============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 2 1.000 7.690 -2.773 5.704 -99.200 -91.000 PHE 19 1.000 1.214 0.932 2.737 -99.200 -91.000 TYR 20 0.840 -6.149 -3.235 1.828 -99.200 -91.000 TYR 26 0.840 4.808 -9.717 0.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k76A9 PRO 1 HA 0.06 -0.02 0.17 -0.51 4.44 4.14 2k76A9 PRO 1 HB2 0.00 0.01 -0.11 -0.04 2.28 2.14 2k76A9 PRO 1 HB3 0.05 -0.01 0.04 -0.04 2.02 2.06 2k76A9 PRO 1 HG2 0.10 -0.01 -0.00 -0.04 2.03 2.07 2k76A9 PRO 1 HG3 0.07 -0.01 0.02 -0.04 2.03 2.06 2k76A9 PRO 1 HD2 0.25 -0.02 0.04 -0.04 3.68 3.91 2k76A9 PRO 1 HD3 0.08 -0.00 0.02 -0.04 3.65 3.71 2k76A9 PHE 2 H 0.12 0.19 -0.04 -0.55 8.34 8.06 2k76A9 PHE 2 HA -0.37 0.20 0.96 -0.75 4.62 4.65 2k76A9 PHE 2 HB2 -0.11 0.02 0.07 -0.04 3.15 3.10 2k76A9 PHE 2 HB3 -0.14 -0.06 -0.08 -0.04 3.06 2.73 2k76A9 PHE 2 HD2 0.02 0.05 0.04 -0.04 7.28 7.35 2k76A9 PHE 2 HE2 0.03 -0.03 0.03 -0.04 7.38 7.37 2k76A9 PHE 2 HZ 0.01 -0.05 0.02 -0.04 7.32 7.26 2k76A9 PRO 3 HA -0.28 0.01 0.36 -0.51 4.44 4.02 2k76A9 PRO 3 HB2 -0.06 -0.00 -0.05 -0.04 2.28 2.13 2k76A9 PRO 3 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.93 2k76A9 PRO 3 HG2 0.08 0.02 0.03 -0.04 2.03 2.13 2k76A9 PRO 3 HG3 0.09 0.01 -0.01 -0.04 2.03 2.08 2k76A9 PRO 3 HD2 -0.20 0.11 0.15 -0.04 3.68 3.70 2k76A9 PRO 3 HD3 -0.20 0.15 -0.38 -0.04 3.65 3.18 2k76A9 PRO 4 HA -0.00 -0.01 0.39 -0.51 4.44 4.30 2k76A9 PRO 4 HB2 -0.54 0.04 -0.13 -0.04 2.28 1.61 2k76A9 PRO 4 HB3 -0.20 -0.02 0.04 -0.04 2.02 1.81 2k76A9 PRO 4 HG2 -0.34 0.02 -0.07 -0.04 2.03 1.60 2k76A9 PRO 4 HG3 -0.19 0.01 -0.10 -0.04 2.03 1.71 2k76A9 PRO 4 HD2 -0.12 0.01 -0.17 -0.04 3.68 3.37 2k76A9 PRO 4 HD3 -0.09 0.11 0.09 -0.04 3.65 3.72 2k76A9 THR 5 H 0.19 0.08 0.17 -0.55 8.28 8.17 2k76A9 THR 5 HA 0.34 0.23 0.89 -0.75 4.39 5.10 2k76A9 THR 5 HB 0.08 0.03 0.02 -0.04 4.32 4.42 2k76A9 THR 5 HG23 0.07 -0.02 0.08 -0.04 1.22 1.31 2k76A9 PRO 6 HA -0.85 0.03 0.33 -0.51 4.44 3.44 2k76A9 PRO 6 HB2 -0.17 0.09 -0.06 -0.04 2.28 2.10 2k76A9 PRO 6 HB3 -0.41 -0.01 0.09 -0.04 2.02 1.65 2k76A9 PRO 6 HG2 -0.05 -0.00 0.06 -0.04 2.03 1.99 2k76A9 PRO 6 HG3 -0.13 0.03 0.07 -0.04 2.03 1.95 2k76A9 PRO 6 HD2 0.11 0.07 0.22 -0.04 3.68 4.04 2k76A9 PRO 6 HD3 0.14 0.21 0.17 -0.04 3.65 4.13 2k76A9 PRO 7 HA 0.00 0.08 0.47 -0.51 4.44 4.49 2k76A9 PRO 7 HB2 -0.01 0.16 -0.08 -0.04 2.28 2.31 2k76A9 PRO 7 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 2k76A9 PRO 7 HG2 -0.02 -0.01 -0.14 -0.04 2.03 1.82 2k76A9 PRO 7 HG3 0.05 0.09 -0.17 -0.04 2.03 1.95 