============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 10 0.840 59.501 96.903 294.279 -99.200 -91.000 PHE 19 1.000 55.917 101.638 308.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iylM1 GLY 2 HA2 0.01 -0.05 0.12 -0.51 4.01 3.58 3iylM1 GLY 2 HA3 0.01 -0.03 0.14 -0.51 4.01 3.61 3iylM1 ASN 3 H 0.01 0.20 0.07 -0.55 8.53 8.26 3iylM1 ASN 3 HA 0.01 -0.06 0.38 -0.75 4.76 4.33 3iylM1 ASN 3 HB2 0.01 -0.01 0.14 -0.04 2.88 2.97 3iylM1 ASN 3 HB3 0.01 0.13 -0.04 -0.04 2.79 2.85 3iylM1 ASN 3 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 3iylM1 ASN 3 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 3iylM1 VAL 4 H 0.01 0.05 0.19 -0.55 8.24 7.94 3iylM1 VAL 4 HA 0.01 -0.07 0.41 -0.75 4.13 3.73 3iylM1 VAL 4 HB 0.01 0.02 0.07 -0.04 2.12 2.18 3iylM1 VAL 4 HG13 0.01 0.02 -0.18 -0.04 0.97 0.77 3iylM1 VAL 4 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98 3iylM1 GLN 5 H 0.01 -0.02 0.14 -0.55 8.47 8.06 3iylM1 GLN 5 HA 0.01 0.20 0.73 -0.75 4.36 4.54 3iylM1 GLN 5 HB2 0.01 0.11 0.14 -0.04 2.15 2.36 3iylM1 GLN 5 HB3 0.01 -0.32 0.23 -0.04 2.02 1.90 3iylM1 THR 6 H 0.01 0.12 0.06 -0.55 8.28 7.92 3iylM1 THR 6 HA 0.00 0.01 0.27 -0.75 4.39 3.92 3iylM1 THR 6 HB 0.00 0.30 0.36 -0.04 4.32 4.94 3iylM1 THR 6 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.02 3iylM1 SER 7 H -0.00 -0.09 0.05 -0.55 8.46 7.87 3iylM1 SER 7 HA -0.02 0.35 0.97 -0.75 4.49 5.04 3iylM1 SER 7 HB2 -0.01 -0.04 -0.09 -0.04 3.95 3.76 3iylM1 SER 7 HB3 -0.01 0.04 -0.13 -0.04 3.93 3.78 3iylM1 VAL 8 H -0.00 -0.11 0.10 -0.55 8.24 7.67 3iylM1 VAL 8 HA -0.01 0.07 0.34 -0.75 4.13 3.77 3iylM1 VAL 8 HB 0.00 0.03 0.03 -0.04 2.12 2.15 3iylM1 VAL 8 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 3iylM1 VAL 8 HG23 0.00 -0.03 0.08 -0.04 0.95 0.97 3iylM1 ASN 9 H -0.00 0.01 -0.34 -0.55 8.53 7.65 3iylM1 ASN 9 HA -0.02 0.20 0.85 -0.75 4.76 5.02 3iylM1 THR 10 H -0.11 0.16 0.09 -0.55 8.28 7.87 3iylM1 THR 10 HA -0.19 0.06 0.21 -0.75 4.39 3.71 3iylM1 THR 10 HB -0.74 0.02 0.09 -0.04 4.32 3.64 3iylM1 THR 10 HG23 -0.16 0.01 0.07 -0.04 1.22 1.10 3iylM1 TYR 11 H -0.02 0.16 -0.81 -0.55 8.29 7.06 3iylM1 TYR 11 HA 0.01 0.14 0.92 -0.75 4.56 4.88 3iylM1 TYR 11 HB2 0.01 -0.07 -0.07 -0.04 3.06 2.88 3iylM1 TYR 11 HB3 0.01 0.13 -0.06 -0.04 2.98 3.03 3iylM1 TYR 11 HD2 0.01 -0.03 -0.01 -0.04 7.15 7.08 3iylM1 TYR 11 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 3iylM1 ASN 12 H 0.15 0.15 0.14 -0.55 8.53 8.43 3iylM1 ASN 12 HA 0.06 0.09 0.70 -0.75 4.76 4.85 3iylM1 ASN 12 HB2 0.06 0.06 0.13 -0.04 2.88 3.08 3iylM1 ASN 12 HB3 0.04 -0.10 -0.08 -0.04 2.79 2.61 3iylM1 ASN 12 HD21 0.02 -0.13 0.02 -0.04 7.03 6.89 3iylM1 ASN 12 HD22 0.03 0.11 -0.06 -0.04 7.74 7.78 3iylM1 ILE 13 H 0.04 0.15 0.13 -0.55 8.25 8.02 3iylM1 ILE 13 HA 0.03 0.19 0.58 -0.75 4.18 4.24 3iylM1 ILE 13 HB 0.03 0.01 0.09 -0.04 1.89 1.98 3iylM1 ILE 13 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 3iylM1 ILE 13 HG13 0.02 0.01 0.02 -0.04 1.21 1.22 3iylM1 ILE 13 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 3iylM1 ILE 13 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3iylM1 THR 14 H 0.02 0.12 0.05 -0.55 8.28 7.92 3iylM1 THR 14 HA 0.01 0.14 0.49 -0.75 4.39 4.28 3iylM1 THR 14 HB 0.01 -0.00 0.12 -0.04 4.32 4.40 3iylM1 THR 14 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 3iylM1 GLY 15 H 0.03 -0.08 -1.31 -0.55 8.43 6.53 3iylM1 GLY 15 HA2 0.03 -0.05 0.23 -0.51 4.01 3.71 3iylM1 GLY 15 HA3 0.05 0.07 0.14 -0.51 4.01 3.75 3iylM1 ASP 16 H 0.03 0.03 0.12 -0.55 8.40 8.03 3iylM1 ASP 16 HA 0.02 0.04 0.46 -0.75 4.63 4.39 3iylM1 ASP 16 HB2 0.02 -0.04 0.16 -0.04 2.71 2.81 3iylM1 ASP 16 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 3iylM1 GLY 17 H 0.01 0.08 0.18 -0.55 8.43 8.16 3iylM1 GLY 17 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 3iylM1 GLY 17 HA3 0.01 -0.02 0.34 -0.51 4.01 3.82 3iylM1 ASN 18 H 0.00 0.11 -0.18 -0.55 8.53 7.92 3iylM1 ASN 18 HA -0.04 0.10 0.48 -0.75 4.76 4.55 3iylM1 ASN 18 HB2 0.01 0.00 -0.01 -0.04 2.88 2.83 3iylM1 ASN 18 HB3 -0.01 -0.16 0.08 -0.04 2.79 2.66 3iylM1 ASN 18 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 3iylM1 ASN 18 HD22 -0.10 -0.03 -0.01 -0.04 7.74 7.57 3iylM1 SER 19 H -0.01 0.12 -0.03 -0.55 8.46 7.99 3iylM1 SER 19 HA 0.04 0.01 0.40 -0.75 4.49 4.17 3iylM1 SER 19 HB2 -0.01 0.00 -0.07 -0.04 3.95 3.83 3iylM1 SER 19 HB3 -0.01 0.28 -0.15 -0.04 3.93 4.02 3iylM1 PHE 20 H 0.17 0.13 0.09 -0.55 8.34 8.17 3iylM1 PHE 20 HA -0.02 0.06 0.64 -0.75 4.62 4.54 3iylM1 PHE 20 HB2 -0.02 0.00 0.10 -0.04 3.15 3.19 3iylM1 PHE 20 HB3 -0.01 0.00 0.14 -0.04 3.06 3.15 3iylM1 PHE 20 HD2 -0.01 0.00 -0.09 -0.04 7.28 7.14 3iylM1 PHE 20 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 3iylM1 PHE 20 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 3iylM1 THR 21 H -0.68 0.11 0.01 -0.55 8.28 7.18 3iylM1 THR 21 HA -0.26 0.08 0.48 -0.75 4.39 3.94 3iylM1 THR 21 HB -0.07 0.12 -0.07 -0.04 4.32 4.27 3iylM1 THR 21 HG23 -0.11 0.03 -0.21 -0.04 1.22 0.89 3iylM1 PRO 22 HA -0.21 0.02 0.45 -0.51 4.44 4.20 3iylM1 PRO 22 HB2 -0.06 0.01 -0.03 -0.04 2.28 2.16 3iylM1 PRO 22 HB3 -0.08 0.03 0.04 -0.04 2.02 1.97 3iylM1 PRO 22 HG2 0.07 0.05 0.03 -0.04 2.03 2.14 3iylM1 PRO 22 HG3 -0.36 0.04 0.04 -0.04 2.03 1.70 3iylM1 PRO 22 HD2 -0.15 0.14 0.13 -0.04 3.68 3.75 3iylM1 PRO 22 HD3 -1.44 0.07 0.02 -0.04 3.65 2.26 3iylM1 THR 23 H -0.08 0.22 0.18 -0.55 8.28 8.05 3iylM1 THR 23 HA -0.05 0.18 0.80 -0.75 4.39 4.57 3iylM1 THR 23 HB -0.05 