============================================================================= 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 -12.714 -6.957 -1.197 -99.200 -91.000 HIS 6 0.900 -10.847 -0.252 4.498 -99.200 -91.000 TYR 10 0.840 -5.786 1.310 -2.508 -99.200 -91.000 HIS 13 0.900 -5.325 4.534 -11.190 -99.200 -91.000 HIS 14 0.900 -2.647 11.091 -7.888 -99.200 -91.000 PHE 19 1.000 1.571 2.951 -2.473 -99.200 -91.000 PHE 20 1.000 7.934 1.250 -10.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjbA12 ASP 1 HA 0.01 -0.15 0.18 -0.75 4.63 3.92 1bjbA12 ASP 1 HB2 0.00 0.02 0.01 -0.04 2.71 2.70 1bjbA12 ASP 1 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 1bjbA12 ALA 2 H 0.01 0.01 -0.06 -0.55 8.40 7.80 1bjbA12 ALA 2 HA 0.01 0.21 0.56 -0.75 4.34 4.36 1bjbA12 ALA 2 HB3 0.20 0.03 0.05 -0.04 1.41 1.65 1bjbA12 GLU 3 H 0.17 0.07 0.14 -0.55 8.60 8.45 1bjbA12 GLU 3 HA -0.83 0.11 0.35 -0.75 4.29 3.17 1bjbA12 GLU 3 HB2 -0.17 -0.06 0.12 -0.04 2.09 1.95 1bjbA12 GLU 3 HB3 -0.23 0.24 -0.05 -0.04 1.99 1.91 1bjbA12 GLU 3 HG2 -0.11 -0.02 -0.22 -0.04 2.34 1.95 1bjbA12 GLU 3 HG3 -0.10 0.06 -0.11 -0.04 2.34 2.15 1bjbA12 PHE 4 H 0.36 0.07 0.13 -0.55 8.34 8.35 1bjbA12 PHE 4 HA 0.07 0.22 0.13 -0.75 4.62 4.28 1bjbA12 PHE 4 HB2 0.06 -0.04 0.15 -0.04 3.15 3.28 1bjbA12 PHE 4 HB3 0.08 0.08 -0.05 -0.04 3.06 3.13 1bjbA12 PHE 4 HD2 0.03 -0.17 0.10 -0.04 7.28 7.19 1bjbA12 PHE 4 HE2 0.01 0.01 0.05 -0.04 7.38 7.41 1bjbA12 PHE 4 HZ 0.01 0.01 0.04 -0.04 7.32 7.34 1bjbA12 ARG 5 H 0.35 0.17 -0.08 -0.55 8.46 8.35 1bjbA12 ARG 5 HA 0.25 0.06 0.42 -0.75 4.34 4.31 1bjbA12 ARG 5 HB2 0.10 0.07 0.15 -0.04 1.90 2.17 1bjbA12 ARG 5 HB3 0.16 0.03 0.04 -0.04 1.80 1.99 1bjbA12 ARG 5 HG2 0.11 0.06 -0.01 -0.04 1.67 1.78 1bjbA12 ARG 5 HG3 0.30 -0.14 -0.05 -0.04 1.67 1.74 1bjbA12 ARG 5 HD2 -0.11 0.03 -0.11 -0.04 3.22 2.99 1bjbA12 ARG 5 HD3 -0.37 0.03 -0.51 -0.04 3.22 2.34 1bjbA12 HIS 6 H 0.26 0.10 -1.35 -0.55 8.41 6.88 1bjbA12 HIS 6 HA -0.14 0.20 0.78 -0.75 4.63 4.71 1bjbA12 HIS 6 HB2 -0.06 0.09 0.11 -0.04 3.26 3.37 1bjbA12 HIS 6 HB3 -0.09 0.05 -0.01 -0.04 3.20 3.11 1bjbA12 HIS 6 HD2 -0.03 0.05 -0.02 -0.04 6.97 6.93 1bjbA12 HIS 6 HE1 0.03 -0.00 -0.13 -0.04 