============================================================================= 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 8.202 1.942 -3.826 -99.200 -91.000 HIS 5 0.900 3.669 12.869 -3.834 -99.200 -91.000 TYR 16 0.840 2.788 -7.895 -7.264 -99.200 -91.000 PHE 24 1.000 -3.651 -5.907 -2.011 -99.200 -91.000 PHE 25 1.000 -6.512 -5.681 4.311 -99.200 -91.000 TYR 26 0.840 -7.099 -0.245 -2.130 -99.200 -91.000 HIS 44 0.900 -4.409 13.202 -2.191 -99.200 -91.000 TYR 50 0.840 6.984 3.419 7.270 -99.200 -91.000 TYR 55 0.840 -1.681 1.249 5.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA14 PHE 1 HA 0.01 -0.07 0.20 -0.75 4.62 4.00 2jzqA14 PHE 1 HB2 -0.00 0.01 0.08 -0.04 3.15 3.20 2jzqA14 PHE 1 HB3 0.00 -0.11 -0.00 -0.04 3.06 2.91 2jzqA14 PHE 1 HD2 -0.01 -0.03 0.03 -0.04 7.28 7.23 2jzqA14 PHE 1 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2jzqA14 PHE 1 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 2jzqA14 VAL 2 H -0.54 0.06 0.04 -0.55 8.24 7.25 2jzqA14 VAL 2 HA -0.01 0.23 0.90 -0.75 4.13 4.50 2jzqA14 VAL 2 HB -0.09 0.03 -0.10 -0.04 2.12 1.91 2jzqA14 VAL 2 HG13 -0.15 0.01 -0.17 -0.04 0.97 0.62 2jzqA14 VAL 2 HG23 -0.03 0.04 0.10 -0.04 0.95 1.03 2jzqA14 ASN 3 H -0.05 0.14 0.12 -0.55 8.53 8.19 2jzqA14 ASN 3 HA -0.03 0.27 0.79 -0.75 4.76 5.04 2jzqA14 ASN 3 HB2 -0.02 -0.00 0.21 -0.04 2.88 3.03 2jzqA14 ASN 3 HB3 -0.01 0.03 0.05 -0.04 2.79 2.82 2jzqA14 ASN 3 HD21 0.05 0.11 -0.13 -0.04 7.03 7.01 2jzqA14 ASN 3 HD22 0.04 0.00 -0.05 -0.04 7.74 7.69 2jzqA14 GLN 4 H -0.09 0.28 0.25 -0.55 8.47 8.36 2jzqA14 GLN 4 HA 0.00 0.23 0.89 -0.75 4.36 4.72 2jzqA14 GLN 4 HB2 -0.06 -0.00 0.07 -0.04 2.15 2.12 2jzqA14 GLN 4 HB3 -0.23 -0.05 -0.24 -0.04 2.02 1.46 2jzqA14 GLN 4 HG2 -0.00 0.03 -0.59 -0.04 2.40 1.79 2jzqA14 GLN 4 HG3 -0.19 -0.02 -0.14 -0.04 2.39 2.00 2jzqA14 GLN 4 HE21 -0.48 0.55 0.09 -0.04 6.97 7.08 2jzqA14 GLN 4 HE22 -0.62 -0.12 -0.31 -0.04 7.69 6.61 2jzqA14 HIS 5 H 0.18 0.08 0.14 -0.55 8.41 8.26 2jzqA14 HIS 5 HA 0.01 0.52 0.88 -0.75 4.63 5.28 2jzqA14 HIS 5 HB2 -0.02 -0.21 0.25 -0.04 3.26 3.24 2jzqA14 HIS 5 HB3 -0.01 0.12 0.12 -0.04 3.20 3.38 2jzqA14 HIS 5 HD2 -0.02 -0.18 -0.01 -0.04 6.97 6.72 2jzqA14 HIS 5 HE1 0.01 0.10 0.17 -0.04 7.75 7.99 2jzqA14 LEU 6 H 0.03 0.33 0.12 -0.55 8.37 8.30 2jzqA14 LEU 6 HA 0.08 0.08 0.82 -0.75 4.35 4.57 2jzqA14 LEU 6 HB2 0.09 0.03 -0.09 -0.04 1.64 1.62 2jzqA14 LEU 6 HB3 0.05 -0.05 -0.26 -0.04 1.64 1.34 2jzqA14 LEU 6 HG 0.09 -0.21 -0.43 -0.04 1.64 1.05 2jzqA14 LEU 6 HD13 0.19 -0.01 -0.25 -0.04 0.93 0.82 2jzqA14 LEU 6 HD23 0.20 -0.00 -0.09 -0.04 0.89 0.96 2jzqA14 CYS 7 H 0.05 0.06 0.08 -0.55 8.50 8.14 2jzqA14 CYS 7 HA 0.06 0.30 0.83 -0.75 4.58 5.02 2jzqA14 CYS 7 HB2 0.03 -0.11 0.03 -0.04 2.97 2.88 2jzqA14 CYS 7 HB3 0.04 -0.02 0.10 -0.04 2.97 3.04 2jzqA14 GLY 8 H 0.09 0.22 0.10 -0.55 8.43 8.29 2jzqA14 GLY 8 HA2 0.26 0.07 0.30 -0.51 4.01 4.14 2jzqA14 GLY 8 HA3 0.12 0.09 0.32 -0.51 4.01 4.03 2jzqA14 SER 9 H 0.04 0.03 -0.48 -0.55 8.46 7.51 2jzqA14 SER 9 HA 0.03 0.12 0.45 -0.75 4.49 4.33 2jzqA14 SER 9 HB2 0.02 -0.10 0.15 -0.04 3.95 3.98 2jzqA14 SER 9 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 2jzqA14 ASP 10 H 0.03 0.08 0.09 -0.55 8.40 8.06 2jzqA14 ASP 10 HA 0.02 0.08 0.45 -0.75 4.63 4.43 2jzqA14 ASP 10 HB2 0.06 -0.16 0.20 -0.04 2.71 2.77 2jzqA14 ASP 10 HB3 0.11 0.03 0.10 -0.04 2.70 2.90 2jzqA14 LEU 11 H 0.03 0.60 -0.88 -0.55 8.37 7.58 2jzqA14 LEU 11 HA -0.04 0.03 0.31 -0.75 4.35 3.89 2jzqA14 LEU 11 HB2 0.05 -0.02 -0.76 -0.04 1.64 0.87 2jzqA14 LEU 11 HB3 -0.03 0.06 -0.19 -0.04 1.64 1.43 2jzqA14 LEU 11 HG -0.07 -0.02 -0.15 -0.04 1.64 1.36 2jzqA14 LEU 11 HD13 0.01 -0.04 -0.46 -0.04 0.93 0.40 2jzqA14 LEU 11 HD23 -0.21 0.01 -0.19 -0.04 0.89 0.46 2jzqA14 VAL 12 H -0.00 0.67 -0.00 -0.55 8.24 8.36 2jzqA14 VAL 12 HA -0.42 0.04 0.38 -0.75 4.13 3.38 2jzqA14 VAL 12 HB -0.10 -0.01 0.01 -0.04 2.12 1.98 2jzqA14 VAL 12 HG13 0.22 -0.01 0.01 -0.04 0.97 1.15 2jzqA14 VAL 12 HG23 0.01 0.09 0.19 -0.04 0.95 1.20 2jzqA14 GLU 13 H -0.06 0.29 -0.45 -0.55 8.60 7.83 2jzqA14 GLU 13 HA 0.00 0.10 0.41 -0.75 4.29 4.05 2jzqA14 GLU 13 HB2 -0.03 0.05 0.11 -0.04 2.09 2.19 2jzqA14 GLU 13 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 2jzqA14 GLU 13 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 2jzqA14 GLU 13 