============================================================================= 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 -10.241 -5.929 -10.710 -99.200 -91.000 HIS 6 0.900 -16.620 -0.422 -6.220 -99.200 -91.000 TYR 10 0.840 -4.264 0.076 -5.049 -99.200 -91.000 HIS 13 0.900 -4.704 3.428 -11.509 -99.200 -91.000 HIS 14 0.900 -3.397 9.947 -8.280 -99.200 -91.000 PHE 19 1.000 1.967 0.563 -4.607 -99.200 -91.000 PHE 20 1.000 7.328 0.248 -10.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjbA7 ASP 1 HA 0.03 -0.04 0.23 -0.75 4.63 4.09 1bjbA7 ASP 1 HB2 0.08 -0.02 0.02 -0.04 2.71 2.74 1bjbA7 ASP 1 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1bjbA7 ALA 2 H 0.00 0.16 0.08 -0.55 8.40 8.10 1bjbA7 ALA 2 HA -0.00 0.05 0.31 -0.75 4.34 3.94 1bjbA7 ALA 2 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1bjbA7 GLU 3 H -0.08 0.10 -0.56 -0.55 8.60 7.52 1bjbA7 GLU 3 HA -0.30 0.05 0.15 -0.75 4.29 3.43 1bjbA7 GLU 3 HB2 -0.15 -0.01 0.06 -0.04 2.09 1.95 1bjbA7 GLU 3 HB3 -0.13 -0.03 -0.18 -0.04 1.99 1.61 1bjbA7 GLU 3 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.16 1bjbA7 GLU 3 HG3 0.03 0.33 -0.08 -0.04 2.34 2.58 1bjbA7 PHE 4 H 0.20 0.60 -0.63 -0.55 8.34 7.95 1bjbA7 PHE 4 HA 0.05 0.07 0.35 -0.75 4.62 4.33 1bjbA7 PHE 4 HB2 0.03 0.02 0.04 -0.04 3.15 3.20 1bjbA7 PHE 4 HB3 0.04 0.09 0.05 -0.04 3.06 3.20 1bjbA7 PHE 4 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 1bjbA7 PHE 4 HE2 0.04 -0.06 0.02 -0.04 7.38 7.34 1bjbA7 PHE 4 HZ 0.05 -0.08 0.06 -0.04 7.32 7.30 1bjbA7 ARG 5 H 0.24 0.20 -0.27 -0.55 8.46 8.09 1bjbA7 ARG 5 HA -0.14 0.30 0.55 -0.75 4.34 4.29 1bjbA7 ARG 5 HB2 -0.00 0.04 0.12 -0.04 1.90 2.02 1bjbA7 ARG 5 HB3 0.07 -0.02 0.04 -0.04 1.80 1.86 1bjbA7 ARG 5 HG2 0.30 -0.07 -0.07 -0.04 1.67 1.78 1bjbA7 ARG 5 HG3 0.14 0.01 -0.01 -0.04 1.67 1.78 1bjbA7 ARG 5 HD2 0.40 -0.16 -0.02 -0.04 3.22 3.40 1bjbA7 ARG 5 HD3 0.18 0.14 0.06 -0.04 3.22 3.56 1bjbA7 HIS 6 H 0.11 0.20 -1.11 -0.55 8.41 7.07 1bjbA7 HIS 6 HA -0.02 0.22 0.80 -0.75 4.63 4.87 1bjbA7 HIS 6 HB2 -0.00 0.10 0.10 -0.04 3.26 3.42 1bjbA7 HIS 6 HB3 -0.01 -0.00 -0.04 -0.04 3.20 3.11 1bjbA7 HIS 6 