============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 -17.586 1.508 -6.600 -99.200 -91.000 HIS 6 0.900 -16.049 3.219 0.384 -99.200 -91.000 TYR 10 0.840 -9.376 5.810 -6.383 -99.200 -91.000 HIS 13 0.900 -5.324 4.690 -11.642 -99.200 -91.000 HIS 14 0.900 -1.335 10.809 -9.345 -99.200 -91.000 PHE 19 1.000 1.663 2.938 -2.191 -99.200 -91.000 PHE 20 1.000 7.784 -0.175 -10.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjbA6 ASP 1 HA -0.10 -0.08 0.18 -0.75 4.63 3.88 1bjbA6 ASP 1 HB2 -0.17 0.06 -0.01 -0.04 2.71 2.55 1bjbA6 ASP 1 HB3 0.09 0.07 -0.17 -0.04 2.70 2.65 1bjbA6 ALA 2 H -0.12 -0.00 0.08 -0.55 8.40 7.81 1bjbA6 ALA 2 HA 0.02 0.19 0.52 -0.75 4.34 4.32 1bjbA6 ALA 2 HB3 0.22 -0.03 0.14 -0.04 1.41 1.70 1bjbA6 GLU 3 H -0.11 -0.13 0.13 -0.55 8.60 7.95 1bjbA6 GLU 3 HA -1.60 0.13 0.25 -0.75 4.29 2.32 1bjbA6 GLU 3 HB2 -0.15 0.00 0.16 -0.04 2.09 2.07 1bjbA6 GLU 3 HB3 -0.15 0.27 -0.00 -0.04 1.99 2.07 1bjbA6 GLU 3 HG2 0.04 -0.10 -0.17 -0.04 2.34 2.07 1bjbA6 GLU 3 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.25 1bjbA6 PHE 4 H -0.57 -0.11 0.16 -0.55 8.34 7.27 1bjbA6 PHE 4 HA -0.03 0.33 0.78 -0.75 4.62 4.94 1bjbA6 PHE 4 HB2 0.01 0.17 0.03 -0.04 3.15 3.32 1bjbA6 PHE 4 HB3 -0.03 0.10 0.06 -0.04 3.06 3.15 1bjbA6 PHE 4 HD2 -0.03 -0.01 0.03 -0.04 7.28 7.23 1bjbA6 PHE 4 HE2 -0.03 0.05 0.07 -0.04 7.38 7.43 1bjbA6 PHE 4 HZ -0.02 0.09 0.06 -0.04 7.32 7.41 1bjbA6 ARG 5 H -1.07 0.06 0.07 -0.55 8.46 6.96 1bjbA6 ARG 5 HA 0.08 -0.00 0.36 -0.75 4.34 4.02 1bjbA6 ARG 5 HB2 -0.48 -0.00 0.09 -0.04 1.90 1.47 1bjbA6 ARG 5 HB3 -0.29 0.08 -0.02 -0.04 1.80 1.53 1bjbA6 ARG 5 HG2 -0.28 0.08 0.02 -0.04 1.67 1.45 1bjbA6 ARG 5 HG3 -0.62 -0.07 0.10 -0.04 1.67 1.04 1bjbA6 ARG 5 HD2 -0.43 0.05 0.00 -0.04 3.22 2.80 1bjbA6 ARG 5 HD3 -0.52 -0.02 -0.01 -0.04 3.22 2.62 1bjbA6 HIS 6 H 0.06 -0.10 -1.35 -0.55 8.41 6.47 1bjbA6 HIS 6 HA 0.01 0.14 0.39 -0.75 4.63 4.42 1bjbA6 HIS 6 HB2 0.01 0.06 -0.19 -0.04 3.26 3.09 1bjbA6 HIS 6 HB3 0.01 0.07 -0.10 -0.04 3.20 3.13 1bjbA6 HIS 6 HD2 -0.19 -0.21 -0.41 -0.04 6.97 6.11 1bjbA6 HIS 6 HE1 -0.04 0.14 -0.05 -0.04 7.75 7.76 