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 2jzqA14 ALA 14 H -0.09 0.61 -0.07 -0.55 8.40 8.30 2jzqA14 ALA 14 HA -0.42 0.03 0.37 -0.75 4.34 3.56 2jzqA14 ALA 14 HB3 -0.22 0.00 0.09 -0.04 1.41 1.24 2jzqA14 LEU 15 H -0.21 0.76 -0.21 -0.55 8.37 8.17 2jzqA14 LEU 15 HA -0.21 0.02 0.31 -0.75 4.35 3.72 2jzqA14 LEU 15 HB2 -0.44 0.24 0.15 -0.04 1.64 1.55 2jzqA14 LEU 15 HB3 -0.74 -0.04 -0.10 -0.04 1.64 0.71 2jzqA14 LEU 15 HG -0.16 -0.11 -0.01 -0.04 1.64 1.32 2jzqA14 LEU 15 HD13 -0.29 -0.02 -0.12 -0.04 0.93 0.46 2jzqA14 LEU 15 HD23 -0.08 0.09 -0.15 -0.04 0.89 0.71 2jzqA14 TYR 16 H -0.20 0.57 -0.42 -0.55 8.29 7.69 2jzqA14 TYR 16 HA -0.21 -0.12 0.36 -0.75 4.56 3.83 2jzqA14 TYR 16 HB2 -0.20 -0.08 0.14 -0.04 3.06 2.88 2jzqA14 TYR 16 HB3 -0.18 -0.01 0.39 -0.04 2.98 3.14 2jzqA14 TYR 16 HD2 -0.06 0.01 -0.02 -0.04 7.15 7.04 2jzqA14 TYR 16 HE2 -0.02 -0.02 0.01 -0.04 6.85 6.78 2jzqA14 LEU 17 H -0.17 0.28 -1.01 -0.55 8.37 6.91 2jzqA14 LEU 17 HA -0.34 0.05 0.62 -0.75 4.35 3.92 2jzqA14 LEU 17 HB2 -0.23 0.12 0.27 -0.04 1.64 1.76 2jzqA14 LEU 17 HB3 -0.25 -0.07 0.09 -0.04 1.64 1.36 2jzqA14 LEU 17 HG -0.14 -0.02 -0.00 -0.04 1.64 1.43 2jzqA14 LEU 17 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.77 2jzqA14 LEU 17 HD23 -0.20 -0.04 -0.06 -0.04 0.89 0.55 2jzqA14 VAL 18 H -0.22 0.78 0.24 -0.55 8.24 8.49 2jzqA14 VAL 18 HA -0.12 -0.02 0.32 -0.75 4.13 3.56 2jzqA14 VAL 18 HB -0.10 0.04 -0.18 -0.04 2.12 1.84 2jzqA14 VAL 18 HG13 -0.11 0.02 0.05 -0.04 0.97 0.89 2jzqA14 VAL 18 HG23 -0.17 -0.02 -0.06 -0.04 0.95 0.66 2jzqA14 CYS 19 H -0.17 0.51 -0.65 -0.55 8.50 7.65 2jzqA14 CYS 19 HA -0.05 0.10 0.65 -0.75 4.58 4.53 2jzqA14 CYS 19 HB2 -0.07 0.42 0.02 -0.04 2.97 3.30 2jzqA14 CYS 19 HB3 0.00 -0.12 -0.12 -0.04 2.97 2.70 2jzqA14 GLY 20 H -0.23 0.29 -0.11 -0.55 8.43 7.83 2jzqA14 GLY 20 HA2 -0.33 0.11 0.49 -0.51 4.01 3.77 2jzqA14 GLY 20 HA3 -0.16 0.09 0.50 -0.51 4.01 3.93 2jzqA14 GLU 21 H -0.05 0.63 0.27 -0.55 8.60 8.90 2jzqA14 GLU 21 HA 0.00 0.17 0.83 -0.75 4.29 4.54 2jzqA14 GLU 21 HB2 -0.02 0.03 0.05 -0.04 2.09 2.10 2jzqA14 GLU 21 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 2jzqA14 GLU 21 HG2 -0.02 0.14 -0.29 -0.04 2.34 