============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 -9.499 -2.853 -0.801 -99.200 -91.000 HIS 20 0.900 -19.057 6.879 2.392 -99.200 -91.000 PHE 21 1.000 -13.002 9.085 -6.034 -99.200 -91.000 TYR 26 0.840 -7.153 14.882 -5.707 -99.200 -91.000 TRP 49 1.040 -10.031 1.978 -3.729 -99.200 -91.000 TRP6 49 1.020 -11.371 3.963 -3.710 -99.200 -91.000 PHE 50 1.000 -9.530 8.120 -1.716 -99.200 -91.000 HIS 57 0.900 -10.140 5.691 -12.492 -99.200 -91.000 HIS 64 0.900 -8.170 2.182 -24.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zq3P1 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 1zq3P1 GLY 1 HA3 -0.00 -0.08 0.20 -0.51 4.01 3.62 1zq3P1 PRO 2 HA -0.00 0.11 0.39 -0.51 4.44 4.44 1zq3P1 PRO 2 HB2 0.00 -0.00 0.00 -0.04 2.28 2.24 1zq3P1 PRO 2 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1zq3P1 PRO 2 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1zq3P1 PRO 2 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1zq3P1 PRO 2 HD2 0.00 0.03 0.11 -0.04 3.68 3.79 1zq3P1 PRO 2 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 1zq3P1 ARG 3 H -0.00 0.04 -0.40 -0.55 8.46 7.54 1zq3P1 ARG 3 HA -0.00 0.12 0.40 -0.75 4.34 4.11 1zq3P1 ARG 3 HB2 0.00 0.11 -0.21 -0.04 1.90 1.76 1zq3P1 ARG 3 HB3 0.00 -0.07 0.07 -0.04 1.80 1.76 1zq3P1 ARG 3 HG2 -0.00 0.05 0.08 -0.04 1.67 1.75 1zq3P1 ARG 3 HG3 0.00 -0.05 0.01 -0.04 1.67 1.60 1zq3P1 ARG 3 HD2 0.00 -0.12 -0.05 -0.04 3.22 3.01 1zq3P1 ARG 3 HD3 -0.00 0.28 -0.25 -0.04 3.22 3.21 1zq3P1 ARG 4 H -0.00 0.21 -0.05 -0.55 8.46 8.07 1zq3P1 ARG 4 HA -0.01 0.01 0.51 -0.75 4.34 4.09 1zq3P1 ARG 4 HB2 -0.02 -0.06 0.13 -0.04 1.90 1.91 1zq3P1 ARG 4 HB3 -0.01 0.05 0.10 -0.04 1.80 1.90 1zq3P1 ARG 4 HG2 -0.01 0.06 0.04 -0.04 1.67 1.72 1zq3P1 ARG 4 HG3 -0.01 0.03 -0.17 -0.04 1.67 1.48 1zq3P1 ARG 4 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1zq3P1 ARG 4 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.20 1zq3P1 THR 5 H -0.02 0.12 0.14 -0.55 8.28 7.97 1zq3P1 THR 5 HA -0.04 0.02 0.34 -0.75 4.39 3.96 1zq3P1 THR 5 HB -0.03 0.11 0.24 -0.04 4.32 4.60 1zq3P1 THR 5 HG23 -0.06 -0.00 0.08 -0.04 1.22 1.20 1zq3P1 ARG 6 H -0.00 0.04 -0.26 -0.55 8.46 7.68 1zq3P1 ARG 6 HA 0.01 0.16 0.42 -0.75 4.34 4.18 1zq3P1 ARG 6 HB2 0.01 -0.01 0.14 -0.04 1.90 2.01 1zq3P1 ARG 6 HB3 0.01 0.21 0.06 -0.04 1.80 2.03 1zq3P1 ARG 6 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.55 1zq3P1 ARG 6 HG3 0.03 -0.05 -0.20 -0.04 1.67 1.41 1zq3P1 ARG 6 HD2 0.03 -0.12 -0.05 -0.04 3.22 3.03 1zq3P1 ARG 6 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 1zq3P1 THR 7 H -0.00 0.26 -1.01 -0.55 8.28 6.98 1zq3P1 THR 7 HA 0.04 0.11 0.46 -0.75 4.39 4.24 1zq3P1 THR 7 HB 0.05 -0.10 -0.17 -0.04 4.32 4.07 1zq3P1 THR 7 HG23 0.21 -0.00 -0.16 -0.04 1.22 1.23 1zq3P1 THR 8 H 0.08 0.24 0.06 -0.55 8.28 8.11 1zq3P1 THR 8 HA -0.02 0.04 0.46 -0.75 4.39 4.11 1zq3P1 THR 8 