7.75 7.61 1bjbA12 ASP 7 H 0.02 0.48 0.18 -0.55 8.40 8.54 1bjbA12 ASP 7 HA -0.24 0.05 0.44 -0.75 4.63 4.13 1bjbA12 ASP 7 HB2 -0.05 0.00 0.20 -0.04 2.71 2.82 1bjbA12 ASP 7 HB3 -0.18 0.13 -0.01 -0.04 2.70 2.59 1bjbA12 SER 8 H 0.10 0.30 0.36 -0.55 8.46 8.67 1bjbA12 SER 8 HA -0.07 0.15 0.56 -0.75 4.49 4.38 1bjbA12 SER 8 HB2 -0.17 0.11 -0.26 -0.04 3.95 3.59 1bjbA12 SER 8 HB3 -0.42 -0.17 -0.18 -0.04 3.93 3.12 1bjbA12 GLY 9 H 0.23 -0.02 0.23 -0.55 8.43 8.33 1bjbA12 GLY 9 HA2 0.12 0.08 0.40 -0.51 4.01 4.10 1bjbA12 GLY 9 HA3 0.27 -0.08 0.31 -0.51 4.01 4.00 1bjbA12 TYR 10 H 0.41 0.16 0.22 -0.55 8.29 8.52 1bjbA12 TYR 10 HA 0.08 0.09 0.38 -0.75 4.56 4.35 1bjbA12 TYR 10 HB2 0.06 0.08 0.07 -0.04 3.06 3.23 1bjbA12 TYR 10 HB3 0.08 -0.12 -0.13 -0.04 2.98 2.77 1bjbA12 TYR 10 HD2 0.06 -0.11 -0.12 -0.04 7.15 6.94 1bjbA12 TYR 10 HE2 0.11 -0.03 -0.13 -0.04 6.85 6.77 1bjbA12 GLU 11 H -0.01 0.29 0.19 -0.55 8.60 8.53 1bjbA12 GLU 11 HA -0.41 0.04 0.56 -0.75 4.29 3.73 1bjbA12 GLU 11 HB2 0.19 -0.05 0.01 -0.04 2.09 2.19 1bjbA12 GLU 11 HB3 -0.00 0.17 -0.15 -0.04 1.99 1.96 1bjbA12 GLU 11 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1bjbA12 GLU 11 HG3 -0.09 0.01 -0.13 -0.04 2.34 2.08 1bjbA12 VAL 12 H 0.07 0.03 0.13 -0.55 8.24 7.93 1bjbA12 VAL 12 HA 0.02 0.29 0.85 -0.75 4.13 4.54 1bjbA12 VAL 12 HB 0.11 -0.00 0.02 -0.04 2.12 2.20 1bjbA12 VAL 12 HG13 0.11 -0.05 -0.01 -0.04 0.97 0.98 1bjbA12 VAL 12 HG23 0.25 0.07 -0.11 -0.04 0.95 1.12 1bjbA12 HIS 13 H 0.17 0.05 0.16 -0.55 8.41 8.25 1bjbA12 HIS 13 HA -0.06 0.05 0.34 -0.75 4.63 4.21 1bjbA12 HIS 13 HB2 0.02 0.25 0.19 -0.04 3.26 3.68 1bjbA12 HIS 13 HB3 -0.06 0.03 0.15 -0.04 3.20 3.28 1bjbA12 HIS 13 HD2 -0.07 -0.41 -0.12 -0.04 6.97 6.33 1bjbA12 HIS 13 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.68 1bjbA12 HIS 14 H 0.19 -0.03 -0.76 -0.55 8.41 7.26 1bjbA12 HIS 14 HA -0.02 0.28 0.73 -0.75 4.63 4.87 1bjbA12 HIS 14 HB2 -0.01 -0.06 0.16 -0.04 3.26 3.31 1bjbA12 HIS 14 HB3 -0.02 0.08 0.13 -0.04 3.20 3.33 1bjbA12 HIS 14 HD2 -0.01 0.30 -0.00 -0.04 6.97 7.22 1bjbA12 HIS 14 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 1bjbA12 GLN 15 H 0.06 0.25 0.11 -0.55 8.47 8.34 1bjbA12 