============================================================================= 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 22.250 0.084 -0.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmcA35 GLU 1 HA 0.00 -0.06 0.19 -0.75 4.29 3.67 1pmcA35 GLU 1 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1pmcA35 GLU 1 HB3 0.02 -0.03 0.03 -0.04 1.99 1.98 1pmcA35 GLU 1 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1pmcA35 GLU 1 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1pmcA35 ILE 2 H 0.02 0.31 0.10 -0.55 8.25 8.13 1pmcA35 ILE 2 HA -0.03 0.13 0.66 -0.75 4.18 4.19 1pmcA35 ILE 2 HB 0.07 0.06 -0.63 -0.04 1.89 1.35 1pmcA35 ILE 2 HG12 0.20 -0.04 -0.34 -0.04 1.49 1.26 1pmcA35 ILE 2 HG13 0.02 0.39 -0.51 -0.04 1.21 1.08 1pmcA35 ILE 2 HG23 0.13 0.00 -0.17 -0.04 0.93 0.85 1pmcA35 ILE 2 HD13 0.06 0.01 -0.25 -0.04 0.88 0.66 1pmcA35 SER 3 H -0.00 -0.03 0.08 -0.55 8.46 7.96 1pmcA35 SER 3 HA 0.02 0.10 0.63 -0.75 4.49 4.49 1pmcA35 SER 3 HB2 -0.01 -0.09 -0.58 -0.04 3.95 3.23 1pmcA35 SER 3 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.98 1pmcA35 CYS 4 H 0.05 -0.19 0.08 -0.55 8.50 7.89 1pmcA35 CYS 4 HA 0.02 0.12 0.52 -0.75 4.58 4.48 1pmcA35 CYS 4 HB2 0.02 0.02 0.08 -0.04 2.97 3.05 1pmcA35 CYS 4 HB3 0.07 -0.13 0.07 -0.04 2.97 2.94 1pmcA35 GLU 5 H 0.06 0.04 0.10 -0.55 8.60 8.26 1pmcA35 GLU 5 HA 0.03 0.16 0.51 -0.75 4.29 4.23 1pmcA35 GLU 5 HB2 0.04 -0.07 0.17 -0.04 2.09 2.19 1pmcA35 GLU 5 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1pmcA35 GLU 5 HG2 0.02 0.10 0.06 -0.04 2.34 2.48 1pmcA35 GLU 5 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 1pmcA35 PRO 6 HA 0.03 0.19 0.36 -0.51 4.44 4.52 1pmcA35 PRO 6 HB2 0.01 -0.03 0.15 -0.04 2.28 2.36 1pmcA35 PRO 6 HB3 0.02 -0.36 -0.00 -0.04 2.02 1.64 1pmcA35 PRO 6 HG2 0.01 -0.01 0.15 -0.04 2.03 2.15 1pmcA35 PRO 6 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1pmcA35 PRO 6 HD2 0.02 0.02 0.28 -0.04 3.68 3.96 1pmcA35 PRO 6 HD3 0.03 0.36 0.33 -0.04 3.65 4.34 1pmcA35 GLY 7 H -0.00 0.52 0.08 -0.55 8.43 8.49 1pmcA35 GLY 7 HA2 -0.01 -0.07 0.29 -0.51 4.01 3.70 1pmcA35 GLY 7 HA3 -0.00 0.14 0.81 -0.51 4.01 4.45 1pmcA35 LYS 8 H 0.01 0.28 -0.02 -0.55 8.42 8.13 1pmcA35 LYS 8 HA -0.02 0.14 0.81 -0.75 4.32 4.50 1pmcA35 LYS 8 HB2 0.09 -0.02 0.03 -0.04 1.87 1.93 1pmcA35 LYS 8 HB3 0.05 -0.04 0.14 -0.04 1.79 1.89 1pmcA35 LYS 8 HG2 0.02 -0.00 -0.36 -0.04 1.46 1.07 1pmcA35 LYS 8 HG3 0.04 0.29 -0.15 -0.04 1.46 1.61 1pmcA35 LYS 8 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.63 1pmcA35 LYS 8 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1pmcA35 LYS 8 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1pmcA35 LYS 8 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1pmcA35 THR 9 H -0.04 0.20 