============================================================================= 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 1 1.000 4.099 -5.182 -3.064 -99.200 -91.000 HIS 5 0.900 11.826 4.172 0.524 -99.200 -91.000 HIS 10 0.900 5.583 1.145 -5.907 -99.200 -91.000 PHE 25 1.000 -7.435 -0.676 -2.793 -99.200 -91.000 TYR 26 0.840 -5.079 6.370 0.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fB1 PHE 1 HA 0.00 -0.04 0.19 -0.75 4.62 4.02 1a7fB1 PHE 1 HB2 0.05 -0.03 0.02 -0.04 3.15 3.15 1a7fB1 PHE 1 HB3 0.06 -0.10 0.06 -0.04 3.06 3.04 1a7fB1 PHE 1 HD2 0.03 -0.04 -0.12 -0.04 7.28 7.11 1a7fB1 PHE 1 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1a7fB1 PHE 1 HZ -0.02 0.04 -0.04 -0.04 7.32 7.26 1a7fB1 VAL 2 H 0.27 0.25 0.07 -0.55 8.24 8.27 1a7fB1 VAL 2 HA 0.01 0.19 0.71 -0.75 4.13 4.29 1a7fB1 VAL 2 HB 0.10 -0.17 0.20 -0.04 2.12 2.20 1a7fB1 VAL 2 HG13 0.14 0.07 -0.25 -0.04 0.97 0.89 1a7fB1 VAL 2 HG23 0.28 -0.01 -0.02 -0.04 0.95 1.16 1a7fB1 ASN 3 H 0.03 0.12 0.13 -0.55 8.53 8.27 1a7fB1 ASN 3 HA -0.03 0.07 0.33 -0.75 4.76 4.37 1a7fB1 ASN 3 HB2 0.01 -0.03 0.04 -0.04 2.88 2.86 1a7fB1 ASN 3 HB3 -0.00 0.01 0.08 -0.04 2.79 2.84 1a7fB1 ASN 3 HD21 0.02 -0.01 0.07 -0.04 7.03 7.07 1a7fB1 ASN 3 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 1a7fB1 GLN 4 H 0.03 -0.10 -0.55 -0.55 8.47 7.31 1a7fB1 GLN 4 HA -0.03 -0.01 0.47 -0.75 4.36 4.03 1a7fB1 GLN 4 HB2 -0.05 -0.06 0.03 -0.04 2.15 2.03 1a7fB1 GLN 4 HB3 -0.46 0.11 -0.02 -0.04 2.02 1.61 1a7fB1 GLN 4 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 1a7fB1 GLN 4 HG3 0.02 0.00 0.00 -0.04 2.39 2.37 1a7fB1 GLN 4 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1a7fB1 GLN 4 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1a7fB1 HIS 5 H 0.07 0.00 0.16 -0.55 8.41 8.09 1a7fB1 HIS 5 HA -0.03 0.15 0.41 -0.75 4.63 4.41 1a7fB1 HIS 5 HB2 -0.07 -0.06 0.10 -0.04 3.26 3.19 1a7fB1 HIS 5 HB3 -0.04 -0.02 -0.06 -0.04 3.20 3.04 1a7fB1 HIS 5 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 1a7fB1 HIS 5 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 1a7fB1 LEU 6 H 0.06 0.15 0.09 -0.55 8.37 8.13 1a7fB1 LEU 6 HA 0.07 0.15 0.78 -0.75 4.35 4.60 1a7fB1 LEU 6 HB2 0.08 0.18 0.03 -0.04 1.64 1.89 1a7fB1 LEU 6 HB3 0.06 -0.04 