============================================================================= 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 6.208 -2.387 3.448 -99.200 -91.000 PHE 19 1.000 0.920 0.769 2.138 -99.200 -91.000 TYR 20 0.840 -6.427 -2.442 1.784 -99.200 -91.000 TYR 26 0.840 4.725 -8.444 0.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k76A10 PRO 1 HA 0.08 -0.05 0.15 -0.51 4.44 4.11 2k76A10 PRO 1 HB2 0.15 0.01 -0.09 -0.04 2.28 2.30 2k76A10 PRO 1 HB3 0.09 -0.03 0.05 -0.04 2.02 2.09 2k76A10 PRO 1 HG2 0.05 0.00 -0.00 -0.04 2.03 2.04 2k76A10 PRO 1 HG3 0.05 -0.03 0.01 -0.04 2.03 2.03 2k76A10 PRO 1 HD2 0.13 0.01 0.04 -0.04 3.68 3.82 2k76A10 PRO 1 HD3 0.07 -0.02 0.03 -0.04 3.65 3.69 2k76A10 PHE 2 H 0.49 0.26 0.05 -0.55 8.34 8.60 2k76A10 PHE 2 HA -0.67 0.19 0.87 -0.75 4.62 4.26 2k76A10 PHE 2 HB2 -0.10 -0.01 0.05 -0.04 3.15 3.04 2k76A10 PHE 2 HB3 0.15 -0.05 -0.17 -0.04 3.06 2.94 2k76A10 PHE 2 HD2 0.01 -0.10 0.06 -0.04 7.28 7.22 2k76A10 PHE 2 HE2 0.25 -0.13 -0.08 -0.04 7.38 7.38 2k76A10 PHE 2 HZ 0.15 -0.18 0.04 -0.04 7.32 7.29 2k76A10 PRO 3 HA -0.30 0.01 0.35 -0.51 4.44 3.99 2k76A10 PRO 3 HB2 -0.24 0.00 -0.04 -0.04 2.28 1.96 2k76A10 PRO 3 HB3 -0.20 -0.02 0.07 -0.04 2.02 1.82 2k76A10 PRO 3 HG2 -0.29 0.03 0.08 -0.04 2.03 1.80 2k76A10 PRO 3 HG3 -0.26 0.02 0.06 -0.04 2.03 1.80 2k76A10 PRO 3 HD2 -0.79 0.10 0.21 -0.04 3.68 3.15 2k76A10 PRO 3 HD3 -0.53 0.15 0.11 -0.04 3.65 3.33 2k76A10 PRO 4 HA -0.24 -0.02 0.37 -0.51 4.44 4.05 2k76A10 PRO 4 HB2 -0.45 0.04 -0.12 -0.04 2.28 1.70 2k76A10 PRO 4 HB3 -0.41 -0.01 0.06 -0.04 2.02 1.61 2k76A10 PRO 4 HG2 -0.07 0.01 -0.07 -0.04 2.03 1.86 2k76A10 PRO 4 HG3 -0.25 0.01 -0.15 -0.04 2.03 1.59 2k76A10 PRO 4 HD2 -0.47 -0.03 -0.22 -0.04 3.68 2.93 2k76A10 PRO 4 HD3 -0.33 0.11 0.08 -0.04 3.65 3.47 2k76A10 THR 5 H 0.03 0.08 0.19 -0.55 8.28 8.03 2k76A10 THR 5 HA 0.10 0.21 0.88 -0.75 4.39 4.83 2k76A10 THR 5 HB 0.04 0.07 0.03 -0.04 4.32 4.42 2k76A10 THR 5 HG23 -0.04 0.02 -0.00 -0.04 1.22 1.15 2k76A10 PRO 6 HA -0.25 0.05 0.31 -0.51 4.44 4.05 2k76A10 PRO 6 HB2 -0.02 -0.03 -0.15 -0.04 2.28 2.04 2k76A10 PRO 6 HB3 -0.05 0.00 0.06 -0.04 2.02 1.99 2k76A10 PRO 6 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 2k76A10 PRO 6 HG3 0.07 0.04 0.06 -0.04 2.03 2.15 2k76A10 PRO 6 HD2 0.11 0.10 0.21 -0.04 3.68 4.06 2k76A10 PRO 6 HD3 0.31 0.19 0.17 -0.04 3.65 4.27 2k76A10 PRO 7 HA 0.00 0.14 0.49 -0.51 4.44 4.56 2k76A10 PRO 7 HB2 -0.03 0.10 0.06 -0.04 2.28 2.36 2k76A10 PRO 7 HB3 -0.00 -0.01 -0.07 -0.04 2.02 1.90 2k76A10 PRO 7 HG2 -0.12 0.04 0.06 -0.04 2.03 1.97 2k76A10 PRO 7 HG3 -0.17 0.07 0.02 -0.04 