2.13 2jzqA14 GLU 21 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2jzqA14 ARG 22 H -0.01 0.32 -0.04 -0.55 8.46 8.17 2jzqA14 ARG 22 HA 0.02 0.09 0.45 -0.75 4.34 4.14 2jzqA14 ARG 22 HB2 0.02 -0.09 0.01 -0.04 1.90 1.80 2jzqA14 ARG 22 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 2jzqA14 ARG 22 HG2 -0.01 0.00 0.21 -0.04 1.67 1.82 2jzqA14 ARG 22 HG3 -0.01 0.11 0.17 -0.04 1.67 1.90 2jzqA14 ARG 22 HD2 0.00 -0.02 0.03 -0.04 3.22 3.20 2jzqA14 ARG 22 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.22 2jzqA14 GLY 23 H 0.06 -0.05 -0.73 -0.55 8.43 7.17 2jzqA14 GLY 23 HA2 0.11 -0.03 0.25 -0.51 4.01 3.82 2jzqA14 GLY 23 HA3 0.07 0.11 0.40 -0.51 4.01 4.07 2jzqA14 PHE 24 H 0.34 0.03 -0.04 -0.55 8.34 8.12 2jzqA14 PHE 24 HA -0.05 0.03 0.46 -0.75 4.62 4.30 2jzqA14 PHE 24 HB2 -0.18 0.12 0.03 -0.04 3.15 3.08 2jzqA14 PHE 24 HB3 -0.06 -0.04 -0.05 -0.04 3.06 2.86 2jzqA14 PHE 24 HD2 -0.13 0.10 -0.07 -0.04 7.28 7.13 2jzqA14 PHE 24 HE2 -0.02 -0.02 -0.22 -0.04 7.38 7.08 2jzqA14 PHE 24 HZ 0.14 -0.03 -0.12 -0.04 7.32 7.26 2jzqA14 PHE 25 H -0.50 0.42 0.12 -0.55 8.34 7.82 2jzqA14 PHE 25 HA -0.93 0.04 0.46 -0.75 4.62 3.44 2jzqA14 PHE 25 HB2 -0.16 -0.04 -0.00 -0.04 3.15 2.91 2jzqA14 PHE 25 HB3 -0.22 0.14 -0.32 -0.04 3.06 2.62 2jzqA14 PHE 25 HD2 -0.03 -0.01 -0.74 -0.04 7.28 6.46 2jzqA14 PHE 25 HE2 0.03 -0.10 -0.04 -0.04 7.38 7.22 2jzqA14 PHE 25 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.27 2jzqA14 TYR 26 H 0.18 0.17 0.09 -0.55 8.29 8.19 2jzqA14 TYR 26 HA 0.12 0.14 0.88 -0.75 4.56 4.95 2jzqA14 TYR 26 HB2 0.10 -0.03 0.07 -0.04 3.06 3.16 2jzqA14 TYR 26 HB3 0.09 0.05 -0.02 -0.04 2.98 3.07 2jzqA14 TYR 26 HD2 0.16 0.10 -0.06 -0.04 7.15 7.31 2jzqA14 TYR 26 HE2 0.03 -0.05 -0.02 -0.04 6.85 6.77 2jzqA14 THR 27 H 0.17 0.10 0.10 -0.55 8.28 8.11 2jzqA14 THR 27 HA 0.28 0.13 0.49 -0.75 4.39 4.53 2jzqA14 THR 27 HB 0.38 0.11 0.06 -0.04 4.32 4.83 2jzqA14 THR 27 HG23 0.08 -0.00 0.06 -0.04 1.22 1.32 2jzqA14 ASP 28 H 0.09 0.13 0.10 -0.55 8.40 8.18 2jzqA14 ASP 28 HA 0.05 0.06 0.30 -0.75 4.63 4.28 2jzqA14 ASP 28 HB2 0.05 0.04 0.00 -0.04 2.71 2.76 2jzqA14 ASP 28 HB3 0.08 -0.06 -0.21 -0.04 2.70 2.46 