============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 3 0.840 2.189 67.431 36.540 -99.200 -91.000 TRP 13 1.040 7.530 67.445 63.527 -99.200 -91.000 TRP6 13 1.020 7.705 65.207 64.265 -99.200 -91.000 HIS 29 0.900 10.684 69.632 44.485 -99.200 -91.000 PHE 33 1.000 1.033 73.650 50.935 -99.200 -91.000 TRP 37 1.040 -0.800 69.375 55.806 -99.200 -91.000 TRP6 37 1.020 0.189 68.219 57.616 -99.200 -91.000 HIS 60 0.900 15.791 83.885 35.234 -99.200 -91.000 PHE 62 1.000 21.830 75.033 38.973 -99.200 -91.000 TRP 72 1.040 23.159 48.405 32.981 -99.200 -91.000 TRP6 72 1.020 24.826 47.359 34.303 -99.200 -91.000 TYR 88 0.840 15.639 63.790 39.127 -99.200 -91.000 PHE 92 1.000 19.928 62.945 28.626 -99.200 -91.000 TRP 96 1.040 25.143 59.045 29.469 -99.200 -91.000 TRP6 96 1.020 25.736 56.972 30.438 -99.200 -91.000 TYR 111 0.840 16.193 71.512 38.036 -99.200 -91.000 PHE 113 1.000 15.865 79.458 37.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhqC1 ALA 1 HA 0.05 -0.06 0.23 -0.75 4.34 3.81 1zhqC1 ALA 1 HB3 0.05 -0.01 0.06 -0.04 1.41 1.48 1zhqC1 SER 2 H 0.08 0.14 0.20 -0.55 8.46 8.32 1zhqC1 SER 2 HA 0.14 0.25 1.06 -0.75 4.49 5.19 1zhqC1 SER 2 HB2 -0.01 0.12 0.10 -0.04 3.95 4.12 1zhqC1 SER 2 HB3 0.03 -0.02 -0.13 -0.04 3.93 3.77 1zhqC1 TYR 3 H -0.16 0.67 0.40 -0.55 8.29 8.65 1zhqC1 TYR 3 HA 0.01 0.06 0.60 -0.75 4.56 4.48 1zhqC1 TYR 3 HB2 0.01 -0.03 0.13 -0.04 3.06 3.12 1zhqC1 TYR 3 HB3 0.01 0.07 -0.10 -0.04 2.98 2.92 1zhqC1 TYR 3 HD2 0.02 -0.02 -0.30 -0.04 7.15 6.80 1zhqC1 TYR 3 HE2 0.03 0.09 -0.33 -0.04 6.85 6.60 1zhqC1 LYS 4 H 0.13 0.18 0.21 -0.55 8.42 8.38 1zhqC1 LYS 4 HA -0.12 0.43 1.27 -0.75 4.32 5.14 1zhqC1 LYS 4 HB2 0.02 -0.05 0.02 -0.04 1.87 1.83 1zhqC1 LYS 4 HB3 -0.00 -0.01 -0.07 -0.04 1.79 1.66 1zhqC1 LYS 4 HG2 -0.03 0.03 -0.20 -0.04 1.46 1.22 1zhqC1 LYS 4 HG3 -0.01 -0.08 -0.31 -0.04 1.46 1.02 1zhqC1 LYS 4 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1zhqC1 LYS 4 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 1zhqC1 LYS 4 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1zhqC1 LYS 4 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 1zhqC1 VAL 5 H -0.03 0.60 0.38 -0.55 8.24 8.63 1zhqC1 VAL 5 HA 0.04 0.09 0.67 -0.75 4.13 4.17 1zhqC1 VAL 5 HB 0.03 0.04 0.09 -0.04 2.12 2.24 1zhqC1 VAL 5 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 1zhqC1 VAL 5 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.75 1zhqC1 ASN 6 H 0.01 0.14 0.14 -0.55 8.53 8.27 1zhqC1 ASN 6 HA 0.03 0.18 0.64 -0.75 4.76 4.86 1zhqC1 ASN 6 HB2 0.01 0.00 0.04 -0.04 2.88 2.89 1zhqC1 ASN 6 HB3 0.02 -0.03 -0.16 -0.04 2.79 2.58 1zhqC1 ASN 6 HD21 0.01 0.00 -0.12 -0.04 7.03 6.88 1zhqC1 ASN 6 HD22 0.01 0.03 -0.06 -0.04 7.74 7.67 1zhqC1 ILE 7 H -0.01 0.60 0.33 -0.55 8.25 8.61 1zhqC1 ILE 7 HA -0.09 0.22 0.91 -0.75 4.18 4.46 1zhqC1 ILE 7 HB -0.12 -0.06 0.05 -0.04 1.89 1.71 1zhqC1 ILE 7 HG12 -0.16 0.08 -0.22 -0.04 1.49 1.15 1zhqC1 ILE 7 HG13 -0.09 -0.04 -0.28 -0.04 1.21 0.76 1zhqC1 ILE 7 HG23 -0.40 0.07 -0.04 -0.04 0.93 0.52 1zhqC1 ILE 7 HD13 -0.32 0.01 -0.11 -0.04 0.88 0.41 1zhqC1 PRO 8 HA -0.03 0.09 0.58 -0.51 4.44 4.57 1zhqC1 PRO 8 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1zhqC1 PRO 8 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.04 1zhqC1 PRO 8 HG2 -0.03 0.06 0.08 -0.04 2.03 2.10 1zhqC1 PRO 8 HG3 -0.03 0.01 0.05 -0.04 2.03 2.02 1zhqC1 PRO 8 HD2 -0.09 0.15 0.20 -0.04 3.68 3.91 1zhqC1 PRO 8 HD3 -0.07 0.21 0.24 -0.04 3.65 3.99 1zhqC1 ALA 9 H -0.04 0.39 0.43 -0.55 8.40 8.64 1zhqC1 ALA 9 HA -0.06 0.18 0.77 -0.75 4.34 4.48 1zhqC1 ALA 9 HB3 -0.10 -0.01 -0.10 -0.04 1.41 1.16 1zhqC1 GLY 10 H -0.05 -0.03 0.21 -0.55 8.43 8.01 1zhqC1 GLY 10 HA2 -0.06 0.08 0.40 -0.51 4.01 3.93 1zhqC1 GLY 10 HA3 -0.06 0.19 0.64 -0.51 4.01 4.28 1zhqC1 PRO 11 HA -0.33 -0.09 0.28 -0.51 4.44 3.78 1zhqC1 PRO 11 HB2 -1.53 -0.01 -0.27 -0.04 2.28 0.42 1zhqC1 PRO 11 HB3 -0.49 -0.06 -0.42 -0.04 2.02 1.01 1zhqC1 PRO 11 HG2 -0.15 -0.00 0.04 -0.04 2.03 1.88 1zhqC1 PRO 11 HG3 -0.02 0.11 -0.02 -0.04 2.03 2.06 1zhqC1 PRO 11 HD2 -0.05 0.11 0.20 -0.04 3.68 3.90 1zhqC1 PRO 11 HD3 -0.09 0.35 0.13 -0.04 3.65 4.00 1zhqC1 LEU 12 H -0.28 0.16 0.01 -0.55 8.37 7.72 1zhqC1 LEU 12 HA -0.30 0.16 0.71 -0.75 4.35 4.16 1zhqC1 LEU 12 HB2 -0.20 -0.04 0.03 -0.04 1.64 1.39 1zhqC1 LEU 12 HB3 -0.68 -0.06 -0.06 -0.04 1.64 0.80 1zhqC1 LEU 12 HG -0.20 0.13 -0.41 -0.04 1.64 1.12 1zhqC1 