============================================================================= 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 22.578 0.124 0.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmcA16 GLU 1 HA 0.01 -0.04 0.17 -0.75 4.29 3.68 1pmcA16 GLU 1 HB2 0.01 -0.02 0.03 -0.04 2.09 2.08 1pmcA16 GLU 1 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 1pmcA16 GLU 1 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 1pmcA16 GLU 1 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1pmcA16 ILE 2 H 0.02 0.34 0.16 -0.55 8.25 8.22 1pmcA16 ILE 2 HA 0.04 0.15 0.84 -0.75 4.18 4.45 1pmcA16 ILE 2 HB 0.03 0.41 -0.15 -0.04 1.89 2.14 1pmcA16 ILE 2 HG12 0.07 0.03 -0.10 -0.04 1.49 1.44 1pmcA16 ILE 2 HG13 0.04 0.01 -0.38 -0.04 1.21 0.83 1pmcA16 ILE 2 HG23 0.08 -0.10 -0.41 -0.04 0.93 0.46 1pmcA16 ILE 2 HD13 0.07 -0.04 -0.07 -0.04 0.88 0.80 1pmcA16 SER 3 H 0.03 0.18 0.03 -0.55 8.46 8.15 1pmcA16 SER 3 HA -0.04 0.10 0.19 -0.75 4.49 3.99 1pmcA16 SER 3 HB2 -0.00 -0.08 -0.37 -0.04 3.95 3.46 1pmcA16 SER 3 HB3 -0.03 -0.05 -0.05 -0.04 3.93 3.76 1pmcA16 CYS 4 H -0.10 0.31 0.01 -0.55 8.50 8.17 1pmcA16 CYS 4 HA -0.13 0.06 0.29 -0.75 4.58 4.05 1pmcA16 CYS 4 HB2 -0.57 0.01 -0.09 -0.04 2.97 2.27 1pmcA16 CYS 4 HB3 -0.30 0.22 0.26 -0.04 2.97 3.11 1pmcA16 GLU 5 H -0.15 0.13 0.05 -0.55 8.60 8.09 1pmcA16 GLU 5 HA -0.08 0.09 0.36 -0.75 4.29 3.91 1pmcA16 GLU 5 HB2 -0.09 -0.03 0.16 -0.04 2.09 2.09 1pmcA16 GLU 5 HB3 -0.08 -0.02 0.07 -0.04 1.99 1.92 1pmcA16 GLU 5 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.27 1pmcA16 GLU 5 HG3 -0.05 0.07 0.04 -0.04 2.34 2.36 1pmcA16 PRO 6 HA -0.09 -0.11 0.24 -0.51 4.44 3.96 1pmcA16 PRO 6 HB2 -0.04 0.13 0.05 -0.04 2.28 2.39 1pmcA16 PRO 6 HB3 -0.05 -0.36 0.22 -0.04 2.02 1.79 1pmcA16 PRO 6 HG2 -0.04 0.06 0.17 -0.04 2.03 2.18 1pmcA16 PRO 6 HG3 -0.04 0.04 0.14 -0.04 2.03 2.13 1pmcA16 PRO 6 HD2 -0.06 0.04 0.24 -0.04 3.68 3.86 1pmcA16 PRO 6 HD3 -0.07 0.27 0.31 -0.04 3.65 4.11 1pmcA16 GLY 7 H -0.05 0.37 -0.03 -0.55 8.43 8.17 1pmcA16 GLY 7 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.88 1pmcA16 GLY 7 HA3 -0.02 0.15 0.85 -0.51 4.01 4.47 1pmcA16 LYS 8 H -0.06 0.31 -0.15 -0.55 8.42 7.96 1pmcA16 LYS 8 HA 0.01 0.14 0.82 -0.75 4.32 4.53 1pmcA16 LYS 8 HB2 -0.06 0.03 0.00 -0.04 1.87 1.80 1pmcA16 LYS 8 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.83 1pmcA16 LYS 8 HG2 -0.04 0.01 -0.39 -0.04 1.46 1.00 1pmcA16 LYS 8 HG3 -0.03 -0.06 -0.08 -0.04 1.46 1.24 1pmcA16 LYS 8 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.61 1pmcA16 LYS 8 HD3 -0.01 0.03 -0.27 -0.04 1.68 1.38 1pmcA16 LYS 8 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1pmcA16 LYS 8 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1pmcA16 THR 9 H 0.05 0.12 0.20 -0.55 8.28 8.10 1pmcA16 