============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 8 1.000 -3.967 7.577 -3.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2mlpA17 MET 1 HA 0.01 0.00 0.12 -0.75 4.52 3.90 2mlpA17 MET 1 HB2 0.00 0.01 0.04 -0.04 2.15 2.17 2mlpA17 MET 1 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.93 2mlpA17 MET 1 HG2 0.01 0.00 -0.01 -0.04 2.63 2.59 2mlpA17 MET 1 HG3 0.01 -0.00 0.05 -0.04 2.56 2.58 2mlpA17 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2mlpA17 GLU 2 H 0.01 0.22 0.08 -0.55 8.60 8.37 2mlpA17 GLU 2 HA 0.01 0.04 0.45 -0.75 4.29 4.04 2mlpA17 GLU 2 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 2mlpA17 GLU 2 HB3 0.01 -0.22 0.04 -0.04 1.99 1.79 2mlpA17 GLU 2 HG2 0.01 0.08 0.08 -0.04 2.34 2.46 2mlpA17 GLU 2 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 2mlpA17 LEU 3 H 0.01 0.17 -0.13 -0.55 8.37 7.88 2mlpA17 LEU 3 HA 0.02 0.05 0.21 -0.75 4.35 3.88 2mlpA17 LEU 3 HB2 0.02 0.16 -0.25 -0.04 1.64 1.52 2mlpA17 LEU 3 HB3 0.04 -0.04 0.18 -0.04 1.64 1.78 2mlpA17 LEU 3 HG 0.02 -0.00 0.04 -0.04 1.64 1.66 2mlpA17 LEU 3 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2mlpA17 LEU 3 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2mlpA17 LYS 4 H 0.02 0.01 -0.61 -0.55 8.42 7.28 2mlpA17 LYS 4 HA 0.03 -0.06 0.16 -0.75 4.32 3.69 2mlpA17 LYS 4 HB2 -0.01 0.09 -0.34 -0.04 1.87 1.57 2mlpA17 LYS 4 HB3 -0.01 0.04 0.01 -0.04 1.79 1.78 2mlpA17 LYS 4 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 2mlpA17 LYS 4 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 2mlpA17 LYS 4 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2mlpA17 LYS 4 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 2mlpA17 LYS 4 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.91 2mlpA17 LYS 4 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.85 2mlpA17 ALA 5 H 0.07 0.31 -0.32 -0.55 8.40 7.91 2mlpA17 ALA 5 HA 0.24 0.09 0.83 -0.75 4.34 4.76 2mlpA17 ALA 5 HB3 0.07 0.06 0.11 -0.04 1.41 1.62 2mlpA17 SER 6 H 0.04 0.25 0.10 -0.55 8.46 8.31 2mlpA17 SER 6 HA 0.03 0.16 0.69 -0.75 4.49 4.62 2mlpA17 SER 6 HB2 0.02 0.06 0.15 -0.04 3.95 4.14 2mlpA17 SER 6 HB3 0.02 0.01 0.14 -0.04 3.93 4.06 2mlpA17 GLU 7 H 0.07 -0.09 -0.74 -0.55 8.60 7.29 2mlpA17 GLU 7 HA 0.04 -0.04 0.32 -0.75 4.29 3.85 2mlpA17 GLU 7 HB2 0.02 0.01 -0.00 -0.04 2.09 2.07 2mlpA17 GLU 7 HB3 0.01 0.04 0.12 -0.04 1.99 2.13 2mlpA17 GLU 7 HG2 0.02 0.33 -0.23 -0.04 2.34 2.41 2mlpA17 GLU 7 HG3 0.02 -0.16 -0.44 -0.04 2.34 1.72 2mlpA17 PHE 8 H 0.18 -0.05 -0.30 -0.55 8.34 7.62 2mlpA17 PHE 8 HA 0.00 0.14 0.83 -0.75 4.62 4.83 2mlpA17 PHE 8 HB2 0.00 0.10 0.44 -0.04 3.15 3.66 2mlpA17 PHE 8 HB3 0.00 0.04 0.12 -0.04 3.06 3.18 2mlpA17 PHE 8 HD2 0.00 -0.04 0.11 -0.04 7.28 7.31 2mlpA17 PHE 8 HE2 0.00 -0.00 0.04 -0.04 7.38 7.37 2mlpA17 PHE 8 HZ 0.00 0.01 0.02 -0.04 7.32 7.32 2mlpA17 GLY 9 H 0.13 0.23 -0.10 -0.55 8.43 8.15 2mlpA17 GLY 9 HA2 0.10 0.11 0.60 -0.51 4.01 4.32 2mlpA17 GLY 9 HA3 0.06 0.11 0.23 -0.51 4.01 3.91 2mlpA17 VAL 10 H 0.05 0.08 -0.23 -0.55 8.24 7.59 2mlpA17 VAL 10 HA 0.02 0.07 0.46 -0.75 4.13 3.93 2mlpA17 VAL 10 HB 0.02 0.27 0.10 -0.04 2.12 2.46 2mlpA17 VAL 10 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2mlpA17 VAL 10 HG23 0.02 -0.01 0.08 -0.04 0.95 1.01 2mlpA17 VAL 11 H 0.05 0.05 -0.78 -0.55 8.24 7.02 2mlpA17 VAL 11 HA -0.04 0.08 0.39 -0.75 4.13 3.80 2mlpA17 VAL 11 HB -0.11 0.16 0.22 -0.04 2.12 2.35 2mlpA17 VAL 11 HG13 -0.23 -0.01 -0.05 -0.04 0.97 0.65 2mlpA17 VAL 11 HG23 -0.18 0.18 0.22 -0.04 0.95 1.12 2mlpA17 LEU 12 H 0.13 0.46 0.06 -0.55 8.37 8.48 2mlpA17 LEU 12 HA 0.06 0.03 0.60 -0.75 4.35 4.28 2mlpA17 LEU 12 HB2 0.08 0.05 0.06 -0.04 1.64 1.79 2mlpA17 LEU 12 HB3 0.07 -0.01 0.09 -0.04 1.64 1.75 2mlpA17 LEU 12 HG 0.28 0.28 0.22 -0.04 1.64 2.37 2mlpA17 LEU 12 HD13 0.09 -0.01 0.03 -0.04 0.93 1.01 2mlpA17 LEU 12 HD23 0.25 -0.03 0.01 -0.04 0.89 1.08 2mlpA17 SER 13 H 0.04 0.41 -0.33 -0.55 8.46 8.03 2mlpA17 SER 13 HA 0.02 0.05 0.74 -0.75 4.49 4.54 2mlpA17 SER 13 HB2 0.02 0.10 0.00 -0.04 3.95 4.02 2mlpA17 SER 13 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 2mlpA17 VAL 14 H 0.01 0.36 -0.13 -0.55 8.24 7.92 2mlpA17 VAL 14 HA -0.00 0.05 0.66 -0.75 4.13 4.08 2mlpA17 VAL 14 HB -0.02 0.19 0.35 -0.04 2.12 2.61 2mlpA17 VAL 14 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2mlpA17 VAL 14 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 2mlpA17 ASP 15 H 0.01 0.25 -0.23 -0.55 8.40 7.88 2mlpA17 ASP 15 HA 0.00 0.02 0.48 -0.75 4.63 4.38 2mlpA17 ASP 15 HB2 0.03 0.10 0.30 -0.04 2.71 3.09 2mlpA17 ASP 15 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 2mlpA17 ALA 16 H 0.01 0.39 -0.13 -0.55 8.40 8.13 2mlpA17 ALA 16 HA 0.01 0.03 0.64 -0.75 4.34 4.26 2mlpA17 ALA 16 HB3 0.01 0.11 0.11 -0.04 1.41 1.60 2mlpA17 LEU 17 H 0.00 0.26 -0.60 -0.55 8.37 7.48 2mlpA17 LEU 17 HA 0.00 -0.09 0.78 -0.75 4.35 4.29 2mlpA17 LEU 17 HB2 -0.00 0.24 0.21 -0.04 1.64 2.04 2mlpA17 LEU 17 HB3 -0.00 -0.05 0.17 -0.04 1.64 1.72 2mlpA17 LEU 17 HG 0.00 0.11 0.03 -0.04 1.64 1.73 2mlpA17 LEU 17 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2mlpA17 LEU 17 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2mlpA17 LYS 18 H 0.00 0.16 0.03 -0.55 8.42 8.06 2mlpA17 LYS 18 HA -0.00 0.09 0.69 -0.75 4.32 4.35 2mlpA17 LYS 18 HB2 0.00 0.17 0.26 -0.04 1.87 2.26 2mlpA17 LYS 18 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 2mlpA17 LYS 18 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.41 2mlpA17 LYS 18 HG3 -0.00 0.00 0.06 -0.04 1.46 1.47 2mlpA17 LYS 18 HD2 -0.00 -0.13 -0.12 -0.04 1.69 1.40 2mlpA17 LYS 18 HD3 -0.01 -0.14 -0.36 -0.04 1.68 1.13 2mlpA17 LYS 18 HE2 -0.01 0.04 -0.16 -0.04 2.99 2.82 2mlpA17 LYS 18 HE3 -0.02 -0.06 -0.14 -0.04 2.99 2.73 2mlpA17 LEU 19 H 0.00 0.27 -0.24 -0.55 8.37 7.86 2mlpA17 LEU 19 HA 0.00 0.01 0.63 -0.75 4.35 4.25 2mlpA17 LEU 19 HB2 0.00 0.48 0.20 -0.04 1.64 2.28 2mlpA17 LEU 19 HB3 0.00 -0.04 0.07 -0.04 1.64 1.64 2mlpA17 LEU 19 HG 0.01 0.09 0.09 -0.04 1.64 1.79 2mlpA17 LEU 19 HD13 0.01 -0.03 0.09 -0.04 0.93 0.95 2mlpA17 LEU 19 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 2mlpA17 SER 20 H 0.00 0.18 -0.09 -0.55 8.46 8.00 2mlpA17 SER 20 HA 0.00 0.02 0.46 -0.75 4.49 4.21 2mlpA17 SER 20 HB2 -0.00 -0.25 0.35 -0.04 3.95 4.00 2mlpA17 SER 20 HB3 -0.00 0.33 0.08 -0.04 3.93 4.30 2mlpA17 ARG 21 H -0.00 -0.02 -0.93 -0.55 8.46 6.96 2mlpA17 ARG 21 HA -0.00 0.06 0.40 -0.75 4.34 4.05 2mlpA17 ARG 21 HB2 -0.00 0.11 0.06 -0.04 1.90 2.02 2mlpA17 ARG 21 HB3 -0.00 -0.05 -0.00 -0.04 1.80 1.70 2mlpA17 ARG 21 HG2 -0.00 0.21 0.09 -0.04 1.67 1.93 2mlpA17 ARG 21 HG3 -0.00 -0.16 0.26 -0.04 1.67 1.73 2mlpA17 ARG 21 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2mlpA17 ARG 21 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2mlpA17 GLN 22 H 0.00 0.28 -0.05 -0.55 8.47 8.16 2mlpA17 GLN 22 HA 0.00 -0.03 0.32 -0.75 4.36 3.90 2mlpA17 GLN 22 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 2mlpA17 GLN 22 HB3 0.00 -0.06 0.01 -0.04 2.02 1.93 2mlpA17 GLN 22 HG2 0.00 -0.05 0.15 -0.04 2.40 2.46 2mlpA17 GLN 22 HG3 0.00 0.25 0.40 -0.04 2.39 3.00 2mlpA17 GLN 22 HE21 0.00 -0.07 -0.03 -0.04 6.97 6.84 2mlpA17 GLN 22 HE22 0.00 0.04 -0.15 -0.04 7.69 7.54 2mlpA17 SER 23 H 0.00 0.24 -0.24 -0.55 8.46 7.92 2mlpA17 SER 23 HA 0.00 -0.04 0.28 -0.75 4.49 3.98 2mlpA17 SER 23 HB2 0.00 0.02 -0.04 -0.04 3.95 3.90 2mlpA17 SER 23 HB3 0.00 0.11 0.06 -0.04 3.93 4.06 2mlpA17 PRO 24 HA 0.00 0.08 0.34 -0.51 4.44 4.36 2mlpA17 PRO 24 HB2 0.00 -0.02 0.14 -0.04 2.28 2.36 2mlpA17 PRO 24 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 2mlpA17 PRO 24 HG2 0.00 -0.00 0.04 -0.04 2.03 2.03 2mlpA17 PRO 24 HG3 0.00 0.04 -0.04 -0.04 2.03 1.99 2mlpA17 PRO 24 HD2 0.00 0.11 0.08 -0.04 3.68 3.83 2mlpA17 PRO 24 HD3 0.00 0.04 0.09 -0.04 3.65 3.74 2mlpA17 LEU 25 H 0.00 -0.00 0.10 -0.55 8.37 7.92 2mlpA17 LEU 25 HA 0.00 0.10 0.12 -0.75 4.35 3.81 2mlpA17 LEU 25 HB2 0.00 0.01 0.02 -0.04 1.64 1.63 2mlpA17 LEU 25 HB3 0.00 -0.07 0.11 -0.04 1.64 1.64 2mlpA17 LEU 25 HG 0.00 0.00 0.03 -0.04 1.64 1.64 2mlpA17 LEU 25 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 2mlpA17 LEU 25 HD23 0.00 -0.01 0.07 -0.04 0.89 0.91 2mlpA17 GLY 26 H 0.00 0.04 0.05 -0.55 8.43 7.98 2mlpA17 GLY 26 HA2 0.00 0.01 0.20 -0.51 4.01 3.70 2mlpA17 GLY 26 HA3 0.00 0.10 0.38 -0.51 4.01 3.97