0.22 -0.55 8.28 8.11 1pmcA35 THR 9 HA -0.57 -0.14 0.97 -0.75 4.39 3.90 1pmcA35 THR 9 HB -0.10 -0.03 0.06 -0.04 4.32 4.21 1pmcA35 THR 9 HG23 -0.18 0.01 0.20 -0.04 1.22 1.20 1pmcA35 PHE 10 H -0.67 0.56 0.10 -0.55 8.34 7.78 1pmcA35 PHE 10 HA 0.00 0.12 0.50 -0.75 4.62 4.48 1pmcA35 PHE 10 HB2 0.00 -0.19 0.12 -0.04 3.15 3.04 1pmcA35 PHE 10 HB3 0.00 0.19 -0.10 -0.04 3.06 3.11 1pmcA35 PHE 10 HD2 0.00 0.09 -0.65 -0.04 7.28 6.68 1pmcA35 PHE 10 HE2 0.00 0.05 -0.23 -0.04 7.38 7.15 1pmcA35 PHE 10 HZ 0.00 0.02 -0.26 -0.04 7.32 7.04 1pmcA35 LYS 11 H 0.27 0.07 0.12 -0.55 8.42 8.33 1pmcA35 LYS 11 HA 0.13 0.17 0.82 -0.75 4.32 4.68 1pmcA35 LYS 11 HB2 0.08 -0.01 0.11 -0.04 1.87 2.00 1pmcA35 LYS 11 HB3 0.07 -0.19 0.23 -0.04 1.79 1.86 1pmcA35 LYS 11 HG2 0.06 0.30 -0.33 -0.04 1.46 1.45 1pmcA35 LYS 11 HG3 0.05 0.11 0.02 -0.04 1.46 1.59 1pmcA35 LYS 11 HD2 0.03 -0.11 0.02 -0.04 1.69 1.58 1pmcA35 LYS 11 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 1pmcA35 LYS 11 HE2 0.02 0.10 -0.06 -0.04 2.99 3.01 1pmcA35 LYS 11 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.92 1pmcA35 ASP 12 H 0.05 -0.00 0.08 -0.55 8.40 7.97 1pmcA35 ASP 12 HA -0.05 0.01 0.33 -0.75 4.63 4.17 1pmcA35 ASP 12 HB2 -0.05 -0.13 -0.45 -0.04 2.71 2.04 1pmcA35 ASP 12 HB3 0.25 0.14 -0.17 -0.04 2.70 2.89 1pmcA35 LYS 13 H 0.01 0.05 0.09 -0.55 8.42 8.01 1pmcA35 LYS 13 HA 0.02 0.02 0.30 -0.75 4.32 3.91 1pmcA35 LYS 13 HB2 0.05 0.21 -0.31 -0.04 1.87 1.79 1pmcA35 LYS 13 HB3 0.03 -0.12 0.16 -0.04 1.79 1.82 1pmcA35 LYS 13 HG2 0.05 -0.08 -0.09 -0.04 1.46 1.30 1pmcA35 LYS 13 HG3 0.06 0.02 -0.12 -0.04 1.46 1.38 1pmcA35 LYS 13 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1pmcA35 LYS 13 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1pmcA35 LYS 13 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1pmcA35 LYS 13 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1pmcA35 CYS 14 H 0.02 0.04 0.15 -0.55 8.50 8.17 1pmcA35 CYS 14 HA 0.02 0.21 0.81 -0.75 4.58 4.86 1pmcA35 CYS 14 HB2 0.01 -0.02 0.15 -0.04 2.97 3.06 1pmcA35 CYS 14 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.85 1pmcA35 ASN 15 H 0.03 0.02 -0.11 -0.55 8.53 7.92 1pmcA35 ASN 15 HA 0.02 0.24 0.85 -0.75 4.76 5.12 1pmcA35 ASN 15 HB2 0.02 -0.05 0.25 -0.04 2.88 3.06 1pmcA35 ASN 15 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 1pmcA35 ASN 15 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 1pmcA35 ASN 15 HD22 0.01 0.14 0.07 -0.04 7.74 7.92 1pmcA35 THR 16 H 0.02 0.27 0.17 -0.55 8.28 8.20 1pmcA35 THR 16 HA 0.05 0.20 1.04 -0.75 4.39 4.93 1pmcA35 THR 16 HB -0.01 -0.01 0.01 -0.04 4.32 4.28 1pmcA35 THR 16 HG23 0.02 -0.00 0.01 -0.04 1.22 1.20 1pmcA35 CYS 17 H 0.10 0.44 0.31 -0.55 8.50 8.80 1pmcA35 CYS 17 HA -0.03 0.12 0.96 -0.75 4.58 4.88 