2.03 1.90 2k76A10 PRO 7 HD2 -0.16 0.03 0.14 -0.04 3.68 3.65 2k76A10 PRO 7 HD3 -0.48 0.15 0.19 -0.04 3.65 3.47 2k76A10 GLY 8 H -0.05 0.16 0.03 -0.55 8.43 8.03 2k76A10 GLY 8 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 2k76A10 GLY 8 HA3 -0.01 0.15 0.67 -0.51 4.01 4.31 2k76A10 GLU 9 H -0.01 0.17 0.13 -0.55 8.60 8.34 2k76A10 GLU 9 HA -0.02 0.10 0.41 -0.75 4.29 4.03 2k76A10 GLU 9 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2k76A10 GLU 9 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 2k76A10 GLU 9 HG2 -0.01 0.04 -0.17 -0.04 2.34 2.16 2k76A10 GLU 9 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 2k76A10 GLU 10 H -0.01 0.01 -0.14 -0.55 8.60 7.91 2k76A10 GLU 10 HA -0.00 0.09 0.41 -0.75 4.29 4.04 2k76A10 GLU 10 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 2k76A10 GLU 10 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 2k76A10 GLU 10 HG2 -0.00 0.01 -0.10 -0.04 2.34 2.20 2k76A10 GLU 10 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 2k76A10 ALA 11 H -0.01 -0.11 -0.57 -0.55 8.40 7.17 2k76A10 ALA 11 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 2k76A10 ALA 11 HB3 -0.00 -0.02 -0.12 -0.04 1.41 1.22 2k76A10 PRO 12 HA 0.00 0.17 0.46 -0.51 4.44 4.56 2k76A10 PRO 12 HB2 0.01 -0.24 0.08 -0.04 2.28 2.09 2k76A10 PRO 12 HB3 0.00 0.10 0.18 -0.04 2.02 2.27 2k76A10 PRO 12 HG2 0.01 -0.02 0.11 -0.04 2.03 2.10 2k76A10 PRO 12 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2k76A10 PRO 12 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2k76A10 PRO 12 HD3 0.00 0.24 0.21 -0.04 3.65 4.06 2k76A10 VAL 13 H 0.00 0.22 0.20 -0.55 8.24 8.11 2k76A10 VAL 13 HA 0.01 0.11 0.39 -0.75 4.13 3.88 2k76A10 VAL 13 HB -0.00 0.07 0.17 -0.04 2.12 2.32 2k76A10 VAL 13 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2k76A10 VAL 13 HG23 -0.00 0.01 0.06 -0.04 0.95 0.97 2k76A10 GLU 14 H 0.01 0.03 -0.60 -0.55 8.60 7.50 2k76A10 GLU 14 HA 0.02 0.09 0.42 -0.75 4.29 4.06 2k76A10 GLU 14 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 2k76A10 GLU 14 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 2k76A10 GLU 14 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2k76A10 GLU 14 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 2k76A10 ASP 15 H 0.03 0.30 -0.17 -0.55 8.40 8.01 2k76A10 ASP 15 HA 0.05 0.06 0.43 -0.75 4.63 4.41 2k76A10 ASP 15 HB2 0.02 0.13 0.03 -0.04 2.71 2.86 2k76A10 ASP 15 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 2k76A10 LEU 16 H 0.04 0.31 -0.26 -0.55 8.37 7.91 2k76A10 LEU 16 HA 0.08 0.04 0.38 -0.75 4.35 4.10 2k76A10 LEU 16 HB2 0.00 0.05 0.06 -0.04 