============================================================================= 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 22.654 0.158 0.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmcA15 GLU 1 HA 0.01 -0.12 0.19 -0.75 4.29 3.62 1pmcA15 GLU 1 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1pmcA15 GLU 1 HB3 0.01 0.11 0.04 -0.04 1.99 2.10 1pmcA15 GLU 1 HG2 0.01 -0.06 0.09 -0.04 2.34 2.35 1pmcA15 GLU 1 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 1pmcA15 ILE 2 H 0.02 -0.01 0.09 -0.55 8.25 7.80 1pmcA15 ILE 2 HA 0.04 -0.02 0.27 -0.75 4.18 3.72 1pmcA15 ILE 2 HB 0.04 0.35 -0.06 -0.04 1.89 2.18 1pmcA15 ILE 2 HG12 0.05 0.01 0.01 -0.04 1.49 1.53 1pmcA15 ILE 2 HG13 0.03 -0.01 0.07 -0.04 1.21 1.27 1pmcA15 ILE 2 HG23 0.09 -0.10 -0.46 -0.04 0.93 0.42 1pmcA15 ILE 2 HD13 0.07 -0.03 -0.02 -0.04 0.88 0.85 1pmcA15 SER 3 H 0.06 0.10 0.01 -0.55 8.46 8.08 1pmcA15 SER 3 HA -0.02 0.12 -0.17 -0.75 4.49 3.67 1pmcA15 SER 3 HB2 -0.01 -0.11 -0.03 -0.04 3.95 3.75 1pmcA15 SER 3 HB3 -0.00 0.25 0.24 -0.04 3.93 4.37 1pmcA15 CYS 4 H -0.09 0.24 0.02 -0.55 8.50 8.12 1pmcA15 CYS 4 HA -0.12 0.05 0.34 -0.75 4.58 4.10 1pmcA15 CYS 4 HB2 -0.91 -0.02 -0.06 -0.04 2.97 1.94 1pmcA15 CYS 4 HB3 -0.17 0.19 0.07 -0.04 2.97 3.02 1pmcA15 GLU 5 H -0.23 0.09 0.05 -0.55 8.60 7.96 1pmcA15 GLU 5 HA -0.10 0.07 0.35 -0.75 4.29 3.85 1pmcA15 GLU 5 HB2 -0.18 -0.03 0.11 -0.04 2.09 1.95 1pmcA15 GLU 5 HB3 -0.11 -0.01 0.00 -0.04 1.99 1.84 1pmcA15 GLU 5 HG2 -0.05 0.02 0.01 -0.04 2.34 2.29 1pmcA15 GLU 5 HG3 -0.06 0.01 0.05 -0.04 2.34 2.30 1pmcA15 PRO 6 HA -0.10 0.30 0.10 -0.51 4.44 4.24 1pmcA15 PRO 6 HB2 -0.04 0.30 -0.03 -0.04 2.28 2.47 1pmcA15 PRO 6 HB3 -0.06 -0.22 -0.42 -0.04 2.02 1.28 1pmcA15 PRO 6 HG2 -0.04 -0.01 0.15 -0.04 2.03 2.08 1pmcA15 PRO 6 HG3 -0.04 -0.05 0.12 -0.04 2.03 2.02 1pmcA15 PRO 6 HD2 -0.07 -0.03 0.20 -0.04 3.68 3.75 1pmcA15 PRO 6 HD3 -0.08 0.24 0.24 -0.04 3.65 4.01 1pmcA15 GLY 7 H -0.07 0.50 -0.34 -0.55 8.43 7.97 1pmcA15 GLY 7 HA2 -0.02 -0.13 0.20 -0.51 4.01 3.54 1pmcA15 GLY 7 HA3 -0.03 0.11 0.70 -0.51 4.01 4.28 1pmcA15 LYS 8 H -0.09 0.35 -0.45 -0.55 8.42 7.68 1pmcA15 LYS 8 HA -0.01 0.12 0.79 -0.75 4.32 4.46 1pmcA15 LYS 8 HB2 -0.08 0.03 -0.03 -0.04 1.87 1.75 1pmcA15 LYS 8 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.78 1pmcA15 LYS 8 HG2 -0.03 -0.04 -0.52 -0.04 1.46 0.83 1pmcA15 LYS 8 HG3 -0.05 -0.03 -0.21 -0.04 1.46 1.14 1pmcA15 LYS 8 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1pmcA15 LYS 8 HD3 -0.02 0.00 -0.09 -0.04 1.68 1.53 1pmcA15 LYS 8 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1pmcA15 LYS 8 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1pmcA15 THR 9 H 0.04 0.08 0.17 -0.55 8.28 8.03 1pmcA15 THR 9 HA 0.24 -0.01 0.89 -0.75 