============================================================================= 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 7 0.840 23.185 6.473 27.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dcdA1 ALA 1 HA 0.08 -0.08 0.18 -0.75 4.34 3.77 1dcdA1 ALA 1 HB3 -0.02 -0.04 -0.02 -0.04 1.41 1.29 1dcdA1 ASN 2 H 0.11 0.06 0.08 -0.55 8.53 8.23 1dcdA1 ASN 2 HA 0.03 0.16 0.73 -0.75 4.76 4.93 1dcdA1 ASN 2 HB2 0.05 -0.04 0.00 -0.04 2.88 2.85 1dcdA1 ASN 2 HB3 0.03 0.07 0.01 -0.04 2.79 2.85 1dcdA1 ASN 2 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 1dcdA1 ASN 2 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1dcdA1 GLU 3 H 0.02 0.11 0.12 -0.55 8.60 8.31 1dcdA1 GLU 3 HA 0.03 0.12 0.25 -0.75 4.29 3.93 1dcdA1 GLU 3 HB2 0.01 -0.06 0.17 -0.04 2.09 2.17 1dcdA1 GLU 3 HB3 0.01 0.02 -0.05 -0.04 1.99 1.93 1dcdA1 GLU 3 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 1dcdA1 GLU 3 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 1dcdA1 GLY 4 H 0.03 0.66 0.31 -0.55 8.43 8.88 1dcdA1 GLY 4 HA2 0.02 -0.01 0.34 -0.51 4.01 3.86 1dcdA1 GLY 4 HA3 0.02 0.09 0.55 -0.51 4.01 4.16 1dcdA1 ASP 5 H 0.06 0.41 -0.26 -0.55 8.40 8.06 1dcdA1 ASP 5 HA 0.01 0.08 0.61 -0.75 4.63 4.57 1dcdA1 ASP 5 HB2 0.17 0.30 0.14 -0.04 2.71 3.28 1dcdA1 ASP 5 HB3 0.19 -0.04 -0.06 -0.04 2.70 2.75 1dcdA1 VAL 6 H -0.08 0.14 0.22 -0.55 8.24 7.98 1dcdA1 VAL 6 HA 0.07 0.32 1.11 -0.75 4.13 4.88 1dcdA1 VAL 6 HB -0.05 -0.09 0.16 -0.04 2.12 2.10 1dcdA1 VAL 6 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 1dcdA1 VAL 6 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1dcdA1 TYR 7 H 0.17 0.71 0.33 -0.55 8.29 8.95 1dcdA1 TYR 7 HA 0.00 0.29 1.01 -0.75 4.56 5.10 1dcdA1 TYR 7 HB2 0.00 -0.03 -0.06 -0.04 3.06 2.93 1dcdA1 TYR 7 HB3 0.00 -0.03 -0.22 -0.04 2.98 2.69 1dcdA1 TYR 7 HD2 0.00 -0.00 -0.55 -0.04 7.15 6.56 1dcdA1 TYR 7 HE2 0.00 0.02 -0.12 -0.04 6.85 6.71 1dcdA1 LYS 8 H 0.06 0.56 0.28 -0.55 8.42 8.77 1dcdA1 LYS 8 HA 0.05 0.38 1.08 -0.75 4.32 5.07 1dcdA1 LYS 8 HB2 0.01 -0.00 -0.13 -0.04 1.87 1.71 1dcdA1 LYS 8 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 1dcdA1 LYS 8 HG2 0.01 -0.07 -0.44 -0.04 1.46 0.92 1dcdA1 LYS 8 HG3 0.02 0.07 -0.16 -0.04 1.46 1.35 1dcdA1 LYS 8 HD2 0.00 0.01 -0.10 -0.04 1.69 1.56 1dcdA1 LYS 8 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.50 1dcdA1 LYS 8 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 1dcdA1 LYS 8 HE3 0.01 0.00 -0.03 -0.04 2.99 2.92 1dcdA1 CYS 9 H 0.03 0.67 0.19 -0.55 8.50 8.84 1dcdA1 CYS 9 HA 0.03 0.15 0.79 -0.75 4.58 4.81 1dcdA1 CYS 9 HB2 0.02 0.09 0.03 -0.04 2.97 3.08 1dcdA1 CYS 9 HB3 0.02 -0.11 0.20 -0.04 2.97 3.04 1dcdA1 GLU 10 H 0.02 0.26 0.15 -0.55 8.60 8.48 1dcdA1 