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 1zq3P1 THR 8 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 1zq3P1 PHE 9 H 0.10 0.13 0.06 -0.55 8.34 8.07 1zq3P1 PHE 9 HA -0.03 0.02 0.61 -0.75 4.62 4.47 1zq3P1 PHE 9 HB2 -0.01 0.05 -0.02 -0.04 3.15 3.13 1zq3P1 PHE 9 HB3 -0.05 -0.00 0.08 -0.04 3.06 3.04 1zq3P1 PHE 9 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.11 1zq3P1 PHE 9 HE2 0.12 0.00 -0.09 -0.04 7.38 7.38 1zq3P1 PHE 9 HZ 0.15 0.06 -0.10 -0.04 7.32 7.38 1zq3P1 THR 10 H 0.02 0.13 0.27 -0.55 8.28 8.16 1zq3P1 THR 10 HA 0.04 0.22 0.51 -0.75 4.39 4.41 1zq3P1 THR 10 HB 0.00 0.04 0.17 -0.04 4.32 4.49 1zq3P1 THR 10 HG23 0.02 0.06 -0.14 -0.04 1.22 1.13 1zq3P1 SER 11 H -0.00 0.24 0.15 -0.55 8.46 8.31 1zq3P1 SER 11 HA -0.03 0.09 0.45 -0.75 4.49 4.25 1zq3P1 SER 11 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 1zq3P1 SER 11 HB3 -0.02 0.08 0.06 -0.04 3.93 4.01 1zq3P1 SER 12 H -0.05 0.11 -0.17 -0.55 8.46 7.81 1zq3P1 SER 12 HA -0.07 0.13 0.39 -0.75 4.49 4.19 1zq3P1 SER 12 HB2 -0.06 0.01 0.07 -0.04 3.95 3.92 1zq3P1 SER 12 HB3 -0.05 0.11 0.05 -0.04 3.93 3.99 1zq3P1 GLN 13 H -0.15 0.10 -0.06 -0.55 8.47 7.82 1zq3P1 GLN 13 HA -0.29 0.13 0.66 -0.75 4.36 4.10 1zq3P1 GLN 13 HB2 -0.51 -0.04 0.20 -0.04 2.15 1.76 1zq3P1 GLN 13 HB3 -0.73 0.02 0.07 -0.04 2.02 1.34 1zq3P1 GLN 13 HG2 -0.12 -0.09 0.14 -0.04 2.40 2.29 1zq3P1 GLN 13 HG3 -0.20 0.05 0.03 -0.04 2.39 2.23 1zq3P1 GLN 13 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.78 1zq3P1 GLN 13 HE22 -0.07 0.67 0.09 -0.04 7.69 8.34 1zq3P1 ILE 14 H -0.25 0.46 -0.06 -0.55 8.25 7.86 1zq3P1 ILE 14 HA -0.54 0.03 0.46 -0.75 4.18 3.38 1zq3P1 ILE 14 HB -0.09 0.05 0.10 -0.04 1.89 1.92 1zq3P1 ILE 14 HG12 0.01 0.02 -0.02 -0.04 1.49 1.46 1zq3P1 ILE 14 HG13 -0.18 -0.07 0.00 -0.04 1.21 0.92 1zq3P1 ILE 14 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1zq3P1 ILE 14 HD13 0.10 0.00 -0.12 -0.04 0.88 0.82 1zq3P1 ALA 15 H -0.17 0.15 -0.54 -0.55 8.40 7.29 1zq3P1 ALA 15 HA -0.09 0.04 0.35 -0.75 4.34 3.88 1zq3P1 ALA 15 HB3 -0.07 -0.00 0.13 -0.04 1.41 1.43 1zq3P1 GLU 16 H -0.16 0.48 -0.04 -0.55 8.60 8.34 1zq3P1 GLU 16 HA -0.03 0.04 0.48 -0.75 4.29 4.02 1zq3P1 GLU 16 HB2 -0.18 0.09 0.29 -0.04 2.09 2.26 1zq3P1 GLU 16 HB3 -0.03 -0.06 -0.05 -0.04 1.99 1.82 1zq3P1 GLU 16 HG2 -0.07 0.09 0.04 -0.04 2.34 2.35 1zq3P1 GLU 16 HG3 -0.03 -0.04 -0.19 -0.04 2.34 2.03 1zq3P1 LEU 17 H -0.43 0.70 -0.02 -0.55 8.37 8.07 1zq3P1 LEU 17 HA -0.37 -0.03 0.25 -0.75 4.35 3.45 1zq3P1 LEU 17 HB2 -1.31 0.12 0.12 -0.04 1.64 0.53 1zq3P1 LEU 17 HB3 -3.32 -0.02 -0.08 -0.04 1.64 -1.82 1zq3P1 LEU 17 HG -0.50 -0.01 0.04 -0.04 1.64 1.13 1zq3P1 LEU 17 HD13 -0.93 -0.04 -0.13 -0.04 0.93 -0.21 1zq3P1 LEU 17 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1zq3P1 GLU 18 H -0.44 0.48 -0.08 -0.55 8.60 8.01 1zq3P1 GLU 18 HA 0.34 0.02 0.55 -0.75 4.29 4.44 1zq3P1 GLU 18 HB2 -0.03 0.19 0.15 -0.04 2.09 2.35 