============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 8 1.040 -20.805 66.271 13.390 -99.200 -91.000 TRP6 8 1.020 -22.131 68.158 12.832 -99.200 -91.000 HIS 10 0.900 -26.250 60.176 11.751 -99.200 -91.000 PHE 24 1.000 -16.770 49.921 26.007 -99.200 -91.000 TYR 29 0.840 -16.530 56.452 11.559 -99.200 -91.000 PHE 38 1.000 -15.698 50.957 15.685 -99.200 -91.000 HIS 44 0.900 -20.464 42.445 21.378 -99.200 -91.000 TYR 45 0.840 -13.149 46.693 18.974 -99.200 -91.000 HIS 53 0.900 -30.366 55.526 -1.424 -99.200 -91.000 PHE 67 1.000 -11.387 54.548 8.773 -99.200 -91.000 PHE 68 1.000 -14.855 51.613 11.013 -99.200 -91.000 HIS 86 0.900 -23.226 39.686 1.266 -99.200 -91.000 PHE 95 1.000 -14.473 43.584 13.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qziC1 ALA 0 HA -0.00 -0.03 0.03 -0.75 4.34 3.58 2qziC1 ALA 0 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 2qziC1 LYS 2 HA -0.10 -0.11 0.20 -0.75 4.32 3.56 2qziC1 LYS 2 HB2 -0.03 0.01 -0.10 -0.04 1.87 1.71 2qziC1 LYS 2 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 2qziC1 LYS 2 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 2qziC1 LYS 2 HG3 -0.11 0.21 0.07 -0.04 1.46 1.59 2qziC1 LYS 2 HD2 -0.19 0.06 0.05 -0.04 1.69 1.57 2qziC1 LYS 2 HD3 -0.29 -0.22 0.13 -0.04 1.68 1.25 2qziC1 LYS 2 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2qziC1 LYS 2 HE3 0.06 0.04 -0.00 -0.04 2.99 3.04 2qziC1 LEU 3 H -0.35 0.05 0.09 -0.55 8.37 7.62 2qziC1 LEU 3 HA -0.10 0.37 0.80 -0.75 4.35 4.67 2qziC1 LEU 3 HB2 -1.16 -0.03 0.12 -0.04 1.64 0.53 2qziC1 LEU 3 HB3 -0.42 -0.02 -0.07 -0.04 1.64 1.09 2qziC1 LEU 3 HG -1.37 -0.01 -0.05 -0.04 1.64 0.16 2qziC1 LEU 3 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.66 2qziC1 LEU 3 HD23 -0.35 -0.01 -0.09 -0.04 0.89 0.40 2qziC1 ILE 4 H 0.05 0.49 0.37 -0.55 8.25 8.61 2qziC1 ILE 4 HA 0.07 0.14 0.84 -0.75 4.18 4.47 2qziC1 ILE 4 HB 0.05 -0.09 0.15 -0.04 1.89 1.96 2qziC1 ILE 4 HG12 0.03 0.04 -0.05 -0.04 1.49 1.47 2qziC1 ILE 4 HG13 0.02 0.14 -0.19 -0.04 1.21 1.14 2qziC1 ILE 4 HG23 0.08 0.02 -0.03 -0.04 0.93 0.96 2qziC1 ILE 4 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2qziC1 ASN 5 H 0.06 0.20 0.11 -0.55 8.53 8.35 2qziC1 ASN 5 HA -0.84 0.14 0.81 -0.75 4.76 4.12 2qziC1 ASN 5 HB2 -0.03 0.07 0.15 -0.04 2.88 3.03 2qziC1 ASN 5 HB3 0.00 0.01 0.21 -0.04 2.79 2.97 2qziC1 ASN 5 HD21 0.04 -0.00 0.04 -0.04 7.03 7.07 2qziC1 ASN 5 HD22 0.08 0.06 0.04 -0.04 7.74 7.88 2qziC1 THR 6 H -0.20 0.75 0.35 -0.55 8.28 8.63 2qziC1 THR 6 HA -0.05 0.22 0.84 -0.75 4.39 4.64 2qziC1 THR 6 HB -0.16 -0.04 0.07 -0.04 4.32 4.16 2qziC1 THR 6 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 2qziC1 THR 7 H -0.05 0.19 0.06 -0.55 8.28 7.93 2qziC1 THR 7 HA 0.06 0.03 0.38 -0.75 4.39 4.10 2qziC1 THR 7 HB 0.10 0.04 0.13 -0.04 4.32 4.55 2qziC1 THR 7 HG23 0.09 0.04 0.04 -0.04 1.22 1.35 2qziC1 TRP 8 H 0.32 0.12 -0.28 -0.55 7.97 7.59 2qziC1 TRP 8 HA -0.01 0.07 0.28 -0.75 4.62 4.19 2qziC1 TRP 8 HB2 -0.02 0.03 0.07 -0.04 3.23 3.27 2qziC1 TRP 8 HB3 -0.02 0.00 0.07 -0.04 3.23 3.23 2qziC1 TRP 8 HD1 -0.05 -0.04 -0.06 -0.04 7.22 7.04 2qziC1 TRP 8 HE1 -0.04 0.07 0.03 -0.04 10.20 10.22 2qziC1 TRP 8 HE3 -0.03 -0.02 -0.13 -0.04 7.59 7.37 2qziC1 TRP 8 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.37 2qziC1 TRP 8 HZ3 -0.03 -0.00 -0.03 -0.04 7.13 7.02 2qziC1 TRP 8 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.11 2qziC1 THR 9 H -0.87 0.45 -0.32 -0.55 8.28 7.00 2qziC1 THR 9 HA -0.75 0.12 0.65 -0.75 4.39 3.66 2qziC1 THR 9 HB -0.81 -0.02 0.17 -0.04 4.32 3.61 2qziC1 THR 9 HG23 -1.91 -0.01 0.01 -0.04 1.22 -0.73 2qziC1 HIS 10 H -0.18 0.57 -0.31 -0.55 8.41 7.94 2qziC1 HIS 10 HA -0.09 0.12 0.83 -0.75 4.63 4.73 2qziC1 HIS 10 HB2 -0.07 0.05 0.08 -0.04 3.26 3.28 2qziC1 HIS 10 HB3 -0.05 -0.12 0.16 -0.04 3.20 3.15 2qziC1 HIS 10 HD2 -0.08 -0.01 -0.01 -0.04 6.97 6.83 2qziC1 HIS 10 HE1 -0.09 -0.00 -0.10 -0.04 7.75 7.51 2qziC1 GLN 11 H -0.01 0.25 -0.07 -0.55 8.47 8.09 2qziC1 GLN 11 HA 0.05 0.11 0.33 -0.75 4.36 4.09 2qziC1 GLN 11 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 2qziC1 GLN 11 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 