============================================================================= 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. TYR 34 0.840 21.315 2.171 -9.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmyA4 MET 1 HA 0.00 -0.03 0.14 -0.75 4.52 3.87 2rmyA4 MET 1 HB2 0.00 -0.18 0.02 -0.04 2.15 1.95 2rmyA4 MET 1 HB3 0.00 0.02 0.04 -0.04 2.03 2.05 2rmyA4 MET 1 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.55 2rmyA4 MET 1 HG3 0.00 0.03 0.01 -0.04 2.56 2.56 2rmyA4 MET 1 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2rmyA4 ALA 2 H 0.00 0.06 -0.07 -0.55 8.40 7.84 2rmyA4 ALA 2 HA 0.00 0.14 0.50 -0.75 4.34 4.23 2rmyA4 ALA 2 HB3 0.00 0.04 0.02 -0.04 1.41 1.44 2rmyA4 GLU 3 H 0.00 0.30 0.03 -0.55 8.60 8.38 2rmyA4 GLU 3 HA 0.00 0.06 0.52 -0.75 4.29 4.12 2rmyA4 GLU 3 HB2 0.00 0.06 -0.06 -0.04 2.09 2.04 2rmyA4 GLU 3 HB3 0.00 -0.38 0.24 -0.04 1.99 1.82 2rmyA4 GLU 3 HG2 0.00 0.24 -0.25 -0.04 2.34 2.29 2rmyA4 GLU 3 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 2rmyA4 MET 4 H 0.00 0.10 0.15 -0.55 8.47 8.17 2rmyA4 MET 4 HA 0.00 -0.03 0.40 -0.75 4.52 4.14 2rmyA4 MET 4 HB2 0.00 0.21 0.02 -0.04 2.15 2.34 2rmyA4 MET 4 HB3 0.00 0.05 0.19 -0.04 2.03 2.22 2rmyA4 MET 4 HG2 0.00 0.01 0.06 -0.04 2.63 2.65 2rmyA4 MET 4 HG3 0.00 -0.11 -0.12 -0.04 2.56 2.29 2rmyA4 MET 4 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 2rmyA4 GLY 5 H 0.00 -0.18 0.03 -0.55 8.43 7.73 2rmyA4 GLY 5 HA2 0.00 0.24 0.49 -0.51 4.01 4.23 2rmyA4 GLY 5 HA3 0.00 0.15 0.26 -0.51 4.01 3.91 2rmyA4 SER 6 H 0.00 0.06 0.13 -0.55 8.46 8.10 2rmyA4 SER 6 HA 0.00 -0.03 0.31 -0.75 4.49 4.03 2rmyA4 SER 6 HB2 0.00 0.24 -0.07 -0.04 3.95 4.07 2rmyA4 SER 6 HB3 0.00 0.01 0.18 -0.04 3.93 4.08 2rmyA4 LYS 7 H 0.00 -0.15 -0.66 -0.55 8.42 7.06 2rmyA4 LYS 7 HA 0.00 0.26 0.65 -0.75 4.32 4.47 2rmyA4 LYS 7 HB2 0.00 -0.17 0.07 -0.04 1.87 1.73 2rmyA4 LYS 7 HB3 0.00 0.09 -0.02 -0.04 1.79 1.82 2rmyA4 LYS 7 HG2 0.00 0.23 -0.08 -0.04 1.46 1.57 2rmyA4 LYS 7 HG3 0.00 0.05 -0.04 -0.04 1.46 1.43 2rmyA4 LYS 7 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2rmyA4 LYS 7 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2rmyA4 LYS 7 HE2 0.00 0.06 -0.00 -0.04 2.99 3.01 2rmyA4 LYS 7 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2rmyA4 GLY 8 H 0.00 0.09 0.08 -0.55 8.43 8.05 2rmyA4 GLY 8 HA2 0.00 0.19 0.40 -0.51 4.01 4.09 2rmyA4 GLY 8 HA3 0.00 0.12 0.30 -0.51 4.01 3.91 2rmyA4 VAL 9 H 0.00 -0.07 -0.17 -0.55 8.24 7.45 2rmyA4 VAL 9 HA 0.00 0.18 0.42 -0.75 4.13 3.98 2rmyA4 VAL 9 HB 0.00 0.12 0.05 -0.04 2.12 2.24 2rmyA4 VAL 9 HG13 0.00 -0.00 0.04 -0.04 0.97 0.97 2rmyA4 VAL 9 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.81 2rmyA4 THR 10 H 0.00 -0.00 -0.62 -0.55 8.28 7.11 2rmyA4 THR 10 HA 0.00 0.19 0.77 -0.75 4.39 4.60 2rmyA4 THR 10 HB 0.00 0.29 0.21 -0.04 4.32 4.78 2rmyA4 THR 10 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 2rmyA4 ALA 11 H 0.00 0.49 0.09 -0.55 8.40 