LEU 12 HD13 -0.34 -0.02 -0.16 -0.04 0.93 0.37 1zhqC1 LEU 12 HD23 -0.25 0.04 -0.14 -0.04 0.89 0.49 1zhqC1 TRP 13 H 0.02 0.19 0.02 -0.55 7.97 7.65 1zhqC1 TRP 13 HA 0.09 0.15 0.55 -0.75 4.62 4.67 1zhqC1 TRP 13 HB2 -0.00 -0.02 0.01 -0.04 3.23 3.18 1zhqC1 TRP 13 HB3 0.03 0.03 0.07 -0.04 3.23 3.32 1zhqC1 TRP 13 HD1 -0.03 -0.00 -0.01 -0.04 7.22 7.13 1zhqC1 TRP 13 HE1 -0.01 0.08 -0.05 -0.04 10.20 10.17 1zhqC1 TRP 13 HE3 0.04 -0.02 0.00 -0.04 7.59 7.57 1zhqC1 TRP 13 HZ2 0.01 0.06 -0.04 -0.04 7.44 7.43 1zhqC1 TRP 13 HZ3 0.03 -0.02 0.03 -0.04 7.13 7.13 1zhqC1 TRP 13 HH2 0.01 0.17 0.05 -0.04 7.19 7.38 1zhqC1 SER 14 H 0.03 0.17 -0.03 -0.55 8.46 8.09 1zhqC1 SER 14 HA 0.31 0.23 0.49 -0.75 4.49 4.77 1zhqC1 SER 14 HB2 0.14 0.02 0.17 -0.04 3.95 4.24 1zhqC1 SER 14 HB3 0.16 0.19 -0.21 -0.04 3.93 4.03 1zhqC1 ASN 15 H 0.29 0.25 0.15 -0.55 8.53 8.67 1zhqC1 ASN 15 HA 0.17 0.13 0.45 -0.75 4.76 4.75 1zhqC1 ASN 15 HB2 0.48 0.07 0.11 -0.04 2.88 3.50 1zhqC1 ASN 15 HB3 0.21 -0.01 0.13 -0.04 2.79 3.08 1zhqC1 ASN 15 HD21 0.13 0.07 -0.09 -0.04 7.03 7.09 1zhqC1 ASN 15 HD22 0.11 -0.03 -0.24 -0.04 7.74 7.54 1zhqC1 ALA 16 H 0.07 0.10 -0.09 -0.55 8.40 7.93 1zhqC1 ALA 16 HA 0.01 0.14 0.38 -0.75 4.34 4.12 1zhqC1 ALA 16 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1zhqC1 GLU 17 H -0.05 0.03 -0.42 -0.55 8.60 7.61 1zhqC1 GLU 17 HA -0.07 0.15 0.47 -0.75 4.29 4.09 1zhqC1 GLU 17 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1zhqC1 GLU 17 HB3 -0.11 -0.07 0.09 -0.04 1.99 1.87 1zhqC1 GLU 17 HG2 -0.14 0.01 -0.17 -0.04 2.34 2.00 1zhqC1 GLU 17 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 1zhqC1 ALA 18 H -0.45 0.40 -0.09 -0.55 8.40 7.71 1zhqC1 ALA 18 HA -0.58 0.02 0.40 -0.75 4.34 3.43 1zhqC1 ALA 18 HB3 -1.58 0.02 0.05 -0.04 1.41 -0.14 1zhqC1 GLN 19 H -0.15 0.56 -0.21 -0.55 8.47 8.12 1zhqC1 GLN 19 HA 0.18 0.04 0.44 -0.75 4.36 4.27 1zhqC1 GLN 19 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 1zhqC1 GLN 19 HB3 0.08 -0.00 0.07 -0.04 2.02 2.12 1zhqC1 GLN 19 HG2 0.08 0.12 0.02 -0.04 2.40 2.58 1zhqC1 GLN 19 HG3 0.09 -0.04 -0.01 -0.04 2.39 2.39 1zhqC1 GLN 19 HE21 0.27 0.36 0.09 -0.04 6.97 7.65 1zhqC1 GLN 19 HE22 0.28 -0.10 -0.00 -0.04 7.69 7.83 1zhqC1 GLN 20 H -0.12 0.22 -0.43 -0.55 8.47 7.60 1zhqC1 GLN 20 HA -0.05 0.12 0.70 -0.75 4.36 4.37 1zhqC1 GLN 20 HB2 -0.08 0.06 0.20 -0.04 2.15 2.28 1zhqC1 GLN 20 HB3 -0.06 -0.03 0.01 -0.04 2.02 1.90 1zhqC1 GLN 20 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 1zhqC1 GLN 20 HG3 -0.03 0.07 0.02 -0.04 2.39 2.41 1zhqC1 GLN 20 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.84 1zhqC1 GLN 20 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 1zhqC1 VAL 21 H -0.22 0.47 0.05 -0.55 8.24 7.99 1zhqC1 VAL 21 HA -0.15 0.09 0.60 -0.75 4.13 3.92 1zhqC1 VAL 21 HB -0.28 -0.02 0.08 -0.04 2.12 1.86 1zhqC1 VAL 21 HG13 -0.17 0.01 -0.11 -0.04 0.97 0.66 1zhqC1 VAL 21 HG23 -0.12 0.03 0.01 -0.04 0.95 0.83 1zhqC1 GLY 22 H -0.56 0.73 0.09 -0.55 8.43 8.15 1zhqC1 GLY 22 HA2 -0.73 -0.02 0.36 -0.51 4.01 3.11 1zhqC1 GLY 22 HA3 -2.11 0.08 0.31 -0.51 4.01 1.77 1zhqC1 PRO 23 HA 0.04 -0.05 0.48 -0.51 4.44 4.40 1zhqC1 PRO 23 HB2 -0.02 0.09 -0.01 -0.04 2.28 2.30 1zhqC1 PRO 23 HB3 0.05 0.00 0.09 -0.04 2.02 2.13 1zhqC1 PRO 23 HG2 0.06 0.17 0.07 -0.04 2.03 2.29 1zhqC1 PRO 23 HG3 0.29 -0.04 0.04 -0.04 2.03 2.28 1zhqC1 PRO 23 HD2 -0.17 0.24 -0.62 -0.04 3.68 3.09 1zhqC1 PRO 23 HD3 -0.34 0.07 -0.07 -0.04 3.65 3.28 1zhqC1 LYS 24 H -0.14 0.37 -0.32 -0.55 8.42 7.78 1zhqC1 LYS 24 HA -0.06 0.06 0.53 -0.75 4.32 4.08 1zhqC1 LYS 24 HB2 -0.10 0.10 0.14 -0.04 1.87 1.97 1zhqC1 LYS 24 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.70 1zhqC1 LYS 24 HG2 -0.09 0.19 0.15 -0.04 1.46 1.67 1zhqC1 LYS 24 HG3 -0.07 -0.04 0.06 -0.04 1.46 1.37 1zhqC1 LYS 24 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.59 1zhqC1 LYS 24 HD3 -0.05 -0.05 -0.12 -0.04 1.68 1.42 1zhqC1 LYS 24 HE2 -0.04 0.09 0.03 -0.04 2.99 3.02 1zhqC1 LYS 24 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1zhqC1 ILE 25 H -0.14 0.49 -0.03 -0.55 8.25 8.02 1zhqC1 ILE 25 HA 0.00 0.05 0.42 -0.75 4.18 3.90 1zhqC1 ILE 25 HB -0.13 0.04 0.08 -0.04 1.89 1.84 1zhqC1 ILE 25 HG12 -0.14 0.12 0.00 -0.04 1.49 1.43 1zhqC1 ILE 25 HG13 -0.13 -0.06 -0.05 -0.04 1.21 0.93 1zhqC1 ILE 25 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1zhqC1 ILE 25 HD13 -0.04 0.02 0.00 -0.04 0.88 0.82 1zhqC1 