============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 21 0.900 12.473 20.196 5.175 -99.200 -91.000 PHE 23 1.000 17.351 22.765 7.830 -99.200 -91.000 TRP 31 1.040 21.485 24.419 12.269 -99.200 -91.000 TRP6 31 1.020 23.316 23.170 11.439 -99.200 -91.000 PHE 34 1.000 23.372 22.138 0.371 -99.200 -91.000 HIS 46 0.900 19.260 7.865 -5.041 -99.200 -91.000 PHE 54 1.000 27.683 17.625 0.665 -99.200 -91.000 TYR 59 0.840 26.812 20.653 3.911 -99.200 -91.000 TYR 68 0.840 7.580 5.929 8.214 -99.200 -91.000 TRP 69 1.040 7.880 6.317 13.691 -99.200 -91.000 TRP6 69 1.020 7.860 4.056 13.051 -99.200 -91.000 PHE 77 1.000 11.443 9.958 23.514 -99.200 -91.000 HIS 78 0.900 13.643 9.586 19.156 -99.200 -91.000 HIS 80 0.900 13.510 17.515 14.675 -99.200 -91.000 PHE 85 1.000 26.907 15.272 6.904 -99.200 -91.000 TYR 95 0.840 30.497 13.146 2.515 -99.200 -91.000 TYR 104 0.840 8.280 5.300 22.802 -99.200 -91.000 TYR 106 0.840 17.222 9.027 15.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qgbB1 PRO 11 HA 0.06 -0.01 0.25 -0.51 4.44 4.24 2qgbB1 PRO 11 HB2 0.13 0.04 -0.10 -0.04 2.28 2.30 2qgbB1 PRO 11 HB3 0.15 0.04 0.04 -0.04 2.02 2.21 2qgbB1 PRO 11 HG2 -0.24 -0.02 -0.28 -0.04 2.03 1.45 2qgbB1 PRO 11 HG3 0.09 0.00 -0.49 -0.04 2.03 1.59 2qgbB1 PRO 11 HD2 -0.05 0.11 -0.19 -0.04 3.68 3.51 2qgbB1 PRO 11 HD3 0.02 -0.11 -0.07 -0.04 3.65 3.45 2qgbB1 LEU 12 H -0.15 0.22 0.07 -0.55 8.37 7.96 2qgbB1 LEU 12 HA -0.12 0.33 0.93 -0.75 4.35 4.73 2qgbB1 LEU 12 HB2 -0.89 0.07 -0.17 -0.04 1.64 0.61 2qgbB1 LEU 12 HB3 -0.38 -0.09 0.01 -0.04 1.64 1.14 2qgbB1 LEU 12 HG -0.15 -0.05 -0.35 -0.04 1.64 1.05 2qgbB1 LEU 12 HD13 -0.09 0.03 -0.07 -0.04 0.93 0.76 2qgbB1 LEU 12 HD23 -0.20 -0.01 -0.18 -0.04 0.89 0.46 2qgbB1 MET 13 H -0.09 0.67 0.40 -0.55 8.47 8.90 2qgbB1 MET 13 HA -0.20 0.00 0.94 -0.75 4.52 4.50 2qgbB1 MET 13 HB2 -0.13 -0.02 -0.09 -0.04 2.15 1.87 2qgbB1 MET 13 HB3 -0.12 -0.04 0.04 -0.04 2.03 1.86 2qgbB1 MET 13 HG2 -0.64 0.00 0.01 -0.04 2.63 1.96 2qgbB1 MET 13 HG3 -0.40 -0.03 -0.08 -0.04 2.56 2.01 2qgbB1 MET 13 HE3 -0.05 0.00 -0.14 -0.04 2.10 1.87 2qgbB1 VAL 14 H -0.19 0.51 0.30 -0.55 8.24 8.31 2qgbB1 VAL 14 HA -0.09 0.34 1.06 -0.75 4.13 4.68 2qgbB1 VAL 14 HB -0.10 -0.03 0.06 -0.04 2.12 2.00 2qgbB1 VAL 14 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.71 2qgbB1 VAL 14 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.63 2qgbB1 LYS 15 H -0.08 0.68 0.38 -0.55 8.42 8.85 2qgbB1 LYS 15 HA -0.09 0.29 1.07 -0.75 4.32 4.84 2qgbB1 LYS 15 HB2 -0.07 -0.05 -0.16 -0.04 1.87 1.55 2qgbB1 LYS 15 HB3 -0.05 -0.07 0.04 -0.04 1.79 1.66 2qgbB1 LYS 15 HG2 -0.04 -0.04 -0.26 -0.04 1.46 1.07 2qgbB1 LYS 15 HG3 -0.05 0.11 -0.07 -0.04 1.46 1.42 2qgbB1 LYS 15 HD2 -0.02 -0.04 -0.11 -0.04 1.69 1.47 2qgbB1 LYS 15 HD3 -0.02 -0.04 -0.12 -0.04 1.68 1.46 2qgbB1 LYS 15 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2qgbB1 LYS 15 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.84 2qgbB1 VAL 16 H -0.08 0.70 0.38 -0.55 8.24 8.69 2qgbB1 VAL 16 HA -0.09 0.23 1.16 -0.75 4.13 4.68 2qgbB1 VAL 16 HB -0.18 0.08 0.15 -0.04 2.12 2.12 2qgbB1 VAL 16 HG13 -0.24 -0.02 -0.09 -0.04 0.97 0.59 2qgbB1 VAL 16 HG23 -0.12 -0.00 -0.23 -0.04 0.95 0.55 2qgbB1 LEU 17 H -0.06 0.64 0.48 -0.55 8.37 8.88 2qgbB1 LEU 17 HA -0.06 0.18 1.13 -0.75 4.35 4.84 2qgbB1 LEU 17 HB2 0.00 -0.06 0.08 -0.04 1.64 1.62 2qgbB1 LEU 17 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 2qgbB1 LEU 17 HG -0.02 -0.06 -0.27 -0.04 1.64 1.24 2qgbB1 LEU 17 HD13 0.00 0.00 -0.13 -0.04 0.93 0.76 2qgbB1 LEU 17 HD23 -0.02 0.04 -0.14 -0.04 0.89 0.73 2qgbB1 ASP 18 H 0.00 0.84 0.26 -0.55 8.40 8.95 2qgbB1 ASP 18 HA 0.10 0.14 0.89 -0.75 4.63 5.01 2qgbB1 ASP 18 HB2 -0.03 0.03 -0.09 -0.04 2.71 2.58 2qgbB1 ASP 18 HB3 0.07 0.15 0.11 -0.04 2.70 2.98 2qgbB1 ALA 19 H 0.25 0.74 0.33 -0.55 8.40 9.17 2qgbB1 ALA 19 HA 0.11 0.11 0.56 -0.75 4.34 4.36 2qgbB1 ALA 19 HB3 0.14 0.01 -0.03 -0.04 1.41 1.50 2qgbB1 VAL 20 H 0.33 0.02 -0.11 -0.55 8.24 7.94 2qgbB1 VAL 20 HA 0.12 0.17 0.66 -0.75 4.13 4.33 2qgbB1 VAL 20 HB 0.44 -0.06 0.09 -0.04 2.12 2.54 2qgbB1 VAL 20 HG13 0.14 0.03 -0.10 -0.04 0.97 1.00 2qgbB1 VAL 20 HG23 0.09 0.00 0.06 -0.04 0.95 1.06 2qgbB1 ARG 21 H 0.19 -0.05 -0.08 -0.55 8.46 7.96 2qgbB1 ARG 21 HA 0.09 0.25 0.78 -0.75 4.34 4.70 2qgbB1 ARG 