============================================================================= 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 17 0.840 17.083 -14.103 11.727 -99.200 -91.000 TRP 19 1.040 9.246 -11.964 17.292 -99.200 -91.000 TRP6 19 1.020 9.200 -9.618 17.001 -99.200 -91.000 PHE 25 1.000 13.138 -5.655 26.158 -99.200 -91.000 TYR 47 0.840 6.178 0.476 15.505 -99.200 -91.000 HIS 53 0.900 -4.489 -1.799 20.747 -99.200 -91.000 PHE 55 1.000 -0.294 -8.753 26.465 -99.200 -91.000 TYR 60 0.840 -3.163 -12.341 28.982 -99.200 -91.000 PHE 95 1.000 -0.276 3.982 28.214 -99.200 -91.000 HIS 118 0.900 9.614 3.626 5.999 -99.200 -91.000 HIS 121 0.900 5.187 12.948 8.117 -99.200 -91.000 PHE 138 1.000 11.837 4.294 31.067 -99.200 -91.000 TYR 146 0.840 19.331 2.120 10.157 -99.200 -91.000 PHE 156 1.000 17.801 3.405 14.560 -99.200 -91.000 HIS 171 0.900 13.363 8.786 31.182 -99.200 -91.000 PHE 172 1.000 18.893 6.174 22.595 -99.200 -91.000 PHE 173 1.000 17.745 1.648 28.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qc5A1 SER 30 HA 0.01 -0.09 0.18 -0.75 4.49 3.84 1qc5A1 SER 30 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1qc5A1 SER 30 HB3 0.01 -0.12 0.11 -0.04 3.93 3.90 1qc5A1 THR 31 H 0.02 -0.02 0.09 -0.55 8.28 7.82 1qc5A1 THR 31 HA 0.02 0.07 0.33 -0.75 4.39 4.06 1qc5A1 THR 31 HB 0.02 -0.03 0.01 -0.04 4.32 4.28 1qc5A1 THR 31 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 1qc5A1 GLN 32 H 0.03 0.23 0.11 -0.55 8.47 8.29 1qc5A1 GLN 32 HA 0.03 0.09 0.34 -0.75 4.36 4.06 1qc5A1 GLN 32 HB2 0.03 -0.05 -0.05 -0.04 2.15 2.03 1qc5A1 GLN 32 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.97 1qc5A1 GLN 32 HG2 0.02 0.58 0.15 -0.04 2.40 3.11 1qc5A1 GLN 32 HG3 0.02 -0.09 -0.01 -0.04 2.39 2.27 1qc5A1 GLN 32 HE21 0.02 0.78 0.16 -0.04 6.97 7.88 1qc5A1 GLN 32 HE22 0.02 0.14 0.14 -0.04 7.69 7.95 1qc5A1 LEU 33 H 0.04 0.47 0.13 -0.55 8.37 8.47 1qc5A1 LEU 33 HA 0.07 0.25 0.87 -0.75 4.35 4.78 1qc5A1 LEU 33 HB2 0.04 -0.11 -0.32 -0.04 1.64 1.21 1qc5A1 LEU 33 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.56 1qc5A1 LEU 33 HG 0.09 0.02 -0.13 -0.04 1.64 1.58 1qc5A1 LEU 33 HD13 0.06 0.01 0.06 -0.04 0.93 1.02 1qc5A1 LEU 33 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 1qc5A1 ASP 34 H 0.12 0.77 0.26 -0.55 8.40 9.00 1qc5A1 ASP 34 HA 0.12 0.13 0.95 -0.75 4.63 5.08 1qc5A1 ASP 34 HB2 0.24 0.13 0.14 -0.04 2.71 3.18 1qc5A1 ASP 34 HB3 0.34 -0.06 0.00 -0.04 2.70 2.94 1qc5A1 ILE 35 H 0.10 0.81 0.33 -0.55 8.25 8.94 1qc5A1 ILE 35 HA 0.23 0.33 1.21 -0.75 4.18 5.19 1qc5A1 ILE 35 HB 0.06 -0.02 0.13 -0.04 1.89 2.02 1qc5A1 ILE 35 HG12 0.11 0.04 -0.23 -0.04 1.49 1.38 1qc5A1 ILE 35 HG13 0.08 0.01 -0.26 -0.04 1.21 1.00 1qc5A1 ILE 35 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 1qc5A1 ILE 35 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.74 1qc5A1 VAL 36 H 0.20 0.72 0.38 -0.55 8.24 8.99 1qc5A1 VAL 36 HA -0.12 0.32 1.15 -0.75 4.13 4.73 1qc5A1 VAL 36 HB -0.19 0.01 0.09 -0.04 2.12 1.98 1qc5A1 VAL 36 HG13 -0.15 -0.04 -0.27 -0.04 0.97 0.46 1qc5A1 VAL 36 HG23 -0.86 -0.01 -0.25 -0.04 0.95 -0.21 1qc5A1 ILE 37 H -0.06 0.59 0.40 -0.55 8.25 8.64 1qc5A1 ILE 37 HA 0.07 0.14 0.94 -0.75 4.18 4.57 1qc5A1 ILE 37 HB -0.01 -0.06 0.20 -0.04 1.89 1.97 1qc5A1 ILE 37 HG12 0.03 0.02 -0.09 -0.04 1.49 1.42 1qc5A1 ILE 37 HG13 0.00 0.05 -0.06 -0.04 1.21 1.16 1qc5A1 ILE 37 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 1qc5A1 ILE 37 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.73 1qc5A1 VAL 38 H 0.10 0.94 0.41 -0.55 8.24 9.15 1qc5A1 VAL 38 HA 0.09 0.20 0.96 -0.75 4.13 4.63 1qc5A1 VAL 38 HB 0.14 -0.04 0.14 -0.04 2.12 2.32 1qc5A1 VAL 38 HG13 0.20 -0.04 -0.28 -0.04 0.97 0.81 1qc5A1 VAL 38 HG23 0.06 0.03 -0.19 -0.04 0.95 0.80 1qc5A1 LEU 39 H 0.12 0.77 0.39 -0.55 8.37 9.10 1qc5A1 LEU 39 HA 0.10 0.15 1.07 -0.75 4.35 4.92 1qc5A1 LEU 39 HB2 0.14 -0.03 0.17 -0.04 1.64 1.88 1qc5A1 LEU 39 HB3 0.19 0.03 -0.05 -0.04 1.64 1.77 1qc5A1 LEU 39 HG 0.08 0.06 -0.15 -0.04 1.64 1.59 1qc5A1 LEU 39 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 1qc5A1 LEU 39 HD23 0.06 0.01 -0.13 -0.04 0.89 0.79 1qc5A1 ASP 40 H -0.02 0.61 0.40 -0.55 8.40 8.84 1qc5A1 ASP 40 HA -1.31 0.10 0.70 -0.75 4.63 3.37 1qc5A1 ASP 40 HB2 -0.05 0.04 0.30 -0.04 2.71 2.97 1qc5A1 ASP 40 HB3 -0.01 0.03 0.40 -0.04 2.70 3.08 1qc5A1 GLY 41 H -0.32 0.83 0.41 -0.55 8.43 8.80 1qc5A1 GLY 41 HA2 -0.01 0.16 0.61 -0.51 4.01 4.25 1qc5A1 GLY 41 HA3 -0.17 -0.05 0.35 -0.51 4.01 3.63 1qc5A1 SER 42 H -0.06 -0.00 -0.36 -0.55 8.46 7.49 1qc5A1 SER 42 HA -0.03 0.12 0.19 -0.75 4.49 4.01 1qc5A1 SER 42 HB2 0.02 0.03 0.00 -0.04 3.95 3.96 1qc5A1 SER 42 HB3 0.05 -0.04 -0.02 -0.04 3.93 3.88 1qc5A1 ASN 43 H -0.01 0.23 0.18 -0.55 8.53 8.39 1qc5A1 ASN 43 HA -0.01 0.16 0.43 -0.75 4.76 4.59 1qc5A1 ASN 43 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1qc5A1 ASN 43 HB3 -0.02 0.05 0.07 -0.04 2.79 2.85 1qc5A1 ASN 43 HD21 -0.04 -0.12 0.08 -0.04 7.03 6.90 1qc5A1 ASN 43 HD22 -0.03 0.14 0.06 -0.04 7.74 7.86 1qc5A1 SER 44 H 0.04 -0.01 -0.32 -0.55 8.46 7.62 1qc5A1 SER 44 HA 0.04 0.11 0.30 -0.75 4.49 4.18 1qc5A1 SER 44 HB2 0.06 -0.01 0.05 -0.04 3.95 4.01 1qc5A1 SER 44 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 1qc5A1 ILE 45 H 0.12 0.27 -0.52 -0.55 8.25 7.57 1qc5A1 ILE 45 HA 0.14 -0.06 0.57 -0.75 4.18 4.07 1qc5A1 ILE 45 HB 0.28 0.24 0.06 -0.04 1.89 2.43 1qc5A1 ILE 45 HG12 0.10 -0.06 -0.06 -0.04 1.49 1.42 1qc5A1 ILE 45 HG13 0.11 -0.12 -0.08 -0.04 1.21 1.08 1qc5A1 ILE 45 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.86 1qc5A1 ILE 45 HD13 0.14 0.01 -0.03 -0.04 0.88 0.96 1qc5A1 TYR 46 H 0.19 0.17 0.17 -0.55 8.29 8.27 1qc5A1 TYR 46 HA 0.13 -0.07 0.54 -0.75 4.56 4.41 1qc5A1 TYR 46 HB2 0.07 0.23 -0.35 -0.04 3.06 2.96 1qc5A1 TYR 46 HB3 0.05 -0.00 -0.01 -0.04 2.98 2.98 1qc5A1 TYR 46 HD2 0.05 0.03 -0.02 -0.04 7.15 7.17 1qc5A1 TYR 46 HE2 0.04 0.01 0.02 -0.04 6.85 6.87 1qc5A1 PRO 47 HA -0.70 0.16 0.43 -0.51 4.44 3.82 1qc5A1 PRO 47 HB2 -0.27 -0.06 0.07 -0.04 2.28 1.98 1qc5A1 PRO 47 HB3 -0.80 0.14 0.12 -0.04 2.02 1.44 1qc5A1 PRO 47 HG2 -0.16 -0.12 0.07 -0.04 2.03 1.78 1qc5A1 PRO 47 HG3 -0.19 0.13 0.07 -0.04 2.03 2.00 1qc5A1 PRO 47 HD2 -0.10 0.04 0.53 -0.04 3.68 4.11 1qc5A1 PRO 47 HD3 -0.23 0.16 -0.01 -0.04 3.65 3.53 1qc5A1 TRP 48 H 0.18 0.25 0.17 -0.55 7.97 8.03 1qc5A1 TRP 48 HA -0.02 0.11 0.37 -0.75 4.62 4.33 1qc5A1 TRP 48 HB2 0.02 0.09 0.17 -0.04 3.23 3.46 1qc5A1 TRP 48 HB3 -0.01 0.04 0.10 -0.04 3.23 3.31 1qc5A1 TRP 48 HD1 0.00 0.08 -0.04 -0.04 7.22 7.23 1qc5A1 TRP 48 HE1 0.02 0.53 -0.18 -0.04 10.20 10.53 1qc5A1 TRP 48 HE3 0.01 0.05 -0.03 -0.04 7.59 7.57 1qc5A1 TRP 48 HZ2 0.00 0.08 -0.22 -0.04 7.44 7.26 1qc5A1 TRP 48 HZ3 -0.03 0.11 0.03 -0.04 7.13 7.20 1qc5A1 TRP 48 HH2 -0.04 0.02 -0.15 -0.04 7.19 6.99 1qc5A1 ASP 49 H 0.01 0.07 -0.26 -0.55 8.40 7.68 1qc5A1 ASP 49 HA -0.07 0.14 0.35 -0.75 4.63 4.30 1qc5A1 ASP 49 HB2 -0.07 -0.04 -0.01 -0.04 2.71 2.55 1qc5A1 ASP 49 HB3 -0.05 0.06 -0.01 -0.04 2.70 2.66 1qc5A1 SER 50 H -0.13 0.36 -0.51 -0.55 8.46 7.64 1qc5A1 SER 50 HA -0.10 0.07 0.40 -0.75 4.49 4.11 1qc5A1 SER 50 HB2 -0.11 0.17 -0.03 -0.04 3.95 3.93 1qc5A1 SER 50 HB3 -0.10 0.15 -0.12 -0.04 3.93 3.82 1qc5A1 VAL 51 H -0.43 0.37 -0.20 -0.55 8.24 7.44 1qc5A1 VAL 51 HA -0.25 0.06 0.50 -0.75 4.13 3.69 1qc5A1 VAL 51 HB -1.63 0.15 0.14 -0.04 2.12 0.74 1qc5A1 VAL 51 HG13 -0.56 0.01 -0.15 -0.04 0.97 0.23 1qc5A1 VAL 51 HG23 -0.49 -0.01 -0.03 -0.04 0.95 0.38 1qc5A1 THR 52 H -0.52 0.40 -0.02 -0.55 8.28 7.59 1qc5A1 THR 52 HA -0.16 0.08 0.37 -0.75 4.39 3.93 1qc5A1 THR 52 HB -0.06 0.01 -0.00 -0.04 4.32 4.23 1qc5A1 THR 52 HG23 -0.10 0.06 0.03 -0.04 1.22 1.17 1qc5A1 ALA 53 H -0.13 0.44 -0.37 -0.55 8.40 7.79 1qc5A1 ALA 53 HA -0.06 0.04 0.40 -0.75 4.34 3.97 1qc5A1 ALA 53 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1qc5A1 PHE 54 H 0.03 0.32 -0.40 -0.55 8.34 7.75 1qc5A1 PHE 54 HA -0.11 -0.02 0.34 -0.75 4.62 4.08 1qc5A1 PHE 54 HB2 -0.14 -0.07 -0.01 -0.04 3.15 2.89 1qc5A1 PHE 54 HB3 -0.18 0.24 0.20 -0.04 3.06 3.27 1qc5A1 PHE 54 HD2 -0.14 0.02 -0.14 -0.04 7.28 6.98 1qc5A1 PHE 54 HE2 -0.16 -0.00 -0.17 -0.04 7.38 7.01 1qc5A1 PHE 54 HZ -0.18 0.03 -0.16 -0.04 7.32 6.98 1qc5A1 LEU 55 H -0.06 0.51 -0.16 -0.55 8.37 8.12 1qc5A1 LEU 55 HA -0.39 0.01 0.32 -0.75 4.35 3.54 1qc5A1 LEU 55 HB2 -0.08 0.13 0.10 -0.04 1.64 1.76 1qc5A1 LEU 55 HB3 -0.06 -0.03 -0.05 -0.04 1.64 1.46 1qc5A1 LEU 55 HG -0.01 0.16 -0.03 -0.04 1.64 1.71 1qc5A1 LEU 55 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1qc5A1 LEU 55 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1qc5A1 ASN 56 H -0.11 0.63 -0.19 -0.55 8.53 8.31 1qc5A1 ASN 56 HA -0.09 -0.00 0.35 -0.75 4.76 4.26 1qc5A1 ASN 56 HB2 -0.07 0.04 0.09 -0.04 2.88 2.90 1qc5A1 ASN 56 HB3 -0.08 0.07 0.16 -0.04 2.79 2.90 1qc5A1 ASN 56 HD21 -0.05 -0.03 -0.13 -0.04 7.03 6.78 1qc5A1 ASN 56 HD22 -0.07 0.04 -0.25 -0.04 7.74 7.43 1qc5A1 ASP 57 H -0.13 0.60 -0.11 -0.55 8.40 8.21 1qc5A1 ASP 57 HA -0.10 0.01 0.36 -0.75 4.63 4.15 1qc5A1 ASP 57 HB2 -0.12 0.06 0.12 -0.04 2.71 2.73 1qc5A1 ASP 57 HB3 -0.09 -0.04 0.03 -0.04 2.70 2.56 1qc5A1 LEU 58 H -0.34 0.49 -0.30 -0.55 8.37 7.68 1qc5A1 LEU 58 HA -0.22 0.08 0.52 -0.75 4.35 3.97 1qc5A1 LEU 58 HB2 -0.73 -0.05 0.03 -0.04 1.64 0.86 1qc5A1 LEU 58 HB3 -0.55 0.05 0.09 -0.04 1.64 1.19 1qc5A1 LEU 58 HG -0.23 0.02 -0.28 -0.04 1.64 1.10 1qc5A1 LEU 58 HD13 -0.22 -0.00 -0.06 -0.04 0.93 0.61 1qc5A1 LEU 58 HD23 -0.37 -0.02 -0.14 -0.04 0.89 0.32 1qc5A1 LEU 59 H -0.20 0.68 0.01 -0.55 8.37 8.32 1qc5A1 LEU 59 HA -0.09 0.07 0.42 -0.75 4.35 4.00 1qc5A1 LEU 59 HB2 -0.09 0.08 0.05 -0.04 1.64 1.64 1qc5A1 LEU 59 HB3 -0.05 -0.09 -0.04 -0.04 1.64 1.42 1qc5A1 LEU 59 HG -0.13 0.08 0.04 -0.04 1.64 1.59 1qc5A1 LEU 59 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 1qc5A1 LEU 59 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.71 1qc5A1 GLU 60 H -0.10 0.62 -0.13 -0.55 8.60 8.44 1qc5A1 GLU 60 HA -0.06 -0.00 0.42 -0.75 4.29 3.89 1qc5A1 GLU 60 HB2 -0.05 -0.08 0.08 -0.04 2.09 1.99 1qc5A1 GLU 60 HB3 -0.07 -0.01 0.09 -0.04 1.99 1.96 1qc5A1 GLU 60 HG2 -0.08 0.16 0.06 -0.04 2.34 2.43 1qc5A1 GLU 60 HG3 -0.06 0.02 -0.26 -0.04 2.34 2.00 1qc5A1 ARG 61 H -0.08 0.28 -0.67 -0.55 8.46 7.43 1qc5A1 ARG 61 HA -0.04 0.09 0.65 -0.75 4.34 4.28 1qc5A1 ARG 61 HB2 -0.07 0.17 0.04 -0.04 1.90 1.99 1qc5A1 ARG 61 HB3 -0.05 -0.06 0.13 -0.04 1.80 1.78 1qc5A1 ARG 61 HG2 -0.05 -0.07 -0.07 -0.04 1.67 1.44 1qc5A1 ARG 61 HG3 -0.07 0.05 -0.08 -0.04 1.67 1.53 1qc5A1 ARG 61 HD2 -0.06 -0.09 -0.02 -0.04 3.22 3.01 1qc5A1 ARG 61 HD3 -0.08 0.08 0.00 -0.04 3.22 3.18 1qc5A1 MET 62 H -0.05 0.39 -0.41 -0.55 8.47 7.86 1qc5A1 MET 62 HA -0.03 0.19 0.90 -0.75 4.52 4.83 1qc5A1 MET 62 HB2 -0.02 0.01 -0.04 -0.04 2.15 2.06 1qc5A1 MET 62 HB3 -0.01 -0.04 -0.07 -0.04 2.03 1.86 1qc5A1 MET 62 HG2 -0.05 0.06 -0.18 -0.04 2.63 2.43 1qc5A1 MET 62 HG3 -0.06 0.09 -0.06 -0.04 2.56 2.48 1qc5A1 MET 62 HE3 -0.01 0.00 -0.11 -0.04 2.10 1.94 1qc5A1 ASP 63 H -0.01 0.21 0.08 -0.55 8.40 8.14 1qc5A1 ASP 63 HA -0.01 0.08 0.73 -0.75 4.63 4.68 1qc5A1 ASP 63 HB2 0.00 -0.02 0.22 -0.04 2.71 2.87 1qc5A1 ASP 63 HB3 -0.00 0.01 0.06 -0.04 2.70 2.72 1qc5A1 ILE 64 H -0.00 0.10 0.08 -0.55 8.25 7.88 1qc5A1 ILE 64 HA 0.02 0.36 0.89 -0.75 4.18 4.69 1qc5A1 ILE 64 HB 0.00 -0.23 -0.16 -0.04 1.89 1.45 1qc5A1 ILE 64 HG12 0.03 0.10 -0.28 -0.04 1.49 1.30 1qc5A1 ILE 64 HG13 0.00 -0.02 -0.35 -0.04 1.21 0.80 1qc5A1 ILE 64 HG23 0.04 0.02 -0.37 -0.04 0.93 0.59 1qc5A1 ILE 64 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1qc5A1 GLY 65 H 0.03 0.81 0.27 -0.55 8.43 9.00 1qc5A1 GLY 65 HA2 0.02 0.14 0.41 -0.51 4.01 4.07 1qc5A1 GLY 65 HA3 0.02 0.00 0.38 -0.51 4.01 3.90 1qc5A1 PRO 66 HA 0.03 0.16 0.42 -0.51 4.44 4.53 1qc5A1 PRO 66 HB2 0.01 0.04 0.01 -0.04 2.28 2.31 1qc5A1 PRO 66 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1qc5A1 PRO 66 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1qc5A1 PRO 66 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1qc5A1 PRO 66 HD2 0.02 0.13 0.29 -0.04 3.68 4.08 1qc5A1 PRO 66 HD3 0.02 0.12 0.24 -0.04 3.65 3.98 1qc5A1 LYS 67 H 0.02 0.05 -0.30 -0.55 8.42 7.63 1qc5A1 LYS 67 HA 0.02 0.24 0.82 -0.75 4.32 4.64 1qc5A1 LYS 67 HB2 0.01 -0.04 0.00 -0.04 1.87 1.80 1qc5A1 LYS 67 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 1qc5A1 LYS 67 HG2 0.01 0.08 -0.08 -0.04 1.46 1.43 1qc5A1 LYS 67 HG3 0.01 -0.07 -0.09 -0.04 1.46 1.27 1qc5A1 LYS 67 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1qc5A1 LYS 67 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1qc5A1 LYS 67 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1qc5A1 LYS 67 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1qc5A1 GLN 68 H 0.02 0.37 -0.55 -0.55 8.47 7.76 1qc5A1 GLN 68 HA 0.02 0.19 0.74 -0.75 4.36 4.56 1qc5A1 GLN 68 HB2 0.02 -0.04 -0.01 -0.04 2.15 2.07 1qc5A1 GLN 68 HB3 0.01 0.07 0.22 -0.04 2.02 2.28 1qc5A1 GLN 68 HG2 0.01 0.09 -0.08 -0.04 2.40 2.38 1qc5A1 GLN 68 HG3 0.01 -0.14 -0.59 -0.04 2.39 1.63 1qc5A1 GLN 68 HE21 0.00 -0.06 -0.04 -0.04 6.97 6.83 1qc5A1 GLN 68 HE22 0.01 0.05 -0.03 -0.04 7.69 7.67 1qc5A1 THR 69 H 0.02 0.47 0.36 -0.55 8.28 8.58 1qc5A1 THR 69 HA 0.04 0.19 0.99 -0.75 4.39 4.86 1qc5A1 THR 69 HB 0.02 -0.04 -0.04 -0.04 4.32 4.22 1qc5A1 THR 69 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.07 1qc5A1 GLN 70 H 0.06 0.84 0.54 -0.55 8.47 9.36 1qc5A1 GLN 70 HA 0.07 0.10 0.96 -0.75 4.36 4.73 1qc5A1 GLN 70 HB2 0.07 -0.07 0.16 -0.04 2.15 2.26 1qc5A1 GLN 70 HB3 0.07 0.17 0.07 -0.04 2.02 2.29 1qc5A1 GLN 70 HG2 0.05 -0.02 -0.15 -0.04 2.40 2.24 1qc5A1 GLN 70 HG3 0.05 0.07 -0.22 -0.04 2.39 2.25 1qc5A1 GLN 70 HE21 0.04 0.37 -0.03 -0.04 6.97 7.30 1qc5A1 GLN 70 HE22 0.06 -0.13 -0.08 -0.04 7.69 7.50 1qc5A1 VAL 71 H 0.14 0.26 0.22 -0.55 8.24 8.31 1qc5A1 VAL 71 HA 0.07 0.40 1.19 -0.75 4.13 5.04 1qc5A1 VAL 71 HB 0.23 -0.07 0.03 -0.04 2.12 2.27 1qc5A1 VAL 71 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.86 1qc5A1 VAL 71 HG23 0.06 -0.00 -0.24 -0.04 0.95 0.72 1qc5A1 GLY 72 H -0.04 0.74 0.49 -0.55 8.43 9.08 1qc5A1 GLY 72 HA2 -0.11 0.27 0.69 -0.51 4.01 4.35 1qc5A1 GLY 72 HA3 -0.12 -0.07 0.27 -0.51 4.01 3.58 1qc5A1 ILE 73 H -0.72 0.49 0.29 -0.55 8.25 7.76 1qc5A1 ILE 73 HA -0.21 0.26 1.17 -0.75 4.18 4.65 1qc5A1 ILE 73 HB -0.75 -0.07 0.09 -0.04 1.89 1.12 1qc5A1 ILE 73 HG12 -0.14 0.04 -0.01 -0.04 1.49 1.33 1qc5A1 ILE 73 HG13 -0.48 -0.03 -0.50 -0.04 1.21 0.16 1qc5A1 ILE 73 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1qc5A1 ILE 73 HD13 0.09 0.00 -0.09 -0.04 0.88 0.84 1qc5A1 VAL 74 H -0.09 0.76 0.43 -0.55 8.24 8.79 1qc5A1 VAL 74 HA -0.13 0.17 1.21 -0.75 4.13 4.62 1qc5A1 VAL 74 HB -0.17 -0.02 -0.02 -0.04 2.12 1.87 1qc5A1 VAL 74 HG13 -0.36 -0.02 -0.17 -0.04 0.97 0.37 1qc5A1 VAL 74 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 1qc5A1 GLN 75 H -0.01 0.72 0.44 -0.55 8.47 9.07 1qc5A1 GLN 75 HA 0.07 0.23 1.12 -0.75 4.36 5.03 1qc5A1 GLN 75 HB2 0.08 0.02 -0.02 -0.04 2.15 2.19 1qc5A1 GLN 75 HB3 0.02 -0.02 0.12 -0.04 2.02 2.09 1qc5A1 GLN 75 HG2 -0.05 -0.05 -0.11 -0.04 2.40 2.16 1qc5A1 GLN 75 HG3 0.07 0.09 -0.01 -0.04 2.39 2.50 1qc5A1 GLN 75 HE21 -0.03 0.54 0.08 -0.04 6.97 7.52 1qc5A1 GLN 75 HE22 0.09 -0.04 -0.03 -0.04 7.69 7.67 1qc5A1 TYR 76 H -0.16 0.76 0.42 -0.55 8.29 8.76 1qc5A1 TYR 76 HA -0.00 0.34 1.09 -0.75 4.56 5.23 1qc5A1 TYR 76 HB2 0.01 0.02 -0.13 -0.04 3.06 2.91 1qc5A1 TYR 