0.22 -0.04 1.64 1.84 1a7fB1 LEU 6 HG 0.10 -0.10 -0.20 -0.04 1.64 1.40 1a7fB1 LEU 6 HD13 0.15 0.03 -0.03 -0.04 0.93 1.04 1a7fB1 LEU 6 HD23 0.08 0.01 0.01 -0.04 0.89 0.94 1a7fB1 CYS 7 H 0.09 0.30 0.04 -0.55 8.50 8.38 1a7fB1 CYS 7 HA 0.09 0.10 0.42 -0.75 4.58 4.43 1a7fB1 CYS 7 HB2 0.07 0.10 -0.50 -0.04 2.97 2.59 1a7fB1 CYS 7 HB3 0.04 -0.03 -0.13 -0.04 2.97 2.81 1a7fB1 GLY 8 H 0.08 0.17 0.15 -0.55 8.43 8.29 1a7fB1 GLY 8 HA2 0.07 0.10 0.37 -0.51 4.01 4.03 1a7fB1 GLY 8 HA3 0.06 0.08 0.47 -0.51 4.01 4.11 1a7fB1 SER 9 H 0.04 0.20 0.21 -0.55 8.46 8.37 1a7fB1 SER 9 HA 0.01 0.06 0.44 -0.75 4.49 4.25 1a7fB1 SER 9 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 1a7fB1 SER 9 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 1a7fB1 HIS 10 H 0.12 0.15 -0.26 -0.55 8.41 7.88 1a7fB1 HIS 10 HA -0.07 0.04 0.36 -0.75 4.63 4.21 1a7fB1 HIS 10 HB2 -0.01 -0.05 0.15 -0.04 3.26 3.31 1a7fB1 HIS 10 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.20 1a7fB1 HIS 10 HD2 -0.14 0.00 -0.07 -0.04 6.97 6.72 1a7fB1 HIS 10 HE1 -0.06 -0.02 -0.01 -0.04 7.75 7.62 1a7fB1 LEU 11 H 0.11 0.35 -0.60 -0.55 8.37 7.68 1a7fB1 LEU 11 HA 0.08 0.08 0.33 -0.75 4.35 4.08 1a7fB1 LEU 11 HB2 0.13 -0.10 -0.09 -0.04 1.64 1.53 1a7fB1 LEU 11 HB3 0.18 0.00 0.00 -0.04 1.64 1.78 1a7fB1 LEU 11 HG 0.11 0.03 -0.10 -0.04 1.64 1.64 1a7fB1 LEU 11 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 1a7fB1 LEU 11 HD23 0.18 -0.00 -0.12 -0.04 0.89 0.90 1a7fB1 VAL 12 H 0.02 0.20 -0.13 -0.55 8.24 7.78 1a7fB1 VAL 12 HA -0.02 0.08 0.40 -0.75 4.13 3.83 1a7fB1 VAL 12 HB -0.05 0.06 0.14 -0.04 2.12 2.24 1a7fB1 VAL 12 HG13 0.06 0.02 -0.02 -0.04 0.97 0.99 1a7fB1 VAL 12 HG23 -0.13 -0.01 0.07 -0.04 0.95 0.85 1a7fB1 GLU 13 H -0.12 0.48 -0.17 -0.55 8.60 8.25 1a7fB1 GLU 13 HA -0.14 0.01 0.37 -0.75 4.29 3.78 1a7fB1 GLU 13 HB2 -0.21 0.06 0.10 -0.04 2.09 2.01 1a7fB1 GLU 13 HB3 -0.37 0.07 -0.04 -0.04 1.99 1.60 1a7fB1 GLU 13 HG2 -0.20 -0.01 -0.00 -0.04 2.34 2.08 1a7fB1 GLU 13 HG3 -0.16 0.00 0.07 -0.04 2.34 2.21 1a7fB1 ALA 14 H -0.19 0.40 -0.49 -0.55 8.40 7.57 1a7fB1 ALA 14 HA -0.33 0.07 0.56 -0.75 4.34 3.88 1a7fB1 ALA 14 HB3 -0.09 0.05 0.10 -0.04 1.41 1.43 1a7fB1 LEU 15 H -0.24 0.47 -0.05 -0.55 8.37 8.01 1a7fB1 LEU 15 HA -0.23 0.04 0.49 -0.75 4.35 3.90 1a7fB1 LEU 15 HB2 -1.39 0.10 0.12 -0.04 1.64 0.43 1a7fB1 LEU 15 HB3 -0.76 -0.11 0.06 -0.04 1.64 0.79 1a7fB1 LEU 15 HG -0.10 0.36 0.10 -0.04 1.64 1.95 1a7fB1 LEU 15 HD13 0.29 -0.05 0.03 -0.04 0.93 1.17 1a7fB1 LEU 15 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 1a7fB1 GLU 16 H -0.52 0.45 -0.18 -0.55 8.60 7.81 1a7fB1 GLU 16 HA -0.22 -0.16 0.42 -0.75 4.29 3.58 1a7fB1 GLU 16 HB2 -0.11 0.03 0.07 -0.04 2.09 2.03 1a7fB1 GLU 16 HB3 -0.09 0.11 -0.05 -0.04 1.99 1.92 1a7fB1 GLU 16 HG2 0.06 -0.01 0.05 -0.04 2.34 2.40 1a7fB1 GLU 16 HG3 0.25 -0.05 0.01 -0.04 2.34 2.51 1a7fB1 LEU 17 H -0.16 0.18 -0.51 -0.55 8.37 7.34 1a7fB1 LEU 17 HA -0.01 0.01 0.33 -0.75 4.35 3.92 1a7fB1 LEU 17 HB2 -0.10 0.07 0.29 -0.04 1.64 1.86 1a7fB1 LEU 17 HB3 0.25 -0.00 -0.03 -0.04 1.64 1.82 1a7fB1 LEU 17 HG 0.07 -0.02 0.05 -0.04 1.64 1.70 1a7fB1 LEU 17 HD13 -0.09 0.05 0.01 -0.04 0.93 0.86 1a7fB1 LEU 17 HD23 -0.23 -0.03 -0.02 -0.04 0.89 0.56 1a7fB1 VAL 18 H -0.03 0.25 -0.47 -0.55 8.24 7.43 1a7fB1 VAL 18 HA 0.03 0.08 0.59 -0.75 4.13 4.07 1a7fB1 VAL 18 HB -0.02 -0.09 0.24 -0.04 2.12 2.21 1a7fB1 VAL 18 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1a7fB1 VAL 18 HG23 0.08 0.05 0.01 -0.04 0.95 1.05 1a7fB1 CYS 19 H -0.05 0.27 0.11 -0.55 8.50 8.29 1a7fB1 CYS 19 HA 0.03 0.04 0.44 -0.75 4.58 4.34 1a7fB1 CYS 19 HB2 0.08 -0.05 0.21 -0.04 2.97 3.17 1a7fB1 CYS 19 HB3 0.11 -0.08 0.09 -0.04 2.97 3.05 1a7fB1 GLY 20 H 0.07 -0.04 0.12 -0.55 8.43 8.04 1a7fB1 GLY 20 HA2 0.06 0.02 0.34 -0.51 4.01 3.92 1a7fB1 GLY 20 HA3 0.04 0.24 0.78 -0.51 4.01 4.56 1a7fB1 GLU 21 H 0.17 -0.10 0.02 -0.55 8.60 8.15 1a7fB1 GLU 21 HA 0.05 0.24 0.61 -0.75 4.29 4.44 1a7fB1 GLU 21 HB2 0.04 -0.05 0.03 -0.04 2.09 2.07 1a7fB1 GLU 21 HB3 0.06 0.09 -0.03 -0.04 1.99 2.08 1a7fB1 GLU 21 HG2 0.13 -0.25 -0.19 -0.04 2.34 1.99 1a7fB1 GLU 21 HG3 0.04 0.12 -0.32 -0.04 2.34 2.14 1a7fB1 ARG 22 H 0.02 0.17 -0.00 -0.55 8.46 8.10 1a7fB1 ARG 22 HA 0.01 0.19 0.64 -0.75 4.34 4.43 1a7fB1 ARG 22 HB2 -0.01 0.00 0.16 -0.04 1.90 2.01 1a7fB1 ARG 22 HB3 -0.01 0.02 0.17 -0.04 1.80 1.94 1a7fB1 ARG 22 HG2 0.01 0.07 -0.07 -0.04 1.67 1.63 1a7fB1 ARG 22 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 1a7fB1 ARG 22 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 