============================================================================= 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 22.532 0.081 0.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmcA17 GLU 1 HA 0.01 -0.09 0.16 -0.75 4.29 3.61 1pmcA17 GLU 1 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1pmcA17 GLU 1 HB3 0.01 0.14 0.06 -0.04 1.99 2.16 1pmcA17 GLU 1 HG2 0.01 0.05 0.10 -0.04 2.34 2.46 1pmcA17 GLU 1 HG3 0.01 -0.08 0.15 -0.04 2.34 2.38 1pmcA17 ILE 2 H 0.02 0.01 0.11 -0.55 8.25 7.84 1pmcA17 ILE 2 HA 0.05 -0.01 0.33 -0.75 4.18 3.80 1pmcA17 ILE 2 HB 0.03 0.32 0.07 -0.04 1.89 2.27 1pmcA17 ILE 2 HG12 0.05 -0.00 0.01 -0.04 1.49 1.51 1pmcA17 ILE 2 HG13 0.04 -0.02 0.07 -0.04 1.21 1.26 1pmcA17 ILE 2 HG23 0.09 -0.10 -0.46 -0.04 0.93 0.41 1pmcA17 ILE 2 HD13 0.07 -0.03 -0.02 -0.04 0.88 0.86 1pmcA17 SER 3 H 0.06 0.14 0.05 -0.55 8.46 8.16 1pmcA17 SER 3 HA -0.04 0.13 -0.21 -0.75 4.49 3.62 1pmcA17 SER 3 HB2 -0.03 -0.08 0.07 -0.04 3.95 3.87 1pmcA17 SER 3 HB3 -0.01 0.35 0.03 -0.04 3.93 4.26 1pmcA17 CYS 4 H -0.12 0.29 0.07 -0.55 8.50 8.19 1pmcA17 CYS 4 HA -0.18 0.03 0.28 -0.75 4.58 3.95 1pmcA17 CYS 4 HB2 -1.32 -0.02 -0.08 -0.04 2.97 1.51 1pmcA17 CYS 4 HB3 -0.52 0.19 0.21 -0.04 2.97 2.81 1pmcA17 GLU 5 H -0.27 0.09 0.03 -0.55 8.60 7.90 1pmcA17 GLU 5 HA -0.10 0.07 0.36 -0.75 4.29 3.87 1pmcA17 GLU 5 HB2 -0.13 -0.03 0.12 -0.04 2.09 2.00 1pmcA17 GLU 5 HB3 -0.09 -0.02 -0.01 -0.04 1.99 1.83 1pmcA17 GLU 5 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 1pmcA17 GLU 5 HG3 -0.06 0.02 0.04 -0.04 2.34 2.30 1pmcA17 PRO 6 HA -0.10 0.33 0.11 -0.51 4.44 4.27 1pmcA17 PRO 6 HB2 -0.04 0.25 -0.06 -0.04 2.28 2.38 1pmcA17 PRO 6 HB3 -0.06 -0.22 -0.48 -0.04 2.02 1.22 1pmcA17 PRO 6 HG2 -0.04 -0.01 0.14 -0.04 2.03 2.07 1pmcA17 PRO 6 HG3 -0.05 -0.05 0.12 -0.04 2.03 2.01 1pmcA17 PRO 6 HD2 -0.07 -0.03 0.22 -0.04 3.68 3.76 1pmcA17 PRO 6 HD3 -0.09 0.27 0.30 -0.04 3.65 4.10 1pmcA17 GLY 7 H -0.06 0.41 -0.46 -0.55 8.43 7.78 1pmcA17 GLY 7 HA2 -0.02 -0.13 0.20 -0.51 4.01 3.55 1pmcA17 GLY 7 HA3 -0.02 0.12 0.68 -0.51 4.01 4.28 1pmcA17 LYS 8 H -0.06 0.31 -0.54 -0.55 8.42 7.58 1pmcA17 LYS 8 HA 0.01 0.12 0.79 -0.75 4.32 4.48 1pmcA17 LYS 8 HB2 -0.04 0.03 -0.04 -0.04 1.87 1.77 1pmcA17 LYS 8 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 1pmcA17 LYS 8 HG2 -0.03 0.03 -0.40 -0.04 1.46 1.02 1pmcA17 LYS 8 HG3 -0.02 -0.04 -0.11 -0.04 1.46 1.25 1pmcA17 LYS 8 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 1pmcA17 LYS 8 HD3 -0.01 0.04 -0.28 -0.04 1.68 1.38 1pmcA17 LYS 8 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1pmcA17 LYS 8 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1pmcA17 THR 9 H 0.06 0.09 0.18 -0.55 8.28 8.05 1pmcA17 THR 9 HA 0.26 -0.04 0.91 -0.75 4.39 4.76 