2qziC1 GLN 11 HG2 0.05 0.12 0.02 -0.04 2.40 2.55 2qziC1 GLN 11 HG3 0.07 0.04 0.04 -0.04 2.39 2.50 2qziC1 GLN 11 HE21 0.08 -0.02 -0.10 -0.04 6.97 6.89 2qziC1 GLN 11 HE22 0.07 0.26 -0.19 -0.04 7.69 7.79 2qziC1 GLU 12 H 0.02 0.11 -0.04 -0.55 8.60 8.14 2qziC1 GLU 12 HA 0.02 0.11 0.56 -0.75 4.29 4.23 2qziC1 GLU 12 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 2qziC1 GLU 12 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 2qziC1 GLU 12 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 2qziC1 GLU 12 HG3 0.01 0.01 -0.25 -0.04 2.34 2.07 2qziC1 LEU 13 H 0.03 0.10 -0.19 -0.55 8.37 7.76 2qziC1 LEU 13 HA -0.00 0.05 0.36 -0.75 4.35 4.00 2qziC1 LEU 13 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2qziC1 LEU 13 HB3 0.02 0.15 0.11 -0.04 1.64 1.88 2qziC1 LEU 13 HG -0.03 0.01 -0.15 -0.04 1.64 1.43 2qziC1 LEU 13 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2qziC1 LEU 13 HD23 -0.14 0.00 -0.04 -0.04 0.89 0.66 2qziC1 VAL 14 H 0.04 0.49 -0.16 -0.55 8.24 8.06 2qziC1 VAL 14 HA 0.02 -0.03 0.15 -0.75 4.13 3.51 2qziC1 VAL 14 HB 0.05 0.04 0.17 -0.04 2.12 2.34 2qziC1 VAL 14 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.88 2qziC1 VAL 14 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 2qziC1 ASN 15 H 0.02 0.61 -0.08 -0.55 8.53 8.53 2qziC1 ASN 15 HA 0.02 0.02 0.44 -0.75 4.76 4.48 2qziC1 ASN 15 HB2 0.02 0.09 0.16 -0.04 2.88 3.11 2qziC1 ASN 15 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.73 2qziC1 ASN 15 HD21 0.03 -0.09 0.00 -0.04 7.03 6.94 2qziC1 ASN 15 HD22 0.03 0.02 -0.07 -0.04 7.74 7.67 2qziC1 ASN 16 H 0.01 0.62 -0.04 -0.55 8.53 8.57 2qziC1 ASN 16 HA 0.00 0.04 0.61 -0.75 4.76 4.66 2qziC1 ASN 16 HB2 0.00 0.11 0.09 -0.04 2.88 3.04 2qziC1 ASN 16 HB3 -0.00 -0.04 -0.09 -0.04 2.79 2.62 2qziC1 ASN 16 HD21 0.00 -0.06 -0.09 -0.04 7.03 6.84 2qziC1 ASN 16 HD22 -0.00 -0.03 -0.11 -0.04 7.74 7.56 2qziC1 GLN 17 H -0.00 0.55 -0.15 -0.55 8.47 8.33 2qziC1 GLN 17 HA -0.01 0.03 0.48 -0.75 4.36 4.10 2qziC1 GLN 17 HB2 -0.01 0.11 0.08 -0.04 2.15 2.29 2qziC1 GLN 17 HB3 -0.03 -0.06 -0.06 -0.04 2.02 1.83 2qziC1 GLN 17 HG2 -0.01 0.13 -0.03 -0.04 2.40 2.45 2qziC1 GLN 17 HG3 -0.02 -0.08 -0.10 -0.04 2.39 2.15 2qziC1 GLN 17 HE21 -0.01 -0.00 -0.09 -0.04 6.97 6.82 2qziC1 GLN 17 HE22 -0.01 -0.01 -0.10 -0.04 7.69 7.52 2qziC1 LEU 18 H -0.00 0.70 0.12 -0.55 8.37 8.64 2qziC1 LEU 18 HA -0.01 0.13 0.45 -0.75 4.35 4.17 2qziC1 LEU 18 HB2 0.02 -0.01 0.13 -0.04 1.64 1.73 2qziC1 LEU 18 HB3 0.03 0.01 -0.02 -0.04 1.64 1.62 2qziC1 LEU 18 HG 0.01 0.13 0.03 -0.04 1.64 1.77 2qziC1 LEU 18 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 2qziC1 LEU 18 HD23 0.01 -0.02 -0.33 -0.04 0.89 0.51 2qziC1 ASP 19 H 0.01 0.52 -0.27 -0.55 8.40 8.11 2qziC1 ASP 19 HA 0.01 0.08 0.37 -0.75 4.63 4.34 2qziC1 ASP 19 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 2qziC1 ASP 19 HB3 0.01 -0.08 0.09 -0.04 2.70 2.67 2qziC1 ASN 20 H -0.00 0.20 -0.42 -0.55 8.53 7.76 2qziC1 ASN 20 HA 0.00 0.18 0.97 -0.75 4.76 5.15 2qziC1 ASN 20 HB2 -0.00 0.19 0.10 -0.04 2.88 3.14 2qziC1 ASN 20 HB3 -0.00 -0.11 0.15 -0.04 2.79 2.79 2qziC1 ASN 20 HD21 0.00 -0.10 -0.03 -0.04 7.03 6.87 2qziC1 ASN 20 HD22 0.00 0.45 0.16 -0.04 7.74 8.31 2qziC1 THR 21 H -0.01 0.43 -0.03 -0.55 8.28 8.12 2qziC1 THR 21 HA -0.00 0.15 0.78 -0.75 4.39 4.57 2qziC1 THR 21 HB -0.01 -0.13 0.17 -0.04 4.32 4.30 2qziC1 THR 21 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.06 2qziC1 ASP 22 H 0.00 0.08 0.11 -0.55 8.40 8.05 2qziC1 ASP 22 HA 0.01 0.16 0.54 -0.75 4.63 4.59 2qziC1 ASP 22 HB2 0.03 0.00 0.16 -0.04 2.71 2.86 2qziC1 ASP 22 HB3 0.04 -0.00 0.10 -0.04 2.70 2.79 2qziC1 ALA 23 H -0.10 -0.05 -0.35 -0.55 8.40 7.35 2qziC1 ALA 23 HA -0.41 0.10 0.58 -0.75 4.34 3.86 2qziC1 ALA 23 HB3 -0.19 -0.01 -0.10 -0.04 1.41 1.07 2qziC1 PHE 24 H -1.03 0.44 0.46 -0.55 8.34 7.65 2qziC1 PHE 24 HA -0.03 0.25 0.78 -0.75 4.62 4.86 2qziC1 PHE 24 HB2 -0.03 -0.06 0.16 -0.04 3.15 3.18 2qziC1 PHE 24 HB3 -0.04 0.08 0.11 -0.04 3.06 3.17 2qziC1 PHE 24 HD2 -0.05 0.02 -0.16 -0.04 7.28 7.06 2qziC1 PHE 24 HE2 -0.08 -0.04 -0.17 -0.04 7.38 7.05 2qziC1 PHE 24 HZ -0.15 -0.01 -0.19 -0.04 