============================================================================= 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 22.334 -0.204 -0.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmcA19 GLU 1 HA -0.01 -0.07 0.13 -0.75 4.29 3.58 1pmcA19 GLU 1 HB2 0.00 0.11 0.06 -0.04 2.09 2.22 1pmcA19 GLU 1 HB3 0.00 -0.09 0.15 -0.04 1.99 2.01 1pmcA19 GLU 1 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.34 1pmcA19 GLU 1 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1pmcA19 ILE 2 H 0.00 0.05 0.08 -0.55 8.25 7.84 1pmcA19 ILE 2 HA -0.02 0.05 0.47 -0.75 4.18 3.93 1pmcA19 ILE 2 HB 0.04 0.34 -0.17 -0.04 1.89 2.06 1pmcA19 ILE 2 HG12 -0.02 0.01 -0.15 -0.04 1.49 1.29 1pmcA19 ILE 2 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 1pmcA19 ILE 2 HG23 0.12 -0.07 -0.46 -0.04 0.93 0.48 1pmcA19 ILE 2 HD13 0.04 -0.05 -0.10 -0.04 0.88 0.73 1pmcA19 SER 3 H 0.10 0.14 0.01 -0.55 8.46 8.16 1pmcA19 SER 3 HA 0.05 0.02 0.53 -0.75 4.49 4.34 1pmcA19 SER 3 HB2 0.04 -0.07 0.16 -0.04 3.95 4.05 1pmcA19 SER 3 HB3 0.03 0.28 -0.34 -0.04 3.93 3.85 1pmcA19 CYS 4 H 0.06 0.03 0.11 -0.55 8.50 8.16 1pmcA19 CYS 4 HA 0.07 -0.04 0.35 -0.75 4.58 4.20 1pmcA19 CYS 4 HB2 0.20 -0.07 -0.01 -0.04 2.97 3.05 1pmcA19 CYS 4 HB3 0.31 0.14 -0.53 -0.04 2.97 2.85 1pmcA19 GLU 5 H 0.01 0.03 0.13 -0.55 8.60 8.22 1pmcA19 GLU 5 HA -0.00 0.12 0.52 -0.75 4.29 4.17 1pmcA19 GLU 5 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 1pmcA19 GLU 5 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 1pmcA19 GLU 5 HG2 -0.02 -0.00 -0.08 -0.04 2.34 2.20 1pmcA19 GLU 5 HG3 -0.02 0.16 -0.00 -0.04 2.34 2.44 1pmcA19 PRO 6 HA -0.05 0.29 0.24 -0.51 4.44 4.42 1pmcA19 PRO 6 HB2 -0.02 0.15 -0.38 -0.04 2.28 1.99 1pmcA19 PRO 6 HB3 -0.01 -0.40 -0.83 -0.04 2.02 0.74 1pmcA19 PRO 6 HG2 -0.01 0.02 -0.08 -0.04 2.03 1.92 1pmcA19 PRO 6 HG3 -0.00 0.23 -0.57 -0.04 2.03 1.65 1pmcA19 PRO 6 HD2 -0.01 0.02 0.13 -0.04 3.68 3.78 1pmcA19 PRO 6 HD3 -0.00 0.19 0.04 -0.04 3.65 3.84 1pmcA19 GLY 7 H -0.08 0.75 0.27 -0.55 8.43 8.82 1pmcA19 GLY 7 HA2 -0.06 -0.07 0.34 -0.51 4.01 3.72 1pmcA19 GLY 7 HA3 -0.05 0.12 0.80 -0.51 4.01 4.37 1pmcA19 LYS 8 H -0.13 0.33 -0.14 -0.55 8.42 7.92 1pmcA19 LYS 8 HA -0.12 0.09 0.67 -0.75 4.32 4.20 1pmcA19 LYS 8 HB2 -0.24 0.01 0.04 -0.04 1.87 1.64 1pmcA19 LYS 8 HB3 -0.14 -0.05 0.14 -0.04 1.79 1.69 1pmcA19 LYS 8 HG2 -0.07 -0.02 -0.23 -0.04 1.46 1.09 1pmcA19 LYS 8 HG3 -0.08 0.37 -0.07 -0.04 1.46 1.63 1pmcA19 LYS 8 HD2 -0.03 -0.11 0.04 -0.04 1.69 1.55 1pmcA19 LYS 8 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.61 1pmcA19 LYS 8 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.88 1pmcA19 LYS 8 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1pmcA19 THR 9 H -0.18 0.18 0.23 -0.55 