============================================================================= 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 1 1.000 8.015 2.679 -2.710 -99.200 -91.000 HIS 5 0.900 4.009 12.912 -3.576 -99.200 -91.000 TYR 16 0.840 2.950 -7.755 -7.376 -99.200 -91.000 PHE 24 1.000 -3.548 -6.000 -1.896 -99.200 -91.000 PHE 25 1.000 -6.265 -5.425 4.555 -99.200 -91.000 TYR 26 0.840 -7.031 -0.010 -2.124 -99.200 -91.000 HIS 44 0.900 -4.418 13.190 -1.781 -99.200 -91.000 TYR 50 0.840 7.275 3.006 7.634 -99.200 -91.000 TYR 55 0.840 -1.522 1.542 5.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA20 PHE 1 HA 0.02 -0.06 0.17 -0.75 4.62 4.00 2jzqA20 PHE 1 HB2 0.01 0.03 0.05 -0.04 3.15 3.20 2jzqA20 PHE 1 HB3 0.01 -0.06 0.00 -0.04 3.06 2.98 2jzqA20 PHE 1 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.14 2jzqA20 PHE 1 HE2 0.01 0.06 0.04 -0.04 7.38 7.45 2jzqA20 PHE 1 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.21 2jzqA20 VAL 2 H -0.96 0.12 0.03 -0.55 8.24 6.88 2jzqA20 VAL 2 HA 0.14 0.13 0.63 -0.75 4.13 4.27 2jzqA20 VAL 2 HB -0.05 0.09 -0.35 -0.04 2.12 1.77 2jzqA20 VAL 2 HG13 -0.12 0.00 -0.16 -0.04 0.97 0.65 2jzqA20 VAL 2 HG23 0.02 0.03 0.13 -0.04 0.95 1.08 2jzqA20 ASN 3 H 0.00 0.14 0.12 -0.55 8.53 8.25 2jzqA20 ASN 3 HA 0.07 0.16 0.58 -0.75 4.76 4.82 2jzqA20 ASN 3 HB2 0.01 -0.01 0.22 -0.04 2.88 3.06 2jzqA20 ASN 3 HB3 0.02 0.04 0.04 -0.04 2.79 2.86 2jzqA20 ASN 3 HD21 0.05 0.03 -0.03 -0.04 7.03 7.04 2jzqA20 ASN 3 HD22 0.07 -0.02 -0.02 -0.04 7.74 7.73 2jzqA20 GLN 4 H 0.04 0.29 0.39 -0.55 8.47 8.65 2jzqA20 GLN 4 HA 0.03 0.19 0.82 -0.75 4.36 4.65 2jzqA20 GLN 4 HB2 -0.22 0.04 -0.13 -0.04 2.15 1.79 2jzqA20 GLN 4 HB3 -0.42 -0.02 -0.08 -0.04 2.02 1.46 2jzqA20 GLN 4 HG2 0.07 0.04 -0.66 -0.04 2.40 1.81 2jzqA20 GLN 4 HG3 0.00 -0.01 0.01 -0.04 2.39 2.36 2jzqA20 GLN 4 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 2jzqA20 GLN 4 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 2jzqA20 HIS 5 H 0.23 0.11 0.13 -0.55 8.41 8.33 2jzqA20 HIS 5 HA 0.05 0.29 0.79 -0.75 4.63 5.00 2jzqA20 HIS 5 HB2 0.00 -0.20 0.28 -0.04 3.26 3.30 2jzqA20 HIS 5 HB3 0.01 0.21 0.19 -0.04 3.20 3.56 