============================================================================= 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 5.467 -3.272 -0.529 -99.200 -91.000 PHE 13 1.000 17.131 -4.431 2.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vm5A5 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.75 1vm5A5 GLY 1 HA3 0.05 -0.08 0.22 -0.51 4.01 3.68 1vm5A5 LEU 2 H 0.06 0.13 0.15 -0.55 8.37 8.17 1vm5A5 LEU 2 HA 0.03 0.21 0.74 -0.75 4.35 4.57 1vm5A5 LEU 2 HB2 0.04 0.06 0.09 -0.04 1.64 1.79 1vm5A5 LEU 2 HB3 0.09 -0.01 0.11 -0.04 1.64 1.78 1vm5A5 LEU 2 HG 0.04 -0.04 -0.08 -0.04 1.64 1.52 1vm5A5 LEU 2 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 1vm5A5 LEU 2 HD23 0.04 0.02 -0.00 -0.04 0.89 0.90 1vm5A5 PHE 3 H 0.20 0.10 0.09 -0.55 8.34 8.18 1vm5A5 PHE 3 HA 0.00 0.11 0.40 -0.75 4.62 4.38 1vm5A5 PHE 3 HB2 0.00 0.00 0.13 -0.04 3.15 3.24 1vm5A5 PHE 3 HB3 -0.00 0.06 -0.03 -0.04 3.06 3.05 1vm5A5 PHE 3 HD2 0.00 -0.00 -0.04 -0.04 7.28 7.20 1vm5A5 PHE 3 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1vm5A5 PHE 3 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 1vm5A5 ASP 4 H 0.08 0.08 -0.65 -0.55 8.40 7.37 1vm5A5 ASP 4 HA 0.01 0.08 0.33 -0.75 4.63 4.30 1vm5A5 ASP 4 HB2 0.01 0.18 0.01 -0.04 2.71 2.87 1vm5A5 ASP 4 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.65 1vm5A5 ILE 5 H -0.03 0.29 -0.21 -0.55 8.25 7.75 1vm5A5 ILE 5 HA -0.07 0.06 0.39 -0.75 4.18 3.81 1vm5A5 ILE 5 HB -0.04 0.21 0.21 -0.04 1.89 2.22 1vm5A5 ILE 5 HG12 -0.03 -0.01 0.06 -0.04 1.49 1.48 1vm5A5 ILE 5 HG13 -0.02 0.03 0.11 -0.04 1.21 1.30 1vm5A5 ILE 5 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1vm5A5 ILE 5 HD13 -0.01 0.00 0.07 -0.04 0.88 0.90 1vm5A5 ILE 6 H -0.17 0.35 -0.29 -0.55 8.25 7.58 1vm5A5 ILE 6 HA -0.18 0.04 0.39 -0.75 4.18 3.68 1vm5A5 ILE 6 HB -0.64 0.08 0.19 -0.04 1.89 1.48 1vm5A5 ILE 6 HG12 -0.13 0.01 0.04 -0.04 1.49 1.37 1vm5A5 ILE 6 HG13 -0.11 -0.01 0.03 -0.04 1.21 1.07 1vm5A5 ILE 6 HG23 -0.66 -0.00 -0.09 -0.04 0.93 0.14 1vm5A5 ILE 6 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 1vm5A5 LYS 7 H -0.26 0.43 -0.44 -0.55 8.42 7.59 1vm5A5 LYS 7 HA -0.20 0.06 0.57 -0.75 4.32 3.99 1vm5A5 LYS 7 HB2 -0.09 0.18 0.21 -0.04 1.87 2.14 1vm5A5 LYS 7 HB3 -0.06 -0.06 0.08 -0.04 1.79 1.71 1vm5A5 LYS 7 HG2 -0.41 0.07 0.00 -0.04 1.46 1.09 1vm5A5 LYS 7 HG3 0.07 -0.09 -0.07 -0.04 1.46 1.34 1vm5A5 LYS 7 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.66 1vm5A5 LYS 7 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.72 1vm5A5 LYS 7 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.03 1vm5A5 LYS 7 HE3 0.17 -0.03 -0.03 -0.04 2.99 3.06 1vm5A5 LYS 8 H -0.14 0.38 -0.21 -0.55 8.42 7.89 1vm5A5 LYS 8 HA -0.12 0.06 0.57 -0.75 4.32 4.07 1vm5A5 LYS 8 HB2 -0.10 0.14 0.23 -0.04 1.87 2.10 1vm5A5 LYS 8 HB3 -0.09 -0.03 0.05 -0.04 1.79 1.68 1vm5A5 LYS 8 HG2 -0.07 -0.03 -0.05 -0.04 1.46 1.27 1vm5A5 LYS 8 HG3 -0.06 0.06 -0.20 -0.04 1.46 1.21 1vm5A5 LYS 8 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1vm5A5 LYS 8 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 1vm5A5 LYS 8 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.86 1vm5A5 LYS 8 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.79 1vm5A5 ILE 9 H -0.19 0.61 -0.06 -0.55 8.25 8.07 1vm5A5 ILE 9 HA -0.25 0.03 0.38 -0.75 4.18 3.59 1vm5A5 ILE 9 HB -0.17 0.19 0.19 -0.04 1.89 2.05 1vm5A5 ILE 9 HG12 -0.05 -0.03 0.02 -0.04 1.49 1.39 1vm5A5 ILE 9 HG13 -0.10 0.15 0.00 -0.04 1.21 1.22 1vm5A5 ILE 9 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 1vm5A5 ILE 9 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 1vm5A5 ALA 10 H -0.33 0.17 -0.81 -0.55 8.40 6.88 1vm5A5 ALA 10 HA -0.97 0.06 0.52 -0.75 4.34 3.19 1vm5A5 ALA 10 HB3 -0.13 0.08 0.12 -0.04 1.41 1.44 1vm5A5 GLU 11 H -0.25 0.29 -0.18 -0.55 8.60 7.90 1vm5A5 GLU 11 HA -0.12 0.05 0.46 -0.75 4.29 3.93 1vm5A5 GLU 11 HB2 -0.12 0.06 0.19 -0.04 2.09 2.17 1vm5A5 GLU 11 HB3 -0.08 -0.04 0.09 -0.04 1.99 1.91 1vm5A5 GLU 11 HG2 -0.09 0.09 0.07 -0.04 2.34 2.37 1vm5A5 GLU 11 HG3 -0.06 -0.05 0.03 -0.04 2.34 2.21 1vm5A5 SER 12 H -0.39 0.19 -0.68 -0.55 8.46 7.03 1vm5A5 SER 12 HA -0.10 0.04 0.48 -0.75 4.49 4.15 1vm5A5 SER 12 HB2 -0.18 0.03 0.06 -0.04 3.95 3.82 1vm5A5 SER 12 HB3 -0.31 0.17 0.07 -0.04 3.93 3.82 1vm5A5 PHE 13 H -0.66 0.24 -0.39 -0.55 8.34 6.99 1vm5A5 PHE 13 HA -0.01 0.19 0.66 -0.75 4.62 4.70 1vm5A5 PHE 13 HB2 -0.01 -0.05 0.06 -0.04 3.15 3.11 1vm5A5 PHE 13 HB3 -0.01 -0.01 -0.11 -0.04 3.06 2.89 1vm5A5 PHE 13 HD2 -0.02 -0.04 0.03 -0.04 7.28 7.22 1vm5A5 PHE 13 HE2 -0.02 -0.08 0.01 -0.04 7.38 7.24 1vm5A5 PHE 13 HZ -0.04 -0.08 -0.10 -0.04 7.32 7.06