1bjbA6 ASP 7 H 0.16 0.06 -0.10 -0.55 8.40 7.97 1bjbA6 ASP 7 HA 0.12 0.07 0.31 -0.75 4.63 4.37 1bjbA6 ASP 7 HB2 0.07 -0.01 0.20 -0.04 2.71 2.92 1bjbA6 ASP 7 HB3 0.08 0.20 0.05 -0.04 2.70 2.99 1bjbA6 SER 8 H 0.16 0.30 0.21 -0.55 8.46 8.58 1bjbA6 SER 8 HA 0.10 0.11 0.52 -0.75 4.49 4.46 1bjbA6 SER 8 HB2 0.07 0.10 -0.15 -0.04 3.95 3.94 1bjbA6 SER 8 HB3 0.10 -0.01 0.19 -0.04 3.93 4.16 1bjbA6 GLY 9 H 0.22 0.01 0.15 -0.55 8.43 8.26 1bjbA6 GLY 9 HA2 0.23 0.17 0.68 -0.51 4.01 4.57 1bjbA6 GLY 9 HA3 0.35 -0.12 -0.02 -0.51 4.01 3.71 1bjbA6 TYR 10 H 0.42 0.06 0.16 -0.55 8.29 8.37 1bjbA6 TYR 10 HA 0.14 0.21 0.52 -0.75 4.56 4.68 1bjbA6 TYR 10 HB2 0.21 0.00 0.14 -0.04 3.06 3.37 1bjbA6 TYR 10 HB3 0.13 0.09 -0.28 -0.04 2.98 2.87 1bjbA6 TYR 10 HD2 0.07 -0.02 -0.02 -0.04 7.15 7.14 1bjbA6 TYR 10 HE2 0.03 0.19 -0.01 -0.04 6.85 7.01 1bjbA6 GLU 11 H -0.05 0.09 0.14 -0.55 8.60 8.23 1bjbA6 GLU 11 HA -0.43 0.22 0.50 -0.75 4.29 3.83 1bjbA6 GLU 11 HB2 -0.12 -0.05 0.21 -0.04 2.09 2.09 1bjbA6 GLU 11 HB3 -0.09 0.22 -0.17 -0.04 1.99 1.91 1bjbA6 GLU 11 HG2 -0.23 -0.13 -0.17 -0.04 2.34 1.77 1bjbA6 GLU 11 HG3 -0.22 0.02 -0.04 -0.04 2.34 2.07 1bjbA6 VAL 12 H -0.82 0.07 0.12 -0.55 8.24 7.06 1bjbA6 VAL 12 HA 0.13 0.13 0.39 -0.75 4.13 4.02 1bjbA6 VAL 12 HB -0.04 -0.04 0.37 -0.04 2.12 2.37 1bjbA6 VAL 12 HG13 -0.03 0.04 -0.02 -0.04 0.97 0.92 1bjbA6 VAL 12 HG23 -0.14 0.04 -0.18 -0.04 0.95 0.62 1bjbA6 HIS 13 H 0.06 0.34 -0.93 -0.55 8.41 7.33 1bjbA6 HIS 13 HA -0.07 0.01 0.20 -0.75 4.63 4.02 1bjbA6 HIS 13 HB2 0.07 0.26 0.29 -0.04 3.26 3.84 1bjbA6 HIS 13 HB3 -0.04 0.03 0.17 -0.04 3.20 3.32 1bjbA6 HIS 13 HD2 0.01 0.05 -0.02 -0.04 6.97 6.97 1bjbA6 HIS 13 HE1 0.13 -0.03 0.00 -0.04 7.75 7.80 1bjbA6 HIS 14 H 0.03 0.01 -0.01 -0.55 8.41 7.89 1bjbA6 HIS 14 HA -0.06 0.27 0.74 -0.75 4.63 4.82 1bjbA6 HIS 14 HB2 -0.05 -0.09 0.06 -0.04 3.26 3.14 1bjbA6 HIS 14 HB3 -0.05 0.06 0.03 -0.04 3.20 3.20 1bjbA6 HIS 14 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.89 1bjbA6 HIS 14 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1bjbA6 GLN 15 H -0.01 0.21 0.18 -0.55 8.47 8.31 1bjbA6 GLN 15 