ALA 26 H -0.06 0.53 -0.16 -0.55 8.40 8.16 1zhqC1 ALA 26 HA 0.06 0.04 0.19 -0.75 4.34 3.88 1zhqC1 ALA 26 HB3 0.08 0.00 -0.21 -0.04 1.41 1.24 1zhqC1 ALA 27 H -0.01 0.46 -0.24 -0.55 8.40 8.06 1zhqC1 ALA 27 HA -0.02 0.06 0.44 -0.75 4.34 4.07 1zhqC1 ALA 27 HB3 -0.05 0.01 0.14 -0.04 1.41 1.48 1zhqC1 ALA 28 H -0.05 0.44 -0.28 -0.55 8.40 7.97 1zhqC1 ALA 28 HA -0.22 -0.02 0.42 -0.75 4.34 3.78 1zhqC1 ALA 28 HB3 -0.14 0.01 0.12 -0.04 1.41 1.35 1zhqC1 HIS 29 H 0.06 0.33 -0.58 -0.55 8.41 7.67 1zhqC1 HIS 29 HA -0.01 0.20 0.88 -0.75 4.63 4.94 1zhqC1 HIS 29 HB2 -0.01 -0.00 0.02 -0.04 3.26 3.23 1zhqC1 HIS 29 HB3 0.02 -0.02 0.11 -0.04 3.20 3.26 1zhqC1 HIS 29 HD2 0.07 0.06 -0.02 -0.04 6.97 7.03 1zhqC1 HIS 29 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.59 1zhqC1 GLN 30 H -0.05 0.38 -0.30 -0.55 8.47 7.96 1zhqC1 GLN 30 HA 0.00 -0.01 0.37 -0.75 4.36 3.97 1zhqC1 GLN 30 HB2 0.09 0.17 -0.04 -0.04 2.15 2.33 1zhqC1 GLN 30 HB3 0.07 -0.09 0.25 -0.04 2.02 2.21 1zhqC1 GLN 30 HG2 -0.03 -0.04 0.02 -0.04 2.40 2.31 1zhqC1 GLN 30 HG3 -0.04 0.03 -0.21 -0.04 2.39 2.13 1zhqC1 GLN 30 HE21 0.26 0.56 0.15 -0.04 6.97 7.90 1zhqC1 GLN 30 HE22 0.18 -0.13 0.09 -0.04 7.69 7.79 1zhqC1 GLY 31 H 0.04 0.58 -0.14 -0.55 8.43 8.36 1zhqC1 GLY 31 HA2 0.01 0.19 0.97 -0.51 4.01 4.67 1zhqC1 GLY 31 HA3 0.01 0.01 0.22 -0.51 4.01 3.74 1zhqC1 ASN 32 H 0.01 0.48 0.28 -0.55 8.53 8.76 1zhqC1 ASN 32 HA 0.06 0.15 0.95 -0.75 4.76 5.16 1zhqC1 ASN 32 HB2 0.01 -0.05 0.11 -0.04 2.88 2.91 1zhqC1 ASN 32 HB3 0.02 0.05 -0.00 -0.04 2.79 2.81 1zhqC1 ASN 32 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 1zhqC1 ASN 32 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.65 1zhqC1 PHE 33 H 0.19 0.15 0.12 -0.55 8.34 8.25 1zhqC1 PHE 33 HA -0.01 0.20 0.56 -0.75 4.62 4.61 1zhqC1 PHE 33 HB2 -0.02 0.12 -0.29 -0.04 3.15 2.92 1zhqC1 PHE 33 HB3 -0.01 0.02 0.04 -0.04 3.06 3.07 1zhqC1 PHE 33 HD2 -0.01 0.20 0.01 -0.04 7.28 7.45 1zhqC1 PHE 33 HE2 0.02 0.11 -0.03 -0.04 7.38 7.44 1zhqC1 PHE 33 HZ -0.00 0.06 -0.29 -0.04 7.32 7.05 1zhqC1 THR 34 H -0.10 0.58 0.36 -0.55 8.28 8.56 1zhqC1 THR 34 HA -0.18 0.21 0.66 -0.75 4.39 4.33 1zhqC1 THR 34 HB -0.11 0.00 0.12 -0.04 4.32 4.29 1zhqC1 THR 34 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 1zhqC1 GLY 35 H -2.37 0.10 -0.15 -0.55 8.43 5.46 1zhqC1 GLY 35 HA2 -1.14 0.01 0.25 -0.51 4.01 2.63 1zhqC1 GLY 35 HA3 -0.40 0.19 0.68 -0.51 4.01 3.97 1zhqC1 GLN 36 H -0.24 0.03 -0.35 -0.55 8.47 7.36 1zhqC1 GLN 36 HA 0.12 0.16 0.73 -0.75 4.36 4.61 1zhqC1 GLN 36 HB2 -0.00 -0.05 0.05 -0.04 2.15 2.11 1zhqC1 GLN 36 HB3 0.02 0.03 -0.04 -0.04 2.02 1.99 1zhqC1 GLN 36 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.34 1zhqC1 GLN 36 HG3 -0.05 0.06 -0.12 -0.04 2.39 2.23 1zhqC1 GLN 36 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.87 1zhqC1 GLN 36 HE22 -0.04 0.04 -0.04 -0.04 7.69 7.62 1zhqC1 TRP 37 H 0.04 0.31 0.25 -0.55 7.97 8.02 1zhqC1 TRP 37 HA 0.07 0.11 0.69 -0.75 4.62 4.74 1zhqC1 TRP 37 HB2 0.04 0.14 0.13 -0.04 3.23 3.50 1zhqC1 TRP 37 HB3 0.22 0.03 -0.19 -0.04 3.23 3.24 1zhqC1 TRP 37 HD1 0.14 0.21 -0.08 -0.04 7.22 7.45 1zhqC1 TRP 37 HE1 0.06 -0.03 0.00 -0.04 10.20 10.20 1zhqC1 TRP 37 HE3 -0.03 0.08 -0.24 -0.04 7.59 7.36 1zhqC1 TRP 37 HZ2 0.03 -0.15 -0.29 -0.04 7.44 6.99 1zhqC1 TRP 37 HZ3 -0.08 0.09 -0.13 -0.04 7.13 6.97 1zhqC1 TRP 37 HH2 0.00 0.00 -0.34 -0.04 7.19 6.82 1zhqC1 THR 38 H 0.22 0.71 0.36 -0.55 8.28 9.01 1zhqC1 THR 38 HA -0.39 0.15 0.86 -0.75 4.39 4.25 1zhqC1 THR 38 HB -0.02 -0.04 -0.06 -0.04 4.32 4.15 1zhqC1 THR 38 HG23 -0.10 0.03 -0.16 -0.04 1.22 0.96 1zhqC1 THR 39 H -0.21 0.21 0.15 -0.55 8.28 7.89 1zhqC1 THR 39 HA 0.04 0.08 1.00 -0.75 4.39 4.75 1zhqC1 THR 39 HB -0.07 0.00 0.16 -0.04 4.32 4.36 1zhqC1 THR 39 HG23 -0.04 0.00 -0.23 -0.04 1.22 0.91 1zhqC1 VAL 40 H -0.02 0.39 0.25 -0.55 8.24 8.31 1zhqC1 VAL 40 HA -0.03 0.19 0.80 -0.75 4.13 4.34 1zhqC1 VAL 40 HB -0.02 0.02 -0.01 -0.04 2.12 2.07 1zhqC1 VAL 40 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.72 1zhqC1 VAL 40 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 1zhqC1 VAL 41 H -0.04 0.47 0.12 -0.55 8.24 8.25 1zhqC1 VAL 41 HA -0.02 0.19 0.78 -0.75 4.13 4.33 1zhqC1 VAL 41 HB -0.03 -0.15 0.08 -0.04 2.12 1.98 1zhqC1 VAL 41 HG13 -0.01 0.05 -0.09 -0.04 0.97 0.88 1zhqC1 VAL 41 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.70 1zhqC1 GLU 42 H -0.01 0.20 0.01 -0.55 8.60 8.24 