THR 9 HA 0.26 -0.00 0.96 -0.75 4.39 4.85 1pmcA16 THR 9 HB 0.08 -0.03 0.07 -0.04 4.32 4.40 1pmcA16 THR 9 HG23 0.08 0.02 0.20 -0.04 1.22 1.48 1pmcA16 PHE 10 H 0.37 0.60 0.13 -0.55 8.34 8.89 1pmcA16 PHE 10 HA 0.00 0.13 0.52 -0.75 4.62 4.52 1pmcA16 PHE 10 HB2 0.00 -0.12 0.10 -0.04 3.15 3.09 1pmcA16 PHE 10 HB3 0.00 0.16 -0.30 -0.04 3.06 2.87 1pmcA16 PHE 10 HD2 0.00 -0.05 -0.21 -0.04 7.28 6.98 1pmcA16 PHE 10 HE2 0.00 -0.03 -0.37 -0.04 7.38 6.95 1pmcA16 PHE 10 HZ 0.00 -0.02 -0.35 -0.04 7.32 6.91 1pmcA16 LYS 11 H 0.06 0.07 0.10 -0.55 8.42 8.10 1pmcA16 LYS 11 HA -0.17 0.21 0.90 -0.75 4.32 4.50 1pmcA16 LYS 11 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 1pmcA16 LYS 11 HB3 -0.03 -0.20 0.23 -0.04 1.79 1.75 1pmcA16 LYS 11 HG2 -0.05 -0.01 -0.11 -0.04 1.46 1.25 1pmcA16 LYS 11 HG3 -0.09 0.32 -0.07 -0.04 1.46 1.57 1pmcA16 LYS 11 HD2 -0.02 -0.11 0.01 -0.04 1.69 1.53 1pmcA16 LYS 11 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 1pmcA16 LYS 11 HE2 -0.02 -0.08 -0.03 -0.04 2.99 2.82 1pmcA16 LYS 11 HE3 -0.05 0.40 -0.01 -0.04 2.99 3.30 1pmcA16 ASP 12 H -0.08 0.01 0.09 -0.55 8.40 7.88 1pmcA16 ASP 12 HA -0.04 0.01 0.34 -0.75 4.63 4.19 1pmcA16 ASP 12 HB2 -0.65 -0.13 -0.49 -0.04 2.71 1.39 1pmcA16 ASP 12 HB3 -0.42 0.14 -0.13 -0.04 2.70 2.25 1pmcA16 LYS 13 H -0.04 0.04 0.09 -0.55 8.42 7.96 1pmcA16 LYS 13 HA -0.03 0.02 0.30 -0.75 4.32 3.86 1pmcA16 LYS 13 HB2 -0.09 0.21 -0.28 -0.04 1.87 1.66 1pmcA16 LYS 13 HB3 -0.05 -0.10 0.16 -0.04 1.79 1.76 1pmcA16 LYS 13 HG2 -0.05 -0.09 -0.05 -0.04 1.46 1.23 1pmcA16 LYS 13 HG3 -0.07 0.03 -0.15 -0.04 1.46 1.23 1pmcA16 LYS 13 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1pmcA16 LYS 13 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 1pmcA16 LYS 13 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1pmcA16 LYS 13 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.96 1pmcA16 CYS 14 H -0.04 0.04 0.16 -0.55 8.50 8.10 1pmcA16 CYS 14 HA -0.03 0.22 0.86 -0.75 4.58 4.87 1pmcA16 CYS 14 HB2 -0.02 -0.01 0.21 -0.04 2.97 3.10 1pmcA16 CYS 14 HB3 -0.02 -0.03 -0.05 -0.04 2.97 2.83 1pmcA16 ASN 15 H -0.07 0.03 -0.09 -0.55 8.53 7.86 1pmcA16 ASN 15 HA -0.04 0.25 0.86 -0.75 4.76 5.08 1pmcA16 ASN 15 HB2 -0.05 -0.06 0.25 -0.04 2.88 2.97 1pmcA16 ASN 15 HB3 -0.05 -0.00 0.10 -0.04 2.79 2.80 1pmcA16 ASN 15 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.94 1pmcA16 ASN 15 HD22 -0.02 0.15 0.07 -0.04 7.74 7.90 1pmcA16 THR 16 H -0.07 0.29 0.18 -0.55 8.28 8.13 1pmcA16 THR 16 HA -0.14 0.21 1.03 -0.75 4.39 4.74 1pmcA16 THR 16 HB -0.05 -0.02 0.01 -0.04 4.32 4.22 1pmcA16 THR 16 HG23 -0.04 0.02 0.05 -0.04 1.22 1.20 1pmcA16 CYS 17 H -0.37 0.47 0.27 -0.55 8.50 8.31 1pmcA16 CYS 17 HA -0.14 0.11 0.95 -0.75 4.58 4.75 1pmcA16 CYS 17 HB2 -1.80 -0.05 -0.31 -0.04 2.97 0.77 