GLN 15 HA -0.22 0.11 0.38 -0.75 4.36 3.88 1bjbA12 GLN 15 HB2 -0.06 -0.00 0.03 -0.04 2.15 2.08 1bjbA12 GLN 15 HB3 -0.11 0.08 0.03 -0.04 2.02 1.98 1bjbA12 GLN 15 HG2 0.03 0.07 0.05 -0.04 2.40 2.50 1bjbA12 GLN 15 HG3 0.04 -0.06 0.11 -0.04 2.39 2.43 1bjbA12 GLN 15 HE21 0.09 -0.08 0.04 -0.04 6.97 6.98 1bjbA12 GLN 15 HE22 0.10 0.07 0.02 -0.04 7.69 7.83 1bjbA12 GLU 16 H -0.22 -0.07 -0.66 -0.55 8.60 7.09 1bjbA12 GLU 16 HA -0.41 0.15 0.30 -0.75 4.29 3.57 1bjbA12 GLU 16 HB2 0.00 -0.14 0.11 -0.04 2.09 2.02 1bjbA12 GLU 16 HB3 -0.06 0.01 -0.05 -0.04 1.99 1.86 1bjbA12 GLU 16 HG2 -0.04 0.12 -0.21 -0.04 2.34 2.17 1bjbA12 GLU 16 HG3 0.07 0.11 0.04 -0.04 2.34 2.52 1bjbA12 LEU 17 H -0.17 0.46 -0.40 -0.55 8.37 7.71 1bjbA12 LEU 17 HA 0.06 0.15 0.68 -0.75 4.35 4.49 1bjbA12 LEU 17 HB2 0.02 0.06 -0.03 -0.04 1.64 1.65 1bjbA12 LEU 17 HB3 0.06 0.01 0.10 -0.04 1.64 1.77 1bjbA12 LEU 17 HG -0.07 0.09 -0.07 -0.04 1.64 1.55 1bjbA12 LEU 17 HD13 -0.06 0.00 0.09 -0.04 0.93 0.92 1bjbA12 LEU 17 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 1bjbA12 VAL 18 H -0.23 0.21 -0.28 -0.55 8.24 7.39 1bjbA12 VAL 18 HA -0.03 0.04 0.50 -0.75 4.13 3.89 1bjbA12 VAL 18 HB -0.19 0.10 0.14 -0.04 2.12 2.13 1bjbA12 VAL 18 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1bjbA12 VAL 18 HG23 -0.06 0.05 -0.02 -0.04 0.95 0.88 1bjbA12 PHE 19 H -0.21 0.28 -0.67 -0.55 8.34 7.20 1bjbA12 PHE 19 HA 0.04 0.10 0.47 -0.75 4.62 4.47 1bjbA12 PHE 19 HB2 0.09 0.19 0.05 -0.04 3.15 3.44 1bjbA12 PHE 19 HB3 0.07 -0.01 0.06 -0.04 3.06 3.13 1bjbA12 PHE 19 HD2 0.08 0.01 -0.05 -0.04 7.28 7.28 1bjbA12 PHE 19 HE2 0.14 -0.03 -0.10 -0.04 7.38 7.35 1bjbA12 PHE 19 HZ 0.12 -0.02 -0.13 -0.04 7.32 7.24 1bjbA12 PHE 20 H 0.23 0.22 -0.52 -0.55 8.34 7.71 1bjbA12 PHE 20 HA 0.06 0.13 0.61 -0.75 4.62 4.67 1bjbA12 PHE 20 HB2 0.03 0.01 0.11 -0.04 3.15 3.26 1bjbA12 PHE 20 HB3 0.01 0.10 0.27 -0.04 3.06 3.40 1bjbA12 PHE 20 HD2 -0.00 0.04 0.05 -0.04 7.28 7.33 1bjbA12 PHE 20 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1bjbA12 PHE 20 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1bjbA12 ALA 21 H -0.12 0.54 0.09 -0.55 8.40 8.36 1bjbA12 ALA 21 HA -0.75 0.03 0.42 -0.75 4.34 