1pmcA17 THR 9 HB 0.08 -0.04 0.09 -0.04 4.32 4.41 1pmcA17 THR 9 HG23 0.08 0.00 0.24 -0.04 1.22 1.51 1pmcA17 PHE 10 H 0.36 0.60 0.13 -0.55 8.34 8.88 1pmcA17 PHE 10 HA 0.00 0.11 0.51 -0.75 4.62 4.49 1pmcA17 PHE 10 HB2 0.00 -0.14 0.12 -0.04 3.15 3.09 1pmcA17 PHE 10 HB3 0.00 0.16 -0.27 -0.04 3.06 2.91 1pmcA17 PHE 10 HD2 0.00 -0.10 -0.17 -0.04 7.28 6.97 1pmcA17 PHE 10 HE2 0.00 0.00 -0.35 -0.04 7.38 6.99 1pmcA17 PHE 10 HZ 0.00 -0.01 -0.35 -0.04 7.32 6.92 1pmcA17 LYS 11 H 0.06 0.07 0.11 -0.55 8.42 8.11 1pmcA17 LYS 11 HA -0.16 0.19 0.88 -0.75 4.32 4.47 1pmcA17 LYS 11 HB2 -0.03 0.00 0.10 -0.04 1.87 1.90 1pmcA17 LYS 11 HB3 -0.02 -0.17 0.25 -0.04 1.79 1.81 1pmcA17 LYS 11 HG2 -0.06 -0.04 -0.06 -0.04 1.46 1.26 1pmcA17 LYS 11 HG3 -0.08 0.33 -0.05 -0.04 1.46 1.62 1pmcA17 LYS 11 HD2 -0.03 0.08 -0.01 -0.04 1.69 1.69 1pmcA17 LYS 11 HD3 -0.02 -0.10 0.03 -0.04 1.68 1.55 1pmcA17 LYS 11 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1pmcA17 LYS 11 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1pmcA17 ASP 12 H -0.07 0.01 0.10 -0.55 8.40 7.90 1pmcA17 ASP 12 HA -0.04 -0.01 0.36 -0.75 4.63 4.18 1pmcA17 ASP 12 HB2 -0.62 -0.12 -0.52 -0.04 2.71 1.41 1pmcA17 ASP 12 HB3 -0.42 0.14 -0.06 -0.04 2.70 2.33 1pmcA17 LYS 13 H -0.04 0.04 0.09 -0.55 8.42 7.95 1pmcA17 LYS 13 HA -0.03 0.01 0.31 -0.75 4.32 3.86 1pmcA17 LYS 13 HB2 -0.09 0.15 -0.16 -0.04 1.87 1.74 1pmcA17 LYS 13 HB3 -0.05 -0.06 0.12 -0.04 1.79 1.76 1pmcA17 LYS 13 HG2 -0.05 -0.07 -0.05 -0.04 1.46 1.25 1pmcA17 LYS 13 HG3 -0.11 0.09 -0.33 -0.04 1.46 1.07 1pmcA17 LYS 13 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 1pmcA17 LYS 13 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.57 1pmcA17 LYS 13 HE2 -0.01 0.00 0.01 -0.04 2.99 2.94 1pmcA17 LYS 13 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1pmcA17 CYS 14 H -0.04 0.07 0.12 -0.55 8.50 8.10 1pmcA17 CYS 14 HA -0.03 0.19 0.78 -0.75 4.58 4.77 1pmcA17 CYS 14 HB2 -0.02 -0.04 0.22 -0.04 2.97 3.08 1pmcA17 CYS 14 HB3 -0.02 -0.08 0.04 -0.04 2.97 2.87 1pmcA17 ASN 15 H -0.07 0.11 -0.33 -0.55 8.53 7.69 1pmcA17 ASN 15 HA -0.04 0.22 0.78 -0.75 4.76 4.97 1pmcA17 ASN 15 HB2 -0.05 -0.04 0.21 -0.04 2.88 2.96 1pmcA17 ASN 15 HB3 -0.04 -0.01 0.02 -0.04 2.79 2.71 1pmcA17 ASN 15 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 1pmcA17 ASN 15 HD22 -0.02 0.08 0.06 -0.04 7.74 7.82 1pmcA17 THR 16 H -0.07 0.28 0.17 -0.55 8.28 8.10 1pmcA17 THR 16 HA -0.13 0.20 1.02 -0.75 4.39 4.72 1pmcA17 THR 16 HB -0.05 -0.03 0.02 -0.04 4.32 4.22 1pmcA17 THR 16 HG23 -0.04 0.03 0.04 -0.04 1.22 1.21 1pmcA17 CYS 17 H -0.35 0.48 0.34 -0.55 8.50 8.41 1pmcA17 CYS 17 HA -0.14 0.11 0.99 -0.75 4.58 4.79 1pmcA17 CYS 17 HB2 -1.65 -0.04 -0.27 -0.04 2.97 0.97 1pmcA17 CYS 17 HB3 -0.37 -0.13 -0.20 -0.04 2.97 