1pmcA16 CYS 17 HB3 -0.38 -0.15 -0.22 -0.04 2.97 2.18 1pmcA16 ARG 18 H 0.17 0.30 -0.04 -0.55 8.46 8.35 1pmcA16 ARG 18 HA 0.26 0.03 0.89 -0.75 4.34 4.77 1pmcA16 ARG 18 HB2 0.07 0.05 -0.12 -0.04 1.90 1.86 1pmcA16 ARG 18 HB3 0.09 -0.02 0.22 -0.04 1.80 2.04 1pmcA16 ARG 18 HG2 0.08 0.20 -0.21 -0.04 1.67 1.70 1pmcA16 ARG 18 HG3 0.06 -0.00 -0.05 -0.04 1.67 1.63 1pmcA16 ARG 18 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 1pmcA16 ARG 18 HD3 0.05 -0.18 0.04 -0.04 3.22 3.09 1pmcA16 CYS 19 H 0.31 0.10 0.08 -0.55 8.50 8.44 1pmcA16 CYS 19 HA -0.02 0.00 0.49 -0.75 4.58 4.30 1pmcA16 CYS 19 HB2 -1.72 -0.08 -0.13 -0.04 2.97 1.00 1pmcA16 CYS 19 HB3 -0.38 0.26 -0.06 -0.04 2.97 2.75 1pmcA16 GLY 20 H -0.03 0.31 0.38 -0.55 8.43 8.54 1pmcA16 GLY 20 HA2 -0.03 -0.13 0.43 -0.51 4.01 3.77 1pmcA16 GLY 20 HA3 -0.00 0.26 0.52 -0.51 4.01 4.28 1pmcA16 ALA 21 H 0.02 0.14 0.04 -0.55 8.40 8.05 1pmcA16 ALA 21 HA 0.01 0.10 0.30 -0.75 4.34 4.00 1pmcA16 ALA 21 HB3 0.02 -0.01 -0.15 -0.04 1.41 1.22 1pmcA16 ASP 22 H -0.01 -0.18 -0.28 -0.55 8.40 7.38 1pmcA16 ASP 22 HA -0.01 0.19 0.38 -0.75 4.63 4.43 1pmcA16 ASP 22 HB2 -0.00 0.02 -0.67 -0.04 2.71 2.02 1pmcA16 ASP 22 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.70 1pmcA16 GLY 23 H -0.04 0.15 0.04 -0.55 8.43 8.04 1pmcA16 GLY 23 HA2 -0.06 0.15 0.43 -0.51 4.01 4.02 1pmcA16 GLY 23 HA3 -0.03 0.11 0.41 -0.51 4.01 3.99 1pmcA16 LYS 24 H -0.03 -0.31 -0.78 -0.55 8.42 6.75 1pmcA16 LYS 24 HA -0.02 0.23 0.10 -0.75 4.32 3.88 1pmcA16 LYS 24 HB2 -0.01 0.03 -0.13 -0.04 1.87 1.72 1pmcA16 LYS 24 HB3 0.00 -0.02 0.19 -0.04 1.79 1.92 1pmcA16 LYS 24 HG2 -0.01 0.12 0.37 -0.04 1.46 1.90 1pmcA16 LYS 24 HG3 -0.01 0.01 -0.41 -0.04 1.46 1.01 1pmcA16 LYS 24 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.60 1pmcA16 LYS 24 HD3 -0.00 0.01 0.09 -0.04 1.68 1.74 1pmcA16 LYS 24 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 1pmcA16 LYS 24 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1pmcA16 SER 25 H -0.02 0.04 0.01 -0.55 8.46 7.94 1pmcA16 SER 25 HA 0.06 0.17 0.33 -0.75 4.49 4.30 1pmcA16 SER 25 HB2 0.03 -0.01 0.02 -0.04 3.95 3.95 1pmcA16 SER 25 HB3 0.02 0.28 0.09 -0.04 3.93 4.28 1pmcA16 ALA 26 H 0.09 0.34 0.13 -0.55 8.40 8.41 1pmcA16 ALA 26 HA 0.10 -0.05 0.59 -0.75 4.34 4.22 1pmcA16 ALA 26 HB3 0.37 0.06 -0.68 -0.04 1.41 1.12 1pmcA16 ALA 27 H 0.09 0.38 0.22 -0.55 8.40 8.54 1pmcA16 ALA 27 HA 0.03 0.08 0.70 -0.75 4.34 4.40 1pmcA16 ALA 27 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1pmcA16 CYS 28 H 0.00 0.11 0.18 -0.55 8.50 8.25 1pmcA16 CYS 28 HA -0.05 0.23 1.15 -0.75 4.58 5.16 1pmcA16 CYS 28 HB2 -0.04 -0.05 -0.17 -0.04 2.97 2.67 1pmcA16 CYS 28 HB3 -0.04 -0.01 -0.03 -0.04 2.97 2.85 1pmcA16 THR 29 H -0.06 0.38 0.32 -0.55 8.28 8.38 1pmcA16 THR 29 HA -0.02 0.09 0.80 -0.75 4.39 4.51 1pmcA16 THR 29 HB -0.02 0.06 -0.15 -0.04 4.32 4.16 1pmcA16 THR 29 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 1pmcA16 LEU 30 H -0.02 0.13 0.19 -0.55 8.37 8.13 1pmcA16 LEU 30 HA -0.03 0.18 0.88 -0.75 4.35 4.63 1pmcA16 LEU 30 HB2 -0.01 0.01 0.04 -0.04 1.64 1.63 1pmcA16 LEU 30 HB3 -0.02 0.01 0.10 -0.04 1.64 1.70 1pmcA16 LEU 30 HG -0.02 -0.13 -0.19 -0.04 1.64 1.26 1pmcA16 LEU 30 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1pmcA16 LEU 30 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 1pmcA16 LYS 31 H -0.02 0.28 0.19 -0.55 8.42 8.31 1pmcA16 LYS 31 HA -0.01 -0.02 0.33 -0.75 4.32 3.86 1pmcA16 LYS 31 HB2 -0.02 0.00 -0.72 -0.04 1.87 1.09 1pmcA16 LYS 31 HB3 -0.02 0.08 0.02 -0.04 1.79 1.84 1pmcA16 LYS 31 HG2 -0.01 -0.12 0.19 -0.04 1.46 1.48 1pmcA16 LYS 31 HG3 -0.01 0.17 0.28 -0.04 1.46 1.86 1pmcA16 LYS 31 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1pmcA16 LYS 31 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1pmcA16 LYS 31 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.98 1pmcA16 LYS 31 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1pmcA16 ALA 32 H -0.01 0.06 0.13 -0.55 8.40 8.03 1pmcA16 ALA 32 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 1pmcA16 ALA 32 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1pmcA16 CYS 33 H -0.01 0.08 0.19 -0.55 8.50 8.21 1pmcA16 CYS 33 HA -0.02 0.41 0.96 -0.75 4.58 5.18 1pmcA16 CYS 33 HB2 -0.01 -0.13 0.09 -0.04 2.97 2.87 1pmcA16 CYS 33 HB3 -0.01 0.04 0.03 -0.04 2.97 2.99 1pmcA16 PRO 34 HA -0.01 -0.03 0.42 -0.51 4.44 4.31 1pmcA16 PRO 34 HB2 -0.01 0.11 0.02 -0.04 2.28 2.36 1pmcA16 PRO 34 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1pmcA16 PRO 34 HG2 -0.01 0.06 0.08 -0.04 2.03 2.11 1pmcA16 PRO 34 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 1pmcA16 PRO 34 HD2 -0.02 0.13 0.34 -0.04 3.68 4.09 1pmcA16 PRO 34 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 1pmcA16 ASN 35 H -0.01 0.03 0.17 -0.55 8.53 8.18 1pmcA16 ASN 35 HA -0.00 -0.01 0.35 -0.75 4.76 4.34 1pmcA16 ASN 35 HB2 -0.00 -0.01 0.17 -0.04 2.88 2.99 1pmcA16 ASN 35 HB3 -0.00 -0.01 -0.04 -0.04 2.79 2.70 1pmcA16 ASN 35 HD21 -0.00 0.01 0.04 -0.04 7.03 7.03 1pmcA16 ASN 35 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1pmcA16 GLN 36 H -0.00 0.05 0.09 -0.55 8.47 8.06 1pmcA16 GLN 36 HA -0.00 0.17 0.25 -0.75 4.36 4.02 1pmcA16 GLN 36 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 1pmcA16 GLN 36 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1pmcA16 GLN 36 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 1pmcA16 GLN 36 HG3 -0.00 0.02 0.01 -0.04 2.39 2.38 1pmcA16 GLN 36 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1pmcA16 GLN 36 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63