4.39 4.75 1pmcA15 THR 9 HB 0.09 -0.03 0.06 -0.04 4.32 4.40 1pmcA15 THR 9 HG23 0.11 -0.01 0.23 -0.04 1.22 1.51 1pmcA15 PHE 10 H 0.42 0.66 0.17 -0.55 8.34 9.04 1pmcA15 PHE 10 HA 0.00 0.11 0.44 -0.75 4.62 4.41 1pmcA15 PHE 10 HB2 0.00 -0.15 0.14 -0.04 3.15 3.09 1pmcA15 PHE 10 HB3 0.00 0.24 -0.21 -0.04 3.06 3.05 1pmcA15 PHE 10 HD2 0.00 -0.04 -0.21 -0.04 7.28 6.99 1pmcA15 PHE 10 HE2 0.00 -0.01 -0.34 -0.04 7.38 6.99 1pmcA15 PHE 10 HZ 0.00 0.01 -0.34 -0.04 7.32 6.95 1pmcA15 LYS 11 H 0.04 0.09 0.12 -0.55 8.42 8.11 1pmcA15 LYS 11 HA -0.17 0.19 0.89 -0.75 4.32 4.49 1pmcA15 LYS 11 HB2 -0.02 -0.07 0.07 -0.04 1.87 1.80 1pmcA15 LYS 11 HB3 -0.05 -0.03 0.11 -0.04 1.79 1.78 1pmcA15 LYS 11 HG2 -0.08 0.21 -0.15 -0.04 1.46 1.40 1pmcA15 LYS 11 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.36 1pmcA15 LYS 11 HD2 -0.02 -0.10 -0.02 -0.04 1.69 1.51 1pmcA15 LYS 11 HD3 -0.03 0.11 -0.07 -0.04 1.68 1.64 1pmcA15 LYS 11 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 1pmcA15 LYS 11 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1pmcA15 ASP 12 H -0.10 0.02 0.10 -0.55 8.40 7.86 1pmcA15 ASP 12 HA -0.05 0.01 0.34 -0.75 4.63 4.18 1pmcA15 ASP 12 HB2 -0.70 -0.05 -0.24 -0.04 2.71 1.68 1pmcA15 ASP 12 HB3 -0.57 0.17 -0.14 -0.04 2.70 2.12 1pmcA15 LYS 13 H -0.20 0.06 0.18 -0.55 8.42 7.92 1pmcA15 LYS 13 HA -0.06 0.05 0.29 -0.75 4.32 3.84 1pmcA15 LYS 13 HB2 -0.10 -0.02 0.03 -0.04 1.87 1.73 1pmcA15 LYS 13 HB3 -0.05 -0.06 0.18 -0.04 1.79 1.81 1pmcA15 LYS 13 HG2 -0.07 -0.01 0.04 -0.04 1.46 1.38 1pmcA15 LYS 13 HG3 -0.12 0.02 0.03 -0.04 1.46 1.35 1pmcA15 LYS 13 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.60 1pmcA15 LYS 13 HD3 -0.04 0.01 0.02 -0.04 1.68 1.64 1pmcA15 LYS 13 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1pmcA15 LYS 13 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1pmcA15 CYS 14 H -0.05 0.07 0.11 -0.55 8.50 8.09 1pmcA15 CYS 14 HA -0.04 0.17 0.58 -0.75 4.58 4.53 1pmcA15 CYS 14 HB2 -0.02 0.02 0.14 -0.04 2.97 3.06 1pmcA15 CYS 14 HB3 -0.02 -0.04 0.06 -0.04 2.97 2.93 1pmcA15 ASN 15 H -0.07 -0.12 -0.37 -0.55 8.53 7.42 1pmcA15 ASN 15 HA -0.04 0.29 0.80 -0.75 4.76 5.06 1pmcA15 ASN 15 HB2 -0.05 -0.06 0.25 -0.04 2.88 2.99 1pmcA15 ASN 15 HB3 -0.04 -0.02 0.06 -0.04 2.79 2.74 1pmcA15 ASN 15 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.98 1pmcA15 ASN 15 HD22 -0.02 0.14 0.08 -0.04 7.74 7.90 1pmcA15 THR 16 H -0.06 0.30 0.15 -0.55 8.28 8.11 1pmcA15 THR 16 HA -0.12 0.20 0.99 -0.75 4.39 4.71 1pmcA15 THR 16 HB -0.03 -0.01 -0.00 -0.04 4.32 4.23 1pmcA15 THR 16 HG23 -0.03 0.00 0.03 -0.04 1.22 1.18 1pmcA15 CYS 17 H -0.32 0.44 0.22 -0.55 8.50 8.29 1pmcA15 CYS 17 HA -0.10 0.14 0.94 -0.75 4.58 4.81 1pmcA15 CYS 17 HB2 -1.60 -0.07 -0.33 -0.04 2.97 0.94 1pmcA15 CYS 