============================================================================= 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 14 0.840 7.603 18.136 -10.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3eA8 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.63 1l3eA8 GLY 1 HA3 0.00 -0.08 0.14 -0.51 4.01 3.56 1l3eA8 SER 2 H 0.00 0.00 0.07 -0.55 8.46 7.99 1l3eA8 SER 2 HA 0.00 -0.04 0.28 -0.75 4.49 3.98 1l3eA8 SER 2 HB2 0.00 -0.03 -0.33 -0.04 3.95 3.54 1l3eA8 SER 2 HB3 0.00 0.13 0.15 -0.04 3.93 4.17 1l3eA8 MET 3 H 0.00 0.02 0.11 -0.55 8.47 8.06 1l3eA8 MET 3 HA 0.00 -0.07 0.43 -0.75 4.52 4.12 1l3eA8 MET 3 HB2 0.00 0.27 -0.40 -0.04 2.15 1.98 1l3eA8 MET 3 HB3 0.00 -0.03 0.09 -0.04 2.03 2.05 1l3eA8 MET 3 HG2 0.00 -0.04 0.02 -0.04 2.63 2.57 1l3eA8 MET 3 HG3 0.00 0.03 -0.02 -0.04 2.56 2.53 1l3eA8 MET 3 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 1l3eA8 ASP 4 H 0.00 0.19 0.15 -0.55 8.40 8.20 1l3eA8 ASP 4 HA 0.00 0.05 0.36 -0.75 4.63 4.29 1l3eA8 ASP 4 HB2 0.00 -0.06 -0.57 -0.04 2.71 2.04 1l3eA8 ASP 4 HB3 0.00 -0.03 -0.12 -0.04 2.70 2.51 1l3eA8 GLU 5 H 0.00 0.25 0.17 -0.55 8.60 8.47 1l3eA8 GLU 5 HA 0.00 0.17 0.82 -0.75 4.29 4.52 1l3eA8 GLU 5 HB2 0.00 -0.04 -0.15 -0.04 2.09 1.86 1l3eA8 GLU 5 HB3 0.00 0.01 -0.15 -0.04 1.99 1.82 1l3eA8 GLU 5 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 1l3eA8 GLU 5 HG3 0.00 -0.05 0.12 -0.04 2.34 2.37 1l3eA8 SER 6 H 0.00 0.18 0.10 -0.55 8.46 8.19 1l3eA8 SER 6 HA 0.00 0.11 0.74 -0.75 4.49 4.59 1l3eA8 SER 6 HB2 0.00 0.01 0.18 -0.04 3.95 4.10 1l3eA8 SER 6 HB3 0.00 0.05 -0.00 -0.04 3.93 3.94 1l3eA8 GLY 7 H 0.00 0.18 0.09 -0.55 8.43 8.15 1l3eA8 GLY 7 HA2 0.00 0.22 0.92 -0.51 4.01 4.64 1l3eA8 GLY 7 HA3 0.00 -0.02 0.28 -0.51 4.01 3.77 1l3eA8 LEU 8 H 0.00 0.07 0.12 -0.55 8.37 8.01 1l3eA8 LEU 8 HA 0.00 0.13 0.44 -0.75 4.35 4.17 1l3eA8 LEU 8 HB2 0.00 -0.04 0.12 -0.04 1.64 1.69 1l3eA8 LEU 8 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 1l3eA8 LEU 8 HG 0.00 0.08 0.02 -0.04 1.64 1.70 1l3eA8 LEU 8 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 1l3eA8 LEU 8 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1l3eA8 PRO 9 HA 0.00 0.02 0.31 -0.51 4.44 4.26 1l3eA8 PRO 9 HB2 -0.00 -0.01 0.15 -0.04 2.28 2.37 1l3eA8 PRO 9 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1l3eA8 PRO 9 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 1l3eA8 PRO 9 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 1l3eA8 PRO 9 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 1l3eA8 PRO 9 HD3 0.00 0.24 0.28 -0.04 3.65 4.12 1l3eA8 GLN 10 H 0.00 0.13 0.21 -0.55 8.47 8.27 1l3eA8 