============================================================================= 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 -4.620 -11.458 7.006 -99.200 -91.000 HIS 6 0.900 -0.327 -10.167 4.647 -99.200 -91.000 TYR 10 0.840 1.193 3.088 1.300 -99.200 -91.000 HIS 13 0.900 2.285 10.214 6.555 -99.200 -91.000 HIS 14 0.900 6.364 6.264 -1.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A19 ASP 1 H -0.01 0.00 0.13 -0.55 8.40 7.98 1ze7A19 ASP 1 HA -0.00 -0.10 0.22 -0.75 4.63 3.99 1ze7A19 ASP 1 HB2 -0.03 0.03 0.07 -0.04 2.71 2.74 1ze7A19 ASP 1 HB3 -0.02 -0.08 0.02 -0.04 2.70 2.58 1ze7A19 ALA 2 H 0.00 0.08 0.11 -0.55 8.40 8.05 1ze7A19 ALA 2 HA 0.01 0.15 0.58 -0.75 4.34 4.34 1ze7A19 ALA 2 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1ze7A19 GLU 3 H 0.01 -0.02 -0.08 -0.55 8.60 7.97 1ze7A19 GLU 3 HA 0.05 0.21 0.85 -0.75 4.29 4.65 1ze7A19 GLU 3 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.06 1ze7A19 GLU 3 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.89 1ze7A19 GLU 3 HG2 0.04 0.00 -0.03 -0.04 2.34 2.31 1ze7A19 GLU 3 HG3 0.07 0.12 -0.12 -0.04 2.34 2.37 1ze7A19 PHE 4 H 0.17 0.13 0.09 -0.55 8.34 8.18 1ze7A19 PHE 4 HA -0.07 0.08 0.33 -0.75 4.62 4.20 1ze7A19 PHE 4 HB2 -0.05 0.04 0.13 -0.04 3.15 3.23 1ze7A19 PHE 4 HB3 -0.05 -0.02 0.19 -0.04 3.06 3.14 1ze7A19 PHE 4 HD2 -0.08 0.01 -0.02 -0.04 7.28 7.15 1ze7A19 PHE 4 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.26 1ze7A19 PHE 4 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 1ze7A19 ARG 5 H -0.32 0.29 0.25 -0.55 8.46 8.13 1ze7A19 ARG 5 HA -0.37 0.18 0.88 -0.75 4.34 4.28 1ze7A19 ARG 5 HB2 -0.11 0.07 0.07 -0.04 1.90 1.90 1ze7A19 ARG 5 HB3 -0.10 -0.18 0.02 -0.04 1.80 1.50 1ze7A19 ARG 5 HG2 -0.06 0.04 -0.02 -0.04 1.67 1.59 1ze7A19 ARG 5 HG3 -0.06 0.05 -0.69 -0.04 1.67 0.93 1ze7A19 ARG 5 HD2 -0.02 0.00 -0.09 -0.04 3.22 3.07 1ze7A19 ARG 5 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.06 1ze7A19 HIS 6 H -0.28 0.24 0.14 -0.55 8.41 7.96 1ze7A19 HIS 6 HA -0.19 0.16 0.55 -0.75 4.63 4.40 1ze7A19 HIS 6 HB2 -0.08 0.02 0.06 -0.04 3.26 3.22 1ze7A19 HIS 6 HB3 -0.08 0.06 0.12 -0.04 3.20 3.26 1ze7A19 HIS 6 HD2 -0.10 0.01 0.05 -0.04 6.97 6.88 1ze7A19 HIS 6 HE1 0.14 0.02 -0.02 -0.04 7.75 7.84 1ze7A19 ASP 7 H -0.04 0.04 -0.26 -0.55 8.40 7.59 1ze7A19 ASP 7 HA 0.03 0.16 0.37 -0.75 4.63 4.44 1ze7A19 ASP 7 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 1ze7A19 ASP 7 HB3 -0.04 0.01 -0.07 -0.04 2.70 2.56 1ze7A19 SER 8 H -0.06 0.29 -0.67 -0.55 8.46 7.47 1ze7A19 SER 8 HA 0.01 0.07 0.40 -0.75 4.49 4.22 1ze7A19 SER 8 HB2 -0.06 -0.07 0.15 -0.04 3.95 3.93 1ze7A19 SER 8 HB3 -0.07 0.13 0.09 -0.04 3.93 4.04 1ze7A19 