============================================================================= 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 -10.221 -5.758 -4.999 -99.200 -91.000 HIS 6 0.900 -5.822 -8.422 4.480 -99.200 -91.000 TYR 10 0.840 -5.048 1.054 -2.316 -99.200 -91.000 HIS 13 0.900 -4.887 4.430 -11.784 -99.200 -91.000 HIS 14 0.900 -3.278 10.741 -7.610 -99.200 -91.000 PHE 19 1.000 1.627 2.906 -2.479 -99.200 -91.000 PHE 20 1.000 8.023 0.931 -10.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjbA4 ASP 1 HA 0.13 -0.23 0.20 -0.75 4.63 3.98 1bjbA4 ASP 1 HB2 0.06 0.06 -0.00 -0.04 2.71 2.78 1bjbA4 ASP 1 HB3 0.09 -0.03 -0.09 -0.04 2.70 2.63 1bjbA4 ALA 2 H 0.21 -0.16 0.01 -0.55 8.40 7.91 1bjbA4 ALA 2 HA 0.06 0.18 0.51 -0.75 4.34 4.34 1bjbA4 ALA 2 HB3 0.21 0.03 -0.01 -0.04 1.41 1.59 1bjbA4 GLU 3 H 0.15 -0.06 0.21 -0.55 8.60 8.36 1bjbA4 GLU 3 HA -0.06 0.12 0.49 -0.75 4.29 4.09 1bjbA4 GLU 3 HB2 -0.19 0.03 0.15 -0.04 2.09 2.04 1bjbA4 GLU 3 HB3 -0.17 0.23 -0.14 -0.04 1.99 1.87 1bjbA4 GLU 3 HG2 -0.26 0.10 -0.09 -0.04 2.34 2.05 1bjbA4 GLU 3 HG3 -0.37 -0.08 -0.13 -0.04 2.34 1.72 1bjbA4 PHE 4 H 0.25 -0.14 0.20 -0.55 8.34 8.11 1bjbA4 PHE 4 HA 0.05 0.10 0.49 -0.75 4.62 4.50 1bjbA4 PHE 4 HB2 0.08 0.00 0.10 -0.04 3.15 3.29 1bjbA4 PHE 4 HB3 0.12 0.08 -0.08 -0.04 3.06 3.13 1bjbA4 PHE 4 HD2 0.05 -0.05 -0.17 -0.04 7.28 7.07 1bjbA4 PHE 4 HE2 0.02 0.08 -0.05 -0.04 7.38 7.39 1bjbA4 PHE 4 HZ 0.02 0.05 -0.04 -0.04 7.32 7.31 1bjbA4 ARG 5 H 0.26 0.06 -0.05 -0.55 8.46 8.18 1bjbA4 ARG 5 HA 0.26 0.23 0.76 -0.75 4.34 4.84 1bjbA4 ARG 5 HB2 0.10 0.10 0.18 -0.04 1.90 2.24 1bjbA4 ARG 5 HB3 0.15 0.04 0.01 -0.04 1.80 1.96 1bjbA4 ARG 5 HG2 0.16 -0.05 -0.11 -0.04 1.67 1.63 1bjbA4 ARG 5 HG3 0.10 0.11 0.01 -0.04 1.67 1.85 1bjbA4 ARG 5 HD2 0.23 -0.22 0.03 -0.04 3.22 3.22 1bjbA4 ARG 5 HD3 0.14 0.04 0.04 -0.04 3.22 3.39 1bjbA4 HIS 6 H 0.18 -0.07 -0.65 -0.55 8.41 7.33 1bjbA4 HIS 6 HA 0.03 0.25 0.72 -0.75 4.63 4.88 1bjbA4 HIS 6 HB2 0.04 0.05 -0.21 -0.04 3.26 3.11 1bjbA4 HIS 6 HB3 0.01 -0.16 -0.03 -0.04 3.20 2.98 1bjbA4 HIS 6 HD2 0.01 0.00 -0.04 -0.04 6.97 6.91 1bjbA4 HIS 6 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1bjbA4 