GLN 10 HA 0.00 0.11 0.80 -0.75 4.36 4.52 1l3eA8 GLN 10 HB2 0.01 0.01 0.04 -0.04 2.15 2.16 1l3eA8 GLN 10 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 1l3eA8 GLN 10 HG2 0.00 -0.04 0.17 -0.04 2.40 2.50 1l3eA8 GLN 10 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.30 1l3eA8 GLN 10 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1l3eA8 GLN 10 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1l3eA8 LEU 11 H 0.00 0.19 0.12 -0.55 8.37 8.13 1l3eA8 LEU 11 HA 0.00 0.10 0.56 -0.75 4.35 4.26 1l3eA8 LEU 11 HB2 0.00 0.02 -0.03 -0.04 1.64 1.59 1l3eA8 LEU 11 HB3 -0.00 -0.06 -0.05 -0.04 1.64 1.49 1l3eA8 LEU 11 HG -0.00 0.07 -0.08 -0.04 1.64 1.59 1l3eA8 LEU 11 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.84 1l3eA8 LEU 11 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.72 1l3eA8 THR 12 H 0.01 0.10 0.15 -0.55 8.28 8.00 1l3eA8 THR 12 HA 0.03 0.24 0.66 -0.75 4.39 4.57 1l3eA8 THR 12 HB 0.06 -0.25 0.20 -0.04 4.32 4.29 1l3eA8 THR 12 HG23 0.07 -0.02 0.10 -0.04 1.22 1.32 1l3eA8 SER 13 H 0.04 0.24 0.17 -0.55 8.46 8.37 1l3eA8 SER 13 HA 0.04 0.14 0.32 -0.75 4.49 4.24 1l3eA8 SER 13 HB2 0.06 0.01 0.01 -0.04 3.95 3.98 1l3eA8 SER 13 HB3 0.04 0.06 0.12 -0.04 3.93 4.11 1l3eA8 TYR 14 H 0.14 -0.06 -0.60 -0.55 8.29 7.22 1l3eA8 TYR 14 HA 0.00 0.22 0.84 -0.75 4.56 4.86 1l3eA8 TYR 14 HB2 0.00 0.03 0.00 -0.04 3.06 3.05 1l3eA8 TYR 14 HB3 0.00 -0.02 0.04 -0.04 2.98 2.97 1l3eA8 TYR 14 HD2 0.00 0.01 -0.00 -0.04 7.15 7.12 1l3eA8 TYR 14 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 1l3eA8 ASP 15 H 0.07 -0.03 0.01 -0.55 8.40 7.90 1l3eA8 ASP 15 HA -0.12 0.10 0.35 -0.75 4.63 4.20 1l3eA8 ASP 15 HB2 0.01 -0.02 0.18 -0.04 2.71 2.85 1l3eA8 ASP 15 HB3 -0.00 -0.13 0.13 -0.04 2.70 2.66 1l3eA8 CYS 16 H -0.01 0.33 -0.64 -0.55 8.50 7.64 1l3eA8 CYS 16 HA -0.03 0.14 0.57 -0.75 4.58 4.50 1l3eA8 CYS 16 HB2 -0.00 -0.01 -0.11 -0.04 2.97 2.80 1l3eA8 CYS 16 HB3 0.00 0.02 -0.07 -0.04 2.97 2.88 1l3eA8 GLU 17 H -0.01 0.12 -0.19 -0.55 8.60 7.97 1l3eA8 GLU 17 HA -0.01 0.16 0.19 -0.75 4.29 3.88 1l3eA8 GLU 17 HB2 0.06 0.23 0.27 -0.04 2.09 2.61 1l3eA8 GLU 17 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 1l3eA8 GLU 17 HG2 0.02 -0.10 0.11 -0.04 2.34 2.33 1l3eA8 GLU 17 HG3 0.04 0.00 0.09 -0.04 2.34 2.43 1l3eA8 VAL 18 H -0.25 0.73 -0.13 -0.55 8.24 8.03 1l3eA8 VAL 18 HA -0.18 0.02 0.35 -0.75 4.13 3.56 1l3eA8 VAL 18 HB -0.32 0.00 -0.02 -0.04 2.12 1.75 1l3eA8 VAL 18 HG13 -0.20 -0.01 -0.06 -0.04 0.97 0.66 1l3eA8 VAL 18 HG23 -1.23 -0.07 -0.07 -0.04 0.95 -0.47 1l3eA8 ASN 19 H -0.12 0.19 -0.40 -0.55 8.53 7.65 1l3eA8 ASN 19 HA -0.06 0.03 0.50 -0.75 