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.90 1bjbA7 HIS 6 HE1 0.01 0.05 -0.09 -0.04 7.75 7.67 1bjbA7 ASP 7 H 0.06 0.52 0.06 -0.55 8.40 8.49 1bjbA7 ASP 7 HA 0.00 0.17 0.78 -0.75 4.63 4.83 1bjbA7 ASP 7 HB2 0.04 -0.03 -0.10 -0.04 2.71 2.59 1bjbA7 ASP 7 HB3 0.02 0.03 0.13 -0.04 2.70 2.84 1bjbA7 SER 8 H -0.13 0.07 -0.15 -0.55 8.46 7.70 1bjbA7 SER 8 HA -0.10 0.01 0.36 -0.75 4.49 4.00 1bjbA7 SER 8 HB2 -0.09 -0.05 0.25 -0.04 3.95 4.02 1bjbA7 SER 8 HB3 -0.01 0.13 0.18 -0.04 3.93 4.18 1bjbA7 GLY 9 H -0.15 -0.03 -0.08 -0.55 8.43 7.63 1bjbA7 GLY 9 HA2 -0.09 -0.06 0.34 -0.51 4.01 3.70 1bjbA7 GLY 9 HA3 -0.56 0.18 0.50 -0.51 4.01 3.62 1bjbA7 TYR 10 H 0.27 0.12 0.07 -0.55 8.29 8.20 1bjbA7 TYR 10 HA -0.06 0.15 0.30 -0.75 4.56 4.19 1bjbA7 TYR 10 HB2 -0.00 0.06 0.01 -0.04 3.06 3.09 1bjbA7 TYR 10 HB3 -0.01 0.01 0.10 -0.04 2.98 3.04 1bjbA7 TYR 10 HD2 0.05 0.05 -0.08 -0.04 7.15 7.13 1bjbA7 TYR 10 HE2 0.18 -0.02 -0.03 -0.04 6.85 6.94 1bjbA7 GLU 11 H -0.84 -0.08 -0.42 -0.55 8.60 6.71 1bjbA7 GLU 11 HA -0.64 -0.20 0.30 -0.75 4.29 3.00 1bjbA7 GLU 11 HB2 -0.18 0.25 -0.12 -0.04 2.09 2.00 1bjbA7 GLU 11 HB3 -0.25 -0.01 -0.04 -0.04 1.99 1.65 1bjbA7 GLU 11 HG2 0.17 -0.05 -0.03 -0.04 2.34 2.38 1bjbA7 GLU 11 HG3 -0.09 -0.15 -0.14 -0.04 2.34 1.92 1bjbA7 VAL 12 H -0.42 -0.07 0.06 -0.55 8.24 7.25 1bjbA7 VAL 12 HA -0.20 0.35 0.87 -0.75 4.13 4.39 1bjbA7 VAL 12 HB 0.18 -0.18 0.14 -0.04 2.12 2.22 1bjbA7 VAL 12 HG13 0.08 -0.05 0.04 -0.04 0.97 0.99 1bjbA7 VAL 12 HG23 0.08 0.07 -0.24 -0.04 0.95 0.81 1bjbA7 HIS 13 H 0.14 0.01 0.18 -0.55 8.41 8.19 1bjbA7 HIS 13 HA -0.08 0.01 0.32 -0.75 4.63 4.13 1bjbA7 HIS 13 HB2 -0.01 0.27 0.30 -0.04 3.26 3.78 1bjbA7 HIS 13 HB3 -0.08 0.02 0.18 -0.04 3.20 3.28 1bjbA7 HIS 13 HD2 -0.16 -0.28 -0.07 -0.04 6.97 6.43 1bjbA7 HIS 13 HE1 -0.03 0.06 -0.07 -0.04 7.75 7.66 1bjbA7 HIS 14 H 0.20 -0.06 -0.25 -0.55 8.41 7.76 1bjbA7 HIS 14 HA -0.01 0.31 0.82 -0.75 4.63 5.00 1bjbA7 HIS 14 HB2 0.00 -0.13 0.15 -0.04 3.26 3.25 1bjbA7 HIS 14 HB3 0.00 0.09 0.04 -0.04 3.20 3.29 1bjbA7 HIS 14 HD2 -0.00 0.00 -0.00 -0.04 6.97 6.92 1bjbA7 HIS 14 HE1 -0.03 0.05 -0.02 -0.04 7.75 