============================================================================= 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 3 1.000 5.837 -3.268 -1.836 -99.200 -91.000 PHE 13 1.000 17.833 -4.147 0.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vm5A4 GLY 1 HA2 0.03 0.03 0.19 -0.51 4.01 3.75 1vm5A4 GLY 1 HA3 0.02 0.06 0.15 -0.51 4.01 3.73 1vm5A4 LEU 2 H 0.05 0.27 0.12 -0.55 8.37 8.27 1vm5A4 LEU 2 HA 0.02 0.16 0.65 -0.75 4.35 4.43 1vm5A4 LEU 2 HB2 0.04 0.06 0.15 -0.04 1.64 1.86 1vm5A4 LEU 2 HB3 0.08 -0.05 0.16 -0.04 1.64 1.80 1vm5A4 LEU 2 HG 0.03 0.04 0.02 -0.04 1.64 1.68 1vm5A4 LEU 2 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1vm5A4 LEU 2 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1vm5A4 PHE 3 H 0.19 0.20 0.11 -0.55 8.34 8.29 1vm5A4 PHE 3 HA 0.00 0.06 0.34 -0.75 4.62 4.27 1vm5A4 PHE 3 HB2 0.00 0.02 0.14 -0.04 3.15 3.26 1vm5A4 PHE 3 HB3 -0.00 0.07 -0.05 -0.04 3.06 3.04 1vm5A4 PHE 3 HD2 0.00 -0.00 -0.02 -0.04 7.28 7.22 1vm5A4 PHE 3 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1vm5A4 PHE 3 HZ 0.01 0.03 -0.01 -0.04 7.32 7.32 1vm5A4 ASP 4 H 0.09 0.03 -1.15 -0.55 8.40 6.82 1vm5A4 ASP 4 HA 0.07 0.08 0.35 -0.75 4.63 4.37 1vm5A4 ASP 4 HB2 0.02 0.28 0.00 -0.04 2.71 2.96 1vm5A4 ASP 4 HB3 0.02 0.01 -0.02 -0.04 2.70 2.67 1vm5A4 ILE 5 H -0.02 0.47 -0.03 -0.55 8.25 8.11 1vm5A4 ILE 5 HA -0.05 0.05 0.42 -0.75 4.18 3.83 1vm5A4 ILE 5 HB -0.05 0.18 0.24 -0.04 1.89 2.22 1vm5A4 ILE 5 HG12 -0.03 -0.02 0.08 -0.04 1.49 1.48 1vm5A4 ILE 5 HG13 -0.02 0.09 0.18 -0.04 1.21 1.42 1vm5A4 ILE 5 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1vm5A4 ILE 5 HD13 -0.01 -0.01 0.08 -0.04 0.88 0.89 1vm5A4 ILE 6 H -0.18 0.32 -0.32 -0.55 8.25 7.53 1vm5A4 ILE 6 HA -0.19 0.04 0.38 -0.75 4.18 3.66 1vm5A4 ILE 6 HB -0.72 0.10 0.15 -0.04 1.89 1.38 1vm5A4 ILE 6 HG12 -0.25 0.02 0.02 -0.04 1.49 1.25 1vm5A4 ILE 6 HG13 -0.21 -0.03 -0.02 -0.04 1.21 0.92 1vm5A4 ILE 6 HG23 -0.69 0.00 -0.09 -0.04 0.93 0.11 1vm5A4 ILE 6 HD13 -0.45 -0.01 -0.04 -0.04 0.88 0.33 1vm5A4 LYS 7 H -0.14 0.38 -0.47 -0.55 8.42 7.64 1vm5A4 LYS 7 HA -0.07 0.06 0.56 -0.75 4.32 4.11 1vm5A4 LYS 7 HB2 0.01 0.19 0.23 -0.04 1.87 2.26 1vm5A4 LYS 7 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1vm5A4 LYS 7 HG2 0.14 0.15 0.03 -0.04 1.46 1.75 1vm5A4 LYS 7 HG3 0.17 -0.06 -0.02 -0.04 1.46 1.51 1vm5A4 LYS 7 HD2 0.07 -0.01 0.05 -0.04 1.69 1.76 1vm5A4 LYS 7 HD3 0.13 -0.00 -0.03 -0.04 1.68 1.74 1vm5A4 LYS 7 HE2 0.16 -0.00 -0.01 -0.04 2.99 3.09 1vm5A4 LYS 7 HE3 0.35 -0.02 -0.03 -0.04 2.99 3.24 1vm5A4 LYS 8 H -0.10 0.39 -0.19 -0.55 8.42 7.97 1vm5A4 LYS 8 HA -0.10 0.06 0.55 -0.75 4.32 4.08 1vm5A4 LYS 8 HB2 -0.08 0.14 0.23 -0.04 1.87 2.13 1vm5A4 LYS 8 HB3 -0.07 -0.03 0.06 -0.04 1.79 1.70 1vm5A4 LYS 8 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 1vm5A4 LYS 8 HG3 -0.04 0.09 -0.16 -0.04 1.46 1.30 1vm5A4 LYS 8 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1vm5A4 LYS 8 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1vm5A4 LYS 8 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1vm5A4 LYS 8 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1vm5A4 ILE 9 H -0.17 0.61 -0.08 -0.55 8.25 8.06 1vm5A4 ILE 9 HA -0.25 0.03 0.39 -0.75 4.18 3.60 1vm5A4 ILE 9 HB -0.16 0.19 0.18 -0.04 1.89 2.06 1vm5A4 ILE 9 HG12 -0.06 -0.03 0.02 -0.04 1.49 1.38 1vm5A4 ILE 9 HG13 -0.10 0.16 0.01 -0.04 1.21 1.23 1vm5A4 ILE 9 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1vm5A4 ILE 9 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 1vm5A4 ALA 10 H -0.30 0.17 -0.81 -0.55 8.40 6.92 1vm5A4 ALA 10 HA -0.95 0.06 0.51 -0.75 4.34 3.21 1vm5A4 ALA 10 HB3 -0.08 0.08 0.12 -0.04 1.41 1.48 1vm5A4 GLU 11 H -0.24 0.27 -0.21 -0.55 8.60 7.88 1vm5A4 GLU 11 HA -0.10 0.05 0.49 -0.75 4.29 3.97 1vm5A4 GLU 11 HB2 -0.11 0.07 0.18 -0.04 2.09 2.19 1vm5A4 GLU 11 HB3 -0.07 -0.04 0.09 -0.04 1.99 1.92 1vm5A4 GLU 11 HG2 -0.05 -0.03 0.03 -0.04 2.34 2.25 1vm5A4 GLU 11 HG3 -0.07 0.20 0.09 -0.04 2.34 2.51 1vm5A4 SER 12 H -0.38 0.19 -0.63 -0.55 8.46 7.09 1vm5A4 SER 12 HA -0.09 0.04 0.48 -0.75 4.49 4.16 1vm5A4 SER 12 HB2 -0.16 0.01 0.06 -0.04 3.95 3.82 1vm5A4 SER 12 HB3 -0.31 0.18 0.08 -0.04 3.93 3.85 1vm5A4 PHE 13 H -0.65 0.23 -0.40 -0.55 8.34 6.97 1vm5A4 PHE 13 HA -0.01 0.19 0.66 -0.75 4.62 4.70 1vm5A4 PHE 13 HB2 -0.01 -0.05 0.05 -0.04 3.15 3.11 1vm5A4 PHE 13 HB3 -0.01 -0.01 -0.11 -0.04 3.06 2.89 1vm5A4 PHE 13 HD2 -0.01 -0.03 0.03 -0.04 7.28 7.22 1vm5A4 PHE 13 HE2 -0.02 -0.08 0.00 -0.04 7.38 7.24 1vm5A4 PHE 13 HZ -0.03 -0.08 -0.10 -0.04 7.32 7.07