2jzqA20 HIS 5 HD2 0.00 -0.17 -0.01 -0.04 6.97 6.74 2jzqA20 HIS 5 HE1 0.03 -0.02 0.15 -0.04 7.75 7.86 2jzqA20 LEU 6 H 0.08 0.05 0.27 -0.55 8.37 8.22 2jzqA20 LEU 6 HA 0.13 0.07 0.43 -0.75 4.35 4.23 2jzqA20 LEU 6 HB2 0.14 0.02 0.05 -0.04 1.64 1.80 2jzqA20 LEU 6 HB3 0.09 -0.14 -0.11 -0.04 1.64 1.45 2jzqA20 LEU 6 HG 0.13 -0.02 -0.12 -0.04 1.64 1.59 2jzqA20 LEU 6 HD13 0.13 0.07 -0.38 -0.04 0.93 0.70 2jzqA20 LEU 6 HD23 0.44 0.05 -0.18 -0.04 0.89 1.16 2jzqA20 CYS 7 H 0.09 0.07 -0.11 -0.55 8.50 8.00 2jzqA20 CYS 7 HA 0.07 0.04 0.25 -0.75 4.58 4.19 2jzqA20 CYS 7 HB2 0.06 0.55 -0.23 -0.04 2.97 3.31 2jzqA20 CYS 7 HB3 0.05 -0.18 -0.11 -0.04 2.97 2.70 2jzqA20 GLY 8 H 0.12 0.23 0.08 -0.55 8.43 8.31 2jzqA20 GLY 8 HA2 0.36 0.05 0.33 -0.51 4.01 4.25 2jzqA20 GLY 8 HA3 0.18 0.10 0.32 -0.51 4.01 4.11 2jzqA20 SER 9 H 0.06 0.07 -0.31 -0.55 8.46 7.73 2jzqA20 SER 9 HA 0.03 0.08 0.44 -0.75 4.49 4.28 2jzqA20 SER 9 HB2 0.03 -0.03 0.14 -0.04 3.95 4.05 2jzqA20 SER 9 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2jzqA20 ASP 10 H 0.06 0.18 0.09 -0.55 8.40 8.17 2jzqA20 ASP 10 HA 0.06 0.09 0.47 -0.75 4.63 4.49 2jzqA20 ASP 10 HB2 0.09 0.03 0.11 -0.04 2.71 2.90 2jzqA20 ASP 10 HB3 0.13 -0.01 0.07 -0.04 2.70 2.84 2jzqA20 LEU 11 H 0.09 0.95 -0.72 -0.55 8.37 8.14 2jzqA20 LEU 11 HA 0.07 -0.02 0.27 -0.75 4.35 3.91 2jzqA20 LEU 11 HB2 0.14 -0.13 -0.96 -0.04 1.64 0.65 2jzqA20 LEU 11 HB3 0.21 0.13 -0.15 -0.04 1.64 1.78 2jzqA20 LEU 11 HG 0.04 0.00 -0.12 -0.04 1.64 1.52 2jzqA20 LEU 11 HD13 0.04 -0.04 -0.31 -0.04 0.93 0.57 2jzqA20 LEU 11 HD23 -0.13 0.02 -0.14 -0.04 0.89 0.59 2jzqA20 VAL 12 H 0.13 0.81 -0.02 -0.55 8.24 8.61 2jzqA20 VAL 12 HA -0.05 0.03 0.38 -0.75 4.13 3.74 2jzqA20 VAL 12 HB -0.04 -0.02 0.03 -0.04 2.12 2.05 2jzqA20 VAL 12 HG13 0.33 -0.03 0.01 -0.04 0.97 1.25 2jzqA20 VAL 12 HG23 0.03 0.08 0.17 -0.04 0.95 1.20 2jzqA20 GLU 13 H 0.04 0.23 -0.65 -0.55 8.60 7.67 2jzqA20 GLU 13 HA 0.08 0.08 0.44 -0.75 4.29 4.14 2jzqA20 GLU 13 HB2 0.04 0.01 0.18 -0.04 2.09 2.28 2jzqA20 GLU 13 HB3 0.09 0.01 0.09 -0.04 1.99 2.14 2jzqA20 GLU 13 HG2 0.10 0.02 -0.03 -0.04 2.34 2.38 2jzqA20 GLU 13 HG3 -0.05 0.00 -0.00 -0.04 2.34 2.25 