2.23 1pmcA17 ARG 18 H 0.13 0.34 0.00 -0.55 8.46 8.38 1pmcA17 ARG 18 HA 0.25 -0.01 0.88 -0.75 4.34 4.71 1pmcA17 ARG 18 HB2 0.07 0.04 -0.08 -0.04 1.90 1.88 1pmcA17 ARG 18 HB3 0.08 0.03 0.19 -0.04 1.80 2.06 1pmcA17 ARG 18 HG2 0.08 -0.02 -0.17 -0.04 1.67 1.51 1pmcA17 ARG 18 HG3 0.07 0.06 -0.11 -0.04 1.67 1.65 1pmcA17 ARG 18 HD2 0.04 0.01 -0.03 -0.04 3.22 3.19 1pmcA17 ARG 18 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.13 1pmcA17 CYS 19 H 0.36 0.07 0.12 -0.55 8.50 8.51 1pmcA17 CYS 19 HA 0.04 0.02 0.52 -0.75 4.58 4.40 1pmcA17 CYS 19 HB2 -1.50 -0.20 -0.10 -0.04 2.97 1.13 1pmcA17 CYS 19 HB3 -0.32 0.43 0.04 -0.04 2.97 3.07 1pmcA17 GLY 20 H -0.01 0.48 0.38 -0.55 8.43 8.73 1pmcA17 GLY 20 HA2 0.01 0.17 0.61 -0.51 4.01 4.29 1pmcA17 GLY 20 HA3 0.00 -0.06 0.38 -0.51 4.01 3.82 1pmcA17 ALA 21 H -0.01 0.15 0.15 -0.55 8.40 8.15 1pmcA17 ALA 21 HA -0.02 0.10 0.14 -0.75 4.34 3.81 1pmcA17 ALA 21 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 1pmcA17 ASP 22 H -0.02 -0.09 -0.76 -0.55 8.40 6.98 1pmcA17 ASP 22 HA -0.03 0.17 0.77 -0.75 4.63 4.79 1pmcA17 ASP 22 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.69 1pmcA17 ASP 22 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 1pmcA17 GLY 23 H -0.04 0.17 0.12 -0.55 8.43 8.13 1pmcA17 GLY 23 HA2 -0.10 0.30 0.65 -0.51 4.01 4.35 1pmcA17 GLY 23 HA3 -0.06 0.03 0.50 -0.51 4.01 3.97 1pmcA17 LYS 24 H -0.04 0.32 -0.48 -0.55 8.42 7.68 1pmcA17 LYS 24 HA -0.01 0.46 0.09 -0.75 4.32 4.11 1pmcA17 LYS 24 HB2 -0.01 -0.15 -0.27 -0.04 1.87 1.40 1pmcA17 LYS 24 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 1pmcA17 LYS 24 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1pmcA17 LYS 24 HG3 -0.01 0.41 0.25 -0.04 1.46 2.06 1pmcA17 LYS 24 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.59 1pmcA17 LYS 24 HD3 -0.02 -0.21 -0.44 -0.04 1.68 0.97 1pmcA17 LYS 24 HE2 -0.01 -0.03 -0.13 -0.04 2.99 2.78 1pmcA17 LYS 24 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.91 1pmcA17 SER 25 H -0.02 0.24 0.11 -0.55 8.46 8.25 1pmcA17 SER 25 HA 0.06 0.11 0.48 -0.75 4.49 4.38 1pmcA17 SER 25 HB2 0.03 -0.02 0.00 -0.04 3.95 3.92 1pmcA17 SER 25 HB3 0.02 0.16 -0.00 -0.04 3.93 4.07 1pmcA17 ALA 26 H 0.08 0.25 0.13 -0.55 8.40 8.31 1pmcA17 ALA 26 HA 0.10 0.10 0.55 -0.75 4.34 4.34 1pmcA17 ALA 26 HB3 0.39 0.04 -0.65 -0.04 1.41 1.16 1pmcA17 ALA 27 H 0.09 0.41 0.23 -0.55 8.40 8.58 1pmcA17 ALA 27 HA 0.03 0.08 0.72 -0.75 4.34 4.42 1pmcA17 ALA 27 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1pmcA17 CYS 28 H -0.00 0.10 0.19 -0.55 8.50 8.24 1pmcA17 CYS 28 HA -0.05 0.26 1.16 -0.75 4.58 5.19 1pmcA17 CYS 28 HB2 -0.05 -0.04 -0.21 -0.04 2.97 2.63 1pmcA17 CYS 28 HB3 -0.04 -0.02 -0.05 -0.04 2.97 2.81 1pmcA17 THR 29 H -0.06 0.41 0.32 -0.55 8.28 8.40 