============================================================================= 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 7.075 -1.523 4.487 -99.200 -91.000 PHE 19 1.000 1.161 0.755 2.840 -99.200 -91.000 TYR 20 0.840 -6.234 -3.033 1.595 -99.200 -91.000 TYR 26 0.840 3.877 -10.074 1.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k76A4 PRO 1 HA 0.15 -0.11 0.19 -0.51 4.44 4.15 2k76A4 PRO 1 HB2 -0.02 0.05 -0.17 -0.04 2.28 2.11 2k76A4 PRO 1 HB3 0.08 -0.03 -0.01 -0.04 2.02 2.02 2k76A4 PRO 1 HG2 0.01 -0.01 -0.01 -0.04 2.03 1.99 2k76A4 PRO 1 HG3 0.04 -0.03 0.01 -0.04 2.03 2.01 2k76A4 PRO 1 HD2 0.04 -0.00 0.04 -0.04 3.68 3.72 2k76A4 PRO 1 HD3 0.05 -0.02 0.02 -0.04 3.65 3.65 2k76A4 PHE 2 H 0.48 0.05 0.05 -0.55 8.34 8.36 2k76A4 PHE 2 HA -0.06 0.05 0.40 -0.75 4.62 4.26 2k76A4 PHE 2 HB2 -0.10 0.00 0.06 -0.04 3.15 3.08 2k76A4 PHE 2 HB3 -0.11 -0.05 0.15 -0.04 3.06 3.00 2k76A4 PHE 2 HD2 0.09 -0.09 0.03 -0.04 7.28 7.27 2k76A4 PHE 2 HE2 0.10 -0.01 0.02 -0.04 7.38 7.46 2k76A4 PHE 2 HZ 0.04 -0.04 0.01 -0.04 7.32 7.29 2k76A4 PRO 3 HA -0.24 0.04 0.35 -0.51 4.44 4.08 2k76A4 PRO 3 HB2 -0.06 -0.05 -0.05 -0.04 2.28 2.09 2k76A4 PRO 3 HB3 -0.07 -0.02 0.09 -0.04 2.02 1.98 2k76A4 PRO 3 HG2 -0.00 -0.04 0.08 -0.04 2.03 2.03 2k76A4 PRO 3 HG3 -0.01 0.03 0.11 -0.04 2.03 2.13 2k76A4 PRO 3 HD2 0.03 0.00 0.22 -0.04 3.68 3.89 2k76A4 PRO 3 HD3 0.05 0.32 0.31 -0.04 3.65 4.29 2k76A4 PRO 4 HA 0.02 -0.04 0.32 -0.51 4.44 4.23 2k76A4 PRO 4 HB2 0.26 0.02 -0.06 -0.04 2.28 2.46 2k76A4 PRO 4 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.02 2k76A4 PRO 4 HG2 -0.09 0.02 -0.01 -0.04 2.03 1.90 2k76A4 PRO 4 HG3 -0.17 -0.01 -0.01 -0.04 2.03 1.80 2k76A4 PRO 4 HD2 0.00 -0.05 -0.22 -0.04 3.68 3.37 2k76A4 PRO 4 HD3 -0.04 0.10 0.09 -0.04 3.65 3.76 2k76A4 THR 5 H 0.08 0.06 0.05 -0.55 8.28 7.93 2k76A4 THR 5 HA 0.14 0.21 0.87 -0.75 4.39 4.85 2k76A4 THR 5 HB -0.04 0.10 -0.02 -0.04 4.32 4.32 2k76A4 THR 5 HG23 0.01 -0.03 0.12 -0.04 1.22 1.27 2k76A4 PRO 6 HA 0.09 0.03 0.31 -0.51 4.44 4.35 2k76A4 PRO 6 HB2 -0.11 -0.03 -0.20 -0.04 2.28 1.90 2k76A4 PRO 6 HB3 -0.11 -0.00 0.00 -0.04 2.02 1.87 2k76A4 PRO 6 HG2 -0.28 0.02 -0.04 -0.04 2.03 1.70 2k76A4 PRO 6 HG3 -1.02 0.01 -0.03 -0.04 2.03 0.95 2k76A4 PRO 6 HD2 0.19 0.17 0.09 -0.04 3.68 4.09 2k76A4 PRO 6 HD3 0.48 0.11 -0.29 -0.04 3.65 3.91 2k76A4 PRO 7 HA 0.01 0.13 0.44 -0.51 4.44 4.51 2k76A4 PRO 7 HB2 0.00 -0.04 0.09 -0.04 2.28 2.29 2k76A4 PRO 7 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2k76A4 PRO 7 HG2 0.01 -0.01 0.12 -0.04 2.03 