============================================================================= 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 8.118 18.111 -10.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3eA2 GLY 1 HA2 0.00 -0.07 0.19 -0.51 4.01 3.62 1l3eA2 GLY 1 HA3 0.00 -0.01 0.13 -0.51 4.01 3.62 1l3eA2 SER 2 H 0.00 0.14 0.02 -0.55 8.46 8.07 1l3eA2 SER 2 HA 0.00 0.07 0.57 -0.75 4.49 4.38 1l3eA2 SER 2 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 1l3eA2 SER 2 HB3 0.00 0.04 0.21 -0.04 3.93 4.15 1l3eA2 MET 3 H 0.00 0.52 0.16 -0.55 8.47 8.60 1l3eA2 MET 3 HA 0.00 0.07 0.29 -0.75 4.52 4.12 1l3eA2 MET 3 HB2 0.00 0.11 0.11 -0.04 2.15 2.33 1l3eA2 MET 3 HB3 0.00 -0.03 -0.04 -0.04 2.03 1.92 1l3eA2 MET 3 HG2 0.00 0.01 -0.00 -0.04 2.63 2.60 1l3eA2 MET 3 HG3 0.00 -0.01 0.01 -0.04 2.56 2.52 1l3eA2 MET 3 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1l3eA2 ASP 4 H 0.00 0.02 -0.33 -0.55 8.40 7.54 1l3eA2 ASP 4 HA 0.00 -0.01 0.34 -0.75 4.63 4.21 1l3eA2 ASP 4 HB2 0.00 -0.00 0.00 -0.04 2.71 2.67 1l3eA2 ASP 4 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1l3eA2 GLU 5 H 0.00 0.15 0.34 -0.55 8.60 8.54 1l3eA2 GLU 5 HA 0.00 0.14 0.73 -0.75 4.29 4.41 1l3eA2 GLU 5 HB2 0.00 0.23 -0.03 -0.04 2.09 2.25 1l3eA2 GLU 5 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 1l3eA2 GLU 5 HG2 0.00 0.12 0.03 -0.04 2.34 2.46 1l3eA2 GLU 5 HG3 0.00 -0.03 0.00 -0.04 2.34 2.27 1l3eA2 SER 6 H 0.00 0.08 0.03 -0.55 8.46 8.03 1l3eA2 SER 6 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 1l3eA2 SER 6 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 1l3eA2 SER 6 HB3 0.00 0.14 0.29 -0.04 3.93 4.32 1l3eA2 GLY 7 H 0.00 0.10 0.12 -0.55 8.43 8.11 1l3eA2 GLY 7 HA2 0.00 0.20 0.63 -0.51 4.01 4.34 1l3eA2 GLY 7 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1l3eA2 LEU 8 H 0.00 -0.02 0.09 -0.55 8.37 7.90 1l3eA2 LEU 8 HA 0.00 0.13 0.47 -0.75 4.35 4.19 1l3eA2 LEU 8 HB2 0.00 -0.07 0.12 -0.04 1.64 1.65 1l3eA2 LEU 8 HB3 0.00 -0.00 0.02 -0.04 1.64 1.62 1l3eA2 LEU 8 HG 0.00 0.08 0.02 -0.04 1.64 1.70 1l3eA2 LEU 8 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1l3eA2 LEU 8 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1l3eA2 PRO 9 HA 0.00 0.02 0.33 -0.51 4.44 4.28 1l3eA2 PRO 9 HB2 0.00 -0.01 0.15 -0.04 2.28 2.39 1l3eA2 PRO 9 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 1l3eA2 PRO 9 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1l3eA2 PRO 9 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 1l3eA2 PRO 9 HD2 0.00 0.05 0.19 -0.04 3.68 3.89 1l3eA2 PRO 9 HD3 0.00 0.23 0.30 -0.04 3.65 4.14 1l3eA2 GLN 10 H 0.00 0.14 0.21 -0.55 8.47 8.28 1l3eA2 