2jzqA20 ALA 14 H 0.05 0.92 0.15 -0.55 8.40 8.98 2jzqA20 ALA 14 HA -0.08 0.04 0.37 -0.75 4.34 3.91 2jzqA20 ALA 14 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 2jzqA20 LEU 15 H -0.03 0.82 -0.22 -0.55 8.37 8.39 2jzqA20 LEU 15 HA -0.05 0.00 0.33 -0.75 4.35 3.89 2jzqA20 LEU 15 HB2 -0.07 0.21 0.14 -0.04 1.64 1.88 2jzqA20 LEU 15 HB3 -0.26 -0.03 -0.07 -0.04 1.64 1.23 2jzqA20 LEU 15 HG 0.09 -0.15 -0.03 -0.04 1.64 1.51 2jzqA20 LEU 15 HD13 0.24 0.01 -0.12 -0.04 0.93 1.02 2jzqA20 LEU 15 HD23 0.30 0.02 -0.17 -0.04 0.89 1.00 2jzqA20 TYR 16 H -0.07 0.51 -0.40 -0.55 8.29 7.78 2jzqA20 TYR 16 HA -0.28 -0.15 0.39 -0.75 4.56 3.77 2jzqA20 TYR 16 HB2 -0.22 -0.07 0.18 -0.04 3.06 2.91 2jzqA20 TYR 16 HB3 -0.13 0.02 0.44 -0.04 2.98 3.27 2jzqA20 TYR 16 HD2 -0.07 -0.00 -0.01 -0.04 7.15 7.03 2jzqA20 TYR 16 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 2jzqA20 LEU 17 H -0.08 0.27 -1.03 -0.55 8.37 6.99 2jzqA20 LEU 17 HA -0.31 0.07 0.61 -0.75 4.35 3.97 2jzqA20 LEU 17 HB2 -0.06 0.10 0.22 -0.04 1.64 1.87 2jzqA20 LEU 17 HB3 -0.10 -0.06 0.07 -0.04 1.64 1.51 2jzqA20 LEU 17 HG -0.04 -0.01 -0.01 -0.04 1.64 1.54 2jzqA20 LEU 17 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2jzqA20 LEU 17 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.84 2jzqA20 VAL 18 H -0.13 0.73 0.24 -0.55 8.24 8.53 2jzqA20 VAL 18 HA -0.09 -0.02 0.31 -0.75 4.13 3.58 2jzqA20 VAL 18 HB -0.06 0.04 -0.16 -0.04 2.12 1.89 2jzqA20 VAL 18 HG13 -0.11 -0.04 0.04 -0.04 0.97 0.82 2jzqA20 VAL 18 HG23 -0.11 -0.04 -0.00 -0.04 0.95 0.76 2jzqA20 CYS 19 H -0.12 0.48 -0.67 -0.55 8.50 7.64 2jzqA20 CYS 19 HA -0.04 0.12 0.68 -0.75 4.58 4.59 2jzqA20 CYS 19 HB2 -0.06 0.44 0.08 -0.04 2.97 3.40 2jzqA20 CYS 19 HB3 -0.02 -0.23 0.08 -0.04 2.97 2.75 2jzqA20 GLY 20 H -0.21 0.22 -0.01 -0.55 8.43 7.88 2jzqA20 GLY 20 HA2 -0.34 0.09 0.44 -0.51 4.01 3.69 2jzqA20 GLY 20 HA3 -0.19 0.13 0.43 -0.51 4.01 3.88 2jzqA20 GLU 21 H -0.04 -0.19 -0.71 -0.55 8.60 7.11 2jzqA20 GLU 21 HA 0.00 0.01 0.31 -0.75 4.29 3.86 2jzqA20 GLU 21 HB2 -0.02 0.18 0.41 -0.04 2.09 2.61 2jzqA20 GLU 21 HB3 -0.03 0.03 -0.35 -0.04 1.99 1.60 2jzqA20 GLU 21 HG2 -0.01 0.00 -0.26 -0.04 2.34 