1a7fB1 ARG 22 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1a7fB1 GLY 23 H -0.04 0.20 -0.65 -0.55 8.43 7.39 1a7fB1 GLY 23 HA2 -0.44 -0.00 0.27 -0.51 4.01 3.33 1a7fB1 GLY 23 HA3 -0.17 0.26 0.89 -0.51 4.01 4.48 1a7fB1 GLY 24 H -0.37 0.09 -0.02 -0.55 8.43 7.59 1a7fB1 GLY 24 HA2 -0.04 0.25 0.76 -0.51 4.01 4.47 1a7fB1 GLY 24 HA3 0.06 -0.02 0.30 -0.51 4.01 3.84 1a7fB1 PHE 25 H -0.52 0.23 -0.05 -0.55 8.34 7.44 1a7fB1 PHE 25 HA 0.05 0.14 0.43 -0.75 4.62 4.48 1a7fB1 PHE 25 HB2 0.07 -0.09 0.14 -0.04 3.15 3.23 1a7fB1 PHE 25 HB3 0.04 0.19 -0.08 -0.04 3.06 3.17 1a7fB1 PHE 25 HD2 0.01 0.08 -0.37 -0.04 7.28 6.96 1a7fB1 PHE 25 HE2 -0.05 0.06 -0.08 -0.04 7.38 7.27 1a7fB1 PHE 25 HZ -0.04 0.06 -0.07 -0.04 7.32 7.23 1a7fB1 TYR 26 H 0.47 0.14 0.08 -0.55 8.29 8.44 1a7fB1 TYR 26 HA 0.06 0.04 0.37 -0.75 4.56 4.27 1a7fB1 TYR 26 HB2 0.10 0.03 0.11 -0.04 3.06 3.25 1a7fB1 TYR 26 HB3 0.18 -0.01 0.18 -0.04 2.98 3.29 1a7fB1 TYR 26 HD2 0.06 0.01 -0.07 -0.04 7.15 7.12 1a7fB1 TYR 26 HE2 0.04 -0.02 -0.07 -0.04 6.85 6.76 1a7fB1 THR 27 H -0.04 0.20 0.24 -0.55 8.28 8.14 1a7fB1 THR 27 HA -0.23 0.14 0.89 -0.75 4.39 4.44 1a7fB1 THR 27 HB -0.20 0.09 0.11 -0.04 4.32 4.27 1a7fB1 THR 27 HG23 -0.72 -0.02 -0.11 -0.04 1.22 0.34 1a7fB1 PRO 28 HA 0.00 0.07 0.29 -0.51 4.44 4.30 1a7fB1 PRO 28 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.17 1a7fB1 PRO 28 HB3 0.03 0.02 0.09 -0.04 2.02 2.13 1a7fB1 PRO 28 HG2 -0.22 0.00 0.01 -0.04 2.03 1.78 1a7fB1 PRO 28 HG3 -0.58 0.02 0.00 -0.04 2.03 1.43 1a7fB1 PRO 28 HD2 -0.34 0.11 0.17 -0.04 3.68 3.57 1a7fB1 PRO 28 HD3 -1.38 0.23 -0.23 -0.04 3.65 2.23 1a7fB1 LYS 29 H -0.00 0.08 0.04 -0.55 8.42 7.99 1a7fB1 LYS 29 HA -0.02 0.16 0.24 -0.75 4.32 3.94 1a7fB1 LYS 29 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 1a7fB1 LYS 29 HB3 0.00 0.01 0.08 -0.04 1.79 1.85 1a7fB1 LYS 29 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1a7fB1 LYS 29 HG3 -0.00 -0.08 0.06 -0.04 1.46 1.39 1a7fB1 LYS 29 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1a7fB1 LYS 29 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1a7fB1 LYS 29 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1a7fB1 LYS 29 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93