8.44 2rmyA4 ALA 11 HA 0.00 0.01 0.39 -0.75 4.34 3.99 2rmyA4 ALA 11 HB3 0.00 0.03 0.15 -0.04 1.41 1.56 2rmyA4 GLY 12 H 0.00 0.04 -1.31 -0.55 8.43 6.62 2rmyA4 GLY 12 HA2 0.00 0.06 0.45 -0.51 4.01 4.01 2rmyA4 GLY 12 HA3 0.00 0.15 0.23 -0.51 4.01 3.88 2rmyA4 LYS 13 H 0.00 0.39 -0.02 -0.55 8.42 8.23 2rmyA4 LYS 13 HA 0.00 0.09 0.47 -0.75 4.32 4.13 2rmyA4 LYS 13 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 2rmyA4 LYS 13 HB3 0.00 0.03 0.13 -0.04 1.79 1.91 2rmyA4 LYS 13 HG2 0.00 0.03 0.11 -0.04 1.46 1.56 2rmyA4 LYS 13 HG3 0.00 0.03 0.18 -0.04 1.46 1.64 2rmyA4 LYS 13 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2rmyA4 LYS 13 HD3 0.00 -0.03 -0.32 -0.04 1.68 1.29 2rmyA4 LYS 13 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2rmyA4 LYS 13 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2rmyA4 ILE 14 H 0.00 0.20 -0.29 -0.55 8.25 7.61 2rmyA4 ILE 14 HA 0.00 0.07 0.45 -0.75 4.18 3.95 2rmyA4 ILE 14 HB 0.00 0.09 0.08 -0.04 1.89 2.02 2rmyA4 ILE 14 HG12 0.00 0.03 0.01 -0.04 1.49 1.48 2rmyA4 ILE 14 HG13 0.00 -0.00 -0.01 -0.04 1.21 1.16 2rmyA4 ILE 14 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 2rmyA4 ILE 14 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.79 2rmyA4 ALA 15 H 0.00 0.44 -0.28 -0.55 8.40 8.01 2rmyA4 ALA 15 HA 0.00 0.01 0.41 -0.75 4.34 4.01 2rmyA4 ALA 15 HB3 0.00 0.07 0.13 -0.04 1.41 1.58 2rmyA4 SER 16 H 0.00 0.37 -0.24 -0.55 8.46 8.04 2rmyA4 SER 16 HA 0.00 0.03 0.46 -0.75 4.49 4.24 2rmyA4 SER 16 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 2rmyA4 SER 16 HB3 0.00 0.16 0.12 -0.04 3.93 4.17 2rmyA4 ASN 17 H 0.00 0.29 -0.38 -0.55 8.53 7.89 2rmyA4 ASN 17 HA 0.00 0.03 0.45 -0.75 4.76 4.49 2rmyA4 ASN 17 HB2 0.00 0.11 0.26 -0.04 2.88 3.21 2rmyA4 ASN 17 HB3 0.00 -0.04 0.01 -0.04 2.79 2.73 2rmyA4 ASN 17 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.96 2rmyA4 ASN 17 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2rmyA4 VAL 18 H 0.00 0.70 0.02 -0.55 8.24 8.41 2rmyA4 VAL 18 HA 0.00 0.04 0.49 -0.75 4.13 3.90 2rmyA4 VAL 18 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 2rmyA4 VAL 18 HG13 0.00 0.04 0.03 -0.04 0.97 1.00 2rmyA4 VAL 18 HG23 0.00 0.03 0.08 -0.04 0.95 1.01 2rmyA4 GLN 19 H 0.00 0.47 -0.29 -0.55 8.47 8.10 2rmyA4 GLN 19 HA 0.00 0.01 0.39 -0.75 4.36 4.02 2rmyA4 GLN 19 HB2 0.00 0.22 0.21 -0.04 2.15 2.54 2rmyA4 GLN 19 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 2rmyA4 GLN 19 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 2rmyA4 GLN 19 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 2rmyA4 GLN 19 HE21 0.00 0.02 -0.06 -0.04 6.97 6.90 2rmyA4 GLN 19 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.56 2rmyA4 LYS 20 H 0.00 0.47 -0.14 -0.55 8.42 8.19 2rmyA4 LYS 20 HA 0.00 0.03 0.47 -0.75 4.32 4.06 2rmyA4 LYS 20 HB2 0.00 -0.03 0.09 -0.04 1.87 1.88 2rmyA4 LYS 20 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 2rmyA4 LYS 20 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 