GLN 10 HA 0.00 0.10 0.82 -0.75 4.36 4.53 1l3eA2 GLN 10 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 1l3eA2 GLN 10 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1l3eA2 GLN 10 HG2 0.01 -0.04 0.17 -0.04 2.40 2.50 1l3eA2 GLN 10 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 1l3eA2 GLN 10 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 1l3eA2 GLN 10 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1l3eA2 LEU 11 H 0.01 0.17 0.11 -0.55 8.37 8.11 1l3eA2 LEU 11 HA 0.01 0.08 0.46 -0.75 4.35 4.15 1l3eA2 LEU 11 HB2 0.00 0.02 0.01 -0.04 1.64 1.64 1l3eA2 LEU 11 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.52 1l3eA2 LEU 11 HG 0.00 0.06 -0.05 -0.04 1.64 1.62 1l3eA2 LEU 11 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1l3eA2 LEU 11 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1l3eA2 THR 12 H 0.02 0.09 0.16 -0.55 8.28 8.01 1l3eA2 THR 12 HA 0.03 0.24 0.70 -0.75 4.39 4.61 1l3eA2 THR 12 HB 0.07 -0.24 0.20 -0.04 4.32 4.30 1l3eA2 THR 12 HG23 0.06 0.02 0.10 -0.04 1.22 1.35 1l3eA2 SER 13 H 0.04 0.24 0.18 -0.55 8.46 8.38 1l3eA2 SER 13 HA 0.04 0.14 0.33 -0.75 4.49 4.23 1l3eA2 SER 13 HB2 0.03 0.07 0.15 -0.04 3.95 4.16 1l3eA2 SER 13 HB3 0.06 -0.03 0.12 -0.04 3.93 4.03 1l3eA2 TYR 14 H 0.15 -0.06 -0.60 -0.55 8.29 7.22 1l3eA2 TYR 14 HA 0.00 0.22 0.81 -0.75 4.56 4.84 1l3eA2 TYR 14 HB2 0.00 0.02 0.02 -0.04 3.06 3.06 1l3eA2 TYR 14 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 1l3eA2 TYR 14 HD2 0.00 0.01 -0.04 -0.04 7.15 7.08 1l3eA2 TYR 14 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 1l3eA2 ASP 15 H 0.10 -0.02 0.01 -0.55 8.40 7.94 1l3eA2 ASP 15 HA -0.02 0.09 0.36 -0.75 4.63 4.30 1l3eA2 ASP 15 HB2 0.05 -0.06 0.20 -0.04 2.71 2.86 1l3eA2 ASP 15 HB3 0.02 -0.04 0.09 -0.04 2.70 2.73 1l3eA2 CYS 16 H -0.01 0.30 -0.65 -0.55 8.50 7.60 1l3eA2 CYS 16 HA -0.03 0.13 0.56 -0.75 4.58 4.49 1l3eA2 CYS 16 HB2 -0.00 -0.02 -0.10 -0.04 2.97 2.81 1l3eA2 CYS 16 HB3 -0.01 0.04 -0.05 -0.04 2.97 2.91 1l3eA2 GLU 17 H -0.06 0.14 -0.15 -0.55 8.60 7.99 1l3eA2 GLU 17 HA -0.06 0.21 0.26 -0.75 4.29 3.95 1l3eA2 GLU 17 HB2 -0.03 0.21 0.28 -0.04 2.09 2.51 1l3eA2 GLU 17 HB3 -0.18 -0.03 0.08 -0.04 1.99 1.83 1l3eA2 GLU 17 HG2 -0.02 -0.01 0.13 -0.04 2.34 2.39 1l3eA2 GLU 17 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1l3eA2 VAL 18 H -0.30 0.74 -0.11 -0.55 8.24 8.02 1l3eA2 VAL 18 HA -0.23 0.03 0.37 -0.75 4.13 3.53 1l3eA2 VAL 18 HB -0.22 0.00 -0.02 -0.04 2.12 1.84 1l3eA2 VAL 18 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 1l3eA2 VAL 18 HG23 -0.99 -0.06 -0.04 -0.04 0.95 -0.18 1l3eA2 ASN 19 H -0.10 0.19 -0.45 -0.55 8.53 