============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 10 1.000 22.425 -0.321 -0.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmcA13 GLU 1 HA 0.01 -0.10 0.16 -0.75 4.29 3.61 1pmcA13 GLU 1 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 1pmcA13 GLU 1 HB3 0.01 0.15 0.06 -0.04 1.99 2.18 1pmcA13 GLU 1 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 1pmcA13 GLU 1 HG3 0.01 -0.09 0.12 -0.04 2.34 2.34 1pmcA13 ILE 2 H 0.02 0.02 0.09 -0.55 8.25 7.83 1pmcA13 ILE 2 HA 0.02 0.01 0.32 -0.75 4.18 3.78 1pmcA13 ILE 2 HB 0.03 0.35 -0.08 -0.04 1.89 2.15 1pmcA13 ILE 2 HG12 0.01 0.02 -0.02 -0.04 1.49 1.45 1pmcA13 ILE 2 HG13 0.01 -0.01 0.04 -0.04 1.21 1.21 1pmcA13 ILE 2 HG23 0.08 -0.09 -0.44 -0.04 0.93 0.45 1pmcA13 ILE 2 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.78 1pmcA13 SER 3 H 0.06 0.14 0.03 -0.55 8.46 8.15 1pmcA13 SER 3 HA 0.04 0.11 -0.08 -0.75 4.49 3.81 1pmcA13 SER 3 HB2 0.03 -0.05 -0.27 -0.04 3.95 3.62 1pmcA13 SER 3 HB3 0.03 -0.08 -0.02 -0.04 3.93 3.82 1pmcA13 CYS 4 H 0.04 0.29 0.06 -0.55 8.50 8.34 1pmcA13 CYS 4 HA 0.06 0.04 0.30 -0.75 4.58 4.23 1pmcA13 CYS 4 HB2 0.23 0.06 0.23 -0.04 2.97 3.44 1pmcA13 CYS 4 HB3 0.20 -0.11 -0.84 -0.04 2.97 2.18 1pmcA13 GLU 5 H 0.01 0.10 0.07 -0.55 8.60 8.23 1pmcA13 GLU 5 HA -0.02 0.09 0.45 -0.75 4.29 4.06 1pmcA13 GLU 5 HB2 -0.06 -0.05 0.15 -0.04 2.09 2.08 1pmcA13 GLU 5 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 1pmcA13 GLU 5 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1pmcA13 GLU 5 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 1pmcA13 PRO 6 HA -0.06 0.28 0.20 -0.51 4.44 4.35 1pmcA13 PRO 6 HB2 -0.03 0.07 -0.10 -0.04 2.28 2.18 1pmcA13 PRO 6 HB3 -0.02 -0.16 -0.82 -0.04 2.02 0.98 1pmcA13 PRO 6 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.04 1pmcA13 PRO 6 HG3 -0.01 -0.05 0.07 -0.04 2.03 1.99 1pmcA13 PRO 6 HD2 -0.02 -0.02 0.25 -0.04 3.68 3.85 1pmcA13 PRO 6 HD3 -0.01 0.31 0.35 -0.04 3.65 4.26 1pmcA13 GLY 7 H -0.08 0.37 -0.37 -0.55 8.43 7.80 1pmcA13 GLY 7 HA2 -0.06 -0.08 0.23 -0.51 4.01 3.60 1pmcA13 GLY 7 HA3 -0.05 0.11 0.64 -0.51 4.01 4.20 1pmcA13 LYS 8 H -0.15 0.27 -0.27 -0.55 8.42 7.72 1pmcA13 LYS 8 HA -0.11 0.13 0.79 -0.75 4.32 4.37 1pmcA13 LYS 8 HB2 -0.23 0.01 -0.01 -0.04 1.87 1.60 1pmcA13 LYS 8 HB3 -0.12 -0.06 0.10 -0.04 1.79 1.68 1pmcA13 LYS 8 HG2 -0.08 -0.04 -0.55 -0.04 1.46 0.76 1pmcA13 LYS 8 HG3 -0.09 0.07 -0.21 -0.04 1.46 1.19 1pmcA13 LYS 8 HD2 -0.04 -0.07 -0.04 -0.04 1.69 1.51 1pmcA13 LYS 8 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1pmcA13 LYS 8 HE2 -0.04 0.07 -0.18 -0.04 2.99 2.80 1pmcA13 LYS 8 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1pmcA13 THR 9 H -0.14 0.16 0.20 -0.55 8.28 7.96 1pmcA13 THR 9 HA -0.34 -0.04 1.02 -0.75 4.39 4.27 1pmcA13 THR 9 HB -0.03 -0.02 0.05 -0.04 4.32 4.28 1pmcA13 THR 9 HG23 0.02 0.05 0.21 -0.04 1.22 1.46 1pmcA13 PHE 10 H 0.35 0.63 0.18 -0.55 8.34 8.94 1pmcA13 PHE 10 HA 0.00 0.11 0.49 -0.75 4.62 4.46 1pmcA13 PHE 10 HB2 0.00 -0.21 0.12 -0.04 3.15 3.02 1pmcA13 PHE 10 HB3 0.00 0.19 -0.11 -0.04 3.06 3.10 1pmcA13 PHE 10 HD2 0.00 0.15 -0.28 -0.04 7.28 7.10 1pmcA13 PHE 10 HE2 0.00 -0.03 -0.32 -0.04 7.38 6.99 1pmcA13 PHE 10 HZ 0.00 0.03 -0.30 -0.04 7.32 7.01 1pmcA13 LYS 11 H 0.08 0.07 0.12 -0.55 8.42 8.14 1pmcA13 LYS 11 HA 0.02 0.14 0.93 -0.75 4.32 4.65 1pmcA13 LYS 11 HB2 0.01 0.00 0.07 -0.04 1.87 1.92 1pmcA13 LYS 11 HB3 -0.03 -0.18 0.20 -0.04 1.79 1.73 1pmcA13 LYS 11 HG2 -0.05 -0.03 -0.23 -0.04 1.46 1.11 1pmcA13 LYS 11 HG3 -0.04 0.33 -0.15 -0.04 1.46 1.56 1pmcA13 LYS 11 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.57 1pmcA13 LYS 11 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1pmcA13 LYS 11 HE2 -0.01 -0.10 0.01 -0.04 2.99 2.86 1pmcA13 LYS 11 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1pmcA13 ASP 12 H -0.19 0.00 0.07 -0.55 8.40 7.73 1pmcA13 ASP 12 HA -0.24 0.00 0.34 -0.75 4.63 3.97 1pmcA13 ASP 12 HB2 -1.16 -0.11 -0.49 -0.04 2.71 0.91 1pmcA13 ASP 12 HB3 -0.40 0.14 -0.10 -0.04 2.70 2.30 1pmcA13 LYS 13 H -0.12 0.05 0.09 -0.55 8.42 7.89 1pmcA13 LYS 13 HA -0.06 0.02 0.31 -0.75 4.32 3.84 1pmcA13 LYS 13 HB2 -0.07 0.25 -0.10 -0.04 1.87 1.92 1pmcA13 LYS 13 HB3 -0.04 -0.06 0.16 -0.04 1.79 1.80 1pmcA13 LYS 13 HG2 -0.07 -0.00 -0.01 -0.04 1.46 1.34 1pmcA13 LYS 13 HG3 -0.11 -0.01 -0.34 -0.04 1.46 0.96 1pmcA13 LYS 13 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.53 1pmcA13 LYS 13 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.57 1pmcA13 LYS 13 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 1pmcA13 LYS 13 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1pmcA13 CYS 14 H -0.04 0.06 0.15 -0.55 8.50 8.13 1pmcA13 CYS 14 HA -0.03 0.22 0.86 -0.75 4.58 4.87 1pmcA13 CYS 14 HB2 -0.02 -0.03 0.23 -0.04 2.97 3.11 1pmcA13 CYS 14 HB3 -0.02 -0.06 -0.07 -0.04 2.97 2.78 1pmcA13 ASN 15 H -0.04 0.18 -0.10 -0.55 8.53 8.03 1pmcA13 ASN 15 HA -0.01 0.22 0.80 -0.75 4.76 5.02 1pmcA13 ASN 15 HB2 -0.01 -0.03 0.23 -0.04 2.88 3.02 1pmcA13 ASN 15 HB3 -0.00 0.02 0.05 -0.04 2.79 2.82 1pmcA13 ASN 15 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.02 1pmcA13 ASN 15 HD22 -0.01 0.13 0.08 -0.04 7.74 7.90 1pmcA13 THR 16 H 0.00 0.28 0.17 -0.55 8.28 8.19 1pmcA13 THR 16 HA 0.02 0.15 1.06 -0.75 4.39 4.86 1pmcA13 THR 16 HB 0.04 -0.01 0.03 -0.04 4.32 4.34 1pmcA13 THR 16 HG23 0.03 0.03 0.00 -0.04 1.22 1.25 1pmcA13 CYS 17 H 0.09 0.34 0.33 -0.55 8.50 8.71 1pmcA13 CYS 17 HA 0.13 0.16 1.02 -0.75 4.58 5.13 1pmcA13 CYS 17 HB2 -0.11 -0.11 -0.34 -0.04 2.97 2.37 1pmcA13 CYS 17 HB3 0.33 -0.10 -0.23 -0.04 2.97 2.93 1pmcA13 ARG 18 H 0.27 0.26 -0.15 -0.55 8.46 8.29 1pmcA13 ARG 18 HA -0.07 -0.05 0.92 -0.75 4.34 4.39 1pmcA13 ARG 18 HB2 0.04 0.06 -0.17 -0.04 1.90 1.79 1pmcA13 ARG 18 HB3 0.02 -0.15 0.21 -0.04 1.80 1.84 1pmcA13 ARG 18 HG2 -0.08 0.23 -0.13 -0.04 1.67 1.64 1pmcA13 ARG 18 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.56 1pmcA13 ARG 18 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.11 1pmcA13 ARG 18 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.07 1pmcA13 CYS 19 H -1.12 0.01 0.07 -0.55 8.50 6.92 1pmcA13 CYS 19 HA -0.10 0.06 0.51 -0.75 4.58 4.30 1pmcA13 CYS 19 HB2 -1.37 -0.16 -0.06 -0.04 2.97 1.34 1pmcA13 CYS 19 HB3 -0.40 0.04 0.13 -0.04 2.97 2.71 1pmcA13 GLY 20 H -0.01 0.42 0.25 -0.55 8.43 8.54 1pmcA13 GLY 20 HA2 -0.04 0.17 0.62 -0.51 4.01 4.25 1pmcA13 GLY 20 HA3 -0.01 -0.08 0.35 -0.51 4.01 3.76 1pmcA13 ALA 21 H -0.02 0.16 0.16 -0.55 8.40 8.15 1pmcA13 ALA 21 HA -0.03 0.09 0.23 -0.75 4.34 3.87 1pmcA13 ALA 21 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1pmcA13 ASP 22 H -0.01 -0.11 -0.71 -0.55 8.40 7.03 1pmcA13 ASP 22 HA -0.00 0.17 0.71 -0.75 4.63 4.75 1pmcA13 ASP 22 HB2 0.01 0.05 -0.07 -0.04 2.71 2.65 1pmcA13 ASP 22 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 1pmcA13 GLY 23 H 0.00 0.16 0.11 -0.55 8.43 8.16 1pmcA13 GLY 23 HA2 0.01 0.31 0.67 -0.51 4.01 4.49 1pmcA13 GLY 23 HA3 0.01 0.04 0.50 -0.51 4.01 4.05 1pmcA13 LYS 24 H 0.02 0.31 -0.57 -0.55 8.42 7.62 1pmcA13 LYS 24 HA 0.03 0.40 0.00 -0.75 4.32 4.00 1pmcA13 LYS 24 HB2 0.02 -0.17 -0.32 -0.04 1.87 1.36 1pmcA13 LYS 24 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 1pmcA13 LYS 24 HG2 0.01 -0.05 0.02 -0.04 1.46 1.41 1pmcA13 LYS 24 HG3 0.02 0.33 0.37 -0.04 1.46 2.14 1pmcA13 LYS 24 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1pmcA13 LYS 24 HD3 0.01 -0.14 -0.47 -0.04 1.68 1.04 1pmcA13 LYS 24 HE2 0.01 -0.11 -0.12 -0.04 2.99 2.73 1pmcA13 LYS 24 HE3 0.01 -0.01 -0.13 -0.04 2.99 2.82 1pmcA13 SER 25 H 0.05 0.26 0.08 -0.55 8.46 8.30 1pmcA13 SER 25 HA 0.06 0.12 0.41 -0.75 4.49 4.32 1pmcA13 SER 25 HB2 0.04 -0.07 0.05 -0.04 3.95 3.92 1pmcA13 SER 25 HB3 0.03 0.21 -0.00 -0.04 3.93 4.13 1pmcA13 ALA 26 H 0.07 0.22 0.05 -0.55 8.40 8.20 1pmcA13 ALA 26 HA 0.06 0.15 0.51 -0.75 4.34 4.31 1pmcA13 ALA 26 HB3 0.37 0.02 -0.55 -0.04 1.41 1.21 1pmcA13 ALA 27 H 0.05 0.34 0.19 -0.55 8.40 8.43 1pmcA13 ALA 27 HA 0.04 0.01 0.54 -0.75 4.34 4.18 1pmcA13 ALA 27 HB3 0.03 0.03 0.13 -0.04 1.41 1.55 1pmcA13 CYS 28 H 0.04 0.10 0.26 -0.55 8.50 8.34 1pmcA13 CYS 28 HA 0.07 0.33 1.19 -0.75 4.58 5.41 1pmcA13 CYS 28 HB2 0.05 0.00 -0.17 -0.04 2.97 2.80 1pmcA13 CYS 28 HB3 0.02 -0.05 -0.02 -0.04 2.97 2.87 1pmcA13 THR 29 H 0.02 