ASP 7 H 0.11 0.12 -0.01 -0.55 8.40 8.07 1bjbA4 ASP 7 HA 0.07 0.24 0.76 -0.75 4.63 4.95 1bjbA4 ASP 7 HB2 -0.10 0.10 0.20 -0.04 2.71 2.88 1bjbA4 ASP 7 HB3 -0.04 0.04 0.19 -0.04 2.70 2.84 1bjbA4 SER 8 H 0.07 -0.04 -0.62 -0.55 8.46 7.32 1bjbA4 SER 8 HA 0.03 0.05 0.32 -0.75 4.49 4.14 1bjbA4 SER 8 HB2 -0.16 0.15 -0.16 -0.04 3.95 3.74 1bjbA4 SER 8 HB3 -0.35 -0.04 0.14 -0.04 3.93 3.64 1bjbA4 GLY 9 H -0.07 0.05 -0.06 -0.55 8.43 7.80 1bjbA4 GLY 9 HA2 -0.19 0.16 0.47 -0.51 4.01 3.93 1bjbA4 GLY 9 HA3 -0.35 -0.11 0.21 -0.51 4.01 3.25 1bjbA4 TYR 10 H -0.01 0.20 -0.36 -0.55 8.29 7.57 1bjbA4 TYR 10 HA 0.31 -0.00 0.33 -0.75 4.56 4.45 1bjbA4 TYR 10 HB2 0.13 -0.01 0.06 -0.04 3.06 3.20 1bjbA4 TYR 10 HB3 0.17 -0.02 -0.03 -0.04 2.98 3.06 1bjbA4 TYR 10 HD2 0.13 0.03 -0.39 -0.04 7.15 6.88 1bjbA4 TYR 10 HE2 0.15 -0.10 -0.09 -0.04 6.85 6.77 1bjbA4 GLU 11 H 0.35 0.15 0.15 -0.55 8.60 8.71 1bjbA4 GLU 11 HA 0.30 0.13 0.90 -0.75 4.29 4.86 1bjbA4 GLU 11 HB2 0.18 -0.01 0.11 -0.04 2.09 2.32 1bjbA4 GLU 11 HB3 0.25 0.01 -0.06 -0.04 1.99 2.15 1bjbA4 GLU 11 HG2 0.19 0.19 -0.19 -0.04 2.34 2.49 1bjbA4 GLU 11 HG3 0.18 0.01 -0.03 -0.04 2.34 2.46 1bjbA4 VAL 12 H 0.42 0.09 0.13 -0.55 8.24 8.32 1bjbA4 VAL 12 HA 0.16 0.27 0.83 -0.75 4.13 4.63 1bjbA4 VAL 12 HB 0.43 0.03 0.02 -0.04 2.12 2.55 1bjbA4 VAL 12 HG13 0.16 -0.05 -0.03 -0.04 0.97 1.01 1bjbA4 VAL 12 HG23 0.09 0.06 -0.17 -0.04 0.95 0.90 1bjbA4 HIS 13 H 0.28 0.09 0.17 -0.55 8.41 8.40 1bjbA4 HIS 13 HA 0.02 0.05 0.36 -0.75 4.63 4.30 1bjbA4 HIS 13 HB2 0.09 0.26 0.27 -0.04 3.26 3.84 1bjbA4 HIS 13 HB3 -0.02 0.02 0.18 -0.04 3.20 3.34 1bjbA4 HIS 13 HD2 0.10 -0.38 -0.29 -0.04 6.97 6.36 1bjbA4 HIS 13 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 1bjbA4 HIS 14 H 0.27 -0.04 -0.58 -0.55 8.41 7.52 1bjbA4 HIS 14 HA 0.00 0.29 0.75 -0.75 4.63 4.92 1bjbA4 HIS 14 HB2 0.01 -0.07 0.15 -0.04 3.26 3.31 1bjbA4 HIS 14 HB3 -0.01 0.08 0.12 -0.04 3.20 3.35 1bjbA4 HIS 14 HD2 0.04 0.25 -0.10 -0.04 6.97 7.12 1bjbA4 HIS 14 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 1bjbA4 GLN 15 H 0.08 0.23 0.11 -0.55 8.47 8.34 1bjbA4 GLN 15 HA -0.23 0.12 0.39 -0.75 4.36 3.89 1bjbA4 