1pmcA17 THR 29 HA -0.02 0.09 0.83 -0.75 4.39 4.54 1pmcA17 THR 29 HB -0.03 0.06 -0.11 -0.04 4.32 4.21 1pmcA17 THR 29 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 1pmcA17 LEU 30 H -0.02 0.12 0.18 -0.55 8.37 8.11 1pmcA17 LEU 30 HA -0.03 0.17 0.82 -0.75 4.35 4.56 1pmcA17 LEU 30 HB2 -0.01 0.00 0.07 -0.04 1.64 1.66 1pmcA17 LEU 30 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.66 1pmcA17 LEU 30 HG -0.01 0.02 -0.04 -0.04 1.64 1.57 1pmcA17 LEU 30 HD13 -0.02 0.05 -0.25 -0.04 0.93 0.67 1pmcA17 LEU 30 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1pmcA17 LYS 31 H -0.02 0.22 0.15 -0.55 8.42 8.22 1pmcA17 LYS 31 HA -0.01 -0.04 0.35 -0.75 4.32 3.86 1pmcA17 LYS 31 HB2 -0.02 -0.05 -0.69 -0.04 1.87 1.07 1pmcA17 LYS 31 HB3 -0.02 0.12 -0.01 -0.04 1.79 1.84 1pmcA17 LYS 31 HG2 -0.01 -0.04 0.28 -0.04 1.46 1.64 1pmcA17 LYS 31 HG3 -0.01 -0.02 0.11 -0.04 1.46 1.50 1pmcA17 LYS 31 HD2 -0.01 0.05 0.07 -0.04 1.69 1.75 1pmcA17 LYS 31 HD3 -0.01 -0.09 0.12 -0.04 1.68 1.65 1pmcA17 LYS 31 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 1pmcA17 LYS 31 HE3 -0.01 0.02 0.03 -0.04 2.99 3.00 1pmcA17 ALA 32 H -0.01 0.06 0.13 -0.55 8.40 8.03 1pmcA17 ALA 32 HA -0.01 -0.04 0.38 -0.75 4.34 3.91 1pmcA17 ALA 32 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1pmcA17 CYS 33 H -0.01 0.02 0.21 -0.55 8.50 8.17 1pmcA17 CYS 33 HA -0.02 0.44 0.92 -0.75 4.58 5.18 1pmcA17 CYS 33 HB2 -0.01 -0.08 0.08 -0.04 2.97 2.92 1pmcA17 CYS 33 HB3 -0.01 0.02 0.05 -0.04 2.97 2.99 1pmcA17 PRO 34 HA -0.01 0.03 0.37 -0.51 4.44 4.31 1pmcA17 PRO 34 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 1pmcA17 PRO 34 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1pmcA17 PRO 34 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.08 1pmcA17 PRO 34 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 1pmcA17 PRO 34 HD2 -0.02 0.02 0.30 -0.04 3.68 3.94 1pmcA17 PRO 34 HD3 -0.02 0.30 0.24 -0.04 3.65 4.13 1pmcA17 ASN 35 H -0.01 0.17 0.28 -0.55 8.53 8.43 1pmcA17 ASN 35 HA -0.00 0.02 0.49 -0.75 4.76 4.51 1pmcA17 ASN 35 HB2 -0.00 0.04 0.22 -0.04 2.88 3.09 1pmcA17 ASN 35 HB3 -0.00 -0.00 0.09 -0.04 2.79 2.83 1pmcA17 ASN 35 HD21 -0.00 0.02 0.05 -0.04 7.03 7.05 1pmcA17 ASN 35 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 1pmcA17 GLN 36 H -0.00 0.12 0.11 -0.55 8.47 8.15 1pmcA17 GLN 36 HA -0.00 0.11 0.18 -0.75 4.36 3.89 1pmcA17 GLN 36 HB2 -0.00 0.05 0.10 -0.04 2.15 2.25 1pmcA17 GLN 36 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 1pmcA17 GLN 36 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.38 1pmcA17 GLN 36 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 1pmcA17 GLN 36 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1pmcA17 GLN 36 HE22 0.00 -0.00 0.01 -0.04 7.69 7.65