============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 10.597 -14.242 0.747 -99.200 -91.000 TYR 24 0.840 2.402 -12.445 -7.451 -99.200 -91.000 TRP 28 1.040 1.910 -0.297 -8.283 -99.200 -91.000 TRP6 28 1.020 1.633 -2.456 -7.362 -99.200 -91.000 PHE 32 1.000 2.827 8.818 -0.628 -99.200 -91.000 TYR 54 0.840 -0.362 0.986 -13.640 -99.200 -91.000 HIS 68 0.900 11.443 -4.869 0.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qc1A1 ILE 1 HA -0.01 -0.14 0.19 -0.75 4.18 3.46 2qc1A1 ILE 1 HB 0.00 0.04 0.01 -0.04 1.89 1.90 2qc1A1 ILE 1 HG12 -0.01 -0.04 -0.54 -0.04 1.49 0.86 2qc1A1 ILE 1 HG13 -0.01 -0.13 -0.27 -0.04 1.21 0.75 2qc1A1 ILE 1 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 2qc1A1 ILE 1 HD13 0.01 0.04 -0.28 -0.04 0.88 0.60 2qc1A1 VAL 2 H -0.03 0.05 0.09 -0.55 8.24 7.80 2qc1A1 VAL 2 HA -0.04 0.27 0.88 -0.75 4.13 4.49 2qc1A1 VAL 2 HB -0.06 -0.11 0.09 -0.04 2.12 2.00 2qc1A1 VAL 2 HG13 -0.10 -0.00 -0.30 -0.04 0.97 0.53 2qc1A1 VAL 2 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 2qc1A1 CYS 3 H -0.06 0.73 0.32 -0.55 8.50 8.94 2qc1A1 CYS 3 HA -0.08 -0.01 0.97 -0.75 4.58 4.71 2qc1A1 CYS 3 HB2 -0.03 0.01 -0.04 -0.04 2.97 2.86 2qc1A1 CYS 3 HB3 -0.05 0.14 -0.05 -0.04 2.97 2.97 2qc1A1 HIS 4 H 0.00 0.06 0.12 -0.55 8.41 8.05 2qc1A1 HIS 4 HA -0.02 0.17 0.64 -0.75 4.63 4.66 2qc1A1 HIS 4 HB2 -0.04 0.18 -0.05 -0.04 3.26 3.31 2qc1A1 HIS 4 HB3 -0.03 -0.01 -0.05 -0.04 3.20 3.08 2qc1A1 HIS 4 HD2 -0.02 -0.18 -0.47 -0.04 6.97 6.25 2qc1A1 HIS 4 HE1 -0.00 0.05 -0.10 -0.04 7.75 7.65 2qc1A1 THR 5 H 0.08 0.56 0.37 -0.55 8.28 8.74 2qc1A1 THR 5 HA -0.03 0.28 0.61 -0.75 4.39 4.49 2qc1A1 THR 5 HB -0.01 0.07 -0.19 -0.04 4.32 4.16 2qc1A1 THR 5 HG23 0.01 0.03 -0.06 -0.04 1.22 1.17 2qc1A1 THR 6 H -0.00 0.52 0.33 -0.55 8.28 8.58 2qc1A1 THR 6 HA 0.02 0.22 0.90 -0.75 4.39 4.78 2qc1A1 THR 6 HB 0.03 0.06 0.28 -0.04 4.32 4.65 2qc1A1 THR 6 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 2qc1A1 ALA 7 H 0.02 0.05 -0.16 -0.55 8.40 7.76 2qc1A1 ALA 7 HA 0.04 0.10 0.53 -0.75 4.34 4.25 2qc1A1 ALA 7 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 2qc1A1 THR 8 H 0.02 0.10 -0.41 -0.55 8.28 7.44 2qc1A1 THR 8 HA 0.01 0.17 0.83 -0.75 4.39 4.65 2qc1A1 THR 8 HB 0.01 0.04 -0.04 -0.04 4.32 4.29 2qc1A1 THR 8 HG23 0.01 -0.03 -0.19 -0.04 1.22 0.97 2qc1A1 SER 9 H 0.01 0.21 0.04 -0.55 8.46 8.16 2qc1A1 SER 9 HA 0.00 0.00 0.63 -0.75 4.49 4.37 2qc1A1 SER 9 HB2 0.00 0.06 -0.13 -0.04 3.95 3.85 2qc1A1 SER 9 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2qc1A1 PRO 10 HA -0.01 0.03 0.36 -0.51 4.44 4.30 2qc1A1 PRO 10 HB2 -0.01 0.12 0.06 -0.04 2.28 2.40 2qc1A1 PRO 10 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2qc1A1 PRO 10 HG2 -0.00 0.07 -0.04 -0.04 2.03 2.01 2qc1A1 PRO 10 HG3 -0.01 0.01 0.07 -0.04 2.03 2.05 2qc1A1 PRO 10 