76 HB3 -0.01 -0.01 -0.22 -0.04 2.98 2.70 1qc5A1 TYR 76 HD2 0.03 0.05 -0.35 -0.04 7.15 6.84 1qc5A1 TYR 76 HE2 0.07 -0.01 -0.32 -0.04 6.85 6.54 1qc5A1 GLY 77 H 0.12 0.50 -0.00 -0.55 8.43 8.50 1qc5A1 GLY 77 HA2 -0.02 -0.00 0.66 -0.51 4.01 4.14 1qc5A1 GLY 77 HA3 -0.02 0.23 0.43 -0.51 4.01 4.15 1qc5A1 GLU 78 H 0.01 0.17 0.23 -0.55 8.60 8.47 1qc5A1 GLU 78 HA 0.01 0.05 0.56 -0.75 4.29 4.16 1qc5A1 GLU 78 HB2 0.00 0.09 -0.00 -0.04 2.09 2.14 1qc5A1 GLU 78 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.03 1qc5A1 GLU 78 HG2 -0.02 0.08 0.09 -0.04 2.34 2.46 1qc5A1 GLU 78 HG3 -0.02 -0.17 0.17 -0.04 2.34 2.28 1qc5A1 ASN 79 H 0.03 0.05 0.13 -0.55 8.53 8.19 1qc5A1 ASN 79 HA 0.04 0.22 0.77 -0.75 4.76 5.04 1qc5A1 ASN 79 HB2 0.03 0.02 0.16 -0.04 2.88 3.04 1qc5A1 ASN 79 HB3 0.02 0.05 -0.02 -0.04 2.79 2.80 1qc5A1 ASN 79 HD21 0.00 0.05 -0.03 -0.04 7.03 7.01 1qc5A1 ASN 79 HD22 0.01 0.02 -0.06 -0.04 7.74 7.66 1qc5A1 VAL 80 H 0.03 0.22 0.14 -0.55 8.24 8.09 1qc5A1 VAL 80 HA 0.07 0.30 1.20 -0.75 4.13 4.94 1qc5A1 VAL 80 HB 0.00 0.02 -0.03 -0.04 2.12 2.07 1qc5A1 VAL 80 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.71 1qc5A1 VAL 80 HG23 0.03 -0.00 -0.32 -0.04 0.95 0.62 1qc5A1 THR 81 H 0.00 0.69 0.37 -0.55 8.28 8.80 1qc5A1 THR 81 HA 0.05 0.17 0.93 -0.75 4.39 4.80 1qc5A1 THR 81 HB 0.02 -0.03 0.05 -0.04 4.32 4.31 1qc5A1 THR 81 HG23 0.05 0.04 -0.15 -0.04 1.22 1.12 1qc5A1 HIS 82 H 0.20 0.20 0.10 -0.55 8.41 8.37 1qc5A1 HIS 82 HA -0.03 0.11 0.81 -0.75 4.63 4.77 1qc5A1 HIS 82 HB2 0.00 0.01 0.13 -0.04 3.26 3.36 1qc5A1 HIS 82 HB3 -0.02 0.02 -0.11 -0.04 3.20 3.05 1qc5A1 HIS 82 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 1qc5A1 HIS 82 HE1 -0.03 -0.07 -0.22 -0.04 7.75 7.39 1qc5A1 GLU 83 H -0.05 0.51 0.35 -0.55 8.60 8.87 1qc5A1 GLU 83 HA 0.10 0.02 0.45 -0.75 4.29 4.11 1qc5A1 GLU 83 HB2 -0.15 0.02 0.09 -0.04 2.09 2.01 1qc5A1 GLU 83 HB3 0.18 0.01 -0.00 -0.04 1.99 2.14 1qc5A1 GLU 83 HG2 0.01 -0.04 -0.11 -0.04 2.34 2.16 1qc5A1 GLU 83 HG3 0.08 -0.00 -0.09 -0.04 2.34 2.29 1qc5A1 PHE 84 H -0.17 0.33 0.13 -0.55 8.34 8.06 1qc5A1 PHE 84 HA 0.04 0.07 0.35 -0.75 4.62 4.32 1qc5A1 PHE 84 HB2 0.01 -0.01 0.12 -0.04 3.15 3.23 1qc5A1 PHE 84 HB3 0.15 0.19 0.07 -0.04 3.06 3.43 1qc5A1 PHE 84 HD2 0.13 0.19 -0.25 -0.04 7.28 7.31 1qc5A1 PHE 84 HE2 0.09 0.14 -0.21 -0.04 7.38 7.35 1qc5A1 PHE 84 HZ 0.04 0.00 -0.15 -0.04 7.32 7.17 1qc5A1 ASN 85 H 0.12 0.12 0.15 -0.55 8.53 8.38 1qc5A1 ASN 85 HA 0.04 0.08 0.64 -0.75 4.76 4.76 1qc5A1 ASN 85 HB2 0.00 -0.06 0.09 -0.04 2.88 2.88 1qc5A1 ASN 85 HB3 -0.01 0.40 0.32 -0.04 2.79 3.46 1qc5A1 ASN 85 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.93 1qc5A1 ASN 85 HD22 -0.04 0.06 0.04 -0.04 7.74 7.76 1qc5A1 LEU 86 H 0.00 0.23 0.19 -0.55 8.37 8.25 1qc5A1 LEU 86 HA 0.08 0.13 0.03 -0.75 4.35 3.83 1qc5A1 LEU 86 HB2 0.00 0.05 -0.06 -0.04 1.64 1.59 1qc5A1 LEU 86 HB3 0.03 0.07 -0.24 -0.04 1.64 1.46 1qc5A1 LEU 86 HG -0.14 -0.06 -0.12 -0.04 1.64 1.28 1qc5A1 LEU 86 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.68 1qc5A1 LEU 86 HD23 -0.00 -0.03 -0.33 -0.04 0.89 0.49 1qc5A1 ASN 87 H 0.02 0.34 -0.10 -0.55 8.53 8.24 1qc5A1 ASN 87 HA 0.02 0.28 0.89 -0.75 4.76 5.20 1qc5A1 ASN 87 HB2 0.00 -0.02 0.11 -0.04 2.88 2.92 1qc5A1 ASN 87 HB3 0.01 0.07 0.03 -0.04 2.79 2.87 1qc5A1 ASN 87 HD21 -0.01 0.04 -0.17 -0.04 7.03 6.85 1qc5A1 ASN 87 HD22 0.00 0.03 -0.05 -0.04 7.74 7.68 1qc5A1 LYS 88 H 0.01 0.48 -0.41 -0.55 8.42 7.95 1qc5A1 LYS 88 HA -0.19 0.04 0.45 -0.75 4.32 3.87 1qc5A1 LYS 88 HB2 -0.08 -0.21 0.15 -0.04 1.87 1.70 1qc5A1 LYS 88 HB3 -0.15 0.19 0.12 -0.04 1.79 1.91 1qc5A1 LYS 88 HG2 -0.44 -0.03 0.03 -0.04 1.46 0.99 1qc5A1 LYS 88 HG3 -1.86 -0.01 -0.25 -0.04 1.46 -0.70 1qc5A1 LYS 88 HD2 -0.35 0.04 0.12 -0.04 1.69 1.46 1qc5A1 LYS 88 HD3 -0.18 -0.04 0.07 -0.04 1.68 1.49 1qc5A1 LYS 88 HE2 -0.13 0.02 0.04 -0.04 2.99 2.88 1qc5A1 LYS 88 HE3 -0.39 -0.02 -0.00 -0.04 2.99 2.54 1qc5A1 TYR 89 H -0.03 0.28 -0.08 -0.55 8.29 7.91 1qc5A1 TYR 89 HA -0.06 0.16 0.89 -0.75 4.56 4.80 1qc5A1 TYR 89 HB2 -0.15 0.07 0.02 -0.04 3.06 2.96 1qc5A1 TYR 89 HB3 -0.11 -0.16 0.01 -0.04 2.98 2.68 1qc5A1 TYR 89 HD2 -0.45 0.02 -0.04 -0.04 7.15 6.64 1qc5A1 TYR 89 HE2 -0.56 0.01 -0.06 -0.04 6.85 6.20 1qc5A1 SER 90 H 0.09 0.10 0.11 -0.55 8.46 8.21 1qc5A1 SER 90 HA 0.04 0.27 0.85 -0.75 4.49 4.90 1qc5A1 SER 90 HB2 0.02 -0.01 0.22 -0.04 3.95 4.14 1qc5A1 SER 90 HB3 0.02 0.09 -0.03 -0.04 3.93 3.97 1qc5A1 SER 91 H 0.05 0.09 -0.04 -0.55 8.46 8.01 1qc5A1 SER 91 HA 0.00 0.54 0.83 -0.75 4.49 5.11 1qc5A1 SER 91 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 1qc5A1 SER 91 HB3 0.00 0.11 -0.13 -0.04 3.93 3.86 1qc5A1 THR 92 H -0.02 0.29 0.24 -0.55 8.28 8.24 1qc5A1 THR 92 HA -0.04 0.12 0.42 -0.75 4.39 4.13 1qc5A1 THR 92 HB -0.03 -0.07 0.20 -0.04 4.32 4.37 1qc5A1 THR 92 HG23 -0.04 0.06 -0.00 -0.04 1.22 1.19 1qc5A1 GLU 93 H -0.04 0.10 -0.10 -0.55 8.60 8.01 1qc5A1 GLU 93 HA -0.07 0.10 0.35 -0.75 4.29 3.92 1qc5A1 GLU 93 HB2 -0.04 0.06 0.10 -0.04 2.09 2.16 1qc5A1 GLU 93 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 1qc5A1 GLU 93 HG2 -0.06 0.01 -0.30 -0.04 2.34 1.94 1qc5A1 GLU 93 HG3 -0.05 0.02 0.00 -0.04 2.34 2.26 1qc5A1 GLU 94 H -0.09 0.09 -0.28 -0.55 8.60 7.79 1qc5A1 GLU 94 HA -0.20 0.08 0.42 -0.75 4.29 3.83 1qc5A1 GLU 94 HB2 -0.10 0.02 0.10 -0.04 2.09 2.06 1qc5A1 GLU 94 HB3 -0.17 0.05 0.04 -0.04 1.99 1.87 1qc5A1 GLU 94 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 1qc5A1 GLU 94 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 1qc5A1 VAL 95 H -0.21 0.47 -0.10 -0.55 8.24 7.85 1qc5A1 VAL 95 HA -0.69 0.01 0.36 -0.75 4.13 3.06 1qc5A1 VAL 95 HB -0.09 0.14 0.12 -0.04 2.12 2.24 1qc5A1 VAL 95 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1qc5A1 VAL 95 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 1qc5A1 LEU 96 H -0.15 0.60 -0.19 -0.55 8.37 8.09 1qc5A1 LEU 96 HA -0.09 0.01 0.35 -0.75 4.35 3.86 1qc5A1 LEU 96 HB2 -0.09 0.11 0.10 -0.04 1.64 1.72 1qc5A1 LEU 96 HB3 -0.08 -0.05 -0.02 -0.04 1.64 1.45 1qc5A1 LEU 96 HG -0.08 0.18 -0.04 -0.04 1.64 1.66 1qc5A1 LEU 96 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1qc5A1 LEU 96 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.70 1qc5A1 VAL 97 H -0.19 0.39 -0.25 -0.55 8.24 7.64 1qc5A1 VAL 97 HA -0.09 0.02 0.42 -0.75 4.13 3.72 1qc5A1 VAL 97 HB -0.21 0.14 0.16 -0.04 2.12 2.17 1qc5A1 VAL 97 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.76 1qc5A1 VAL 97 HG23 -0.09 0.07 0.07 -0.04 0.95 0.95 1qc5A1 ALA 98 H -0.39 0.46 -0.16 -0.55 8.40 7.77 1qc5A1 ALA 98 HA -0.10 0.03 0.43 -0.75 4.34 3.95 1qc5A1 ALA 98 HB3 -0.57 0.02 0.05 -0.04 1.41 0.86 1qc5A1 ALA 99 H -0.10 0.76 -0.05 -0.55 8.40 8.47 1qc5A1 ALA 99 HA 0.19 -0.03 0.31 -0.75 4.34 4.06 1qc5A1 ALA 99 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1qc5A1 LYS 100 H -0.02 0.43 -0.36 -0.55 8.42 7.92 1qc5A1 LYS 100 HA 0.02 -0.02 0.41 -0.75 4.32 3.97 1qc5A1 LYS 100 HB2 -0.01 0.17 0.06 -0.04 1.87 2.04 1qc5A1 LYS 100 HB3 0.00 -0.08 0.02 -0.04 1.79 1.69 1qc5A1 LYS 100 HG2 -0.02 -0.09 -0.00 -0.04 1.46 1.31 1qc5A1 LYS 100 HG3 -0.04 0.22 0.07 -0.04 1.46 1.68 1qc5A1 LYS 100 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 1qc5A1 LYS 100 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.55 1qc5A1 LYS 100 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.83 1qc5A1 LYS 100 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.89 1qc5A1 LYS 101 H 0.04 0.40 -0.40 -0.55 8.42 7.91 1qc5A1 LYS 101 HA 0.06 0.03 0.49 -0.75 4.32 4.15 1qc5A1 LYS 101 HB2 0.07 0.13 0.06 -0.04 1.87 2.09 1qc5A1 LYS 101 HB3 0.06 -0.11 0.10 -0.04 1.79 1.79 1qc5A1 LYS 101 HG2 0.02 -0.09 0.01 -0.04 1.46 1.35 1qc5A1 LYS 101 HG3 -0.00 0.43 0.16 -0.04 1.46 2.00 1qc5A1 LYS 101 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1qc5A1 LYS 101 HD3 0.03 -0.07 -0.00 -0.04 1.68 1.60 1qc5A1 LYS 101 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.85 1qc5A1 LYS 101 HE3 -0.05 0.06 -0.26 -0.04 2.99 2.70 1qc5A1 ILE 102 H 0.15 0.35 -0.36 -0.55 8.25 7.84 1qc5A1 ILE 102 HA 0.16 -0.03 0.40 -0.75 4.18 3.96 1qc5A1 ILE 102 HB 0.27 0.06 0.09 -0.04 1.89 2.27 1qc5A1 ILE 102 HG12 0.21 -0.05 -0.03 -0.04 1.49 1.58 1qc5A1 ILE 102 HG13 0.21 0.20 0.05 -0.04 1.21 1.63 1qc5A1 ILE 102 HG23 0.32 -0.04 -0.20 -0.04 0.93 0.97 1qc5A1 ILE 102 HD13 0.18 -0.03 -0.04 -0.04 0.88 0.95 1qc5A1 VAL 103 H 0.08 0.10 0.20 -0.55 8.24 8.07 1qc5A1 VAL 103 HA 0.02 0.15 0.76 -0.75 4.13 4.29 1qc5A1 VAL 103 HB -0.11 -0.04 0.06 -0.04 2.12 1.99 1qc5A1 VAL 103 HG13 0.03 0.05 0.01 -0.04 0.97 1.02 1qc5A1 VAL 103 HG23 -0.07 -0.01 -0.15 -0.04 0.95 0.68 1qc5A1 GLN 104 H -0.81 0.11 0.14 -0.55 8.47 7.36 1qc5A1 GLN 104 HA -1.63 0.04 0.55 -0.75 4.36 2.56 1qc5A1 GLN 104 HB2 -2.18 -0.03 0.14 -0.04 2.15 0.03 1qc5A1 GLN 104 HB3 -0.67 -0.01 0.18 -0.04 2.02 1.48 1qc5A1 GLN 104 HG2 -0.44 -0.06 -0.16 -0.04 2.40 1.70 1qc5A1 GLN 104 HG3 -0.96 0.00 0.06 -0.04 2.39 1.45 1qc5A1 GLN 104 HE21 0.20 0.40 0.12 -0.04 6.97 7.64 1qc5A1 GLN 104 HE22 0.01 0.19 -0.17 -0.04 7.69 7.67 1qc5A1 ARG 105 H -0.43 0.11 0.22 -0.55 8.46 7.82 1qc5A1 ARG 105 HA -0.18 0.16 0.60 -0.75 4.34 4.17 1qc5A1 ARG 105 HB2 -0.13 -0.04 0.03 -0.04 1.90 1.72 1qc5A1 ARG 105 HB3 -0.09 -0.05 0.01 -0.04 1.80 1.63 1qc5A1 ARG 105 HG2 -0.08 0.01 -0.06 -0.04 1.67 1.49 1qc5A1 ARG 105 HG3 -0.13 0.17 -0.07 -0.04 1.67 1.59 1qc5A1 ARG 105 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 1qc5A1 ARG 105 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.04 1qc5A1 GLY 106 H -0.28 0.18 -0.01 -0.55 8.43 7.77 1qc5A1 GLY 106 HA2 -0.12 0.16 0.29 -0.51 4.01 3.84 1qc5A1 GLY 106 HA3 -0.11 -0.00 0.38 -0.51 4.01 3.77 1qc5A1 GLY 107 H -0.05 0.11 0.12 -0.55 8.43 8.07 1qc5A1 GLY 107 HA2 -0.04 0.01 0.36 -0.51 4.01 3.83 1qc5A1 GLY 107 HA3 -0.04 0.12 0.83 -0.51 4.01 4.41 1qc5A1 ARG 108 H -0.04 0.10 0.14 -0.55 8.46 8.10 1qc5A1 ARG 108 HA -0.03 0.12 0.57 -0.75 4.34 4.25 1qc5A1 ARG 108 HB2 -0.08 0.03 0.06 -0.04 1.90 1.86 1qc5A1 ARG 108 HB3 -0.04 0.07 0.11 -0.04 1.80 1.89 1qc5A1 ARG 108 HG2 -0.04 0.09 0.08 -0.04 1.67 1.76 1qc5A1 ARG 108 HG3 -0.04 0.01 0.14 -0.04 1.67 1.73 1qc5A1 ARG 108 HD2 -0.05 -0.11 0.24 -0.04 3.22 3.26 1qc5A1 ARG 108 HD3 -0.06 0.05 0.13 -0.04 3.22 3.29 1qc5A1 GLN 109 H -0.12 0.03 0.07 -0.55 8.47 7.90 1qc5A1 GLN 109 HA -0.65 0.16 0.61 -0.75 4.36 3.72 1qc5A1 GLN 109 HB2 -0.16 -0.01 0.08 -0.04 2.15 2.02 1qc5A1 GLN 109 HB3 -0.28 -0.03 -0.08 -0.04 2.02 1.58 1qc5A1 GLN 109 HG2 -0.95 0.04 0.02 -0.04 2.40 1.47 1qc5A1 GLN 109 HG3 -0.26 -0.01 0.00 -0.04 2.39 2.08 1qc5A1 GLN 109 HE21 0.05 0.05 -0.01 -0.04 6.97 7.01 1qc5A1 GLN 109 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1qc5A1 THR 110 H 0.42 0.15 0.14 -0.55 8.28 8.44 1qc5A1 THR 110 HA 0.20 0.26 0.79 -0.75 4.39 4.88 1qc5A1 THR 110 HB 0.31 0.01 0.21 -0.04 4.32 4.81 1qc5A1 THR 110 HG23 0.27 -0.03 -0.14 -0.04 1.22 1.28 1qc5A1 MET 111 H 0.27 0.70 0.02 -0.55 8.47 8.92 1qc5A1 MET 111 HA 0.09 -0.05 0.87 -0.75 4.52 4.68 1qc5A1 MET 111 HB2 0.08 0.12 0.07 -0.04 2.15 2.38 1qc5A1 MET 111 HB3 0.02 -0.11 0.10 -0.04 2.03 2.00 1qc5A1 MET 111 HG2 0.07 0.10 -0.12 -0.04 2.63 2.63 1qc5A1 MET 111 HG3 0.04 0.26 0.06 -0.04 2.56 2.88 1qc5A1 MET 111 HE3 0.05 0.03 -0.02 -0.04 2.10 2.11 1qc5A1 THR 112 H 0.08 0.21 -0.22 -0.55 8.28 7.80 1qc5A1 THR 112 HA -0.89 0.14 0.28 -0.75 4.39 3.16 1qc5A1 THR 112 HB 0.02 -0.07 0.01 -0.04 4.32 4.24 1qc5A1 THR 112 HG23 -0.02 0.05 -0.18 -0.04 1.22 1.03 1qc5A1 ALA 113 H -0.08 0.02 -0.21 -0.55 8.40 7.59 1qc5A1 ALA 113 HA -0.09 0.15 0.29 -0.75 4.34 3.94 1qc5A1 ALA 113 HB3 -0.10 0.02 -0.06 -0.04 1.41 1.23 1qc5A1 LEU 114 H -0.10 0.00 -0.37 -0.55 8.37 7.36 1qc5A1 LEU 114 HA -0.06 0.08 0.31 -0.75 4.35 3.93 1qc5A1 LEU 114 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.58 1qc5A1 LEU 114 HB3 -0.05 0.14 0.04 -0.04 1.64 1.73 1qc5A1 LEU 114 HG -0.02 -0.01 -0.37 -0.04 1.64 1.20 1qc5A1 LEU 114 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1qc5A1 LEU 114 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1qc5A1 GLY 115 H -0.36 0.44 -0.24 -0.55 8.43 7.72 1qc5A1 GLY 115 HA2 -0.12 0.02 0.27 -0.51 4.01 3.66 1qc5A1 GLY 115 HA3 -0.59 0.03 0.16 -0.51 4.01 3.10 1qc5A1 THR 116 H -0.22 0.63 -0.14 -0.55 8.28 8.00 1qc5A1 THR 116 HA -0.02 0.06 0.33 -0.75 4.39 4.00 1qc5A1 THR 116 HB -0.07 0.00 0.07 -0.04 4.32 4.29 1qc5A1 THR 116 HG23 0.00 0.02 -0.22 -0.04 1.22 0.98 1qc5A1 ASP 117 H -0.06 0.68 -0.12 -0.55 8.40 8.35 1qc5A1 ASP 117 HA 0.00 0.07 0.37 -0.75 4.63 4.33 1qc5A1 ASP 117 HB2 -0.03 0.06 0.07 -0.04 2.71 2.76 1qc5A1 ASP 117 HB3 -0.02 0.01 0.03 -0.04 2.70 2.67 1qc5A1 THR 118 H -0.03 0.62 -0.25 -0.55 8.28 8.07 1qc5A1 THR 118 HA 0.03 0.02 0.38 -0.75 4.39 4.07 1qc5A1 THR 118 HB -0.05 0.09 0.05 -0.04 4.32 4.37 1qc5A1 THR 118 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 1qc5A1 ALA 119 H -0.01 0.52 -0.28 -0.55 8.40 8.08 1qc5A1 ALA 119 HA -0.02 -0.11 0.36 -0.75 4.34 3.81 1qc5A1 ALA 119 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 1qc5A1 ARG 120 H 0.09 0.46 -0.26 -0.55 8.46 8.20 1qc5A1 ARG 120 HA 0.30 0.06 0.36 -0.75 4.34 4.31 1qc5A1 ARG 120 HB2 0.07 0.00 0.04 -0.04 1.90 1.97 1qc5A1 ARG 120 HB3 0.06 0.04 0.13 -0.04 1.80 1.99 1qc5A1 ARG 120 HG2 0.05 0.02 -0.38 -0.04 1.67 1.33 1qc5A1 ARG 120 HG3 0.02 0.04 -0.07 -0.04 1.67 1.62 1qc5A1 ARG 120 HD2 0.00 0.08 -0.28 -0.04 3.22 2.98 1qc5A1 ARG 120 HD3 0.00 -0.03 -0.21 -0.04 3.22 2.95 1qc5A1 LYS 121 H 0.07 0.55 -0.08 -0.55 8.42 8.41 1qc5A1 LYS 121 HA 0.07 0.10 0.39 -0.75 4.32 4.12 1qc5A1 LYS 121 HB2 0.04 0.19 0.11 -0.04 1.87 2.18 1qc5A1 LYS 121 HB3 0.05 -0.05 -0.14 -0.04 1.79 1.61 1qc5A1 LYS 121 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1qc5A1 LYS 121 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.42 1qc5A1 LYS 121 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 1qc5A1 LYS 121 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1qc5A1 LYS 121 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 1qc5A1 LYS 121 HE3 0.03 0.04 -0.10 -0.04 2.99 2.92 1qc5A1 GLU 122 H 0.10 0.59 -0.17 -0.55 8.60 8.58 1qc5A1 GLU 122 HA 0.06 0.18 0.95 -0.75 4.29 4.73 1qc5A1 GLU 122 HB2 0.30 0.02 0.04 -0.04 2.09 2.41 1qc5A1 GLU 122 HB3 0.08 -0.06 -0.05 -0.04 1.99 1.92 1qc5A1 GLU 122 HG2 0.06 0.05 -0.18 -0.04 2.34 2.22 1qc5A1 GLU 122 HG3 0.09 -0.01 -0.11 -0.04 2.34 2.27 1qc5A1 ALA 123 H 0.15 0.21 0.10 -0.55 8.40 8.31 1qc5A1 ALA 123 HA 0.07 -0.04 0.35 -0.75 4.34 3.97 1qc5A1 ALA 123 HB3 -0.15 0.04 0.08 -0.04 1.41 1.34 1qc5A1 PHE 124 H 0.15 0.52 -0.20 -0.55 8.34 8.26 1qc5A1 PHE 124 HA 0.04 0.07 0.55 -0.75 4.62 4.52 1qc5A1 PHE 124 HB2 0.03 0.21 0.17 -0.04 3.15 3.51 1qc5A1 PHE 124 HB3 0.03 -0.02 0.17 -0.04 3.06 3.20 1qc5A1 PHE 124 HD2 0.03 0.02 -0.13 -0.04 7.28 7.15 1qc5A1 PHE 124 HE2 0.04 0.05 -0.14 -0.04 7.38 7.29 1qc5A1 PHE 124 HZ 0.05 0.15 -0.14 -0.04 7.32 7.34 1qc5A1 THR 125 H 0.06 0.41 -0.41 -0.55 8.28 7.79 1qc5A1 THR 125 HA 0.08 0.26 0.91 -0.75 4.39 4.88 1qc5A1 THR 125 HB 0.03 -0.14 0.09 -0.04 4.32 4.26 1qc5A1 THR 125 HG23 0.06 -0.00 -0.26 -0.04 1.22 0.98 1qc5A1 GLU 126 H 0.04 0.20 0.12 -0.55 8.60 8.42 1qc5A1 GLU 126 HA 0.03 0.33 0.41 -0.75 4.29 4.31 1qc5A1 GLU 126 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 1qc5A1 GLU 126 HB3 0.02 -0.06 0.12 -0.04 1.99 2.03 1qc5A1 GLU 126 HG2 0.01 -0.01 -0.25 -0.04 2.34 2.04 1qc5A1 GLU 126 HG3 0.02 0.11 0.04 -0.04 2.34 2.47 1qc5A1 ALA 127 H 0.01 0.07 -0.18 -0.55 8.40 7.76 1qc5A1 ALA 127 HA -0.00 0.09 0.36 -0.75 4.34 4.04 1qc5A1 ALA 127 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1qc5A1 ARG 128 H -0.01 0.23 -0.37 -0.55 8.46 7.77 1qc5A1 ARG 128 HA -0.03 0.16 0.79 -0.75 4.34 4.50 1qc5A1 ARG 128 HB2 -0.03 0.21 0.15 -0.04 1.90 2.19 1qc5A1 ARG 128 HB3 -0.04 -0.19 0.23 -0.04 1.80 1.76 1qc5A1 ARG 128 HG2 -0.12 -0.03 -0.03 -0.04 1.67 1.45 1qc5A1 ARG 128 HG3 -0.08 -0.06 -0.12 -0.04 1.67 1.37 1qc5A1 ARG 128 HD2 -0.09 0.47 -0.25 -0.04 3.22 3.31 1qc5A1 ARG 128 HD3 -0.27 -0.12 -0.09 -0.04 3.22 2.70 1qc5A1 GLY 129 H 0.01 0.43 -0.30 -0.55 8.43 8.02 1qc5A1 GLY 129 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 1qc5A1 GLY 129 HA3 0.01 -0.04 0.91 -0.51 4.01 4.38 1qc5A1 ALA 130 H 0.04 0.39 -0.05 -0.55 8.40 8.24 1qc5A1 ALA 130 HA 0.10 0.04 0.29 -0.75 4.34 4.01 1qc5A1 ALA 130 HB3 0.14 -0.04 -0.38 -0.04 1.41 1.09 1qc5A1 ARG 131 H 0.09 0.17 0.10 -0.55 8.46 8.26 1qc5A1 ARG 131 HA 0.04 0.12 0.93 -0.75 4.34 4.68 1qc5A1 ARG 131 HB2 0.05 -0.03 0.07 -0.04 1.90 1.95 1qc5A1 ARG 131 HB3 0.04 0.06 -0.02 -0.04 1.80 1.83 1qc5A1 ARG 131 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.59 1qc5A1 ARG 131 HG3 0.04 0.15 -0.15 -0.04 1.67 1.67 1qc5A1 ARG 131 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1qc5A1 ARG 131 HD3 0.03 0.04 0.06 -0.04 3.22 3.31 1qc5A1 ARG 132 H 0.03 0.12 0.12 -0.55 8.46 8.18 1qc5A1 ARG 132 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1qc5A1 ARG 132 HB2 0.02 -0.01 0.12 -0.04 1.90 1.98 1qc5A1 ARG 132 HB3 0.02 0.00 0.15 -0.04 1.80 1.93 1qc5A1 ARG 132 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.60 1qc5A1 ARG 132 HG3 0.01 0.06 -0.28 -0.04 1.67 1.42 1qc5A1 ARG 132 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1qc5A1 ARG 132 HD3 0.01 -0.05 0.09 -0.04 3.22 3.23 1qc5A1 GLY 133 H 0.02 0.12 0.17 -0.55 8.43 8.19 1qc5A1 GLY 133 HA2 0.01 -0.02 0.35 -0.51 4.01 3.83 1qc5A1 GLY 133 HA3 0.01 0.08 0.45 -0.51 4.01 4.05 1qc5A1 VAL 134 H 0.03 0.36 -0.45 -0.55 8.24 7.63 1qc5A1 VAL 134 HA 0.03 0.11 0.53 -0.75 4.13 4.05 1qc5A1 VAL 134 HB 0.06 0.00 0.01 -0.04 2.12 2.15 1qc5A1 VAL 134 HG13 0.06 0.05 -0.35 -0.04 0.97 0.69 1qc5A1 VAL 134 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 1qc5A1 LYS 135 H 0.04 0.21 0.16 -0.55 8.42 8.28 1qc5A1 LYS 135 HA 0.01 0.06 0.49 -0.75 4.32 4.12 1qc5A1 LYS 135 HB2 0.03 0.02 0.19 -0.04 1.87 2.08 1qc5A1 LYS 135 HB3 0.05 0.04 0.23 -0.04 1.79 2.06 1qc5A1 LYS 135 HG2 0.05 0.04 -0.16 -0.04 1.46 1.34 1qc5A1 LYS 135 HG3 0.03 0.01 0.13 -0.04 1.46 1.58 1qc5A1 LYS 135 HD2 0.05 -0.00 0.04 -0.04 1.69 1.74 1qc5A1 LYS 135 HD3 0.07 -0.03 0.00 -0.04 1.68 1.68 1qc5A1 LYS 135 HE2 0.11 -0.01 -0.01 -0.04 2.99 3.05 1qc5A1 LYS 135 HE3 0.06 0.00 0.04 -0.04 2.99 3.05 1qc5A1 LYS 136 H -0.04 0.23 0.31 -0.55 8.42 8.37 1qc5A1 LYS 136 HA 0.06 0.23 1.01 -0.75 4.32 4.86 1qc5A1 LYS 136 HB2 -0.27 0.11 0.19 -0.04 1.87 1.86 1qc5A1 LYS 136 HB3 -0.85 -0.07 0.02 -0.04 1.79 0.85 1qc5A1 LYS 136 HG2 -0.16 -0.06 -0.02 -0.04 1.46 1.18 1qc5A1 LYS 136 HG3 -0.10 0.12 0.01 -0.04 1.46 1.45 1qc5A1 LYS 136 HD2 -0.20 0.19 0.03 -0.04 1.69 1.66 1qc5A1 LYS 136 HD3 -0.60 -0.07 -0.02 -0.04 1.68 0.95 1qc5A1 LYS 136 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1qc5A1 LYS 136 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 1qc5A1 VAL 137 H 0.26 0.67 0.42 -0.55 8.24 9.04 1qc5A1 VAL 137 HA 0.15 0.30 1.12 -0.75 4.13 4.93 1qc5A1 VAL 137 HB 0.18 -0.05 0.06 -0.04 2.12 2.26 1qc5A1 VAL 137 HG13 0.31 -0.02 -0.21 -0.04 0.97 1.01 1qc5A1 VAL 137 HG23 0.17 -0.01 -0.23 -0.04 0.95 0.84 1qc5A1 MET 138 H 0.20 0.79 0.34 -0.55 8.47 9.25 1qc5A1 MET 138 HA 0.26 0.30 1.11 -0.75 4.52 5.43 1qc5A1 MET 138 HB2 0.26 0.00 -0.07 -0.04 2.15 2.30 1qc5A1 MET 138 HB3 0.15 -0.02 0.05 -0.04 2.03 2.16 1qc5A1 MET 138 HG2 0.15 -0.05 -0.18 -0.04 2.63 2.51 1qc5A1 MET 138 HG3 0.21 0.05 0.01 -0.04 2.56 2.78 1qc5A1 MET 138 HE3 0.23 0.04 -0.11 -0.04 2.10 2.22 1qc5A1 VAL 139 H 0.16 0.53 0.34 -0.55 8.24 8.72 1qc5A1 VAL 139 HA 0.24 0.32 1.01 -0.75 4.13 4.94 1qc5A1 VAL 139 HB 0.11 -0.10 0.14 -0.04 2.12 2.23 1qc5A1 VAL 139 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.87 1qc5A1 VAL 139 HG23 0.09 0.02 -0.22 -0.04 0.95 0.80 1qc5A1 ILE 140 H 0.17 0.82 0.39 -0.55 8.25 9.08 1qc5A1 ILE 140 HA 0.15 0.26 1.13 -0.75 4.18 4.96 1qc5A1 ILE 140 HB 0.13 -0.03 0.16 -0.04 1.89 2.11 1qc5A1 ILE 140 HG12 0.08 -0.06 -0.10 -0.04 1.49 1.37 1qc5A1 ILE 140 HG13 0.11 0.01 -0.19 -0.04 1.21 1.09 1qc5A1 ILE 140 HG23 0.16 -0.03 -0.13 -0.04 0.93 0.89 1qc5A1 ILE 140 HD13 0.12 0.02 -0.23 -0.04 0.88 0.75 1qc5A1 VAL 141 H 0.13 0.67 0.39 -0.55 8.24 8.89 1qc5A1 VAL 141 HA 0.01 0.22 1.05 -0.75 4.13 4.66 1qc5A1 VAL 141 HB 0.01 -0.06 0.24 -0.04 2.12 2.27 1qc5A1 VAL 141 HG13 -0.17 -0.02 -0.08 -0.04 0.97 0.67 1qc5A1 VAL 141 HG23 -0.07 0.03 -0.19 -0.04 0.95 0.67 1qc5A1 THR 142 H 0.09 0.68 0.39 -0.55 8.28 8.90 1qc5A1 THR 142 HA 0.11 0.08 0.81 -0.75 4.39 4.64 1qc5A1 THR 142 HB 0.27 0.05 -0.15 -0.04 4.32 4.46 1qc5A1 THR 142 HG23 0.24 0.02 -0.08 -0.04 1.22 1.36 1qc5A1 ASP 143 H 0.12 0.13 0.12 -0.55 8.40 8.23 1qc5A1 ASP 143 HA 0.24 0.28 0.97 -0.75 4.63 5.37 1qc5A1 ASP 143 HB2 0.07 -0.01 0.18 -0.04 2.71 2.91 1qc5A1 ASP 143 HB3 0.08 -0.00 -0.07 -0.04 2.70 2.67 1qc5A1 GLY 144 H 0.08 0.24 -0.00 -0.55 8.43 8.20 1qc5A1 GLY 144 HA2 -1.27 0.04 0.36 -0.51 4.01 2.63 1qc5A1 GLY 144 HA3 -0.11 0.12 0.40 -0.51 4.01 3.91 1qc5A1 GLU 145 H -0.10 0.14 0.13 -0.55 8.60 8.22 1qc5A1 GLU 145 HA 0.18 0.06 0.51 -0.75 4.29 4.29 1qc5A1 GLU 145 HB2 0.05 0.04 0.05 -0.04 2.09 2.19 1qc5A1 GLU 145 HB3 0.07 0.06 0.04 -0.04 1.99 2.12 1qc5A1 GLU 145 HG2 0.25 0.05 -0.04 -0.04 2.34 2.55 1qc5A1 GLU 145 HG3 0.04 -0.07 0.06 -0.04 2.34 2.33 1qc5A1 SER 146 H 0.08 0.11 0.17 -0.55 8.46 8.28 1qc5A1 SER 146 HA 0.13 0.22 0.64 -0.75 4.49 4.73 1qc5A1 SER 146 HB2 0.07 -0.21 0.09 -0.04 3.95 3.86 1qc5A1 SER 146 HB3 0.10 0.04 0.07 -0.04 3.93 4.09 1qc5A1 HIS 147 H 0.29 0.66 0.40 -0.55 8.41 9.22 1qc5A1 HIS 147 HA 0.07 0.16 0.56 -0.75 4.63 4.66 1qc5A1 HIS 147 HB2 0.06 -0.01 0.07 -0.04 3.26 3.34 1qc5A1 HIS 147 HB3 0.06 0.06 0.10 -0.04 3.20 3.38 1qc5A1 HIS 147 HD2 0.03 0.05 0.04 -0.04 6.97 7.05 1qc5A1 HIS 147 HE1 0.04 0.14 0.10 -0.04 7.75 7.99 1qc5A1 ASP 148 H 0.10 0.04 -0.11 -0.55 8.40 7.88 1qc5A1 ASP 148 HA 0.07 0.32 0.89 -0.75 4.63 5.15 1qc5A1 ASP 148 HB2 -0.17 0.06 0.16 -0.04 2.71 2.72 1qc5A1 ASP 148 HB3 0.03 0.12 0.02 -0.04 2.70 2.84 1qc5A1 ASN 149 H 0.05 0.46 -0.47 -0.55 8.53 8.02 1qc5A1 ASN 149 HA -0.03 -0.01 0.37 -0.75 4.76 4.33 1qc5A1 ASN 149 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 1qc5A1 ASN 149 HB3 0.03 -0.04 0.14 -0.04 2.79 2.88 1qc5A1 ASN 149 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 1qc5A1 ASN 149 HD22 0.03 -0.08 0.02 -0.04 7.74 7.67 1qc5A1 HIS 150 H 0.04 0.13 -0.41 -0.55 8.41 7.63 1qc5A1 HIS 150 HA 0.01 0.13 0.43 -0.75 4.63 4.44 1qc5A1 HIS 150 HB2 0.01 0.06 0.07 -0.04 3.26 3.36 1qc5A1 HIS 150 HB3 0.01 0.03 0.06 -0.04 3.20 3.25 1qc5A1 HIS 150 HD2 0.01 0.03 -0.20 -0.04 6.97 6.77 1qc5A1 HIS 150 HE1 0.03 0.03 0.04 -0.04 7.75 7.81 1qc5A1 ARG 151 H -0.47 0.38 -0.33 -0.55 8.46 7.48 1qc5A1 ARG 151 HA -0.09 0.19 0.67 -0.75 4.34 4.35 1qc5A1 ARG 151 HB2 -0.23 0.06 0.06 -0.04 1.90 1.75 1qc5A1 ARG 151 HB3 -0.11 -0.01 0.02 -0.04 1.80 1.65 1qc5A1 ARG 151 HG2 -0.10 0.07 -0.04 -0.04 1.67 1.56 1qc5A1 ARG 151 HG3 -0.69 -0.05 -0.02 -0.04 1.67 0.86 1qc5A1 ARG 151 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.17 1qc5A1 ARG 151 HD3 -0.11 -0.10 -0.04 -0.04 3.22 2.93 1qc5A1 LEU 152 H -0.09 0.28 -0.25 -0.55 8.37 7.76 1qc5A1 LEU 152 HA -0.05 -0.02 0.31 -0.75 4.35 3.84 1qc5A1 LEU 152 HB2 -0.03 0.16 0.12 -0.04 1.64 1.86 