2.03 2jzqA20 GLU 21 HG3 -0.00 -0.06 0.08 -0.04 2.34 2.32 2jzqA20 ARG 22 H -0.02 0.26 -0.04 -0.55 8.46 8.10 2jzqA20 ARG 22 HA -0.01 0.10 0.38 -0.75 4.34 4.05 2jzqA20 ARG 22 HB2 -0.01 -0.10 0.06 -0.04 1.90 1.80 2jzqA20 ARG 22 HB3 -0.03 0.04 0.08 -0.04 1.80 1.85 2jzqA20 ARG 22 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 2jzqA20 ARG 22 HG3 -0.03 0.20 0.17 -0.04 1.67 1.97 2jzqA20 ARG 22 HD2 -0.03 0.05 0.05 -0.04 3.22 3.25 2jzqA20 ARG 22 HD3 -0.03 -0.03 0.06 -0.04 3.22 3.18 2jzqA20 GLY 23 H 0.05 -0.18 -0.76 -0.55 8.43 6.99 2jzqA20 GLY 23 HA2 0.12 -0.05 0.28 -0.51 4.01 3.86 2jzqA20 GLY 23 HA3 0.02 0.14 0.50 -0.51 4.01 4.17 2jzqA20 PHE 24 H 0.45 -0.00 0.01 -0.55 8.34 8.24 2jzqA20 PHE 24 HA -0.12 -0.04 0.50 -0.75 4.62 4.20 2jzqA20 PHE 24 HB2 0.11 0.13 0.13 -0.04 3.15 3.48 2jzqA20 PHE 24 HB3 0.05 -0.07 0.02 -0.04 3.06 3.02 2jzqA20 PHE 24 HD2 0.16 0.01 -0.03 -0.04 7.28 7.38 2jzqA20 PHE 24 HE2 0.23 -0.05 -0.12 -0.04 7.38 7.40 2jzqA20 PHE 24 HZ 0.16 -0.05 -0.12 -0.04 7.32 7.27 2jzqA20 PHE 25 H 0.09 0.40 0.19 -0.55 8.34 8.47 2jzqA20 PHE 25 HA -0.98 0.04 0.41 -0.75 4.62 3.33 2jzqA20 PHE 25 HB2 -0.19 -0.18 0.07 -0.04 3.15 2.80 2jzqA20 PHE 25 HB3 -0.22 0.16 -0.23 -0.04 3.06 2.74 2jzqA20 PHE 25 HD2 -0.08 -0.06 -0.09 -0.04 7.28 7.01 2jzqA20 PHE 25 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.21 2jzqA20 PHE 25 HZ 0.03 -0.03 -0.05 -0.04 7.32 7.23 2jzqA20 TYR 26 H -0.15 0.11 0.01 -0.55 8.29 7.71 2jzqA20 TYR 26 HA -0.10 0.25 1.02 -0.75 4.56 4.97 2jzqA20 TYR 26 HB2 -0.10 0.02 -0.02 -0.04 3.06 2.92 2jzqA20 TYR 26 HB3 -0.13 -0.19 0.19 -0.04 2.98 2.81 2jzqA20 TYR 26 HD2 0.10 0.04 -0.08 -0.04 7.15 7.17 2jzqA20 TYR 26 HE2 0.04 -0.05 -0.01 -0.04 6.85 6.79 2jzqA20 THR 27 H 0.04 0.17 0.07 -0.55 8.28 8.02 2jzqA20 THR 27 HA -0.39 0.21 0.47 -0.75 4.39 3.93 2jzqA20 THR 27 HB -0.21 0.06 0.08 -0.04 4.32 4.21 2jzqA20 THR 27 HG23 -0.36 -0.01 -0.41 -0.04 1.22 0.40 2jzqA20 ASP 28 H -0.10 0.11 0.04 -0.55 8.40 7.91 2jzqA20 ASP 28 HA -0.05 0.16 0.45 -0.75 4.63 4.44 2jzqA20 ASP 28 HB2 -0.05 0.01 0.14 -0.04 2.71 2.77 2jzqA20 ASP 28 HB3 -0.03 -0.08 0.11 -0.04 2.70 2.66 2jzqA20 PRO 29 HA -0.01 0.02 0.41 -0.51 4.44 4.35 2jzqA20 PRO 29 HB2 -0.02 0.05 0.20 -0.04 2.28 2.47 2jzqA20 PRO 29 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.07 2jzqA20 PRO 29 HG2 -0.02 0.03 0.15 -0.04 2.03 2.15 2jzqA20 PRO 29 HG3 -0.02 0.04 0.13 -0.04 2.03 2.14 2jzqA20 PRO 29 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 2jzqA20 PRO 29 HD3 -0.04 0.38 0.39 -0.04 3.65 4.33 2jzqA20 THR 30 H -0.01 0.25 0.09 -0.55 8.28 8.07 2jzqA20 THR 30 HA -0.01 0.23 0.91 -0.75 4.39 4.76 2jzqA20 THR 30 HB -0.01 0.02 0.01 -0.04 4.32 4.30 2jzqA20 THR 30 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.97 2jzqA20 GLY 31 H -0.00 0.05 0.00 -0.55 8.43 7.94 2jzqA20 GLY 31 HA2 -0.00 0.27 0.87 -0.51 4.01 4.64 2jzqA20 GLY 31 HA3 -0.00 -0.02 0.37 -0.51 4.01 3.84 2jzqA20 GLY 32 H 0.01 0.20 0.12 -0.55 8.43 8.21 2jzqA20 GLY 32 HA2 0.02 0.17 0.93 -0.51 4.01 4.62 2jzqA20 GLY 32 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 2jzqA20 GLY 33 H 0.06 0.14 0.11 -0.55 8.43 8.19 2jzqA20 GLY 33 HA2 0.05 -0.09 0.29 -0.51 4.01 3.75 2jzqA20 GLY 33 HA3 0.03 0.12 0.39 -0.51 4.01 4.05 2jzqA20 PRO 34 HA -0.01 0.16 0.36 -0.51 4.44 4.44 2jzqA20 PRO 34 HB2 -0.02 -0.06 0.05 -0.04 2.28 2.21 2jzqA20 PRO 34 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2jzqA20 PRO 34 HG2 0.09 -0.05 -0.07 -0.04 2.03 1.96 2jzqA20 PRO 34 HG3 0.07 0.14 -0.06 -0.04 2.03 2.14 2jzqA20 PRO 34 HD2 0.12 0.01 0.12 -0.04 3.68 3.89 2jzqA20 PRO 34 HD3 0.06 0.10 -0.05 -0.04 3.65 3.72 2jzqA20 ARG 35 H -0.05 0.08 -0.31 -0.55 8.46 7.62 2jzqA20 ARG 35 HA -0.09 0.32 0.88 -0.75 4.34 4.69 2jzqA20 ARG 35 HB2 -0.20 0.03 -0.06 -0.04 1.90 1.63 2jzqA20 ARG 35 HB3 -0.31 -0.07 0.13 -0.04 1.80 1.51 2jzqA20 ARG 35 HG2 -0.25 0.16 0.07 -0.04 1.67 1.61 2jzqA20 ARG 35 HG3 -0.18 -0.19 0.13 -0.04 1.67 1.38 2jzqA20 ARG 35 HD2 -0.09 0.10 0.15 -0.04 3.22 3.34 2jzqA20 ARG 35 HD3 -0.11 0.06 0.05 -0.04 3.22 3.19 2jzqA20 ARG 36 H -0.06 0.52 -0.46 -0.55 8.46 7.92 2jzqA20 ARG 36 HA -0.05 -0.13 0.25 -0.75 4.34 3.66 2jzqA20 ARG 36 HB2 -0.07 0.02 0.04 -0.04 1.90 1.85 2jzqA20 ARG 36 HB3 -0.04 0.29 0.10 -0.04 1.80 2.11 2jzqA20 ARG 36 HG2 -0.06 -0.02 -0.28 -0.04 1.67 1.27 2jzqA20 ARG 36 HG3 -0.07 0.06 -0.12 -0.04 1.67 1.50 2jzqA20 ARG 36 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2jzqA20 ARG 36 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 2jzqA20 GLY 37 H -0.08 0.06 -0.90 -0.55 8.43 6.95 2jzqA20 GLY 37 HA2 -0.03 0.07 0.31 -0.51 4.01 3.84 2jzqA20 GLY 37 HA3 -0.03 0.08 0.28 -0.51 4.01 3.83 2jzqA20 ILE 38 H -0.24 0.73 -0.14 -0.55 8.25 8.05 2jzqA20 ILE 38 HA -0.11 0.12 0.70 -0.75 4.18 4.13 2jzqA20 ILE 38 HB -0.43 -0.09 0.00 -0.04 1.89 1.33 2jzqA20 ILE 38 HG12 -3.00 0.09 -0.03 -0.04 1.49 -1.49 2jzqA20 ILE 38 HG13 -0.70 -0.08 0.05 -0.04 1.21 0.44 2jzqA20 ILE 38 HG23 -0.31 0.01 -0.07 -0.04 0.93 0.51 2jzqA20 ILE 38 HD13 -0.70 -0.00 0.04 -0.04 0.88 0.17 2jzqA20 VAL 39 H -0.17 0.28 -0.07 -0.55 8.24 7.73 2jzqA20 VAL 39 HA 0.03 -0.06 0.33 -0.75 4.13 3.68 2jzqA20 VAL 39 HB -0.02 -0.08 -0.15 -0.04 2.12 1.83 2jzqA20 VAL 39 HG13 0.09 0.03 -0.03 -0.04 0.97 1.02 2jzqA20 VAL 39 HG23 0.06 -0.02 0.02 -0.04 0.95 0.97 2jzqA20 GLU 40 H -0.03 0.69 -0.20 -0.55 8.60 8.51 2jzqA20 GLU 40 HA 0.05 0.13 0.69 -0.75 4.29 4.41 2jzqA20 GLU 40 HB2 -0.10 -0.09 0.03 -0.04 2.09 1.89 2jzqA20 GLU 40 HB3 -0.19 0.03 -0.14 -0.04 1.99 1.65 2jzqA20 GLU 40 HG2 -0.83 0.04 0.06 -0.04 2.34 1.57 2jzqA20 GLU 40 HG3 -0.15 -0.06 -0.02 -0.04 2.34 2.06 2jzqA20 GLN 41 H 0.00 0.26 -0.37 -0.55 8.47 7.81 2jzqA20 GLN 41 HA 0.03 0.01 0.55 -0.75 4.36 4.20 2jzqA20 GLN 41 HB2 0.01 0.04 0.18 -0.04 2.15 2.34 2jzqA20 GLN 41 HB3 0.02 0.03 0.35 -0.04 2.02 2.38 2jzqA20 GLN 41 HG2 0.01 -0.06 -0.37 -0.04 2.40 1.94 2jzqA20 GLN 41 HG3 0.01 -0.13 0.01 -0.04 2.39 2.24 2jzqA20 GLN 41 HE21 0.05 -0.05 0.06 -0.04 6.97 6.98 2jzqA20 GLN 41 HE22 0.03 0.02 0.11 -0.04 7.69 7.81 2jzqA20 CYS 42 H 0.03 0.27 0.03 -0.55 8.50 8.28 2jzqA20 CYS 42 HA 0.02 -0.10 0.14 -0.75 4.58 3.88 2jzqA20 CYS 42 HB2 0.03 0.21 -0.12 -0.04 2.97 3.04 2jzqA20 CYS 42 HB3 0.07 -0.21 -0.57 -0.04 2.97 2.21 2jzqA20 CYS 43 H 0.11 -0.03 -0.79 -0.55 8.50 7.25 2jzqA20 CYS 43 HA 0.07 0.37 0.57 -0.75 4.58 4.83 2jzqA20 CYS 43 HB2 0.10 -0.14 0.16 -0.04 2.97 3.04 2jzqA20 CYS 43 HB3 0.07 0.03 0.06 -0.04 2.97 3.09 2jzqA20 HIS 44 H 0.36 0.13 -0.37 -0.55 8.41 7.99 2jzqA20 