============================================================================= 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 -3.800 7.793 -3.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2mlpA3 MET 1 HA 0.04 -0.02 0.14 -0.75 4.52 3.92 2mlpA3 MET 1 HB2 0.04 -0.02 0.05 -0.04 2.15 2.18 2mlpA3 MET 1 HB3 0.08 -0.19 0.14 -0.04 2.03 2.02 2mlpA3 MET 1 HG2 0.03 0.08 -0.02 -0.04 2.63 2.69 2mlpA3 MET 1 HG3 0.03 -0.00 -0.10 -0.04 2.56 2.45 2mlpA3 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 2mlpA3 GLU 2 H 0.18 0.08 0.03 -0.55 8.60 8.35 2mlpA3 GLU 2 HA 0.22 -0.02 0.17 -0.75 4.29 3.91 2mlpA3 GLU 2 HB2 0.04 0.22 -0.10 -0.04 2.09 2.21 2mlpA3 GLU 2 HB3 0.04 -0.31 0.31 -0.04 1.99 1.98 2mlpA3 GLU 2 HG2 -0.01 -0.13 0.02 -0.04 2.34 2.18 2mlpA3 GLU 2 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 2mlpA3 LEU 3 H 0.04 0.06 0.07 -0.55 8.37 8.00 2mlpA3 LEU 3 HA 0.03 -0.07 0.32 -0.75 4.35 3.88 2mlpA3 LEU 3 HB2 0.03 0.13 -0.41 -0.04 1.64 1.35 2mlpA3 LEU 3 HB3 0.03 0.02 0.27 -0.04 1.64 1.92 2mlpA3 LEU 3 HG 0.02 0.02 0.00 -0.04 1.64 1.63 2mlpA3 LEU 3 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 2mlpA3 LEU 3 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2mlpA3 LYS 4 H 0.05 -0.06 0.03 -0.55 8.42 7.89 2mlpA3 LYS 4 HA 0.05 -0.03 0.29 -0.75 4.32 3.87 2mlpA3 LYS 4 HB2 0.05 0.38 -0.09 -0.04 1.87 2.16 2mlpA3 LYS 4 HB3 0.05 -0.16 -0.01 -0.04 1.79 1.63 2mlpA3 LYS 4 HG2 0.02 -0.08 0.00 -0.04 1.46 1.37 2mlpA3 LYS 4 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 2mlpA3 LYS 4 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 2mlpA3 LYS 4 HD3 0.01 0.08 0.07 -0.04 1.68 1.80 2mlpA3 LYS 4 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 2mlpA3 LYS 4 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 2mlpA3 ALA 5 H 0.06 0.12 0.15 -0.55 8.40 8.17 2mlpA3 ALA 5 HA 0.19 0.15 0.82 -0.75 4.34 4.75 2mlpA3 ALA 5 HB3 -0.02 0.05 0.13 -0.04 1.41 1.54 2mlpA3 SER 6 H 0.04 0.13 0.09 -0.55 8.46 8.17 2mlpA3 SER 6 HA 0.04 0.17 0.67 -0.75 4.49 4.61 2mlpA3 SER 6 HB2 0.02 0.06 0.14 -0.04 3.95 4.13 2mlpA3 SER 6 HB3 0.02 -0.05 0.14 -0.04 3.93 4.00 2mlpA3 GLU 7 H 0.08 -0.11 -0.91 -0.55 8.60 7.11 2mlpA3 GLU 7 HA 0.03 -0.02 0.36 -0.75 4.29 3.91 2mlpA3 GLU 7 HB2 0.03 0.07 -0.00 -0.04 2.09 2.15 2mlpA3 GLU 7 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 2mlpA3 GLU 7 HG2 0.02 0.35 -0.29 -0.04 2.34 2.38 2mlpA3 GLU 7 HG3 0.03 -0.16 -0.39 -0.04 2.34 1.78 2mlpA3 PHE 8 H 0.19 0.01 -0.14 -0.55 8.34 7.84 2mlpA3 PHE 8 HA 0.00 0.18 0.76 -0.75 4.62 4.80 2mlpA3 PHE 8 HB2 0.00 -0.06 0.36 -0.04 3.15 3.41 2mlpA3 PHE 8 HB3 0.00 0.03 0.08 -0.04 3.06 3.13 2mlpA3 PHE 8 HD2 0.00 0.01 -0.02 -0.04 7.28 7.23 2mlpA3 PHE 8 HE2 0.00 -0.00 0.03 -0.04 7.38 7.37 2mlpA3 PHE 8 HZ 0.00 0.04 0.02 -0.04 