1zhqC1 GLU 42 HA -0.02 -0.03 0.37 -0.75 4.29 3.86 1zhqC1 GLU 42 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1zhqC1 GLU 42 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1zhqC1 GLU 42 HG2 0.06 0.04 -0.30 -0.04 2.34 2.10 1zhqC1 GLU 42 HG3 0.06 -0.04 -0.00 -0.04 2.34 2.31 1zhqC1 SER 43 H -0.06 0.10 0.18 -0.55 8.46 8.12 1zhqC1 SER 43 HA -0.25 -0.01 0.31 -0.75 4.49 3.77 1zhqC1 SER 43 HB2 0.13 0.21 -0.08 -0.04 3.95 4.16 1zhqC1 SER 43 HB3 0.36 0.01 0.19 -0.04 3.93 4.44 1zhqC1 ALA 44 H -0.14 0.29 -0.23 -0.55 8.40 7.78 1zhqC1 ALA 44 HA -0.07 0.17 0.84 -0.75 4.34 4.53 1zhqC1 ALA 44 HB3 -0.01 0.01 -0.14 -0.04 1.41 1.23 1zhqC1 MET 45 H -0.11 0.50 0.22 -0.55 8.47 8.54 1zhqC1 MET 45 HA -0.10 0.11 0.40 -0.75 4.52 4.18 1zhqC1 MET 45 HB2 -0.04 0.14 -0.21 -0.04 2.15 2.00 1zhqC1 MET 45 HB3 -0.04 -0.09 -0.02 -0.04 2.03 1.84 1zhqC1 MET 45 HG2 -0.02 0.03 -0.08 -0.04 2.63 2.52 1zhqC1 MET 45 HG3 -0.03 -0.02 -0.29 -0.04 2.56 2.18 1zhqC1 MET 45 HE3 -0.02 0.07 0.07 -0.04 2.10 2.18 1zhqC1 SER 46 H -0.07 0.55 0.11 -0.55 8.46 8.51 1zhqC1 SER 46 HA 0.04 0.03 1.11 -0.75 4.49 4.92 1zhqC1 SER 46 HB2 -0.03 0.21 0.04 -0.04 3.95 4.13 1zhqC1 SER 46 HB3 0.29 0.08 0.03 -0.04 3.93 4.29 1zhqC1 VAL 47 H 0.13 0.79 0.43 -0.55 8.24 9.04 1zhqC1 VAL 47 HA 0.02 0.31 0.95 -0.75 4.13 4.65 1zhqC1 VAL 47 HB 0.02 0.02 -0.20 -0.04 2.12 1.92 1zhqC1 VAL 47 HG13 -0.00 -0.02 -0.32 -0.04 0.97 0.58 1zhqC1 VAL 47 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.85 1zhqC1 VAL 48 H 0.03 0.67 0.30 -0.55 8.24 8.69 1zhqC1 VAL 48 HA 0.31 0.14 1.08 -0.75 4.13 4.90 1zhqC1 VAL 48 HB 0.05 0.02 0.05 -0.04 2.12 2.20 1zhqC1 VAL 48 HG13 -0.16 -0.02 -0.15 -0.04 0.97 0.60 1zhqC1 VAL 48 HG23 -0.09 0.04 -0.02 -0.04 0.95 0.85 1zhqC1 GLU 49 H 0.32 0.70 0.30 -0.55 8.60 9.38 1zhqC1 GLU 49 HA 0.08 0.19 0.67 -0.75 4.29 4.47 1zhqC1 GLU 49 HB2 0.08 -0.04 -0.07 -0.04 2.09 2.02 1zhqC1 GLU 49 HB3 0.07 -0.13 0.15 -0.04 1.99 2.04 1zhqC1 GLU 49 HG2 0.02 0.03 -0.31 -0.04 2.34 2.04 1zhqC1 GLU 49 HG3 0.03 0.03 -0.17 -0.04 2.34 2.18 1zhqC1 VAL 50 H 0.02 0.74 0.41 -0.55 8.24 8.86 1zhqC1 VAL 50 HA 0.09 0.17 1.00 -0.75 4.13 4.63 1zhqC1 VAL 50 HB -0.03 0.06 0.02 -0.04 2.12 2.13 1zhqC1 VAL 50 HG13 0.01 0.02 -0.34 -0.04 0.97 0.62 1zhqC1 VAL 50 HG23 0.05 0.01 -0.31 -0.04 0.95 0.65 1zhqC1 GLU 51 H -0.00 0.62 0.29 -0.55 8.60 8.96 1zhqC1 GLU 51 HA -0.11 0.19 0.85 -0.75 4.29 4.46 1zhqC1 GLU 51 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.02 1zhqC1 GLU 51 HB3 -0.03 -0.06 0.22 -0.04 1.99 2.09 1zhqC1 GLU 51 HG2 -0.05 0.10 -0.19 -0.04 2.34 2.16 1zhqC1 GLU 51 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.17 1zhqC1 LEU 52 H -0.43 0.77 0.46 -0.55 8.37 8.62 1zhqC1 LEU 52 HA -0.11 0.23 0.93 -0.75 4.35 4.66 1zhqC1 LEU 52 HB2 -1.07 -0.07 -0.02 -0.04 1.64 0.45 1zhqC1 LEU 52 HB3 -0.17 0.14 0.04 -0.04 1.64 1.61 1zhqC1 LEU 52 HG -0.21 -0.08 -0.29 -0.04 1.64 1.01 1zhqC1 LEU 52 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.72 1zhqC1 LEU 52 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 1zhqC1 GLN 53 H 0.01 0.28 0.19 -0.55 8.47 8.40 1zhqC1 GLN 53 HA 0.07 0.17 0.86 -0.75 4.36 4.71 1zhqC1 GLN 53 HB2 0.08 0.01 0.01 -0.04 2.15 2.21 1zhqC1 GLN 53 HB3 0.08 0.07 0.03 -0.04 2.02 2.16 1zhqC1 GLN 53 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 1zhqC1 GLN 53 HG3 0.05 -0.02 0.07 -0.04 2.39 2.45 1zhqC1 GLN 53 HE21 0.03 -0.07 -0.12 -0.04 6.97 6.76 1zhqC1 GLN 53 HE22 0.01 -0.02 -0.19 -0.04 7.69 7.45 1zhqC1 VAL 54 H 0.16 0.72 0.28 -0.55 8.24 8.85 1zhqC1 VAL 54 HA 0.27 0.02 0.36 -0.75 4.13 4.01 1zhqC1 VAL 54 HB 0.09 0.04 0.11 -0.04 2.12 2.32 1zhqC1 VAL 54 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.84 1zhqC1 VAL 54 HG23 0.10 0.00 -0.17 -0.04 0.95 0.85 1zhqC1 GLU 55 H 0.10 0.17 -0.10 -0.55 8.60 8.22 1zhqC1 GLU 55 HA 0.09 0.20 0.88 -0.75 4.29 4.71 1zhqC1 GLU 55 HB2 0.06 0.01 -0.09 -0.04 2.09 2.03 1zhqC1 GLU 55 HB3 0.06 -0.04 0.04 -0.04 1.99 2.01 1zhqC1 GLU 55 HG2 0.06 -0.05 -0.37 -0.04 2.34 1.93 1zhqC1 GLU 55 HG3 0.06 0.09 -0.11 -0.04 2.34 2.34 1zhqC1 ASN 56 H 0.11 0.20 0.10 -0.55 8.53 8.39 1zhqC1 ASN 56 HA 0.10 0.06 0.78 -0.75 4.76 4.94 1zhqC1 ASN 56 HB2 0.15 -0.06 0.24 -0.04 2.88 3.17 1zhqC1 ASN 56 HB3 0.16 0.22 0.14 -0.04 2.79 3.27 1zhqC1 ASN 56 HD21 0.16 0.01 0.11 -0.04 7.03 7.28 1zhqC1 ASN 56 HD22 0.18 0.18 0.18 -0.04 7.74 8.24 1zhqC1 THR 57 H 0.08 0.16 0.24 -0.55 8.28 8.21 1zhqC1 