21 HB2 0.11 -0.04 -0.01 -0.04 1.90 1.91 2qgbB1 ARG 21 HB3 0.07 0.06 0.04 -0.04 1.80 1.93 2qgbB1 ARG 21 HG2 0.11 0.09 -0.15 -0.04 1.67 1.68 2qgbB1 ARG 21 HG3 0.19 -0.13 -0.08 -0.04 1.67 1.61 2qgbB1 ARG 21 HD2 0.06 0.04 -0.01 -0.04 3.22 3.26 2qgbB1 ARG 21 HD3 0.09 0.04 -0.03 -0.04 3.22 3.28 2qgbB1 GLY 22 H 0.10 0.13 -0.15 -0.55 8.43 7.97 2qgbB1 GLY 22 HA2 0.05 -0.01 0.31 -0.51 4.01 3.86 2qgbB1 GLY 22 HA3 0.05 0.08 0.39 -0.51 4.01 4.02 2qgbB1 SER 23 H 0.05 0.26 0.19 -0.55 8.46 8.42 2qgbB1 SER 23 HA 0.02 0.21 0.86 -0.75 4.49 4.83 2qgbB1 SER 23 HB2 0.03 0.05 0.06 -0.04 3.95 4.05 2qgbB1 SER 23 HB3 0.04 0.09 -0.38 -0.04 3.93 3.64 2qgbB1 PRO 24 HA -0.03 0.10 0.70 -0.51 4.44 4.70 2qgbB1 PRO 24 HB2 -0.01 0.03 -0.27 -0.04 2.28 1.99 2qgbB1 PRO 24 HB3 -0.02 0.07 -0.60 -0.04 2.02 1.43 2qgbB1 PRO 24 HG2 -0.00 0.14 0.11 -0.04 2.03 2.24 2qgbB1 PRO 24 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 2qgbB1 PRO 24 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 2qgbB1 PRO 24 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 2qgbB1 ALA 25 H -0.13 0.70 0.23 -0.55 8.40 8.66 2qgbB1 ALA 25 HA -0.13 0.12 0.72 -0.75 4.34 4.29 2qgbB1 ALA 25 HB3 -0.69 -0.03 -0.16 -0.04 1.41 0.49 2qgbB1 ILE 26 H 0.08 0.24 0.01 -0.55 8.25 8.03 2qgbB1 ILE 26 HA -0.03 0.17 0.43 -0.75 4.18 4.00 2qgbB1 ILE 26 HB 0.04 0.02 -0.02 -0.04 1.89 1.89 2qgbB1 ILE 26 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.37 2qgbB1 ILE 26 HG13 0.01 0.01 -0.30 -0.04 1.21 0.89 2qgbB1 ILE 26 HG23 0.00 -0.00 -0.25 -0.04 0.93 0.64 2qgbB1 ILE 26 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 2qgbB1 ASN 27 H -0.02 0.54 0.07 -0.55 8.53 8.57 2qgbB1 ASN 27 HA -0.01 0.00 0.26 -0.75 4.76 4.26 2qgbB1 ASN 27 HB2 0.01 0.00 -0.19 -0.04 2.88 2.66 2qgbB1 ASN 27 HB3 0.02 0.00 0.03 -0.04 2.79 2.80 2qgbB1 ASN 27 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 2qgbB1 ASN 27 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 2qgbB1 VAL 28 H -0.06 0.13 -0.26 -0.55 8.24 7.50 2qgbB1 VAL 28 HA -0.01 0.16 0.63 -0.75 4.13 4.15 2qgbB1 VAL 28 HB -0.15 -0.03 -0.05 -0.04 2.12 1.85 2qgbB1 VAL 28 HG13 -0.13 0.04 -0.26 -0.04 0.97 0.59 2qgbB1 VAL 28 HG23 -0.36 0.02 -0.33 -0.04 0.95 0.24 2qgbB1 ALA 29 H 0.00 0.15 0.19 -0.55 8.40 8.20 2qgbB1 ALA 29 HA -0.05 0.24 0.67 -0.75 4.34 4.45 2qgbB1 ALA 29 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 2qgbB1 VAL 30 H -0.13 0.73 0.44 -0.55 8.24 8.73 2qgbB1 VAL 30 HA 0.00 0.26 1.00 -0.75 4.13 4.64 2qgbB1 VAL 30 HB -0.10 -0.02 0.01 -0.04 2.12 1.97 2qgbB1 VAL 30 HG13 -0.05 -0.01 -0.25 -0.04 0.97 0.62 2qgbB1 VAL 30 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.57 2qgbB1 HIS 31 H 0.10 0.69 0.36 -0.55 8.41 9.02 2qgbB1 HIS 31 HA -0.17 0.22 1.19 -0.75 4.63 5.12 2qgbB1 HIS 31 HB2 0.01 -0.07 0.11 -0.04 3.26 3.27 2qgbB1 HIS 31 HB3 -0.55 0.07 0.01 -0.04 3.20 2.68 2qgbB1 HIS 31 HD2 -0.03 -0.06 -0.29 -0.04 6.97 6.55 2qgbB1 HIS 31 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.67 2qgbB1 VAL 32 H -0.20 0.91 0.49 -0.55 8.24 8.89 2qgbB1 VAL 32 HA 0.01 0.31 1.18 -0.75 4.13 4.87 2qgbB1 VAL 32 HB 0.17 -0.05 0.12 -0.04 2.12 2.32 2qgbB1 VAL 32 HG13 0.22 0.00 -0.12 -0.04 0.97 1.03 2qgbB1 VAL 32 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 2qgbB1 PHE 33 H 0.18 0.65 0.42 -0.55 8.34 9.04 2qgbB1 PHE 33 HA 0.22 0.27 0.87 -0.75 4.62 5.22 2qgbB1 PHE 33 HB2 -0.12 -0.11 -0.04 -0.04 3.15 2.84 2qgbB1 PHE 33 HB3 0.30 0.01 -0.21 -0.04 3.06 3.13 2qgbB1 PHE 33 HD2 -0.03 0.04 -0.41 -0.04 7.28 6.84 2qgbB1 PHE 33 HE2 -0.05 0.01 -0.13 -0.04 7.38 7.17 2qgbB1 PHE 33 HZ -0.14 -0.00 -0.10 -0.04 7.32 7.03 2qgbB1 ARG 34 H 0.31 0.69 0.25 -0.55 8.46 9.16 2qgbB1 ARG 34 HA -0.31 0.00 1.00 -0.75 4.34 4.27 2qgbB1 ARG 34 HB2 -0.32 0.00 -0.06 -0.04 1.90 1.48 2qgbB1 ARG 34 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 2qgbB1 ARG 34 HG2 -0.27 0.09 -0.19 -0.04 1.67 1.25 2qgbB1 ARG 34 HG3 -0.91 0.00 0.01 -0.04 1.67 0.73 2qgbB1 ARG 34 HD2 -0.26 -0.01 -0.06 -0.04 3.22 2.85 2qgbB1 ARG 34 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 2qgbB1 LYS 35 H -0.19 0.71 0.30 -0.55 8.42 8.68 2qgbB1 LYS 35 HA -0.48 0.14 0.54 -0.75 4.32 3.77 2qgbB1 LYS 35 HB2 -0.61 -0.04 0.05 -0.04 1.87 1.23 2qgbB1 LYS 35 HB3 -0.36 -0.07 0.16 -0.04 1.79 1.48 2qgbB1 LYS 35 HG2 -0.52 0.13 -0.09 -0.04 1.46 0.94 2qgbB1 LYS 35 HG3 -1.35 0.02 -0.17 -0.04 1.46 -0.08 2qgbB1 LYS 35 HD2 -0.39 -0.09 -0.03 -0.04 1.69 1.15 2qgbB1 LYS 35 HD3 -0.33 0.02 -0.04 -0.04 1.68 1.29 2qgbB1 LYS 35 HE2 -0.48 0.10 -0.01 -0.04 2.99 2.56 2qgbB1 LYS 35 HE3 -0.75 -0.04 -0.08 -0.04 2.99 2.08 2qgbB1 ALA 36 H -0.24 0.69 0.33 -0.55 8.40 8.64 2qgbB1 ALA 36 HA -0.10 0.14 0.63 -0.75 4.34 4.25 2qgbB1 ALA 36 HB3 -0.07 -0.03 0.09 -0.04 1.41 1.35 2qgbB1 ALA 37 H -0.08 0.17 0.17 -0.55 8.40 8.11 2qgbB1 ALA 37 HA -0.10 0.13 0.35 -0.75 4.34 3.96 2qgbB1 ALA 37 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 2qgbB1 ASP 38 H -0.08 0.03 -0.17 -0.55 8.40 7.62 2qgbB1 ASP 38 HA -0.08 0.19 0.64 -0.75 4.63 4.63 2qgbB1 ASP 38 HB2 -0.06 0.06 0.15 -0.04 2.71 2.82 2qgbB1 ASP 38 HB3 -0.05 0.02 0.08 -0.04 2.70 2.70 2qgbB1 ASP 39 H -0.18 0.56 -0.52 -0.55 8.40 7.71 2qgbB1 ASP 39 HA -0.32 0.09 0.23 -0.75 4.63 3.88 2qgbB1 ASP 39 HB2 -0.14 0.25 -0.08 -0.04 2.71 2.70 2qgbB1 ASP 39 HB3 -0.21 -0.07 0.16 -0.04 2.70 2.54 2qgbB1 THR 40 H -0.18 -0.05 -0.44 -0.55 8.28 7.06 2qgbB1 THR 40 HA -0.25 0.20 0.74 -0.75 4.39 4.32 2qgbB1 THR 40 HB -0.03 0.03 0.03 -0.04 4.32 4.31 2qgbB1 THR 40 HG23 -0.07 0.04 -0.10 -0.04 1.22 1.05 2qgbB1 TRP 41 H 0.05 0.18 0.10 -0.55 7.97 7.75 2qgbB1 TRP 41 HA -0.02 0.15 0.62 -0.75 4.62 4.61 2qgbB1 TRP 41 HB2 -0.26 0.00 0.11 -0.04 3.23 3.04 2qgbB1 TRP 41 HB3 -0.25 -0.02 -0.14 -0.04 3.23 2.78 2qgbB1 TRP 41 HD1 -0.16 0.01 -0.02 -0.04 7.22 7.00 2qgbB1 TRP 41 HE1 -0.08 0.02 -0.08 -0.04 10.20 10.02 2qgbB1 TRP 41 HE3 0.00 -0.02 -0.51 -0.04 7.59 7.03 2qgbB1 TRP 41 HZ2 -0.04 0.02 -0.13 -0.04 7.44 7.24 2qgbB1 TRP 41 HZ3 -0.13 0.04 -0.41 -0.04 7.13 6.58 2qgbB1 TRP 41 HH2 -0.08 0.00 -0.27 -0.04 7.19 6.80 2qgbB1 GLU 42 H 0.26 0.69 0.28 -0.55 8.60 9.28 2qgbB1 GLU 42 HA 0.25 0.26 1.04 -0.75 4.29 5.08 2qgbB1 GLU 42 HB2 0.13 0.09 0.08 -0.04 2.09 2.36 2qgbB1 GLU 42 HB3 0.10 -0.08 -0.03 -0.04 1.99 1.94 2qgbB1 GLU 42 HG2 0.08 0.12 0.09 -0.04 2.34 2.59 2qgbB1 GLU 42 HG3 0.17 -0.07 0.02 -0.04 2.34 2.42 2qgbB1 PRO 43 HA -0.08 0.05 0.59 -0.51 4.44 4.48 2qgbB1 PRO 43 HB2 0.07 0.04 0.03 -0.04 2.28 2.37 2qgbB1 PRO 43 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2qgbB1 PRO 43 HG2 0.14 0.04 0.08 -0.04 2.03 2.25 2qgbB1 PRO 43 HG3 0.29 0.03 0.08 -0.04 2.03 2.39 2qgbB1 PRO 43 HD2 0.16 0.09 0.23 -0.04 3.68 4.11 2qgbB1 PRO 43 HD3 0.28 0.23 0.26 -0.04 3.65 4.37 2qgbB1 PHE 44 H -0.02 0.44 0.44 -0.55 8.34 8.64 2qgbB1 PHE 44 HA 0.04 0.18 0.93 -0.75 4.62 5.02 2qgbB1 PHE 44 HB2 0.13 -0.05 -0.19 -0.04 3.15 3.00 2qgbB1 PHE 44 HB3 0.07 -0.04 -0.31 -0.04 3.06 2.74 2qgbB1 PHE 44 HD2 0.11 -0.01 -0.15 -0.04 7.28 7.20 2qgbB1 PHE 44 HE2 0.11 0.02 -0.13 -0.04 7.38 7.33 2qgbB1 PHE 44 HZ 0.27 -0.06 -0.28 -0.04 7.32 7.21 2qgbB1 ALA 45 H -0.03 0.42 0.39 -0.55 8.40 8.63 2qgbB1 ALA 45 HA -0.18 0.13 0.57 -0.75 4.34 4.11 2qgbB1 ALA 45 HB3 -0.16 0.04 0.02 -0.04 1.41 1.26 2qgbB1 SER 46 H -0.15 0.36 0.29 -0.55 8.46 8.41 2qgbB1 SER 46 HA -0.23 0.12 0.59 -0.75 4.49 4.23 2qgbB1 SER 46 HB2 -0.71 0.08 0.29 -0.04 3.95 3.57 2qgbB1 SER 46 HB3 -0.42 -0.03 0.17 -0.04 3.93 3.61 2qgbB1 GLY 47 H -0.25 0.62 0.43 -0.55 8.43 8.69 2qgbB1 GLY 47 HA2 -0.12 0.07 0.41 -0.51 4.01 3.87 2qgbB1 GLY 47 HA3 -0.10 0.08 0.44 -0.51 4.01 3.92 2qgbB1 LYS 48 H -0.06 0.25 0.18 -0.55 8.42 8.24 2qgbB1 LYS 48 HA -0.06 0.32 0.84 -0.75 4.32 4.66 2qgbB1 LYS 48 HB2 -0.04 0.00 0.03 -0.04 1.87 1.83 2qgbB1 LYS 48 HB3 -0.03 -0.06 -0.14 -0.04 1.79 1.52 2qgbB1 LYS 48 HG2 -0.05 -0.09 -0.33 -0.04 1.46 0.94 2qgbB1 LYS 48 HG3 -0.03 0.04 -0.09 -0.04 1.46 1.34 2qgbB1 LYS 48 HD2 -0.03 -0.02 -0.57 -0.04 1.69 1.04 2qgbB1 LYS 48 HD3 -0.02 -0.04 -0.14 -0.04 1.68 1.44 2qgbB1 LYS 48 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2qgbB1 LYS 48 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 2qgbB1 THR 49 H -0.06 0.44 0.15 -0.55 8.28 8.26 2qgbB1 THR 49 HA -0.05 0.16 0.25 -0.75 4.39 4.00 2qgbB1 THR 49 HB -0.07 -0.07 -0.21 -0.04 4.32 3.93 2qgbB1 THR 49 HG23 -0.10 0.04 -0.13 -0.04 1.22 0.99 2qgbB1 SER 50 H -0.01 0.53 0.32 -0.55 8.46 8.75 2qgbB1 SER 50 HA -0.01 0.18 0.47 -0.75 4.49 4.37 2qgbB1 SER 50 HB2 0.00 -0.03 0.24 -0.04 3.95 4.13 2qgbB1 SER 50 HB3 0.02 0.16 0.23 -0.04 3.93 4.30 2qgbB1 GLU 51 H -0.00 0.21 0.19 -0.55 8.60 8.45 2qgbB1 