1zq3P1 GLU 18 HB3 0.11 -0.03 -0.01 -0.04 1.99 2.02 1zq3P1 GLU 18 HG2 0.23 -0.05 0.05 -0.04 2.34 2.53 1zq3P1 GLU 18 HG3 0.07 0.05 0.10 -0.04 2.34 2.52 1zq3P1 GLN 19 H -0.09 0.40 -0.24 -0.55 8.47 8.00 1zq3P1 GLN 19 HA -0.02 0.03 0.38 -0.75 4.36 3.99 1zq3P1 GLN 19 HB2 -0.28 0.15 0.20 -0.04 2.15 2.18 1zq3P1 GLN 19 HB3 -0.34 -0.06 -0.05 -0.04 2.02 1.53 1zq3P1 GLN 19 HG2 -0.07 -0.01 0.07 -0.04 2.40 2.36 1zq3P1 GLN 19 HG3 -0.11 -0.03 0.04 -0.04 2.39 2.25 1zq3P1 GLN 19 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 1zq3P1 GLN 19 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 1zq3P1 HIS 20 H -0.04 0.62 -0.04 -0.55 8.41 8.41 1zq3P1 HIS 20 HA 0.06 0.10 0.78 -0.75 4.63 4.82 1zq3P1 HIS 20 HB2 0.07 0.03 0.09 -0.04 3.26 3.41 1zq3P1 HIS 20 HB3 0.08 -0.05 0.08 -0.04 3.20 3.26 1zq3P1 HIS 20 HD2 -0.04 -0.02 -0.01 -0.04 6.97 6.86 1zq3P1 HIS 20 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 1zq3P1 PHE 21 H 0.35 0.42 -0.16 -0.55 8.34 8.40 1zq3P1 PHE 21 HA 0.39 0.10 0.24 -0.75 4.62 4.59 1zq3P1 PHE 21 HB2 0.13 -0.05 0.10 -0.04 3.15 3.29 1zq3P1 PHE 21 HB3 0.19 0.09 0.29 -0.04 3.06 3.59 1zq3P1 PHE 21 HD2 -0.30 0.08 0.01 -0.04 7.28 7.03 1zq3P1 PHE 21 HE2 -0.08 0.08 0.03 -0.04 7.38 7.36 1zq3P1 PHE 21 HZ -0.05 -0.02 -0.01 -0.04 7.32 7.20 1zq3P1 LEU 22 H 0.13 0.49 -0.26 -0.55 8.37 8.18 1zq3P1 LEU 22 HA -0.34 -0.02 0.14 -0.75 4.35 3.38 1zq3P1 LEU 22 HB2 -0.01 0.14 0.04 -0.04 1.64 1.77 1zq3P1 LEU 22 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.49 1zq3P1 LEU 22 HG 0.11 0.21 0.07 -0.04 1.64 1.99 1zq3P1 LEU 22 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1zq3P1 LEU 22 HD23 0.15 -0.04 -0.02 -0.04 0.89 0.95 1zq3P1 GLN 23 H 0.01 0.33 -0.46 -0.55 8.47 7.81 1zq3P1 GLN 23 HA -0.01 0.02 0.53 -0.75 4.36 4.16 1zq3P1 GLN 23 HB2 0.09 0.15 0.10 -0.04 2.15 2.44 1zq3P1 GLN 23 HB3 0.04 -0.08 0.14 -0.04 2.02 2.08 1zq3P1 GLN 23 HG2 0.05 0.15 0.10 -0.04 2.40 2.66 1zq3P1 GLN 23 HG3 0.08 -0.06 0.05 -0.04 2.39 2.42 1zq3P1 GLN 23 HE21 -0.01 0.14 -0.01 -0.04 6.97 7.05 1zq3P1 GLN 23 HE22 -0.01 -0.04 -0.07 -0.04 7.69 7.54 1zq3P1 GLY 24 H 0.01 0.48 -0.36 -0.55 8.43 8.01 1zq3P1 GLY 24 HA2 0.05 -0.00 0.57 -0.51 4.01 4.12 1zq3P1 GLY 24 HA3 0.10 -0.07 0.38 -0.51 4.01 3.91 1zq3P1 ARG 25 H 0.05 0.10 0.07 -0.55 8.46 8.13 1zq3P1 ARG 25 HA -0.40 0.07 0.39 -0.75 4.34 3.65 1zq3P1 ARG 25 HB2 0.11 -0.04 0.07 -0.04 1.90 2.00 1zq3P1 ARG 25 HB3 -0.03 -0.04 0.11 -0.04 1.80 1.80 1zq3P1 ARG 25 HG2 -0.26 -0.05 -0.00 -0.04 1.67 1.32 1zq3P1 ARG 25 HG3 -1.64 -0.01 -0.12 -0.04 1.67 -0.13 1zq3P1 ARG 25 HD2 -0.28 0.09 0.04 -0.04 3.22 3.02 1zq3P1 ARG 25 HD3 -0.28 0.04 -0.15 -0.04 3.22 2.79 1zq3P1 TYR 26 H 0.37 0.06 -0.44 -0.55 8.29 7.72 1zq3P1 TYR 26 HA 0.26 0.14 0.71 -0.75 4.56 4.91 1zq3P1 TYR 26 HB2 0.06 -0.03 -0.03 -0.04 3.06 3.02 1zq3P1 TYR 26 HB3 0.06 0.02 0.02 -0.04 2.98 3.03 1zq3P1 TYR 26 HD2 0.07 -0.08 -0.14 -0.04 