HIS 44 HA 0.12 0.05 0.77 -0.75 4.63 4.80 2jzqA20 HIS 44 HB2 0.03 0.08 0.32 -0.04 3.26 3.65 2jzqA20 HIS 44 HB3 0.05 -0.11 0.10 -0.04 3.20 3.19 2jzqA20 HIS 44 HD2 0.03 -0.03 0.03 -0.04 6.97 6.96 2jzqA20 HIS 44 HE1 0.02 -0.08 0.01 -0.04 7.75 7.66 2jzqA20 SER 45 H 0.12 0.10 0.27 -0.55 8.46 8.41 2jzqA20 SER 45 HA -0.03 0.08 0.61 -0.75 4.49 4.40 2jzqA20 SER 45 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 2jzqA20 SER 45 HB3 -0.01 -0.08 0.19 -0.04 3.93 3.99 2jzqA20 ILE 46 H -0.08 0.13 0.09 -0.55 8.25 7.84 2jzqA20 ILE 46 HA -0.15 0.20 0.62 -0.75 4.18 4.09 2jzqA20 ILE 46 HB -0.12 -0.09 -0.15 -0.04 1.89 1.50 2jzqA20 ILE 46 HG12 -0.14 -0.19 -0.55 -0.04 1.49 0.57 2jzqA20 ILE 46 HG13 -0.89 0.44 -0.26 -0.04 1.21 0.45 2jzqA20 ILE 46 HG23 0.01 -0.02 0.01 -0.04 0.93 0.88 2jzqA20 ILE 46 HD13 -0.31 -0.00 -0.27 -0.04 0.88 0.25 2jzqA20 CYS 47 H 0.05 0.33 0.25 -0.55 8.50 8.58 2jzqA20 CYS 47 HA -0.02 0.23 0.87 -0.75 4.58 4.90 2jzqA20 CYS 47 HB2 -0.00 -0.00 0.00 -0.04 2.97 2.93 2jzqA20 CYS 47 HB3 -0.04 -0.02 0.15 -0.04 2.97 3.02 2jzqA20 SER 48 H -0.26 0.16 0.19 -0.55 8.46 8.01 2jzqA20 SER 48 HA 0.11 0.28 0.73 -0.75 4.49 4.86 2jzqA20 SER 48 HB2 -0.42 -0.03 0.02 -0.04 3.95 3.48 2jzqA20 SER 48 HB3 0.18 -0.04 0.02 -0.04 3.93 4.05 2jzqA20 LEU 49 H -0.13 0.32 0.09 -0.55 8.37 8.11 2jzqA20 LEU 49 HA -0.32 0.04 0.32 -0.75 4.35 3.64 2jzqA20 LEU 49 HB2 -0.04 0.00 0.11 -0.04 1.64 1.67 2jzqA20 LEU 49 HB3 -0.09 0.10 -0.04 -0.04 1.64 1.57 2jzqA20 LEU 49 HG -0.25 0.05 0.05 -0.04 1.64 1.45 2jzqA20 LEU 49 HD13 -1.15 -0.02 0.03 -0.04 0.93 -0.26 2jzqA20 LEU 49 HD23 0.02 0.04 0.01 -0.04 0.89 0.92 2jzqA20 TYR 50 H 0.04 0.05 -0.50 -0.55 8.29 7.32 2jzqA20 TYR 50 HA -0.07 0.14 0.40 -0.75 4.56 4.29 2jzqA20 TYR 50 HB2 -0.04 0.08 0.05 -0.04 3.06 3.10 2jzqA20 TYR 50 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.97 2jzqA20 TYR 50 HD2 -0.03 0.01 -0.23 -0.04 7.15 6.86 2jzqA20 TYR 50 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 2jzqA20 GLN 51 H -1.07 0.31 -0.10 -0.55 8.47 7.06 2jzqA20 GLN 51 HA -0.46 0.11 0.46 -0.75 4.36 3.72 2jzqA20 GLN 51 HB2 -0.45 -0.15 0.27 -0.04 2.15 1.78 2jzqA20 GLN 51 HB3 -0.31 