4.76 4.48 1l3eA8 ASN 19 HB2 -0.06 0.29 0.22 -0.04 2.88 3.30 1l3eA8 ASN 19 HB3 -0.04 0.00 -0.01 -0.04 2.79 2.70 1l3eA8 ASN 19 HD21 -0.06 -0.00 0.03 -0.04 7.03 6.95 1l3eA8 ASN 19 HD22 -0.04 -0.05 0.02 -0.04 7.74 7.63 1l3eA8 ALA 20 H -0.05 0.44 -0.44 -0.55 8.40 7.80 1l3eA8 ALA 20 HA -0.02 0.09 0.55 -0.75 4.34 4.20 1l3eA8 ALA 20 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.34 1l3eA8 PRO 21 HA -0.00 -0.01 0.66 -0.51 4.44 4.58 1l3eA8 PRO 21 HB2 0.00 -0.31 0.10 -0.04 2.28 2.03 1l3eA8 PRO 21 HB3 -0.00 0.11 0.13 -0.04 2.02 2.21 1l3eA8 PRO 21 HG2 -0.01 -0.04 -0.01 -0.04 2.03 1.93 1l3eA8 PRO 21 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 1l3eA8 PRO 21 HD2 -0.02 0.05 0.12 -0.04 3.68 3.79 1l3eA8 PRO 21 HD3 -0.03 0.26 -0.09 -0.04 3.65 3.74 1l3eA8 ILE 22 H 0.01 0.03 0.16 -0.55 8.25 7.90 1l3eA8 ILE 22 HA 0.00 0.22 0.65 -0.75 4.18 4.30 1l3eA8 ILE 22 HB 0.01 -0.10 -0.12 -0.04 1.89 1.64 1l3eA8 ILE 22 HG12 0.00 0.10 -0.10 -0.04 1.49 1.45 1l3eA8 ILE 22 HG13 0.01 -0.07 0.01 -0.04 1.21 1.12 1l3eA8 ILE 22 HG23 0.00 0.07 -0.03 -0.04 0.93 0.93 1l3eA8 ILE 22 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1l3eA8 GLN 23 H 0.01 -0.09 -0.08 -0.55 8.47 7.76 1l3eA8 GLN 23 HA 0.01 -0.05 0.27 -0.75 4.36 3.83 1l3eA8 GLN 23 HB2 0.00 0.03 -0.50 -0.04 2.15 1.64 1l3eA8 GLN 23 HB3 0.00 0.12 0.38 -0.04 2.02 2.49 1l3eA8 GLN 23 HG2 0.00 -0.03 0.08 -0.04 2.40 2.41 1l3eA8 GLN 23 HG3 0.00 -0.06 0.02 -0.04 2.39 2.31 1l3eA8 GLN 23 HE21 0.00 0.09 0.02 -0.04 6.97 7.04 1l3eA8 GLN 23 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1l3eA8 GLY 24 H 0.01 -0.13 -0.06 -0.55 8.43 7.71 1l3eA8 GLY 24 HA2 0.01 -0.10 0.29 -0.51 4.01 3.70 1l3eA8 GLY 24 HA3 0.01 0.10 0.35 -0.51 4.01 3.95 1l3eA8 SER 25 H 0.01 -0.00 0.05 -0.55 8.46 7.97 1l3eA8 SER 25 HA 0.00 -0.10 0.40 -0.75 4.49 4.04 1l3eA8 SER 25 HB2 0.00 0.25 0.27 -0.04 3.95 4.44 1l3eA8 SER 25 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1l3eA8 ARG 26 H 0.01 -0.02 0.08 -0.55 8.46 7.98 1l3eA8 ARG 26 HA 0.01 -0.05 0.27 -0.75 4.34 3.82 1l3eA8 ARG 26 HB2 0.00 0.16 -0.04 -0.04 1.90 1.99 1l3eA8 ARG 26 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 1l3eA8 ARG 26 HG2 0.01 -0.07 0.11 -0.04 1.67 1.68 1l3eA8 ARG 26 HG3 0.00 -0.02 0.10 -0.04 1.67 1.71 1l3eA8 ARG 26 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1l3eA8 ARG 26 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 1l3eA8 ASN 27 H 0.00 -0.01 0.12 -0.55 8.53 8.10 1l3eA8 ASN 27 HA 0.00 0.20 0.57 -0.75 4.76 4.78 1l3eA8 ASN 27 HB2 0.00 0.08 0.09 -0.04 2.88 3.01 1l3eA8 ASN 27 HB3 0.00 -0.05 0.09 -0.04 2.79 2.80 1l3eA8 ASN 27 HD21 