2jzqA14 PRO 29 HA 0.01 0.10 0.37 -0.51 4.44 4.41 2jzqA14 PRO 29 HB2 0.01 0.01 0.19 -0.04 2.28 2.46 2jzqA14 PRO 29 HB3 0.07 0.03 0.01 -0.04 2.02 2.09 2jzqA14 PRO 29 HG2 0.02 0.00 0.04 -0.04 2.03 2.06 2jzqA14 PRO 29 HG3 0.06 0.11 0.04 -0.04 2.03 2.20 2jzqA14 PRO 29 HD2 0.03 0.05 0.02 -0.04 3.68 3.74 2jzqA14 PRO 29 HD3 0.09 0.05 -0.21 -0.04 3.65 3.54 2jzqA14 THR 30 H 0.01 0.44 -0.08 -0.55 8.28 8.10 2jzqA14 THR 30 HA -0.00 0.21 0.92 -0.75 4.39 4.76 2jzqA14 THR 30 HB 0.00 0.00 0.02 -0.04 4.32 4.31 2jzqA14 THR 30 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 2jzqA14 GLY 31 H 0.00 0.05 0.09 -0.55 8.43 8.03 2jzqA14 GLY 31 HA2 -0.01 0.19 0.68 -0.51 4.01 4.36 2jzqA14 GLY 31 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 2jzqA14 GLY 32 H -0.00 0.11 0.13 -0.55 8.43 8.12 2jzqA14 GLY 32 HA2 -0.03 0.14 0.71 -0.51 4.01 4.33 2jzqA14 GLY 32 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2jzqA14 GLY 33 H 0.00 0.10 0.13 -0.55 8.43 8.12 2jzqA14 GLY 33 HA2 0.05 -0.09 0.31 -0.51 4.01 3.77 2jzqA14 GLY 33 HA3 0.03 0.05 0.36 -0.51 4.01 3.94 2jzqA14 PRO 34 HA 0.02 0.15 0.43 -0.51 4.44 4.53 2jzqA14 PRO 34 HB2 0.06 0.05 0.13 -0.04 2.28 2.48 2jzqA14 PRO 34 HB3 0.02 -0.13 0.10 -0.04 2.02 1.98 2jzqA14 PRO 34 HG2 0.12 0.02 0.07 -0.04 2.03 2.20 2jzqA14 PRO 34 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 2jzqA14 PRO 34 HD2 0.07 -0.04 0.09 -0.04 3.68 3.75 2jzqA14 PRO 34 HD3 -0.00 0.10 -0.24 -0.04 3.65 3.47 2jzqA14 ARG 35 H 0.09 0.22 -0.08 -0.55 8.46 8.14 2jzqA14 ARG 35 HA 0.03 0.26 0.73 -0.75 4.34 4.60 2jzqA14 ARG 35 HB2 0.07 0.11 -0.05 -0.04 1.90 1.99 2jzqA14 ARG 35 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 2jzqA14 ARG 35 HG2 -0.13 0.09 0.08 -0.04 1.67 1.66 2jzqA14 ARG 35 HG3 -0.06 -0.25 0.21 -0.04 1.67 1.53 2jzqA14 ARG 35 HD2 0.06 0.03 -0.03 -0.04 3.22 3.24 2jzqA14 ARG 35 HD3 0.08 0.08 0.02 -0.04 3.22 3.36 2jzqA14 ARG 36 H 0.02 0.46 -1.19 -0.55 8.46 7.20 2jzqA14 ARG 36 HA 0.02 -0.18 0.33 -0.75 4.34 3.75 2jzqA14 ARG 36 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.88 2jzqA14 ARG 36 HB3 0.01 0.22 0.13 -0.04 1.80 2.11 2jzqA14 ARG 36 HG2 -0.01 0.21 0.04 -0.04 1.67 