HD2 -0.00 0.11 0.37 -0.04 3.68 4.12 2qc1A1 PRO 10 HD3 -0.01 0.05 0.19 -0.04 3.65 3.84 2qc1A1 ILE 11 H -0.01 0.03 0.15 -0.55 8.25 7.87 2qc1A1 ILE 11 HA 0.02 0.25 0.55 -0.75 4.18 4.25 2qc1A1 ILE 11 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 2qc1A1 ILE 11 HG12 0.02 0.07 0.13 -0.04 1.49 1.67 2qc1A1 ILE 11 HG13 0.00 -0.07 0.17 -0.04 1.21 1.27 2qc1A1 ILE 11 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 2qc1A1 ILE 11 HD13 0.05 -0.01 0.03 -0.04 0.88 0.91 2qc1A1 SER 12 H 0.04 0.37 0.37 -0.55 8.46 8.70 2qc1A1 SER 12 HA 0.05 0.16 0.77 -0.75 4.49 4.72 2qc1A1 SER 12 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 2qc1A1 SER 12 HB3 0.02 0.13 -0.21 -0.04 3.93 3.83 2qc1A1 ALA 13 H -0.00 0.20 0.15 -0.55 8.40 8.20 2qc1A1 ALA 13 HA -0.09 0.27 0.88 -0.75 4.34 4.64 2qc1A1 ALA 13 HB3 -0.14 -0.01 -0.05 -0.04 1.41 1.17 2qc1A1 VAL 14 H -0.06 0.71 0.28 -0.55 8.24 8.62 2qc1A1 VAL 14 HA -0.02 0.16 0.87 -0.75 4.13 4.38 2qc1A1 VAL 14 HB -0.01 0.09 -0.05 -0.04 2.12 2.11 2qc1A1 VAL 14 HG13 -0.00 -0.02 -0.25 -0.04 0.97 0.66 2qc1A1 VAL 14 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.75 2qc1A1 THR 15 H -0.01 0.13 0.10 -0.55 8.28 7.95 2qc1A1 THR 15 HA -0.02 0.08 0.55 -0.75 4.39 4.24 2qc1A1 THR 15 HB -0.01 -0.06 0.13 -0.04 4.32 4.35 2qc1A1 THR 15 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.15 2qc1A1 CYS 16 H -0.01 0.63 0.41 -0.55 8.50 8.98 2qc1A1 CYS 16 HA 0.01 -0.07 0.42 -0.75 4.58 4.19 2qc1A1 CYS 16 HB2 -0.00 0.55 0.23 -0.04 2.97 3.71 2qc1A1 CYS 16 HB3 0.01 0.21 0.04 -0.04 2.97 3.19 2qc1A1 PRO 17 HA 0.01 0.11 0.49 -0.51 4.44 4.54 2qc1A1 PRO 17 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.21 2qc1A1 PRO 17 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2qc1A1 PRO 17 HG2 0.02 -0.02 0.06 -0.04 2.03 2.04 2qc1A1 PRO 17 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2qc1A1 PRO 17 HD2 0.02 0.00 0.15 -0.04 3.68 3.82 2qc1A1 PRO 17 HD3 0.02 0.11 0.22 -0.04 3.65 3.95 2qc1A1 PRO 18 HA 0.01 0.11 0.43 -0.51 4.44 4.47 2qc1A1 PRO 18 HB2 0.01 -0.01 0.06 -0.04 2.28 2.29 2qc1A1 PRO 18 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2qc1A1 PRO 18 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2qc1A1 PRO 18 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2qc1A1 PRO 18 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 2qc1A1 PRO 18 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 2qc1A1 GLY 19 H 0.01 0.17 0.04 -0.55 8.43 8.11 2qc1A1 GLY 19 HA2 0.01 -0.03 0.36 -0.51 4.01 3.83 2qc1A1 GLY 19 HA3 0.01 0.15 0.79 -0.51 4.01 4.45 2qc1A1 GLU 20 H 0.02 0.49 -0.61 -0.55 8.60 7.95 2qc1A1 GLU 20 HA 0.03 -0.03 0.21 -0.75 4.29 3.75 2qc1A1 GLU 20 HB2 0.03 0.14 0.04 -0.04 2.09 2.26 2qc1A1 GLU 20 HB3 0.05 -0.10 -0.11 -0.04 1.99 1.79 2qc1A1 GLU 20 HG2 0.04 -0.14 -0.24 -0.04 2.34 1.95 