GLU 51 HA -0.00 0.12 0.50 -0.75 4.29 4.16 2qgbB1 GLU 51 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 2qgbB1 GLU 51 HB3 -0.00 0.08 0.06 -0.04 1.99 2.09 2qgbB1 GLU 51 HG2 -0.00 -0.06 0.10 -0.04 2.34 2.34 2qgbB1 GLU 51 HG3 -0.00 0.05 0.07 -0.04 2.34 2.41 2qgbB1 SER 52 H 0.00 -0.02 -0.28 -0.55 8.46 7.62 2qgbB1 SER 52 HA -0.00 0.27 0.77 -0.75 4.49 4.78 2qgbB1 SER 52 HB2 0.01 0.06 0.13 -0.04 3.95 4.12 2qgbB1 SER 52 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2qgbB1 GLY 53 H -0.02 0.56 -0.38 -0.55 8.43 8.04 2qgbB1 GLY 53 HA2 -0.06 0.25 0.24 -0.51 4.01 3.92 2qgbB1 GLY 53 HA3 -0.05 0.14 0.60 -0.51 4.01 4.20 2qgbB1 GLU 54 H -0.00 -0.05 -0.13 -0.55 8.60 7.87 2qgbB1 GLU 54 HA -0.09 0.38 1.00 -0.75 4.29 4.83 2qgbB1 GLU 54 HB2 0.14 -0.09 -0.04 -0.04 2.09 2.06 2qgbB1 GLU 54 HB3 -0.13 0.00 -0.06 -0.04 1.99 1.75 2qgbB1 GLU 54 HG2 -0.03 0.03 -0.17 -0.04 2.34 2.13 2qgbB1 GLU 54 HG3 0.02 0.13 -0.32 -0.04 2.34 2.13 2qgbB1 LEU 55 H -0.19 0.58 0.29 -0.55 8.37 8.50 2qgbB1 LEU 55 HA -0.03 0.15 0.88 -0.75 4.35 4.59 2qgbB1 LEU 55 HB2 -0.08 -0.00 -0.25 -0.04 1.64 1.27 2qgbB1 LEU 55 HB3 -0.11 -0.07 0.13 -0.04 1.64 1.55 2qgbB1 LEU 55 HG -0.09 -0.01 -0.26 -0.04 1.64 1.23 2qgbB1 LEU 55 HD13 -0.05 0.07 -0.06 -0.04 0.93 0.85 2qgbB1 LEU 55 HD23 -0.10 -0.01 -0.30 -0.04 0.89 0.44 2qgbB1 HIS 56 H 0.08 0.21 0.13 -0.55 8.41 8.30 2qgbB1 HIS 56 HA -0.05 0.11 0.79 -0.75 4.63 4.73 2qgbB1 HIS 56 HB2 -0.04 0.04 0.05 -0.04 3.26 3.27 2qgbB1 HIS 56 HB3 -0.04 0.02 0.12 -0.04 3.20 3.26 2qgbB1 HIS 56 HD2 -0.04 -0.02 -0.20 -0.04 6.97 6.67 2qgbB1 HIS 56 HE1 -0.03 0.04 -0.07 -0.04 7.75 7.65 2qgbB1 GLY 57 H 0.04 0.16 0.20 -0.55 8.43 8.28 2qgbB1 GLY 57 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 2qgbB1 GLY 57 HA3 -0.00 0.10 0.25 -0.51 4.01 3.84 2qgbB1 LEU 58 H -0.07 0.07 -0.21 -0.55 8.37 7.62 2qgbB1 LEU 58 HA -0.09 0.12 0.37 -0.75 4.35 4.01 2qgbB1 LEU 58 HB2 -0.10 0.03 0.00 -0.04 1.64 1.53 2qgbB1 LEU 58 HB3 -0.06 -0.02 -0.12 -0.04 1.64 1.40 2qgbB1 LEU 58 HG -0.08 0.03 -0.29 -0.04 1.64 1.25 2qgbB1 LEU 58 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.58 2qgbB1 LEU 58 HD23 -0.09 0.01 -0.26 -0.04 0.89 0.50 2qgbB1 THR 59 H -0.08 0.11 -0.08 -0.55 8.28 7.69 2qgbB1 THR 59 HA -0.09 0.21 0.69 -0.75 4.39 4.44 2qgbB1 THR 59 HB 0.03 0.08 -0.41 -0.04 4.32 3.98 2qgbB1 THR 59 HG23 -0.24 -0.01 -0.22 -0.04 1.22 0.71 2qgbB1 THR 60 H 0.05 0.19 0.17 -0.55 8.28 8.14 2qgbB1 THR 60 HA 0.02 0.24 0.91 -0.75 4.39 4.81 2qgbB1 THR 60 HB 0.03 -0.04 0.14 -0.04 4.32 4.41 2qgbB1 THR 60 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.10 2qgbB1 GLU 61 H 0.06 0.19 0.15 -0.55 8.60 8.45 2qgbB1 GLU 61 HA 0.16 0.16 0.43 -0.75 4.29 4.28 2qgbB1 GLU 61 HB2 0.06 -0.05 0.14 -0.04 2.09 2.20 2qgbB1 GLU 61 HB3 0.09 0.08 0.02 -0.04 1.99 2.13 2qgbB1 GLU 61 HG2 0.10 0.07 0.07 -0.04 2.34 2.54 2qgbB1 GLU 61 HG3 0.06 -0.04 0.10 -0.04 2.34 2.42 2qgbB1 GLU 62 H 0.07 0.03 -0.16 -0.55 8.60 7.99 2qgbB1 GLU 62 HA 0.07 0.11 0.29 -0.75 4.29 4.01 2qgbB1 GLU 62 HB2 0.05 -0.08 0.06 -0.04 2.09 2.08 2qgbB1 GLU 62 HB3 0.05 0.07 -0.05 -0.04 1.99 2.02 2qgbB1 GLU 62 HG2 0.04 0.04 -0.00 -0.04 2.34 2.38 2qgbB1 GLU 62 HG3 0.04 -0.04 0.03 -0.04 2.34 2.32 2qgbB1 GLU 63 H 0.12 -0.02 -0.30 -0.55 8.60 7.85 2qgbB1 GLU 63 HA 0.15 0.13 0.46 -0.75 4.29 4.28 2qgbB1 GLU 63 HB2 0.15 -0.11 0.11 -0.04 2.09 2.21 2qgbB1 GLU 63 HB3 0.17 0.06 0.08 -0.04 1.99 2.26 2qgbB1 GLU 63 HG2 0.04 0.06 0.01 -0.04 2.34 2.42 2qgbB1 GLU 63 HG3 0.05 -0.12 -0.01 -0.04 2.34 2.23 2qgbB1 PHE 64 H 0.30 0.33 -0.32 -0.55 8.34 8.10 2qgbB1 PHE 64 HA 0.16 0.07 0.32 -0.75 4.62 4.42 2qgbB1 PHE 64 HB2 0.11 -0.08 -0.04 -0.04 3.15 3.10 2qgbB1 PHE 64 HB3 0.04 0.02 0.11 -0.04 3.06 3.18 2qgbB1 PHE 64 HD2 -0.25 0.02 -0.11 -0.04 7.28 6.90 2qgbB1 PHE 64 HE2 -1.18 -0.01 -0.14 -0.04 7.38 6.01 2qgbB1 PHE 64 HZ -0.49 -0.06 -0.15 -0.04 7.32 6.59 2qgbB1 VAL 65 H 0.13 0.40 0.08 -0.55 8.24 8.30 2qgbB1 VAL 65 HA -0.01 0.07 0.37 -0.75 4.13 3.81 2qgbB1 VAL 65 HB 0.00 -0.09 0.13 -0.04 2.12 2.12 2qgbB1 VAL 65 HG13 0.06 0.02 -0.04 -0.04 0.97 0.96 2qgbB1 VAL 65 HG23 0.03 0.06 -0.02 -0.04 0.95 0.97 2qgbB1 GLU 66 H -0.04 0.05 0.12 -0.55 8.60 8.19 2qgbB1 GLU 66 HA -0.09 0.07 0.40 -0.75 4.29 3.91 2qgbB1 GLU 66 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 