THR 57 HA 0.05 0.21 0.89 -0.75 4.39 4.79 1zhqC1 THR 57 HB 0.03 -0.07 0.08 -0.04 4.32 4.32 1zhqC1 THR 57 HG23 0.04 0.03 -0.22 -0.04 1.22 1.03 1zhqC1 GLY 58 H 0.01 0.29 0.19 -0.55 8.43 8.37 1zhqC1 GLY 58 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 1zhqC1 GLY 58 HA3 0.03 0.09 0.58 -0.51 4.01 4.20 1zhqC1 ILE 59 H -0.18 0.14 0.17 -0.55 8.25 7.83 1zhqC1 ILE 59 HA -0.15 0.21 0.88 -0.75 4.18 4.36 1zhqC1 ILE 59 HB -0.24 -0.00 0.16 -0.04 1.89 1.77 1zhqC1 ILE 59 HG12 -0.40 -0.04 0.07 -0.04 1.49 1.09 1zhqC1 ILE 59 HG13 -1.22 0.06 -0.24 -0.04 1.21 -0.22 1zhqC1 ILE 59 HG23 -0.11 -0.01 -0.04 -0.04 0.93 0.74 1zhqC1 ILE 59 HD13 -0.22 -0.01 -0.00 -0.04 0.88 0.61 1zhqC1 HIS 60 H -0.28 0.49 -0.01 -0.55 8.41 8.06 1zhqC1 HIS 60 HA -0.23 0.19 0.98 -0.75 4.63 4.82 1zhqC1 HIS 60 HB2 -1.93 -0.04 -0.03 -0.04 3.26 1.22 1zhqC1 HIS 60 HB3 -0.61 0.02 0.08 -0.04 3.20 2.64 1zhqC1 HIS 60 HD2 -0.08 0.02 -0.01 -0.04 6.97 6.86 1zhqC1 HIS 60 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 1zhqC1 GLU 61 H -0.02 0.25 0.21 -0.55 8.60 8.50 1zhqC1 GLU 61 HA 0.14 0.39 0.81 -0.75 4.29 4.87 1zhqC1 GLU 61 HB2 0.09 -0.00 0.02 -0.04 2.09 2.15 1zhqC1 GLU 61 HB3 0.03 0.07 -0.11 -0.04 1.99 1.94 1zhqC1 GLU 61 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 1zhqC1 GLU 61 HG3 0.01 -0.07 0.01 -0.04 2.34 2.24 1zhqC1 PHE 62 H 0.40 0.54 0.24 -0.55 8.34 8.96 1zhqC1 PHE 62 HA 0.16 0.10 0.80 -0.75 4.62 4.93 1zhqC1 PHE 62 HB2 0.37 0.02 -0.17 -0.04 3.15 3.34 1zhqC1 PHE 62 HB3 0.33 -0.02 0.05 -0.04 3.06 3.39 1zhqC1 PHE 62 HD2 0.18 -0.00 -0.04 -0.04 7.28 7.38 1zhqC1 PHE 62 HE2 0.06 -0.04 -0.04 -0.04 7.38 7.32 1zhqC1 PHE 62 HZ 0.03 -0.05 -0.00 -0.04 7.32 7.26 1zhqC1 LYS 63 H -0.39 0.15 0.17 -0.55 8.42 7.80 1zhqC1 LYS 63 HA -0.15 0.43 1.19 -0.75 4.32 5.04 1zhqC1 LYS 63 HB2 -0.18 -0.05 0.13 -0.04 1.87 1.72 1zhqC1 LYS 63 HB3 -0.15 -0.01 -0.00 -0.04 1.79 1.59 1zhqC1 LYS 63 HG2 -0.07 0.09 -0.07 -0.04 1.46 1.36 1zhqC1 LYS 63 HG3 -0.05 -0.07 -0.13 -0.04 1.46 1.17 1zhqC1 LYS 63 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 1zhqC1 LYS 63 HD3 -0.08 -0.03 -0.06 -0.04 1.68 1.47 1zhqC1 LYS 63 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 1zhqC1 LYS 63 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 1zhqC1 THR 64 H -0.15 0.60 0.40 -0.55 8.28 8.57 1zhqC1 THR 64 HA -0.16 0.07 0.58 -0.75 4.39 4.13 1zhqC1 THR 64 HB -0.14 0.07 -0.24 -0.04 4.32 3.98 1zhqC1 THR 64 HG23 0.17 0.01 -0.22 -0.04 1.22 1.14 1zhqC1 ASP 65 H -0.03 0.16 0.17 -0.55 8.40 8.15 1zhqC1 ASP 65 HA -0.04 0.34 1.02 -0.75 4.63 5.19 1zhqC1 ASP 65 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 1zhqC1 ASP 65 HB3 -0.01 0.00 -0.10 -0.04 2.70 2.56 1zhqC1 VAL 66 H -0.10 0.56 0.34 -0.55 8.24 8.49 1zhqC1 VAL 66 HA -0.05 0.14 0.81 -0.75 4.13 4.28 1zhqC1 VAL 66 HB -0.51 0.01 0.10 -0.04 2.12 1.68 1zhqC1 VAL 66 HG13 -0.20 0.00 -0.21 -0.04 0.97 0.52 1zhqC1 VAL 66 HG23 -0.84 0.03 -0.11 -0.04 0.95 -0.00 1zhqC1 LEU 67 H 0.07 0.13 0.15 -0.55 8.37 8.18 1zhqC1 LEU 67 HA 0.04 0.09 0.54 -0.75 4.35 4.27 1zhqC1 LEU 67 HB2 0.16 0.05 0.11 -0.04 1.64 1.93 1zhqC1 LEU 67 HB3 0.07 -0.08 0.09 -0.04 1.64 1.69 1zhqC1 LEU 67 HG 0.08 0.01 0.09 -0.04 1.64 1.79 1zhqC1 LEU 67 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 1zhqC1 LEU 67 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1zhqC1 ALA 68 H 0.03 0.49 0.40 -0.55 8.40 8.78 1zhqC1 ALA 68 HA 0.06 0.22 0.81 -0.75 4.34 4.68 1zhqC1 ALA 68 HB3 -0.02 -0.03 -0.16 -0.04 1.41 1.16 1zhqC1 GLY 69 H 0.02 -0.03 0.13 -0.55 8.43 8.00 1zhqC1 GLY 69 HA2 -0.01 0.04 0.38 -0.51 4.01 3.91 1zhqC1 GLY 69 HA3 -0.01 0.19 0.60 -0.51 4.01 4.28 1zhqC1 PRO 70 HA -0.24 -0.12 0.34 -0.51 4.44 3.91 1zhqC1 PRO 70 HB2 -0.54 -0.05 -0.20 -0.04 2.28 1.45 1zhqC1 PRO 70 HB3 -0.22 0.21 -0.20 -0.04 2.02 1.76 1zhqC1 PRO 70 HG2 0.06 -0.01 0.09 -0.04 2.03 2.14 1zhqC1 PRO 70 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 1zhqC1 PRO 70 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 1zhqC1 PRO 70 HD3 -0.02 0.25 0.23 -0.04 3.65 4.07 1zhqC1 LEU 71 H -0.29 0.18 -0.02 -0.55 8.37 7.69 1zhqC1 LEU 71 HA -0.18 0.13 0.65 -0.75 4.35 4.20 1zhqC1 LEU 71 HB2 -0.22 -0.05 -0.04 -0.04 1.64 1.29 1zhqC1 LEU 71 HB3 -0.69 -0.07 -0.10 -0.04 1.64 0.73 1zhqC1 LEU 71 HG -0.17 0.18 -0.59 -0.04 1.64 1.02 1zhqC1 LEU 71 HD13 -0.37 -0.02 -0.17 -0.04 0.93 0.34 1zhqC1 LEU 71 HD23 -0.22 0.03 -0.12 -0.04 0.89 0.55 1zhqC1 