2rmyA4 LYS 20 HG3 0.00 0.18 0.21 -0.04 1.46 1.81 2rmyA4 LYS 20 HD2 0.00 0.19 0.08 -0.04 1.69 1.92 2rmyA4 LYS 20 HD3 0.00 -0.01 -0.55 -0.04 1.68 1.08 2rmyA4 LYS 20 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 2rmyA4 LYS 20 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 2rmyA4 LYS 21 H 0.00 0.31 -0.48 -0.55 8.42 7.70 2rmyA4 LYS 21 HA 0.00 0.05 0.55 -0.75 4.32 4.17 2rmyA4 LYS 21 HB2 0.00 0.21 0.22 -0.04 1.87 2.26 2rmyA4 LYS 21 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 2rmyA4 LYS 21 HG2 0.00 -0.05 0.05 -0.04 1.46 1.43 2rmyA4 LYS 21 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 2rmyA4 LYS 21 HD2 0.00 0.03 -0.10 -0.04 1.69 1.58 2rmyA4 LYS 21 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2rmyA4 LYS 21 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 2rmyA4 LYS 21 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2rmyA4 LEU 22 H 0.00 0.47 -0.19 -0.55 8.37 8.11 2rmyA4 LEU 22 HA 0.00 0.07 0.64 -0.75 4.35 4.31 2rmyA4 LEU 22 HB2 0.00 0.15 0.12 -0.04 1.64 1.88 2rmyA4 LEU 22 HB3 0.00 -0.07 0.12 -0.04 1.64 1.65 2rmyA4 LEU 22 HG 0.00 0.29 0.08 -0.04 1.64 1.97 2rmyA4 LEU 22 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2rmyA4 LEU 22 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2rmyA4 THR 23 H 0.00 0.29 -0.35 -0.55 8.28 7.67 2rmyA4 THR 23 HA 0.00 0.04 0.47 -0.75 4.39 4.15 2rmyA4 THR 23 HB 0.00 0.06 0.19 -0.04 4.32 4.53 2rmyA4 THR 23 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 2rmyA4 ARG 24 H 0.00 0.31 -0.39 -0.55 8.46 7.83 2rmyA4 ARG 24 HA 0.00 0.06 0.45 -0.75 4.34 4.10 2rmyA4 ARG 24 HB2 0.00 0.14 0.08 -0.04 1.90 2.08 2rmyA4 ARG 24 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 2rmyA4 ARG 24 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 2rmyA4 ARG 24 HG3 0.00 0.15 0.13 -0.04 1.67 1.91 2rmyA4 ARG 24 HD2 0.00 0.05 0.09 -0.04 3.22 3.32 2rmyA4 ARG 24 HD3 0.00 -0.04 0.03 -0.04 3.22 3.18 2rmyA4 ALA 25 H 0.01 0.21 -0.38 -0.55 8.40 7.69 2rmyA4 ALA 25 HA 0.01 0.04 0.42 -0.75 4.34 4.05 2rmyA4 ALA 25 HB3 0.01 0.07 0.13 -0.04 1.41 1.58 2rmyA4 GLN 26 H 0.01 0.37 -0.28 -0.55 8.47 8.02 2rmyA4 GLN 26 HA 0.02 0.02 0.43 -0.75 4.36 4.08 2rmyA4 GLN 26 HB2 0.01 0.23 0.19 -0.04 2.15 2.54 2rmyA4 GLN 26 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 2rmyA4 GLN 26 HG2 0.01 -0.04 0.04 -0.04 2.40 2.38 2rmyA4 GLN 26 HG3 0.01 0.13 0.08 -0.04 2.39 2.56 2rmyA4 GLN 26 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 2rmyA4 GLN 26 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2rmyA4 GLU 27 H 0.01 0.40 -0.16 -0.55 8.60 8.31 2rmyA4 GLU 27 HA 0.01 0.04 0.50 -0.75 4.29 4.09 2rmyA4 GLU 27 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 2rmyA4 GLU 27 HB3 -0.00 -0.03 0.08 -0.04 1.99 2.00 2rmyA4 GLU 27 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 2rmyA4 GLU 27 HG3 0.00 0.22 0.13 -0.04 2.34 2.66 2rmyA4 LYS 28 H 0.01 0.38 -0.36 -0.55 8.42 7.90 