============================================================================= 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 6.147 1.157 -5.701 -99.200 -91.000 PHE 12 1.000 5.828 -2.954 4.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0gA19 ALA 1 HA 0.01 -0.06 0.21 -0.75 4.34 3.75 1p0gA19 ALA 1 HB3 0.01 -0.01 0.04 -0.04 1.41 1.42 1p0gA19 LYS 2 H 0.01 0.18 0.03 -0.55 8.42 8.09 1p0gA19 LYS 2 HA 0.01 0.19 0.82 -0.75 4.32 4.59 1p0gA19 LYS 2 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 1p0gA19 LYS 2 HB3 -0.00 0.01 0.19 -0.04 1.79 1.94 1p0gA19 LYS 2 HG2 -0.02 -0.01 0.15 -0.04 1.46 1.55 1p0gA19 LYS 2 HG3 0.00 -0.03 0.11 -0.04 1.46 1.50 1p0gA19 LYS 2 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 1p0gA19 LYS 2 HD3 -0.01 0.01 0.04 -0.04 1.68 1.69 1p0gA19 LYS 2 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.96 1p0gA19 LYS 2 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1p0gA19 LYS 3 H 0.03 0.31 -0.55 -0.55 8.42 7.66 1p0gA19 LYS 3 HA 0.08 0.19 0.78 -0.75 4.32 4.62 1p0gA19 LYS 3 HB2 0.07 -0.01 0.18 -0.04 1.87 2.07 1p0gA19 LYS 3 HB3 0.03 0.09 -0.10 -0.04 1.79 1.78 1p0gA19 LYS 3 HG2 0.02 0.03 -0.07 -0.04 1.46 1.40 1p0gA19 LYS 3 HG3 0.03 0.02 -0.13 -0.04 1.46 1.34 1p0gA19 LYS 3 HD2 0.04 -0.07 0.05 -0.04 1.69 1.66 1p0gA19 LYS 3 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1p0gA19 LYS 3 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1p0gA19 LYS 3 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1p0gA19 VAL 4 H 0.06 0.29 -0.03 -0.55 8.24 8.01 1p0gA19 VAL 4 HA 0.04 0.14 0.52 -0.75 4.13 4.08 1p0gA19 VAL 4 HB 0.05 0.05 0.02 -0.04 2.12 2.20 1p0gA19 VAL 4 HG13 0.02 0.00 0.07 -0.04 0.97 1.03 1p0gA19 VAL 4 HG23 0.03 0.04 0.08 -0.04 0.95 1.06 1p0gA19 PHE 5 H 0.19 0.05 -0.67 -0.55 8.34 7.36 1p0gA19 PHE 5 HA -0.01 0.07 0.27 -0.75 4.62 4.21 1p0gA19 PHE 5 HB2 -0.01 0.05 0.04 -0.04 3.15 3.19 1p0gA19 PHE 5 HB3 -0.00 0.05 -0.04 -0.04 3.06 3.03 1p0gA19 PHE 5 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.19 1p0gA19 PHE 5 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 1p0gA19 PHE 5 HZ -0.02 0.03 -0.01 -0.04 7.32 7.27 1p0gA19 LYS 6 H 0.06 0.26 -0.66 -0.55 8.42 7.53 1p0gA19 LYS 6 HA -0.15 0.12 0.52 -0.75 4.32 4.05 1p0gA19 LYS 6 HB2 0.02 0.12 0.12 -0.04 1.87 2.09 1p0gA19 LYS 6 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.75 1p0gA19 LYS 6 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1p0gA19 LYS 6 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 1p0gA19 LYS 6 HD2 0.08 -0.07 -0.04 -0.04 1.69 1.61 1p0gA19 LYS 6 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 1p0gA19 LYS 6 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1p0gA19 LYS 6 HE3 0.09 -0.00 -0.05 -0.04 2.99 2.98 1p0gA19 ARG 7 H -0.01 0.25 0.02 -0.55 8.46 8.17 1p0gA19 ARG 7 HA -0.02 0.07 0.47 -0.75 4.34 4.10 1p0gA19 ARG 7 HB2 0.01 0.09 0.22 -0.04 1.90 2.18 1p0gA19 ARG 7 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 1p0gA19 ARG 7 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 1p0gA19 ARG 7 HG3 0.00 -0.03 0.07 -0.04 1.67 1.67 1p0gA19 ARG 7 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 1p0gA19 ARG 7 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1p0gA19 LEU 8 H -0.05 0.41 -0.33 -0.55 8.37 7.86 1p0gA19 LEU 8 HA -0.01 0.06 0.41 -0.75 4.35 4.06 1p0gA19 LEU 8 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.56 1p0gA19 LEU 8 HB3 -0.14 0.14 0.00 -0.04 1.64 1.60 1p0gA19 LEU 8 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 1p0gA19 LEU 8 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1p0gA19 LEU 8 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1p0gA19 GLU 9 H -0.20 0.34 -0.35 -0.55 8.60 7.85 1p0gA19 GLU 9 HA -0.08 0.05 0.48 -0.75 4.29 3.99 1p0gA19 GLU 9 HB2 -0.38 0.08 0.17 -0.04 2.09 1.92 1p0gA19 GLU 9 HB3 -0.14 0.13 0.13 -0.04 1.99 2.07 1p0gA19 GLU 9 HG2 -0.07 0.00 -0.01 -0.04 2.34 2.22 1p0gA19 GLU 9 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.33 1p0gA19 LYS 10 H -0.05 0.33 -0.29 -0.55 8.42 7.85 1p0gA19 LYS 10 HA -0.01 0.07 0.46 -0.75 4.32 4.09 1p0gA19 LYS 10 HB2 -0.02 0.05 