7.15 6.95 1zq3P1 TYR 26 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.81 1zq3P1 LEU 27 H -0.02 0.16 0.12 -0.55 8.37 8.08 1zq3P1 LEU 27 HA -0.20 0.07 0.81 -0.75 4.35 4.27 1zq3P1 LEU 27 HB2 -0.23 0.01 0.07 -0.04 1.64 1.45 1zq3P1 LEU 27 HB3 -0.19 -0.03 -0.08 -0.04 1.64 1.29 1zq3P1 LEU 27 HG -1.78 0.08 -0.14 -0.04 1.64 -0.24 1zq3P1 LEU 27 HD13 -0.32 -0.02 -0.24 -0.04 0.93 0.31 1zq3P1 LEU 27 HD23 -0.35 -0.02 -0.10 -0.04 0.89 0.38 1zq3P1 THR 28 H -0.07 0.20 0.27 -0.55 8.28 8.13 1zq3P1 THR 28 HA -0.01 0.17 0.54 -0.75 4.39 4.33 1zq3P1 THR 28 HB -0.00 -0.04 0.13 -0.04 4.32 4.36 1zq3P1 THR 28 HG23 0.02 0.06 -0.16 -0.04 1.22 1.09 1zq3P1 ALA 29 H -0.01 0.22 0.14 -0.55 8.40 8.21 1zq3P1 ALA 29 HA -0.01 0.03 0.40 -0.75 4.34 4.00 1zq3P1 ALA 29 HB3 -0.00 0.04 0.14 -0.04 1.41 1.55 1zq3P1 PRO 30 HA -0.00 0.08 0.31 -0.51 4.44 4.31 1zq3P1 PRO 30 HB2 0.00 0.11 -0.04 -0.04 2.28 2.31 1zq3P1 PRO 30 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1zq3P1 PRO 30 HG2 0.00 -0.00 0.02 -0.04 2.03 2.00 1zq3P1 PRO 30 HG3 0.00 0.11 0.04 -0.04 2.03 2.14 1zq3P1 PRO 30 HD2 -0.00 -0.06 0.09 -0.04 3.68 3.66 1zq3P1 PRO 30 HD3 -0.00 0.18 0.10 -0.04 3.65 3.89 1zq3P1 ARG 31 H -0.01 0.17 -0.30 -0.55 8.46 7.77 1zq3P1 ARG 31 HA 0.03 0.12 0.40 -0.75 4.34 4.13 1zq3P1 ARG 31 HB2 -0.04 -0.24 0.27 -0.04 1.90 1.85 1zq3P1 ARG 31 HB3 -0.02 0.09 0.02 -0.04 1.80 1.86 1zq3P1 ARG 31 HG2 0.04 0.20 0.13 -0.04 1.67 2.00 1zq3P1 ARG 31 HG3 0.09 0.12 0.05 -0.04 1.67 1.89 1zq3P1 ARG 31 HD2 0.03 -0.04 -0.12 -0.04 3.22 3.05 1zq3P1 ARG 31 HD3 0.02 -0.14 -0.01 -0.04 3.22 3.05 1zq3P1 LEU 32 H -0.05 0.51 0.05 -0.55 8.37 8.34 1zq3P1 LEU 32 HA -0.01 -0.01 0.36 -0.75 4.35 3.93 1zq3P1 LEU 32 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.57 1zq3P1 LEU 32 HB3 -0.02 0.18 0.18 -0.04 1.64 1.93 1zq3P1 LEU 32 HG 0.01 -0.08 0.12 -0.04 1.64 1.65 1zq3P1 LEU 32 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 1zq3P1 LEU 32 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1zq3P1 ALA 33 H -0.01 0.80 0.08 -0.55 8.40 8.73 1zq3P1 ALA 33 HA -0.01 -0.04 0.36 -0.75 4.34 3.90 1zq3P1 ALA 33 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1zq3P1 ASP 34 H -0.01 0.45 -0.11 -0.55 8.40 8.18 1zq3P1 ASP 34 HA -0.05 0.02 0.61 -0.75 4.63 4.44 1zq3P1 ASP 34 HB2 -0.02 0.06 0.19 -0.04 2.71 2.90 1zq3P1 ASP 34 HB3 -0.02 0.11 0.23 -0.04 2.70 2.98 1zq3P1 LEU 35 H -0.01 0.60 -0.03 -0.55 8.37 8.38 1zq3P1 LEU 35 HA -0.11 0.06 0.49 -0.75 4.35 4.04 1zq3P1 LEU 35 HB2 0.09 0.23 0.11 -0.04 1.64 2.03 1zq3P1 LEU 35 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.59 1zq3P1 LEU 35 HG 0.03 -0.07 -0.05 -0.04 1.64 1.51 1zq3P1 LEU 35 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 1zq3P1 LEU 35 HD23 0.33 0.02 -0.04 -0.04 0.89 1.16 1zq3P1 SER 36 H -0.01 0.49 -0.17 -0.55 8.46 8.22 1zq3P1 SER 36 HA -0.00 0.02 0.46 -0.75 4.49 4.22 1zq3P1 SER 36 HB2 0.02 -0.15 -0.10 -0.04 3.95 3.68 1zq3P1 SER 36 HB3 0.00 0.13 0.18 -0.04 3.93 4.20 1zq3P1 ALA 37 H -0.03 0.53 -0.09 -0.55 8.40 8.27 1zq3P1 ALA 37 HA -0.02 0.05 0.74 -0.75 4.34 4.36 1zq3P1 ALA 37 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1zq3P1 LYS 38 H -0.08 0.32 -0.18 -0.55 8.42 7.92 1zq3P1 LYS 38 HA -0.05 0.13 0.52 -0.75 4.32 4.16 1zq3P1 LYS 38 HB2 -0.22 0.01 0.14 -0.04 1.87 1.75 1zq3P1 LYS 38 HB3 -0.09 -0.03 0.00 -0.04 1.79 1.63 1zq3P1 LYS 38 HG2 -0.08 -0.00 -0.01 -0.04 1.46 1.32 1zq3P1 LYS 38 HG3 -0.13 0.06 0.02 -0.04 1.46 1.37 1zq3P1 LYS 38 HD2 -0.41 -0.02 -0.02 -0.04 1.69 1.20 1zq3P1 LYS 38 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.46 1zq3P1 LYS 38 HE2 -0.22 0.02 0.00 -0.04 2.99 2.75 1zq3P1 LYS 38 HE3 -0.61 -0.00 -0.12 -0.04 2.99 2.21 1zq3P1 LEU 39 H -0.07 0.62 0.11 -0.55 8.37 8.48 1zq3P1 LEU 39 HA -0.08 0.02 0.51 -0.75 4.35 4.04 1zq3P1 LEU 39 HB2 -0.07 0.06 0.11 -0.04 1.64 1.70 1zq3P1 LEU 39 HB3 -0.11 -0.06 -0.06 -0.04 1.64 1.36 1zq3P1 LEU 39 HG -0.12 -0.01 0.04 -0.04 1.64 1.52 1zq3P1 LEU 39 HD13 -0.10 -0.04 -0.13 -0.04 0.93 0.61 1zq3P1 LEU 39 HD23 -0.31 0.03 0.12 -0.04 0.89 0.69 1zq3P1 ALA 40 H -0.04 0.11 -0.54 -0.55 8.40 7.38 1zq3P1 ALA 40 HA -0.02 0.18 0.27 -0.75 4.34 4.02 1zq3P1 ALA 40 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1zq3P1 LEU 41 H -0.01 0.39 0.13 -0.55 8.37 8.34 1zq3P1 LEU 41 HA 0.03 0.07 0.63 -0.75 4.35 4.33 1zq3P1 LEU 41 HB2 0.01 -0.02 -0.14 -0.04 1.64 1.45 1zq3P1 LEU 41 HB3 0.08 -0.07 -0.08 -0.04 1.64 1.52 1zq3P1 LEU 41 HG -0.05 0.05 -0.29 -0.04 1.64 1.30 1zq3P1 LEU 41 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1zq3P1 LEU 41 HD23 0.06 0.06 -0.09 -0.04 0.89 0.88 1zq3P1 GLY 42 H 0.04 0.16 0.10 -0.55 8.43 8.19 1zq3P1 GLY 42 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 1zq3P1 GLY 42 HA3 0.04 -0.00 0.23 -0.51 4.01 3.77 1zq3P1 THR 43 H 0.02 0.22 0.17 -0.55 8.28 8.14 1zq3P1 THR 43 HA 0.03 0.13 0.18 -0.75 4.39 3.98 1zq3P1 THR 43 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 1zq3P1 THR 43 HG23 0.01 0.07 -0.13 -0.04 1.22 1.13 1zq3P1 ALA 44 H 0.04 0.09 -0.20 -0.55 8.40 7.78 1zq3P1 ALA 44 HA 0.05 0.10 0.48 -0.75 4.34 4.21 1zq3P1 ALA 44 HB3 0.04 0.03 0.00 -0.04 1.41 1.44 1zq3P1 GLN 45 H 0.09 0.17 -0.16 -0.55 8.47 8.02 1zq3P1 GLN 45 HA 0.16 0.08 0.65 -0.75 4.36 4.49 1zq3P1 GLN 45 HB2 0.16 0.18 0.02 -0.04 2.15 2.47 1zq3P1 GLN 45 HB3 0.35 0.01 -0.08 -0.04 2.02 2.26 1zq3P1 GLN 45 HG2 0.18 0.02 -0.07 -0.04 2.40 2.49 1zq3P1 GLN 45 HG3 0.12 0.01 -0.05 -0.04 2.39 2.43 1zq3P1 GLN 45 HE21 0.08 -0.05 0.01 -0.04 6.97 6.97 1zq3P1 GLN 45 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 1zq3P1 VAL 46 H 0.14 0.30 -0.39 -0.55 8.24 7.74 1zq3P1 VAL 46 HA 0.37 0.04 0.08 -0.75 4.13 3.86 1zq3P1 VAL 46 HB 0.09 0.02 0.12 -0.04 2.12 2.31 1zq3P1 VAL 46 HG13 0.31 0.01 -0.09 -0.04 0.97 1.16 1zq3P1 VAL 46 HG23 0.08 0.04 -0.11 -0.04 0.95 0.92 