7.71 1bjbA7 GLN 15 H 0.15 0.21 0.14 -0.55 8.47 8.42 1bjbA7 GLN 15 HA 0.04 0.16 0.42 -0.75 4.36 4.21 1bjbA7 GLN 15 HB2 0.13 -0.02 0.10 -0.04 2.15 2.32 1bjbA7 GLN 15 HB3 0.14 0.06 0.04 -0.04 2.02 2.22 1bjbA7 GLN 15 HG2 0.08 0.08 0.04 -0.04 2.40 2.56 1bjbA7 GLN 15 HG3 0.07 0.05 0.05 -0.04 2.39 2.52 1bjbA7 GLN 15 HE21 0.07 0.02 0.06 -0.04 6.97 7.08 1bjbA7 GLN 15 HE22 0.02 0.07 0.05 -0.04 7.69 7.78 1bjbA7 GLU 16 H -0.04 -0.10 -0.57 -0.55 8.60 7.34 1bjbA7 GLU 16 HA -1.91 0.16 0.39 -0.75 4.29 2.18 1bjbA7 GLU 16 HB2 0.09 -0.14 0.11 -0.04 2.09 2.11 1bjbA7 GLU 16 HB3 -0.10 -0.03 -0.02 -0.04 1.99 1.79 1bjbA7 GLU 16 HG2 -0.27 0.09 -0.33 -0.04 2.34 1.79 1bjbA7 GLU 16 HG3 -0.04 0.05 0.00 -0.04 2.34 2.31 1bjbA7 LEU 17 H -0.18 0.28 -0.35 -0.55 8.37 7.57 1bjbA7 LEU 17 HA -0.06 0.10 0.45 -0.75 4.35 4.09 1bjbA7 LEU 17 HB2 -0.03 0.07 -0.06 -0.04 1.64 1.58 1bjbA7 LEU 17 HB3 -0.04 0.03 0.09 -0.04 1.64 1.68 1bjbA7 LEU 17 HG -0.10 0.02 -0.06 -0.04 1.64 1.46 1bjbA7 LEU 17 HD13 -0.09 0.03 0.09 -0.04 0.93 0.91 1bjbA7 LEU 17 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 1bjbA7 VAL 18 H -0.12 0.14 -0.65 -0.55 8.24 7.06 1bjbA7 VAL 18 HA 0.04 0.12 0.53 -0.75 4.13 4.06 1bjbA7 VAL 18 HB 0.02 0.10 0.20 -0.04 2.12 2.40 1bjbA7 VAL 18 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 1bjbA7 VAL 18 HG23 0.02 0.05 -0.02 -0.04 0.95 0.95 1bjbA7 PHE 19 H -0.09 0.54 -0.05 -0.55 8.34 8.18 1bjbA7 PHE 19 HA 0.04 0.12 0.53 -0.75 4.62 4.55 1bjbA7 PHE 19 HB2 0.03 0.01 0.10 -0.04 3.15 3.25 1bjbA7 PHE 19 HB3 0.05 0.03 0.12 -0.04 3.06 3.21 1bjbA7 PHE 19 HD2 0.09 -0.00 -0.33 -0.04 7.28 7.00 1bjbA7 PHE 19 HE2 0.06 -0.04 -0.04 -0.04 7.38 7.32 1bjbA7 PHE 19 HZ 0.17 -0.04 0.00 -0.04 7.32 7.41 1bjbA7 PHE 20 H 0.16 0.17 -0.51 -0.55 8.34 7.61 1bjbA7 PHE 20 HA 0.24 0.12 0.56 -0.75 4.62 4.78 1bjbA7 PHE 20 HB2 0.08 0.05 0.08 -0.04 3.15 3.32 1bjbA7 PHE 20 HB3 -0.03 0.01 0.17 -0.04 3.06 3.16 1bjbA7 PHE 20 HD2 0.06 0.04 -0.04 -0.04 7.28 7.29 1bjbA7 PHE 20 HE2 0.03 0.03 -0.04 -0.04 7.38 7.35 1bjbA7 PHE 20 HZ 0.02 0.04 -0.02 -0.04 7.32 7.31 1bjbA7 ALA 21 H 0.15 0.38 -0.28 -0.55 8.40 8.11 1bjbA7 ALA 21 HA -0.12 