2.11 2k76A4 PRO 7 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2k76A4 PRO 7 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 2k76A4 PRO 7 HD3 0.05 0.16 0.19 -0.04 3.65 4.00 2k76A4 GLY 8 H -0.01 0.23 0.08 -0.55 8.43 8.19 2k76A4 GLY 8 HA2 -0.03 0.15 0.28 -0.51 4.01 3.90 2k76A4 GLY 8 HA3 -0.01 0.04 0.37 -0.51 4.01 3.89 2k76A4 GLU 9 H -0.03 0.19 0.13 -0.55 8.60 8.35 2k76A4 GLU 9 HA -0.03 0.12 0.44 -0.75 4.29 4.07 2k76A4 GLU 9 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2k76A4 GLU 9 HB3 -0.02 0.05 0.04 -0.04 1.99 2.01 2k76A4 GLU 9 HG2 -0.04 0.04 0.02 -0.04 2.34 2.32 2k76A4 GLU 9 HG3 -0.03 -0.04 0.08 -0.04 2.34 2.31 2k76A4 GLU 10 H -0.01 0.01 -0.16 -0.55 8.60 7.89 2k76A4 GLU 10 HA -0.01 0.07 0.35 -0.75 4.29 3.95 2k76A4 GLU 10 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 2k76A4 GLU 10 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 2k76A4 GLU 10 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 2k76A4 GLU 10 HG3 -0.01 0.03 0.00 -0.04 2.34 2.33 2k76A4 ALA 11 H -0.01 0.01 -0.61 -0.55 8.40 7.24 2k76A4 ALA 11 HA 0.00 0.02 0.36 -0.75 4.34 3.96 2k76A4 ALA 11 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2k76A4 PRO 12 HA 0.00 0.13 0.42 -0.51 4.44 4.48 2k76A4 PRO 12 HB2 0.01 -0.21 0.07 -0.04 2.28 2.10 2k76A4 PRO 12 HB3 0.01 0.10 0.18 -0.04 2.02 2.26 2k76A4 PRO 12 HG2 0.01 -0.01 0.12 -0.04 2.03 2.10 2k76A4 PRO 12 HG3 0.01 0.10 0.13 -0.04 2.03 2.22 2k76A4 PRO 12 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 2k76A4 PRO 12 HD3 0.01 0.22 0.22 -0.04 3.65 4.05 2k76A4 VAL 13 H 0.01 0.19 0.21 -0.55 8.24 8.10 2k76A4 VAL 13 HA 0.01 0.14 0.43 -0.75 4.13 3.96 2k76A4 VAL 13 HB 0.00 0.07 0.18 -0.04 2.12 2.33 2k76A4 VAL 13 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.85 2k76A4 VAL 13 HG23 0.00 0.00 0.08 -0.04 0.95 0.99 2k76A4 GLU 14 H 0.02 0.05 -0.46 -0.55 8.60 7.66 2k76A4 GLU 14 HA 0.03 0.08 0.41 -0.75 4.29 4.05 2k76A4 GLU 14 HB2 0.02 -0.00 0.03 -0.04 2.09 2.10 2k76A4 GLU 14 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 2k76A4 GLU 14 HG2 0.01 0.04 0.02 -0.04 2.34 2.38 2k76A4 GLU 14 HG3 0.01 -0.08 0.04 -0.04 2.34 2.27 2k76A4 ASP 15 H 0.03 0.32 -0.28 -0.55 8.40 7.93 2k76A4 ASP 15 HA 0.05 0.04 0.41 -0.75 4.63 4.38 2k76A4 ASP 15 HB2 0.03 0.21 0.03 -0.04 2.71 2.93 2k76A4 ASP 15 HB3 0.04 -0.01 0.03 -0.04 2.70 2.72 2k76A4 LEU 16 H 0.04 0.27 -0.30 -0.55 8.37 7.83 2k76A4 LEU 16 HA 0.09 0.04 0.39 -0.75 4.35 4.11 2k76A4 LEU 16 HB2 0.02 0.06 0.09 -0.04 1.64 1.76 2k76A4 LEU 16 HB3 0.04 0.11 0.13 -0.04 1.64 1.88 