2qc1A1 GLU 20 HG3 0.02 0.05 -0.22 -0.04 2.34 2.16 2qc1A1 ASN 21 H 0.03 0.25 0.27 -0.55 8.53 8.53 2qc1A1 ASN 21 HA 0.02 0.23 0.84 -0.75 4.76 5.09 2qc1A1 ASN 21 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 2qc1A1 ASN 21 HB3 0.01 -0.05 -0.10 -0.04 2.79 2.62 2qc1A1 ASN 21 HD21 0.01 -0.01 0.03 -0.04 7.03 7.01 2qc1A1 ASN 21 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 2qc1A1 LEU 22 H 0.05 0.41 0.24 -0.55 8.37 8.52 2qc1A1 LEU 22 HA 0.04 0.30 1.08 -0.75 4.35 5.01 2qc1A1 LEU 22 HB2 0.08 -0.05 -0.13 -0.04 1.64 1.49 2qc1A1 LEU 22 HB3 0.07 0.01 0.04 -0.04 1.64 1.72 2qc1A1 LEU 22 HG 0.03 0.05 -0.17 -0.04 1.64 1.51 2qc1A1 LEU 22 HD13 0.03 -0.05 -0.24 -0.04 0.93 0.63 2qc1A1 LEU 22 HD23 0.02 0.01 -0.12 -0.04 0.89 0.77 2qc1A1 CYS 23 H 0.05 0.52 0.33 -0.55 8.50 8.86 2qc1A1 CYS 23 HA 0.02 0.30 1.00 -0.75 4.58 5.15 2qc1A1 CYS 23 HB2 0.02 -0.06 0.03 -0.04 2.97 2.92 2qc1A1 CYS 23 HB3 -0.01 -0.01 0.13 -0.04 2.97 3.03 2qc1A1 TYR 24 H -0.21 0.58 0.34 -0.55 8.29 8.46 2qc1A1 TYR 24 HA 0.03 0.30 1.02 -0.75 4.56 5.15 2qc1A1 TYR 24 HB2 0.03 0.03 0.00 -0.04 3.06 3.08 2qc1A1 TYR 24 HB3 0.02 -0.07 -0.30 -0.04 2.98 2.59 2qc1A1 TYR 24 HD2 0.04 0.00 -0.52 -0.04 7.15 6.63 2qc1A1 TYR 24 HE2 0.06 0.13 -0.25 -0.04 6.85 6.74 2qc1A1 ARG 25 H 0.20 0.51 0.34 -0.55 8.46 8.96 2qc1A1 ARG 25 HA 0.01 0.26 1.00 -0.75 4.34 4.86 2qc1A1 ARG 25 HB2 -0.01 0.06 -0.06 -0.04 1.90 1.84 2qc1A1 ARG 25 HB3 0.04 -0.05 0.12 -0.04 1.80 1.87 2qc1A1 ARG 25 HG2 0.02 -0.05 -0.32 -0.04 1.67 1.28 2qc1A1 ARG 25 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.57 2qc1A1 ARG 25 HD2 -0.09 -0.08 -0.08 -0.04 3.22 2.93 2qc1A1 ARG 25 HD3 -0.06 0.25 -0.16 -0.04 3.22 3.21 2qc1A1 LYS 26 H 0.22 0.76 0.41 -0.55 8.42 9.25 2qc1A1 LYS 26 HA 0.21 0.37 1.14 -0.75 4.32 5.28 2qc1A1 LYS 26 HB2 0.47 -0.04 0.13 -0.04 1.87 2.39 2qc1A1 LYS 26 HB3 0.48 -0.04 -0.04 -0.04 1.79 2.15 2qc1A1 LYS 26 HG2 0.10 0.02 -0.09 -0.04 1.46 1.45 2qc1A1 LYS 26 HG3 0.29 -0.04 -0.20 -0.04 1.46 1.46 2qc1A1 LYS 26 HD2 -0.12 0.02 -0.12 -0.04 1.69 1.43 2qc1A1 LYS 26 HD3 0.15 -0.03 -0.10 -0.04 1.68 1.66 2qc1A1 LYS 26 HE2 0.05 -0.01 -0.11 -0.04 2.99 2.88 2qc1A1 LYS 26 HE3 -0.13 0.01 -0.10 -0.04 2.99 2.73 2qc1A1 MET 27 H 0.24 0.53 0.42 -0.55 8.47 9.10 2qc1A1 MET 27 HA -0.12 0.45 0.95 -0.75 4.52 5.05 2qc1A1 MET 27 HB2 0.04 -0.06 0.06 -0.04 2.15 2.15 2qc1A1 MET 27 HB3 -0.07 -0.04 0.04 -0.04 2.03 1.92 2qc1A1 MET 27 HG2 -0.10 0.11 -0.02 -0.04 2.63 2.58 2qc1A1 MET 27 HG3 0.00 -0.04 -0.43 -0.04 2.56 2.05 2qc1A1 MET 27 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 2qc1A1 TRP 28 H -0.40 0.44 0.32 -0.55 7.97 7.78 2qc1A1 TRP 28 HA 0.06 0.13 0.62 -0.75 4.62 4.68 2qc1A1 TRP 28 HB2 0.23 0.20 0.25 -0.04 3.23 3.88 2qc1A1 TRP 28 HB3 0.06 -0.01 0.03 -0.04 3.23 3.27 2qc1A1 TRP 28 HD1 0.15 0.18 -0.32 -0.04 