1.87 2jzqA14 ARG 36 HG3 -0.01 -0.17 -0.09 -0.04 1.67 1.36 2jzqA14 ARG 36 HD2 -0.03 -0.01 -0.19 -0.04 3.22 2.95 2jzqA14 ARG 36 HD3 -0.07 -0.07 -0.21 -0.04 3.22 2.84 2jzqA14 GLY 37 H -0.01 0.10 -0.87 -0.55 8.43 7.10 2jzqA14 GLY 37 HA2 -0.01 0.07 0.30 -0.51 4.01 3.86 2jzqA14 GLY 37 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 2jzqA14 ILE 38 H -0.10 0.57 -0.06 -0.55 8.25 8.12 2jzqA14 ILE 38 HA -0.07 0.15 0.71 -0.75 4.18 4.21 2jzqA14 ILE 38 HB -0.69 0.05 0.03 -0.04 1.89 1.24 2jzqA14 ILE 38 HG12 -0.33 -0.07 -0.09 -0.04 1.49 0.96 2jzqA14 ILE 38 HG13 -1.43 0.06 -0.04 -0.04 1.21 -0.25 2jzqA14 ILE 38 HG23 -0.45 0.01 0.09 -0.04 0.93 0.53 2jzqA14 ILE 38 HD13 -0.49 -0.01 -0.19 -0.04 0.88 0.14 2jzqA14 VAL 39 H -0.06 0.27 -0.20 -0.55 8.24 7.70 2jzqA14 VAL 39 HA 0.01 0.13 0.56 -0.75 4.13 4.08 2jzqA14 VAL 39 HB 0.05 -0.05 -0.21 -0.04 2.12 1.86 2jzqA14 VAL 39 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.92 2jzqA14 VAL 39 HG23 0.17 0.01 -0.05 -0.04 0.95 1.05 2jzqA14 GLU 40 H 0.01 0.03 0.27 -0.55 8.60 8.36 2jzqA14 GLU 40 HA 0.23 -0.00 0.36 -0.75 4.29 4.12 2jzqA14 GLU 40 HB2 -0.16 -0.06 0.11 -0.04 2.09 1.93 2jzqA14 GLU 40 HB3 -0.11 0.18 -0.03 -0.04 1.99 2.00 2jzqA14 GLU 40 HG2 -0.28 0.04 -0.17 -0.04 2.34 1.89 2jzqA14 GLU 40 HG3 -1.24 -0.03 0.15 -0.04 2.34 1.18 2jzqA14 GLN 41 H 0.01 0.08 -1.21 -0.55 8.47 6.81 2jzqA14 GLN 41 HA 0.03 0.05 0.53 -0.75 4.36 4.21 2jzqA14 GLN 41 HB2 0.01 0.21 0.16 -0.04 2.15 2.49 2jzqA14 GLN 41 HB3 -0.00 -0.07 0.13 -0.04 2.02 2.03 2jzqA14 GLN 41 HG2 0.01 -0.07 -0.04 -0.04 2.40 2.26 2jzqA14 GLN 41 HG3 0.00 -0.09 -0.26 -0.04 2.39 2.00 2jzqA14 GLN 41 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 2jzqA14 GLN 41 HE22 0.02 -0.03 0.03 -0.04 7.69 7.67 2jzqA14 CYS 42 H 0.00 0.31 -0.03 -0.55 8.50 8.23 2jzqA14 CYS 42 HA -0.03 -0.10 0.15 -0.75 4.58 3.85 2jzqA14 CYS 42 HB2 0.01 0.10 0.17 -0.04 2.97 3.20 2jzqA14 CYS 42 HB3 0.03 -0.19 0.10 -0.04 2.97 2.86 2jzqA14 CYS 43 H 0.09 0.27 -0.50 -0.55 8.50 7.81 2jzqA14 CYS 43 HA 0.07 -0.12 -0.02 -0.75 4.58 3.75 2jzqA14 CYS 43 HB2 0.10 -0.05 0.08 -0.04 2.97 3.06 2jzqA14 CYS 43 HB3 0.23 -0.04 -0.02 -0.04 2.97 3.09 