============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 4 1.000 -4.021 4.205 -5.188 -99.200 -91.000 HIS 6 0.900 -9.380 3.548 1.822 -99.200 -91.000 TYR 10 0.840 -0.897 1.975 -0.409 -99.200 -91.000 HIS 13 0.900 -7.983 -2.066 1.541 -99.200 -91.000 HIS 14 0.900 -6.118 1.700 -1.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A4 ASP 1 H 0.03 0.00 0.07 -0.55 8.40 7.96 1ze9A4 ASP 1 HA 0.11 -0.06 0.09 -0.75 4.63 4.02 1ze9A4 ASP 1 HB2 0.05 0.04 -0.01 -0.04 2.71 2.75 1ze9A4 ASP 1 HB3 0.04 0.02 0.02 -0.04 2.70 2.73 1ze9A4 ALA 2 H 0.03 0.20 0.07 -0.55 8.40 8.15 1ze9A4 ALA 2 HA -0.00 0.12 0.38 -0.75 4.34 4.08 1ze9A4 ALA 2 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1ze9A4 GLU 3 H 0.01 0.05 -0.15 -0.55 8.60 7.97 1ze9A4 GLU 3 HA -0.13 0.13 0.42 -0.75 4.29 3.96 1ze9A4 GLU 3 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.02 1ze9A4 GLU 3 HB3 -0.22 0.07 0.02 -0.04 1.99 1.82 1ze9A4 GLU 3 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 1ze9A4 GLU 3 HG3 -0.04 0.05 0.02 -0.04 2.34 2.34 1ze9A4 PHE 4 H 0.17 0.02 -0.34 -0.55 8.34 7.64 1ze9A4 PHE 4 HA -0.04 0.18 0.65 -0.75 4.62 4.65 1ze9A4 PHE 4 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.13 1ze9A4 PHE 4 HB3 -0.08 -0.01 0.18 -0.04 3.06 3.11 1ze9A4 PHE 4 HD2 -0.23 -0.05 -0.03 -0.04 7.28 6.93 1ze9A4 PHE 4 HE2 0.02 0.04 0.01 -0.04 7.38 7.41 1ze9A4 PHE 4 HZ 0.15 0.14 0.03 -0.04 7.32 7.60 1ze9A4 ARG 5 H -0.11 0.41 -0.71 -0.55 8.46 7.50 1ze9A4 ARG 5 HA 0.03 0.11 0.46 -0.75 4.34 4.19 1ze9A4 ARG 5 HB2 -0.11 0.22 0.09 -0.04 1.90 2.06 1ze9A4 ARG 5 HB3 0.04 -0.05 0.03 -0.04 1.80 1.77 1ze9A4 ARG 5 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 1ze9A4 ARG 5 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 1ze9A4 ARG 5 HD2 0.03 -0.03 0.02 -0.04 3.22 3.21 1ze9A4 ARG 5 HD3 0.06 -0.03 0.15 -0.04 3.22 3.35 1ze9A4 HIS 6 H -0.09 0.07 -0.68 -0.55 8.41 7.16 1ze9A4 HIS 6 HA 0.01 0.21 0.79 -0.75 4.63 4.89 1ze9A4 HIS 6 HB2 -0.13 -0.04 0.03 -0.04 3.26 3.09 1ze9A4 HIS 6 HB3 -0.01 0.24 0.10 -0.04 3.20 3.49 1ze9A4 HIS 6 HD2 0.05 0.14 -0.45 -0.04 6.97 6.67 1ze9A4 HIS 6 HE1 0.09 -0.01 -0.02 -0.04 7.75 7.76 1ze9A4 ASP 7 H 0.07 0.30 -0.48 -0.55 8.40 7.75 1ze9A4 ASP 7 HA 0.04 0.07 0.35 -0.75 4.63 4.33 1ze9A4 ASP 7 HB2 0.02 -0.02 0.02 -0.04 2.71 2.69 1ze9A4 ASP 7 HB3 0.03 0.08 0.12 -0.04 2.70 2.89 1ze9A4 SER 8 H 0.06 0.13 -0.36 -0.55 8.46 7.74 1ze9A4 SER 8 HA 0.04 0.18 0.62 -0.75 4.49 4.57 1ze9A4 SER 8 HB2 0.04 0.03 0.01 -0.04 3.95 3.99 1ze9A4 SER 8 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 1ze9A4 GLY 9 H 0.06 0.31 -0.95 -0.55 