7.22 7.19 2qc1A1 TRP 28 HE1 0.10 -0.04 -0.11 -0.04 10.20 10.11 2qc1A1 TRP 28 HE3 0.03 -0.08 -0.47 -0.04 7.59 7.03 2qc1A1 TRP 28 HZ2 0.07 -0.01 -0.09 -0.04 7.44 7.37 2qc1A1 TRP 28 HZ3 0.06 0.01 -0.23 -0.04 7.13 6.93 2qc1A1 TRP 28 HH2 0.06 0.01 -0.14 -0.04 7.19 7.08 2qc1A1 CYS 29 H 0.29 0.25 0.20 -0.55 8.50 8.70 2qc1A1 CYS 29 HA 0.01 0.05 0.77 -0.75 4.58 4.66 2qc1A1 CYS 29 HB2 0.13 0.03 0.18 -0.04 2.97 3.27 2qc1A1 CYS 29 HB3 0.07 0.07 0.00 -0.04 2.97 3.07 2qc1A1 ASP 30 H 0.04 0.10 0.17 -0.55 8.40 8.17 2qc1A1 ASP 30 HA 0.12 0.26 0.77 -0.75 4.63 5.02 2qc1A1 ASP 30 HB2 0.12 -0.02 0.20 -0.04 2.71 2.96 2qc1A1 ASP 30 HB3 0.21 0.11 -0.00 -0.04 2.70 2.97 2qc1A1 VAL 31 H -0.09 0.20 0.14 -0.55 8.24 7.94 2qc1A1 VAL 31 HA -0.13 0.12 0.37 -0.75 4.13 3.74 2qc1A1 VAL 31 HB -0.22 0.03 0.14 -0.04 2.12 2.03 2qc1A1 VAL 31 HG13 -0.93 0.01 -0.02 -0.04 0.97 -0.01 2qc1A1 VAL 31 HG23 -0.29 0.01 0.06 -0.04 0.95 0.69 2qc1A1 PHE 32 H 0.01 0.05 -0.38 -0.55 8.34 7.47 2qc1A1 PHE 32 HA -0.00 0.24 0.83 -0.75 4.62 4.93 2qc1A1 PHE 32 HB2 -0.02 0.07 0.03 -0.04 3.15 3.18 2qc1A1 PHE 32 HB3 -0.01 -0.03 0.18 -0.04 3.06 3.16 2qc1A1 PHE 32 HD2 -0.00 0.00 -0.00 -0.04 7.28 7.24 2qc1A1 PHE 32 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 2qc1A1 PHE 32 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2qc1A1 CYS 33 H 0.03 0.44 -0.28 -0.55 8.50 8.15 2qc1A1 CYS 33 HA 0.04 0.26 0.19 -0.75 4.58 4.31 2qc1A1 CYS 33 HB2 0.03 0.17 0.13 -0.04 2.97 3.25 2qc1A1 CYS 33 HB3 0.02 0.04 -0.07 -0.04 2.97 2.91 2qc1A1 SER 34 H 0.03 0.14 -0.16 -0.55 8.46 7.91 2qc1A1 SER 34 HA 0.02 0.07 0.32 -0.75 4.49 4.15 2qc1A1 SER 34 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 2qc1A1 SER 34 HB3 0.01 -0.02 0.08 -0.04 3.93 3.97 2qc1A1 SER 35 H 0.07 0.14 -0.40 -0.55 8.46 7.73 2qc1A1 SER 35 HA 0.03 0.24 1.06 -0.75 4.49 5.06 2qc1A1 SER 35 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 2qc1A1 SER 35 HB3 0.05 -0.04 -0.02 -0.04 3.93 3.88 2qc1A1 ARG 36 H 0.07 0.52 0.20 -0.55 8.46 8.70 2qc1A1 ARG 36 HA -0.00 0.14 0.72 -0.75 4.34 4.44 2qc1A1 ARG 36 HB2 0.02 0.06 -0.02 -0.04 1.90 1.92 2qc1A1 ARG 36 HB3 -0.03 -0.02 0.10 -0.04 1.80 1.81 2qc1A1 ARG 36 HG2 -0.07 0.01 -0.02 -0.04 1.67 1.55 2qc1A1 ARG 36 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.60 2qc1A1 ARG 36 HD2 -0.11 -0.04 -0.00 -0.04 3.22 3.02 2qc1A1 ARG 36 HD3 -0.17 0.02 0.00 -0.04 3.22 3.03 2qc1A1 GLY 37 H 0.02 0.35 -0.11 -0.55 8.43 8.14 2qc1A1 GLY 37 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 2qc1A1 GLY 37 HA3 -0.02 0.11 0.53 -0.51 4.01 4.13 2qc1A1 LYS 38 H -0.05 0.08 0.09 -0.55 8.42 7.98 2qc1A1 LYS 38 HA -0.11 -0.03 0.40 -0.75 4.32 3.82 2qc1A1 LYS 38 HB2 -0.10 0.02 0.01 -0.04 1.87 1.76 2qc1A1 LYS 38 HB3 -0.14 0.00 -0.02 -0.04 1.79 1.59 2qc1A1 LYS 38 HG2 0.00 -0.08 -0.26 -0.04 1.46 1.08 