3.29 1bjbA12 ALA 21 HB3 -0.16 0.04 0.11 -0.04 1.41 1.36 1bjbA12 GLU 22 H -0.04 0.22 -0.77 -0.55 8.60 7.47 1bjbA12 GLU 22 HA -0.02 -0.01 0.37 -0.75 4.29 3.87 1bjbA12 GLU 22 HB2 0.11 0.03 0.12 -0.04 2.09 2.32 1bjbA12 GLU 22 HB3 0.05 0.01 -0.07 -0.04 1.99 1.94 1bjbA12 GLU 22 HG2 0.05 -0.03 0.01 -0.04 2.34 2.34 1bjbA12 GLU 22 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1bjbA12 ASP 23 H -0.03 0.24 -0.38 -0.55 8.40 7.68 1bjbA12 ASP 23 HA -0.00 0.05 0.40 -0.75 4.63 4.32 1bjbA12 ASP 23 HB2 0.02 0.14 0.23 -0.04 2.71 3.07 1bjbA12 ASP 23 HB3 0.02 -0.03 -0.00 -0.04 2.70 2.65 1bjbA12 VAL 24 H -0.19 0.40 -0.12 -0.55 8.24 7.78 1bjbA12 VAL 24 HA -0.07 0.02 0.37 -0.75 4.13 3.70 1bjbA12 VAL 24 HB -0.29 0.01 0.20 -0.04 2.12 1.99 1bjbA12 VAL 24 HG13 -0.10 -0.03 -0.10 -0.04 0.97 0.70 1bjbA12 VAL 24 HG23 -0.43 0.03 0.02 -0.04 0.95 0.53 1bjbA12 GLY 25 H -0.11 0.39 -0.12 -0.55 8.43 8.05 1bjbA12 GLY 25 HA2 -0.04 0.15 0.23 -0.51 4.01 3.84 1bjbA12 GLY 25 HA3 -0.04 0.15 0.81 -0.51 4.01 4.42 1bjbA12 SER 26 H -0.09 0.44 0.20 -0.55 8.46 8.46 1bjbA12 SER 26 HA -0.07 0.00 0.28 -0.75 4.49 3.94 1bjbA12 SER 26 HB2 -0.03 0.07 -0.19 -0.04 3.95 3.77 1bjbA12 SER 26 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.97 1bjbA12 ASN 27 H -0.05 0.03 -0.88 -0.55 8.53 7.08 1bjbA12 ASN 27 HA -0.02 0.01 0.18 -0.75 4.76 4.17 1bjbA12 ASN 27 HB2 -0.03 -0.10 -0.27 -0.04 2.88 2.44 1bjbA12 ASN 27 HB3 -0.02 0.09 0.07 -0.04 2.79 2.89 1bjbA12 ASN 27 HD21 -0.01 0.05 0.09 -0.04 7.03 7.12 1bjbA12 ASN 27 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1bjbA12 LYS 28 H -0.02 0.47 -0.38 -0.55 8.42 7.94 1bjbA12 LYS 28 HA -0.01 0.16 0.54 -0.75 4.32 4.26 1bjbA12 LYS 28 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.81 1bjbA12 LYS 28 HB3 -0.01 0.06 -0.07 -0.04 1.79 1.73 1bjbA12 LYS 28 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.30 1bjbA12 LYS 28 HG3 -0.02 0.21 0.07 -0.04 1.46 1.68 1bjbA12 LYS 28 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1bjbA12 LYS 28 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 1bjbA12 LYS 28 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1bjbA12 LYS 28 HE3 -0.01 0.03 0.03 -0.04 2.99 2.99