0.17 0.03 -0.04 4.32 4.42 3iylM1 THR 23 HG23 -0.06 -0.01 0.09 -0.04 1.22 1.20 3iylM1 SER 24 H -0.02 0.24 0.10 -0.55 8.46 8.24 3iylM1 SER 24 HA -0.02 0.07 0.36 -0.75 4.49 4.15 3iylM1 SER 24 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 3iylM1 SER 24 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 3iylM1 ASP 25 H -0.02 -0.10 -0.83 -0.55 8.40 6.90 3iylM1 ASP 25 HA -0.01 0.13 0.45 -0.75 4.63 4.45 3iylM1 ASP 25 HB2 -0.02 -0.07 0.02 -0.04 2.71 2.61 3iylM1 ASP 25 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.63 3iylM1 MET 26 H -0.03 0.32 -0.07 -0.55 8.47 8.15 3iylM1 MET 26 HA -0.02 0.33 1.11 -0.75 4.52 5.19 3iylM1 MET 26 HB2 -0.03 -0.03 -0.11 -0.04 2.15 1.94 3iylM1 MET 26 HB3 -0.03 -0.04 0.05 -0.04 2.03 1.96 3iylM1 MET 26 HG2 -0.02 -0.03 0.02 -0.04 2.63 2.56 3iylM1 MET 26 HG3 -0.02 -0.01 0.10 -0.04 2.56 2.59 3iylM1 MET 26 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.00 3iylM1 THR 27 H -0.01 0.16 -0.16 -0.55 8.28 7.72 3iylM1 THR 27 HA -0.01 -0.10 0.34 -0.75 4.39 3.86 3iylM1 THR 27 HB -0.01 -0.01 0.03 -0.04 4.32 4.29 3iylM1 THR 27 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 3iylM1 SER 28 H -0.01 -0.06 0.03 -0.55 8.46 7.86 3iylM1 SER 28 HA -0.01 0.04 0.31 -0.75 4.49 4.07 3iylM1 SER 28 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 3iylM1 SER 28 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.93 3iylM1 THR 29 H 0.00 -0.04 0.38 -0.55 8.28 8.07 3iylM1 THR 29 HB 0.00 -0.00 -0.39 -0.04 4.32 3.90 3iylM1 THR 29 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 3iylM1 ALA 30 HA 0.01 -0.03 0.19 -0.75 4.34 3.76 3iylM1 ALA 30 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 3iylM1 ALA 31 H 0.00 0.11 0.03 -0.55 8.40 8.00 3iylM1 ALA 31 HA 0.00 0.26 1.03 -0.75 4.34 4.88 3iylM1 ALA 31 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 3iylM1 PRO 32 HA 0.00 0.15 0.74 -0.51 4.44 4.83 3iylM1 PRO 32 HB2 0.00 0.02 0.00 -0.04 2.28 2.27 3iylM1 PRO 32 HB3 0.00 0.03 0.02 -0.04 2.02 2.04 3iylM1 PRO 32 HG2 0.00 -0.04 0.11 -0.04 2.03 2.06 3iylM1 PRO 32 HG3 0.00 0.11 0.02 -0.04 2.03 2.12 3iylM1 PRO 32 HD2 0.00 0.06 0.18 -0.04 3.68 3.87 3iylM1 PRO 32 HD3 0.00 0.33 -0.24 -0.04 3.65 3.71 3iylM1 ALA 33 H 0.00 0.17 0.04 -0.55 8.40 8.07 3iylM1 ALA 33 HA 0.00 0.15 0.32 -0.75 4.34 4.06 3iylM1 ALA 33 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 3iylM1 ILE 34 H 0.00 0.38 -0.54 -0.55 8.25 7.54 3iylM1 ILE 34 HA 0.00 -0.01 0.33 -0.75 4.18 3.75 3iylM1 ILE 34 HB 0.00 0.01 0.04 -0.04 1.89 1.90 3iylM1 ILE 34 HG12 0.00 -0.05 -0.10 -0.04 1.49 1.30 3iylM1 ILE 34 HG13 0.00 0.13 -0.12 -0.04 1.21 1.19 3iylM1 ILE 34 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 3iylM1 ILE 34 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 