2jzqA14 HIS 44 H 0.38 0.23 -0.26 -0.55 8.41 8.22 2jzqA14 HIS 44 HA 0.13 0.00 0.64 -0.75 4.63 4.65 2jzqA14 HIS 44 HB2 0.04 0.17 0.29 -0.04 3.26 3.72 2jzqA14 HIS 44 HB3 0.05 -0.11 0.09 -0.04 3.20 3.19 2jzqA14 HIS 44 HD2 0.03 -0.02 0.03 -0.04 6.97 6.97 2jzqA14 HIS 44 HE1 0.02 -0.11 -0.01 -0.04 7.75 7.61 2jzqA14 SER 45 H 0.11 0.42 0.14 -0.55 8.46 8.58 2jzqA14 SER 45 HA -0.04 0.11 0.73 -0.75 4.49 4.54 2jzqA14 SER 45 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 2jzqA14 SER 45 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.97 2jzqA14 ILE 46 H -0.09 0.14 0.07 -0.55 8.25 7.83 2jzqA14 ILE 46 HA -0.18 0.24 0.64 -0.75 4.18 4.13 2jzqA14 ILE 46 HB -0.14 -0.11 -0.21 -0.04 1.89 1.39 2jzqA14 ILE 46 HG12 -0.17 -0.21 -0.61 -0.04 1.49 0.46 2jzqA14 ILE 46 HG13 -0.67 0.36 -0.44 -0.04 1.21 0.42 2jzqA14 ILE 46 HG23 -0.06 -0.04 0.01 -0.04 0.93 0.81 2jzqA14 ILE 46 HD13 -0.46 0.00 -0.34 -0.04 0.88 0.04 2jzqA14 CYS 47 H -0.03 0.31 0.26 -0.55 8.50 8.49 2jzqA14 CYS 47 HA -0.01 0.17 0.69 -0.75 4.58 4.68 2jzqA14 CYS 47 HB2 -0.04 -0.02 0.07 -0.04 2.97 2.94 2jzqA14 CYS 47 HB3 -0.07 0.00 0.17 -0.04 2.97 3.04 2jzqA14 SER 48 H -0.27 0.16 0.21 -0.55 8.46 8.01 2jzqA14 SER 48 HA 0.13 0.27 0.61 -0.75 4.49 4.74 2jzqA14 SER 48 HB2 0.18 -0.06 -0.08 -0.04 3.95 3.94 2jzqA14 SER 48 HB3 0.24 -0.04 0.03 -0.04 3.93 4.12 2jzqA14 LEU 49 H 0.14 0.33 0.12 -0.55 8.37 8.41 2jzqA14 LEU 49 HA -0.10 0.04 0.32 -0.75 4.35 3.86 2jzqA14 LEU 49 HB2 0.06 0.02 0.12 -0.04 1.64 1.79 2jzqA14 LEU 49 HB3 -0.03 0.09 -0.02 -0.04 1.64 1.65 2jzqA14 LEU 49 HG -0.17 0.04 0.06 -0.04 1.64 1.52 2jzqA14 LEU 49 HD13 -0.23 -0.02 0.06 -0.04 0.93 0.70 2jzqA14 LEU 49 HD23 0.03 0.05 0.04 -0.04 0.89 0.97 2jzqA14 TYR 50 H 0.11 0.06 -0.50 -0.55 8.29 7.42 2jzqA14 TYR 50 HA -0.04 0.13 0.39 -0.75 4.56 4.29 2jzqA14 TYR 50 HB2 -0.02 0.07 0.04 -0.04 3.06 3.11 2jzqA14 TYR 50 HB3 -0.01 0.01 0.06 -0.04 2.98 3.00 2jzqA14 TYR 50 HD2 -0.02 0.02 -0.24 -0.04 7.15 6.87 2jzqA14 TYR 50 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 2jzqA14 GLN 51 H -1.42 0.22 -0.05 -0.55 8.47 6.67 2jzqA14 GLN 51 HA -0.41 0.11 0.50 -0.75 4.36 3.82 2jzqA14 GLN 51 HB2 -0.74 0.04 