0.04 0.05 -0.04 2.02 1.76 2jzqA20 GLN 51 HG2 -0.62 0.08 0.04 -0.04 2.40 1.86 2jzqA20 GLN 51 HG3 -1.95 -0.05 0.10 -0.04 2.39 0.45 2jzqA20 GLN 51 HE21 -0.01 0.13 0.11 -0.04 6.97 7.15 2jzqA20 GLN 51 HE22 -0.07 -0.01 0.06 -0.04 7.69 7.63 2jzqA20 LEU 52 H -0.27 0.38 -0.11 -0.55 8.37 7.82 2jzqA20 LEU 52 HA 0.13 0.04 0.39 -0.75 4.35 4.15 2jzqA20 LEU 52 HB2 -0.13 0.10 -0.03 -0.04 1.64 1.54 2jzqA20 LEU 52 HB3 0.02 0.00 -0.05 -0.04 1.64 1.57 2jzqA20 LEU 52 HG 0.03 -0.07 -0.08 -0.04 1.64 1.48 2jzqA20 LEU 52 HD13 -0.27 -0.01 -0.34 -0.04 0.93 0.27 2jzqA20 LEU 52 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2jzqA20 GLU 53 H -0.15 0.41 -0.51 -0.55 8.60 7.80 2jzqA20 GLU 53 HA -0.04 0.01 0.32 -0.75 4.29 3.82 2jzqA20 GLU 53 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 2jzqA20 GLU 53 HB3 -0.02 0.21 0.14 -0.04 1.99 2.27 2jzqA20 GLU 53 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2jzqA20 GLU 53 HG3 -0.03 0.01 0.03 -0.04 2.34 2.32 2jzqA20 ASN 54 H -0.22 0.33 -0.57 -0.55 8.53 7.53 2jzqA20 ASN 54 HA -0.06 0.16 0.63 -0.75 4.76 4.73 2jzqA20 ASN 54 HB2 -0.33 0.13 0.14 -0.04 2.88 2.78 2jzqA20 ASN 54 HB3 -0.15 -0.05 0.08 -0.04 2.79 2.62 2jzqA20 ASN 54 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.94 2jzqA20 ASN 54 HD22 0.00 -0.05 -0.01 -0.04 7.74 7.64 2jzqA20 TYR 55 H -0.10 0.29 -0.38 -0.55 8.29 7.55 2jzqA20 TYR 55 HA 0.18 0.10 0.66 -0.75 4.56 4.75 2jzqA20 TYR 55 HB2 0.04 0.02 0.16 -0.04 3.06 3.24 2jzqA20 TYR 55 HB3 0.08 -0.05 0.17 -0.04 2.98 3.14 2jzqA20 TYR 55 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.06 2jzqA20 TYR 55 HE2 -0.05 -0.05 -0.10 -0.04 6.85 6.61 2jzqA20 CYS 56 H 0.09 0.13 -0.76 -0.55 8.50 7.41 2jzqA20 CYS 56 HA 0.23 -0.11 0.63 -0.75 4.58 4.58 2jzqA20 CYS 56 HB2 0.02 0.27 -0.01 -0.04 2.97 3.22 2jzqA20 CYS 56 HB3 -0.01 -0.08 -0.01 -0.04 2.97 2.83 2jzqA20 ASN 57 H -0.13 0.01 -0.21 -0.55 8.53 7.66 2jzqA20 ASN 57 HA -0.63 0.04 0.13 -0.75 4.76 3.54 2jzqA20 ASN 57 HB2 -0.16 -0.10 0.13 -0.04 2.88 2.70 2jzqA20 ASN 57 HB3 -0.13 0.48 0.16 -0.04 2.79 3.26 2jzqA20 ASN 57 HD21 -0.09 -0.03 0.03 -0.04 7.03 6.90 2jzqA20 ASN 57 HD22 -0.06 -0.05 0.00 -0.04 7.74 7.58