7.32 6.93 2qziC1 LEU 25 H -0.46 0.33 0.30 -0.55 8.37 8.00 2qziC1 LEU 25 HA 0.04 0.00 0.73 -0.75 4.35 4.37 2qziC1 LEU 25 HB2 0.16 0.00 0.03 -0.04 1.64 1.79 2qziC1 LEU 25 HB3 -0.15 0.00 0.14 -0.04 1.64 1.60 2qziC1 LEU 25 HG -0.02 0.00 -0.38 -0.04 1.64 1.20 2qziC1 LEU 25 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 2qziC1 LEU 25 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.94 2qziC1 VAL 26 H 0.03 0.32 0.08 -0.55 8.24 8.12 2qziC1 VAL 26 HA -0.06 0.29 1.01 -0.75 4.13 4.61 2qziC1 VAL 26 HB 0.01 0.00 0.10 -0.04 2.12 2.19 2qziC1 VAL 26 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2qziC1 VAL 26 HG23 -0.06 -0.02 -0.33 -0.04 0.95 0.50 2qziC1 GLU 27 H 0.14 0.78 0.38 -0.55 8.60 9.36 2qziC1 GLU 27 HA 0.13 0.14 0.82 -0.75 4.29 4.62 2qziC1 GLU 27 HB2 0.64 0.03 0.03 -0.04 2.09 2.76 2qziC1 GLU 27 HB3 0.26 -0.02 0.05 -0.04 1.99 2.24 2qziC1 GLU 27 HG2 0.17 -0.02 0.09 -0.04 2.34 2.54 2qziC1 GLU 27 HG3 0.22 -0.03 -0.41 -0.04 2.34 2.07 2qziC1 THR 28 H 0.05 0.08 0.25 -0.55 8.28 8.11 2qziC1 THR 28 HA 0.20 0.36 1.07 -0.75 4.39 5.27 2qziC1 THR 28 HB 0.03 0.11 0.09 -0.04 4.32 4.51 2qziC1 THR 28 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 2qziC1 TYR 29 H 0.31 0.65 0.39 -0.55 8.29 9.09 2qziC1 TYR 29 HA 0.09 0.12 0.99 -0.75 4.56 5.01 2qziC1 TYR 29 HB2 0.17 -0.06 -0.02 -0.04 3.06 3.11 2qziC1 TYR 29 HB3 0.03 0.14 -0.02 -0.04 2.98 3.09 2qziC1 TYR 29 HD2 0.12 -0.02 -0.49 -0.04 7.15 6.72 2qziC1 TYR 29 HE2 0.26 0.01 -0.16 -0.04 6.85 6.92 2qziC1 SER 30 H 0.11 0.40 0.33 -0.55 8.46 8.75 2qziC1 SER 30 HA 0.08 0.24 1.08 -0.75 4.49 5.14 2qziC1 SER 30 HB2 0.04 0.33 0.13 -0.04 3.95 4.40 2qziC1 SER 30 HB3 0.05 -0.08 0.09 -0.04 3.93 3.96 2qziC1 ALA 31 H 0.04 0.88 0.04 -0.55 8.40 8.80 2qziC1 ALA 31 HA -0.02 0.25 0.66 -0.75 4.34 4.47 2qziC1 ALA 31 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.33 2qziC1 GLY 32 H 0.00 0.30 -0.02 -0.55 8.43 8.16 2qziC1 GLY 32 HA2 -0.00 0.09 0.31 -0.51 4.01 3.90 2qziC1 GLY 32 HA3 -0.00 -0.00 0.62 -0.51 4.01 4.11 2qziC1 ASN 33 H -0.01 0.13 0.16 -0.55 8.53 8.26 2qziC1 ASN 33 HA 0.01 0.20 0.67 -0.75 4.76 4.88 2qziC1 ASN 33 HB2 -0.07 -0.02 0.19 -0.04 2.88 2.94 2qziC1 ASN 33 HB3 -0.06 0.01 0.07 -0.04 2.79 2.77 2qziC1 ASN 33 HD21 -0.09 -0.00 -0.02 -0.04 7.03 6.88 2qziC1 ASN 33 HD22 -0.18 0.03 0.02 -0.04 7.74 7.57 2qziC1 THR 34 H 0.02 0.39 -0.29 -0.55 8.28 7.85 2qziC1 THR 34 HA 0.04 0.13 0.93 -0.75 4.39 4.73 2qziC1 THR 34 HB 0.02 0.18 0.13 -0.04 4.32 4.61 2qziC1 THR 34 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 2qziC1 ASP 35 H 0.03 0.68 0.41 -0.55 8.40 8.97 2qziC1 ASP 35 HA 0.05 0.22 1.03 -0.75 4.63 5.18 2qziC1 ASP 35 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 2qziC1 ASP 35 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 2qziC1 VAL 36 H 0.09 0.50 0.39 -0.55 8.24 8.68 2qziC1 VAL 36 HA 0.04 0.39 1.07 -0.75 4.13 4.88 2qziC1 VAL 36 HB 0.22 -0.07 0.08 -0.04 2.12 2.32 2qziC1 VAL 36 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 2qziC1 VAL 36 HG23 0.08 -0.00 -0.31 -0.04 0.95 0.67 2qziC1 VAL 37 H 0.03 0.57 0.43 -0.55 8.24 8.73 2qziC1 VAL 37 HA 0.12 0.21 1.03 -0.75 4.13 4.73 2qziC1 VAL 37 HB 0.02 -0.05 0.15 -0.04 2.12 2.19 2qziC1 VAL 37 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2qziC1 VAL 37 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 2qziC1 PHE 38 H 0.27 0.83 0.34 -0.55 8.34 9.22 2qziC1 PHE 38 HA -0.10 0.34 1.07 -0.75 4.62 5.18 2qziC1 PHE 38 HB2 -0.34 -0.02 -0.06 -0.04 3.15 2.69 2qziC1 PHE 38 HB3 0.27 -0.07 0.06 -0.04 3.06 3.27 2qziC1 PHE 38 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.17 2qziC1 PHE 38 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 2qziC1 PHE 38 HZ 0.10 0.09 -0.20 -0.04 7.32 7.27 2qziC1 THR 39 H -0.26 0.64 0.38 -0.55 8.28 8.49 2qziC1 THR 39 HA -0.42 0.28 1.05 -0.75 4.39 4.56 2qziC1 THR 39 HB -0.27 0.10 0.19 -0.04 4.32 4.30 2qziC1 THR 39 HG23 -0.09 -0.03 -0.22 -0.04 1.22 0.84 2qziC1 GLN 40 H -0.49 0.48 0.40 -0.55 8.47 8.32 2qziC1 GLN 40 HA -0.58 0.22 0.96 -0.75 4.36 4.21 2qziC1 GLN 40 HB2 -0.35 -0.01 -0.03 -0.04 2.15 1.72 2qziC1 GLN 40 HB3 -0.58 -0.10 0.11 -0.04 2.02 1.40 