2k76A9 PRO 7 HD2 -0.18 0.09 0.11 -0.04 3.68 3.67 2k76A9 PRO 7 HD3 -0.34 0.11 0.18 -0.04 3.65 3.56 2k76A9 GLY 8 H -0.00 0.05 0.14 -0.55 8.43 8.07 2k76A9 GLY 8 HA2 -0.02 0.14 0.44 -0.51 4.01 4.06 2k76A9 GLY 8 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 2k76A9 GLU 9 H -0.02 0.13 0.17 -0.55 8.60 8.34 2k76A9 GLU 9 HA -0.02 0.15 0.38 -0.75 4.29 4.04 2k76A9 GLU 9 HB2 -0.01 -0.07 0.12 -0.04 2.09 2.08 2k76A9 GLU 9 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2k76A9 GLU 9 HG2 -0.02 -0.03 0.11 -0.04 2.34 2.36 2k76A9 GLU 9 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2k76A9 GLU 10 H -0.01 -0.02 -0.17 -0.55 8.60 7.86 2k76A9 GLU 10 HA -0.00 0.10 0.41 -0.75 4.29 4.04 2k76A9 GLU 10 HB2 -0.00 -0.05 -0.00 -0.04 2.09 1.99 2k76A9 GLU 10 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 2k76A9 GLU 10 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 2k76A9 GLU 10 HG3 -0.00 -0.08 0.03 -0.04 2.34 2.24 2k76A9 ALA 11 H -0.00 -0.05 -0.59 -0.55 8.40 7.21 2k76A9 ALA 11 HA 0.01 -0.02 0.33 -0.75 4.34 3.90 2k76A9 ALA 11 HB3 0.00 -0.04 0.06 -0.04 1.41 1.40 2k76A9 PRO 12 HA 0.01 0.13 0.43 -0.51 4.44 4.49 2k76A9 PRO 12 HB2 0.01 -0.22 0.05 -0.04 2.28 2.09 2k76A9 PRO 12 HB3 0.01 0.09 0.17 -0.04 2.02 2.25 2k76A9 PRO 12 HG2 0.02 -0.01 0.11 -0.04 2.03 2.10 2k76A9 PRO 12 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 2k76A9 PRO 12 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 2k76A9 PRO 12 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 2k76A9 VAL 13 H 0.01 0.19 0.21 -0.55 8.24 8.10 2k76A9 VAL 13 HA 0.01 0.16 0.42 -0.75 4.13 3.97 2k76A9 VAL 13 HB 0.00 0.08 0.17 -0.04 2.12 2.33 2k76A9 VAL 13 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.88 2k76A9 VAL 13 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2k76A9 GLU 14 H 0.02 0.05 -0.40 -0.55 8.60 7.72 2k76A9 GLU 14 HA 0.03 0.08 0.40 -0.75 4.29 4.05 2k76A9 GLU 14 HB2 0.02 -0.00 0.02 -0.04 2.09 2.09 2k76A9 GLU 14 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 2k76A9 GLU 14 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2k76A9 GLU 14 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 2k76A9 ASP 15 H 0.03 0.33 -0.37 -0.55 8.40 7.85 2k76A9 ASP 15 HA 0.06 0.03 0.38 -0.75 4.63 4.34 2k76A9 ASP 15 HB2 0.03 0.26 0.02 -0.04 2.71 2.98 2k76A9 ASP 15 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 2k76A9 LEU 16 H 0.04 0.28 -0.30 -0.55 8.37 7.84 2k76A9 LEU 16 HA 0.09 0.05 0.41 -0.75 4.35 4.15 2k76A9 LEU 16 HB2 0.03 0.15 0.17 -0.04 1.64 1.96 2k76A9 LEU 16 HB3 