============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 5 1.000 6.165 -0.616 -6.470 -99.200 -91.000 PHE 12 1.000 6.270 -0.756 4.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0gA8 ALA 1 HA 0.01 -0.03 0.12 -0.75 4.34 3.69 1p0gA8 ALA 1 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1p0gA8 LYS 2 H 0.01 0.30 0.02 -0.55 8.42 8.20 1p0gA8 LYS 2 HA 0.02 0.15 0.79 -0.75 4.32 4.53 1p0gA8 LYS 2 HB2 -0.00 -0.01 0.21 -0.04 1.87 2.03 1p0gA8 LYS 2 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 1p0gA8 LYS 2 HG2 0.00 -0.02 0.02 -0.04 1.46 1.43 1p0gA8 LYS 2 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.51 1p0gA8 LYS 2 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1p0gA8 LYS 2 HD3 0.00 0.09 0.07 -0.04 1.68 1.80 1p0gA8 LYS 2 HE2 0.00 -0.02 0.01 -0.04 2.99 2.93 1p0gA8 LYS 2 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1p0gA8 LYS 3 H 0.03 0.27 -0.55 -0.55 8.42 7.62 1p0gA8 LYS 3 HA 0.07 0.11 0.50 -0.75 4.32 4.25 1p0gA8 LYS 3 HB2 0.03 0.16 -0.23 -0.04 1.87 1.79 1p0gA8 LYS 3 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 1p0gA8 LYS 3 HG2 0.12 -0.17 0.14 -0.04 1.46 1.51 1p0gA8 LYS 3 HG3 0.05 0.09 0.08 -0.04 1.46 1.64 1p0gA8 LYS 3 HD2 0.05 -0.02 0.06 -0.04 1.69 1.73 1p0gA8 LYS 3 HD3 0.07 0.00 0.03 -0.04 1.68 1.74 1p0gA8 LYS 3 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 1p0gA8 LYS 3 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1p0gA8 VAL 4 H 0.07 0.30 0.08 -0.55 8.24 8.14 1p0gA8 VAL 4 HA 0.04 0.14 0.49 -0.75 4.13 4.04 1p0gA8 VAL 4 HB 0.06 0.04 0.05 -0.04 2.12 2.23 1p0gA8 VAL 4 HG13 0.02 0.01 0.09 -0.04 0.97 1.05 1p0gA8 VAL 4 HG23 0.03 0.02 0.09 -0.04 0.95 1.06 1p0gA8 PHE 5 H 0.20 0.03 -0.67 -0.55 8.34 7.35 1p0gA8 PHE 5 HA 0.01 0.07 0.29 -0.75 4.62 4.23 1p0gA8 PHE 5 HB2 0.00 0.02 0.03 -0.04 3.15 3.16 1p0gA8 PHE 5 HB3 -0.00 0.07 -0.05 -0.04 3.06 3.03 1p0gA8 PHE 5 HD2 -0.00 0.00 -0.05 -0.04 7.28 7.19 1p0gA8 PHE 5 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 1p0gA8 PHE 5 HZ -0.02 0.03 -0.01 -0.04 7.32 7.28 1p0gA8 LYS 6 H 0.09 0.34 -0.64 -0.55 8.42 7.66 1p0gA8 LYS 6 HA -0.07 0.09 0.46 -0.75 4.32 4.04 1p0gA8 LYS 6 HB2 0.05 0.09 0.11 -0.04 1.87 2.08 1p0gA8 LYS 6 HB3 0.01 0.02 0.03 -0.04 1.79 1.80 1p0gA8 LYS 6 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1p0gA8 LYS 6 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 1p0gA8 LYS 6 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1p0gA8 LYS 6 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1p0gA8 LYS 6 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1p0gA8 LYS 6 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1p0gA8 ARG 7 H -0.01 0.44 -0.04 -0.55 8.46 8.30 1p0gA8 ARG 7 HA -0.02 0.05 0.44 -0.75 4.34 4.06 1p0gA8 ARG 7 HB2 -0.00 0.22 0.22 -0.04 1.90 2.30 1p0gA8 ARG 7 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.76 1p0gA8 ARG 7 HG2 -0.00 0.00 0.07 -0.04 1.67 1.70 1p0gA8 ARG 7 HG3 0.00 -0.03 0.09 -0.04 1.67 1.70 1p0gA8 ARG 7 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 1p0gA8 ARG 7 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1p0gA8 LEU 8 H -0.10 0.26 -0.39 -0.55 8.37 7.59 1p0gA8 LEU 8 HA -0.05 0.05 0.40 -0.75 4.35 4.00 1p0gA8 LEU 8 HB2 -0.16 -0.04 0.09 -0.04 1.64 1.50 1p0gA8 LEU 8 HB3 -0.36 0.09 -0.01 -0.04 1.64 1.32 1p0gA8 LEU 8 HG -0.03 -0.01 0.06 -0.04 1.64 1.61 1p0gA8 LEU 8 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1p0gA8 LEU 8 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1p0gA8 GLU 9 H -0.21 0.34 -0.30 -0.55 8.60 7.88 1p0gA8 GLU 9 HA -0.12 0.05 0.45 -0.75 4.29 3.92 1p0gA8 GLU 9 HB2 -0.10 0.17 0.15 -0.04 2.09 2.26 1p0gA8 GLU 9 HB3 -0.12 -0.03 0.08 -0.04 1.99 1.88 1p0gA8 GLU 9 HG2 -0.31 -0.03 0.04 -0.04 2.34 2.00 1p0gA8 GLU 9 HG3 -0.43 0.21 0.17 -0.04 2.34 2.24 1p0gA8 LYS 10 H -0.04 0.33 -0.30 -0.55 8.42 7.85 1p0gA8 LYS 10 HA 0.01 0.05 0.47 -0.75 4.32 4.09 1p0gA8 LYS 10 HB2 -0.01 0.15 0.22 -0.04 1.87 2.19 1p0gA8 LYS 10 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.73 