2qziC1 GLN 40 HG2 -0.58 0.16 -0.05 -0.04 2.40 1.88 2qziC1 GLN 40 HG3 -1.49 -0.00 0.03 -0.04 2.39 0.89 2qziC1 GLN 40 HE21 0.07 -0.03 -0.03 -0.04 6.97 6.94 2qziC1 GLN 40 HE22 -0.25 0.06 -0.05 -0.04 7.69 7.40 2qziC1 ALA 41 H -0.66 0.76 0.30 -0.55 8.40 8.25 2qziC1 ALA 41 HA -0.74 0.14 0.72 -0.75 4.34 3.71 2qziC1 ALA 41 HB3 -0.52 0.01 -0.15 -0.04 1.41 0.71 2qziC1 PRO 42 HA 0.11 -0.02 0.61 -0.51 4.44 4.62 2qziC1 PRO 42 HB2 0.08 0.03 0.11 -0.04 2.28 2.47 2qziC1 PRO 42 HB3 0.08 -0.01 0.11 -0.04 2.02 2.16 2qziC1 PRO 42 HG2 0.11 0.06 0.11 -0.04 2.03 2.26 2qziC1 PRO 42 HG3 0.19 0.00 0.10 -0.04 2.03 2.28 2qziC1 PRO 42 HD2 0.05 0.15 0.25 -0.04 3.68 4.09 2qziC1 PRO 42 HD3 0.28 0.14 0.20 -0.04 3.65 4.23 2qziC1 LYS 43 H 0.04 0.39 0.16 -0.55 8.42 8.45 2qziC1 LYS 43 HA 0.07 0.06 0.26 -0.75 4.32 3.96 2qziC1 LYS 43 HB2 0.15 0.23 -0.09 -0.04 1.87 2.12 2qziC1 LYS 43 HB3 0.06 -0.01 0.12 -0.04 1.79 1.93 2qziC1 LYS 43 HG2 0.06 -0.07 -0.35 -0.04 1.46 1.06 2qziC1 LYS 43 HG3 0.04 0.00 -0.09 -0.04 1.46 1.37 2qziC1 LYS 43 HD2 0.05 0.21 -0.07 -0.04 1.69 1.83 2qziC1 LYS 43 HD3 0.05 -0.20 -0.18 -0.04 1.68 1.31 2qziC1 LYS 43 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2qziC1 LYS 43 HE3 0.03 0.15 -0.06 -0.04 2.99 3.07 2qziC1 HIS 44 H -0.05 0.42 -0.29 -0.55 8.41 7.95 2qziC1 HIS 44 HA 0.07 0.32 0.62 -0.75 4.63 4.89 2qziC1 HIS 44 HB2 0.05 0.07 -0.09 -0.04 3.26 3.25 2qziC1 HIS 44 HB3 0.02 0.10 -0.04 -0.04 3.20 3.24 2qziC1 HIS 44 HD2 -0.04 0.21 -0.13 -0.04 6.97 6.96 2qziC1 HIS 44 HE1 -0.05 -0.05 -0.12 -0.04 7.75 7.49 2qziC1 TYR 45 H 0.39 0.50 0.29 -0.55 8.29 8.92 2qziC1 TYR 45 HA -0.19 0.21 1.08 -0.75 4.56 4.91 2qziC1 TYR 45 HB2 0.18 -0.08 0.06 -0.04 3.06 3.18 2qziC1 TYR 45 HB3 -0.00 0.07 0.12 -0.04 2.98 3.12 2qziC1 TYR 45 HD2 -0.06 0.09 -0.02 -0.04 7.15 7.12 2qziC1 TYR 45 HE2 0.10 0.05 -0.03 -0.04 6.85 6.93 2qziC1 GLU 46 H -0.01 0.58 0.32 -0.55 8.60 8.95 2qziC1 GLU 46 HA 0.25 0.31 0.99 -0.75 4.29 5.09 2qziC1 GLU 46 HB2 -0.01 -0.10 -0.03 -0.04 2.09 1.91 2qziC1 GLU 46 HB3 0.06 0.04 -0.04 -0.04 1.99 2.01 2qziC1 GLU 46 HG2 0.07 -0.04 -0.49 -0.04 2.34 1.84 2qziC1 GLU 46 HG3 0.08 -0.03 -0.16 -0.04 2.34 2.20 2qziC1 LEU 47 H 0.18 0.63 0.39 -0.55 8.37 9.03 2qziC1 LEU 47 HA 0.05 0.29 1.12 -0.75 4.35 5.05 2qziC1 LEU 47 HB2 0.22 -0.01 0.16 -0.04 1.64 1.97 2qziC1 LEU 47 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 2qziC1 LEU 47 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 2qziC1 LEU 47 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2qziC1 LEU 47 HD23 -1.05 0.01 -0.01 -0.04 0.89 -0.20 2qziC1 LEU 48 H 0.01 0.68 0.39 -0.55 8.37 8.91 2qziC1 LEU 48 HA 0.01 0.26 1.07 -0.75 4.35 4.93 2qziC1 LEU 48 HB2 0.01 -0.11 0.22 -0.04 1.64 1.71 2qziC1 LEU 48 HB3 -0.00 0.02 -0.00 -0.04 1.64 1.62 2qziC1 LEU 48 HG -0.00 -0.03 -0.05 -0.04 1.64 1.52 2qziC1 LEU 48 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2qziC1 LEU 48 HD23 0.01 0.00 -0.29 -0.04 0.89 0.57 2qziC1 ILE 49 H 0.00 0.70 0.36 -0.55 8.25 8.76 2qziC1 ILE 49 HA 0.02 0.29 1.06 -0.75 4.18 4.80 2qziC1 ILE 49 HB 0.02 -0.03 0.16 -0.04 1.89 2.00 2qziC1 ILE 49 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 2qziC1 ILE 49 HG13 0.00 -0.11 -0.47 -0.04 1.21 0.59 2qziC1 ILE 49 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 2qziC1 ILE 49 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 2qziC1 SER 50 H 0.01 0.73 0.43 -0.55 8.46 9.09 2qziC1 SER 50 HA -0.01 0.24 0.84 -0.75 4.49 4.80 2qziC1 SER 50 HB2 -0.02 0.04 0.08 -0.04 3.95 4.02 2qziC1 SER 50 HB3 -0.02 -0.01 -0.10 -0.04 3.93 3.76 2qziC1 ASN 51 H -0.00 0.58 0.32 -0.55 8.53 8.88 2qziC1 ASN 51 HA 0.05 0.14 1.04 -0.75 4.76 5.24 2qziC1 ASN 51 HB2 0.03 -0.04 -0.23 -0.04 2.88 2.61 2qziC1 ASN 51 HB3 0.03 0.30 0.06 -0.04 2.79 3.14 2qziC1 ASN 51 HD21 0.04 -0.06 -0.22 -0.04 7.03 6.75 2qziC1 ASN 51 HD22 0.04 -0.04 -0.15 -0.04 7.74 7.55 2qziC1 LYS 52 H 0.09 0.21 0.22 -0.55 8.42 8.38 2qziC1 LYS 52 HA -0.09 0.12 0.39 -0.75 4.32 3.99 2qziC1 LYS 52 HB2 -0.35 -0.00 0.16 -0.04 1.87 1.63 2qziC1 LYS 52 HB3 -0.42 0.03 0.04 -0.04 1.79 1.40 2qziC1 LYS 52 HG2 -0.09 0.02 0.03 -0.04 1.46 1.38 2qziC1 LYS 52 