HA -0.24 0.11 0.45 -0.75 4.36 3.92 1bjbA6 GLN 15 HB2 -0.13 0.01 0.19 -0.04 2.15 2.17 1bjbA6 GLN 15 HB3 -0.07 0.08 0.04 -0.04 2.02 2.03 1bjbA6 GLN 15 HG2 0.06 0.08 0.05 -0.04 2.40 2.55 1bjbA6 GLN 15 HG3 0.01 0.03 0.08 -0.04 2.39 2.47 1bjbA6 GLN 15 HE21 0.03 0.04 0.02 -0.04 6.97 7.02 1bjbA6 GLN 15 HE22 -0.04 0.06 0.04 -0.04 7.69 7.70 1bjbA6 GLU 16 H -0.36 0.13 -0.03 -0.55 8.60 7.80 1bjbA6 GLU 16 HA -0.78 0.11 0.37 -0.75 4.29 3.24 1bjbA6 GLU 16 HB2 -0.16 0.04 0.16 -0.04 2.09 2.09 1bjbA6 GLU 16 HB3 -0.20 -0.06 -0.00 -0.04 1.99 1.68 1bjbA6 GLU 16 HG2 -0.06 0.03 -0.18 -0.04 2.34 2.09 1bjbA6 GLU 16 HG3 0.05 0.04 0.08 -0.04 2.34 2.46 1bjbA6 LEU 17 H -0.29 0.18 -0.59 -0.55 8.37 7.12 1bjbA6 LEU 17 HA -0.05 0.09 0.63 -0.75 4.35 4.26 1bjbA6 LEU 17 HB2 -0.13 0.07 -0.02 -0.04 1.64 1.52 1bjbA6 LEU 17 HB3 -0.14 0.10 0.06 -0.04 1.64 1.62 1bjbA6 LEU 17 HG -0.17 -0.13 -0.24 -0.04 1.64 1.06 1bjbA6 LEU 17 HD13 -0.17 0.03 -0.06 -0.04 0.93 0.69 1bjbA6 LEU 17 HD23 -0.16 -0.03 -0.17 -0.04 0.89 0.49 1bjbA6 VAL 18 H -0.30 0.37 -0.03 -0.55 8.24 7.73 1bjbA6 VAL 18 HA 0.03 0.05 0.49 -0.75 4.13 3.94 1bjbA6 VAL 18 HB -0.07 0.10 0.15 -0.04 2.12 2.26 1bjbA6 VAL 18 HG13 0.09 0.00 -0.00 -0.04 0.97 1.01 1bjbA6 VAL 18 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.88 1bjbA6 PHE 19 H -0.27 0.38 -0.45 -0.55 8.34 7.45 1bjbA6 PHE 19 HA 0.02 0.08 0.42 -0.75 4.62 4.39 1bjbA6 PHE 19 HB2 0.05 0.20 0.04 -0.04 3.15 3.40 1bjbA6 PHE 19 HB3 0.02 -0.02 0.06 -0.04 3.06 3.08 1bjbA6 PHE 19 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.17 1bjbA6 PHE 19 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 1bjbA6 PHE 19 HZ -0.00 -0.03 -0.09 -0.04 7.32 7.16 1bjbA6 PHE 20 H 0.20 0.20 -0.54 -0.55 8.34 7.65 1bjbA6 PHE 20 HA 0.05 0.10 0.57 -0.75 4.62 4.58 1bjbA6 PHE 20 HB2 -0.00 0.02 0.13 -0.04 3.15 3.26 1bjbA6 PHE 20 HB3 -0.02 0.43 0.26 -0.04 3.06 3.68 1bjbA6 PHE 20 HD2 -0.00 0.02 -0.21 -0.04 7.28 7.05 1bjbA6 PHE 20 HE2 -0.00 -0.08 -0.08 -0.04 7.38 7.18 1bjbA6 PHE 20 HZ -0.00 0.03 -0.05 -0.04 7.32 7.26 1bjbA6 ALA 21 H 0.24 0.79 0.08 -0.55 8.40 8.96 1bjbA6 ALA 21 HA 0.17 -0.23 