0.20 -0.04 1.87 2.06 1p0gA19 LYS 10 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 1p0gA19 LYS 10 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.43 1p0gA19 LYS 10 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1p0gA19 LYS 10 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1p0gA19 LYS 10 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1p0gA19 LYS 10 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1p0gA19 LYS 10 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1p0gA19 LEU 11 H 0.01 0.37 -0.29 -0.55 8.37 7.92 1p0gA19 LEU 11 HA 0.02 0.07 0.47 -0.75 4.35 4.15 1p0gA19 LEU 11 HB2 0.02 0.09 0.20 -0.04 1.64 1.91 1p0gA19 LEU 11 HB3 0.06 -0.00 -0.03 -0.04 1.64 1.62 1p0gA19 LEU 11 HG 0.02 -0.01 0.05 -0.04 1.64 1.66 1p0gA19 LEU 11 HD13 0.01 0.03 -0.02 -0.04 0.93 0.90 1p0gA19 LEU 11 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1p0gA19 PHE 12 H 0.14 0.37 -0.29 -0.55 8.34 8.01 1p0gA19 PHE 12 HA -0.02 0.06 0.47 -0.75 4.62 4.38 1p0gA19 PHE 12 HB2 -0.04 0.07 0.14 -0.04 3.15 3.28 1p0gA19 PHE 12 HB3 -0.05 0.12 0.09 -0.04 3.06 3.18 1p0gA19 PHE 12 HD2 -0.02 0.01 0.01 -0.04 7.28 7.24 1p0gA19 PHE 12 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.33 1p0gA19 PHE 12 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 1p0gA19 SER 13 H 0.04 0.33 -0.38 -0.55 8.46 7.91 1p0gA19 SER 13 HA -0.14 0.08 0.44 -0.75 4.49 4.12 1p0gA19 SER 13 HB2 -0.01 0.10 0.16 -0.04 3.95 4.16 1p0gA19 SER 13 HB3 -0.03 -0.03 0.01 -0.04 3.93 3.84 1p0gA19 LYS 14 H -0.02 0.21 -0.62 -0.55 8.42 7.44 1p0gA19 LYS 14 HA -0.03 0.09 0.59 -0.75 4.32 4.22 1p0gA19 LYS 14 HB2 -0.00 0.11 0.19 -0.04 1.87 2.13 1p0gA19 LYS 14 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.73 1p0gA19 LYS 14 HG2 -0.01 0.08 -0.01 -0.04 1.46 1.48 1p0gA19 LYS 14 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 1p0gA19 LYS 14 HD2 -0.02 0.02 0.11 -0.04 1.69 1.76 1p0gA19 LYS 14 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1p0gA19 LYS 14 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1p0gA19 LYS 14 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1p0gA19 ILE 15 H -0.07 0.21 -0.31 -0.55 8.25 7.54 1p0gA19 ILE 15 HA -0.04 0.11 0.63 -0.75 4.18 4.13 1p0gA19 ILE 15 HB -0.11 0.09 0.10 -0.04 1.89 1.93 1p0gA19 ILE 15 HG12 0.03 -0.05 0.01 -0.04 1.49 1.44 1p0gA19 ILE 15 HG13 0.02 0.17 0.08 -0.04 1.21 1.44 1p0gA19 ILE 15 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.88 1p0gA19 ILE 15 HD13 0.17 -0.04 -0.05 -0.04 0.88 0.92 1p0gA19 GLN 16 H -0.21 0.25 -0.27 -0.55 8.47 7.69 1p0gA19 GLN 16 HA -0.13 0.20 0.78 -0.75 4.36 4.46 1p0gA19 GLN 16 HB2 -0.49 0.05 0.06 -0.04 2.15 1.73 1p0gA19 GLN 16 HB3 -0.24 -0.04 0.15 -0.04 2.02 1.84 1p0gA19 GLN 16 HG2 -0.16 -0.05 0.04 -0.04 2.40 2.19 1p0gA19 GLN 16 HG3 -0.13 0.05 0.05 -0.04 2.39 2.32 1p0gA19 GLN 16 HE21 -0.09 -0.02 -0.00 -0.04 6.97 6.82 1p0gA19 GLN 16 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 1p0gA19 ASN 17 H -0.08 0.18 -0.68 -0.55 8.53 7.40 1p0gA19 ASN 17 HA -0.06 0.01 0.42 -0.75 4.76 4.38 1p0gA19 ASN 17 HB2 -0.03 0.00 -0.05 -0.04 2.88 2.76 1p0gA19 ASN 17 HB3 -0.04 0.08 0.08 -0.04 2.79 2.87 1p0gA19 ASN 17 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 1p0gA19 ASN 17 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.62 1p0gA19 ASP 18 H -0.04 0.07 0.25 -0.55 8.40 8.13 1p0gA19 ASP 18 HA -0.03 0.17 0.69 -0.75 4.63 4.71 1p0gA19 ASP 18 HB2 -0.03 -0.03 0.02 -0.04 2.71 2.63 1p0gA19 ASP 18 HB3 -0.04 0.08 0.09 -0.04 2.70 2.79 1p0gA19 LYS 19 H -0.03 0.06 0.04 -0.55 8.42 7.93 1p0gA19 LYS 19 HA -0.02 0.26 0.64 -0.75 4.32 4.45 1p0gA19 LYS 19 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1p0gA19 LYS 19 HB3 -0.01 0.02 0.07 -0.04 1.79 1.82 1p0gA19 LYS 19 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 1p0gA19 LYS 19 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1p0gA19 LYS 19 HD2 -0.01 0.12 -0.10 -0.04 1.69 1.65 1p0gA19 LYS 19 HD3 -0.01 -0.05 -0.12 -0.04 1.68 1.45 1p0gA19 LYS 19 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1p0gA19 LYS 19 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94