GLU 10 HA 0.01 0.18 0.56 -0.75 4.29 4.29 1dcdA1 GLU 10 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1dcdA1 GLU 10 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1dcdA1 GLU 10 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1dcdA1 GLU 10 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.18 1dcdA1 LEU 11 H 0.01 -0.09 -0.30 -0.55 8.37 7.45 1dcdA1 LEU 11 HA 0.01 0.27 0.82 -0.75 4.35 4.69 1dcdA1 LEU 11 HB2 0.01 -0.09 0.05 -0.04 1.64 1.57 1dcdA1 LEU 11 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 1dcdA1 LEU 11 HG 0.01 -0.10 -0.05 -0.04 1.64 1.46 1dcdA1 LEU 11 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1dcdA1 LEU 11 HD23 0.01 0.04 -0.07 -0.04 0.89 0.82 1dcdA1 CYS 12 H 0.01 -0.10 -0.04 -0.55 8.50 7.83 1dcdA1 CYS 12 HA 0.01 0.33 0.94 -0.75 4.58 5.10 1dcdA1 CYS 12 HB2 0.01 0.08 0.11 -0.04 2.97 3.13 1dcdA1 CYS 12 HB3 0.01 -0.02 -0.06 -0.04 2.97 2.86 1dcdA1 GLY 13 H 0.01 0.24 -0.05 -0.55 8.43 8.08 1dcdA1 GLY 13 HA2 0.01 0.13 0.29 -0.51 4.01 3.93 1dcdA1 GLY 13 HA3 0.01 0.11 0.38 -0.51 4.01 4.00 1dcdA1 GLN 14 H 0.01 -0.11 -0.29 -0.55 8.47 7.54 1dcdA1 GLN 14 HA 0.01 0.11 0.45 -0.75 4.36 4.18 1dcdA1 GLN 14 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 1dcdA1 GLN 14 HB3 0.02 -0.13 0.07 -0.04 2.02 1.93 1dcdA1 GLN 14 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.18 1dcdA1 GLN 14 HG3 0.01 0.06 0.03 -0.04 2.39 2.45 1dcdA1 GLN 14 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 1dcdA1 GLN 14 HE22 0.01 -0.09 -0.01 -0.04 7.69 7.56 1dcdA1 VAL 15 H 0.02 0.21 0.24 -0.55 8.24 8.16 1dcdA1 VAL 15 HA 0.04 0.29 1.08 -0.75 4.13 4.78 1dcdA1 VAL 15 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 1dcdA1 VAL 15 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1dcdA1 VAL 15 HG23 0.01 0.07 -0.10 -0.04 0.95 0.89 1dcdA1 VAL 16 H 0.07 0.75 0.35 -0.55 8.24 8.86 1dcdA1 VAL 16 HA 0.03 0.20 0.99 -0.75 4.13 4.60 1dcdA1 VAL 16 HB 0.03 0.04 0.03 -0.04 2.12 2.17 1dcdA1 VAL 16 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.73 1dcdA1 VAL 16 HG23 0.07 0.01 -0.16 -0.04 0.95 0.82 1dcdA1 LYS 17 H 0.03 0.20 0.17 -0.55 8.42 8.26 1dcdA1 LYS 17 HA 0.07 0.33 1.06 -0.75 4.32 5.03 1dcdA1 LYS 17 HB2 0.03 -0.04 -0.06 -0.04 1.87 1.76 1dcdA1 LYS 17 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.72 1dcdA1 LYS 17 HG2 0.04 0.11 -0.16 -0.04 1.46 1.40 1dcdA1 LYS 17 HG3 0.02 -0.01 -0.13 -0.04 1.46 1.30 1dcdA1 LYS 17 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.52 1dcdA1 LYS 17 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.57 1dcdA1 LYS 17 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1dcdA1 LYS 17 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 1dcdA1 VAL 