0.05 -0.02 0.00 -0.04 1.64 1.62 2k76A9 LEU 16 HG -0.04 -0.00 0.03 -0.04 1.64 1.59 2k76A9 LEU 16 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.85 2k76A9 LEU 16 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 2k76A9 ILE 17 H 0.07 0.36 -0.23 -0.55 8.25 7.90 2k76A9 ILE 17 HA 0.10 0.02 0.40 -0.75 4.18 3.94 2k76A9 ILE 17 HB 0.05 0.15 0.18 -0.04 1.89 2.23 2k76A9 ILE 17 HG12 0.02 -0.02 0.04 -0.04 1.49 1.48 2k76A9 ILE 17 HG13 0.03 0.18 0.12 -0.04 1.21 1.50 2k76A9 ILE 17 HG23 0.05 -0.01 -0.02 -0.04 0.93 0.90 2k76A9 ILE 17 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2k76A9 ARG 18 H 0.09 0.49 -0.20 -0.55 8.46 8.29 2k76A9 ARG 18 HA 0.08 -0.01 0.41 -0.75 4.34 4.06 2k76A9 ARG 18 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 2k76A9 ARG 18 HB3 0.09 0.16 0.15 -0.04 1.80 2.16 2k76A9 ARG 18 HG2 0.06 0.02 -0.13 -0.04 1.67 1.58 2k76A9 ARG 18 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 2k76A9 ARG 18 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 2k76A9 ARG 18 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 2k76A9 PHE 19 H 0.24 0.51 -0.24 -0.55 8.34 8.30 2k76A9 PHE 19 HA 0.04 -0.01 0.36 -0.75 4.62 4.26 2k76A9 PHE 19 HB2 0.05 0.02 0.11 -0.04 3.15 3.29 2k76A9 PHE 19 HB3 0.08 0.16 0.18 -0.04 3.06 3.44 2k76A9 PHE 19 HD2 0.07 0.06 -0.21 -0.04 7.28 7.15 2k76A9 PHE 19 HE2 0.07 -0.02 -0.62 -0.04 7.38 6.76 2k76A9 PHE 19 HZ 0.12 0.09 -0.15 -0.04 7.32 7.34 2k76A9 TYR 20 H 0.34 0.50 -0.18 -0.55 8.29 8.40 2k76A9 TYR 20 HA 0.01 0.00 0.41 -0.75 4.56 4.23 2k76A9 TYR 20 HB2 0.11 0.00 0.12 -0.04 3.06 3.26 2k76A9 TYR 20 HB3 0.06 0.15 0.15 -0.04 2.98 3.29 2k76A9 TYR 20 HD2 0.05 0.02 -0.09 -0.04 7.15 7.09 2k76A9 TYR 20 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 2k76A9 ASN 21 H 0.14 0.45 -0.23 -0.55 8.53 8.33 2k76A9 ASN 21 HA 0.01 -0.02 0.41 -0.75 4.76 4.42 2k76A9 ASN 21 HB2 0.05 -0.06 0.09 -0.04 2.88 2.93 2k76A9 ASN 21 HB3 0.07 0.08 0.23 -0.04 2.79 3.12 2k76A9 ASN 21 HD21 0.02 0.59 0.27 -0.04 7.03 7.87 2k76A9 ASN 21 HD22 -0.00 -0.10 -0.03 -0.04 7.74 7.57 2k76A9 ASP 22 H -0.10 0.64 -0.11 -0.55 8.40 8.28 2k76A9 ASP 22 HA -0.08 -0.02 0.41 -0.75 4.63 4.19 2k76A9 ASP 22 HB2 -0.31 0.19 0.18 -0.04 2.71 2.73 2k76A9 ASP 22 HB3 -0.15 -0.05 0.04 -0.04 2.70 2.50 2k76A9 LEU 23 H -0.35 0.48 -0.22 -0.55 8.37 7.74 2k76A9 LEU 23 HA -0.18 0.02 0.44 -0.75 4.35 3.89 2k76A9 LEU 23 HB2 -0.37 0.03 0.13 -0.04 1.64 1.39 2k76A9 LEU 23 HB3 -0.46 0.14 0.17 -0.04 1.64 1.45 2k76A9 LEU 23 HG -0.16 -0.06 -0.11 -0.04 1.64 1.27 2k76A9 LEU 23 HD13 -0.15 -0.00 0.07 -0.04 0.93 0.80 2k76A9 LEU 23 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.71 2k76A9 GLN 24 H -0.28 0.50 -0.19 -0.55 8.47 7.95 2k76A9 GLN 24 HA -0.12 -0.02 0.42 -0.75 4.36 3.89 2k76A9 GLN 24 HB2 -0.20 0.02 0.15 -0.04 2.15 2.08 2k76A9 GLN 24 HB3 -0.08 0.15 0.15 -0.04 2.02 2.20 2k76A9 GLN 24 HG2 -0.03 -0.03 -0.06 -0.04 2.40 2.24 2k76A9 GLN 24 HG3 -0.04 -0.03 0.06 -0.04 2.39 2.34 2k76A9 GLN 24 HE21 0.06 -0.01 0.00 -0.04 6.97 6.98 2k76A9 GLN 24 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.68 2k76A9 GLN 25 H -0.07 0.47 -0.24 -0.55 8.47 8.08 2k76A9 GLN 25 HA -0.03 -0.02 0.40 -0.75 4.36 3.96 2k76A9 GLN 25 HB2 -0.03 -0.01 0.14 -0.04 2.15 2.21 2k76A9 GLN 25 HB3 -0.02 0.16 0.16 -0.04 2.02 2.29 2k76A9 GLN 25 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.31 2k76A9 GLN 25 HG3 -0.03 -0.00 -0.04 -0.04 2.39 2.28 2k76A9 GLN 25 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.88 2k76A9 GLN 25 HE22 -0.02 0.03 0.01 -0.04 7.69 7.66 2k76A9 TYR 26 H 0.06 0.45 -0.19 -0.55 8.29 8.05 2k76A9 TYR 26 HA -0.05 0.03 0.48 -0.75 4.56 4.27 2k76A9 TYR 26 HB2 -0.07 -0.03 0.15 -0.04 3.06 3.07 2k76A9 TYR 26 HB3 -0.08 0.09 0.27 -0.04 2.98 3.22 2k76A9 TYR 26 HD2 -0.04 -0.04 -0.17 -0.04 7.15 6.86 2k76A9 TYR 26 HE2 -0.01 -0.09 -0.02 -0.04 6.85 6.69 2k76A9 LEU 27 H 0.14 0.65 0.10 -0.55 8.37 8.71 2k76A9 LEU 27 HA 0.10 0.03 0.48 -0.75 4.35 4.21 2k76A9 LEU 27 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 2k76A9 LEU 27 HB3 0.03 -0.05 0.01 -0.04 1.64 1.60 2k76A9 LEU 27 HG 0.16 0.05 0.08 -0.04 1.64 1.90 2k76A9 LEU 27 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2k76A9 LEU 27 HD23 0.17 -0.01 0.02 -0.04 0.89 1.03 2k76A9 ASN 28 H -0.02 0.79 -0.07 -0.55 8.53 8.69 2k76A9 ASN 28 HA -0.02 -0.03 0.44 -0.75 4.76 4.40 2k76A9 ASN 28 HB2 -0.02 -0.04 0.12 -0.04 2.88 2.90 2k76A9 ASN 28 HB3 -0.03 -0.01 0.08 -0.04 2.79 2.79 2k76A9 ASN 28 HD21 -0.02 0.02 -0.14 -0.04 7.03 6.85 2k76A9 ASN 28 HD22 -0.01 -0.07 -0.05 -0.04 7.74 7.56 2k76A9 VAL 29 H -0.07 0.48 -0.21 -0.55 8.24 7.89 2k76A9 VAL 29 HA -0.06 -0.01 0.55 -0.75 4.13 3.86 2k76A9 VAL 29 HB -0.08 -0.12 0.07 -0.04 2.12 1.95 2k76A9 VAL 29 HG13 -0.05 -0.08 0.09 -0.04 0.97 0.89 2k76A9 VAL 29 HG23 -0.17 -0.02 0.10 -0.04 0.95 0.81 2k76A9 VAL 30 H -0.19 0.45 -0.24 -0.55 8.24 7.71 2k76A9 VAL 30 HA -0.24 0.04 0.22 -0.75 4.13 3.39 2k76A9 VAL 30 HB -0.07 0.17 -0.11 -0.04 2.12 2.07 2k76A9 VAL 30 HG13 -0.06 -0.05 0.05 -0.04 0.97 0.87 2k76A9 VAL 30 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.62