7.32 7.34 2mlpA3 GLY 9 H 0.11 0.17 -0.11 -0.55 8.43 8.06 2mlpA3 GLY 9 HA2 0.05 0.12 0.66 -0.51 4.01 4.33 2mlpA3 GLY 9 HA3 0.05 0.11 0.25 -0.51 4.01 3.91 2mlpA3 VAL 10 H 0.02 0.07 -0.19 -0.55 8.24 7.59 2mlpA3 VAL 10 HA -0.01 0.07 0.48 -0.75 4.13 3.91 2mlpA3 VAL 10 HB -0.01 0.29 0.09 -0.04 2.12 2.44 2mlpA3 VAL 10 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2mlpA3 VAL 10 HG23 0.01 -0.02 0.07 -0.04 0.95 0.98 2mlpA3 VAL 11 H -0.08 0.00 -0.79 -0.55 8.24 6.82 2mlpA3 VAL 11 HA -0.12 0.11 0.40 -0.75 4.13 3.77 2mlpA3 VAL 11 HB -0.50 0.17 0.23 -0.04 2.12 1.98 2mlpA3 VAL 11 HG13 -0.32 -0.01 -0.07 -0.04 0.97 0.53 2mlpA3 VAL 11 HG23 -0.21 0.17 0.18 -0.04 0.95 1.05 2mlpA3 LEU 12 H -0.13 0.41 0.06 -0.55 8.37 8.16 2mlpA3 LEU 12 HA -0.08 0.05 0.47 -0.75 4.35 4.03 2mlpA3 LEU 12 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 2mlpA3 LEU 12 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.69 2mlpA3 LEU 12 HG -0.03 0.25 0.22 -0.04 1.64 2.05 2mlpA3 LEU 12 HD13 0.12 -0.01 0.04 -0.04 0.93 1.04 2mlpA3 LEU 12 HD23 -0.20 -0.04 -0.01 -0.04 0.89 0.60 2mlpA3 SER 13 H -0.03 0.41 -0.27 -0.55 8.46 8.03 2mlpA3 SER 13 HA -0.02 0.06 0.77 -0.75 4.49 4.55 2mlpA3 SER 13 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2mlpA3 SER 13 HB3 -0.02 0.21 0.07 -0.04 3.93 4.16 2mlpA3 VAL 14 H -0.05 0.32 -0.27 -0.55 8.24 7.70 2mlpA3 VAL 14 HA -0.03 0.06 0.69 -0.75 4.13 4.09 2mlpA3 VAL 14 HB -0.06 0.19 0.37 -0.04 2.12 2.58 2mlpA3 VAL 14 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.79 2mlpA3 VAL 14 HG23 -0.03 -0.00 0.08 -0.04 0.95 0.96 2mlpA3 ASP 15 H -0.05 0.21 -0.17 -0.55 8.40 7.84 2mlpA3 ASP 15 HA -0.03 0.06 0.62 -0.75 4.63 4.53 2mlpA3 ASP 15 HB2 -0.04 0.11 0.29 -0.04 2.71 3.03 2mlpA3 ASP 15 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 2mlpA3 ALA 16 H -0.02 0.40 -0.06 -0.55 8.40 8.18 2mlpA3 ALA 16 HA -0.01 0.03 0.60 -0.75 4.34 4.20 2mlpA3 ALA 16 HB3 -0.01 0.13 0.15 -0.04 1.41 1.64 2mlpA3 LEU 17 H -0.02 0.04 -0.92 -0.55 8.37 6.92 2mlpA3 LEU 17 HA -0.01 -0.04 0.76 -0.75 4.35 4.30 2mlpA3 LEU 17 HB2 -0.02 0.05 0.30 -0.04 1.64 1.93 2mlpA3 LEU 17 HB3 -0.02 -0.02 0.17 -0.04 1.64 1.73 2mlpA3 LEU 17 HG -0.01 -0.02 0.08 -0.04 1.64 1.65 2mlpA3 LEU 17 HD13 -0.01 0.16 -0.13 -0.04 0.93 0.91 2mlpA3 LEU 17 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2mlpA3 LYS 18 H -0.02 0.11 -0.08 -0.55 8.42 7.87 2mlpA3 LYS 18 HA -0.01 0.10 0.68 -0.75 4.32 4.33 2mlpA3 LYS 18 HB2 -0.02 0.17 0.26 -0.04 1.87 2.23 2mlpA3 LYS 18 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 2mlpA3 LYS 18 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 2mlpA3 LYS 18 HG3 -0.02 0.00 0.08 -0.04 1.46 1.48 2mlpA3 LYS 18 HD2 -0.02 -0.07 -0.15 -0.04 1.69 1.41 2mlpA3 LYS 18 HD3 -0.04 -0.20 -0.04 -0.04 1.68 1.37 