1.64 1.72 2k76A10 LEU 16 HB3 0.04 0.08 0.11 -0.04 1.64 1.83 2k76A10 LEU 16 HG 0.09 -0.05 0.06 -0.04 1.64 1.69 2k76A10 LEU 16 HD13 -0.05 0.00 0.00 -0.04 0.93 0.85 2k76A10 LEU 16 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 2k76A10 ILE 17 H 0.07 0.49 -0.32 -0.55 8.25 7.95 2k76A10 ILE 17 HA 0.12 0.00 0.40 -0.75 4.18 3.94 2k76A10 ILE 17 HB 0.05 0.19 0.23 -0.04 1.89 2.33 2k76A10 ILE 17 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 2k76A10 ILE 17 HG13 0.02 0.18 0.11 -0.04 1.21 1.48 2k76A10 ILE 17 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 2k76A10 ILE 17 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2k76A10 ARG 18 H 0.10 0.46 -0.08 -0.55 8.46 8.38 2k76A10 ARG 18 HA 0.08 -0.01 0.39 -0.75 4.34 4.05 2k76A10 ARG 18 HB2 0.06 0.01 0.15 -0.04 1.90 2.07 2k76A10 ARG 18 HB3 0.09 0.12 0.12 -0.04 1.80 2.08 2k76A10 ARG 18 HG2 0.04 -0.05 0.08 -0.04 1.67 1.70 2k76A10 ARG 18 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 2k76A10 ARG 18 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.12 2k76A10 ARG 18 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 2k76A10 PHE 19 H 0.25 0.44 -0.37 -0.55 8.34 8.10 2k76A10 PHE 19 HA 0.05 -0.01 0.42 -0.75 4.62 4.32 2k76A10 PHE 19 HB2 0.06 0.03 0.09 -0.04 3.15 3.28 2k76A10 PHE 19 HB3 0.09 0.16 0.20 -0.04 3.06 3.47 2k76A10 PHE 19 HD2 0.09 0.11 -0.24 -0.04 7.28 7.21 2k76A10 PHE 19 HE2 0.18 0.01 -0.37 -0.04 7.38 7.16 2k76A10 PHE 19 HZ 0.32 0.02 -0.15 -0.04 7.32 7.46 2k76A10 TYR 20 H 0.42 0.65 -0.07 -0.55 8.29 8.74 2k76A10 TYR 20 HA 0.20 -0.02 0.41 -0.75 4.56 4.41 2k76A10 TYR 20 HB2 0.17 0.02 0.14 -0.04 3.06 3.35 2k76A10 TYR 20 HB3 0.09 0.11 0.19 -0.04 2.98 3.33 2k76A10 TYR 20 HD2 0.09 0.01 -0.11 -0.04 7.15 7.11 2k76A10 TYR 20 HE2 0.04 -0.00 -0.02 -0.04 6.85 6.83 2k76A10 ASN 21 H 0.18 0.56 -0.15 -0.55 8.53 8.57 2k76A10 ASN 21 HA 0.04 0.00 0.48 -0.75 4.76 4.53 2k76A10 ASN 21 HB2 0.05 -0.05 0.08 -0.04 2.88 2.91 2k76A10 ASN 21 HB3 0.11 -0.00 0.10 -0.04 2.79 2.96 2k76A10 ASN 21 HD21 0.05 -0.06 0.01 -0.04 7.03 6.99 2k76A10 ASN 21 HD22 0.04 -0.05 0.08 -0.04 7.74 7.77 2k76A10 ASP 22 H -0.07 0.51 -0.21 -0.55 8.40 8.07 2k76A10 ASP 22 HA -0.07 0.00 0.44 -0.75 4.63 4.25 2k76A10 ASP 22 HB2 -0.34 0.15 0.23 -0.04 2.71 2.71 2k76A10 ASP 22 HB3 -0.18 -0.05 0.05 -0.04 2.70 2.47 2k76A10 LEU 23 H -0.34 0.57 -0.10 -0.55 8.37 7.95 2k76A10 LEU 23 HA 0.05 0.03 0.46 -0.75 4.35 4.13 2k76A10 LEU 23 HB2 -0.34 0.04 0.10 -0.04 1.64 1.41 2k76A10 LEU 23 HB3 -0.27 0.09 0.12 -0.04 1.64 1.54 2k76A10 LEU 23 HG -0.06 -0.07 -0.04 -0.04 1.64 1.43 2k76A10 LEU 23 HD13 0.21 0.00 0.01 -0.04 