8.28 7.96 1pmcA19 THR 9 HA -0.47 -0.06 0.97 -0.75 4.39 4.08 1pmcA19 THR 9 HB -0.06 -0.03 0.05 -0.04 4.32 4.24 1pmcA19 THR 9 HG23 -0.00 0.02 0.16 -0.04 1.22 1.36 1pmcA19 PHE 10 H 0.27 0.59 0.11 -0.55 8.34 8.76 1pmcA19 PHE 10 HA 0.00 0.11 0.46 -0.75 4.62 4.44 1pmcA19 PHE 10 HB2 0.00 -0.22 0.11 -0.04 3.15 3.00 1pmcA19 PHE 10 HB3 0.00 0.22 -0.08 -0.04 3.06 3.15 1pmcA19 PHE 10 HD2 0.00 0.11 -0.31 -0.04 7.28 7.04 1pmcA19 PHE 10 HE2 0.00 -0.00 -0.32 -0.04 7.38 7.02 1pmcA19 PHE 10 HZ 0.00 0.09 -0.15 -0.04 7.32 7.22 1pmcA19 LYS 11 H 0.11 0.07 0.11 -0.55 8.42 8.16 1pmcA19 LYS 11 HA 0.04 0.17 0.89 -0.75 4.32 4.67 1pmcA19 LYS 11 HB2 0.03 -0.03 0.07 -0.04 1.87 1.89 1pmcA19 LYS 11 HB3 -0.03 -0.18 0.18 -0.04 1.79 1.72 1pmcA19 LYS 11 HG2 -0.02 0.30 -0.15 -0.04 1.46 1.54 1pmcA19 LYS 11 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.35 1pmcA19 LYS 11 HD2 -0.04 -0.19 -0.08 -0.04 1.69 1.34 1pmcA19 LYS 11 HD3 -0.05 0.21 -0.40 -0.04 1.68 1.40 1pmcA19 LYS 11 HE2 -0.02 0.04 -0.11 -0.04 2.99 2.86 1pmcA19 LYS 11 HE3 -0.01 0.05 -0.10 -0.04 2.99 2.88 1pmcA19 ASP 12 H -0.19 -0.02 0.05 -0.55 8.40 7.69 1pmcA19 ASP 12 HA -0.25 0.04 0.27 -0.75 4.63 3.94 1pmcA19 ASP 12 HB2 -1.22 -0.11 -0.40 -0.04 2.71 0.94 1pmcA19 ASP 12 HB3 -0.43 0.14 -0.22 -0.04 2.70 2.14 1pmcA19 LYS 13 H -0.14 0.07 0.05 -0.55 8.42 7.85 1pmcA19 LYS 13 HA -0.06 0.03 0.30 -0.75 4.32 3.83 1pmcA19 LYS 13 HB2 -0.06 0.18 -0.26 -0.04 1.87 1.69 1pmcA19 LYS 13 HB3 -0.04 -0.05 0.15 -0.04 1.79 1.81 1pmcA19 LYS 13 HG2 -0.06 0.03 0.01 -0.04 1.46 1.40 1pmcA19 LYS 13 HG3 -0.11 -0.08 -0.15 -0.04 1.46 1.08 1pmcA19 LYS 13 HD2 -0.03 0.03 -0.12 -0.04 1.69 1.53 1pmcA19 LYS 13 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 1pmcA19 LYS 13 HE2 -0.05 -0.03 -0.10 -0.04 2.99 2.77 1pmcA19 LYS 13 HE3 -0.01 0.07 -0.08 -0.04 2.99 2.93 1pmcA19 CYS 14 H -0.03 -0.03 0.19 -0.55 8.50 8.09 1pmcA19 CYS 14 HA -0.03 0.21 0.82 -0.75 4.58 4.82 1pmcA19 CYS 14 HB2 -0.02 0.05 0.15 -0.04 2.97 3.11 1pmcA19 CYS 14 HB3 -0.02 -0.04 -0.16 -0.04 2.97 2.71 1pmcA19 ASN 15 H -0.03 -0.01 0.03 -0.55 8.53 7.98 1pmcA19 ASN 15 HA -0.00 0.28 0.88 -0.75 4.76 5.17 1pmcA19 ASN 15 HB2 -0.00 -0.08 0.26 -0.04 2.88 3.02 1pmcA19 ASN 15 HB3 0.01 0.02 0.14 -0.04 2.79 2.91 1pmcA19 ASN 15 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.99 1pmcA19 ASN 15 HD22 -0.00 0.13 0.09 -0.04 7.74 7.91 1pmcA19 THR 16 H 0.01 0.29 0.18 -0.55 8.28 8.22 1pmcA19 THR 16 HA 0.04 0.16 1.07 -0.75 4.39 4.90 1pmcA19 THR 16 HB 0.05 0.01 0.04 -0.04 4.32 4.37 1pmcA19 THR 16 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 1pmcA19 CYS 17 H 0.14 0.34 0.21 -0.55 8.50 8.63 1pmcA19 CYS 17 HA 0.13 0.13 0.97 -0.75 4.58 5.06 1pmcA19 CYS 17 HB2 0.00 -0.10 -0.36 -0.04 2.97 2.47 1pmcA19 CYS 