17 HB3 -0.29 -0.08 -0.21 -0.04 2.97 2.35 1pmcA15 ARG 18 H 0.20 0.29 -0.04 -0.55 8.46 8.36 1pmcA15 ARG 18 HA 0.28 0.02 0.86 -0.75 4.34 4.75 1pmcA15 ARG 18 HB2 0.08 0.04 -0.11 -0.04 1.90 1.87 1pmcA15 ARG 18 HB3 0.09 0.02 0.19 -0.04 1.80 2.06 1pmcA15 ARG 18 HG2 0.07 -0.07 -0.17 -0.04 1.67 1.46 1pmcA15 ARG 18 HG3 0.07 0.09 -0.15 -0.04 1.67 1.64 1pmcA15 ARG 18 HD2 0.04 0.01 -0.04 -0.04 3.22 3.18 1pmcA15 ARG 18 HD3 0.03 -0.07 -0.03 -0.04 3.22 3.11 1pmcA15 CYS 19 H 0.10 0.10 0.09 -0.55 8.50 8.24 1pmcA15 CYS 19 HA -0.03 0.04 0.55 -0.75 4.58 4.38 1pmcA15 CYS 19 HB2 -1.53 -0.21 -0.08 -0.04 2.97 1.10 1pmcA15 CYS 19 HB3 -0.38 0.39 0.08 -0.04 2.97 3.03 1pmcA15 GLY 20 H -0.01 0.42 0.34 -0.55 8.43 8.64 1pmcA15 GLY 20 HA2 0.00 0.12 0.49 -0.51 4.01 4.11 1pmcA15 GLY 20 HA3 -0.00 -0.07 0.36 -0.51 4.01 3.79 1pmcA15 ALA 21 H -0.01 0.14 0.15 -0.55 8.40 8.14 1pmcA15 ALA 21 HA -0.02 0.10 0.17 -0.75 4.34 3.83 1pmcA15 ALA 21 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1pmcA15 ASP 22 H -0.02 -0.11 -0.77 -0.55 8.40 6.96 1pmcA15 ASP 22 HA -0.02 0.16 0.73 -0.75 4.63 4.74 1pmcA15 ASP 22 HB2 -0.01 -0.08 -0.03 -0.04 2.71 2.55 1pmcA15 ASP 22 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.67 1pmcA15 GLY 23 H -0.03 0.16 0.11 -0.55 8.43 8.13 1pmcA15 GLY 23 HA2 -0.08 0.32 0.67 -0.51 4.01 4.40 1pmcA15 GLY 23 HA3 -0.05 0.04 0.50 -0.51 4.01 3.99 1pmcA15 LYS 24 H -0.03 0.35 -0.40 -0.55 8.42 7.79 1pmcA15 LYS 24 HA -0.00 0.46 0.02 -0.75 4.32 4.04 1pmcA15 LYS 24 HB2 -0.01 -0.16 -0.31 -0.04 1.87 1.35 1pmcA15 LYS 24 HB3 0.00 -0.05 0.00 -0.04 1.79 1.71 1pmcA15 LYS 24 HG2 -0.01 0.37 0.32 -0.04 1.46 2.10 1pmcA15 LYS 24 HG3 -0.01 -0.16 -0.24 -0.04 1.46 1.01 1pmcA15 LYS 24 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.56 1pmcA15 LYS 24 HD3 0.00 0.11 0.03 -0.04 1.68 1.78 1pmcA15 LYS 24 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1pmcA15 LYS 24 HE3 -0.00 -0.09 -0.07 -0.04 2.99 2.79 1pmcA15 SER 25 H -0.01 0.25 0.12 -0.55 8.46 8.27 1pmcA15 SER 25 HA 0.05 0.10 0.43 -0.75 4.49 4.33 1pmcA15 SER 25 HB2 0.03 -0.04 0.02 -0.04 3.95 3.92 1pmcA15 SER 25 HB3 0.02 0.18 0.02 -0.04 3.93 4.11 1pmcA15 ALA 26 H 0.08 0.24 0.12 -0.55 8.40 8.29 1pmcA15 ALA 26 HA 0.10 0.14 0.56 -0.75 4.34 4.38 1pmcA15 ALA 26 HB3 0.40 0.01 -0.67 -0.04 1.41 1.11 1pmcA15 ALA 27 H 0.09 0.40 0.22 -0.55 8.40 8.57 1pmcA15 ALA 27 HA 0.03 0.08 0.72 -0.75 4.34 4.42 1pmcA15 ALA 27 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1pmcA15 CYS 28 H 0.00 0.11 0.20 -0.55 8.50 8.27 1pmcA15 CYS 28 HA -0.03 0.26 1.17 -0.75 4.58 5.22 1pmcA15 CYS 28 HB2 -0.05 -0.03 -0.14 -0.04 2.97 2.71 1pmcA15 CYS 28 HB3 -0.04 0.00 -0.01 -0.04 2.97 2.88 1pmcA15 THR 29 H -0.05 0.36 0.32 -0.55 8.28 8.36 1pmcA15 THR 29 HA -0.02 0.10 0.80 -0.75 