3iylM1 ASP 35 H 0.00 0.11 0.18 -0.55 8.40 8.14 3iylM1 ASP 35 HA 0.00 0.04 0.61 -0.75 4.63 4.52 3iylM1 ASP 35 HB2 0.00 0.06 0.12 -0.04 2.71 2.84 3iylM1 ASP 35 HB3 0.00 0.04 0.11 -0.04 2.70 2.81 3iylM1 LEU 36 H 0.00 -0.01 0.21 -0.55 8.37 8.03 3iylM1 LEU 36 HA 0.00 0.25 0.78 -0.75 4.35 4.63 3iylM1 LEU 36 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.55 3iylM1 LEU 36 HB3 0.00 -0.01 0.06 -0.04 1.64 1.66 3iylM1 LEU 36 HG 0.00 0.10 -0.43 -0.04 1.64 1.27 3iylM1 LEU 36 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 3iylM1 LEU 36 HD23 0.00 0.12 -0.11 -0.04 0.89 0.86 3iylM1 LYS 37 H 0.00 -0.05 0.12 -0.55 8.42 7.94 3iylM1 LYS 37 HA 0.00 0.14 0.38 -0.75 4.32 4.09 3iylM1 LYS 37 HB2 0.00 -0.06 0.10 -0.04 1.87 1.87 3iylM1 LYS 37 HB3 0.00 0.00 0.05 -0.04 1.79 1.80 3iylM1 LYS 37 HG2 0.00 0.07 0.08 -0.04 1.46 1.57 3iylM1 LYS 37 HG3 0.00 -0.06 0.13 -0.04 1.46 1.49 3iylM1 LYS 37 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 3iylM1 LYS 37 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 3iylM1 LYS 37 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 3iylM1 LYS 37 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 3iylM1 PRO 38 HA 0.00 0.18 0.35 -0.51 4.44 4.45 3iylM1 PRO 38 HB2 0.00 0.05 0.02 -0.04 2.28 2.31 3iylM1 PRO 38 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 3iylM1 PRO 38 HG2 0.00 -0.17 0.07 -0.04 2.03 1.89 3iylM1 PRO 38 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 3iylM1 PRO 38 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 3iylM1 PRO 38 HD3 0.00 0.19 0.22 -0.04 3.65 4.02 3iylM1 GLY 39 H 0.00 0.07 -0.08 -0.55 8.43 7.87 3iylM1 GLY 39 HA2 0.00 0.06 0.39 -0.51 4.01 3.95 3iylM1 GLY 39 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 3iylM1 VAL 40 H 0.00 0.07 -0.25 -0.55 8.24 7.51 3iylM1 VAL 40 HA 0.00 0.10 0.39 -0.75 4.13 3.87 3iylM1 VAL 40 HB 0.00 -0.00 -0.14 -0.04 2.12 1.94 3iylM1 VAL 40 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 3iylM1 VAL 40 HG23 0.00 -0.03 -0.02 -0.04 0.95 0.86 3iylM1 LEU 41 H 0.00 0.58 -0.30 -0.55 8.37 8.11 3iylM1 LEU 41 HA 0.00 0.09 0.60 -0.75 4.35 4.29 3iylM1 LEU 41 HB2 0.00 0.04 -0.21 -0.04 1.64 1.42 3iylM1 LEU 41 HB3 0.00 0.03 -0.12 -0.04 1.64 1.51 3iylM1 LEU 41 HG 0.00 0.11 0.10 -0.04 1.64 1.80 3iylM1 LEU 41 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 3iylM1 LEU 41 HD23 0.00 -0.02 0.09 -0.04 0.89 0.93 3iylM1 ASN 42 H 0.00 0.25 -0.43 -0.55 8.53 7.80 3iylM1 ASN 42 HA 0.00 0.08 0.06 -0.75 4.76 4.14 3iylM1 ASN 42 HB2 0.00 -0.08 0.09 -0.04 2.88 2.85 3iylM1 ASN 42 HB3 0.00 1.10 1.21 -0.04 2.79 5.06 3iylM1 ASN 42 HD21 0.00 -0.06 0.02 -0.04 7.03 6.95 3iylM1 ASN 42 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72