2mlpA3 LYS 18 HE2 -0.03 0.02 -0.14 -0.04 2.99 2.80 2mlpA3 LYS 18 HE3 -0.04 -0.08 -0.23 -0.04 2.99 2.59 2mlpA3 LEU 19 H -0.01 0.28 -0.24 -0.55 8.37 7.85 2mlpA3 LEU 19 HA -0.01 -0.00 0.63 -0.75 4.35 4.22 2mlpA3 LEU 19 HB2 -0.01 0.50 0.19 -0.04 1.64 2.28 2mlpA3 LEU 19 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 2mlpA3 LEU 19 HG -0.01 0.09 0.09 -0.04 1.64 1.77 2mlpA3 LEU 19 HD13 -0.01 -0.03 0.09 -0.04 0.93 0.94 2mlpA3 LEU 19 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2mlpA3 SER 20 H -0.01 0.09 -0.16 -0.55 8.46 7.84 2mlpA3 SER 20 HA -0.01 0.01 0.48 -0.75 4.49 4.22 2mlpA3 SER 20 HB2 -0.01 -0.24 0.35 -0.04 3.95 4.02 2mlpA3 SER 20 HB3 -0.01 0.08 -0.04 -0.04 3.93 3.91 2mlpA3 ARG 21 H -0.01 -0.06 -1.01 -0.55 8.46 6.82 2mlpA3 ARG 21 HA -0.01 0.09 0.26 -0.75 4.34 3.92 2mlpA3 ARG 21 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 2mlpA3 ARG 21 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 2mlpA3 ARG 21 HG2 -0.01 0.08 0.01 -0.04 1.67 1.71 2mlpA3 ARG 21 HG3 -0.01 -0.16 0.28 -0.04 1.67 1.74 2mlpA3 ARG 21 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2mlpA3 ARG 21 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2mlpA3 GLN 22 H -0.01 0.32 0.04 -0.55 8.47 8.28 2mlpA3 GLN 22 HA -0.00 -0.02 0.45 -0.75 4.36 4.03 2mlpA3 GLN 22 HB2 -0.00 -0.10 0.20 -0.04 2.15 2.20 2mlpA3 GLN 22 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.98 2mlpA3 GLN 22 HG2 -0.01 -0.06 0.12 -0.04 2.40 2.42 2mlpA3 GLN 22 HG3 -0.01 0.64 0.38 -0.04 2.39 3.37 2mlpA3 GLN 22 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 2mlpA3 GLN 22 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 2mlpA3 SER 23 H -0.00 0.09 -0.08 -0.55 8.46 7.92 2mlpA3 SER 23 HA -0.00 -0.10 0.33 -0.75 4.49 3.96 2mlpA3 SER 23 HB2 -0.00 0.10 0.02 -0.04 3.95 4.03 2mlpA3 SER 23 HB3 -0.00 0.17 -0.22 -0.04 3.93 3.84 2mlpA3 PRO 24 HA -0.00 0.18 0.41 -0.51 4.44 4.52 2mlpA3 PRO 24 HB2 -0.00 -0.09 0.15 -0.04 2.28 2.30 2mlpA3 PRO 24 HB3 -0.00 0.03 0.16 -0.04 2.02 2.16 2mlpA3 PRO 24 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.03 2mlpA3 PRO 24 HG3 -0.00 0.10 -0.01 -0.04 2.03 2.07 2mlpA3 PRO 24 HD2 -0.00 0.05 0.10 -0.04 3.68 3.78 2mlpA3 PRO 24 HD3 -0.00 0.05 0.09 -0.04 3.65 3.75 2mlpA3 LEU 25 H -0.00 0.09 0.08 -0.55 8.37 7.99 2mlpA3 LEU 25 HA -0.00 0.16 0.14 -0.75 4.35 3.89 2mlpA3 LEU 25 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 2mlpA3 LEU 25 HB3 -0.00 0.02 0.18 -0.04 1.64 1.80 2mlpA3 LEU 25 HG -0.00 0.00 0.05 -0.04 1.64 1.65 2mlpA3 LEU 25 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 2mlpA3 LEU 25 HD23 -0.00 -0.04 0.09 -0.04 0.89 0.90 2mlpA3 GLY 26 H -0.00 0.24 -0.58 -0.55 8.43 7.54 2mlpA3 GLY 26 HA2 -0.00 0.00 0.17 -0.51 4.01 3.67 2mlpA3 GLY 26 HA3 -0.00 0.08 0.09 -0.51 4.01 3.66