2qc1A1 LYS 38 HG3 -0.02 -0.04 -0.03 -0.04 1.46 1.33 2qc1A1 LYS 38 HD2 -0.01 0.04 -0.08 -0.04 1.69 1.60 2qc1A1 LYS 38 HD3 0.04 0.02 -0.25 -0.04 1.68 1.45 2qc1A1 LYS 38 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.88 2qc1A1 LYS 38 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 2qc1A1 VAL 39 H -0.48 0.63 0.40 -0.55 8.24 8.24 2qc1A1 VAL 39 HA -0.34 0.06 0.51 -0.75 4.13 3.61 2qc1A1 VAL 39 HB -2.04 -0.04 0.13 -0.04 2.12 0.13 2qc1A1 VAL 39 HG13 -0.60 0.01 -0.10 -0.04 0.97 0.24 2qc1A1 VAL 39 HG23 -0.29 -0.02 0.05 -0.04 0.95 0.65 2qc1A1 VAL 40 H -0.27 0.16 0.22 -0.55 8.24 7.80 2qc1A1 VAL 40 HA -0.23 0.33 1.12 -0.75 4.13 4.60 2qc1A1 VAL 40 HB -0.14 -0.06 0.15 -0.04 2.12 2.03 2qc1A1 VAL 40 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.61 2qc1A1 VAL 40 HG23 -0.34 0.03 -0.08 -0.04 0.95 0.52 2qc1A1 GLU 41 H 0.02 0.78 0.35 -0.55 8.60 9.20 2qc1A1 GLU 41 HA 0.07 0.12 0.94 -0.75 4.29 4.65 2qc1A1 GLU 41 HB2 0.37 0.00 -0.08 -0.04 2.09 2.34 2qc1A1 GLU 41 HB3 0.46 -0.02 0.11 -0.04 1.99 2.50 2qc1A1 GLU 41 HG2 0.36 -0.01 -0.30 -0.04 2.34 2.35 2qc1A1 GLU 41 HG3 0.21 0.00 0.00 -0.04 2.34 2.51 2qc1A1 LEU 42 H -0.01 0.10 0.22 -0.55 8.37 8.13 2qc1A1 LEU 42 HA -0.30 0.36 1.11 -0.75 4.35 4.77 2qc1A1 LEU 42 HB2 -0.05 -0.25 -0.15 -0.04 1.64 1.16 2qc1A1 LEU 42 HB3 -0.09 0.23 -0.01 -0.04 1.64 1.73 2qc1A1 LEU 42 HG -0.05 -0.15 -0.35 -0.04 1.64 1.06 2qc1A1 LEU 42 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 2qc1A1 LEU 42 HD23 -0.07 0.12 -0.15 -0.04 0.89 0.75 2qc1A1 GLY 43 H -0.83 0.50 0.38 -0.55 8.43 7.94 2qc1A1 GLY 43 HA2 -0.15 0.08 0.56 -0.51 4.01 3.99 2qc1A1 GLY 43 HA3 -0.22 0.01 0.45 -0.51 4.01 3.74 2qc1A1 CYS 44 H 0.06 0.10 0.21 -0.55 8.50 8.33 2qc1A1 CYS 44 HA 0.07 0.31 0.85 -0.75 4.58 5.06 2qc1A1 CYS 44 HB2 0.07 -0.06 0.08 -0.04 2.97 3.02 2qc1A1 CYS 44 HB3 0.06 0.02 0.01 -0.04 2.97 3.02 2qc1A1 ALA 45 H 0.11 0.53 0.23 -0.55 8.40 8.72 2qc1A1 ALA 45 HA 0.08 0.06 0.51 -0.75 4.34 4.23 2qc1A1 ALA 45 HB3 0.07 0.06 -0.24 -0.04 1.41 1.26 2qc1A1 ALA 46 H 0.02 0.15 0.13 -0.55 8.40 8.15 2qc1A1 ALA 46 HA 0.02 0.16 0.80 -0.75 4.34 4.56 2qc1A1 ALA 46 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2qc1A1 THR 47 H -0.01 0.12 0.03 -0.55 8.28 7.87 2qc1A1 THR 47 HA -0.00 0.18 0.73 -0.75 4.39 4.54 2qc1A1 THR 47 HB -0.02 0.05 -0.03 -0.04 4.32 4.28 2qc1A1 THR 47 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 2qc1A1 CYS 48 H -0.01 0.11 0.01 -0.55 8.50 8.06 2qc1A1 CYS 48 HA -0.03 0.07 0.22 -0.75 4.58 4.08 2qc1A1 CYS 48 HB2 -0.00 -0.04 0.07 -0.04 2.97 2.95 2qc1A1 CYS 48 HB3 -0.02 -0.01 -0.02 -0.04 2.97 2.88 2qc1A1 PRO 49 HA -0.14 -0.01 0.46 -0.51 4.44 4.25 2qc1A1 PRO 49 HB2 -0.23 0.08 -0.07 -0.04 2.28 2.02 2qc1A1 PRO 49 HB3 -0.36 0.01 0.04 -0.04 2.02 1.67 2qc1A1 PRO 49 HG2 -0.18 0.01 -0.06 -0.04 2.03 1.75 