0.00 -0.10 -0.10 -0.04 7.03 6.80 1l3eA8 ASN 27 HD22 0.00 0.13 -0.08 -0.04 7.74 7.76 1l3eA8 LEU 28 H 0.00 0.10 0.10 -0.55 8.37 8.02 1l3eA8 LEU 28 HA 0.00 0.14 0.51 -0.75 4.35 4.24 1l3eA8 LEU 28 HB2 0.00 0.03 0.19 -0.04 1.64 1.82 1l3eA8 LEU 28 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 1l3eA8 LEU 28 HG 0.00 0.07 -0.02 -0.04 1.64 1.65 1l3eA8 LEU 28 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1l3eA8 LEU 28 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1l3eA8 LEU 29 H 0.00 0.10 0.04 -0.55 8.37 7.97 1l3eA8 LEU 29 HA 0.00 -0.14 0.18 -0.75 4.35 3.64 1l3eA8 LEU 29 HB2 0.00 0.06 -0.18 -0.04 1.64 1.47 1l3eA8 LEU 29 HB3 0.00 0.13 -0.56 -0.04 1.64 1.18 1l3eA8 LEU 29 HG 0.00 0.06 -0.02 -0.04 1.64 1.65 1l3eA8 LEU 29 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1l3eA8 LEU 29 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1l3eA8 GLN 30 H 0.00 -0.20 -0.01 -0.55 8.47 7.72 1l3eA8 GLN 30 HA 0.00 0.26 0.74 -0.75 4.36 4.61 1l3eA8 GLN 30 HB2 0.00 0.28 -0.15 -0.04 2.15 2.24 1l3eA8 GLN 30 HB3 0.00 -0.24 0.19 -0.04 2.02 1.93 1l3eA8 GLN 30 HG2 0.00 -0.07 -0.05 -0.04 2.40 2.23 1l3eA8 GLN 30 HG3 0.00 0.05 -0.01 -0.04 2.39 2.39 1l3eA8 GLN 30 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 1l3eA8 GLN 30 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 1l3eA8 GLY 31 H 0.00 0.15 0.15 -0.55 8.43 8.19 1l3eA8 GLY 31 HA2 0.00 0.25 0.57 -0.51 4.01 4.33 1l3eA8 GLY 31 HA3 0.00 0.04 0.46 -0.51 4.01 4.00 1l3eA8 GLU 32 H 0.00 0.19 0.18 -0.55 8.60 8.42 1l3eA8 GLU 32 HA 0.00 0.22 0.61 -0.75 4.29 4.36 1l3eA8 GLU 32 HB2 0.00 -0.00 0.16 -0.04 2.09 2.21 1l3eA8 GLU 32 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 1l3eA8 GLU 32 HG2 0.00 0.03 0.07 -0.04 2.34 2.41 1l3eA8 GLU 32 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 1l3eA8 GLU 33 H 0.00 0.02 -0.16 -0.55 8.60 7.91 1l3eA8 GLU 33 HA 0.00 0.20 0.48 -0.75 4.29 4.23 1l3eA8 GLU 33 HB2 0.00 -0.25 0.07 -0.04 2.09 1.87 1l3eA8 GLU 33 HB3 0.00 0.11 0.01 -0.04 1.99 2.06 1l3eA8 GLU 33 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1l3eA8 GLU 33 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 1l3eA8 LEU 34 H 0.00 0.14 -0.69 -0.55 8.37 7.27 1l3eA8 LEU 34 HA 0.00 0.07 0.31 -0.75 4.35 3.97 1l3eA8 LEU 34 HB2 0.00 0.31 -0.09 -0.04 1.64 1.81 1l3eA8 LEU 34 HB3 0.00 0.03 -0.11 -0.04 1.64 1.52 1l3eA8 LEU 34 HG 0.00 -0.14 -0.55 -0.04 1.64 0.91 1l3eA8 LEU 34 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1l3eA8 LEU 34 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1l3eA8 LEU 35 H 0.00 0.16 -0.39 -0.55 8.37 7.59 1l3eA8 LEU 35 HA 0.00 0.13 0.47 -0.75 4.35 4.19 1l3eA8 LEU 35 HB2 0.00 0.08 0.05 -0.04 1.64 1.72 1l3eA8 LEU 35 HB3 0.00 0.03 0.04 -0.04 1.64 1.66 1l3eA8 LEU 35 HG 0.00 0.02 0.12 -0.04 1.64 1.74 1l3eA8 LEU 35 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1l3eA8 LEU 35 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 1l3eA8 ARG 36 H 0.00 0.25 -0.18 -0.55 8.46 7.98 1l3eA8 ARG 36 HA 0.00 0.11 0.41 -0.75 4.34 4.11 1l3eA8 ARG 36 HB2 0.00 0.05 0.16 -0.04 1.90 2.07 1l3eA8 ARG 36 HB3 0.00 0.03 -0.05 -0.04 1.80 1.73 1l3eA8 ARG 36 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 1l3eA8 ARG 36 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 1l3eA8 ARG 36 HD2 0.00 0.01 0.01 -0.04 3.22 3.19 1l3eA8 ARG 36 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1l3eA8 ALA 37 H 0.00 0.34 -0.41 -0.55 8.40 7.79 1l3eA8 ALA 37 HA 0.00 0.12 0.52 -0.75 4.34 4.23 1l3eA8 ALA 37 HB3 0.00 -0.04 0.07 -0.04 1.41 1.41 1l3eA8 LEU 38 H 0.00 0.66 -0.02 -0.55 8.37 8.46 1l3eA8 LEU 38 HA 0.00 -0.00 0.33 -0.75 4.35 3.92 1l3eA8 LEU 38 HB2 0.00 0.10 0.22 -0.04 1.64 1.92 1l3eA8 LEU 38 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 1l3eA8 LEU 38 HG 0.00 0.04 0.11 -0.04 1.64 1.75 1l3eA8 LEU 38 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 1l3eA8 LEU 38 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1l3eA8 ASP 39 H 0.00 0.18 -1.08 -0.55 8.40 6.94 1l3eA8 ASP 39 HA -0.00 0.05 0.64 -0.75 4.63 4.57 1l3eA8 ASP 39 HB2 0.00 0.20 0.08 -0.04 2.71 2.95 1l3eA8 ASP 39 HB3 0.00 0.04 0.17 -0.04 2.70 2.87 1l3eA8 GLN 40 H -0.00 0.36 -0.74 -0.55 8.47 7.55 1l3eA8 GLN 40 HA -0.00 0.08 0.79 -0.75 4.36 4.48 1l3eA8 GLN 40 HB2 0.00 0.15 -0.04 -0.04 2.15 2.22 1l3eA8 GLN 40 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.11 1l3eA8 GLN 40 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 1l3eA8 GLN 40 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 1l3eA8 GLN 40 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1l3eA8 GLN 40 HE22 0.00 -0.02 0.02 -0.04 7.69 7.64 1l3eA8 VAL 41 H -0.00 0.14 -0.11 -0.55 8.24 7.72 1l3eA8 VAL 41 HA -0.00 0.12 0.45 -0.75 4.13 3.94 1l3eA8 VAL 41 HB -0.00 -0.07 0.06 -0.04 2.12 2.07 1l3eA8 VAL 41 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 1l3eA8 VAL 41 HG23 -0.00 0.02 0.07 -0.04 0.95 1.01 1l3eA8 ASN 42 H -0.00 0.04 -0.16 -0.55 8.53 7.86 1l3eA8 ASN 42 HA -0.00 0.29 0.72 -0.75 4.76 5.01 1l3eA8 ASN 42 HB2 -0.00 -0.00 0.03 -0.04 2.88 2.86 1l3eA8 ASN 42 HB3 -0.00 0.02 0.03 -0.04 2.79 2.80 1l3eA8 ASN 42 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.89 1l3eA8 ASN 42 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.67