2rmyA4 LYS 28 HA 0.02 0.05 0.48 -0.75 4.32 4.11 2rmyA4 LYS 28 HB2 0.01 0.11 0.12 -0.04 1.87 2.06 2rmyA4 LYS 28 HB3 0.01 0.07 0.13 -0.04 1.79 1.97 2rmyA4 LYS 28 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2rmyA4 LYS 28 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 2rmyA4 LYS 28 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2rmyA4 LYS 28 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2rmyA4 LYS 28 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2rmyA4 LYS 28 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2rmyA4 VAL 29 H 0.03 0.61 -0.02 -0.55 8.24 8.31 2rmyA4 VAL 29 HA 0.02 0.03 0.41 -0.75 4.13 3.84 2rmyA4 VAL 29 HB 0.02 -0.06 0.06 -0.04 2.12 2.11 2rmyA4 VAL 29 HG13 0.02 0.05 0.06 -0.04 0.97 1.06 2rmyA4 VAL 29 HG23 0.04 0.01 0.11 -0.04 0.95 1.07 2rmyA4 LEU 30 H 0.06 0.33 -0.48 -0.55 8.37 7.73 2rmyA4 LEU 30 HA 0.25 -0.04 0.42 -0.75 4.35 4.23 2rmyA4 LEU 30 HB2 0.06 0.24 0.07 -0.04 1.64 1.97 2rmyA4 LEU 30 HB3 0.16 -0.07 0.07 -0.04 1.64 1.76 2rmyA4 LEU 30 HG 0.07 0.30 0.17 -0.04 1.64 2.14 2rmyA4 LEU 30 HD13 -0.03 -0.02 0.06 -0.04 0.93 0.90 2rmyA4 LEU 30 HD23 0.16 -0.04 0.02 -0.04 0.89 1.00 2rmyA4 GLN 31 H 0.06 0.35 -0.41 -0.55 8.47 7.93 2rmyA4 GLN 31 HA 0.07 0.14 0.35 -0.75 4.36 4.18 2rmyA4 GLN 31 HB2 0.03 0.20 0.13 -0.04 2.15 2.47 2rmyA4 GLN 31 HB3 0.03 -0.06 0.04 -0.04 2.02 1.99 2rmyA4 GLN 31 HG2 0.03 -0.03 0.04 -0.04 2.40 2.39 2rmyA4 GLN 31 HG3 0.03 0.12 0.14 -0.04 2.39 2.64 2rmyA4 GLN 31 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.88 2rmyA4 GLN 31 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2rmyA4 LYS 32 H 0.04 0.27 -0.46 -0.55 8.42 7.72 2rmyA4 LYS 32 HA 0.01 0.04 0.47 -0.75 4.32 4.09 2rmyA4 LYS 32 HB2 0.01 0.14 0.17 -0.04 1.87 2.14 2rmyA4 LYS 32 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.72 2rmyA4 LYS 32 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 2rmyA4 LYS 32 HG3 0.02 0.08 0.07 -0.04 1.46 1.59 2rmyA4 LYS 32 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 2rmyA4 LYS 32 HD3 0.01 -0.01 0.07 -0.04 1.68 1.71 2rmyA4 LYS 32 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2rmyA4 LYS 32 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2rmyA4 LEU 33 H 0.01 0.26 -0.08 -0.55 8.37 8.01 2rmyA4 LEU 33 HA -0.09 0.06 0.58 -0.75 4.35 4.15 2rmyA4 LEU 33 HB2 -0.41 -0.08 0.18 -0.04 1.64 1.29 2rmyA4 LEU 33 HB3 -0.28 -0.04 0.05 -0.04 1.64 1.32 2rmyA4 LEU 33 HG -0.03 0.21 0.09 -0.04 1.64 1.88 2rmyA4 LEU 33 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.78 2rmyA4 LEU 33 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.70 2rmyA4 TYR 34 H -0.01 0.29 0.11 -0.55 8.29 8.13 2rmyA4 TYR 34 HA 0.00 0.03 0.25 -0.75 4.56 4.08 2rmyA4 TYR 34 HB2 0.00 0.13 0.05 -0.04 3.06 3.20 2rmyA4 TYR 34 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 2rmyA4 TYR 34 HD2 0.00 0.04 0.10 -0.04 7.15 7.24 2rmyA4 TYR 34 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80