18 H 0.09 0.76 0.19 -0.55 8.24 8.73 1dcdA1 VAL 18 HA 0.02 0.05 0.54 -0.75 4.13 3.99 1dcdA1 VAL 18 HB 0.06 0.04 0.05 -0.04 2.12 2.23 1dcdA1 VAL 18 HG13 0.01 -0.01 -0.46 -0.04 0.97 0.47 1dcdA1 VAL 18 HG23 0.09 0.03 -0.14 -0.04 0.95 0.89 1dcdA1 LEU 19 H 0.01 0.15 0.21 -0.55 8.37 8.20 1dcdA1 LEU 19 HA 0.01 0.13 0.74 -0.75 4.35 4.48 1dcdA1 LEU 19 HB2 0.00 -0.03 0.15 -0.04 1.64 1.73 1dcdA1 LEU 19 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 1dcdA1 LEU 19 HG 0.01 0.05 0.05 -0.04 1.64 1.71 1dcdA1 LEU 19 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 1dcdA1 LEU 19 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1dcdA1 GLU 20 H 0.00 0.13 0.06 -0.55 8.60 8.25 1dcdA1 GLU 20 HA 0.00 0.16 0.88 -0.75 4.29 4.58 1dcdA1 GLU 20 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 1dcdA1 GLU 20 HB3 -0.00 0.09 -0.03 -0.04 1.99 2.01 1dcdA1 GLU 20 HG2 0.00 -0.10 -0.36 -0.04 2.34 1.85 1dcdA1 GLU 20 HG3 0.00 0.00 -0.05 -0.04 2.34 2.25 1dcdA1 GLU 21 H 0.00 0.10 0.10 -0.55 8.60 8.26 1dcdA1 GLU 21 HA -0.00 0.12 0.48 -0.75 4.29 4.13 1dcdA1 GLU 21 HB2 0.01 0.24 0.25 -0.04 2.09 2.55 1dcdA1 GLU 21 HB3 0.01 -0.16 0.17 -0.04 1.99 1.97 1dcdA1 GLU 21 HG2 0.00 -0.11 -0.15 -0.04 2.34 2.04 1dcdA1 GLU 21 HG3 0.00 0.24 -0.11 -0.04 2.34 2.43 1dcdA1 GLY 22 H -0.02 0.38 0.27 -0.55 8.43 8.52 1dcdA1 GLY 22 HA2 -0.01 0.10 0.65 -0.51 4.01 4.23 1dcdA1 GLY 22 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.78 1dcdA1 GLY 23 H -0.01 0.08 0.15 -0.55 8.43 8.10 1dcdA1 GLY 23 HA2 -0.01 0.24 0.71 -0.51 4.01 4.44 1dcdA1 GLY 23 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.78 1dcdA1 GLY 24 H -0.03 -0.04 -0.11 -0.55 8.43 7.71 1dcdA1 GLY 24 HA2 -0.03 0.06 0.44 -0.51 4.01 3.98 1dcdA1 GLY 24 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 1dcdA1 THR 25 H -0.03 0.10 0.13 -0.55 8.28 7.92 1dcdA1 THR 25 HA -0.08 0.16 0.73 -0.75 4.39 4.44 1dcdA1 THR 25 HB -0.03 -0.06 0.12 -0.04 4.32 4.31 1dcdA1 THR 25 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.05 1dcdA1 LEU 26 H -0.22 0.18 0.09 -0.55 8.37 7.87 1dcdA1 LEU 26 HA -0.10 0.06 0.47 -0.75 4.35 4.03 1dcdA1 LEU 26 HB2 -0.38 -0.02 0.05 -0.04 1.64 1.24 1dcdA1 LEU 26 HB3 -0.14 0.01 -0.08 -0.04 1.64 1.38 1dcdA1 LEU 26 HG -0.26 0.09 -0.07 -0.04 1.64 1.36 1dcdA1 LEU 26 HD13 -0.45 -0.00 -0.12 -0.04 0.93 0.31 1dcdA1 LEU 26 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.67 1dcdA1 VAL 27 H -0.04 0.21 0.19 -0.55 8.24 8.05 1dcdA1 VAL 27 HA -0.01 0.25 0.82 -0.75 4.13 4.44 1dcdA1 VAL 27 HB -0.02 -0.01 0.00 -0.04 2.12 2.05 1dcdA1 VAL 27 HG13 -0.01 -0.02 -0.34 -0.04 0.97 0.56 1dcdA1 VAL 27 HG23 -0.02 0.03 -0.40 -0.04 0.95 0.53 1dcdA1 CYS 28 H 0.00 0.84 0.21 -0.55 8.50 9.01 1dcdA1 CYS 