7.62 1l3eA2 ASN 19 HA -0.05 0.05 0.59 -0.75 4.76 4.60 1l3eA2 ASN 19 HB2 -0.04 0.28 0.20 -0.04 2.88 3.28 1l3eA2 ASN 19 HB3 -0.03 -0.00 0.00 -0.04 2.79 2.72 1l3eA2 ASN 19 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.91 1l3eA2 ASN 19 HD22 -0.02 -0.05 0.01 -0.04 7.74 7.64 1l3eA2 ALA 20 H -0.06 0.34 -0.44 -0.55 8.40 7.70 1l3eA2 ALA 20 HA -0.03 0.07 0.57 -0.75 4.34 4.20 1l3eA2 ALA 20 HB3 -0.02 -0.02 -0.00 -0.04 1.41 1.33 1l3eA2 PRO 21 HA -0.03 0.05 0.64 -0.51 4.44 4.58 1l3eA2 PRO 21 HB2 -0.02 -0.26 0.11 -0.04 2.28 2.06 1l3eA2 PRO 21 HB3 -0.04 0.14 0.15 -0.04 2.02 2.22 1l3eA2 PRO 21 HG2 -0.02 -0.03 -0.03 -0.04 2.03 1.91 1l3eA2 PRO 21 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1l3eA2 PRO 21 HD2 -0.03 0.06 0.11 -0.04 3.68 3.79 1l3eA2 PRO 21 HD3 -0.04 0.23 -0.08 -0.04 3.65 3.72 1l3eA2 ILE 22 H -0.01 0.09 0.20 -0.55 8.25 7.97 1l3eA2 ILE 22 HA -0.01 0.24 0.79 -0.75 4.18 4.44 1l3eA2 ILE 22 HB -0.00 0.07 -0.10 -0.04 1.89 1.82 1l3eA2 ILE 22 HG12 -0.01 0.08 -0.18 -0.04 1.49 1.34 1l3eA2 ILE 22 HG13 -0.01 -0.00 -0.10 -0.04 1.21 1.06 1l3eA2 ILE 22 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.66 1l3eA2 ILE 22 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 1l3eA2 GLN 23 H -0.01 -0.03 0.06 -0.55 8.47 7.94 1l3eA2 GLN 23 HA -0.00 -0.00 0.29 -0.75 4.36 3.89 1l3eA2 GLN 23 HB2 -0.00 0.19 0.38 -0.04 2.15 2.68 1l3eA2 GLN 23 HB3 -0.00 -0.05 0.16 -0.04 2.02 2.08 1l3eA2 GLN 23 HG2 -0.01 -0.08 -0.48 -0.04 2.40 1.79 1l3eA2 GLN 23 HG3 -0.01 0.13 -0.39 -0.04 2.39 2.08 1l3eA2 GLN 23 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.89 1l3eA2 GLN 23 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1l3eA2 GLY 24 H -0.00 0.10 0.05 -0.55 8.43 8.03 1l3eA2 GLY 24 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 1l3eA2 GLY 24 HA3 0.00 0.17 0.48 -0.51 4.01 4.15 1l3eA2 SER 25 H 0.00 0.12 0.11 -0.55 8.46 8.14 1l3eA2 SER 25 HA 0.01 0.05 0.43 -0.75 4.49 4.23 1l3eA2 SER 25 HB2 0.00 -0.01 0.20 -0.04 3.95 4.10 1l3eA2 SER 25 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1l3eA2 ARG 26 H 0.00 0.06 0.01 -0.55 8.46 7.98 1l3eA2 ARG 26 HA 0.00 0.24 0.80 -0.75 4.34 4.63 1l3eA2 ARG 26 HB2 0.00 -0.08 -0.04 -0.04 1.90 1.74 1l3eA2 ARG 26 HB3 0.00 0.15 0.07 -0.04 1.80 1.98 1l3eA2 ARG 26 HG2 0.00 0.03 0.09 -0.04 1.67 1.76 1l3eA2 ARG 26 HG3 0.01 0.09 0.11 -0.04 1.67 1.83 1l3eA2 ARG 26 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1l3eA2 ARG 26 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 1l3eA2 ASN 27 H 0.00 0.19 0.12 -0.55 8.53 8.30 1l3eA2 ASN 27 HA 0.00 0.21 0.85 -0.75 4.76 5.06 1l3eA2 ASN 27 HB2 -0.00 0.08 -0.09 -0.04 2.88 2.83 