2qgbB1 GLU 66 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2qgbB1 GLU 66 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 2qgbB1 GLU 66 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 2qgbB1 GLY 67 H -0.05 0.33 0.37 -0.55 8.43 8.54 2qgbB1 GLY 67 HA2 -0.13 0.00 0.39 -0.51 4.01 3.77 2qgbB1 GLY 67 HA3 -0.25 0.19 0.54 -0.51 4.01 3.98 2qgbB1 ILE 68 H -0.26 0.21 0.23 -0.55 8.25 7.88 2qgbB1 ILE 68 HA -0.12 0.26 0.97 -0.75 4.18 4.54 2qgbB1 ILE 68 HB -0.15 -0.03 0.17 -0.04 1.89 1.85 2qgbB1 ILE 68 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.33 2qgbB1 ILE 68 HG13 -0.09 -0.06 -0.04 -0.04 1.21 0.98 2qgbB1 ILE 68 HG23 0.18 -0.00 -0.15 -0.04 0.93 0.91 2qgbB1 ILE 68 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 2qgbB1 TYR 69 H -0.28 0.71 0.45 -0.55 8.29 8.62 2qgbB1 TYR 69 HA 0.01 0.25 1.10 -0.75 4.56 5.16 2qgbB1 TYR 69 HB2 -1.09 -0.03 0.02 -0.04 3.06 1.92 2qgbB1 TYR 69 HB3 -0.25 -0.01 -0.00 -0.04 2.98 2.68 2qgbB1 TYR 69 HD2 -0.46 0.01 -0.17 -0.04 7.15 6.48 2qgbB1 TYR 69 HE2 -1.09 0.07 -0.17 -0.04 6.85 5.63 2qgbB1 LYS 70 H 0.04 0.60 0.33 -0.55 8.42 8.83 2qgbB1 LYS 70 HA -0.12 0.00 1.01 -0.75 4.32 4.45 2qgbB1 LYS 70 HB2 -1.15 0.02 -0.12 -0.04 1.87 0.57 2qgbB1 LYS 70 HB3 -1.04 0.00 0.01 -0.04 1.79 0.72 2qgbB1 LYS 70 HG2 -0.27 0.00 -0.42 -0.04 1.46 0.72 2qgbB1 LYS 70 HG3 -0.31 -0.02 -0.18 -0.04 1.46 0.91 2qgbB1 LYS 70 HD2 -0.51 -0.02 -0.15 -0.04 1.69 0.96 2qgbB1 LYS 70 HD3 -0.89 0.00 -0.14 -0.04 1.68 0.61 2qgbB1 LYS 70 HE2 -2.86 -0.01 -0.14 -0.04 2.99 -0.05 2qgbB1 LYS 70 HE3 -1.10 -0.02 -0.15 -0.04 2.99 1.67 2qgbB1 VAL 71 H 0.06 0.80 0.32 -0.55 8.24 8.87 2qgbB1 VAL 71 HA 0.06 0.25 0.97 -0.75 4.13 4.66 2qgbB1 VAL 71 HB 0.10 -0.04 0.17 -0.04 2.12 2.32 2qgbB1 VAL 71 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.71 2qgbB1 VAL 71 HG23 0.21 0.00 -0.14 -0.04 0.95 0.98 2qgbB1 GLU 72 H 0.07 0.96 0.34 -0.55 8.60 9.43 2qgbB1 GLU 72 HA -0.06 0.24 1.00 -0.75 4.29 4.71 2qgbB1 GLU 72 HB2 -0.06 -0.02 -0.04 -0.04 2.09 1.93 2qgbB1 GLU 72 HB3 0.12 -0.01 0.17 -0.04 1.99 2.23 2qgbB1 GLU 72 HG2 -0.18 -0.06 -0.24 -0.04 2.34 1.82 2qgbB1 GLU 72 HG3 -0.43 0.01 -0.09 -0.04 2.34 1.80 2qgbB1 ILE 73 H -0.04 0.82 0.37 -0.55 8.25 8.85 2qgbB1 ILE 73 HA -0.02 0.27 0.91 -0.75 4.18 4.58 2qgbB1 ILE 73 HB -0.12 -0.09 0.13 -0.04 1.89 1.76 2qgbB1 ILE 73 HG12 -0.06 0.05 -0.21 -0.04 1.49 1.22 2qgbB1 ILE 73 HG13 -0.05 0.01 -0.35 -0.04 1.21 0.77 2qgbB1 ILE 73 HG23 -0.11 -0.00 -0.21 -0.04 0.93 0.57 2qgbB1 ILE 73 HD13 -0.09 0.00 -0.17 -0.04 0.88 0.58 2qgbB1 ASP 74 H 0.01 0.81 0.23 -0.55 8.40 8.90 2qgbB1 ASP 74 HA 0.08 0.00 0.50 -0.75 4.63 4.45 2qgbB1 ASP 74 HB2 0.07 0.00 0.10 -0.04 2.71 2.84 2qgbB1 ASP 74 HB3 0.04 -0.06 0.32 -0.04 2.70 2.96 2qgbB1 THR 75 H 0.05 0.45 0.23 -0.55 8.28 8.46 2qgbB1 THR 75 HA -0.03 0.07 0.34 -0.75 4.39 4.01 2qgbB1 THR 75 HB 0.27 0.05 -0.07 -0.04 4.32 4.53 2qgbB1 THR 75 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 2qgbB1 LYS 76 H 0.13 0.19 -0.19 -0.55 8.42 7.99 2qgbB1 LYS 76 HA 0.25 0.11 0.31 -0.75 4.32 4.24 2qgbB1 LYS 76 HB2 0.09 0.20 0.14 -0.04 1.87 2.26 2qgbB1 LYS 76 HB3 0.08 -0.05 0.13 -0.04 1.79 1.91 2qgbB1 LYS 76 HG2 0.07 -0.05 -0.11 -0.04 1.46 1.33 2qgbB1 LYS 76 HG3 0.07 0.05 0.03 -0.04 1.46 1.57 2qgbB1 LYS 76 HD2 -0.00 0.02 0.04 -0.04 1.69 1.71 2qgbB1 LYS 76 HD3 0.03 -0.04 0.02 -0.04 1.68 1.64 2qgbB1 LYS 76 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 2qgbB1 LYS 76 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.97 2qgbB1 SER 77 H 0.08 0.08 -0.20 -0.55 8.46 7.88 2qgbB1 SER 77 HA 0.06 0.10 0.41 -0.75 4.49 4.29 2qgbB1 SER 77 HB2 0.05 0.02 0.08 -0.04 3.95 4.06 2qgbB1 SER 77 HB3 0.03 0.05 0.02 -0.04 3.93 4.00 2qgbB1 TYR 78 H 0.09 0.21 -0.26 -0.55 8.29 7.79 2qgbB1 TYR 78 HA -0.14 0.10 0.46 -0.75 4.56 4.22 2qgbB1 TYR 78 HB2 -0.23 -0.04 0.05 -0.04 3.06 2.80 2qgbB1 TYR 78 HB3 -0.45 0.12 0.12 -0.04 2.98 2.73 2qgbB1 TYR 78 HD2 -1.05 0.05 -0.15 -0.04 7.15 5.96 2qgbB1 TYR 78 HE2 -0.73 -0.03 -0.06 -0.04 6.85 6.00 2qgbB1 TRP 79 H 0.08 0.49 -0.10 -0.55 7.97 7.89 2qgbB1 TRP 79 HA -0.14 0.01 0.39 -0.75 4.62 4.12 2qgbB1 TRP 79 HB2 0.04 0.10 0.12 -0.04 3.23 3.45 2qgbB1 TRP 79 HB3 0.02 0.02 -0.08 -0.04 3.23 3.15 2qgbB1 TRP 79 HD1 0.12 0.03 -0.15 -0.04 7.22 7.18 2qgbB1 TRP 79 HE1 0.16 -0.02 -0.19 -0.04 10.20 10.11 2qgbB1 TRP 79 HE3 0.00 0.05 -0.03 -0.04 7.59 7.57 2qgbB1 TRP 79 HZ2 0.15 -0.08 -0.63 -0.04 7.44 6.85 2qgbB1 TRP 79 HZ3 0.09 0.03 -0.04 -0.04 7.13 7.17 2qgbB1 TRP 79 HH2 0.15 -0.13 0.01 -0.04 7.19 7.18 2qgbB1 LYS 80 H 0.15 0.50 -0.08 -0.55 8.42 8.43 2qgbB1 LYS 80 HA 0.09 0.09 0.38 -0.75 4.32 4.12 2qgbB1 LYS 80 HB2 0.06 0.02 0.17 -0.04 1.87 2.08 2qgbB1 LYS 80 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 2qgbB1 LYS 80 HG2 0.07 -0.02 0.03 -0.04 1.46 1.50 2qgbB1 LYS 80 HG3 0.11 0.12 0.14 -0.04 1.46 1.79 2qgbB1 LYS 80 HD2 0.05 -0.06 -0.07 -0.04 1.69 1.57 2qgbB1 LYS 80 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 2qgbB1 LYS 80 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2qgbB1 LYS 80 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2qgbB1 ALA 81 H -0.04 0.46 -0.32 -0.55 8.40 7.96 2qgbB1 ALA 81 HA -0.02 0.04 0.47 -0.75 4.34 4.08 2qgbB1 ALA 81 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 2qgbB1 LEU 82 H -0.07 0.34 -0.41 -0.55 8.37 7.69 2qgbB1 LEU 82 HA -0.04 0.12 0.73 -0.75 4.35 4.39 2qgbB1 LEU 82 HB2 0.02 0.09 0.15 -0.04 1.64 1.85 2qgbB1 LEU 82 HB3 0.05 -0.06 0.14 -0.04 1.64 1.72 2qgbB1 LEU 82 HG -0.42 0.07 -0.05 -0.04 1.64 1.20 2qgbB1 LEU 82 HD13 -0.46 -0.04 -0.04 -0.04 0.93 0.35 2qgbB1 LEU 82 HD23 -0.08 0.01 0.01 -0.04 0.89 0.79 2qgbB1 GLY 83 H 0.02 0.43 -0.46 -0.55 8.43 7.88 2qgbB1 GLY 83 HA2 0.03 0.04 0.29 -0.51 4.01 3.87 2qgbB1 GLY 83 HA3 0.03 0.02 0.46 -0.51 4.01 4.02 2qgbB1 ILE 84 H 0.12 0.58 -0.12 -0.55 8.25 8.28 2qgbB1 ILE 84 HA 0.05 0.13 0.80 -0.75 4.18 4.41 2qgbB1 ILE 84 HB 0.32 -0.00 -0.01 -0.04 1.89 2.15 2qgbB1 ILE 84 HG12 0.06 -0.01 -0.08 -0.04 1.49 1.43 2qgbB1 ILE 84 HG13 0.11 0.19 -0.46 -0.04 1.21 1.00 2qgbB1 ILE 84 HG23 -0.13 -0.04 -0.22 -0.04 0.93 0.51 2qgbB1 ILE 84 HD13 0.24 -0.03 -0.05 -0.04 0.88 1.00 2qgbB1 SER 85 H 0.03 0.15 0.07 -0.55 8.46 8.16 2qgbB1 SER 85 HA 0.04 0.00 0.69 -0.75 4.49 4.46 2qgbB1 SER 85 HB2 0.03 0.00 0.06 -0.04 3.95 3.99 2qgbB1 SER 85 HB3 0.03 0.00 0.11 -0.04 3.93 4.03 2qgbB1 PRO 86 HA -0.35 0.14 0.68 -0.51 4.44 4.40 2qgbB1 PRO 86 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 2qgbB1 PRO 86 HB3 -0.22 -0.04 -0.00 -0.04 2.02 1.71 2qgbB1 PRO 86 HG2 0.07 0.10 -0.08 -0.04 2.03 2.08 2qgbB1 PRO 86 HG3 0.31 0.01 0.08 -0.04 2.03 2.40 2qgbB1 PRO 86 HD2 0.03 0.09 0.20 -0.04 3.68 3.95 2qgbB1 PRO 86 HD3 0.12 0.35 0.25 -0.04 3.65 4.33 2qgbB1 PHE 87 H -0.34 0.63 0.34 -0.55 8.34 8.41 2qgbB1 PHE 87 HA -0.44 0.14 0.55 -0.75 4.62 4.12 2qgbB1 PHE 87 HB2 -1.26 -0.02 0.15 -0.04 3.15 1.98 2qgbB1 PHE 87 HB3 -0.69 -0.03 0.23 -0.04 3.06 2.52 2qgbB1 PHE 87 HD2 -0.90 -0.01 -0.05 -0.04 7.28 6.28 2qgbB1 PHE 87 HE2 -0.08 -0.01 -0.00 -0.04 7.38 7.24 2qgbB1 PHE 87 HZ -0.05 -0.01 0.01 -0.04 7.32 7.23 2qgbB1 HIS 88 H 0.06 0.08 0.05 -0.55 8.41 8.06 2qgbB1 HIS 88 HA -0.24 0.13 0.49 -0.75 4.63 4.25 2qgbB1 HIS 88 HB2 0.15 -0.07 -0.07 -0.04 3.26 3.23 2qgbB1 HIS 88 HB3 0.07 0.08 0.08 -0.04 3.20 3.39 2qgbB1 HIS 88 HD2 0.25 0.02 0.02 -0.04 6.97 7.22 2qgbB1 HIS 88 HE1 0.15 0.02 -0.44 -0.04 7.75 7.44 2qgbB1 GLU 89 H -0.14 0.15 0.20 -0.55 8.60 8.27 2qgbB1 GLU 89 HA -0.05 0.15 0.63 -0.75 4.29 4.26 2qgbB1 GLU 89 HB2 -0.43 -0.03 0.12 -0.04 2.09 1.71 2qgbB1 GLU 89 HB3 -0.17 -0.02 -0.00 -0.04 1.99 1.76 2qgbB1 GLU 89 HG2 -0.17 0.04 0.07 -0.04 2.34 2.24 2qgbB1 GLU 89 HG3 -0.13 0.01 0.04 -0.04 2.34 2.21 2qgbB1 HIS 90 H -0.17 0.33 0.09 -0.55 8.41 8.12 2qgbB1 HIS 90 HA 0.01 -0.15 0.50 -0.75 4.63 4.23 2qgbB1 HIS 90 HB2 -0.03 0.08 0.07 -0.04 3.26 3.34 2qgbB1 HIS 90 HB3 -0.00 0.06 0.09 -0.04 3.20 3.31 2qgbB1 HIS 90 HD2 -0.03 -0.04 -0.45 -0.04 6.97 6.41 2qgbB1 HIS 90 HE1 -0.04 0.05 -0.10 -0.04 7.75 7.62 2qgbB1 ALA 91 H -0.03 0.49 0.35 -0.55 8.40 8.66 2qgbB1 ALA 91 HA -0.29 0.18 0.87 -0.75 4.34 4.35 2qgbB1 ALA 91 HB3 -0.74 0.01 0.04 -0.04 1.41 0.68 2qgbB1 GLU 92 H 0.05 0.25 0.14 -0.55 8.60 8.49 2qgbB1 GLU 92 HA -0.02 0.28 0.98 -0.75 4.29 4.78 2qgbB1 GLU 92 HB2 0.08 0.01 0.08 -0.04 2.09 2.22 2qgbB1 GLU 92 HB3 -0.03 0.02 -0.08 -0.04 1.99 1.86 2qgbB1 GLU 92 HG2 0.03 -0.00 -0.25 -0.04 2.34 2.07 2qgbB1 GLU 92 HG3 0.28 -0.00 -0.17 -0.04 2.34 2.40 2qgbB1 VAL 93 H 0.02 0.63 0.28 -0.55 8.24 8.62 2qgbB1 VAL 93 HA 0.11 0.16 0.83 -0.75 4.13 4.48 2qgbB1 VAL 93 HB 0.11 -0.05 0.12 -0.04 