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 2qziC1 LYS 52 HD2 -0.08 0.01 0.03 -0.04 1.69 1.60 2qziC1 LYS 52 HD3 -0.09 0.01 0.01 -0.04 1.68 1.56 2qziC1 LYS 52 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2qziC1 LYS 52 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 2qziC1 HIS 53 H 0.23 0.01 -0.09 -0.55 8.41 8.01 2qziC1 HIS 53 HA -0.00 0.20 0.51 -0.75 4.63 4.58 2qziC1 HIS 53 HB2 -0.00 0.00 -0.04 -0.04 3.26 3.18 2qziC1 HIS 53 HB3 -0.00 0.03 0.06 -0.04 3.20 3.25 2qziC1 HIS 53 HD2 -0.00 0.03 -0.01 -0.04 6.97 6.94 2qziC1 HIS 53 HE1 -0.00 0.03 0.05 -0.04 7.75 7.79 2qziC1 ARG 54 H 0.08 0.16 -0.10 -0.55 8.46 8.05 2qziC1 ARG 54 HA 0.03 0.15 0.65 -0.75 4.34 4.42 2qziC1 ARG 54 HB2 0.03 -0.05 0.11 -0.04 1.90 1.94 2qziC1 ARG 54 HB3 0.05 0.10 -0.15 -0.04 1.80 1.75 2qziC1 ARG 54 HG2 0.05 -0.10 -0.16 -0.04 1.67 1.42 2qziC1 ARG 54 HG3 0.04 0.04 -0.25 -0.04 1.67 1.47 2qziC1 ARG 54 HD2 0.02 0.07 -0.04 -0.04 3.22 3.22 2qziC1 ARG 54 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 2qziC1 ALA 55 H 0.02 0.10 0.07 -0.55 8.40 8.04 2qziC1 ALA 55 HA 0.01 0.09 0.33 -0.75 4.34 4.01 2qziC1 ALA 55 HB3 0.03 0.02 0.00 -0.04 1.41 1.41 2qziC1 VAL 56 H 0.00 0.49 0.21 -0.55 8.24 8.39 2qziC1 VAL 56 HA 0.03 0.02 0.67 -0.75 4.13 4.10 2qziC1 VAL 56 HB 0.02 0.12 0.10 -0.04 2.12 2.31 2qziC1 VAL 56 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 2qziC1 VAL 56 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 2qziC1 LYS 57 H 0.03 0.11 0.09 -0.55 8.42 8.10 2qziC1 LYS 57 HA 0.04 0.17 0.54 -0.75 4.32 4.32 2qziC1 LYS 57 HB2 0.02 0.00 0.14 -0.04 1.87 1.99 2qziC1 LYS 57 HB3 0.02 -0.17 0.06 -0.04 1.79 1.66 2qziC1 LYS 57 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 2qziC1 LYS 57 HG3 0.03 0.08 -0.07 -0.04 1.46 1.46 2qziC1 LYS 57 HD2 0.02 0.15 0.02 -0.04 1.69 1.83 2qziC1 LYS 57 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 2qziC1 LYS 57 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 2qziC1 LYS 57 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2qziC1 ASP 58 H 0.03 0.23 0.15 -0.55 8.40 8.25 2qziC1 ASP 58 HA 0.03 0.16 0.34 -0.75 4.63 4.41 2qziC1 ASP 58 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 2qziC1 ASP 58 HB3 -0.00 0.07 0.05 -0.04 2.70 2.77 2qziC1 ASN 59 H 0.02 0.06 -0.17 -0.55 8.53 7.89 2qziC1 ASN 59 HA 0.02 0.00 0.43 -0.75 4.76 4.45 2qziC1 ASN 59 HB2 0.01 0.00 0.04 -0.04 2.88 2.89 2qziC1 ASN 59 HB3 0.01 0.00 0.07 -0.04 2.79 2.83 2qziC1 ASN 59 HD21 0.01 0.08 -0.07 -0.04 7.03 7.01 2qziC1 ASN 59 HD22 0.01 -0.09 -0.00 -0.04 7.74 7.62 2qziC1 GLU 60 H 0.02 0.06 -0.17 -0.55 8.60 7.97 2qziC1 GLU 60 HA 0.02 0.12 0.65 -0.75 4.29 4.32 2qziC1 GLU 60 HB2 0.01 0.07 0.07 -0.04 2.09 2.21 2qziC1 GLU 60 HB3 0.02 -0.11 0.10 -0.04 1.99 1.96 2qziC1 GLU 60 HG2 0.03 0.06 -0.25 -0.04 2.34 2.14 2qziC1 GLU 60 HG3 0.02 0.04 -0.10 -0.04 2.34 2.27 2qziC1 LEU 61 H 0.04 0.51 -0.29 -0.55 8.37 8.08 2qziC1 LEU 61 HA 0.05 0.05 0.45 -0.75 4.35 4.15 2qziC1 LEU 61 HB2 0.06 0.12 0.01 -0.04 1.64 1.79 2qziC1 LEU 61 HB3 0.04 0.23 0.12 -0.04 1.64 1.99 2qziC1 LEU 61 HG 0.08 0.00 -0.07 -0.04 1.64 1.61 2qziC1 LEU 61 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.86 2qziC1 LEU 61 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 2qziC1 GLU 62 H 0.04 0.39 -0.17 -0.55 8.60 8.31 2qziC1 GLU 62 HA 0.05 0.04 0.35 -0.75 4.29 3.97 2qziC1 GLU 62 HB2 0.03 0.03 0.21 -0.04 2.09 2.32 2qziC1 GLU 62 HB3 0.03 0.02 -0.10 -0.04 1.99 1.89 2qziC1 GLU 62 HG2 0.02 0.20 0.05 -0.04 2.34 2.57 2qziC1 GLU 62 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 2qziC1 VAL 63 H 0.03 0.52 -0.04 -0.55 8.24 8.21 2qziC1 VAL 63 HA 0.04 0.04 0.48 -0.75 4.13 3.94 2qziC1 VAL 63 HB 0.02 0.01 0.15 -0.04 2.12 2.26 2qziC1 VAL 63 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2qziC1 VAL 63 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 2qziC1 ILE 64 H 0.06 0.48 -0.32 -0.55 8.25 7.93 2qziC1 ILE 64 HA 0.10 0.01 0.34 -0.75 4.18 3.88 2qziC1 ILE 64 HB 0.09 0.13 0.12 -0.04 1.89 2.19 2qziC1 ILE 64 HG12 0.02 -0.05 -0.07 -0.04 1.49 1.36 2qziC1 ILE 64 HG13 0.03 0.06 0.04 -0.04 1.21 1.30 2qziC1 ILE 64 HG23 0.18 -0.02 -0.18 -0.04 0.93 0.87 2qziC1 ILE 64 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 2qziC1 ARG 65 H 0.11 0.76 0.01 -0.55 8.46 8.78 2qziC1 ARG 65 HA 0.20 -0.00 0.33 -0.75 4.34 4.12 2qziC1 ARG 65 HB2 0.11 0.04 0.05 -0.04 1.90 2.05 2qziC1 ARG 65 HB3 0.10 0.05 0.07 -0.04 1.80 1.97 2qziC1 ARG 65 HG2 0.20 -0.02 -0.13 -0.04 1.67 1.67 2qziC1 ARG 65 HG3 0.28 -0.03 -0.00 -0.04 1.67 1.87 2qziC1 ARG 65 HD2 0.11 0.01 -0.09 -0.04 3.22 3.21 2qziC1 ARG 65 HD3 0.07 -0.02 -0.08 -0.04 3.22 3.15 2qziC1 GLU 66 H 0.09 0.70 -0.22 -0.55 8.60 8.63 2qziC1 GLU 66 HA 0.05 0.02 0.36 -0.75 4.29 3.96 2qziC1 GLU 66 HB2 0.05 0.10 0.10 -0.04 2.09 2.30 2qziC1 GLU 66 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 2qziC1 GLU 66 HG2 0.04 0.08 0.01 -0.04 2.34 2.44 2qziC1 GLU 66 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 2qziC1 PHE 67 H 0.17 0.47 -0.20 -0.55 8.34 8.22 2qziC1 PHE 67 HA -0.15 0.03 0.42 -0.75 4.62 4.17 2qziC1 PHE 67 HB2 -0.14 0.01 0.10 -0.04 3.15 3.07 2qziC1 PHE 67 HB3 -0.18 0.08 0.14 -0.04 3.06 3.07 2qziC1 PHE 67 HD2 -0.87 0.03 -0.16 -0.04 7.28 6.24 2qziC1 PHE 67 HE2 -0.85 0.00 -0.08 -0.04 7.38 6.41 2qziC1 PHE 67 HZ -0.25 -0.00 -0.08 -0.04 7.32 6.95 2qziC1 PHE 68 H 0.23 0.50 -0.17 -0.55 8.34 8.34 2qziC1 PHE 68 HA -0.48 0.01 0.63 -0.75 4.62 4.02 2qziC1 PHE 68 HB2 -0.18 0.17 0.12 -0.04 3.15 3.23 2qziC1 PHE 68 HB3 -0.48 -0.04 -0.04 -0.04 3.06 2.45 2qziC1 PHE 68 HD2 -0.76 0.20 -0.02 -0.04 7.28 6.66 2qziC1 PHE 68 HE2 -0.60 -0.02 -0.11 -0.04 7.38 6.61 2qziC1 PHE 68 HZ -0.98 -0.04 -0.16 -0.04 7.32 6.10 2qziC1 LEU 69 H -0.02 0.54 -0.03 -0.55 8.37 8.31 2qziC1 LEU 69 HA -0.19 -0.01 0.46 -0.75 4.35 3.85 2qziC1 LEU 69 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 2qziC1 LEU 69 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.54 2qziC1 LEU 69 HG 0.03 0.04 0.03 -0.04 1.64 1.69 2qziC1 LEU 69 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.93 2qziC1 LEU 69 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.77 2qziC1 LYS 70 H -0.18 0.43 -0.31 -0.55 8.42 7.81 2qziC1 LYS 70 HA -0.12 0.08 0.63 -0.75 4.32 4.15 2qziC1 LYS 70 HB2 -0.10 -0.03 0.06 -0.04 1.87 1.76 2qziC1 LYS 70 HB3 -0.21 0.06 0.10 -0.04 1.79 1.70 2qziC1 LYS 70 HG2 -0.16 0.01 -0.18 -0.04 1.46 1.09 2qziC1 LYS 70 HG3 -0.09 -0.04 0.06 -0.04 1.46 1.34 2qziC1 LYS 70 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 2qziC1 LYS 70 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.51 2qziC1 LYS 70 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 2qziC1 LYS 70 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 2qziC1 ARG 71 H -0.45 0.20 -0.11 -0.55 8.46 7.55 2qziC1 ARG 71 HA -0.27 0.28 1.11 -0.75 4.34 4.71 2qziC1 ARG 71 HB2 -1.20 0.11 0.07 -0.04 1.90 0.84 2qziC1 ARG 71 HB3 -0.50 -0.07 0.08 -0.04 1.80 1.27 2qziC1 ARG 71 HG2 -0.28 0.05 -0.16 -0.04 1.67 1.23 2qziC1 ARG 71 HG3 -0.49 -0.02 -0.12 -0.04 1.67 1.00 2qziC1 ARG 71 HD2 -0.50 -0.02 -0.00 -0.04 3.22 2.65 2qziC1 ARG 71 HD3 -0.32 -0.02 -0.00 -0.04 3.22 2.83 2qziC1 LYS 72 H -0.34 0.30 0.16 -0.55 8.42 7.98 2qziC1 LYS 72 HA -0.12 0.15 0.79 -0.75 4.32 4.38 2qziC1 LYS 72 HB2 -0.42 0.00 0.07 -0.04 1.87 1.48 2qziC1 LYS 72 HB3 -0.35 -0.05 -0.01 -0.04 1.79 1.34 2qziC1 LYS 72 HG2 -0.92 0.02 -0.21 -0.04 1.46 0.30 2qziC1 LYS 72 HG3 -0.92 -0.05 -0.11 -0.04 1.46 0.34 2qziC1 LYS 72 HD2 -0.17 0.21 -0.16 -0.04 1.69 1.53 2qziC1 LYS 72 HD3 -0.16 -0.03 -0.12 -0.04 1.68 1.34 2qziC1 LYS 72 HE2 0.07 -0.05 -0.08 -0.04 2.99 2.89 2qziC1 LYS 72 HE3 0.14 0.02 -0.01 -0.04 2.99 3.09 2qziC1 ILE 73 H -0.25 0.40 0.16 -0.55 8.25 8.00 2qziC1 ILE 73 HA -0.44 0.10 0.72 -0.75 4.18 3.81 2qziC1 ILE 73 HB -0.40 0.10 -0.03 -0.04 1.89 1.52 2qziC1 ILE 73 HG12 -1.43 0.01 -0.12 -0.04 1.49 -0.09 2qziC1 ILE 73 HG13 -0.39 -0.05 -0.32 -0.04 1.21 0.41 2qziC1 ILE 73 HG23 -0.58 -0.03 -0.32 -0.04 0.93 -0.03 2qziC1 ILE 73 HD13 -0.98 -0.03 -0.26 -0.04 0.88 -0.43 2qziC1 ASP 74 H 0.07 0.17 0.07 -0.55 8.40 8.16 2qziC1 ASP 74 HA 0.00 0.16 0.68 -0.75 4.63 4.72 2qziC1 ASP 74 HB2 0.11 0.09 0.07 -0.04 2.71 2.94 2qziC1 ASP 74 HB3 0.18 -0.03 0.18 -0.04 2.70 3.00 2qziC1 LYS 75 H -0.02 0.33 0.14 -0.55 8.42 8.32 2qziC1 LYS 