TRP 72 H 0.18 0.18 0.03 -0.55 7.97 7.81 1zhqC1 TRP 72 HA 0.10 0.17 0.69 -0.75 4.62 4.83 1zhqC1 TRP 72 HB2 -0.00 -0.00 0.02 -0.04 3.23 3.21 1zhqC1 TRP 72 HB3 0.03 0.03 0.08 -0.04 3.23 3.33 1zhqC1 TRP 72 HD1 -0.03 0.03 -0.08 -0.04 7.22 7.11 1zhqC1 TRP 72 HE1 -0.00 0.09 -0.11 -0.04 10.20 10.13 1zhqC1 TRP 72 HE3 0.04 -0.01 0.02 -0.04 7.59 7.61 1zhqC1 TRP 72 HZ2 0.01 0.10 -0.04 -0.04 7.44 7.47 1zhqC1 TRP 72 HZ3 0.03 -0.01 0.02 -0.04 7.13 7.13 1zhqC1 TRP 72 HH2 0.02 0.08 0.05 -0.04 7.19 7.31 1zhqC1 SER 73 H 0.01 0.18 -0.02 -0.55 8.46 8.08 1zhqC1 SER 73 HA 0.31 0.23 0.57 -0.75 4.49 4.84 1zhqC1 SER 73 HB2 0.14 0.02 0.15 -0.04 3.95 4.22 1zhqC1 SER 73 HB3 0.16 0.18 -0.24 -0.04 3.93 3.99 1zhqC1 ASN 74 H 0.31 0.25 0.15 -0.55 8.53 8.69 1zhqC1 ASN 74 HA 0.45 0.13 0.40 -0.75 4.76 4.99 1zhqC1 ASN 74 HB2 0.39 0.06 0.14 -0.04 2.88 3.42 1zhqC1 ASN 74 HB3 0.20 -0.02 0.12 -0.04 2.79 3.06 1zhqC1 ASN 74 HD21 0.17 0.08 -0.02 -0.04 7.03 7.21 1zhqC1 ASN 74 HD22 0.14 -0.02 -0.05 -0.04 7.74 7.77 1zhqC1 ASP 75 H 0.08 0.09 -0.11 -0.55 8.40 7.92 1zhqC1 ASP 75 HA 0.02 0.14 0.36 -0.75 4.63 4.40 1zhqC1 ASP 75 HB2 0.03 -0.07 0.05 -0.04 2.71 2.68 1zhqC1 ASP 75 HB3 0.01 0.08 -0.07 -0.04 2.70 2.69 1zhqC1 GLU 76 H -0.04 0.02 -0.33 -0.55 8.60 7.70 1zhqC1 GLU 76 HA -0.07 0.13 0.47 -0.75 4.29 4.06 1zhqC1 GLU 76 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 1zhqC1 GLU 76 HB3 -0.13 -0.06 0.08 -0.04 1.99 1.84 1zhqC1 GLU 76 HG2 -0.10 0.04 -0.06 -0.04 2.34 2.17 1zhqC1 GLU 76 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 1zhqC1 ALA 77 H -0.46 0.47 -0.13 -0.55 8.40 7.74 1zhqC1 ALA 77 HA -0.60 0.04 0.39 -0.75 4.34 3.41 1zhqC1 ALA 77 HB3 -1.68 0.01 0.02 -0.04 1.41 -0.28 1zhqC1 GLN 78 H -0.13 0.68 -0.09 -0.55 8.47 8.38 1zhqC1 GLN 78 HA 0.21 0.05 0.47 -0.75 4.36 4.34 1zhqC1 GLN 78 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 1zhqC1 GLN 78 HB3 0.09 -0.01 0.05 -0.04 2.02 2.11 1zhqC1 GLN 78 HG2 0.12 0.12 0.02 -0.04 2.40 2.62 1zhqC1 GLN 78 HG3 0.11 -0.05 -0.01 -0.04 2.39 2.39 1zhqC1 GLN 78 HE21 0.32 0.39 0.10 -0.04 6.97 7.74 1zhqC1 GLN 78 HE22 0.38 -0.11 0.01 -0.04 7.69 7.92 1zhqC1 LYS 79 H -0.10 0.28 -0.34 -0.55 8.42 7.71 1zhqC1 LYS 79 HA -0.03 0.09 0.58 -0.75 4.32 4.21 1zhqC1 LYS 79 HB2 -0.03 0.00 0.12 -0.04 1.87 1.91 1zhqC1 LYS 79 HB3 -0.07 0.03 0.19 -0.04 1.79 1.90 1zhqC1 LYS 79 HG2 -0.05 0.01 -0.20 -0.04 1.46 1.18 1zhqC1 LYS 79 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.42 1zhqC1 LYS 79 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1zhqC1 LYS 79 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 1zhqC1 LYS 79 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1zhqC1 LYS 79 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1zhqC1 LEU 80 H -0.18 0.53 0.05 -0.55 8.37 8.22 1zhqC1 LEU 80 HA -0.11 0.12 0.73 -0.75 4.35 4.34 1zhqC1 LEU 80 HB2 -0.20 0.05 0.05 -0.04 1.64 1.49 1zhqC1 LEU 80 HB3 -0.13 -0.03 0.05 -0.04 1.64 1.50 1zhqC1 LEU 80 HG -0.10 0.01 0.04 -0.04 1.64 1.55 1zhqC1 LEU 80 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1zhqC1 LEU 80 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 1zhqC1 GLY 81 H -0.43 0.49 -0.11 -0.55 8.43 7.84 1zhqC1 GLY 81 HA2 -0.74 -0.04 0.32 -0.51 4.01 3.04 1zhqC1 GLY 81 HA3 -1.65 0.12 0.30 -0.51 4.01 2.27 1zhqC1 PRO 82 HA 0.09 -0.02 0.51 -0.51 4.44 4.50 1zhqC1 PRO 82 HB2 0.01 0.04 0.07 -0.04 2.28 2.35 1zhqC1 PRO 82 HB3 0.06 0.03 0.10 -0.04 2.02 2.16 1zhqC1 PRO 82 HG2 0.07 0.10 0.07 -0.04 2.03 2.23 1zhqC1 PRO 82 HG3 0.23 0.00 0.07 -0.04 2.03 2.28 1zhqC1 PRO 82 HD2 -0.08 0.24 -0.35 -0.04 3.68 3.45 1zhqC1 PRO 82 HD3 -0.08 0.14 -0.01 -0.04 3.65 3.66 1zhqC1 GLN 83 H -0.06 0.27 -0.15 -0.55 8.47 7.99 1zhqC1 GLN 83 HA -0.00 0.07 0.52 -0.75 4.36 4.19 1zhqC1 GLN 83 HB2 -0.05 0.09 0.14 -0.04 2.15 2.29 1zhqC1 GLN 83 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.98 1zhqC1 GLN 83 HG2 -0.02 0.01 0.03 -0.04 2.40 2.38 1zhqC1 GLN 83 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 1zhqC1 GLN 83 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1zhqC1 GLN 83 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1zhqC1 ILE 84 H -0.10 0.54 -0.10 -0.55 8.25 8.05 1zhqC1 ILE 84 HA 0.02 0.03 0.42 -0.75 4.18 3.89 1zhqC1 ILE 84 HB -0.14 0.04 0.06 -0.04 1.89 1.81 1zhqC1 ILE 84 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.38 1zhqC1 ILE 84 HG13 -0.10 0.09 -0.00 -0.04 1.21 1.16 