1l3eA2 ASN 27 HB3 0.00 0.05 -0.01 -0.04 2.79 2.79 1l3eA2 ASN 27 HD21 -0.00 0.14 0.09 -0.04 7.03 7.21 1l3eA2 ASN 27 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.75 1l3eA2 LEU 28 H -0.00 0.14 0.09 -0.55 8.37 8.05 1l3eA2 LEU 28 HA 0.00 0.08 0.38 -0.75 4.35 4.06 1l3eA2 LEU 28 HB2 -0.00 0.02 0.19 -0.04 1.64 1.81 1l3eA2 LEU 28 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 1l3eA2 LEU 28 HG 0.00 0.02 0.01 -0.04 1.64 1.63 1l3eA2 LEU 28 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1l3eA2 LEU 28 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1l3eA2 LEU 29 H -0.00 0.08 -0.00 -0.55 8.37 7.90 1l3eA2 LEU 29 HA 0.00 -0.11 0.19 -0.75 4.35 3.67 1l3eA2 LEU 29 HB2 -0.00 0.06 -0.19 -0.04 1.64 1.47 1l3eA2 LEU 29 HB3 -0.00 0.09 -0.45 -0.04 1.64 1.25 1l3eA2 LEU 29 HG -0.00 -0.05 0.04 -0.04 1.64 1.58 1l3eA2 LEU 29 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 1l3eA2 LEU 29 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1l3eA2 GLN 30 H 0.00 -0.18 0.01 -0.55 8.47 7.76 1l3eA2 GLN 30 HA 0.00 0.29 0.84 -0.75 4.36 4.74 1l3eA2 GLN 30 HB2 0.00 0.27 -0.05 -0.04 2.15 2.33 1l3eA2 GLN 30 HB3 0.00 -0.24 0.22 -0.04 2.02 1.96 1l3eA2 GLN 30 HG2 0.00 -0.09 -0.02 -0.04 2.40 2.25 1l3eA2 GLN 30 HG3 0.00 0.07 -0.00 -0.04 2.39 2.41 1l3eA2 GLN 30 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1l3eA2 GLN 30 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1l3eA2 GLY 31 H 0.00 0.12 0.16 -0.55 8.43 8.17 1l3eA2 GLY 31 HA2 0.00 0.29 0.68 -0.51 4.01 4.47 1l3eA2 GLY 31 HA3 0.00 0.05 0.46 -0.51 4.01 4.00 1l3eA2 GLU 32 H 0.00 0.20 0.19 -0.55 8.60 8.44 1l3eA2 GLU 32 HA 0.00 0.18 0.49 -0.75 4.29 4.21 1l3eA2 GLU 32 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 1l3eA2 GLU 32 HB3 0.00 0.09 0.11 -0.04 1.99 2.15 1l3eA2 GLU 32 HG2 0.00 -0.02 0.08 -0.04 2.34 2.36 1l3eA2 GLU 32 HG3 0.00 0.00 0.11 -0.04 2.34 2.42 1l3eA2 GLU 33 H 0.00 0.01 -0.22 -0.55 8.60 7.85 1l3eA2 GLU 33 HA 0.00 0.20 0.45 -0.75 4.29 4.18 1l3eA2 GLU 33 HB2 0.00 -0.28 0.06 -0.04 2.09 1.83 1l3eA2 GLU 33 HB3 0.00 0.11 -0.00 -0.04 1.99 2.06 1l3eA2 GLU 33 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.23 1l3eA2 GLU 33 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 1l3eA2 LEU 34 H 0.00 0.15 -0.67 -0.55 8.37 7.30 1l3eA2 LEU 34 HA -0.00 0.05 0.31 -0.75 4.35 3.95 1l3eA2 LEU 34 HB2 0.00 0.29 -0.11 -0.04 1.64 1.78 1l3eA2 LEU 34 HB3 0.00 0.03 -0.11 -0.04 1.64 1.52 1l3eA2 LEU 34 HG 0.00 -0.14 -0.57 -0.04 1.64 0.88 1l3eA2 LEU 34 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1l3eA2 LEU 34 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.80 1l3eA2 LEU 35 H 0.00 