============================================================================= 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 6.277 -4.354 -0.131 -99.200 -91.000 PHE 13 1.000 18.384 -3.111 1.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vm5A2 GLY 1 HA2 0.03 0.02 0.20 -0.51 4.01 3.76 1vm5A2 GLY 1 HA3 0.02 0.07 0.15 -0.51 4.01 3.75 1vm5A2 LEU 2 H 0.06 0.29 0.14 -0.55 8.37 8.30 1vm5A2 LEU 2 HA 0.02 0.14 0.61 -0.75 4.35 4.37 1vm5A2 LEU 2 HB2 0.05 0.05 0.15 -0.04 1.64 1.85 1vm5A2 LEU 2 HB3 0.09 0.01 0.09 -0.04 1.64 1.78 1vm5A2 LEU 2 HG 0.04 0.04 0.02 -0.04 1.64 1.69 1vm5A2 LEU 2 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 1vm5A2 LEU 2 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1vm5A2 PHE 3 H 0.19 0.21 0.06 -0.55 8.34 8.25 1vm5A2 PHE 3 HA 0.00 0.08 0.37 -0.75 4.62 4.32 1vm5A2 PHE 3 HB2 0.00 0.02 0.12 -0.04 3.15 3.25 1vm5A2 PHE 3 HB3 -0.00 0.06 -0.05 -0.04 3.06 3.04 1vm5A2 PHE 3 HD2 0.00 -0.00 -0.04 -0.04 7.28 7.20 1vm5A2 PHE 3 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1vm5A2 PHE 3 HZ 0.01 0.03 -0.02 -0.04 7.32 7.31 1vm5A2 ASP 4 H 0.08 0.09 -0.92 -0.55 8.40 7.10 1vm5A2 ASP 4 HA 0.02 0.08 0.37 -0.75 4.63 4.35 1vm5A2 ASP 4 HB2 0.01 0.26 0.07 -0.04 2.71 3.00 1vm5A2 ASP 4 HB3 0.00 0.01 0.00 -0.04 2.70 2.67 1vm5A2 ILE 5 H -0.03 0.38 -0.11 -0.55 8.25 7.94 1vm5A2 ILE 5 HA -0.06 0.05 0.41 -0.75 4.18 3.83 1vm5A2 ILE 5 HB -0.05 0.22 0.23 -0.04 1.89 2.26 1vm5A2 ILE 5 HG12 -0.03 -0.01 0.07 -0.04 1.49 1.48 1vm5A2 ILE 5 HG13 -0.02 0.06 0.15 -0.04 1.21 1.35 1vm5A2 ILE 5 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.78 1vm5A2 ILE 5 HD13 -0.01 -0.01 0.07 -0.04 0.88 0.89 1vm5A2 ILE 6 H -0.18 0.35 -0.30 -0.55 8.25 7.56 1vm5A2 ILE 6 HA -0.19 0.04 0.38 -0.75 4.18 3.66 1vm5A2 ILE 6 HB -0.70 0.10 0.17 -0.04 1.89 1.42 1vm5A2 ILE 6 HG12 -0.17 0.01 0.03 -0.04 1.49 1.33 1vm5A2 ILE 6 HG13 -0.15 -0.02 0.01 -0.04 1.21 1.01 1vm5A2 ILE 6 HG23 -0.70 0.00 -0.09 -0.04 0.93 0.11 1vm5A2 ILE 6 HD13 -0.16 -0.01 -0.05 -0.04 0.88 0.62 1vm5A2 LYS 7 H -0.23 0.36 -0.51 -0.55 8.42 7.48 1vm5A2 LYS 7 HA -0.16 0.06 0.56 -0.75 4.32 4.02 1vm5A2 LYS 7 HB2 -0.06 0.20 0.23 -0.04 1.87 2.19 1vm5A2 LYS 7 HB3 -0.05 -0.05 0.06 -0.04 1.79 1.71 1vm5A2 LYS 7 HG2 -0.17 0.16 0.03 -0.04 1.46 1.43 1vm5A2 LYS 7 HG3 0.09 -0.06 -0.01 -0.04 1.46 1.44 1vm5A2 LYS 7 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1vm5A2 LYS 7 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 1vm5A2 LYS 7 HE2 0.18 -0.00 -0.01 -0.04 2.99 3.11 1vm5A2 LYS 7 HE3 0.35 -0.02 -0.03 -0.04 2.99 3.25 1vm5A2 LYS 8 H -0.13 0.37 -0.20 -0.55 8.42 7.90 1vm5A2 LYS 8 HA -0.12 0.06 0.55 -0.75 4.32 4.06 1vm5A2 LYS 8 HB2 -0.09 0.14 0.24 -0.04 1.87 2.12 1vm5A2 LYS 8 HB3 -0.09 -0.03 0.06 -0.04 1.79 1.69 1vm5A2 LYS 8 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.30 1vm5A2 LYS 8 HG3 -0.06 0.09 -0.13 -0.04 1.46 1.32 1vm5A2 LYS 8 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.58 1vm5A2 LYS 8 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.59 1vm5A2 LYS 8 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 1vm5A2 LYS 8 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 1vm5A2 ILE 9 H -0.19 0.61 -0.08 -0.55 8.25 8.04 1vm5A2 ILE 9 HA -0.25 0.03 0.38 -0.75 4.18 3.59 1vm5A2 ILE 9 HB -0.17 0.19 0.18 -0.04 1.89 2.05 1vm5A2 ILE 9 HG12 -0.06 -0.03 0.02 -0.04 1.49 1.39 1vm5A2 ILE 9 HG13 -0.10 0.15 0.00 -0.04 1.21 1.22 1vm5A2 ILE 9 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1vm5A2 ILE 9 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.68 1vm5A2 ALA 10 H -0.32 0.17 -0.82 -0.55 8.40 6.88 1vm5A2 ALA 10 HA -0.97 0.06 0.52 -0.75 4.34 3.20 1vm5A2 ALA 10 HB3 -0.12 0.08 0.12 -0.04 1.41 1.45 1vm5A2 GLU 11 H -0.26 0.26 -0.22 -0.55 8.60 7.84 1vm5A2 GLU 11 HA -0.11 0.06 0.49 -0.75 4.29 3.97 1vm5A2 GLU 11 HB2 -0.12 0.06 0.19 -0.04 2.09 2.18 1vm5A2 GLU 11 HB3 -0.08 -0.04 0.09 -0.04 1.99 1.91 1vm5A2 GLU 11 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 1vm5A2 GLU 11 HG3 -0.09 0.19 0.08 -0.04 2.34 2.48 1vm5A2 SER 12 H -0.39 0.20 -0.61 -0.55 8.46 7.11 1vm5A2 SER 12 HA -0.10 0.04 0.49 -0.75 4.49 4.17 1vm5A2 SER 12 HB2 -0.13 -0.05 0.04 -0.04 3.95 3.77 1vm5A2 SER 12 HB3 -0.34 0.17 0.13 -0.04 3.93 3.85 1vm5A2 PHE 13 H -0.66 0.22 -0.40 -0.55 8.34 6.96 1vm5A2 PHE 13 HA -0.01 0.19 0.66 -0.75 4.62 4.70 1vm5A2 PHE 13 HB2 -0.01 -0.05 0.05 -0.04 3.15 3.11 1vm5A2 PHE 13 HB3 -0.01 -0.01 -0.11 -0.04 3.06 2.89 1vm5A2 PHE 13 HD2 -0.02 -0.03 0.03 -0.04 7.28 7.22 1vm5A2 PHE 13 HE2 -0.02 -0.08 0.01 -0.04 7.38 7.24 1vm5A2 PHE 13 HZ -0.04 -0.08 -0.10 -0.04 7.32 7.06