75 HA 0.02 0.07 0.28 -0.75 4.32 3.93 2qziC1 LYS 75 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 2qziC1 LYS 75 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 2qziC1 LYS 75 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 2qziC1 LYS 75 HG3 -0.06 0.25 0.10 -0.04 1.46 1.71 2qziC1 LYS 75 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 2qziC1 LYS 75 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2qziC1 LYS 75 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2qziC1 LYS 75 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.88 2qziC1 ASP 76 H 0.03 0.02 -0.30 -0.55 8.40 7.60 2qziC1 ASP 76 HA 0.04 0.12 0.39 -0.75 4.63 4.43 2qziC1 ASP 76 HB2 0.03 -0.07 0.04 -0.04 2.71 2.68 2qziC1 ASP 76 HB3 0.04 0.03 -0.11 -0.04 2.70 2.62 2qziC1 ILE 77 H 0.10 0.31 -0.28 -0.55 8.25 7.83 2qziC1 ILE 77 HA 0.07 0.21 0.88 -0.75 4.18 4.59 2qziC1 ILE 77 HB 0.09 -0.24 0.18 -0.04 1.89 1.89 2qziC1 ILE 77 HG12 0.18 0.01 0.08 -0.04 1.49 1.72 2qziC1 ILE 77 HG13 0.25 0.11 -0.11 -0.04 1.21 1.42 2qziC1 ILE 77 HG23 0.07 -0.00 -0.06 -0.04 0.93 0.90 2qziC1 ILE 77 HD13 0.11 -0.01 0.00 -0.04 0.88 0.94 2qziC1 VAL 78 H 0.11 0.29 -0.25 -0.55 8.24 7.84 2qziC1 VAL 78 HA 0.17 0.21 0.82 -0.75 4.13 4.57 2qziC1 VAL 78 HB 0.25 -0.06 -0.08 -0.04 2.12 2.18 2qziC1 VAL 78 HG13 0.08 0.00 0.06 -0.04 0.97 1.07 2qziC1 VAL 78 HG23 0.25 0.01 -0.13 -0.04 0.95 1.04 2qziC1 LEU 79 H 0.11 0.58 0.14 -0.55 8.37 8.65 2qziC1 LEU 79 HA 0.06 0.13 0.47 -0.75 4.35 4.26 2qziC1 LEU 79 HB2 0.07 0.07 -0.02 -0.04 1.64 1.73 2qziC1 LEU 79 HB3 0.05 -0.06 -0.00 -0.04 1.64 1.59 2qziC1 LEU 79 HG 0.05 0.03 -0.07 -0.04 1.64 1.60 2qziC1 LEU 79 HD13 0.05 0.00 -0.23 -0.04 0.93 0.72 2qziC1 LEU 79 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2qziC1 ASP 81 HA 0.02 -0.05 0.32 -0.75 4.63 4.16 2qziC1 ASP 81 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 2qziC1 ASP 81 HB3 0.02 -0.02 0.13 -0.04 2.70 2.78 2qziC1 LYS 82 H 0.03 0.73 0.93 -0.55 8.42 9.56 2qziC1 LYS 82 HA 0.00 0.16 0.92 -0.75 4.32 4.64 2qziC1 LYS 82 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 2qziC1 LYS 82 HB3 0.01 -0.07 0.16 -0.04 1.79 1.85 2qziC1 LYS 82 HG2 0.02 -0.03 -0.37 -0.04 1.46 1.04 2qziC1 LYS 82 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.32 2qziC1 LYS 82 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.57 2qziC1 LYS 82 HD3 0.01 0.13 -0.09 -0.04 1.68 1.69 2qziC1 LYS 82 HE2 0.01 0.00 -0.20 -0.04 2.99 2.77 2qziC1 LYS 82 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 2qziC1 LEU 83 H -0.00 0.05 -0.00 -0.55 8.37 7.87 2qziC1 LEU 83 HA -0.10 0.21 0.65 -0.75 4.35 4.35 2qziC1 LEU 83 HB2 -0.06 -0.06 0.00 -0.04 1.64 1.48 2qziC1 LEU 83 HB3 -0.22 -0.02 0.01 -0.04 1.64 1.37 2qziC1 LEU 83 HG 0.02 0.04 -0.05 -0.04 1.64 1.61 2qziC1 LEU 83 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.83 2qziC1 LEU 83 HD23 0.07 0.01 -0.01 -0.04 0.89 0.91 2qziC1 ARG 84 H -0.16 0.49 0.38 -0.55 8.46 8.61 2qziC1 ARG 84 HA -0.06 0.13 0.94 -0.75 4.34 4.60 2qziC1 ARG 84 HB2 -0.05 0.15 -0.03 -0.04 1.90 1.94 2qziC1 ARG 84 HB3 -0.06 -0.09 0.19 -0.04 1.80 1.80 2qziC1 ARG 84 HG2 -0.04 -0.05 -0.19 -0.04 1.67 1.34 2qziC1 ARG 84 HG3 -0.03 0.03 0.03 -0.04 1.67 1.65 2qziC1 ARG 84 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 2qziC1 ARG 84 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.16 2qziC1 THR 85 H -0.05 0.25 0.15 -0.55 8.28 8.09 2qziC1 THR 85 HA -0.06 0.33 1.11 -0.75 4.39 5.01 2qziC1 THR 85 HB -0.03 -0.01 0.12 -0.04 4.32 4.36 2qziC1 THR 85 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.96 2qziC1 VAL 86 H -0.01 0.78 0.36 -0.55 8.24 8.81 2qziC1 VAL 86 HA 0.02 0.13 0.86 -0.75 4.13 4.38 2qziC1 VAL 86 HB -0.01 -0.05 0.21 -0.04 2.12 2.23 2qziC1 VAL 86 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 2qziC1 VAL 86 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.83 2qziC1 HIS 87 H 0.10 0.23 0.16 -0.55 8.41 8.35 2qziC1 HIS 87 HA -0.01 0.00 1.06 -0.75 4.63 4.92 2qziC1 HIS 87 HB2 -0.01 0.00 -0.08 -0.04 3.26 3.13 2qziC1 HIS 87 HB3 -0.01 0.00 0.12 -0.04 3.20 3.27 2qziC1 HIS 87 HD2 -0.00 0.00 -0.07 -0.04 6.97 6.85 2qziC1 HIS 87 HE1 -0.00 -0.08 -0.16 -0.04 7.75 7.47 2qziC1 THR 88 H -0.24 0.83 0.37 -0.55 8.28 8.70 2qziC1 THR 88 HA -0.13 0.12 0.37 -0.75 4.39 4.01 2qziC1 THR 88 HB -0.07 -0.07 0.17 -0.04 4.32 4.30 2qziC1 THR 88 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 2qziC1 ASP 89 H -0.10 0.15 0.10 -0.55 8.40 8.00 2qziC1 ASP 89 HA -0.09 0.08 0.36 -0.75 4.63 4.22 2qziC1 ASP 89 HB2 -0.04 -0.02 0.19 -0.04 2.71 2.79 2qziC1 ASP 89 HB3 -0.02 0.04 0.03 -0.04 2.70 2.70 2qziC1 LYS 90 H -0.07 0.08 -0.03 -0.55 8.42 7.85 2qziC1 LYS 90 HA -0.03 0.10 0.64 -0.75 4.32 4.28 2qziC1 LYS 90 HB2 -0.04 -0.03 0.04 -0.04 1.87 1.79 2qziC1 LYS 90 HB3 -0.03 0.23 0.22 -0.04 1.79 2.17 2qziC1 LYS 90 HG2 -0.02 -0.10 -0.22 -0.04 1.46 1.08 2qziC1 LYS 90 HG3 -0.03 -0.06 -0.01 -0.04 1.46 1.32 2qziC1 LYS 90 HD2 -0.03 0.12 -0.03 -0.04 1.69 1.70 2qziC1 LYS 90 HD3 -0.01 -0.04 -0.31 -0.04 1.68 1.28 2qziC1 LYS 90 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.78 2qziC1 LYS 90 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 2qziC1 LEU 91 H -0.14 0.33 -0.56 -0.55 8.37 7.45 2qziC1 LEU 91 HA -0.05 0.30 1.06 -0.75 4.35 4.91 2qziC1 LEU 91 HB2 -0.04 0.07 -0.18 -0.04 1.64 1.46 2qziC1 LEU 91 HB3 -0.06 -0.13 -0.07 -0.04 1.64 1.34 2qziC1 LEU 91 HG -0.04 -0.02 -0.38 -0.04 1.64 1.17 2qziC1 LEU 91 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 2qziC1 LEU 91 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2qziC1 ILE 92 H -0.03 0.72 0.40 -0.55 8.25 8.79 2qziC1 ILE 92 HA -0.03 0.29 1.17 -0.75 4.18 4.86 2qziC1 ILE 92 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 2qziC1 ILE 92 HG12 0.04 -0.04 -0.01 -0.04 1.49 1.44 2qziC1 ILE 92 HG13 -0.08 -0.04 -0.40 -0.04 1.21 0.65 2qziC1 ILE 92 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 2qziC1 ILE 92 HD13 0.11 -0.00 -0.09 -0.04 0.88 0.86 2qziC1 GLU 93 H -0.00 0.62 0.38 -0.55 8.60 9.05 2qziC1 GLU 93 HA 0.00 0.32 1.19 -0.75 4.29 5.04 2qziC1 GLU 93 HB2 -0.01 -0.08 0.16 -0.04 2.09 2.12 2qziC1 GLU 93 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 2qziC1 GLU 93 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 2qziC1 GLU 93 HG3 -0.02 -0.08 -0.29 -0.04 2.34 1.91 2qziC1 ILE 94 H 0.01 0.57 0.36 -0.55 8.25 8.63 2qziC1 ILE 94 HA -0.14 0.36 1.21 -0.75 4.18 4.86 2qziC1 ILE 94 HB -0.06 -0.09 0.13 -0.04 1.89 1.82 2qziC1 ILE 94 HG12 -0.06 0.01 -0.11 -0.04 1.49 1.29 2qziC1 ILE 94 HG13 -0.01 -0.09 -0.40 -0.04 1.21 0.66 2qziC1 ILE 94 HG23 -0.68 0.01 -0.17 -0.04 0.93 0.05 2qziC1 ILE 94 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.82 2qziC1 SER 95 H -0.18 0.68 0.37 -0.55 8.46 8.80 2qziC1 SER 95 HA 0.05 0.21 1.04 -0.75 4.49 5.04 2qziC1 SER 95 HB2 -0.05 -0.02 0.19 -0.04 3.95 4.02 2qziC1 SER 95 HB3 0.03 0.05 0.05 -0.04 3.93 4.02 2qziC1 PHE 96 H 0.37 0.75 0.22 -0.55 8.34 9.13 2qziC1 PHE 96 HA 0.09 0.18 0.84 -0.75 4.62 4.98 2qziC1 PHE 96 HB2 0.30 -0.17 0.17 -0.04 3.15 3.42 2qziC1 PHE 96 HB3 0.14 0.05 0.01 -0.04 3.06 3.22 2qziC1 PHE 96 HD2 0.09 0.06 -0.21 -0.04 7.28 7.17 2qziC1 PHE 96 HE2 0.02 -0.01 -0.14 -0.04 7.38 7.22 2qziC1 PHE 96 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.17 2qziC1 PRO 97 HA 0.15 0.32 0.77 -0.51 4.44 5.17 2qziC1 PRO 97 HB2 0.07 -0.05 0.06 -0.04 2.28 2.31 2qziC1 PRO 97 HB3 0.04 0.05 0.17 -0.04 2.02 2.24 2qziC1 PRO 97 HG2 0.03 0.12 0.05 -0.04 2.03 2.19 2qziC1 PRO 97 HG3 0.02 -0.00 0.05 -0.04 2.03 2.06 2qziC1 PRO 97 HD2 0.08 0.08 0.06 -0.04 3.68 3.86 2qziC1 PRO 97 HD3 0.02 0.26 -0.04 -0.04 3.65 3.84 2qziC1 THR 98 H 0.11 0.60 0.20 -0.55 8.28 8.64 2qziC1 THR 98 HA 0.13 0.30 0.99 -0.75 4.39 5.05 2qziC1 THR 98 HB 0.10 -0.11 0.08 -0.04 4.32 4.35 2qziC1 THR 98 HG23 0.19 0.03 -0.30 -0.04 1.22 1.09 2qziC1 THR 99 H 0.07 0.38 0.29 -0.55 8.28 8.48 2qziC1 THR 99 HA 0.04 0.13 0.59 -0.75 4.39 4.40 2qziC1 THR 99 HB 0.04 -0.03 0.08 -0.04 4.32 4.36 2qziC1 THR 99 HG23 0.05 0.04 -0.03 -0.04 1.22 1.23 2qziC1 VAL 100 H 0.05 0.11 -0.08 -0.55 8.24 7.77 2qziC1 VAL 100 HA 0.03 0.27 0.65 -0.75 4.13 4.33 2qziC1 VAL 100 HB 0.04 -0.02 -0.12 -0.04 2.12 1.97 2qziC1 VAL 100 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 2qziC1 VAL 100 HG23 0.02 0.03 -0.00 -0.04 0.95 0.96