8.43 7.31 1ze9A4 GLY 9 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 1ze9A4 GLY 9 HA3 0.02 0.01 0.34 -0.51 4.01 3.88 1ze9A4 TYR 10 H 0.17 0.10 0.06 -0.55 8.29 8.07 1ze9A4 TYR 10 HA -0.01 0.08 0.55 -0.75 4.56 4.43 1ze9A4 TYR 10 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 1ze9A4 TYR 10 HB3 0.00 -0.02 0.04 -0.04 2.98 2.96 1ze9A4 TYR 10 HD2 0.01 0.06 -0.08 -0.04 7.15 7.10 1ze9A4 TYR 10 HE2 0.11 -0.03 -0.19 -0.04 6.85 6.70 1ze9A4 GLU 11 H -0.06 0.11 0.18 -0.55 8.60 8.27 1ze9A4 GLU 11 HA 0.05 0.29 0.92 -0.75 4.29 4.80 1ze9A4 GLU 11 HB2 -0.47 -0.17 0.07 -0.04 2.09 1.48 1ze9A4 GLU 11 HB3 -0.13 0.03 0.12 -0.04 1.99 1.97 1ze9A4 GLU 11 HG2 -0.15 0.02 -0.07 -0.04 2.34 2.11 1ze9A4 GLU 11 HG3 -0.06 0.14 -0.52 -0.04 2.34 1.86 1ze9A4 VAL 12 H -0.07 0.18 0.17 -0.55 8.24 7.97 1ze9A4 VAL 12 HA 0.09 0.17 0.33 -0.75 4.13 3.97 1ze9A4 VAL 12 HB 0.03 0.04 0.12 -0.04 2.12 2.26 1ze9A4 VAL 12 HG13 0.02 -0.01 0.06 -0.04 0.97 1.00 1ze9A4 VAL 12 HG23 0.05 0.02 -0.00 -0.04 0.95 0.98 1ze9A4 HIS 13 H -0.14 0.07 0.00 -0.55 8.41 7.80 1ze9A4 HIS 13 HA 0.02 0.13 0.31 -0.75 4.63 4.34 1ze9A4 HIS 13 HB2 -0.03 0.06 0.10 -0.04 3.26 3.36 1ze9A4 HIS 13 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 1ze9A4 HIS 13 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 1ze9A4 HIS 13 HE1 0.37 0.03 -0.06 -0.04 7.75 8.05 1ze9A4 HIS 14 H 0.11 0.12 -1.05 -0.55 8.41 7.04 1ze9A4 HIS 14 HA 0.06 0.17 0.48 -0.75 4.63 4.60 1ze9A4 HIS 14 HB2 -0.19 -0.15 -0.04 -0.04 3.26 2.84 1ze9A4 HIS 14 HB3 -0.68 0.06 0.02 -0.04 3.20 2.56 1ze9A4 HIS 14 HD2 -0.53 0.01 0.09 -0.04 6.97 6.50 1ze9A4 HIS 14 HE1 -0.46 0.04 0.14 -0.04 7.75 7.43 1ze9A4 GLN 15 H 0.21 0.44 -0.34 -0.55 8.47 8.23 1ze9A4 GLN 15 HA 0.39 0.08 0.58 -0.75 4.36 4.65 1ze9A4 GLN 15 HB2 0.13 0.11 0.24 -0.04 2.15 2.59 1ze9A4 GLN 15 HB3 0.13 -0.05 0.11 -0.04 2.02 2.16 1ze9A4 GLN 15 HG2 0.21 -0.01 -0.00 -0.04 2.40 2.56 1ze9A4 GLN 15 HG3 0.25 0.06 0.13 -0.04 2.39 2.78 1ze9A4 GLN 15 HE21 0.09 0.16 0.14 -0.04 6.97 7.31 1ze9A4 GLN 15 HE22 0.05 -0.05 0.04 -0.04 7.69 7.69 1ze9A4 LYS 16 H 0.28 0.56 0.07 -0.55 8.42 8.78 1ze9A4 LYS 16 HA 0.10 0.14 0.37 -0.75 4.32 4.18 1ze9A4 LYS 16 HB2 0.03 -0.03 0.02 -0.04 1.87 1.86 1ze9A4 LYS 16 HB3 0.04 0.14 -0.30 -0.04 1.79 1.63 1ze9A4 LYS 16 HG2 0.05 0.05 -0.06 -0.04 1.46 1.45 1ze9A4 LYS 16 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.29 1ze9A4 LYS 16 HD2 -0.00 -0.02 -0.39 -0.04 1.69 1.24 1ze9A4 LYS 16 HD3 -0.23 -0.04 -0.05 -0.04 1.68 1.31 1ze9A4 LYS 16 HE2 -0.10 -0.07 -0.04 -0.04 2.99 2.74 1ze9A4 LYS 16 HE3 -0.03 -0.00 -0.09 -0.04 2.99 2.83