1zhqC1 ILE 84 HG23 0.09 -0.02 -0.09 -0.04 0.93 0.87 1zhqC1 ILE 84 HD13 -0.15 -0.02 -0.12 -0.04 0.88 0.56 1zhqC1 ALA 85 H -0.02 0.60 -0.18 -0.55 8.40 8.25 1zhqC1 ALA 85 HA 0.11 -0.00 0.25 -0.75 4.34 3.94 1zhqC1 ALA 85 HB3 0.08 -0.01 -0.25 -0.04 1.41 1.19 1zhqC1 ALA 86 H 0.05 0.46 -0.12 -0.55 8.40 8.25 1zhqC1 ALA 86 HA 0.08 0.10 0.47 -0.75 4.34 4.23 1zhqC1 ALA 86 HB3 0.03 0.02 0.16 -0.04 1.41 1.58 1zhqC1 SER 87 H 0.07 0.42 -0.42 -0.55 8.46 7.98 1zhqC1 SER 87 HA 0.02 0.02 0.43 -0.75 4.49 4.20 1zhqC1 SER 87 HB2 -0.08 -0.10 0.13 -0.04 3.95 3.85 1zhqC1 SER 87 HB3 -0.02 -0.00 0.13 -0.04 3.93 4.00 1zhqC1 TYR 88 H 0.24 0.52 -0.50 -0.55 8.29 8.00 1zhqC1 TYR 88 HA 0.13 0.11 0.78 -0.75 4.56 4.83 1zhqC1 TYR 88 HB2 0.00 0.10 0.05 -0.04 3.06 3.17 1zhqC1 TYR 88 HB3 0.08 -0.06 0.08 -0.04 2.98 3.04 1zhqC1 TYR 88 HD2 0.08 0.16 -0.01 -0.04 7.15 7.33 1zhqC1 TYR 88 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.82 1zhqC1 GLY 89 H 0.16 0.50 -0.21 -0.55 8.43 8.34 1zhqC1 GLY 89 HA2 0.17 0.06 0.35 -0.51 4.01 4.09 1zhqC1 GLY 89 HA3 0.23 0.05 0.44 -0.51 4.01 4.21 1zhqC1 ALA 90 H 0.12 0.41 -0.09 -0.55 8.40 8.29 1zhqC1 ALA 90 HA 0.07 0.16 0.82 -0.75 4.34 4.64 1zhqC1 ALA 90 HB3 -0.28 -0.01 -0.21 -0.04 1.41 0.87 1zhqC1 GLU 91 H -0.01 0.53 0.28 -0.55 8.60 8.85 1zhqC1 GLU 91 HA 0.07 0.18 0.88 -0.75 4.29 4.66 1zhqC1 GLU 91 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1zhqC1 GLU 91 HB3 0.04 0.03 -0.00 -0.04 1.99 2.02 1zhqC1 GLU 91 HG2 0.05 0.01 0.00 -0.04 2.34 2.36 1zhqC1 GLU 91 HG3 0.06 0.03 -0.09 -0.04 2.34 2.30 1zhqC1 PHE 92 H 0.19 0.18 0.16 -0.55 8.34 8.30 1zhqC1 PHE 92 HA -0.03 0.21 0.77 -0.75 4.62 4.82 1zhqC1 PHE 92 HB2 -0.01 0.17 -0.24 -0.04 3.15 3.02 1zhqC1 PHE 92 HB3 -0.01 0.00 0.02 -0.04 3.06 3.03 1zhqC1 PHE 92 HD2 -0.01 0.15 0.00 -0.04 7.28 7.38 1zhqC1 PHE 92 HE2 0.05 0.09 -0.05 -0.04 7.38 7.42 1zhqC1 PHE 92 HZ 0.06 0.04 -0.30 -0.04 7.32 7.07 1zhqC1 THR 93 H -0.15 0.55 0.26 -0.55 8.28 8.39 1zhqC1 THR 93 HA -0.19 0.15 0.48 -0.75 4.39 4.08 1zhqC1 THR 93 HB -0.14 0.00 0.04 -0.04 4.32 4.18 1zhqC1 THR 93 HG23 -0.08 0.04 -0.20 -0.04 1.22 0.93 1zhqC1 GLY 94 H -1.83 0.14 -0.07 -0.55 8.43 6.13 1zhqC1 GLY 94 HA2 -1.06 0.02 0.23 -0.51 4.01 2.70 1zhqC1 GLY 94 HA3 -0.38 0.23 0.84 -0.51 4.01 4.19 1zhqC1 GLN 95 H -0.25 0.05 -0.10 -0.55 8.47 7.63 1zhqC1 GLN 95 HA 0.06 0.17 0.76 -0.75 4.36 4.59 1zhqC1 GLN 95 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.08 1zhqC1 GLN 95 HB3 -0.03 0.03 0.01 -0.04 2.02 1.98 1zhqC1 GLN 95 HG2 -0.09 0.01 -0.15 -0.04 2.40 2.13 1zhqC1 GLN 95 HG3 -0.06 0.02 -0.05 -0.04 2.39 2.26 1zhqC1 GLN 95 HE21 -0.03 0.00 -0.09 -0.04 6.97 6.81 1zhqC1 GLN 95 HE22 -0.07 0.03 -0.23 -0.04 7.69 7.38 1zhqC1 TRP 96 H -0.08 0.34 0.25 -0.55 7.97 7.94 1zhqC1 TRP 96 HA 0.05 0.10 0.58 -0.75 4.62 4.60 1zhqC1 TRP 96 HB2 0.06 0.16 0.16 -0.04 3.23 3.57 1zhqC1 TRP 96 HB3 0.27 0.03 -0.25 -0.04 3.23 3.24 1zhqC1 TRP 96 HD1 0.17 0.19 -0.13 -0.04 7.22 7.41 1zhqC1 TRP 96 HE1 0.07 -0.05 0.00 -0.04 10.20 10.18 1zhqC1 TRP 96 HE3 -0.03 0.10 -0.23 -0.04 7.59 7.39 1zhqC1 TRP 96 HZ2 0.03 -0.16 -0.37 -0.04 7.44 6.90 1zhqC1 TRP 96 HZ3 -0.08 0.07 -0.18 -0.04 7.13 6.90 1zhqC1 TRP 96 HH2 -0.00 0.01 -0.34 -0.04 7.19 6.82 1zhqC1 ARG 97 H 0.18 0.64 0.33 -0.55 8.46 9.06 1zhqC1 ARG 97 HA -1.03 0.05 0.50 -0.75 4.34 3.10 1zhqC1 ARG 97 HB2 -0.30 0.03 0.11 -0.04 1.90 1.70 1zhqC1 ARG 97 HB3 -0.32 0.09 -0.20 -0.04 1.80 1.33 1zhqC1 ARG 97 HG2 -0.08 -0.06 -0.16 -0.04 1.67 1.34 1zhqC1 ARG 97 HG3 -0.09 0.01 -0.45 -0.04 1.67 1.11 1zhqC1 ARG 97 HD2 -0.12 0.05 -0.07 -0.04 3.22 3.04 1zhqC1 ARG 97 HD3 -0.12 -0.01 -0.11 -0.04 3.22 2.94 1zhqC1 THR 98 H -0.26 0.15 0.15 -0.55 8.28 7.78 1zhqC1 THR 98 HA 0.05 0.03 0.80 -0.75 4.39 4.53 1zhqC1 THR 98 HB -0.06 -0.00 0.14 -0.04 4.32 4.35 1zhqC1 THR 98 HG23 -0.08 0.01 -0.27 -0.04 1.22 0.84 1zhqC1 ILE 99 H -0.02 0.49 0.38 -0.55 8.25 8.55 1zhqC1 ILE 99 HA -0.04 0.22 0.94 -0.75 4.18 4.55 1zhqC1 ILE 99 HB -0.02 0.01 0.01 -0.04 1.89 1.85 1zhqC1 ILE 99 HG12 -0.00 -0.06 -0.26 -0.04 1.49 1.13 1zhqC1 ILE 99 HG13 -0.01 0.01 -0.17 -0.04 1.21 1.00 1zhqC1 ILE 99 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.70 1zhqC1 ILE 99 HD13 0.00 0.00 -0.16 -0.04 0.88 0.69 1zhqC1 VAL 100 H -0.04 0.43 0.16 -0.55 8.24 8.24 1zhqC1 VAL 100 HA -0.02 0.19 0.74 -0.75 4.13 4.28 1zhqC1 VAL 100 HB -0.03 -0.17 0.16 -0.04 2.12 2.04 1zhqC1 VAL 100 HG13 -0.01 0.05 -0.07 -0.04 0.97 0.90 1zhqC1 VAL 100 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 1zhqC1 GLU 101 H -0.02 0.19 0.02 -0.55 8.60 8.24 1zhqC1 GLU 101 HA -0.07 -0.03 0.37 -0.75 4.29 3.80 1zhqC1 GLU 101 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 1zhqC1 GLU 101 HB3 0.03 0.04 0.02 -0.04 1.99 2.03 1zhqC1 GLU 101 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1zhqC1 GLU 101 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1zhqC1 GLY 102 H -0.22 0.10 0.16 -0.55 8.43 7.92 1zhqC1 GLY 102 HA2 -0.32 -0.01 0.31 -0.51 4.01 3.49 1zhqC1 GLY 102 HA3 0.11 0.08 0.36 -0.51 4.01 4.05 1zhqC1 VAL 103 H -0.16 0.40 -0.35 -0.55 8.24 7.59 1zhqC1 VAL 103 HA -0.04 0.24 1.13 -0.75 4.13 4.70 1zhqC1 VAL 103 HB -0.03 -0.02 0.01 -0.04 2.12 2.03 1zhqC1 VAL 103 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1zhqC1 VAL 103 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 1zhqC1 MET 104 H -0.09 0.44 0.27 -0.55 8.47 8.53 1zhqC1 MET 104 HA -0.08 0.16 0.66 -0.75 4.52 4.51 1zhqC1 MET 104 HB2 -0.02 0.09 -0.26 -0.04 2.15 1.92 1zhqC1 MET 104 HB3 -0.02 -0.06 -0.01 -0.04 2.03 1.90 1zhqC1 MET 104 HG2 0.01 0.01 -0.06 -0.04 2.63 2.55 1zhqC1 MET 104 HG3 -0.00 0.08 -0.16 -0.04 2.56 2.44 1zhqC1 MET 104 HE3 0.01 0.05 0.01 -0.04 2.10 2.12 1zhqC1 SER 105 H -0.03 0.49 0.11 -0.55 8.46 8.48 1zhqC1 SER 105 HA 0.04 -0.06 1.10 -0.75 4.49 4.82 1zhqC1 SER 105 HB2 0.35 0.03 -0.15 -0.04 3.95 4.15 1zhqC1 SER 105 HB3 0.05 -0.21 -0.03 -0.04 3.93 3.70 1zhqC1 VAL 106 H 0.15 0.73 0.39 -0.55 8.24 8.96 1zhqC1 VAL 106 HA 0.05 0.19 0.99 -0.75 4.13 4.60 1zhqC1 VAL 106 HB 0.02 0.11 -0.05 -0.04 2.12 2.15 1zhqC1 VAL 106 HG13 0.02 -0.04 -0.35 -0.04 0.97 0.55 1zhqC1 VAL 106 HG23 0.03 0.01 -0.13 -0.04 0.95 0.81 1zhqC1 ILE 107 H 0.02 0.53 0.24 -0.55 8.25 8.49 1zhqC1 ILE 107 HA 0.32 0.14 1.12 -0.75 4.18 4.99 1zhqC1 ILE 107 HB 0.27 0.05 0.06 -0.04 1.89 2.22 1zhqC1 ILE 107 HG12 -0.04 0.03 -0.10 -0.04 1.49 1.34 1zhqC1 ILE 107 HG13 -0.04 -0.04 -0.18 -0.04 1.21 0.91 1zhqC1 ILE 107 HG23 -0.10 -0.02 -0.13 -0.04 0.93 0.64 1zhqC1 ILE 107 HD13 -0.08 0.01 -0.18 -0.04 0.88 0.60 1zhqC1 GLN 108 H 0.26 0.66 0.32 -0.55 8.47 9.16 1zhqC1 GLN 108 HA -0.01 0.23 0.86 -0.75 4.36 4.68 1zhqC1 GLN 108 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.02 1zhqC1 GLN 108 HB3 -0.01 -0.15 0.19 -0.04 2.02 2.01 1zhqC1 GLN 108 HG2 -0.07 0.09 -0.20 -0.04 2.40 2.19 1zhqC1 GLN 108 HG3 -0.07 0.02 -0.11 -0.04 2.39 2.19 1zhqC1 GLN 108 HE21 -0.07 -0.01 -0.08 -0.04 6.97 6.78 1zhqC1 GLN 108 HE22 -0.08 0.02 -0.14 -0.04 7.69 7.45 1zhqC1 ILE 109 H -0.10 0.72 0.43 -0.55 8.25 8.76 1zhqC1 ILE 109 HA -0.01 0.24 1.14 -0.75 4.18 4.80 1zhqC1 ILE 109 HB -0.24 0.03 -0.02 -0.04 1.89 1.62 1zhqC1 ILE 109 HG12 -0.24 0.05 0.02 -0.04 1.49 1.28 1zhqC1 ILE 109 HG13 -0.40 -0.06 -0.18 -0.04 1.21 0.53 1zhqC1 ILE 109 HG23 -0.13 -0.01 -0.24 -0.04 0.93 0.51 1zhqC1 ILE 109 HD13 -0.53 0.02 -0.14 -0.04 0.88 0.18 1zhqC1 LYS 110 H -0.08 0.64 0.30 -0.55 8.42 8.73 1zhqC1 LYS 110 HA -0.03 0.24 1.02 -0.75 4.32 4.80 1zhqC1 LYS 110 HB2 -0.03 -0.05 -0.10 -0.04 1.87 1.65 1zhqC1 LYS 110 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.75 1zhqC1 LYS 110 HG2 0.08 0.12 -0.51 -0.04 1.46 1.10 1zhqC1 LYS 110 HG3 0.05 -0.07 -0.13 -0.04 1.46 1.27 1zhqC1 LYS 110 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1zhqC1 LYS 110 HD3 0.03 0.03 -0.14 -0.04 1.68 1.56 1zhqC1 LYS 110 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1zhqC1 LYS 110 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.80 1zhqC1 TYR 111 H 0.26 0.67 0.31 -0.55 8.29 8.99 1zhqC1 TYR 111 HA 0.15 0.18 0.76 -0.75 4.56 4.90 1zhqC1 TYR 111 HB2 0.34 -0.11 0.11 -0.04 3.06 3.36 1zhqC1 TYR 111 HB3 0.26 0.07 -0.05 -0.04 2.98 3.21 1zhqC1 TYR 111 HD2 0.24 0.09 -0.04 -0.04 7.15 7.39 1zhqC1 TYR 111 HE2 0.14 0.11 -0.06 -0.04 6.85 7.00 1zhqC1 THR 112 H 0.30 0.34 0.16 -0.55 8.28 8.53 1zhqC1 THR 112 HA 0.13 0.30 0.93 -0.75 4.39 4.99 1zhqC1 THR 112 HB 0.12 0.11 0.04 -0.04 4.32 4.55 1zhqC1 THR 112 HG23 0.04 -0.01 -0.30 -0.04 1.22 0.90 1zhqC1 PHE 113 H -0.22 0.53 -0.08 -0.55 8.34 8.02 1zhqC1 PHE 113 HA 0.09 0.36 0.49 -0.75 4.62 4.81 1zhqC1 PHE 113 HB2 0.02 0.02 0.04 -0.04 3.15 3.19 1zhqC1 PHE 113 HB3 0.05 0.13 -0.27 -0.04 3.06 2.93 1zhqC1 PHE 113 HD2 0.01 -0.00 -0.26 -0.04 7.28 6.99 1zhqC1 PHE 113 HE2 -0.09 -0.01 -0.22 -0.04 7.38 7.01 1zhqC1 PHE 113 HZ -0.05 0.01 -0.11 -0.04 7.32 7.13