0.13 -0.04 2.15 1.54 2jzqA14 GLN 51 HB3 -0.78 -0.19 0.27 -0.04 2.02 1.28 2jzqA14 GLN 51 HG2 -0.01 -0.06 -0.10 -0.04 2.40 2.20 2jzqA14 GLN 51 HG3 -0.05 0.02 -0.13 -0.04 2.39 2.20 2jzqA14 GLN 51 HE21 -0.01 0.01 0.04 -0.04 6.97 6.98 2jzqA14 GLN 51 HE22 0.09 0.03 0.02 -0.04 7.69 7.79 2jzqA14 LEU 52 H -0.25 0.48 -0.15 -0.55 8.37 7.90 2jzqA14 LEU 52 HA 0.15 0.07 0.47 -0.75 4.35 4.28 2jzqA14 LEU 52 HB2 -0.11 0.00 -0.05 -0.04 1.64 1.43 2jzqA14 LEU 52 HB3 -0.09 0.00 -0.09 -0.04 1.64 1.42 2jzqA14 LEU 52 HG 0.04 -0.01 -0.12 -0.04 1.64 1.51 2jzqA14 LEU 52 HD13 -0.04 0.03 -0.33 -0.04 0.93 0.55 2jzqA14 LEU 52 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.69 2jzqA14 GLU 53 H -0.15 0.49 -0.38 -0.55 8.60 8.01 2jzqA14 GLU 53 HA -0.08 0.03 0.38 -0.75 4.29 3.86 2jzqA14 GLU 53 HB2 -0.05 0.07 0.12 -0.04 2.09 2.20 2jzqA14 GLU 53 HB3 -0.04 0.08 0.08 -0.04 1.99 2.07 2jzqA14 GLU 53 HG2 -0.04 -0.01 0.09 -0.04 2.34 2.34 2jzqA14 GLU 53 HG3 -0.04 0.07 0.08 -0.04 2.34 2.41 2jzqA14 ASN 54 H -0.27 0.24 -0.56 -0.55 8.53 7.40 2jzqA14 ASN 54 HA -0.12 0.15 0.62 -0.75 4.76 4.66 2jzqA14 ASN 54 HB2 -0.54 0.09 0.07 -0.04 2.88 2.46 2jzqA14 ASN 54 HB3 -0.22 -0.04 0.11 -0.04 2.79 2.60 2jzqA14 ASN 54 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.89 2jzqA14 ASN 54 HD22 -0.06 0.03 -0.02 -0.04 7.74 7.65 2jzqA14 TYR 55 H -0.25 0.23 -0.44 -0.55 8.29 7.28 2jzqA14 TYR 55 HA -0.15 0.10 0.66 -0.75 4.56 4.42 2jzqA14 TYR 55 HB2 -0.18 0.06 0.13 -0.04 3.06 3.03 2jzqA14 TYR 55 HB3 -0.25 -0.07 0.17 -0.04 2.98 2.78 2jzqA14 TYR 55 HD2 -0.11 -0.01 -0.02 -0.04 7.15 6.97 2jzqA14 TYR 55 HE2 -0.05 -0.06 -0.06 -0.04 6.85 6.63 2jzqA14 CYS 56 H -0.08 0.10 -0.77 -0.55 8.50 7.21 2jzqA14 CYS 56 HA -0.03 -0.12 0.41 -0.75 4.58 4.09 2jzqA14 CYS 56 HB2 -0.02 0.28 -0.02 -0.04 2.97 3.17 2jzqA14 CYS 56 HB3 0.03 -0.08 -0.02 -0.04 2.97 2.85 2jzqA14 ASN 57 H 0.09 0.06 -0.20 -0.55 8.53 7.93 2jzqA14 ASN 57 HA 0.50 0.01 0.12 -0.75 4.76 4.64 2jzqA14 ASN 57 HB2 0.10 0.15 0.13 -0.04 2.88 3.22 2jzqA14 ASN 57 HB3 0.10 -0.13 0.08 -0.04 2.79 2.80 2jzqA14 ASN 57 HD21 0.06 0.45 0.33 -0.04 7.03 7.82 2jzqA14 ASN 57 HD22 0.05 -0.22 0.10 -0.04 7.74 7.63