2qc1A1 PRO 49 HG3 -0.74 0.02 -0.09 -0.04 2.03 1.18 2qc1A1 PRO 49 HD2 -0.11 0.03 0.04 -0.04 3.68 3.60 2qc1A1 PRO 49 HD3 -0.32 0.16 0.02 -0.04 3.65 3.47 2qc1A1 SER 50 H -0.10 0.05 0.12 -0.55 8.46 7.99 2qc1A1 SER 50 HA -0.07 0.04 0.37 -0.75 4.49 4.08 2qc1A1 SER 50 HB2 -0.09 -0.05 0.07 -0.04 3.95 3.83 2qc1A1 SER 50 HB3 -0.08 0.08 -0.02 -0.04 3.93 3.88 2qc1A1 LYS 51 H -0.07 0.11 0.18 -0.55 8.42 8.08 2qc1A1 LYS 51 HA -0.11 0.12 0.77 -0.75 4.32 4.34 2qc1A1 LYS 51 HB2 -0.04 0.03 0.06 -0.04 1.87 1.87 2qc1A1 LYS 51 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.74 2qc1A1 LYS 51 HG2 -0.08 0.22 0.02 -0.04 1.46 1.58 2qc1A1 LYS 51 HG3 -0.04 -0.17 -0.16 -0.04 1.46 1.04 2qc1A1 LYS 51 HD2 -0.03 -0.10 -0.07 -0.04 1.69 1.46 2qc1A1 LYS 51 HD3 -0.01 0.18 0.12 -0.04 1.68 1.92 2qc1A1 LYS 51 HE2 -0.00 -0.13 0.12 -0.04 2.99 2.94 2qc1A1 LYS 51 HE3 -0.02 -0.02 0.06 -0.04 2.99 2.97 2qc1A1 LYS 52 H -0.21 0.08 0.13 -0.55 8.42 7.86 2qc1A1 LYS 52 HA -0.14 0.24 0.83 -0.75 4.32 4.49 2qc1A1 LYS 52 HB2 -0.66 -0.03 0.02 -0.04 1.87 1.16 2qc1A1 LYS 52 HB3 -0.45 -0.07 0.13 -0.04 1.79 1.37 2qc1A1 LYS 52 HG2 -0.18 0.06 -0.06 -0.04 1.46 1.24 2qc1A1 LYS 52 HG3 -0.28 0.04 -0.24 -0.04 1.46 0.94 2qc1A1 LYS 52 HD2 -0.86 -0.02 -0.06 -0.04 1.69 0.71 2qc1A1 LYS 52 HD3 -0.14 -0.00 -0.02 -0.04 1.68 1.48 2qc1A1 LYS 52 HE2 -0.14 0.01 -0.08 -0.04 2.99 2.74 2qc1A1 LYS 52 HE3 -0.27 0.03 -0.09 -0.04 2.99 2.62 2qc1A1 PRO 53 HA 0.01 0.11 0.46 -0.51 4.44 4.51 2qc1A1 PRO 53 HB2 0.12 0.00 0.07 -0.04 2.28 2.44 2qc1A1 PRO 53 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 2qc1A1 PRO 53 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 2qc1A1 PRO 53 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 2qc1A1 PRO 53 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 2qc1A1 PRO 53 HD3 -0.06 0.17 0.26 -0.04 3.65 3.98 2qc1A1 TYR 54 H -0.08 0.05 -0.16 -0.55 8.29 7.54 2qc1A1 TYR 54 HA 0.05 0.28 0.93 -0.75 4.56 5.07 2qc1A1 TYR 54 HB2 0.07 -0.00 0.20 -0.04 3.06 3.29 2qc1A1 TYR 54 HB3 0.02 -0.01 0.02 -0.04 2.98 2.96 2qc1A1 TYR 54 HD2 -0.01 -0.02 0.02 -0.04 7.15 7.10 2qc1A1 TYR 54 HE2 -0.28 0.00 -0.04 -0.04 6.85 6.49 2qc1A1 GLU 55 H -0.16 0.41 -0.46 -0.55 8.60 7.84 2qc1A1 GLU 55 HA 0.09 0.25 0.94 -0.75 4.29 4.81 2qc1A1 GLU 55 HB2 -0.25 -0.61 0.16 -0.04 2.09 1.35 2qc1A1 GLU 55 HB3 -0.12 0.08 -0.01 -0.04 1.99 1.91 2qc1A1 GLU 55 HG2 -0.59 0.11 -0.15 -0.04 2.34 1.67 2qc1A1 GLU 55 HG3 -1.00 -0.13 -0.21 -0.04 2.34 0.96 2qc1A1 GLU 56 H 0.16 0.40 0.27 -0.55 8.60 8.89 2qc1A1 GLU 56 HA 0.04 0.14 0.86 -0.75 4.29 4.58 2qc1A1 GLU 56 HB2 0.08 0.01 -0.03 -0.04 2.09 2.11 2qc1A1 GLU 56 HB3 0.09 -0.03 0.27 -0.04 1.99 2.28 2qc1A1 GLU 56 HG2 0.04 0.03 -0.16 -0.04 2.34 2.21 2qc1A1 GLU 56 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 2qc1A1 VAL 57 H 0.03 0.22 0.13 -0.55 8.24 8.07 2qc1A1 VAL 57 HA 0.10 0.42 1.27 -0.75 4.13 5.16 2qc1A1 VAL 57 HB -0.01 -0.01 0.01 -0.04 2.12 2.08 2qc1A1 VAL 57 HG13 0.03 0.01 -0.24 -0.04 0.97 0.73 2qc1A1 VAL 57 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.66 2qc1A1 THR 58 H 0.10 0.58 0.37 -0.55 8.28 8.78 2qc1A1 THR 58 HA 0.04 0.13 0.97 -0.75 4.39 4.78 2qc1A1 THR 58 HB 0.04 0.03 0.09 -0.04 4.32 4.43 2qc1A1 THR 58 HG23 0.03 0.00 -0.18 -0.04 1.22 1.04 2qc1A1 CYS 59 H 0.04 0.17 0.22 -0.55 8.50 8.38 2qc1A1 CYS 59 HA 0.10 0.33 1.09 -0.75 4.58 5.35 2qc1A1 CYS 59 HB2 0.04 -0.04 0.06 -0.04 2.97 2.99 2qc1A1 CYS 59 HB3 0.06 0.02 0.06 -0.04 2.97 3.07 2qc1A1 CYS 60 H 0.06 0.52 0.39 -0.55 8.50 8.91 2qc1A1 CYS 60 HA 0.03 0.07 0.54 -0.75 4.58 4.47 2qc1A1 CYS 60 HB2 0.02 -0.19 0.17 -0.04 2.97 2.93 2qc1A1 CYS 60 HB3 0.03 0.18 0.00 -0.04 2.97 3.14 2qc1A1 SER 61 H 0.02 0.11 0.18 -0.55 8.46 8.22 2qc1A1 SER 61 HA 0.02 0.31 1.09 -0.75 4.49 5.15 2qc1A1 SER 61 HB2 0.01 -0.04 0.08 -0.04 3.95 3.97 2qc1A1 SER 61 HB3 0.01 0.08 0.23 -0.04 3.93 4.20 2qc1A1 THR 62 H 0.01 0.06 0.06 -0.55 8.28 7.87 2qc1A1 THR 62 HA 0.00 0.21 0.92 -0.75 4.39 4.77 2qc1A1 THR 62 HB 0.01 -0.00 0.02 -0.04 4.32 4.31 2qc1A1 THR 62 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 2qc1A1 ASP 63 H -0.01 0.12 0.15 -0.55 8.40 8.11 2qc1A1 ASP 63 HA -0.03 0.16 0.49 -0.75 4.63 4.51 2qc1A1 ASP 63 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.80 2qc1A1 ASP 63 HB3 -0.04 0.03 -0.02 -0.04 2.70 2.63 2qc1A1 LYS 64 H -0.08 0.96 0.39 -0.55 8.42 9.14 2qc1A1 LYS 64 HA -0.16 -0.08 0.34 -0.75 4.32 3.67 2qc1A1 LYS 64 HB2 -0.04 -0.04 -0.10 -0.04 1.87 1.66 2qc1A1 LYS 64 HB3 -0.09 0.09 0.15 -0.04 1.79 1.90 2qc1A1 LYS 64 HG2 -0.49 -0.03 -0.18 -0.04 1.46 0.72 2qc1A1 LYS 64 HG3 -0.16 -0.07 -0.23 -0.04 1.46 0.96 2qc1A1 LYS 64 HD2 -0.06 -0.06 -0.12 -0.04 1.69 1.40 2qc1A1 LYS 64 HD3 -0.13 0.12 -0.09 -0.04 1.68 1.53 2qc1A1 LYS 64 HE2 -0.17 -0.04 -0.12 -0.04 2.99 2.62 2qc1A1 LYS 64 HE3 -0.09 -0.04 -0.12 -0.04 2.99 2.70 2qc1A1 CYS 65 H 0.02 0.34 -0.19 -0.55 8.50 8.13 2qc1A1 CYS 65 HA 0.05 0.11 0.54 -0.75 4.58 4.53 2qc1A1 CYS 65 HB2 0.03 0.00 0.10 -0.04 2.97 3.06 2qc1A1 CYS 65 HB3 0.02 -0.04 -0.08 -0.04 2.97 2.83 2qc1A1 ASN 66 H 0.14 -0.07 -0.54 -0.55 8.53 7.51 2qc1A1 ASN 66 HA 0.03 0.26 0.70 -0.75 4.76 4.99 2qc1A1 ASN 66 HB2 -0.02 0.12 -0.16 -0.04 2.88 2.78 2qc1A1 ASN 66 HB3 0.02 -0.04 -0.34 -0.04 2.79 2.39 2qc1A1 ASN 66 HD21 -0.08 0.30 0.21 -0.04 7.03 7.41 2qc1A1 ASN 66 HD22 -0.20 0.40 0.32 -0.04 7.74 8.22 2qc1A1 PRO 67 HA -0.59 -0.03 0.41 -0.51 4.44 3.72 2qc1A1 PRO 67 HB2 -0.18 0.05 -0.16 -0.04 2.28 1.95 2qc1A1 PRO 67 HB3 -0.19 0.03 -0.10 -0.04 2.02 1.72 2qc1A1 PRO 67 HG2 -0.03 0.13 -0.24 -0.04 2.03 1.85 2qc1A1 PRO 67 HG3 0.01 -0.00 -0.39 -0.04 2.03 1.60 2qc1A1 PRO 67 HD2 0.02 0.20 -0.31 -0.04 3.68 