0.01 0.44 -0.75 4.34 3.91 1bjbA7 ALA 21 HB3 0.05 0.04 0.15 -0.04 1.41 1.61 1bjbA7 GLU 22 H 0.06 0.32 -0.44 -0.55 8.60 7.99 1bjbA7 GLU 22 HA 0.00 0.04 0.46 -0.75 4.29 4.04 1bjbA7 GLU 22 HB2 0.04 -0.03 0.10 -0.04 2.09 2.17 1bjbA7 GLU 22 HB3 0.10 0.00 0.24 -0.04 1.99 2.28 1bjbA7 GLU 22 HG2 0.01 0.00 -0.07 -0.04 2.34 2.25 1bjbA7 GLU 22 HG3 0.04 -0.05 0.00 -0.04 2.34 2.29 1bjbA7 ASP 23 H -0.03 0.11 -0.70 -0.55 8.40 7.23 1bjbA7 ASP 23 HA -0.04 0.08 0.54 -0.75 4.63 4.46 1bjbA7 ASP 23 HB2 0.00 0.00 0.13 -0.04 2.71 2.81 1bjbA7 ASP 23 HB3 -0.09 0.05 0.29 -0.04 2.70 2.92 1bjbA7 VAL 24 H -0.34 0.60 0.07 -0.55 8.24 8.02 1bjbA7 VAL 24 HA -0.14 0.13 0.49 -0.75 4.13 3.85 1bjbA7 VAL 24 HB -0.33 -0.12 0.01 -0.04 2.12 1.63 1bjbA7 VAL 24 HG13 -0.10 -0.00 0.07 -0.04 0.97 0.89 1bjbA7 VAL 24 HG23 -0.76 0.06 0.05 -0.04 0.95 0.26 1bjbA7 GLY 25 H -0.10 0.09 -0.90 -0.55 8.43 6.97 1bjbA7 GLY 25 HA2 -0.04 0.05 0.30 -0.51 4.01 3.81 1bjbA7 GLY 25 HA3 -0.04 0.05 0.30 -0.51 4.01 3.81 1bjbA7 SER 26 H -0.04 0.52 0.10 -0.55 8.46 8.49 1bjbA7 SER 26 HA -0.01 -0.04 0.26 -0.75 4.49 3.94 1bjbA7 SER 26 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 1bjbA7 SER 26 HB3 -0.01 -0.05 -0.10 -0.04 3.93 3.74 1bjbA7 ASN 27 H -0.07 -0.04 -0.73 -0.55 8.53 7.14 1bjbA7 ASN 27 HA -0.05 -0.01 0.19 -0.75 4.76 4.14 1bjbA7 ASN 27 HB2 0.03 -0.12 -0.19 -0.04 2.88 2.56 1bjbA7 ASN 27 HB3 0.01 0.13 0.15 -0.04 2.79 3.04 1bjbA7 ASN 27 HD21 0.06 -0.05 -0.01 -0.04 7.03 6.98 1bjbA7 ASN 27 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.73 1bjbA7 LYS 28 H -0.04 0.52 -0.06 -0.55 8.42 8.29 1bjbA7 LYS 28 HA -0.01 0.11 0.33 -0.75 4.32 4.00 1bjbA7 LYS 28 HB2 -0.03 0.28 0.19 -0.04 1.87 2.28 1bjbA7 LYS 28 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.74 1bjbA7 LYS 28 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 1bjbA7 LYS 28 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 1bjbA7 LYS 28 HD2 -0.01 -0.10 -0.02 -0.04 1.69 1.52 1bjbA7 LYS 28 HD3 -0.01 0.16 -0.10 -0.04 1.68 1.68 1bjbA7 LYS 28 HE2 -0.01 -0.08 -0.10 -0.04 2.99 2.76 1bjbA7 LYS 28 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01