GLY 9 H 0.03 0.30 -0.64 -0.55 8.43 7.58 1ze7A19 GLY 9 HA2 0.03 0.09 0.56 -0.51 4.01 4.18 1ze7A19 GLY 9 HA3 0.04 0.01 0.35 -0.51 4.01 3.90 1ze7A19 TYR 10 H 0.13 0.56 -0.32 -0.55 8.29 8.10 1ze7A19 TYR 10 HA 0.02 0.08 0.76 -0.75 4.56 4.66 1ze7A19 TYR 10 HB2 0.01 0.08 -0.32 -0.04 3.06 2.79 1ze7A19 TYR 10 HB3 0.02 0.00 -0.07 -0.04 2.98 2.89 1ze7A19 TYR 10 HD2 0.04 -0.01 -0.16 -0.04 7.15 6.98 1ze7A19 TYR 10 HE2 0.08 0.02 -0.00 -0.04 6.85 6.91 1ze7A19 GLU 11 H -0.40 0.18 0.19 -0.55 8.60 8.02 1ze7A19 GLU 11 HA 0.13 0.25 0.94 -0.75 4.29 4.86 1ze7A19 GLU 11 HB2 -0.03 0.02 -0.14 -0.04 2.09 1.89 1ze7A19 GLU 11 HB3 0.05 -0.02 -0.10 -0.04 1.99 1.88 1ze7A19 GLU 11 HG2 0.17 -0.17 0.11 -0.04 2.34 2.41 1ze7A19 GLU 11 HG3 0.07 0.08 0.07 -0.04 2.34 2.52 1ze7A19 VAL 12 H 0.15 0.18 0.09 -0.55 8.24 8.12 1ze7A19 VAL 12 HA 0.16 0.12 0.45 -0.75 4.13 4.10 1ze7A19 VAL 12 HB -0.00 0.01 0.23 -0.04 2.12 2.31 1ze7A19 VAL 12 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1ze7A19 VAL 12 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 1ze7A19 HIS 13 H 0.16 0.37 0.32 -0.55 8.41 8.72 1ze7A19 HIS 13 HA 0.02 0.18 0.79 -0.75 4.63 4.86 1ze7A19 HIS 13 HB2 -0.06 -0.03 -0.01 -0.04 3.26 3.12 1ze7A19 HIS 13 HB3 -0.01 -0.00 -0.02 -0.04 3.20 3.12 1ze7A19 HIS 13 HD2 -0.02 -0.23 -0.64 -0.04 6.97 6.03 1ze7A19 HIS 13 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1ze7A19 HIS 14 H 0.12 0.13 0.22 -0.55 8.41 8.34 1ze7A19 HIS 14 HA 0.06 0.18 0.83 -0.75 4.63 4.95 1ze7A19 HIS 14 HB2 -0.01 0.01 0.05 -0.04 3.26 3.27 1ze7A19 HIS 14 HB3 -0.03 0.01 0.07 -0.04 3.20 3.20 1ze7A19 HIS 14 HD2 0.20 -0.02 -0.11 -0.04 6.97 7.00 1ze7A19 HIS 14 HE1 0.03 -0.01 0.05 -0.04 7.75 7.78 1ze7A19 GLN 15 H -0.60 0.14 0.13 -0.55 8.47 7.59 1ze7A19 GLN 15 HA -0.09 0.06 0.43 -0.75 4.36 4.01 1ze7A19 GLN 15 HB2 -0.34 -0.00 0.18 -0.04 2.15 1.95 1ze7A19 GLN 15 HB3 -0.13 0.02 0.02 -0.04 2.02 1.88 1ze7A19 GLN 15 HG2 -0.06 0.03 0.01 -0.04 2.40 2.34 1ze7A19 GLN 15 HG3 -0.10 -0.00 0.08 -0.04 2.39 2.33 1ze7A19 GLN 15 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.91 1ze7A19 GLN 15 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1ze7A19 LYS 16 H -0.02 0.19 0.14 -0.55 8.42 8.18 1ze7A19 LYS 16 HA -0.08 0.17 0.38 -0.75 4.32 4.04 1ze7A19 LYS 16 HB2 -0.17 0.08 0.04 -0.04 1.87 1.79 1ze7A19 LYS 16 HB3 -0.14 -0.01 0.07 -0.04 1.79 1.67 1ze7A19 LYS 16 HG2 -0.29 -0.01 0.03 -0.04 1.46 1.14 1ze7A19 LYS 16 HG3 -0.89 0.02 -0.00 -0.04 1.46 0.55 1ze7A19 LYS 16 HD2 -0.65 0.02 -0.05 -0.04 1.69 0.97 1ze7A19 LYS 16 HD3 -0.25 -0.02 -0.01 -0.04 1.68 1.35 1ze7A19 LYS 16 HE2 -0.23 -0.01 -0.04 -0.04 2.99 2.67 1ze7A19 LYS 16 HE3 -0.28 -0.03 -0.01 -0.04 2.99 2.62