1zq3P1 LYS 47 H 0.09 0.32 -0.04 -0.55 8.42 8.24 1zq3P1 LYS 47 HA 0.03 -0.00 0.41 -0.75 4.32 4.01 1zq3P1 LYS 47 HB2 0.05 0.10 0.17 -0.04 1.87 2.14 1zq3P1 LYS 47 HB3 0.05 0.05 -0.00 -0.04 1.79 1.84 1zq3P1 LYS 47 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1zq3P1 LYS 47 HG3 -0.04 -0.06 0.03 -0.04 1.46 1.35 1zq3P1 LYS 47 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1zq3P1 LYS 47 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1zq3P1 LYS 47 HE2 0.02 0.11 -0.02 -0.04 2.99 3.07 1zq3P1 LYS 47 HE3 0.02 0.02 0.02 -0.04 2.99 3.02 1zq3P1 ILE 48 H 0.14 0.46 -0.26 -0.55 8.25 8.03 1zq3P1 ILE 48 HA 0.07 -0.01 0.32 -0.75 4.18 3.81 1zq3P1 ILE 48 HB 0.12 0.07 0.13 -0.04 1.89 2.17 1zq3P1 ILE 48 HG12 0.04 -0.03 0.01 -0.04 1.49 1.47 1zq3P1 ILE 48 HG13 0.06 0.06 0.07 -0.04 1.21 1.36 1zq3P1 ILE 48 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1zq3P1 ILE 48 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.75 1zq3P1 TRP 49 H 0.43 0.63 -0.17 -0.55 7.97 8.32 1zq3P1 TRP 49 HA 0.12 0.04 0.83 -0.75 4.62 4.85 1zq3P1 TRP 49 HB2 0.47 -0.04 0.03 -0.04 3.23 3.65 1zq3P1 TRP 49 HB3 0.24 0.14 0.12 -0.04 3.23 3.69 1zq3P1 TRP 49 HD1 0.22 -0.01 -0.01 -0.04 7.22 7.39 1zq3P1 TRP 49 HE1 -0.08 0.01 -0.06 -0.04 10.20 10.03 1zq3P1 TRP 49 HE3 0.16 0.06 -0.10 -0.04 7.59 7.66 1zq3P1 TRP 49 HZ2 -0.36 0.02 -0.08 -0.04 7.44 6.98 1zq3P1 TRP 49 HZ3 -1.11 0.06 -0.09 -0.04 7.13 5.95 1zq3P1 TRP 49 HH2 -0.64 0.05 -0.22 -0.04 7.19 6.35 1zq3P1 PHE 50 H 0.49 0.59 0.03 -0.55 8.34 8.90 1zq3P1 PHE 50 HA -0.93 0.03 0.37 -0.75 4.62 3.33 1zq3P1 PHE 50 HB2 -0.01 0.04 0.15 -0.04 3.15 3.30 1zq3P1 PHE 50 HB3 -0.15 0.00 0.01 -0.04 3.06 2.89 1zq3P1 PHE 50 HD2 0.25 0.12 -0.08 -0.04 7.28 7.52 1zq3P1 PHE 50 HE2 0.39 0.05 -0.19 -0.04 7.38 7.58 1zq3P1 PHE 50 HZ 0.41 0.07 -0.11 -0.04 7.32 7.65 1zq3P1 LYS 51 H 0.03 0.52 -0.14 -0.55 8.42 8.27 1zq3P1 LYS 51 HA -0.07 0.01 0.49 -0.75 4.32 4.00 1zq3P1 LYS 51 HB2 -0.01 0.07 0.14 -0.04 1.87 2.04 1zq3P1 LYS 51 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.68 1zq3P1 LYS 51 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1zq3P1 LYS 51 HG3 0.03 0.04 0.05 -0.04 1.46 1.54 1zq3P1 LYS 51 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1zq3P1 LYS 51 HD3 0.02 -0.05 -0.09 -0.04 1.68 1.52 1zq3P1 LYS 51 HE2 0.02 -0.04 -0.11 -0.04 2.99 2.82 1zq3P1 LYS 51 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1zq3P1 ASN 52 H -0.09 0.49 -0.08 -0.55 8.53 8.29 1zq3P1 ASN 52 HA -0.12 -0.04 0.51 -0.75 4.76 4.36 1zq3P1 ASN 52 HB2 -0.05 0.20 0.30 -0.04 2.88 3.29 1zq3P1 ASN 52 HB3 -0.08 -0.06 -0.05 -0.04 2.79 2.56 1zq3P1 ASN 52 HD21 0.01 0.19 0.05 -0.04 7.03 7.24 1zq3P1 ASN 52 HD22 -0.03 -0.07 0.03 -0.04 7.74 7.62 1zq3P1 ARG 53 H -0.66 0.62 -0.22 -0.55 8.46 7.65 1zq3P1 ARG 53 HA -0.57 -0.01 0.53 -0.75 4.34 3.53 1zq3P1 ARG 53 HB2 -1.42 -0.01 0.07 -0.04 1.90 0.50 1zq3P1 ARG 53 HB3 -1.24 