2.12 2.25 2qgbB1 VAL 93 HG13 0.12 0.01 -0.15 -0.04 0.97 0.91 2qgbB1 VAL 93 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 2qgbB1 VAL 94 H 0.15 0.26 0.12 -0.55 8.24 8.22 2qgbB1 VAL 94 HA 0.06 0.31 1.10 -0.75 4.13 4.85 2qgbB1 VAL 94 HB 0.12 0.01 0.06 -0.04 2.12 2.27 2qgbB1 VAL 94 HG13 0.21 0.02 -0.14 -0.04 0.97 1.02 2qgbB1 VAL 94 HG23 -0.05 -0.02 -0.20 -0.04 0.95 0.64 2qgbB1 PHE 95 H -0.11 0.64 0.38 -0.55 8.34 8.70 2qgbB1 PHE 95 HA 0.09 0.12 0.79 -0.75 4.62 4.86 2qgbB1 PHE 95 HB2 0.10 0.05 0.01 -0.04 3.15 3.26 2qgbB1 PHE 95 HB3 0.08 0.02 -0.33 -0.04 3.06 2.79 2qgbB1 PHE 95 HD2 0.05 0.06 -0.47 -0.04 7.28 6.88 2qgbB1 PHE 95 HE2 -0.14 0.00 -0.21 -0.04 7.38 6.99 2qgbB1 PHE 95 HZ -0.06 0.01 -0.17 -0.04 7.32 7.06 2qgbB1 THR 96 H 0.23 0.17 0.16 -0.55 8.28 8.29 2qgbB1 THR 96 HA -0.01 0.29 1.11 -0.75 4.39 5.02 2qgbB1 THR 96 HB 0.10 -0.04 0.10 -0.04 4.32 4.45 2qgbB1 THR 96 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 2qgbB1 ALA 97 H -0.00 0.61 0.32 -0.55 8.40 8.77 2qgbB1 ALA 97 HA 0.07 0.10 0.72 -0.75 4.34 4.48 2qgbB1 ALA 97 HB3 -0.47 0.03 -0.01 -0.04 1.41 0.92 2qgbB1 ASN 98 H 0.29 0.30 0.07 -0.55 8.53 8.65 2qgbB1 ASN 98 HA 0.06 0.00 0.81 -0.75 4.76 4.87 2qgbB1 ASN 98 HB2 0.11 0.00 -0.15 -0.04 2.88 2.80 2qgbB1 ASN 98 HB3 0.14 0.04 0.11 -0.04 2.79 3.04 2qgbB1 ASN 98 HD21 0.04 0.04 -0.01 -0.04 7.03 7.06 2qgbB1 ASN 98 HD22 0.07 0.06 -0.00 -0.04 7.74 7.82 2qgbB1 ASP 99 H 0.04 0.17 0.12 -0.55 8.40 8.18 2qgbB1 ASP 99 HA 0.08 0.20 0.44 -0.75 4.63 4.59 2qgbB1 ASP 99 HB2 0.03 -0.05 0.12 -0.04 2.71 2.76 2qgbB1 ASP 99 HB3 0.04 0.07 0.03 -0.04 2.70 2.79 2qgbB1 SER 100 H 0.04 -0.07 -0.22 -0.55 8.46 7.67 2qgbB1 SER 100 HA 0.02 0.06 0.36 -0.75 4.49 4.18 2qgbB1 SER 100 HB2 0.03 -0.05 0.03 -0.04 3.95 3.93 2qgbB1 SER 100 HB3 0.02 0.04 0.03 -0.04 3.93 3.97 2qgbB1 GLY 101 H 0.05 -0.06 -0.28 -0.55 8.43 7.59 2qgbB1 GLY 101 HA2 -0.00 0.02 0.22 -0.51 4.01 3.74 2qgbB1 GLY 101 HA3 0.00 -0.02 0.28 -0.51 4.01 3.76 2qgbB1 PRO 102 HA -0.04 0.07 0.39 -0.51 4.44 4.35 2qgbB1 PRO 102 HB2 -0.15 -0.00 -0.51 -0.04 2.28 1.58 2qgbB1 PRO 102 HB3 -0.07 -0.13 -0.52 -0.04 2.02 1.26 2qgbB1 PRO 102 HG2 -0.07 0.20 -0.06 -0.04 2.03 2.05 2qgbB1 PRO 102 HG3 -0.05 0.03 -0.01 -0.04 2.03 1.97 2qgbB1 PRO 102 HD2 -0.09 0.07 0.10 -0.04 3.68 3.71 2qgbB1 PRO 102 HD3 -0.04 0.10 0.14 -0.04 3.65 3.81 2qgbB1 ARG 103 H -0.05 0.08 0.21 -0.55 8.46 8.15 2qgbB1 ARG 103 HA 0.06 0.00 0.20 -0.75 4.34 3.85 2qgbB1 ARG 103 HB2 0.02 -0.05 -0.03 -0.04 1.90 1.80 2qgbB1 ARG 103 HB3 0.07 -0.01 0.09 -0.04 1.80 1.91 2qgbB1 ARG 103 HG2 0.00 -0.10 0.16 -0.04 1.67 1.69 2qgbB1 ARG 103 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 2qgbB1 ARG 103 HD2 0.04 -0.03 0.02 -0.04 3.22 3.21 2qgbB1 ARG 103 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 2qgbB1 ARG 104 H -0.11 0.61 0.17 -0.55 8.46 8.58 2qgbB1 ARG 104 HA 0.09 0.30 1.12 -0.75 4.34 5.10 2qgbB1 ARG 104 HB2 -0.04 -0.08 0.02 -0.04 1.90 1.77 2qgbB1 ARG 104 HB3 0.00 0.00 -0.09 -0.04 1.80 1.68 2qgbB1 ARG 104 HG2 0.02 0.06 -0.12 -0.04 1.67 1.59 2qgbB1 ARG 104 HG3 0.00 -0.10 -0.15 -0.04 1.67 1.38 2qgbB1 ARG 104 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.03 2qgbB1 ARG 104 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 2qgbB1 TYR 105 H 0.22 0.73 0.20 -0.55 8.29 8.89 2qgbB1 TYR 105 HA -0.06 0.19 0.89 -0.75 4.56 4.83 2qgbB1 TYR 105 HB2 -0.05 0.01 0.21 -0.04 3.06 3.18 2qgbB1 TYR 105 HB3 -0.16 -0.05 -0.09 -0.04 2.98 2.64 2qgbB1 TYR 105 HD2 0.01 0.11 -0.09 -0.04 7.15 7.14 2qgbB1 TYR 105 HE2 0.16 0.04 -0.07 -0.04 6.85 6.94 2qgbB1 THR 106 H -0.03 0.75 0.33 -0.55 8.28 8.78 2qgbB1 THR 106 HA -0.06 0.19 0.99 -0.75 4.39 4.76 2qgbB1 THR 106 HB -0.04 -0.02 0.16 -0.04 4.32 4.38 2qgbB1 THR 106 HG23 -0.06 -0.02 -0.30 -0.04 1.22 0.81 2qgbB1 ILE 107 H -0.08 0.70 0.30 -0.55 8.25 8.61 2qgbB1 ILE 107 HA -0.08 0.19 0.92 -0.75 4.18 4.45 2qgbB1 ILE 107 HB -0.06 -0.03 0.18 -0.04 1.89 1.93 2qgbB1 ILE 107 HG12 -0.15 -0.01 -0.18 -0.04 1.49 1.11 2qgbB1 ILE 107 HG13 -0.11 -0.01 -0.11 -0.04 1.21 0.94 2qgbB1 ILE 107 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.72 2qgbB1 ILE 107 HD13 -0.48 0.02 -0.16 -0.04 0.88 0.22 2qgbB1 ALA 108 H -0.04 0.64 0.34 -0.55 8.40 8.80 2qgbB1 ALA 108 HA -0.04 0.30 1.07 -0.75 4.34 4.92 2qgbB1 ALA 108 