2k76A4 LEU 16 HG 0.12 -0.06 -0.06 -0.04 1.64 1.59 2k76A4 LEU 16 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 2k76A4 LEU 16 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2k76A4 ILE 17 H 0.07 0.45 -0.22 -0.55 8.25 8.00 2k76A4 ILE 17 HA 0.11 0.01 0.40 -0.75 4.18 3.94 2k76A4 ILE 17 HB 0.06 0.14 0.18 -0.04 1.89 2.23 2k76A4 ILE 17 HG12 0.01 -0.03 0.04 -0.04 1.49 1.47 2k76A4 ILE 17 HG13 0.03 0.27 0.12 -0.04 1.21 1.59 2k76A4 ILE 17 HG23 0.06 -0.02 -0.03 -0.04 0.93 0.89 2k76A4 ILE 17 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.80 2k76A4 ARG 18 H 0.10 0.46 -0.15 -0.55 8.46 8.31 2k76A4 ARG 18 HA 0.08 -0.01 0.37 -0.75 4.34 4.03 2k76A4 ARG 18 HB2 0.07 0.01 0.13 -0.04 1.90 2.06 2k76A4 ARG 18 HB3 0.10 0.14 0.11 -0.04 1.80 2.12 2k76A4 ARG 18 HG2 0.06 0.01 -0.08 -0.04 1.67 1.62 2k76A4 ARG 18 HG3 0.05 -0.06 0.06 -0.04 1.67 1.68 2k76A4 ARG 18 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 2k76A4 ARG 18 HD3 0.03 0.00 -0.01 -0.04 3.22 3.21 2k76A4 PHE 19 H 0.25 0.40 -0.38 -0.55 8.34 8.06 2k76A4 PHE 19 HA 0.06 -0.01 0.39 -0.75 4.62 4.30 2k76A4 PHE 19 HB2 0.06 -0.01 0.10 -0.04 3.15 3.26 2k76A4 PHE 19 HB3 0.08 0.21 0.19 -0.04 3.06 3.50 2k76A4 PHE 19 HD2 0.09 -0.01 -0.14 -0.04 7.28 7.17 2k76A4 PHE 19 HE2 0.15 0.10 -0.08 -0.04 7.38 7.51 2k76A4 PHE 19 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 2k76A4 TYR 20 H 0.34 0.52 -0.10 -0.55 8.29 8.50 2k76A4 TYR 20 HA -0.01 -0.00 0.44 -0.75 4.56 4.24 2k76A4 TYR 20 HB2 0.11 0.00 0.13 -0.04 3.06 3.26 2k76A4 TYR 20 HB3 0.05 0.12 0.17 -0.04 2.98 3.28 2k76A4 TYR 20 HD2 0.04 0.02 -0.12 -0.04 7.15 7.05 2k76A4 TYR 20 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2k76A4 ASN 21 H 0.15 0.59 -0.12 -0.55 8.53 8.60 2k76A4 ASN 21 HA 0.03 -0.00 0.44 -0.75 4.76 4.47 2k76A4 ASN 21 HB2 0.04 -0.04 0.07 -0.04 2.88 2.91 2k76A4 ASN 21 HB3 0.10 0.01 0.09 -0.04 2.79 2.95 2k76A4 ASN 21 HD21 0.05 -0.05 0.00 -0.04 7.03 6.99 2k76A4 ASN 21 HD22 0.04 -0.03 0.05 -0.04 7.74 7.75 2k76A4 ASP 22 H -0.10 0.53 -0.26 -0.55 8.40 8.02 2k76A4 ASP 22 HA -0.07 0.02 0.47 -0.75 4.63 4.30 2k76A4 ASP 22 HB2 -0.27 0.15 0.20 -0.04 2.71 2.75 2k76A4 ASP 22 HB3 -0.11 -0.04 0.07 -0.04 2.70 2.58 2k76A4 LEU 23 H -0.36 0.50 -0.10 -0.55 8.37 7.86 2k76A4 LEU 23 HA -0.17 0.01 0.44 -0.75 4.35 3.88 2k76A4 LEU 23 HB2 -0.48 0.04 0.15 -0.04 1.64 1.31 2k76A4 LEU 23 HB3 -0.47 0.13 0.17 -0.04 1.64 1.43 2k76A4 LEU 23 HG -0.18 -0.06 -0.04 -0.04 1.64 1.32 2k76A4 LEU 23 HD13 -0.24 -0.00 0.05 -0.04 0.93 0.70 2k76A4 LEU 23 