GLN 15 HB2 -0.02 0.01 0.01 -0.04 2.15 2.11 1bjbA4 GLN 15 HB3 -0.12 0.08 0.05 -0.04 2.02 1.99 1bjbA4 GLN 15 HG2 0.03 0.06 0.04 -0.04 2.40 2.49 1bjbA4 GLN 15 HG3 0.05 -0.06 0.10 -0.04 2.39 2.44 1bjbA4 GLN 15 HE21 0.12 -0.06 0.01 -0.04 6.97 7.00 1bjbA4 GLN 15 HE22 0.11 0.05 -0.00 -0.04 7.69 7.81 1bjbA4 GLU 16 H -0.14 -0.10 -0.65 -0.55 8.60 7.17 1bjbA4 GLU 16 HA -0.21 0.18 0.31 -0.75 4.29 3.82 1bjbA4 GLU 16 HB2 0.16 -0.12 0.13 -0.04 2.09 2.22 1bjbA4 GLU 16 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 1bjbA4 GLU 16 HG2 -0.02 0.10 -0.19 -0.04 2.34 2.19 1bjbA4 GLU 16 HG3 0.11 0.16 0.04 -0.04 2.34 2.61 1bjbA4 LEU 17 H -0.13 0.33 -0.31 -0.55 8.37 7.71 1bjbA4 LEU 17 HA 0.04 0.15 0.62 -0.75 4.35 4.40 1bjbA4 LEU 17 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 1bjbA4 LEU 17 HB3 -0.06 0.01 0.07 -0.04 1.64 1.62 1bjbA4 LEU 17 HG -0.07 0.07 0.03 -0.04 1.64 1.63 1bjbA4 LEU 17 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 1bjbA4 LEU 17 HD23 -0.06 0.00 0.08 -0.04 0.89 0.87 1bjbA4 VAL 18 H -0.26 0.20 -0.45 -0.55 8.24 7.18 1bjbA4 VAL 18 HA -0.00 0.06 0.51 -0.75 4.13 3.95 1bjbA4 VAL 18 HB -0.25 0.12 0.14 -0.04 2.12 2.09 1bjbA4 VAL 18 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 1bjbA4 VAL 18 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.88 1bjbA4 PHE 19 H -0.26 0.34 -0.52 -0.55 8.34 7.34 1bjbA4 PHE 19 HA 0.04 0.09 0.48 -0.75 4.62 4.47 1bjbA4 PHE 19 HB2 0.07 0.18 0.08 -0.04 3.15 3.44 1bjbA4 PHE 19 HB3 0.04 -0.02 0.07 -0.04 3.06 3.12 1bjbA4 PHE 19 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 1bjbA4 PHE 19 HE2 0.15 -0.04 -0.10 -0.04 7.38 7.35 1bjbA4 PHE 19 HZ 0.16 -0.06 -0.13 -0.04 7.32 7.25 1bjbA4 PHE 20 H 0.23 0.15 -0.52 -0.55 8.34 7.64 1bjbA4 PHE 20 HA 0.05 0.13 0.60 -0.75 4.62 4.65 1bjbA4 PHE 20 HB2 0.02 0.01 0.11 -0.04 3.15 3.25 1bjbA4 PHE 20 HB3 0.00 0.09 0.28 -0.04 3.06 3.39 1bjbA4 PHE 20 HD2 -0.00 0.05 0.05 -0.04 7.28 7.33 1bjbA4 PHE 20 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 1bjbA4 PHE 20 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 1bjbA4 ALA 21 H 0.06 0.56 0.09 -0.55 8.40 8.57 1bjbA4 ALA 21 HA -0.55 -0.00 0.39 -0.75 