1qc5A1 LEU 152 HB3 -0.03 0.10 -0.07 -0.04 1.64 1.61 1qc5A1 LEU 152 HG -0.04 -0.11 0.08 -0.04 1.64 1.52 1qc5A1 LEU 152 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1qc5A1 LEU 152 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.70 1qc5A1 LYS 153 H -0.02 0.18 -0.24 -0.55 8.42 7.79 1qc5A1 LYS 153 HA -0.02 0.11 0.31 -0.75 4.32 3.97 1qc5A1 LYS 153 HB2 -0.00 0.01 0.08 -0.04 1.87 1.91 1qc5A1 LYS 153 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.78 1qc5A1 LYS 153 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.27 1qc5A1 LYS 153 HG3 -0.01 0.03 0.03 -0.04 1.46 1.46 1qc5A1 LYS 153 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1qc5A1 LYS 153 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 1qc5A1 LYS 153 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1qc5A1 LYS 153 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1qc5A1 LYS 154 H -0.01 0.14 -0.20 -0.55 8.42 7.79 1qc5A1 LYS 154 HA -0.01 0.08 0.46 -0.75 4.32 4.10 1qc5A1 LYS 154 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 1qc5A1 LYS 154 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 1qc5A1 LYS 154 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.38 1qc5A1 LYS 154 HG3 -0.01 0.01 -0.32 -0.04 1.46 1.11 1qc5A1 LYS 154 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.68 1qc5A1 LYS 154 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1qc5A1 LYS 154 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1qc5A1 LYS 154 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 1qc5A1 VAL 155 H -0.03 0.52 -0.02 -0.55 8.24 8.17 1qc5A1 VAL 155 HA -0.02 0.03 0.36 -0.75 4.13 3.75 1qc5A1 VAL 155 HB -0.04 -0.00 0.06 -0.04 2.12 2.09 1qc5A1 VAL 155 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 1qc5A1 VAL 155 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 1qc5A1 ILE 156 H -0.03 0.74 -0.12 -0.55 8.25 8.29 1qc5A1 ILE 156 HA -0.03 0.03 0.41 -0.75 4.18 3.84 1qc5A1 ILE 156 HB -0.03 0.08 0.09 -0.04 1.89 1.99 1qc5A1 ILE 156 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.45 1qc5A1 ILE 156 HG13 -0.03 0.03 -0.10 -0.04 1.21 1.08 1qc5A1 ILE 156 HG23 -0.04 0.05 -0.08 -0.04 0.93 0.82 1qc5A1 ILE 156 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 1qc5A1 GLN 157 H -0.02 0.42 -0.14 -0.55 8.47 8.18 1qc5A1 GLN 157 HA -0.03 0.04 0.45 -0.75 4.36 4.06 1qc5A1 GLN 157 HB2 -0.02 0.08 0.17 -0.04 2.15 2.33 1qc5A1 GLN 157 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 1qc5A1 GLN 157 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.31 1qc5A1 GLN 157 HG3 -0.02 -0.02 -0.10 -0.04 2.39 2.22 1qc5A1 GLN 157 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 1qc5A1 GLN 157 HE22 -0.02 0.01 0.03 -0.04 7.69 7.66 1qc5A1 ASP 158 H -0.02 0.52 -0.19 -0.55 8.40 8.17 1qc5A1 ASP 158 HA -0.02 0.01 0.42 -0.75 4.63 4.29 1qc5A1 ASP 158 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 1qc5A1 ASP 158 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.60 1qc5A1 CYS 159 H -0.02 0.42 -0.20 -0.55 8.50 8.15 1qc5A1 CYS 159 HA -0.04 0.03 0.41 -0.75 4.58 4.23 1qc5A1 CYS 159 HB2 -0.03 0.17 0.16 -0.04 2.97 3.22 1qc5A1 CYS 159 HB3 -0.04 0.03 -0.02 -0.04 2.97 2.90 1qc5A1 GLU 160 H -0.04 0.51 -0.15 -0.55 8.60 8.37 1qc5A1 GLU 160 HA -0.06 0.05 0.40 -0.75 4.29 3.92 1qc5A1 GLU 160 HB2 -0.05 0.07 0.14 -0.04 2.09 2.21 1qc5A1 GLU 160 HB3 -0.04 0.09 0.20 -0.04 1.99 2.20 1qc5A1 GLU 160 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.20 1qc5A1 GLU 160 HG3 -0.05 -0.01 -0.11 -0.04 2.34 2.13 1qc5A1 ASP 161 H -0.03 0.60 -0.11 -0.55 8.40 8.31 1qc5A1 ASP 161 HA -0.03 0.00 0.44 -0.75 4.63 4.29 1qc5A1 ASP 161 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 1qc5A1 ASP 161 HB3 -0.02 -0.06 0.06 -0.04 2.70 2.64 1qc5A1 GLU 162 H -0.05 0.33 -0.54 -0.55 8.60 7.79 1qc5A1 GLU 162 HA -0.04 0.10 0.75 -0.75 4.29 4.34 1qc5A1 GLU 162 HB2 -0.06 0.06 0.14 -0.04 2.09 2.18 1qc5A1 GLU 162 HB3 -0.07 -0.04 0.17 -0.04 1.99 2.01 1qc5A1 GLU 162 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.22 1qc5A1 GLU 162 HG3 -0.02 0.01 -0.09 -0.04 2.34 2.19 1qc5A1 ASN 163 H -0.06 0.34 -0.60 -0.55 8.53 7.67 1qc5A1 ASN 163 HA -0.06 0.07 0.30 -0.75 4.76 4.31 1qc5A1 ASN 163 HB2 -0.06 0.08 -0.07 -0.04 2.88 2.79 1qc5A1 ASN 163 HB3 -0.05 -0.07 0.21 -0.04 2.79 2.84 1qc5A1 ASN 163 HD21 -0.03 -0.06 0.03 -0.04 7.03 6.93 1qc5A1 ASN 163 HD22 -0.04 -0.03 0.05 -0.04 7.74 7.68 1qc5A1 ILE 164 H -0.10 0.49 -0.17 -0.55 8.25 7.92 1qc5A1 ILE 164 HA -0.18 0.18 0.74 -0.75 4.18 4.17 1qc5A1 ILE 164 HB -0.11 -0.09 0.02 -0.04 1.89 1.66 1qc5A1 ILE 164 HG12 -0.60 0.01 -0.09 -0.04 1.49 0.77 1qc5A1 ILE 164 HG13 -0.22 0.15 -0.20 -0.04 1.21 0.89 1qc5A1 ILE 164 HG23 -0.12 -0.03 -0.31 -0.04 0.93 0.43 1qc5A1 ILE 164 HD13 -0.20 -0.04 -0.04 -0.04 0.88 0.56 1qc5A1 GLN 165 H -0.04 0.60 0.33 -0.55 8.47 8.81 1qc5A1 GLN 165 HA -0.12 -0.00 0.52 -0.75 4.36 4.00 1qc5A1 GLN 165 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 1qc5A1 GLN 165 HB3 0.10 0.03 0.26 -0.04 2.02 2.38 1qc5A1 GLN 165 HG2 -0.11 -0.04 -0.26 -0.04 2.40 1.96 1qc5A1 GLN 165 HG3 -0.14 -0.02 0.01 -0.04 2.39 2.19 1qc5A1 GLN 165 HE21 0.29 0.08 -0.00 -0.04 6.97 7.30 1qc5A1 GLN 165 HE22 0.58 -0.02 -0.06 -0.04 7.69 8.16 1qc5A1 ARG 166 H -0.22 0.11 0.24 -0.55 8.46 8.04 1qc5A1 ARG 166 HA 0.09 0.31 1.23 -0.75 4.34 5.21 1qc5A1 ARG 166 HB2 -0.06 0.03 0.15 -0.04 1.90 1.97 1qc5A1 ARG 166 HB3 0.04 -0.06 -0.08 -0.04 1.80 1.65 1qc5A1 ARG 166 HG2 0.01 -0.07 -0.23 -0.04 1.67 1.34 1qc5A1 ARG 166 HG3 -0.06 0.25 -0.18 -0.04 1.67 1.64 1qc5A1 ARG 166 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1qc5A1 ARG 166 HD3 -0.03 -0.09 -0.04 -0.04 3.22 3.02 1qc5A1 PHE 167 H 0.33 0.76 0.42 -0.55 8.34 9.30 1qc5A1 PHE 167 HA 0.27 0.30 1.05 -0.75 4.62 5.48 1qc5A1 PHE 167 HB2 0.13 -0.09 0.20 -0.04 3.15 3.35 1qc5A1 PHE 167 HB3 0.18 0.01 0.03 -0.04 3.06 3.24 1qc5A1 PHE 167 HD2 0.24 0.05 -0.04 -0.04 7.28 7.48 1qc5A1 PHE 167 HE2 0.02 0.05 -0.12 -0.04 7.38 7.28 1qc5A1 PHE 167 HZ 0.04 0.18 -0.30 -0.04 7.32 7.20 1qc5A1 SER 168 H 0.30 0.55 0.31 -0.55 8.46 9.07 1qc5A1 SER 168 HA 0.18 0.14 1.15 -0.75 4.49 5.21 1qc5A1 SER 168 HB2 0.18 -0.10 0.02 -0.04 3.95 4.00 1qc5A1 SER 168 HB3 0.14 -0.02 -0.15 -0.04 3.93 3.87 1qc5A1 ILE 169 H 0.10 0.83 0.42 -0.55 8.25 9.04 1qc5A1 ILE 169 HA -0.06 0.21 1.11 -0.75 4.18 4.69 1qc5A1 ILE 169 HB -0.09 -0.04 0.21 -0.04 1.89 1.93 1qc5A1 ILE 169 HG12 -0.21 0.02 -0.12 -0.04 1.49 1.13 1qc5A1 ILE 169 HG13 0.01 -0.01 -0.53 -0.04 1.21 0.64 1qc5A1 ILE 169 HG23 -0.21 -0.03 -0.18 -0.04 0.93 0.47 1qc5A1 ILE 169 HD13 -0.25 -0.01 -0.18 -0.04 0.88 0.41 1qc5A1 ALA 170 H -0.18 0.70 0.31 -0.55 8.40 8.68 1qc5A1 ALA 170 HA 0.01 0.20 0.99 -0.75 4.34 4.79 1qc5A1 ALA 170 HB3 -0.22 -0.02 -0.01 -0.04 1.41 1.13 1qc5A1 ILE 171 H 0.16 0.67 0.35 -0.55 8.25 8.88 1qc5A1 ILE 171 HA 0.02 0.27 0.81 -0.75 4.18 4.52 1qc5A1 ILE 171 HB 0.08 -0.01 0.13 -0.04 1.89 2.04 1qc5A1 ILE 171 HG12 -0.08 0.02 -0.17 -0.04 1.49 1.22 1qc5A1 ILE 171 HG13 -0.04 0.08 -0.17 -0.04 1.21 1.04 1qc5A1 ILE 171 HG23 0.03 -0.08 -0.17 -0.04 0.93 0.68 1qc5A1 ILE 171 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.61 1qc5A1 LEU 172 H 0.08 0.77 0.15 -0.55 8.37 8.83 1qc5A1 LEU 172 HA 0.24 0.07 0.60 -0.75 4.35 4.50 1qc5A1 LEU 172 HB2 0.09 0.15 0.08 -0.04 1.64 1.93 1qc5A1 LEU 172 HB3 0.15 -0.07 0.15 -0.04 1.64 1.83 1qc5A1 LEU 172 HG 0.06 0.10 -0.15 -0.04 1.64 1.61 1qc5A1 LEU 172 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 1qc5A1 LEU 172 HD23 0.16 -0.04 -0.30 -0.04 0.89 0.66 1qc5A1 GLY 173 H 0.08 0.00 -0.37 -0.55 8.43 7.60 1qc5A1 GLY 173 HA2 0.07 0.17 0.50 -0.51 4.01 4.25 1qc5A1 GLY 173 HA3 0.07 -0.10 0.43 -0.51 4.01 3.91 1qc5A1 SER 174 H 0.10 0.14 