -0.55 8.28 7.91 3ciqE1 THR 71 HA -0.43 0.35 0.84 -0.75 4.39 4.39 3ciqE1 THR 71 HB -0.12 -0.02 -0.16 -0.04 4.32 3.98 3ciqE1 THR 71 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 3ciqE1 PRO 72 HA 0.32 -0.00 0.39 -0.51 4.44 4.64 3ciqE1 PRO 72 HB2 0.26 0.06 -0.16 -0.04 2.28 2.40 3ciqE1 PRO 72 HB3 0.33 0.03 -0.01 -0.04 2.02 2.33 3ciqE1 PRO 72 HG2 -0.07 0.16 -0.03 -0.04 2.03 2.04 3ciqE1 PRO 72 HG3 -0.13 -0.00 -0.01 -0.04 2.03 1.85 3ciqE1 PRO 72 HD2 -0.46 0.40 0.22 -0.04 3.68 3.80 3ciqE1 PRO 72 HD3 -1.63 0.09 -0.10 -0.04 3.65 1.97 3ciqE1 THR 73 H 0.32 0.13 0.18 -0.55 8.28 8.36 3ciqE1 THR 73 HA 0.10 0.16 0.86 -0.75 4.39 4.76 3ciqE1 THR 73 HB 0.08 -0.16 0.24 -0.04 4.32 4.44 3ciqE1 THR 73 HG23 0.07 0.07 -0.05 -0.04 1.22 1.27 3ciqE1 GLU 74 H 0.08 0.11 0.17 -0.55 8.60 8.41 3ciqE1 GLU 74 HA 0.08 0.18 0.50 -0.75 4.29 4.30 3ciqE1 GLU 74 HB2 0.04 -0.04 0.11 -0.04 2.09 2.17 3ciqE1 GLU 74 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 3ciqE1 GLU 74 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 3ciqE1 GLU 74 HG3 0.05 -0.07 0.08 -0.04 2.34 2.35 3ciqE1 LYS 75 H 0.07 -0.07 -0.00 -0.55 8.42 7.86 3ciqE1 LYS 75 HA 0.04 0.21 0.50 -0.75 4.32 4.32 3ciqE1 LYS 75 HB2 0.04 -0.06 0.08 -0.04 1.87 1.89 3ciqE1 LYS 75 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 3ciqE1 LYS 75 HG2 0.02 0.07 -0.04 -0.04 1.46 1.47 3ciqE1 LYS 75 HG3 0.03 -0.09 -0.03 -0.04 1.46 1.34 3ciqE1 LYS 75 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 3ciqE1 LYS 75 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 3ciqE1 LYS 75 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3ciqE1 LYS 75 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3ciqE1 ASP 76 H 0.10 -0.10 -0.12 -0.55 8.40 7.74 3ciqE1 ASP 76 HA -0.04 0.04 0.36 -0.75 4.63 4.23 3ciqE1 ASP 76 HB2 0.23 -0.08 0.05 -0.04 2.71 2.88 3ciqE1 ASP 76 HB3 -0.25 0.04 -0.08 -0.04 2.70 2.37 3ciqE1 GLU 77 H -0.12 0.10 0.21 -0.55 8.60 8.25 3ciqE1 GLU 77 HA 0.15 0.23 0.97 -0.75 4.29 4.89 3ciqE1 GLU 77 HB2 -0.02 -0.08 0.16 -0.04 2.09 2.12 3ciqE1 GLU 77 HB3 0.04 0.02 -0.01 -0.04 1.99 2.00 3ciqE1 GLU 77 HG2 0.06 0.04 0.03 -0.04 2.34 2.42 3ciqE1 GLU 77 HG3 0.04 0.16 -0.19 -0.04 2.34 2.31 3ciqE1 TYR 78 H 0.45 0.24 0.19 -0.55 8.29 8.62 3ciqE1 TYR 78 HA 