0.43 0.35 -0.55 8.28 8.53 1pmcA13 THR 29 HA 0.01 0.10 0.83 -0.75 4.39 4.58 1pmcA13 THR 29 HB 0.02 0.04 -0.12 -0.04 4.32 4.22 1pmcA13 THR 29 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1pmcA13 LEU 30 H 0.01 0.13 0.19 -0.55 8.37 8.15 1pmcA13 LEU 30 HA -0.00 0.19 0.92 -0.75 4.35 4.70 1pmcA13 LEU 30 HB2 0.00 0.00 0.04 -0.04 1.64 1.65 1pmcA13 LEU 30 HB3 -0.00 0.01 0.11 -0.04 1.64 1.71 1pmcA13 LEU 30 HG 0.00 -0.13 -0.23 -0.04 1.64 1.24 1pmcA13 LEU 30 HD13 0.00 0.01 -0.02 -0.04 0.93 0.87 1pmcA13 LEU 30 HD23 -0.00 0.04 -0.14 -0.04 0.89 0.75 1pmcA13 LYS 31 H -0.00 0.27 0.19 -0.55 8.42 8.32 1pmcA13 LYS 31 HA -0.00 -0.02 0.34 -0.75 4.32 3.88 1pmcA13 LYS 31 HB2 0.00 0.08 0.35 -0.04 1.87 2.26 1pmcA13 LYS 31 HB3 -0.00 -0.06 -0.51 -0.04 1.79 1.18 1pmcA13 LYS 31 HG2 -0.00 0.42 -0.13 -0.04 1.46 1.70 1pmcA13 LYS 31 HG3 -0.00 -0.20 0.16 -0.04 1.46 1.37 1pmcA13 LYS 31 HD2 0.00 0.05 -0.05 -0.04 1.69 1.65 1pmcA13 LYS 31 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1pmcA13 LYS 31 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.92 1pmcA13 LYS 31 HE3 0.00 -0.03 0.06 -0.04 2.99 2.98 1pmcA13 ALA 32 H -0.00 0.06 0.14 -0.55 8.40 8.05 1pmcA13 ALA 32 HA -0.00 -0.02 0.41 -0.75 4.34 3.96 1pmcA13 ALA 32 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1pmcA13 CYS 33 H -0.01 0.03 0.21 -0.55 8.50 8.18 1pmcA13 CYS 33 HA -0.01 0.40 0.90 -0.75 4.58 5.12 1pmcA13 CYS 33 HB2 -0.01 -0.06 0.11 -0.04 2.97 2.96 1pmcA13 CYS 33 HB3 -0.01 0.05 0.06 -0.04 2.97 3.03 1pmcA13 PRO 34 HA -0.00 -0.04 0.39 -0.51 4.44 4.27 1pmcA13 PRO 34 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.31 1pmcA13 PRO 34 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 1pmcA13 PRO 34 HG2 -0.01 0.02 0.15 -0.04 2.03 2.14 1pmcA13 PRO 34 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1pmcA13 PRO 34 HD2 -0.01 0.04 0.32 -0.04 3.68 3.98 1pmcA13 PRO 34 HD3 -0.01 0.27 0.25 -0.04 3.65 4.11 1pmcA13 ASN 35 H -0.00 0.09 0.28 -0.55 8.53 8.34 1pmcA13 ASN 35 HA -0.00 -0.03 0.33 -0.75 4.76 4.30 1pmcA13 ASN 35 HB2 -0.00 -0.02 -0.44 -0.04 2.88 2.37 1pmcA13 ASN 35 HB3 -0.00 0.01 0.12 -0.04 2.79 2.88 1pmcA13 ASN 35 HD21 -0.00 -0.05 0.10 -0.04 7.03 7.03 1pmcA13 ASN 35 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.74 1pmcA13 GLN 36 H -0.01 0.05 0.07 -0.55 8.47 8.04 1pmcA13 GLN 36 HA -0.01 0.21 0.54 -0.75 4.36 4.35 1pmcA13 GLN 36 HB2 -0.01 -0.00 -0.01 -0.04 2.15 2.09 1pmcA13 GLN 36 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.06 1pmcA13 GLN 36 HG2 -0.01 0.02 0.05 -0.04 2.40 2.43 1pmcA13 GLN 36 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1pmcA13 GLN 36 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1pmcA13 GLN 36 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64