0.02 -0.55 8.46 8.17 1qc5A1 SER 174 HA 0.08 0.10 0.42 -0.75 4.49 4.33 1qc5A1 SER 174 HB2 0.07 0.02 0.07 -0.04 3.95 4.07 1qc5A1 SER 174 HB3 0.09 0.19 0.12 -0.04 3.93 4.29 1qc5A1 TYR 175 H 0.26 0.10 -0.31 -0.55 8.29 7.79 1qc5A1 TYR 175 HA -0.04 0.06 0.41 -0.75 4.56 4.24 1qc5A1 TYR 175 HB2 0.02 -0.01 0.06 -0.04 3.06 3.09 1qc5A1 TYR 175 HB3 0.02 0.14 -0.12 -0.04 2.98 2.98 1qc5A1 TYR 175 HD2 -0.09 0.08 -0.15 -0.04 7.15 6.95 1qc5A1 TYR 175 HE2 -0.18 0.01 0.08 -0.04 6.85 6.71 1qc5A1 ASN 176 H 0.16 0.63 -0.01 -0.55 8.53 8.76 1qc5A1 ASN 176 HA 0.09 0.02 0.46 -0.75 4.76 4.58 1qc5A1 ASN 176 HB2 0.08 0.12 0.21 -0.04 2.88 3.25 1qc5A1 ASN 176 HB3 0.06 -0.04 0.04 -0.04 2.79 2.80 1qc5A1 ASN 176 HD21 0.08 -0.12 0.02 -0.04 7.03 6.97 1qc5A1 ASN 176 HD22 0.07 0.07 -0.03 -0.04 7.74 7.81 1qc5A1 ARG 177 H 0.07 0.57 -0.04 -0.55 8.46 8.51 1qc5A1 ARG 177 HA 0.03 0.04 0.48 -0.75 4.34 4.13 1qc5A1 ARG 177 HB2 0.04 0.05 0.13 -0.04 1.90 2.08 1qc5A1 ARG 177 HB3 0.03 -0.03 0.08 -0.04 1.80 1.84 1qc5A1 ARG 177 HG2 0.04 -0.03 0.05 -0.04 1.67 1.70 1qc5A1 ARG 177 HG3 0.06 0.16 0.07 -0.04 1.67 1.92 1qc5A1 ARG 177 HD2 0.05 0.01 0.02 -0.04 3.22 3.26 1qc5A1 ARG 177 HD3 0.06 -0.06 0.01 -0.04 3.22 3.19 1qc5A1 GLY 178 H 0.02 0.32 -0.44 -0.55 8.43 7.78 1qc5A1 GLY 178 HA2 -0.02 0.12 0.71 -0.51 4.01 4.31 1qc5A1 GLY 178 HA3 -0.05 -0.04 0.34 -0.51 4.01 3.75 1qc5A1 ASN 179 H 0.01 0.38 -0.45 -0.55 8.53 7.93 1qc5A1 ASN 179 HA 0.02 0.03 0.32 -0.75 4.76 4.37 1qc5A1 ASN 179 HB2 -0.01 0.16 -0.04 -0.04 2.88 2.94 1qc5A1 ASN 179 HB3 0.00 -0.09 0.20 -0.04 2.79 2.86 1qc5A1 ASN 179 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1qc5A1 ASN 179 HD22 -0.01 0.02 -0.19 -0.04 7.74 7.52 1qc5A1 LEU 180 H -0.01 0.69 -0.08 -0.55 8.37 8.43 1qc5A1 LEU 180 HA -0.05 0.13 0.85 -0.75 4.35 4.53 1qc5A1 LEU 180 HB2 -0.32 -0.09 0.07 -0.04 1.64 1.26 1qc5A1 LEU 180 HB3 -0.33 -0.03 -0.01 -0.04 1.64 1.24 1qc5A1 LEU 180 HG -0.21 0.13 -0.13 -0.04 1.64 1.39 1qc5A1 LEU 180 HD13 -0.65 -0.04 0.00 -0.04 0.93 0.20 1qc5A1 LEU 180 HD23 -0.14 0.02 -0.02 -0.04 0.89 0.70 1qc5A1 SER 181 H 0.02 0.15 0.15 -0.55 8.46 8.24 1qc5A1 SER 181 HA 0.09 0.07 0.42 -0.75 4.49 4.32 1qc5A1 SER 181 HB2 0.05 0.12 0.14 -0.04 3.95 4.22 1qc5A1 SER 181 HB3 0.07 0.00 0.15 -0.04 3.93 4.11 1qc5A1 THR 182 H 0.14 0.18 0.18 -0.55 8.28 8.23 1qc5A1 THR 182 HA 0.32 0.20 0.86 -0.75 4.39 5.02 1qc5A1 THR 182 HB 0.21 -0.06 0.09 -0.04 4.32 4.52 1qc5A1 THR 182 HG23 0.25 0.07 -0.07 -0.04 1.22 1.43 1qc5A1 GLU 183 H 0.10 0.11 -0.06 -0.55 8.60 8.21 1qc5A1 GLU 183 HA 0.04 0.12 0.35 -0.75 4.29 4.05 1qc5A1 GLU 183 HB2 0.06 -0.04 0.12 -0.04 2.09 2.18 1qc5A1 GLU 183 HB3 0.03 0.08 -0.05 -0.04 1.99 2.02 1qc5A1 GLU 183 HG2 0.03 0.08 0.02 -0.04 2.34 2.42 1qc5A1 GLU 183 HG3 0.03 0.06 0.03 -0.04 2.34 2.41 1qc5A1 LYS 184 H 0.09 0.15 -0.11 -0.55 8.42 8.00 1qc5A1 LYS 184 HA 0.03 0.12 0.39 -0.75 4.32 4.10 1qc5A1 LYS 184 HB2 0.10 0.00 0.02 -0.04 1.87 1.96 1qc5A1 LYS 184 HB3 0.07 0.03 -0.03 -0.04 1.79 1.82 1qc5A1 LYS 184 HG2 0.03 0.05 0.01 -0.04 1.46 1.51 1qc5A1 LYS 184 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 1qc5A1 LYS 184 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1qc5A1 LYS 184 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1qc5A1 LYS 184 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1qc5A1 LYS 184 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1qc5A1 PHE 185 H 0.23 0.10 -0.44 -0.55 8.34 7.67 1qc5A1 PHE 185 HA -0.04 -0.01 0.34 -0.75 4.62 4.16 1qc5A1 PHE 185 HB2 -0.15 -0.00 0.04 -0.04 3.15 2.99 1qc5A1 PHE 185 HB3 -0.12 0.16 0.09 -0.04 3.06 3.15 1qc5A1 PHE 185 HD2 -0.22 -0.01 -0.14 -0.04 7.28 6.88 1qc5A1 PHE 185 HE2 -0.12 0.11 -0.36 -0.04 7.38 6.98 1qc5A1 PHE 185 HZ -0.08 0.05 -0.18 -0.04 7.32 7.06 1qc5A1 VAL 186 H -0.01 0.67 -0.10 -0.55 8.24 8.26 1qc5A1 VAL 186 HA -0.36 -0.01 0.32 -0.75 4.13 3.33 1qc5A1 VAL 186 HB -0.06 0.14 0.13 -0.04 2.12 2.29 1qc5A1 VAL 186 HG13 -0.11 -0.00 -0.16 -0.04 0.97 0.65 1qc5A1 VAL 186 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1qc5A1 GLU 187 H -0.08 0.45 -0.19 -0.55 8.60 8.24 1qc5A1 GLU 187 HA -0.19 0.05 0.37 -0.75 4.29 3.77 1qc5A1 GLU 187 HB2 -0.04 0.02 0.15 -0.04 2.09 2.18 1qc5A1 GLU 187 HB3 -0.06 -0.00 -0.04 -0.04 1.99 1.85 1qc5A1 GLU 187 HG2 -0.06 0.03 0.00 -0.04 2.34 2.27 1qc5A1 GLU 187 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.20 1qc5A1 GLU 188 H -0.05 0.54 -0.19 -0.55 8.60 8.35 1qc5A1 GLU 188 HA -0.04 0.04 0.42 -0.75 4.29 3.95 1qc5A1 GLU 188 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1qc5A1 GLU 188 HB3 0.06 0.09 0.16 -0.04 1.99 2.26 1qc5A1 GLU 188 HG2 0.04 0.02 -0.21 -0.04 2.34 2.14 1qc5A1 GLU 188 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1qc5A1 ILE 189 H -0.19 0.53 -0.09 -0.55 8.25 7.95 1qc5A1 ILE 189 HA -0.02 0.00 0.36 -0.75 4.18 3.77 1qc5A1 ILE 189 HB -0.12 0.08 -0.03 -0.04 1.89 1.78 1qc5A1 ILE 189 HG12 -0.48 0.31 -0.01 -0.04 1.49 1.27 1qc5A1 ILE 189 HG13 -0.39 -0.07 -0.12 -0.04 1.21 0.59 1qc5A1 ILE 189 HG23 0.19 -0.00 -0.28 -0.04 0.93 0.80 1qc5A1 ILE 189 HD13 0.15 -0.03 -0.15 -0.04 0.88 0.81 1qc5A1 LYS 190 H -0.45 0.52 -0.28 -0.55 8.42 7.66 1qc5A1 LYS 190 HA -0.54 0.03 0.41 -0.75 4.32 3.47 1qc5A1 LYS 190 HB2 -0.40 0.11 0.13 -0.04 1.87 1.67 1qc5A1 LYS 190 HB3 -0.34 -0.03 -0.05 -0.04 1.79 1.33 1qc5A1 LYS 190 HG2 -1.39 -0.02 -0.04 -0.04 1.46 -0.03 1qc5A1 LYS 190 HG3 -1.61 0.07 -0.02 -0.04 1.46 -0.14 1qc5A1 LYS 190 HD2 -0.33 -0.03 -0.12 -0.04 1.69 1.18 1qc5A1 LYS 190 HD3 -0.27 -0.02 -0.07 -0.04 1.68 1.28 1qc5A1 LYS 190 HE2 -0.08 0.03 -0.09 -0.04 2.99 2.80 1qc5A1 LYS 190 HE3 -0.26 -0.05 -0.11 -0.04 2.99 2.53 1qc5A1 SER 191 H -0.15 0.36 -0.30 -0.55 8.46 7.82 1qc5A1 SER 191 HA -0.09 0.04 0.31 -0.75 4.49 3.99 1qc5A1 SER 191 HB2 -0.05 -0.07 0.06 -0.04 3.95 3.84 1qc5A1 SER 191 HB3 -0.07 0.01 0.11 -0.04 3.93 3.94 1qc5A1 ILE 192 H -0.05 0.21 -0.64 -0.55 8.25 7.23 1qc5A1 ILE 192 HA -0.02 0.02 0.48 -0.75 4.18 3.91 1qc5A1 ILE 192 HB 0.04 0.18 0.05 -0.04 1.89 2.12 1qc5A1 ILE 192 HG12 -0.00 -0.06 -0.07 -0.04 1.49 1.31 1qc5A1 ILE 192 HG13 -0.01 0.11 -0.06 -0.04 1.21 1.21 1qc5A1 ILE 192 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.70 1qc5A1 ILE 192 HD13 0.04 -0.06 -0.09 -0.04 0.88 0.72 1qc5A1 ALA 193 H -0.00 0.22 -0.18 -0.55 8.40 7.89 1qc5A1 ALA 193 HA 0.01 0.04 0.31 -0.75 4.34 3.95 1qc5A1 ALA 193 HB3 0.12 -0.01 0.01 -0.04 1.41 1.49 1qc5A1 SER 194 H -0.27 0.59 0.34 -0.55 8.46 8.58 1qc5A1 SER 194 HA -0.23 0.06 0.50 -0.75 4.49 4.07 1qc5A1 SER 194 HB2 -1.17 0.08 0.13 -0.04 3.95 2.94 1qc5A1 SER 194 HB3 -0.56 0.08 0.10 -0.04 3.93 3.51 1qc5A1 GLU 195 H -0.20 0.11 0.14 -0.55 8.60 8.11 1qc5A1 GLU 195 HA -0.05 -0.09 0.49 -0.75 4.29 3.89 1qc5A1 GLU 195 HB2 -0.07 0.05 0.08 -0.04 2.09 2.11 1qc5A1 GLU 195 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.93 1qc5A1 GLU 195 HG2 -0.06 0.02 -0.04 -0.04 2.34 2.21 1qc5A1 GLU 195 HG3 -0.09 0.05 0.06 -0.04 2.34 2.33 1qc5A1 PRO 196 HA 0.01 -0.03 0.44 -0.51 4.44 4.35 1qc5A1 PRO 196 HB2 0.03 -0.08 0.03 -0.04 2.28 2.22 1qc5A1 PRO 196 HB3 0.02 0.06 0.11 -0.04 2.02 2.18 1qc5A1 PRO 196 HG2 0.09 -0.05 0.12 -0.04 2.03 2.15 1qc5A1 PRO 196 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1qc5A1 PRO 196 HD2 0.23 0.20 0.30 -0.04 3.68 4.37 1qc5A1 PRO 196 HD3 0.06 0.08 0.19 -0.04 3.65 3.95 1qc5A1 THR 197 H 0.00 0.11 0.15 -0.55 8.28 7.99 1qc5A1 THR 197 HA 0.06 0.34 0.35 -0.75 4.39 4.38 1qc5A1 THR 197 HB -0.01 -0.11 0.11 -0.04 4.32 4.26 1qc5A1 THR 197 HG23 -0.04 0.03 -0.08 -0.04 1.22 1.09 1qc5A1 GLU 198 H 0.02 0.04 -0.10 -0.55 8.60 8.02 1qc5A1 GLU 198 HA 0.02 0.05 0.37 -0.75 4.29 3.98 1qc5A1 GLU 198 HB2 -0.03 0.05 0.03 -0.04 2.09 2.10 1qc5A1 GLU 198 