3.55 2qc1A1 PRO 67 HD3 0.10 0.10 -0.25 -0.04 3.65 3.56 2qc1A1 HIS 68 H -0.16 0.04 0.06 -0.55 8.41 7.81 2qc1A1 HIS 68 HA -0.10 0.10 0.38 -0.75 4.63 4.26 2qc1A1 HIS 68 HB2 -0.12 0.01 0.10 -0.04 3.26 3.22 2qc1A1 HIS 68 HB3 -0.12 -0.04 0.05 -0.04 3.20 3.05 2qc1A1 HIS 68 HD2 -0.07 0.00 0.04 -0.04 6.97 6.89 2qc1A1 HIS 68 HE1 -0.05 0.05 -0.02 -0.04 7.75 7.69 2qc1A1 PRO 69 HA -0.06 0.16 0.30 -0.51 4.44 4.33 2qc1A1 PRO 69 HB2 -0.08 0.01 -0.02 -0.04 2.28 2.15 2qc1A1 PRO 69 HB3 -0.12 0.03 0.08 -0.04 2.02 1.97 2qc1A1 PRO 69 HG2 -0.37 -0.00 0.01 -0.04 2.03 1.62 2qc1A1 PRO 69 HG3 -0.30 0.06 0.02 -0.04 2.03 1.77 2qc1A1 PRO 69 HD2 -1.34 0.02 0.18 -0.04 3.68 2.50 2qc1A1 PRO 69 HD3 -0.35 0.16 0.15 -0.04 3.65 3.57 2qc1A1 LYS 70 H 0.48 -0.01 -0.55 -0.55 8.42 7.78 2qc1A1 LYS 70 HA 0.05 0.19 0.70 -0.75 4.32 4.50 2qc1A1 LYS 70 HB2 0.22 -0.05 -0.01 -0.04 1.87 2.00 2qc1A1 LYS 70 HB3 0.03 -0.01 0.08 -0.04 1.79 1.84 2qc1A1 LYS 70 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 2qc1A1 LYS 70 HG3 0.10 -0.02 -0.09 -0.04 1.46 1.41 2qc1A1 LYS 70 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 2qc1A1 LYS 70 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2qc1A1 LYS 70 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2qc1A1 LYS 70 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2qc1A1 GLN 71 H 0.04 0.72 -0.27 -0.55 8.47 8.42 2qc1A1 GLN 71 HA -0.00 0.14 0.94 -0.75 4.36 4.68 2qc1A1 GLN 71 HB2 -0.06 -0.03 -0.03 -0.04 2.15 1.98 2qc1A1 GLN 71 HB3 -0.03 0.03 0.04 -0.04 2.02 2.01 2qc1A1 GLN 71 HG2 -0.04 0.13 -0.25 -0.04 2.40 2.19 2qc1A1 GLN 71 HG3 -0.05 -0.13 -0.28 -0.04 2.39 1.89 2qc1A1 GLN 71 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.82 2qc1A1 GLN 71 HE22 -0.08 0.02 -0.05 -0.04 7.69 7.54 2qc1A1 ARG 72 H -0.00 0.05 0.09 -0.55 8.46 8.04 2qc1A1 ARG 72 HA 0.01 0.10 0.43 -0.75 4.34 4.12 2qc1A1 ARG 72 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 2qc1A1 ARG 72 HB3 0.02 0.13 0.02 -0.04 1.80 1.92 2qc1A1 ARG 72 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2qc1A1 ARG 72 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 2qc1A1 ARG 72 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 2qc1A1 ARG 72 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 2qc1A1 PRO 73 HA 0.10 0.16 0.55 -0.51 4.44 4.74 2qc1A1 PRO 73 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 2qc1A1 PRO 73 HB3 0.04 0.07 0.04 -0.04 2.02 2.13 2qc1A1 PRO 73 HG2 0.02 -0.03 0.00 -0.04 2.03 1.98 2qc1A1 PRO 73 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 2qc1A1 PRO 73 HD2 0.01 -0.00 0.20 -0.04 3.68 3.86 2qc1A1 PRO 73 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 2qc1A1 GLY 74 H 0.09 0.68 0.12 -0.55 8.43 8.78 2qc1A1 GLY 74 HA2 0.02 0.20 0.12 -0.51 4.01 3.85 2qc1A1 GLY 74 HA3 0.03 0.14 0.55 -0.51 4.01 4.21