4.39 4.52 1pmcA15 THR 29 HB -0.01 0.04 -0.19 -0.04 4.32 4.12 1pmcA15 THR 29 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 1pmcA15 LEU 30 H -0.02 0.14 0.19 -0.55 8.37 8.14 1pmcA15 LEU 30 HA -0.02 0.17 0.88 -0.75 4.35 4.62 1pmcA15 LEU 30 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.66 1pmcA15 LEU 30 HB3 -0.01 0.02 0.10 -0.04 1.64 1.71 1pmcA15 LEU 30 HG -0.01 0.03 -0.03 -0.04 1.64 1.58 1pmcA15 LEU 30 HD13 -0.02 0.07 -0.20 -0.04 0.93 0.74 1pmcA15 LEU 30 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1pmcA15 LYS 31 H -0.02 0.28 0.19 -0.55 8.42 8.32 1pmcA15 LYS 31 HA -0.01 -0.02 0.31 -0.75 4.32 3.84 1pmcA15 LYS 31 HB2 -0.02 -0.02 -0.66 -0.04 1.87 1.13 1pmcA15 LYS 31 HB3 -0.01 0.01 0.08 -0.04 1.79 1.82 1pmcA15 LYS 31 HG2 -0.01 -0.10 0.14 -0.04 1.46 1.45 1pmcA15 LYS 31 HG3 -0.01 -0.04 0.25 -0.04 1.46 1.62 1pmcA15 LYS 31 HD2 -0.01 -0.07 0.09 -0.04 1.69 1.66 1pmcA15 LYS 31 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1pmcA15 LYS 31 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1pmcA15 LYS 31 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.94 1pmcA15 ALA 32 H -0.01 0.06 0.13 -0.55 8.40 8.03 1pmcA15 ALA 32 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 1pmcA15 ALA 32 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1pmcA15 CYS 33 H -0.01 0.05 0.08 -0.55 8.50 8.08 1pmcA15 CYS 33 HA -0.02 0.37 0.87 -0.75 4.58 5.05 1pmcA15 CYS 33 HB2 -0.01 -0.10 0.14 -0.04 2.97 2.96 1pmcA15 CYS 33 HB3 -0.02 -0.00 0.08 -0.04 2.97 2.99 1pmcA15 PRO 34 HA -0.01 0.02 0.43 -0.51 4.44 4.37 1pmcA15 PRO 34 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.25 1pmcA15 PRO 34 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1pmcA15 PRO 34 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1pmcA15 PRO 34 HG3 -0.01 0.02 0.04 -0.04 2.03 2.05 1pmcA15 PRO 34 HD2 -0.02 0.33 0.23 -0.04 3.68 4.19 1pmcA15 PRO 34 HD3 -0.01 0.06 -0.02 -0.04 3.65 3.63 1pmcA15 ASN 35 H -0.01 0.03 0.16 -0.55 8.53 8.17 1pmcA15 ASN 35 HA -0.00 -0.01 0.34 -0.75 4.76 4.33 1pmcA15 ASN 35 HB2 -0.01 -0.01 -0.71 -0.04 2.88 2.11 1pmcA15 ASN 35 HB3 -0.01 0.02 0.16 -0.04 2.79 2.92 1pmcA15 ASN 35 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 1pmcA15 ASN 35 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1pmcA15 GLN 36 H -0.01 0.09 0.07 -0.55 8.47 8.08 1pmcA15 GLN 36 HA -0.01 0.08 0.25 -0.75 4.36 3.93 1pmcA15 GLN 36 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 1pmcA15 GLN 36 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 1pmcA15 GLN 36 HG2 -0.00 0.02 0.01 -0.04 2.40 2.39 1pmcA15 GLN 36 HG3 -0.00 -0.09 0.05 -0.04 2.39 2.30 1pmcA15 GLN 36 HE21 -0.00 -0.03 0.04 -0.04 6.97 6.93 1pmcA15 GLN 36 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68