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 1qc5A1 GLU 198 HG2 -0.00 0.04 -0.10 -0.04 2.34 2.23 1qc5A1 GLU 198 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 1qc5A1 LYS 199 H 0.02 0.25 -0.44 -0.55 8.42 7.70 1qc5A1 LYS 199 HA -0.14 0.11 0.69 -0.75 4.32 4.24 1qc5A1 LYS 199 HB2 -0.10 0.16 0.04 -0.04 1.87 1.93 1qc5A1 LYS 199 HB3 -0.16 0.03 0.02 -0.04 1.79 1.65 1qc5A1 LYS 199 HG2 -0.02 -0.17 -0.08 -0.04 1.46 1.16 1qc5A1 LYS 199 HG3 -0.01 0.02 0.00 -0.04 1.46 1.42 1qc5A1 LYS 199 HD2 -0.03 0.06 -0.00 -0.04 1.69 1.68 1qc5A1 LYS 199 HD3 -0.06 0.03 -0.08 -0.04 1.68 1.53 1qc5A1 LYS 199 HE2 -0.02 -0.07 -0.06 -0.04 2.99 2.80 1qc5A1 LYS 199 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1qc5A1 HIS 200 H 0.10 0.30 0.01 -0.55 8.41 8.28 1qc5A1 HIS 200 HA 0.18 0.16 0.87 -0.75 4.63 5.09 1qc5A1 HIS 200 HB2 -0.09 0.19 0.12 -0.04 3.26 3.44 1qc5A1 HIS 200 HB3 -0.27 0.04 0.37 -0.04 3.20 3.30 1qc5A1 HIS 200 HD2 -1.61 -0.05 -0.19 -0.04 6.97 5.07 1qc5A1 HIS 200 HE1 -0.07 0.00 -0.25 -0.04 7.75 7.39 1qc5A1 PHE 201 H 0.10 0.49 0.05 -0.55 8.34 8.44 1qc5A1 PHE 201 HA 0.15 0.26 1.10 -0.75 4.62 5.37 1qc5A1 PHE 201 HB2 -0.00 0.00 0.05 -0.04 3.15 3.16 1qc5A1 PHE 201 HB3 -0.05 0.03 0.03 -0.04 3.06 3.04 1qc5A1 PHE 201 HD2 -0.03 0.06 -0.18 -0.04 7.28 7.08 1qc5A1 PHE 201 HE2 -0.11 -0.08 -0.18 -0.04 7.38 6.97 1qc5A1 PHE 201 HZ -0.17 -0.11 -0.10 -0.04 7.32 6.90 1qc5A1 PHE 202 H -0.37 0.54 0.32 -0.55 8.34 8.29 1qc5A1 PHE 202 HA -0.41 0.21 0.97 -0.75 4.62 4.64 1qc5A1 PHE 202 HB2 -0.23 -0.04 0.11 -0.04 3.15 2.95 1qc5A1 PHE 202 HB3 -0.22 -0.06 -0.11 -0.04 3.06 2.63 1qc5A1 PHE 202 HD2 -0.03 -0.00 -0.23 -0.04 7.28 6.98 1qc5A1 PHE 202 HE2 0.12 0.01 -0.12 -0.04 7.38 7.35 1qc5A1 PHE 202 HZ 0.00 0.05 -0.19 -0.04 7.32 7.14 1qc5A1 ASN 203 H -0.36 0.26 0.08 -0.55 8.53 7.96 1qc5A1 ASN 203 HA -0.27 0.11 0.76 -0.75 4.76 4.60 1qc5A1 ASN 203 HB2 0.04 0.02 0.03 -0.04 2.88 2.92 1qc5A1 ASN 203 HB3 -0.06 0.02 0.17 -0.04 2.79 2.89 1qc5A1 ASN 203 HD21 0.06 -0.04 -0.07 -0.04 7.03 6.94 1qc5A1 ASN 203 HD22 0.14 0.02 -0.04 -0.04 7.74 7.82 1qc5A1 VAL 204 H -0.09 0.82 0.28 -0.55 8.24 8.69 1qc5A1 VAL 204 HA -0.03 0.16 0.84 -0.75 4.13 4.34 1qc5A1 VAL 204 HB -0.07 -0.02 0.00 -0.04 2.12 1.99 1qc5A1 VAL 204 HG13 -0.07 -0.04 -0.27 -0.04 0.97 0.55 1qc5A1 VAL 204 HG23 -0.11 0.04 -0.25 -0.04 0.95 0.60 1qc5A1 SER 205 H -0.00 0.25 0.11 -0.55 8.46 8.27 1qc5A1 SER 205 HA 0.03 0.05 0.31 -0.75 4.49 4.13 1qc5A1 SER 205 HB2 0.02 0.04 0.02 -0.04 3.95 3.98 1qc5A1 SER 205 HB3 0.01 0.08 0.11 -0.04 3.93 4.09 1qc5A1 ASP 206 H -0.00 0.19 -0.08 -0.55 8.40 7.96 1qc5A1 ASP 206 HA 0.03 0.01 0.57 -0.75 4.63 4.49 1qc5A1 ASP 206 HB2 0.03 -0.03 0.16 -0.04 2.71 2.83 1qc5A1 ASP 206 HB3 0.03 0.22 -0.11 -0.04 2.70 2.81 1qc5A1 GLU 207 H 0.02 0.22 0.17 -0.55 8.60 8.47 1qc5A1 GLU 207 HA -0.05 0.08 0.32 -0.75 4.29 3.88 1qc5A1 GLU 207 HB2 0.00 0.11 0.18 -0.04 2.09 2.34 1qc5A1 GLU 207 HB3 -0.04 0.04 -0.09 -0.04 1.99 1.85 1qc5A1 GLU 207 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.22 1qc5A1 GLU 207 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1qc5A1 ILE 208 H -0.01 0.12 -0.14 -0.55 8.25 7.66 1qc5A1 ILE 208 HA -0.04 0.10 0.42 -0.75 4.18 3.91 1qc5A1 ILE 208 HB -0.01 -0.03 0.02 -0.04 1.89 1.83 1qc5A1 ILE 208 HG12 -0.02 -0.06 0.08 -0.04 1.49 1.45 1qc5A1 ILE 208 HG13 -0.01 0.06 0.04 -0.04 1.21 1.26 1qc5A1 ILE 208 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 1qc5A1 ILE 208 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 1qc5A1 ALA 209 H -0.03 0.37 -0.42 -0.55 8.40 7.77 1qc5A1 ALA 209 HA -0.02 0.18 0.65 -0.75 4.34 4.40 1qc5A1 ALA 209 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1qc5A1 LEU 210 H -0.07 0.46 -0.29 -0.55 8.37 7.92 1qc5A1 LEU 210 HA -0.16 0.02 0.31 -0.75 4.35 3.76 1qc5A1 LEU 210 HB2 -0.18 -0.02 0.10 -0.04 1.64 1.50 1qc5A1 LEU 210 HB3 -0.13 0.10 0.07 -0.04 1.64 1.65 1qc5A1 LEU 210 HG -0.77 0.01 -0.16 -0.04 1.64 0.69 1qc5A1 LEU 210 HD13 -0.54 -0.02 -0.06 -0.04 0.93 0.27 1qc5A1 LEU 210 HD23 -0.42 0.02 -0.08 -0.04 0.89 0.37 1qc5A1 VAL 211 H -0.01 0.21 -0.19 -0.55 8.24 7.70 1qc5A1 VAL 211 HA 0.14 0.08 0.35 -0.75 4.13 3.96 1qc5A1 VAL 211 HB 0.00 0.03 0.02 -0.04 2.12 2.13 1qc5A1 VAL 211 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1qc5A1 VAL 211 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.83 1qc5A1 THR 212 H -0.01 0.29 -0.68 -0.55 8.28 7.33 1qc5A1 THR 212 HA 0.00 0.05 0.39 -0.75 4.39 4.07 1qc5A1 THR 212 HB -0.01 0.32 0.15 -0.04 4.32 4.75 1qc5A1 THR 212 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1qc5A1 ILE 213 H -0.01 0.43 -0.23 -0.55 8.25 7.90 1qc5A1 ILE 213 HA 0.04 0.15 0.71 -0.75 4.18 4.32 1qc5A1 ILE 213 HB -0.19 -0.01 0.08 -0.04 1.89 1.73 1qc5A1 ILE 213 HG12 -0.11 0.30 0.05 -0.04 1.49 1.69 1qc5A1 ILE 213 HG13 -0.07 0.01 -0.42 -0.04 1.21 0.69 1qc5A1 ILE 213 HG23 0.04 0.01 -0.07 -0.04 0.93 0.86 1qc5A1 ILE 213 HD13 -0.58 -0.02 -0.11 -0.04 0.88 0.13 1qc5A1 VAL 214 H 0.02 0.37 -0.38 -0.55 8.24 7.70 1qc5A1 VAL 214 HA -0.06 0.03 0.26 -0.75 4.13 3.60 1qc5A1 VAL 214 HB -0.04 0.07 0.07 -0.04 2.12 2.18 1qc5A1 VAL 214 HG13 -0.13 -0.00 -0.34 -0.04 0.97 0.46 1qc5A1 VAL 214 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.86 1qc5A1 LYS 215 H -0.02 0.15 -0.20 -0.55 8.42 7.80 1qc5A1 LYS 215 HA -0.03 0.11 0.34 -0.75 4.32 3.99 1qc5A1 LYS 215 HB2 -0.01 0.01 0.08 -0.04 1.87 1.90 1qc5A1 LYS 215 HB3 0.00 -0.03 0.08 -0.04 1.79 1.80 1qc5A1 LYS 215 HG2 -0.00 0.03 -0.23 -0.04 1.46 1.22 1qc5A1 LYS 215 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 1qc5A1 LYS 215 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1qc5A1 LYS 215 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1qc5A1 LYS 215 HE2 0.00 0.02 -0.05 -0.04 2.99 2.91 1qc5A1 LYS 215 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1qc5A1 THR 216 H 0.03 0.09 -0.18 -0.55 8.28 7.67 1qc5A1 THR 216 HA 0.04 0.06 0.35 -0.75 4.39 4.09 1qc5A1 THR 216 HB 0.25 0.03 0.08 -0.04 4.32 4.64 1qc5A1 THR 216 HG23 0.15 0.02 -0.10 -0.04 1.22 1.24 1qc5A1 LEU 217 H -0.06 0.61 -0.06 -0.55 8.37 8.32 1qc5A1 LEU 217 HA -0.04 0.06 0.36 -0.75 4.35 3.98 1qc5A1 LEU 217 HB2 -0.63 -0.05 0.00 -0.04 1.64 0.93 1qc5A1 LEU 217 HB3 -0.22 0.05 0.03 -0.04 1.64 1.46 1qc5A1 LEU 217 HG -0.33 0.03 -0.32 -0.04 1.64 0.99 1qc5A1 LEU 217 HD13 -0.57 -0.00 -0.06 -0.04 0.93 0.26 1qc5A1 LEU 217 HD23 -0.12 -0.03 -0.14 -0.04 0.89 0.55 1qc5A1 GLY 218 H -0.10 0.57 -0.20 -0.55 8.43 8.15 1qc5A1 GLY 218 HA2 -0.13 -0.02 0.36 -0.51 4.01 3.70 1qc5A1 GLY 218 HA3 -0.09 0.08 0.30 -0.51 4.01 3.79 1qc5A1 GLU 219 H -0.03 0.35 -0.26 -0.55 8.60 8.11 1qc5A1 GLU 219 HA -0.02 0.04 0.44 -0.75 4.29 4.00 1qc5A1 GLU 219 HB2 0.01 0.08 0.07 -0.04 2.09 2.20 1qc5A1 GLU 219 HB3 0.00 -0.09 0.08 -0.04 1.99 1.95 1qc5A1 GLU 219 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 1qc5A1 GLU 219 HG3 -0.01 0.56 0.14 -0.04 2.34 2.98 1qc5A1 ARG 220 H -0.04 0.31 -0.38 -0.55 8.46 7.79 1qc5A1 ARG 220 HA 0.05 0.11 0.82 -0.75 4.34 4.57 1qc5A1 ARG 220 HB2 0.04 0.06 0.09 -0.04 1.90 2.04 1qc5A1 ARG 220 HB3 0.22 -0.07 0.01 -0.04 1.80 1.92 1qc5A1 ARG 220 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 1qc5A1 ARG 220 HG3 0.07 0.10 -0.05 -0.04 1.67 1.74 1qc5A1 ARG 220 HD2 0.26 -0.01 -0.05 -0.04 3.22 3.39 1qc5A1 ARG 220 HD3 0.08 0.06 0.05 -0.04 3.22 3.37 1qc5A1 ILE 221 H -0.17 0.36 -0.12 -0.55 8.25 7.78 1qc5A1 ILE 221 HA 0.01 0.06 0.18 -0.75 4.18 3.67 1qc5A1 ILE 221 HB -0.13 0.10 0.03 -0.04 1.89 1.85 1qc5A1 ILE 221 HG12 -0.78 -0.04 -0.10 -0.04 1.49 0.52 1qc5A1 ILE 221 HG13 -0.62 0.28 -0.02 -0.04 1.21 0.80 1qc5A1 ILE 221 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1qc5A1 ILE 221 HD13 -0.23 -0.04 -0.16 -0.04 0.88 0.41