1pmcA35 CYS 17 HB2 0.40 -0.06 -0.29 -0.04 2.97 2.98 1pmcA35 CYS 17 HB3 0.08 -0.13 -0.20 -0.04 2.97 2.68 1pmcA35 ARG 18 H -0.22 0.29 -0.16 -0.55 8.46 7.82 1pmcA35 ARG 18 HA -0.48 -0.02 0.90 -0.75 4.34 3.99 1pmcA35 ARG 18 HB2 -0.15 0.06 -0.22 -0.04 1.90 1.55 1pmcA35 ARG 18 HB3 -0.13 -0.14 0.18 -0.04 1.80 1.66 1pmcA35 ARG 18 HG2 -0.14 0.16 -0.20 -0.04 1.67 1.44 1pmcA35 ARG 18 HG3 -0.15 -0.01 -0.03 -0.04 1.67 1.44 1pmcA35 ARG 18 HD2 -0.07 0.00 -0.06 -0.04 3.22 3.05 1pmcA35 ARG 18 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.97 1pmcA35 CYS 19 H -1.01 0.00 0.09 -0.55 8.50 7.03 1pmcA35 CYS 19 HA 0.06 0.17 0.60 -0.75 4.58 4.66 1pmcA35 CYS 19 HB2 0.04 -0.15 -0.06 -0.04 2.97 2.76 1pmcA35 CYS 19 HB3 0.00 0.04 0.19 -0.04 2.97 3.17 1pmcA35 GLY 20 H 0.02 0.18 -0.13 -0.55 8.43 7.95 1pmcA35 GLY 20 HA2 -0.03 0.21 0.49 -0.51 4.01 4.18 1pmcA35 GLY 20 HA3 -0.00 -0.12 0.34 -0.51 4.01 3.72 1pmcA35 ALA 21 H -0.00 0.15 0.15 -0.55 8.40 8.16 1pmcA35 ALA 21 HA 0.01 0.18 0.56 -0.75 4.34 4.34 1pmcA35 ALA 21 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1pmcA35 ASP 22 H 0.01 -0.02 -0.10 -0.55 8.40 7.75 1pmcA35 ASP 22 HA 0.01 0.12 0.30 -0.75 4.63 4.31 1pmcA35 ASP 22 HB2 0.01 -0.11 0.01 -0.04 2.71 2.58 1pmcA35 ASP 22 HB3 0.02 -0.01 -0.16 -0.04 2.70 2.51 1pmcA35 GLY 23 H 0.02 0.01 -0.99 -0.55 8.43 6.92 1pmcA35 GLY 23 HA2 0.03 0.09 0.30 -0.51 4.01 3.92 1pmcA35 GLY 23 HA3 0.02 0.17 0.62 -0.51 4.01 4.31 1pmcA35 LYS 24 H 0.03 -0.04 -0.84 -0.55 8.42 7.02 1pmcA35 LYS 24 HA 0.04 -0.04 0.34 -0.75 4.32 3.90 1pmcA35 LYS 24 HB2 0.02 -0.07 0.04 -0.04 1.87 1.81 1pmcA35 LYS 24 HB3 0.02 0.38 0.29 -0.04 1.79 2.43 1pmcA35 LYS 24 HG2 0.02 0.30 -0.27 -0.04 1.46 1.47 1pmcA35 LYS 24 HG3 0.02 -0.07 -0.66 -0.04 1.46 0.70 1pmcA35 LYS 24 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1pmcA35 LYS 24 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1pmcA35 LYS 24 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 1pmcA35 LYS 24 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1pmcA35 SER 25 H 0.07 0.24 -0.13 -0.55 8.46 8.09 1pmcA35 SER 25 HA 0.06 0.21 0.46 -0.75 4.49 4.48 1pmcA35 SER 25 HB2 0.03 -0.06 0.05 -0.04 3.95 3.93 1pmcA35 SER 25 HB3 0.03 0.24 -0.09 -0.04 3.93 4.07 1pmcA35 ALA 26 H 0.06 0.24 -0.01 -0.55 8.40 8.14 1pmcA35 ALA 26 HA -0.02 0.18 0.49 -0.75 4.34 4.24 1pmcA35 ALA 26 HB3 0.13 0.02 -0.51 -0.04 1.41 1.02 1pmcA35 ALA 27 H -0.04 0.30 0.18 -0.55 8.40 8.29 1pmcA35 ALA 27 HA -0.00 0.01 0.51 -0.75 4.34 4.10 1pmcA35 ALA 27 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 1pmcA35 CYS 28 H 0.00 0.07 0.22 -0.55 8.50 8.24 1pmcA35 CYS 28 HA -0.02 0.28 1.18 -0.75 4.58 5.26 1pmcA35 CYS 28 HB2 0.04 0.01 -0.09 -0.04 2.97 2.88 1pmcA35 CYS 28 HB3 0.02 -0.03 -0.02 -0.04 2.97 2.91 1pmcA35 