17 HB3 0.35 -0.12 -0.21 -0.04 2.97 2.95 1pmcA19 ARG 18 H 0.30 0.22 -0.16 -0.55 8.46 8.27 1pmcA19 ARG 18 HA -0.14 0.00 0.90 -0.75 4.34 4.35 1pmcA19 ARG 18 HB2 0.03 0.06 -0.18 -0.04 1.90 1.77 1pmcA19 ARG 18 HB3 0.03 -0.14 0.18 -0.04 1.80 1.83 1pmcA19 ARG 18 HG2 -0.05 -0.07 -0.14 -0.04 1.67 1.37 1pmcA19 ARG 18 HG3 -0.10 0.13 -0.07 -0.04 1.67 1.60 1pmcA19 ARG 18 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 1pmcA19 ARG 18 HD3 -0.01 -0.07 -0.06 -0.04 3.22 3.04 1pmcA19 CYS 19 H -1.28 0.02 0.01 -0.55 8.50 6.70 1pmcA19 CYS 19 HA 0.02 0.08 0.45 -0.75 4.58 4.38 1pmcA19 CYS 19 HB2 -1.28 -0.17 -0.11 -0.04 2.97 1.36 1pmcA19 CYS 19 HB3 -0.38 0.05 0.19 -0.04 2.97 2.78 1pmcA19 GLY 20 H 0.07 0.44 -0.20 -0.55 8.43 8.19 1pmcA19 GLY 20 HA2 0.00 0.05 0.30 -0.51 4.01 3.85 1pmcA19 GLY 20 HA3 0.02 -0.18 0.21 -0.51 4.01 3.55 1pmcA19 ALA 21 H -0.00 0.10 0.15 -0.55 8.40 8.10 1pmcA19 ALA 21 HA -0.02 0.19 0.60 -0.75 4.34 4.35 1pmcA19 ALA 21 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1pmcA19 ASP 22 H 0.00 -0.13 -0.19 -0.55 8.40 7.53 1pmcA19 ASP 22 HA -0.00 0.29 0.93 -0.75 4.63 5.09 1pmcA19 ASP 22 HB2 0.00 0.05 -0.01 -0.04 2.71 2.71 1pmcA19 ASP 22 HB3 0.00 0.04 -0.04 -0.04 2.70 2.66 1pmcA19 GLY 23 H 0.01 -0.13 -0.14 -0.55 8.43 7.63 1pmcA19 GLY 23 HA2 0.01 0.20 0.32 -0.51 4.01 4.03 1pmcA19 GLY 23 HA3 0.01 0.11 0.51 -0.51 4.01 4.14 1pmcA19 LYS 24 H 0.02 0.09 -0.06 -0.55 8.42 7.92 1pmcA19 LYS 24 HA 0.05 0.22 0.69 -0.75 4.32 4.53 1pmcA19 LYS 24 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 1pmcA19 LYS 24 HB3 0.03 0.29 0.08 -0.04 1.79 2.15 1pmcA19 LYS 24 HG2 0.03 0.04 -0.14 -0.04 1.46 1.35 1pmcA19 LYS 24 HG3 0.02 -0.10 -0.23 -0.04 1.46 1.11 1pmcA19 LYS 24 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1pmcA19 LYS 24 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1pmcA19 LYS 24 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1pmcA19 LYS 24 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1pmcA19 SER 25 H 0.06 0.21 -0.30 -0.55 8.46 7.89 1pmcA19 SER 25 HA 0.05 0.29 0.88 -0.75 4.49 4.95 1pmcA19 SER 25 HB2 0.04 -0.03 0.11 -0.04 3.95 4.03 1pmcA19 SER 25 HB3 0.03 0.13 -0.03 -0.04 3.93 4.02 1pmcA19 ALA 26 H 0.07 0.17 0.03 -0.55 8.40 8.13 1pmcA19 ALA 26 HA 0.14 0.35 0.43 -0.75 4.34 4.51 1pmcA19 ALA 26 HB3 0.41 0.05 -0.27 -0.04 1.41 1.55 1pmcA19 ALA 27 H 0.06 0.30 0.18 -0.55 8.40 8.40 1pmcA19 ALA 27 HA 0.04 0.00 0.51 -0.75 4.34 4.14 1pmcA19 ALA 27 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 1pmcA19 CYS 28 H 0.04 0.07 0.25 -0.55 8.50 8.31 1pmcA19 CYS 28 HA 0.07 0.29 1.16 -0.75 4.58 5.35 1pmcA19 CYS 28 HB2 0.04 0.04 -0.11 -0.04 2.97 2.90 1pmcA19 CYS 28 HB3 0.02 -0.04 -0.02 -0.04 2.97 2.90 1pmcA19 THR 29 H 0.03 0.40 0.33 -0.55 8.28 