0.03 0.38 1.04 -0.75 4.56 5.25 3ciqE1 TYR 78 HB2 0.15 -0.02 0.04 -0.04 3.06 3.19 3ciqE1 TYR 78 HB3 -0.21 0.04 -0.02 -0.04 2.98 2.75 3ciqE1 TYR 78 HD2 0.07 0.10 -0.15 -0.04 7.15 7.14 3ciqE1 TYR 78 HE2 0.13 -0.02 -0.14 -0.04 6.85 6.77 3ciqE1 ALA 79 H 0.10 0.47 0.33 -0.55 8.40 8.76 3ciqE1 ALA 79 HA 0.14 0.18 0.74 -0.75 4.34 4.65 3ciqE1 ALA 79 HB3 0.06 -0.00 -0.22 -0.04 1.41 1.21 3ciqE1 CYS 80 H 0.06 0.70 0.28 -0.55 8.50 8.99 3ciqE1 CYS 80 HA -0.01 0.23 1.09 -0.75 4.58 5.13 3ciqE1 CYS 80 HB2 0.01 -0.02 -0.04 -0.04 2.97 2.89 3ciqE1 CYS 80 HB3 0.04 -0.02 0.09 -0.04 2.97 3.03 3ciqE1 ARG 81 H -0.04 0.80 0.31 -0.55 8.46 8.97 3ciqE1 ARG 81 HA -0.00 0.39 1.03 -0.75 4.34 5.00 3ciqE1 ARG 81 HB2 -0.01 -0.06 -0.17 -0.04 1.90 1.62 3ciqE1 ARG 81 HB3 -0.03 -0.06 0.00 -0.04 1.80 1.67 3ciqE1 ARG 81 HG2 -0.02 0.00 -0.38 -0.04 1.67 1.23 3ciqE1 ARG 81 HG3 -0.00 0.05 -0.30 -0.04 1.67 1.37 3ciqE1 ARG 81 HD2 -0.01 0.01 -0.15 -0.04 3.22 3.03 3ciqE1 ARG 81 HD3 -0.01 -0.01 -0.15 -0.04 3.22 3.01 3ciqE1 VAL 82 H 0.00 0.62 0.26 -0.55 8.24 8.57 3ciqE1 VAL 82 HA -0.04 0.28 1.07 -0.75 4.13 4.69 3ciqE1 VAL 82 HB 0.02 0.01 0.07 -0.04 2.12 2.17 3ciqE1 VAL 82 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.71 3ciqE1 VAL 82 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.60 3ciqE1 ASN 83 H -0.01 0.74 0.31 -0.55 8.53 9.03 3ciqE1 ASN 83 HA 0.04 0.12 0.97 -0.75 4.76 5.14 3ciqE1 ASN 83 HB2 -0.01 0.06 0.15 -0.04 2.88 3.04 3ciqE1 ASN 83 HB3 -0.00 0.02 -0.04 -0.04 2.79 2.73 3ciqE1 ASN 83 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.94 3ciqE1 ASN 83 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 3ciqE1 HIS 84 H 0.10 0.37 0.17 -0.55 8.41 8.50 3ciqE1 HIS 84 HA 0.01 0.18 0.70 -0.75 4.63 4.77 3ciqE1 HIS 84 HB2 0.06 0.04 -0.32 -0.04 3.26 3.00 3ciqE1 HIS 84 HB3 0.06 -0.08 -0.02 -0.04 3.20 3.11 3ciqE1 HIS 84 HD2 0.07 -0.03 -0.03 -0.04 6.97 6.93 3ciqE1 HIS 84 HE1 0.17 0.06 0.12 -0.04 7.75 8.06 3ciqE1 VAL 85 H -0.52 0.24 0.14 -0.55 8.24 7.54 3ciqE1 VAL 85 HA -0.05 0.15 0.38 -0.75 4.13 3.86 3ciqE1 VAL 85 HB -0.07 0.02 0.03 -0.04 2.12 2.06 3ciqE1 VAL 85 HG13 -0.12 0.01 0.03 -0.04 0.97 0.84 3ciqE1 VAL 85 HG23 -0.27 0.01 0.05 -0.04 0.95 0.70 3ciqE1 THR 86 H 0.39 0.03 -0.27 -0.55 8.28 7.89 3ciqE1 THR 