0.08 0.14 -0.04 1.80 0.74 1zq3P1 ARG 53 HG2 -0.80 -0.02 -0.21 -0.04 1.67 0.60 1zq3P1 ARG 53 HG3 -0.87 -0.05 -0.01 -0.04 1.67 0.71 1zq3P1 ARG 53 HD2 -1.29 -0.04 -0.04 -0.04 3.22 1.82 1zq3P1 ARG 53 HD3 -1.56 0.04 -0.01 -0.04 3.22 1.64 1zq3P1 ARG 54 H -0.36 0.58 0.07 -0.55 8.46 8.19 1zq3P1 ARG 54 HA -0.10 -0.01 0.41 -0.75 4.34 3.89 1zq3P1 ARG 54 HB2 -0.14 0.16 0.25 -0.04 1.90 2.13 1zq3P1 ARG 54 HB3 -0.06 -0.04 0.03 -0.04 1.80 1.69 1zq3P1 ARG 54 HG2 -0.04 -0.04 0.08 -0.04 1.67 1.64 1zq3P1 ARG 54 HG3 -0.16 0.00 0.10 -0.04 1.67 1.57 1zq3P1 ARG 54 HD2 -0.10 0.03 0.06 -0.04 3.22 3.17 1zq3P1 ARG 54 HD3 -0.05 -0.05 0.04 -0.04 3.22 3.12 1zq3P1 ARG 55 H -0.14 0.51 -0.16 -0.55 8.46 8.11 1zq3P1 ARG 55 HA -0.05 -0.03 0.39 -0.75 4.34 3.90 1zq3P1 ARG 55 HB2 -0.09 0.12 0.18 -0.04 1.90 2.07 1zq3P1 ARG 55 HB3 -0.05 -0.04 0.06 -0.04 1.80 1.73 1zq3P1 ARG 55 HG2 -0.06 0.08 0.06 -0.04 1.67 1.71 1zq3P1 ARG 55 HG3 -0.05 -0.04 -0.03 -0.04 1.67 1.51 1zq3P1 ARG 55 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1zq3P1 ARG 55 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1zq3P1 ARG 56 H -0.19 0.51 -0.20 -0.55 8.46 8.03 1zq3P1 ARG 56 HA -0.06 -0.05 0.27 -0.75 4.34 3.75 1zq3P1 ARG 56 HB2 -0.19 0.24 0.23 -0.04 1.90 2.15 1zq3P1 ARG 56 HB3 -0.31 0.06 0.14 -0.04 1.80 1.65 1zq3P1 ARG 56 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.53 1zq3P1 ARG 56 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.59 1zq3P1 ARG 56 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.14 1zq3P1 ARG 56 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15 1zq3P1 HIS 57 H -0.22 0.54 -0.13 -0.55 8.41 8.06 1zq3P1 HIS 57 HA -0.04 0.02 0.52 -0.75 4.63 4.38 1zq3P1 HIS 57 HB2 -0.09 0.10 0.22 -0.04 3.26 3.45 1zq3P1 HIS 57 HB3 -0.05 -0.03 0.06 -0.04 3.20 3.13 1zq3P1 HIS 57 HD2 -0.14 -0.02 -0.06 -0.04 6.97 6.70 1zq3P1 HIS 57 HE1 -0.09 -0.03 -0.02 -0.04 7.75 7.57 1zq3P1 LYS 58 H 0.05 0.71 0.07 -0.55 8.42 8.69 1zq3P1 LYS 58 HA 0.04 -0.00 0.30 -0.75 4.32 3.90 1zq3P1 LYS 58 HB2 0.02 -0.05 0.13 -0.04 1.87 1.93 1zq3P1 LYS 58 HB3 0.03 0.00 0.13 -0.04 1.79 1.91 1zq3P1 LYS 58 HG2 -0.01 0.17 0.11 -0.04 1.46 1.69 1zq3P1 LYS 58 HG3 0.00 -0.03 -0.11 -0.04 1.46 1.28 1zq3P1 LYS 58 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1zq3P1 LYS 58 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 1zq3P1 LYS 58 HE2 -0.01 0.20 -0.25 -0.04 2.99 2.89 1zq3P1 LYS 58 HE3 -0.01 -0.05 -0.13 -0.04 2.99 2.75 1zq3P1 ILE 59 H 0.01 0.74 -0.09 -0.55 8.25 8.35 1zq3P1 ILE 59 HA 0.01 0.01 0.63 -0.75 4.18 4.07 1zq3P1 ILE 59 HB -0.00 0.09 0.07 -0.04 1.89 2.00 1zq3P1 ILE 59 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.41 1zq3P1 ILE 59 HG13 -0.01 0.01 0.07 -0.04 1.21 1.24 1zq3P1 ILE 59 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 1zq3P1 ILE 59 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.67 1zq3P1 GLN 60 H 0.04 0.54 -0.04 -0.55 8.47 8.47 1zq3P1 GLN 60 HA 0.08 0.05 0.57 -0.75 4.36 4.31 1zq3P1 GLN 60 HB2 0.08 0.20 0.25 -0.04 2.15 2.64 1zq3P1 GLN 60 HB3 0.10 -0.05 0.10 -0.04 2.02 2.12 1zq3P1 GLN 60 HG2 0.06 -0.05 0.05 -0.04 2.40 2.43 1zq3P1 GLN 60 HG3 0.04 -0.02 0.09 -0.04 2.39 2.46 1zq3P1 GLN 60 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 1zq3P1 GLN 60 HE22 0.03 -0.05 -0.00 -0.04 7.69 7.62 1zq3P1 SER 61 H 0.07 0.40 -0.20 -0.55 8.46 8.18 1zq3P1 SER 61 HA 0.11 0.08 0.30 -0.75 4.49 4.23 1zq3P1 SER 61 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 1zq3P1 SER 61 HB3 0.03 0.05 0.03 -0.04 3.93 3.99 1zq3P1 ASP 62 H 0.04 0.46 -0.15 -0.55 8.40 8.21 1zq3P1 ASP 62 HA 0.02 -0.01 0.38 -0.75 4.63 4.27 1zq3P1 ASP 62 HB2 0.02 -0.03 0.19 -0.04 2.71 2.84 1zq3P1 ASP 62 HB3 0.02 0.16 0.31 -0.04 2.70 3.14 1zq3P1 GLN 63 H 0.01 0.47 -0.17 -0.55 8.47 8.24 1zq3P1 GLN 63 HA -0.08 0.01 0.55 -0.75 4.36 4.07 1zq3P1 GLN 63 HB2 -0.06 0.14 0.07 -0.04 2.15 2.26 1zq3P1 GLN 63 HB3 -0.19 -0.07 0.16 -0.04 2.02 1.88 1zq3P1 GLN 63 HG2 -0.02 0.22 0.10 -0.04 2.40 2.66 1zq3P1 GLN 63 HG3 -0.03 -0.07 0.04 -0.04 2.39 2.28 1zq3P1 GLN 63 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.86 1zq3P1 GLN 63 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 1zq3P1 HIS 64 H 0.05 0.26 -0.98 -0.55 8.41 7.19 1zq3P1 HIS 64 HA 0.00 0.08 0.58 -0.75 4.63 4.53 1zq3P1 HIS 64 HB2 0.00 0.08 0.11 -0.04 3.26 3.41 1zq3P1 HIS 64 HB3 0.00 -0.09 0.20 -0.04 3.20 3.26 1zq3P1 HIS 64 HD2 0.00 -0.04 0.05 -0.04 6.97 6.93 1zq3P1 HIS 64 HE1 0.00 -0.08 -0.02 -0.04 7.75 7.61 1zq3P1 LYS 65 H 0.02 0.34 -0.02 -0.55 8.42 8.20 1zq3P1 LYS 65 HA 0.03 -0.04 0.63 -0.75 4.32 4.19 1zq3P1 LYS 65 HB2 0.01 0.01 0.23 -0.04 1.87 2.09 1zq3P1 LYS 65 HB3 0.00 0.02 0.18 -0.04 1.79 1.95 1zq3P1 LYS 65 HG2 0.00 -0.07 0.03 -0.04 1.46 1.39 1zq3P1 LYS 65 HG3 0.01 0.01 -0.13 -0.04 1.46 1.30 1zq3P1 LYS 65 HD2 0.01 -0.07 0.16 -0.04 1.69 1.76 1zq3P1 LYS 65 HD3 0.01 -0.06 0.08 -0.04 1.68 1.68 1zq3P1 LYS 65 HE2 0.01 0.10 0.08 -0.04 2.99 3.13 1zq3P1 LYS 65 HE3 0.01 -0.08 0.09 -0.04 2.99 2.97 1zq3P1 ASP 66 H 0.02 0.09 0.22 -0.55 8.40 8.19 1zq3P1 ASP 66 HA 0.02 0.17 0.64 -0.75 4.63 4.70 1zq3P1 ASP 66 HB2 0.01 -0.03 0.18 -0.04 2.71 2.84 1zq3P1 ASP 66 HB3 0.02 0.10 -0.00 -0.04 2.70 2.78 1zq3P1 GLN 67 H 0.01 0.34 0.22 -0.55 8.47 8.50 1zq3P1 GLN 67 HA 0.01 0.09 0.51 -0.75 4.36 4.21 1zq3P1 GLN 67 HB2 0.00 -0.01 0.12 -0.04 2.15 2.23 1zq3P1 GLN 67 HB3 0.01 0.11 -0.25 -0.04 2.02 1.85 1zq3P1 GLN 67 HG2 0.00 0.03 -0.09 -0.04 2.40 2.31 1zq3P1 GLN 67 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.27 1zq3P1 GLN 67 HE21 0.00 0.02 -0.14 -0.04 6.97 6.81 1zq3P1 GLN 67 HE22 0.00 -0.06 -0.14 -0.04 7.69 7.46 1zq3P1 SER 68 H 0.00 0.25 0.06 -0.55 8.46 8.23 1zq3P1 SER 68 HA 0.00 0.20 0.48 -0.75 4.49 4.42 1zq3P1 SER 68 HB2 0.00 0.03 0.06 -0.04 3.95 4.01 1zq3P1 SER 68 HB3 0.00 0.08 -0.13 -0.04 3.93 3.85