0.49 -0.75 4.34 4.01 1bjbA6 ALA 21 HB3 0.10 0.08 0.11 -0.04 1.41 1.65 1bjbA6 GLU 22 H 0.10 0.25 -0.69 -0.55 8.60 7.72 1bjbA6 GLU 22 HA 0.03 0.07 0.47 -0.75 4.29 4.10 1bjbA6 GLU 22 HB2 0.11 0.02 0.15 -0.04 2.09 2.33 1bjbA6 GLU 22 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 1bjbA6 GLU 22 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 1bjbA6 GLU 22 HG3 0.09 0.04 0.02 -0.04 2.34 2.45 1bjbA6 ASP 23 H -0.07 0.20 -0.50 -0.55 8.40 7.49 1bjbA6 ASP 23 HA -0.07 0.14 0.74 -0.75 4.63 4.69 1bjbA6 ASP 23 HB2 -0.21 0.05 0.23 -0.04 2.71 2.73 1bjbA6 ASP 23 HB3 -0.16 -0.05 0.01 -0.04 2.70 2.46 1bjbA6 VAL 24 H -0.28 0.53 0.18 -0.55 8.24 8.12 1bjbA6 VAL 24 HA -0.12 0.19 0.74 -0.75 4.13 4.19 1bjbA6 VAL 24 HB -0.23 -0.18 -0.03 -0.04 2.12 1.64 1bjbA6 VAL 24 HG13 -0.03 0.00 0.01 -0.04 0.97 0.90 1bjbA6 VAL 24 HG23 -0.81 0.05 -0.02 -0.04 0.95 0.13 1bjbA6 GLY 25 H -0.03 0.06 0.06 -0.55 8.43 7.98 1bjbA6 GLY 25 HA2 0.05 -0.05 0.42 -0.51 4.01 3.92 1bjbA6 GLY 25 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1bjbA6 SER 26 H 0.13 -0.18 -0.18 -0.55 8.46 7.69 1bjbA6 SER 26 HA 0.04 0.21 0.66 -0.75 4.49 4.66 1bjbA6 SER 26 HB2 0.06 -0.00 0.03 -0.04 3.95 4.00 1bjbA6 SER 26 HB3 0.04 0.23 -0.07 -0.04 3.93 4.09 1bjbA6 ASN 27 H 0.16 0.18 0.06 -0.55 8.53 8.39 1bjbA6 ASN 27 HA 0.02 0.20 0.52 -0.75 4.76 4.74 1bjbA6 ASN 27 HB2 -0.04 0.04 0.12 -0.04 2.88 2.96 1bjbA6 ASN 27 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 1bjbA6 ASN 27 HD21 -0.33 0.02 -0.24 -0.04 7.03 6.43 1bjbA6 ASN 27 HD22 -0.77 0.02 -0.14 -0.04 7.74 6.82 1bjbA6 LYS 28 H 0.18 -0.13 -0.54 -0.55 8.42 7.37 1bjbA6 LYS 28 HA 0.19 -0.04 0.09 -0.75 4.32 3.81 1bjbA6 LYS 28 HB2 -0.03 0.22 -0.33 -0.04 1.87 1.69 1bjbA6 LYS 28 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 1bjbA6 LYS 28 HG2 0.00 0.03 -0.08 -0.04 1.46 1.37 1bjbA6 LYS 28 HG3 0.04 -0.05 -0.04 -0.04 1.46 1.37 1bjbA6 LYS 28 HD2 0.04 0.01 -0.11 -0.04 1.69 1.59 1bjbA6 LYS 28 HD3 0.06 -0.17 -0.35 -0.04 1.68 1.19 1bjbA6 LYS 28 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 1bjbA6 LYS 28 HE3 0.02 0.06 -0.06 -0.04 2.99 2.97