86 HA 0.10 0.12 0.52 -0.75 4.39 4.38 3ciqE1 THR 86 HB 0.13 -0.01 -0.07 -0.04 4.32 4.32 3ciqE1 THR 86 HG23 0.27 0.01 -0.06 -0.04 1.22 1.39 3ciqE1 LEU 87 H 0.14 0.29 -0.38 -0.55 8.37 7.88 3ciqE1 LEU 87 HA 0.06 0.07 0.87 -0.75 4.35 4.59 3ciqE1 LEU 87 HB2 0.09 -0.05 0.15 -0.04 1.64 1.80 3ciqE1 LEU 87 HB3 0.05 0.23 0.03 -0.04 1.64 1.90 3ciqE1 LEU 87 HG 0.08 -0.09 -0.11 -0.04 1.64 1.48 3ciqE1 LEU 87 HD13 0.07 -0.02 0.05 -0.04 0.93 0.99 3ciqE1 LEU 87 HD23 0.04 0.02 0.05 -0.04 0.89 0.97 3ciqE1 SER 88 H 0.03 0.12 0.16 -0.55 8.46 8.22 3ciqE1 SER 88 HA 0.01 0.15 0.60 -0.75 4.49 4.50 3ciqE1 SER 88 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 3ciqE1 SER 88 HB3 0.02 0.03 0.08 -0.04 3.93 4.01 3ciqE1 GLN 89 H 0.02 0.08 -0.01 -0.55 8.47 8.01 3ciqE1 GLN 89 HA 0.01 0.23 0.78 -0.75 4.36 4.62 3ciqE1 GLN 89 HB2 0.02 -0.07 0.01 -0.04 2.15 2.07 3ciqE1 GLN 89 HB3 0.01 0.09 -0.02 -0.04 2.02 2.07 3ciqE1 GLN 89 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 3ciqE1 GLN 89 HG3 0.01 -0.08 -0.35 -0.04 2.39 1.93 3ciqE1 GLN 89 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3ciqE1 GLN 89 HE22 0.01 0.01 -0.05 -0.04 7.69 7.61 3ciqE1 PRO 90 HA 0.02 0.17 0.58 -0.51 4.44 4.70 3ciqE1 PRO 90 HB2 0.00 -0.01 -0.13 -0.04 2.28 2.10 3ciqE1 PRO 90 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 3ciqE1 PRO 90 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 3ciqE1 PRO 90 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 3ciqE1 PRO 90 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 3ciqE1 PRO 90 HD3 0.01 0.17 0.08 -0.04 3.65 3.86 3ciqE1 LYS 91 H 0.03 0.48 0.38 -0.55 8.42 8.75 3ciqE1 LYS 91 HA 0.02 0.06 0.62 -0.75 4.32 4.28 3ciqE1 LYS 91 HB2 0.03 0.04 0.19 -0.04 1.87 2.09 3ciqE1 LYS 91 HB3 0.03 -0.04 0.14 -0.04 1.79 1.88 3ciqE1 LYS 91 HG2 0.03 0.01 -0.11 -0.04 1.46 1.34 3ciqE1 LYS 91 HG3 0.03 -0.01 0.06 -0.04 1.46 1.49 3ciqE1 LYS 91 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 3ciqE1 LYS 91 HD3 0.03 -0.01 0.04 -0.04 1.68 1.69 3ciqE1 LYS 91 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 3ciqE1 LYS 91 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.90 3ciqE1 ILE 92 H 0.02 0.19 0.21 -0.55 8.25 8.12 3ciqE1 ILE 92 HA 0.02 0.31 0.98 -0.75 4.18 4.73 3ciqE1 ILE 92 