0.93 1.11 2k76A10 LEU 23 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 2k76A10 GLN 24 H -0.22 0.46 -0.19 -0.55 8.47 7.98 2k76A10 GLN 24 HA -0.14 -0.00 0.42 -0.75 4.36 3.88 2k76A10 GLN 24 HB2 -0.22 0.07 0.16 -0.04 2.15 2.12 2k76A10 GLN 24 HB3 -0.06 0.09 0.18 -0.04 2.02 2.18 2k76A10 GLN 24 HG2 -0.04 -0.01 -0.12 -0.04 2.40 2.20 2k76A10 GLN 24 HG3 -0.06 -0.03 0.06 -0.04 2.39 2.32 2k76A10 GLN 24 HE21 0.01 0.01 -0.05 -0.04 6.97 6.91 2k76A10 GLN 24 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 2k76A10 GLN 25 H -0.05 0.60 -0.12 -0.55 8.47 8.36 2k76A10 GLN 25 HA -0.01 -0.01 0.43 -0.75 4.36 4.02 2k76A10 GLN 25 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 2k76A10 GLN 25 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2k76A10 GLN 25 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 2k76A10 GLN 25 HG3 -0.01 0.15 0.12 -0.04 2.39 2.61 2k76A10 GLN 25 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2k76A10 GLN 25 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 2k76A10 TYR 26 H 0.07 0.41 -0.35 -0.55 8.29 7.87 2k76A10 TYR 26 HA -0.04 0.01 0.44 -0.75 4.56 4.22 2k76A10 TYR 26 HB2 -0.06 -0.02 0.15 -0.04 3.06 3.09 2k76A10 TYR 26 HB3 -0.06 0.07 0.32 -0.04 2.98 3.27 2k76A10 TYR 26 HD2 0.03 -0.03 0.08 -0.04 7.15 7.19 2k76A10 TYR 26 HE2 0.06 -0.05 -0.02 -0.04 6.85 6.80 2k76A10 LEU 27 H -0.20 0.67 0.08 -0.55 8.37 8.37 2k76A10 LEU 27 HA -0.52 0.05 0.55 -0.75 4.35 3.67 2k76A10 LEU 27 HB2 -0.21 0.04 0.13 -0.04 1.64 1.56 2k76A10 LEU 27 HB3 -0.23 -0.04 0.03 -0.04 1.64 1.36 2k76A10 LEU 27 HG -0.60 0.03 0.07 -0.04 1.64 1.10 2k76A10 LEU 27 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 2k76A10 LEU 27 HD23 -0.66 -0.00 -0.00 -0.04 0.89 0.19 2k76A10 ASN 28 H -0.10 0.61 -0.02 -0.55 8.53 8.48 2k76A10 ASN 28 HA -0.06 -0.03 0.40 -0.75 4.76 4.31 2k76A10 ASN 28 HB2 -0.05 -0.02 0.15 -0.04 2.88 2.93 2k76A10 ASN 28 HB3 -0.03 -0.03 0.10 -0.04 2.79 2.79 2k76A10 ASN 28 HD21 -0.01 0.03 -0.18 -0.04 7.03 6.83 2k76A10 ASN 28 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.56 2k76A10 VAL 29 H -0.02 0.45 -0.25 -0.55 8.24 7.87 2k76A10 VAL 29 HA -0.01 -0.05 0.47 -0.75 4.13 3.79 2k76A10 VAL 29 HB 0.02 -0.09 0.08 -0.04 2.12 2.09 2k76A10 VAL 29 HG13 0.01 -0.10 0.10 -0.04 0.97 0.94 2k76A10 VAL 29 HG23 0.06 -0.05 0.04 -0.04 0.95 0.96 2k76A10 VAL 30 H -0.04 0.16 -0.52 -0.55 8.24 7.29 2k76A10 VAL 30 HA -0.05 0.03 0.21 -0.75 4.13 3.58 2k76A10 VAL 30 HB -0.02 0.21 -0.22 -0.04 2.12 2.05 2k76A10 VAL 30 HG13 -0.01 -0.05 0.06 -0.04 0.97 0.93 2k76A10 VAL 30 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79