THR 29 H 0.01 0.39 0.33 -0.55 8.28 8.45 1pmcA35 THR 29 HA -0.00 0.10 0.84 -0.75 4.39 4.57 1pmcA35 THR 29 HB -0.01 0.07 -0.10 -0.04 4.32 4.24 1pmcA35 THR 29 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.07 1pmcA35 LEU 30 H 0.00 0.13 0.19 -0.55 8.37 8.15 1pmcA35 LEU 30 HA 0.01 0.17 0.87 -0.75 4.35 4.65 1pmcA35 LEU 30 HB2 0.00 0.00 0.05 -0.04 1.64 1.65 1pmcA35 LEU 30 HB3 0.01 0.02 0.10 -0.04 1.64 1.72 1pmcA35 LEU 30 HG 0.01 -0.13 -0.16 -0.04 1.64 1.31 1pmcA35 LEU 30 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1pmcA35 LEU 30 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1pmcA35 LYS 31 H 0.01 0.28 0.19 -0.55 8.42 8.35 1pmcA35 LYS 31 HA 0.00 -0.02 0.33 -0.75 4.32 3.88 1pmcA35 LYS 31 HB2 0.01 0.01 -0.73 -0.04 1.87 1.11 1pmcA35 LYS 31 HB3 0.01 0.09 0.02 -0.04 1.79 1.87 1pmcA35 LYS 31 HG2 0.00 -0.10 0.21 -0.04 1.46 1.54 1pmcA35 LYS 31 HG3 0.00 0.09 0.19 -0.04 1.46 1.69 1pmcA35 LYS 31 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1pmcA35 LYS 31 HD3 0.00 0.00 0.07 -0.04 1.68 1.72 1pmcA35 LYS 31 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 1pmcA35 LYS 31 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 1pmcA35 ALA 32 H 0.00 0.06 0.14 -0.55 8.40 8.06 1pmcA35 ALA 32 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 1pmcA35 ALA 32 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 1pmcA35 CYS 33 H 0.01 0.03 0.08 -0.55 8.50 8.07 1pmcA35 CYS 33 HA 0.01 0.40 0.90 -0.75 4.58 5.13 1pmcA35 CYS 33 HB2 0.01 -0.11 0.16 -0.04 2.97 2.98 1pmcA35 CYS 33 HB3 0.01 -0.03 0.07 -0.04 2.97 2.98 1pmcA35 PRO 34 HA 0.00 -0.01 0.46 -0.51 4.44 4.38 1pmcA35 PRO 34 HB2 0.00 -0.04 0.04 -0.04 2.28 2.24 1pmcA35 PRO 34 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 1pmcA35 PRO 34 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 1pmcA35 PRO 34 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1pmcA35 PRO 34 HD2 0.01 0.32 0.21 -0.04 3.68 4.18 1pmcA35 PRO 34 HD3 0.01 0.06 -0.06 -0.04 3.65 3.62 1pmcA35 ASN 35 H 0.00 0.13 0.21 -0.55 8.53 8.32 1pmcA35 ASN 35 HA 0.00 0.19 0.59 -0.75 4.76 4.79 1pmcA35 ASN 35 HB2 0.00 0.00 0.17 -0.04 2.88 3.01 1pmcA35 ASN 35 HB3 0.00 -0.01 0.08 -0.04 2.79 2.81 1pmcA35 ASN 35 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 1pmcA35 ASN 35 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1pmcA35 GLN 36 H 0.00 0.02 -0.53 -0.55 8.47 7.41 1pmcA35 GLN 36 HA 0.00 0.11 0.25 -0.75 4.36 3.97 1pmcA35 GLN 36 HB2 0.00 0.04 0.00 -0.04 2.15 2.16 1pmcA35 GLN 36 HB3 0.00 0.03 0.03 -0.04 2.02 2.05 1pmcA35 GLN 36 HG2 0.00 0.04 -0.02 -0.04 2.40 2.38 1pmcA35 GLN 36 HG3 0.00 -0.15 -0.02 -0.04 2.39 2.18 1pmcA35 GLN 36 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1pmcA35 GLN 36 HE22 0.00 0.01 0.00 -0.04 7.69 7.66