0.20 -0.36 -0.55 8.37 7.66 1l3eA2 LEU 35 HA -0.00 0.13 0.48 -0.75 4.35 4.21 1l3eA2 LEU 35 HB2 0.00 0.07 0.03 -0.04 1.64 1.70 1l3eA2 LEU 35 HB3 -0.00 0.02 0.05 -0.04 1.64 1.67 1l3eA2 LEU 35 HG 0.00 0.02 0.14 -0.04 1.64 1.76 1l3eA2 LEU 35 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1l3eA2 LEU 35 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1l3eA2 ARG 36 H -0.00 0.31 -0.15 -0.55 8.46 8.07 1l3eA2 ARG 36 HA -0.00 0.12 0.43 -0.75 4.34 4.14 1l3eA2 ARG 36 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.91 1l3eA2 ARG 36 HB3 -0.00 0.01 0.02 -0.04 1.80 1.80 1l3eA2 ARG 36 HG2 -0.00 0.01 0.00 -0.04 1.67 1.64 1l3eA2 ARG 36 HG3 0.00 0.11 0.04 -0.04 1.67 1.78 1l3eA2 ARG 36 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1l3eA2 ARG 36 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1l3eA2 ALA 37 H -0.00 0.28 -0.47 -0.55 8.40 7.66 1l3eA2 ALA 37 HA -0.00 0.13 0.60 -0.75 4.34 4.32 1l3eA2 ALA 37 HB3 -0.00 -0.04 0.06 -0.04 1.41 1.39 1l3eA2 LEU 38 H -0.00 0.68 0.04 -0.55 8.37 8.55 1l3eA2 LEU 38 HA -0.00 0.00 0.37 -0.75 4.35 3.96 1l3eA2 LEU 38 HB2 -0.00 -0.06 0.12 -0.04 1.64 1.65 1l3eA2 LEU 38 HB3 -0.00 0.12 0.20 -0.04 1.64 1.91 1l3eA2 LEU 38 HG -0.00 0.09 0.01 -0.04 1.64 1.69 1l3eA2 LEU 38 HD13 -0.00 -0.02 -0.23 -0.04 0.93 0.63 1l3eA2 LEU 38 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 1l3eA2 ASP 39 H -0.00 0.15 -1.03 -0.55 8.40 6.98 1l3eA2 ASP 39 HA -0.00 0.10 0.70 -0.75 4.63 4.67 1l3eA2 ASP 39 HB2 -0.00 0.26 0.09 -0.04 2.71 3.02 1l3eA2 ASP 39 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 1l3eA2 GLN 40 H -0.00 0.31 -0.66 -0.55 8.47 7.58 1l3eA2 GLN 40 HA -0.00 0.19 0.78 -0.75 4.36 4.57 1l3eA2 GLN 40 HB2 -0.00 0.36 0.11 -0.04 2.15 2.58 1l3eA2 GLN 40 HB3 -0.00 -0.09 0.21 -0.04 2.02 2.10 1l3eA2 GLN 40 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 1l3eA2 GLN 40 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 1l3eA2 GLN 40 HE21 -0.00 0.01 0.03 -0.04 6.97 6.96 1l3eA2 GLN 40 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1l3eA2 VAL 41 H -0.00 0.26 -0.52 -0.55 8.24 7.43 1l3eA2 VAL 41 HA -0.00 0.07 0.55 -0.75 4.13 4.00 1l3eA2 VAL 41 HB -0.00 0.02 0.16 -0.04 2.12 2.26 1l3eA2 VAL 41 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 1l3eA2 VAL 41 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 1l3eA2 ASN 42 H -0.00 0.36 0.10 -0.55 8.53 8.44 1l3eA2 ASN 42 HA -0.00 0.23 0.71 -0.75 4.76 4.94 1l3eA2 ASN 42 HB2 -0.00 0.03 0.02 -0.04 2.88 2.88 1l3eA2 ASN 42 HB3 -0.00 -0.01 0.02 -0.04 2.79 2.76 1l3eA2 ASN 42 HD21 -0.00 0.01 -0.09 -0.04 7.03 6.91 1l3eA2 ASN 42 HD22 -0.00 0.01 -0.17 -0.04 7.74 7.54