28 HA -0.00 0.10 0.56 -0.75 4.58 4.49 1dcdA1 CYS 28 HB2 0.01 0.09 -0.20 -0.04 2.97 2.83 1dcdA1 CYS 28 HB3 0.01 -0.04 -0.01 -0.04 2.97 2.89 1dcdA1 CYS 29 H 0.00 0.21 0.12 -0.55 8.50 8.28 1dcdA1 CYS 29 HA 0.00 0.08 0.32 -0.75 4.58 4.23 1dcdA1 CYS 29 HB2 0.01 0.09 0.03 -0.04 2.97 3.05 1dcdA1 CYS 29 HB3 0.00 0.07 0.22 -0.04 2.97 3.23 1dcdA1 GLY 30 H -0.00 0.01 -0.40 -0.55 8.43 7.49 1dcdA1 GLY 30 HA2 -0.00 0.00 0.15 -0.51 4.01 3.65 1dcdA1 GLY 30 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 1dcdA1 GLU 31 H 0.00 0.48 -0.48 -0.55 8.60 8.06 1dcdA1 GLU 31 HA 0.01 0.19 0.94 -0.75 4.29 4.67 1dcdA1 GLU 31 HB2 0.01 -0.01 0.02 -0.04 2.09 2.08 1dcdA1 GLU 31 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1dcdA1 GLU 31 HG2 0.01 0.11 -0.15 -0.04 2.34 2.27 1dcdA1 GLU 31 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.25 1dcdA1 ASP 32 H 0.01 0.12 0.12 -0.55 8.40 8.11 1dcdA1 ASP 32 HA 0.01 0.14 0.48 -0.75 4.63 4.50 1dcdA1 ASP 32 HB2 0.02 -0.06 0.15 -0.04 2.71 2.78 1dcdA1 ASP 32 HB3 0.04 0.14 0.02 -0.04 2.70 2.86 1dcdA1 MET 33 H 0.02 0.57 0.24 -0.55 8.47 8.74 1dcdA1 MET 33 HA 0.07 0.04 0.48 -0.75 4.52 4.36 1dcdA1 MET 33 HB2 0.12 -0.02 -0.13 -0.04 2.15 2.08 1dcdA1 MET 33 HB3 0.17 -0.05 -0.25 -0.04 2.03 1.87 1dcdA1 MET 33 HG2 0.04 -0.05 -0.27 -0.04 2.63 2.31 1dcdA1 MET 33 HG3 0.00 0.04 -0.48 -0.04 2.56 2.07 1dcdA1 MET 33 HE3 0.06 0.01 -0.35 -0.04 2.10 1.78 1dcdA1 VAL 34 H 0.09 0.70 0.33 -0.55 8.24 8.81 1dcdA1 VAL 34 HA 0.07 0.12 0.80 -0.75 4.13 4.37 1dcdA1 VAL 34 HB 0.01 -0.01 0.15 -0.04 2.12 2.24 1dcdA1 VAL 34 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1dcdA1 VAL 34 HG23 0.03 0.00 0.01 -0.04 0.95 0.95 1dcdA1 LYS 35 H -0.05 0.17 0.15 -0.55 8.42 8.13 1dcdA1 LYS 35 HA -1.03 0.08 0.57 -0.75 4.32 3.19 1dcdA1 LYS 35 HB2 -0.22 0.01 0.13 -0.04 1.87 1.75 1dcdA1 LYS 35 HB3 -0.15 0.01 0.17 -0.04 1.79 1.78 1dcdA1 LYS 35 HG2 -0.22 -0.03 -0.16 -0.04 1.46 1.02 1dcdA1 LYS 35 HG3 -0.59 0.00 0.04 -0.04 1.46 0.87 1dcdA1 LYS 35 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 1dcdA1 LYS 35 HD3 -0.04 0.02 0.02 -0.04 1.68 1.63 1dcdA1 LYS 35 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1dcdA1 LYS 35 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1dcdA1 GLN 36 H -0.33 0.70 0.38 -0.55 8.47 8.68 1dcdA1 GLN 36 HA -0.09 0.11 0.33 -0.75 4.36 3.96 1dcdA1 GLN 36 HB2 -0.11 0.09 0.10 -0.04 2.15 2.19 1dcdA1 GLN 36 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.96 1dcdA1 GLN 36 HG2 -0.06 -0.02 -0.13 -0.04 2.40 2.14 1dcdA1 GLN 36 HG3 -0.04 -0.02 -0.08 -0.04 2.39 2.21 1dcdA1 GLN 36 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 1dcdA1 GLN 36 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58