8.50 1pmcA19 THR 29 HA 0.01 0.09 0.81 -0.75 4.39 4.55 1pmcA19 THR 29 HB 0.03 0.05 -0.16 -0.04 4.32 4.19 1pmcA19 THR 29 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.13 1pmcA19 LEU 30 H 0.01 0.12 0.20 -0.55 8.37 8.15 1pmcA19 LEU 30 HA 0.00 0.19 0.89 -0.75 4.35 4.67 1pmcA19 LEU 30 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 1pmcA19 LEU 30 HB3 0.00 0.02 0.11 -0.04 1.64 1.73 1pmcA19 LEU 30 HG 0.01 -0.13 -0.15 -0.04 1.64 1.32 1pmcA19 LEU 30 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1pmcA19 LEU 30 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 1pmcA19 LYS 31 H 0.00 0.29 0.20 -0.55 8.42 8.35 1pmcA19 LYS 31 HA 0.00 -0.02 0.32 -0.75 4.32 3.87 1pmcA19 LYS 31 HB2 0.01 0.01 -0.69 -0.04 1.87 1.16 1pmcA19 LYS 31 HB3 0.00 0.05 0.05 -0.04 1.79 1.86 1pmcA19 LYS 31 HG2 0.00 -0.06 0.23 -0.04 1.46 1.59 1pmcA19 LYS 31 HG3 0.01 0.02 0.15 -0.04 1.46 1.59 1pmcA19 LYS 31 HD2 0.00 0.02 0.09 -0.04 1.69 1.77 1pmcA19 LYS 31 HD3 0.00 -0.07 0.12 -0.04 1.68 1.69 1pmcA19 LYS 31 HE2 0.00 -0.03 0.04 -0.04 2.99 2.97 1pmcA19 LYS 31 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1pmcA19 ALA 32 H 0.00 0.06 0.14 -0.55 8.40 8.05 1pmcA19 ALA 32 HA -0.00 -0.03 0.36 -0.75 4.34 3.92 1pmcA19 ALA 32 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1pmcA19 CYS 33 H -0.00 0.02 0.08 -0.55 8.50 8.05 1pmcA19 CYS 33 HA -0.01 0.52 1.01 -0.75 4.58 5.36 1pmcA19 CYS 33 HB2 -0.01 -0.13 0.18 -0.04 2.97 2.97 1pmcA19 CYS 33 HB3 -0.01 0.02 0.17 -0.04 2.97 3.11 1pmcA19 PRO 34 HA -0.00 0.01 0.32 -0.51 4.44 4.25 1pmcA19 PRO 34 HB2 -0.00 -0.07 0.12 -0.04 2.28 2.28 1pmcA19 PRO 34 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1pmcA19 PRO 34 HG2 -0.01 0.07 -0.04 -0.04 2.03 2.01 1pmcA19 PRO 34 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 1pmcA19 PRO 34 HD2 -0.01 0.42 0.15 -0.04 3.68 4.21 1pmcA19 PRO 34 HD3 -0.00 0.00 -0.20 -0.04 3.65 3.41 1pmcA19 ASN 35 H -0.01 0.03 0.10 -0.55 8.53 8.12 1pmcA19 ASN 35 HA -0.01 -0.05 0.35 -0.75 4.76 4.30 1pmcA19 ASN 35 HB2 -0.01 -0.03 -0.67 -0.04 2.88 2.12 1pmcA19 ASN 35 HB3 -0.01 0.11 0.37 -0.04 2.79 3.22 1pmcA19 ASN 35 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 1pmcA19 ASN 35 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.68 1pmcA19 GLN 36 H -0.01 0.04 0.00 -0.55 8.47 7.96 1pmcA19 GLN 36 HA -0.01 0.23 0.34 -0.75 4.36 4.17 1pmcA19 GLN 36 HB2 -0.00 -0.05 0.06 -0.04 2.15 2.11 1pmcA19 GLN 36 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 1pmcA19 GLN 36 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 1pmcA19 GLN 36 HG3 -0.00 0.05 0.04 -0.04 2.39 2.43 1pmcA19 GLN 36 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 1pmcA19 GLN 36 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63