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 2qgbB1 ALA 109 H -0.04 0.68 0.46 -0.55 8.40 8.95 2qgbB1 ALA 109 HA 0.03 0.28 1.05 -0.75 4.34 4.94 2qgbB1 ALA 109 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 2qgbB1 LEU 110 H 0.08 0.58 0.34 -0.55 8.37 8.83 2qgbB1 LEU 110 HA 0.04 0.18 0.94 -0.75 4.35 4.76 2qgbB1 LEU 110 HB2 0.04 0.04 -0.08 -0.04 1.64 1.60 2qgbB1 LEU 110 HB3 0.07 -0.14 0.16 -0.04 1.64 1.69 2qgbB1 LEU 110 HG 0.10 -0.01 -0.27 -0.04 1.64 1.43 2qgbB1 LEU 110 HD13 0.06 0.02 -0.17 -0.04 0.93 0.81 2qgbB1 LEU 110 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 2qgbB1 LEU 111 H 0.10 0.68 0.37 -0.55 8.37 8.98 2qgbB1 LEU 111 HA 0.30 0.15 0.92 -0.75 4.35 4.96 2qgbB1 LEU 111 HB2 0.13 -0.03 0.18 -0.04 1.64 1.88 2qgbB1 LEU 111 HB3 0.49 0.06 -0.01 -0.04 1.64 2.14 2qgbB1 LEU 111 HG -0.08 0.09 -0.05 -0.04 1.64 1.57 2qgbB1 LEU 111 HD13 -0.37 -0.01 -0.10 -0.04 0.93 0.41 2qgbB1 LEU 111 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.63 2qgbB1 SER 112 H 0.34 0.77 0.47 -0.55 8.46 9.49 2qgbB1 SER 112 HA 0.25 0.10 0.66 -0.75 4.49 4.75 2qgbB1 SER 112 HB2 0.11 -0.02 0.05 -0.04 3.95 4.05 2qgbB1 SER 112 HB3 0.02 0.04 0.11 -0.04 3.93 4.05 2qgbB1 PRO 113 HA -1.09 0.06 0.33 -0.51 4.44 3.23 2qgbB1 PRO 113 HB2 -0.10 0.05 0.07 -0.04 2.28 2.26 2qgbB1 PRO 113 HB3 -0.52 0.12 -0.01 -0.04 2.02 1.57 2qgbB1 PRO 113 HG2 -0.41 0.11 0.05 -0.04 2.03 1.74 2qgbB1 PRO 113 HG3 -1.52 0.05 -0.01 -0.04 2.03 0.51 2qgbB1 PRO 113 HD2 -0.25 0.14 0.19 -0.04 3.68 3.72 2qgbB1 PRO 113 HD3 -0.70 0.08 0.17 -0.04 3.65 3.17 2qgbB1 TYR 114 H 0.08 0.12 -0.15 -0.55 8.29 7.79 2qgbB1 TYR 114 HA -0.01 0.11 0.90 -0.75 4.56 4.80 2qgbB1 TYR 114 HB2 -0.12 0.00 0.06 -0.04 3.06 2.96 2qgbB1 TYR 114 HB3 -0.22 0.03 0.19 -0.04 2.98 2.94 2qgbB1 TYR 114 HD2 -0.29 -0.06 -0.06 -0.04 7.15 6.70 2qgbB1 TYR 114 HE2 -0.01 0.05 -0.03 -0.04 6.85 6.82 2qgbB1 SER 115 H 0.19 0.37 -0.18 -0.55 8.46 8.30 2qgbB1 SER 115 HA 0.17 0.15 0.73 -0.75 4.49 4.78 2qgbB1 SER 115 HB2 0.06 0.11 -0.31 -0.04 3.95 3.76 2qgbB1 SER 115 HB3 0.09 -0.09 -0.12 -0.04 3.93 3.77 2qgbB1 TYR 116 H -0.22 0.32 0.24 -0.55 8.29 8.08 2qgbB1 TYR 116 HA 0.08 0.27 0.67 -0.75 4.56 4.82 2qgbB1 TYR 116 HB2 0.03 0.05 0.14 -0.04 3.06 3.24 2qgbB1 TYR 116 HB3 0.07 0.05 0.03 -0.04 2.98 3.09 2qgbB1 TYR 116 HD2 -0.22 -0.01 -0.30 -0.04 7.15 6.58 2qgbB1 TYR 116 HE2 -0.41 0.06 -0.01 -0.04 6.85 6.45 2qgbB1 SER 117 H 0.18 0.49 0.38 -0.55 8.46 8.96 2qgbB1 SER 117 HA 0.04 0.00 0.88 -0.75 4.49 4.66 2qgbB1 SER 117 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 2qgbB1 SER 117 HB3 0.04 -0.09 -0.01 -0.04 3.93 3.83 2qgbB1 THR 118 H 0.08 0.35 0.22 -0.55 8.28 8.39 2qgbB1 THR 118 HA 0.06 0.34 0.91 -0.75 4.39 4.94 2qgbB1 THR 118 HB 0.14 -0.04 -0.08 -0.04 4.32 4.30 2qgbB1 THR 118 HG23 0.11 -0.00 -0.01 -0.04 1.22 1.27 2qgbB1 THR 119 H 0.01 0.55 0.32 -0.55 8.28 8.61 2qgbB1 THR 119 HA 0.01 0.16 0.80 -0.75 4.39 4.60 2qgbB1 THR 119 HB 0.01 0.00 -0.11 -0.04 4.32 4.18 2qgbB1 THR 119 HG23 -0.01 -0.01 -0.17 -0.04 1.22 1.00 2qgbB1 ALA 120 H -0.02 0.25 0.20 -0.55 8.40 8.28 2qgbB1 ALA 120 HA -0.06 0.34 0.99 -0.75 4.34 4.86 2qgbB1 ALA 120 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 2qgbB1 VAL 121 H -0.05 0.67 0.28 -0.55 8.24 8.59 2qgbB1 VAL 121 HA -0.04 0.15 0.84 -0.75 4.13 4.33 2qgbB1 VAL 121 HB -0.04 -0.05 0.14 -0.04 2.12 2.13 2qgbB1 VAL 121 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2qgbB1 VAL 121 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 2qgbB1 VAL 122 H -0.08 0.25 0.07 -0.55 8.24 7.93 2qgbB1 VAL 122 HA -0.23 0.42 1.03 -0.75 4.13 4.60 2qgbB1 VAL 122 HB -0.14 -0.02 0.12 -0.04 2.12 2.04 2qgbB1 VAL 122 HG13 -0.53 -0.01 -0.18 -0.04 0.97 0.20 2qgbB1 VAL 122 HG23 -0.12 -0.02 -0.21 -0.04 0.95 0.56 2qgbB1 THR 123 H -0.14 0.60 0.27 -0.55 8.28 8.46 2qgbB1 THR 123 HA -0.07 0.22 0.92 -0.75 4.39 4.70 2qgbB1 THR 123 HB -0.04 0.05 0.06 -0.04 4.32 4.36 2qgbB1 THR 123 HG23 -0.04 -0.00 -0.25 -0.04 1.22 0.88 2qgbB1 ASN 124 H -0.03 0.26 0.09 -0.55 8.53 8.30 2qgbB1 ASN 124 HA -0.03 0.07 0.80 -0.75 4.76 4.85 2qgbB1 ASN 124 HB2 -0.02 0.04 0.12 -0.04 2.88 2.97 2qgbB1 ASN 124 HB3 -0.01 0.07 0.10 -0.04 2.79 2.92 2qgbB1 ASN 124 HD21 -0.01 0.15 -0.05 -0.04 7.03 7.07 2qgbB1 ASN 124 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70