4.34 3.43 1bjbA4 ALA 21 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 1bjbA4 GLU 22 H -0.01 0.22 -0.60 -0.55 8.60 7.67 1bjbA4 GLU 22 HA -0.01 0.05 0.36 -0.75 4.29 3.93 1bjbA4 GLU 22 HB2 0.09 -0.01 0.13 -0.04 2.09 2.26 1bjbA4 GLU 22 HB3 0.12 -0.04 0.13 -0.04 1.99 2.15 1bjbA4 GLU 22 HG2 0.03 0.04 -0.37 -0.04 2.34 2.00 1bjbA4 GLU 22 HG3 0.05 -0.06 -0.02 -0.04 2.34 2.26 1bjbA4 ASP 23 H -0.06 0.20 -0.49 -0.55 8.40 7.51 1bjbA4 ASP 23 HA -0.03 0.03 0.45 -0.75 4.63 4.33 1bjbA4 ASP 23 HB2 -0.04 0.12 0.24 -0.04 2.71 2.99 1bjbA4 ASP 23 HB3 -0.03 -0.05 -0.00 -0.04 2.70 2.58 1bjbA4 VAL 24 H -0.28 0.49 -0.04 -0.55 8.24 7.86 1bjbA4 VAL 24 HA -0.13 -0.03 0.37 -0.75 4.13 3.59 1bjbA4 VAL 24 HB -0.35 0.09 0.16 -0.04 2.12 1.98 1bjbA4 VAL 24 HG13 -0.13 -0.05 -0.11 -0.04 0.97 0.64 1bjbA4 VAL 24 HG23 -0.69 0.01 0.01 -0.04 0.95 0.23 1bjbA4 GLY 25 H -0.12 0.70 -0.15 -0.55 8.43 8.31 1bjbA4 GLY 25 HA2 -0.04 0.13 0.20 -0.51 4.01 3.79 1bjbA4 GLY 25 HA3 -0.05 -0.04 0.70 -0.51 4.01 4.11 1bjbA4 SER 26 H -0.03 0.06 0.05 -0.55 8.46 7.98 1bjbA4 SER 26 HA -0.03 0.19 0.59 -0.75 4.49 4.49 1bjbA4 SER 26 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.91 1bjbA4 SER 26 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 1bjbA4 ASN 27 H -0.04 0.21 -0.07 -0.55 8.53 8.09 1bjbA4 ASN 27 HA -0.02 0.06 0.27 -0.75 4.76 4.31 1bjbA4 ASN 27 HB2 -0.01 -0.03 -0.21 -0.04 2.88 2.59 1bjbA4 ASN 27 HB3 -0.01 0.14 0.06 -0.04 2.79 2.94 1bjbA4 ASN 27 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1bjbA4 ASN 27 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 1bjbA4 LYS 28 H -0.02 -0.16 -0.83 -0.55 8.42 6.86 1bjbA4 LYS 28 HA -0.01 0.02 0.10 -0.75 4.32 3.68 1bjbA4 LYS 28 HB2 -0.01 0.16 0.02 -0.04 1.87 2.00 1bjbA4 LYS 28 HB3 -0.01 0.01 0.03 -0.04 1.79 1.77 1bjbA4 LYS 28 HG2 -0.02 -0.11 -0.46 -0.04 1.46 0.83 1bjbA4 LYS 28 HG3 -0.01 0.04 -0.11 -0.04 1.46 1.34 1bjbA4 LYS 28 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 1bjbA4 LYS 28 HD3 -0.02 -0.15 -0.01 -0.04 1.68 1.46 1bjbA4 LYS 28 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1bjbA4 LYS 28 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95