HB 0.02 -0.03 0.09 -0.04 1.89 1.93 3ciqE1 ILE 92 HG12 0.01 -0.02 -0.21 -0.04 1.49 1.23 3ciqE1 ILE 92 HG13 0.01 0.10 -0.25 -0.04 1.21 1.03 3ciqE1 ILE 92 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.64 3ciqE1 ILE 92 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 3ciqE1 VAL 93 H 0.04 0.69 0.29 -0.55 8.24 8.71 3ciqE1 VAL 93 HA 0.05 0.12 0.97 -0.75 4.13 4.53 3ciqE1 VAL 93 HB 0.07 -0.02 0.12 -0.04 2.12 2.25 3ciqE1 VAL 93 HG13 0.09 0.05 -0.04 -0.04 0.97 1.03 3ciqE1 VAL 93 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.87 3ciqE1 LYS 94 H 0.07 0.13 0.12 -0.55 8.42 8.18 3ciqE1 LYS 94 HA 0.13 0.08 0.60 -0.75 4.32 4.38 3ciqE1 LYS 94 HB2 0.06 -0.02 0.05 -0.04 1.87 1.92 3ciqE1 LYS 94 HB3 0.09 0.09 0.08 -0.04 1.79 2.01 3ciqE1 LYS 94 HG2 0.06 0.00 -0.03 -0.04 1.46 1.45 3ciqE1 LYS 94 HG3 0.05 -0.03 -0.04 -0.04 1.46 1.40 3ciqE1 LYS 94 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 3ciqE1 LYS 94 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 3ciqE1 LYS 94 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 3ciqE1 LYS 94 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 3ciqE1 TRP 95 H 0.32 0.49 0.34 -0.55 7.97 8.57 3ciqE1 TRP 95 HA 0.06 0.19 0.83 -0.75 4.62 4.94 3ciqE1 TRP 95 HB2 0.04 -0.01 -0.12 -0.04 3.23 3.10 3ciqE1 TRP 95 HB3 0.10 0.04 0.10 -0.04 3.23 3.42 3ciqE1 TRP 95 HD1 0.09 0.22 -0.25 -0.04 7.22 7.24 3ciqE1 TRP 95 HE1 0.13 -0.12 -0.05 -0.04 10.20 10.12 3ciqE1 TRP 95 HE3 0.23 -0.10 0.00 -0.04 7.59 7.68 3ciqE1 TRP 95 HZ2 0.18 -0.03 -0.02 -0.04 7.44 7.52 3ciqE1 TRP 95 HZ3 0.34 0.04 -0.04 -0.04 7.13 7.43 3ciqE1 TRP 95 HH2 0.22 -0.01 -0.05 -0.04 7.19 7.30 3ciqE1 ASP 96 H -0.14 0.27 0.10 -0.55 8.40 8.07 3ciqE1 ASP 96 HA -0.29 0.14 0.83 -0.75 4.63 4.56 3ciqE1 ASP 96 HB2 -0.09 0.03 0.22 -0.04 2.71 2.83 3ciqE1 ASP 96 HB3 -0.13 -0.01 0.05 -0.04 2.70 2.58 3ciqE1 ARG 97 H -0.74 0.28 0.02 -0.55 8.46 7.47 3ciqE1 ARG 97 HA -0.31 0.10 0.08 -0.75 4.34 3.46 3ciqE1 ARG 97 HB2 -1.30 -0.05 -0.15 -0.04 1.90 0.36 3ciqE1 ARG 97 HB3 -0.31 0.00 0.10 -0.04 1.80 1.55 3ciqE1 ARG 97 HG2 -0.18 0.34 0.30 -0.04 1.67 2.09 3ciqE1 ARG 97 HG3 0.07 -0.12 0.12 -0.04 1.67 1.68 3ciqE1 ARG 97 HD2 -0.02 -0.03 0.09 -0.04 3.22 3.22 3ciqE1 ARG 97 HD3 -0.13 -0.03 0.09 -0.04 3.22 3.10