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.66 2k76A4 GLN 24 H -0.31 0.52 -0.25 -0.55 8.47 7.89 2k76A4 GLN 24 HA -0.15 -0.01 0.39 -0.75 4.36 3.83 2k76A4 GLN 24 HB2 -0.25 0.05 0.14 -0.04 2.15 2.04 2k76A4 GLN 24 HB3 -0.08 0.15 0.15 -0.04 2.02 2.20 2k76A4 GLN 24 HG2 -0.02 -0.01 -0.09 -0.04 2.40 2.24 2k76A4 GLN 24 HG3 -0.04 -0.03 0.06 -0.04 2.39 2.34 2k76A4 GLN 24 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2k76A4 GLN 24 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 2k76A4 GLN 25 H -0.07 0.45 -0.30 -0.55 8.47 8.00 2k76A4 GLN 25 HA -0.03 -0.01 0.42 -0.75 4.36 3.99 2k76A4 GLN 25 HB2 -0.03 0.02 0.16 -0.04 2.15 2.26 2k76A4 GLN 25 HB3 -0.02 0.17 0.16 -0.04 2.02 2.29 2k76A4 GLN 25 HG2 -0.03 -0.03 -0.08 -0.04 2.40 2.21 2k76A4 GLN 25 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 2k76A4 GLN 25 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.90 2k76A4 GLN 25 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 2k76A4 TYR 26 H 0.06 0.40 -0.25 -0.55 8.29 7.95 2k76A4 TYR 26 HA -0.04 -0.01 0.38 -0.75 4.56 4.14 2k76A4 TYR 26 HB2 -0.06 -0.01 0.16 -0.04 3.06 3.11 2k76A4 TYR 26 HB3 -0.08 0.21 0.25 -0.04 2.98 3.31 2k76A4 TYR 26 HD2 -0.03 0.02 -0.15 -0.04 7.15 6.95 2k76A4 TYR 26 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.75 2k76A4 LEU 27 H 0.13 0.45 -0.10 -0.55 8.37 8.30 2k76A4 LEU 27 HA 0.03 0.02 0.44 -0.75 4.35 4.09 2k76A4 LEU 27 HB2 0.02 0.10 0.15 -0.04 1.64 1.86 2k76A4 LEU 27 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 2k76A4 LEU 27 HG 0.18 0.02 0.05 -0.04 1.64 1.85 2k76A4 LEU 27 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 2k76A4 LEU 27 HD23 0.13 -0.01 0.01 -0.04 0.89 0.99 2k76A4 ASN 28 H -0.02 0.49 -0.22 -0.55 8.53 8.23 2k76A4 ASN 28 HA -0.03 -0.03 0.39 -0.75 4.76 4.34 2k76A4 ASN 28 HB2 -0.02 0.04 0.11 -0.04 2.88 2.96 2k76A4 ASN 28 HB3 -0.03 0.06 0.18 -0.04 2.79 2.96 2k76A4 ASN 28 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2k76A4 ASN 28 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.64 2k76A4 VAL 29 H -0.10 0.67 -0.10 -0.55 8.24 8.16 2k76A4 VAL 29 HA -0.07 0.02 0.53 -0.75 4.13 3.85 2k76A4 VAL 29 HB -0.10 -0.08 0.05 -0.04 2.12 1.95 2k76A4 VAL 29 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.89 2k76A4 VAL 29 HG23 -0.22 0.06 0.08 -0.04 0.95 0.83 2k76A4 VAL 30 H -0.21 0.41 -0.31 -0.55 8.24 7.59 2k76A4 VAL 30 HA -0.19 0.00 0.20 -0.75 4.13 3.39 2k76A4 VAL 30 HB -0.07 0.21 -0.27 -0.04 2.12 1.95 2k76A4 VAL 30 HG13 -0.05 -0.05 0.06 -0.04 0.97 0.89 2k76A4 VAL 30 HG23 -0.05 0.01 -0.05 -0.04 0.95 0.82