1p0gA8 LYS 10 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 1p0gA8 LYS 10 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1p0gA8 LYS 10 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1p0gA8 LYS 10 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1p0gA8 LYS 10 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1p0gA8 LYS 10 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1p0gA8 LEU 11 H -0.00 0.41 -0.19 -0.55 8.37 8.04 1p0gA8 LEU 11 HA 0.00 0.05 0.41 -0.75 4.35 4.06 1p0gA8 LEU 11 HB2 -0.00 0.06 0.17 -0.04 1.64 1.82 1p0gA8 LEU 11 HB3 0.01 0.07 0.02 -0.04 1.64 1.69 1p0gA8 LEU 11 HG -0.01 -0.01 0.08 -0.04 1.64 1.66 1p0gA8 LEU 11 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1p0gA8 LEU 11 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 1p0gA8 PHE 12 H 0.13 0.33 -0.43 -0.55 8.34 7.82 1p0gA8 PHE 12 HA -0.03 0.05 0.44 -0.75 4.62 4.32 1p0gA8 PHE 12 HB2 -0.06 0.03 0.14 -0.04 3.15 3.21 1p0gA8 PHE 12 HB3 -0.05 0.21 0.15 -0.04 3.06 3.32 1p0gA8 PHE 12 HD2 -0.03 0.01 -0.15 -0.04 7.28 7.08 1p0gA8 PHE 12 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1p0gA8 PHE 12 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 1p0gA8 SER 13 H 0.13 0.38 -0.28 -0.55 8.46 8.14 1p0gA8 SER 13 HA 0.11 0.02 0.47 -0.75 4.49 4.34 1p0gA8 SER 13 HB2 0.05 0.17 0.21 -0.04 3.95 4.34 1p0gA8 SER 13 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 1p0gA8 LYS 14 H -0.00 0.28 -0.64 -0.55 8.42 7.51 1p0gA8 LYS 14 HA -0.02 0.08 0.59 -0.75 4.32 4.22 1p0gA8 LYS 14 HB2 -0.03 0.20 0.12 -0.04 1.87 2.12 1p0gA8 LYS 14 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 1p0gA8 LYS 14 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1p0gA8 LYS 14 HG3 -0.00 0.24 0.08 -0.04 1.46 1.74 1p0gA8 LYS 14 HD2 -0.00 -0.06 -0.10 -0.04 1.69 1.49 1p0gA8 LYS 14 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 1p0gA8 LYS 14 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1p0gA8 LYS 14 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1p0gA8 ILE 15 H -0.13 0.26 -0.33 -0.55 8.25 7.50 1p0gA8 ILE 15 HA -0.11 0.13 0.59 -0.75 4.18 4.04 1p0gA8 ILE 15 HB -0.49 0.09 0.11 -0.04 1.89 1.57 1p0gA8 ILE 15 HG12 -0.13 -0.04 -0.01 -0.04 1.49 1.27 1p0gA8 ILE 15 HG13 -0.15 0.23 0.11 -0.04 1.21 1.36 1p0gA8 ILE 15 HG23 -0.20 -0.02 0.01 -0.04 0.93 0.68 1p0gA8 ILE 15 HD13 -0.27 -0.03 -0.03 -0.04 0.88 0.51 1p0gA8 GLN 16 H -0.14 0.21 -0.16 -0.55 8.47 7.83 1p0gA8 GLN 16 HA -0.09 0.07 0.48 -0.75 4.36 4.06 1p0gA8 GLN 16 HB2 -0.00 0.06 0.09 -0.04 2.15 2.27 1p0gA8 GLN 16 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 1p0gA8 GLN 16 HG2 -0.19 -0.01 -0.03 -0.04 2.40 2.14 1p0gA8 GLN 16 HG3 0.07 0.04 0.01 -0.04 2.39 2.47 1p0gA8 GLN 16 HE21 0.16 0.01 -0.01 -0.04 6.97 7.09 1p0gA8 GLN 16 HE22 0.12 -0.03 -0.00 -0.04 7.69 7.73 1p0gA8 ASN 17 H -0.04 0.18 -0.37 -0.55 8.53 7.75 1p0gA8 ASN 17 HA -0.01 -0.11 0.44 -0.75 4.76 4.32 1p0gA8 ASN 17 HB2 -0.02 0.14 0.17 -0.04 2.88 3.13 1p0gA8 ASN 17 HB3 -0.02 0.19 0.03 -0.04 2.79 2.95 1p0gA8 ASN 17 HD21 -0.01 -0.04 -0.12 -0.04 7.03 6.82 1p0gA8 ASN 17 HD22 -0.01 -0.08 0.01 -0.04 7.74 7.62 1p0gA8 ASP 18 H -0.01 0.07 0.24 -0.55 8.40 8.15 1p0gA8 ASP 18 HA -0.02 0.14 0.41 -0.75 4.63 4.41 1p0gA8 ASP 18 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 1p0gA8 ASP 18 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 1p0gA8 LYS 19 H -0.01 -0.03 -0.19 -0.55 8.42 7.63 1p0gA8 LYS 19 HA -0.01 0.20 0.50 -0.75 4.32 4.26 1p0gA8 LYS 19 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1p0gA8 LYS 19 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 1p0gA8 LYS 19 HG2 -0.01 -0.00 -0.00 -0.04 1.46 1.41 1p0gA8 LYS 19 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.44 1p0gA8 LYS 19 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.54 1p0gA8 LYS 19 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1p0gA8 LYS 19 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1p0gA8 LYS 19 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93