============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 45.955 3.529 103.392 -99.200 -91.000 TYR 4 0.840 43.291 0.534 108.857 -99.200 -91.000 PHE 24 1.000 19.732 26.272 113.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1na1D1 ILE 29 HA -0.14 -0.07 0.19 -0.75 4.18 3.41 1na1D1 ILE 29 HB -0.16 -0.03 0.03 -0.04 1.89 1.69 1na1D1 ILE 29 HG12 -0.05 -0.00 -0.02 -0.04 1.49 1.38 1na1D1 ILE 29 HG13 -0.07 0.00 0.01 -0.04 1.21 1.11 1na1D1 ILE 29 HG23 -0.30 -0.02 -0.33 -0.04 0.93 0.25 1na1D1 ILE 29 HD13 -0.04 -0.00 0.01 -0.04 0.88 0.81 1na1D1 ASN 30 H -0.17 0.13 0.06 -0.55 8.53 8.00 1na1D1 ASN 30 HA -0.32 0.10 0.81 -0.75 4.76 4.60 1na1D1 ASN 30 HB2 -0.08 -0.00 0.13 -0.04 2.88 2.89 1na1D1 ASN 30 HB3 -0.04 0.08 -0.02 -0.04 2.79 2.76 1na1D1 ASN 30 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.95 1na1D1 ASN 30 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1na1D1 TYR 31 H -0.45 0.17 0.15 -0.55 8.29 7.61 1na1D1 TYR 31 HA -0.17 0.11 0.44 -0.75 4.56 4.18 1na1D1 TYR 31 HB2 -0.68 -0.02 0.03 -0.04 3.06 2.36 1na1D1 TYR 31 HB3 -0.43 -0.02 0.06 -0.04 2.98 2.55 1na1D1 TYR 31 HD2 -0.08 -0.01 0.00 -0.04 7.15 7.02 1na1D1 TYR 31 HE2 -0.02 -0.02 -0.00 -0.04 6.85 6.76 1na1D1 TYR 32 H 0.06 0.06 -0.13 -0.55 8.29 7.73 1na1D1 TYR 32 HA 0.05 0.22 0.97 -0.75 4.56 5.05 1na1D1 TYR 32 HB2 0.04 0.07 -0.03 -0.04 3.06 3.10 1na1D1 TYR 32 HB3 0.03 -0.14 0.07 -0.04 2.98 2.90 1na1D1 TYR 32 HD2 0.07 0.03 -0.00 -0.04 7.15 7.20 1na1D1 TYR 32 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 1na1D1 LYS 33 H 0.18 0.08 0.14 -0.55 8.42 8.26 1na1D1 LYS 33 HA 0.05 0.17 0.44 -0.75 4.32 4.23 1na1D1 LYS 33 HB2 0.06 0.04 0.10 -0.04 1.87 2.04 1na1D1 LYS 33 HB3 0.07 -0.07 0.13 -0.04 1.79 1.89 1na1D1 LYS 33 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.25 1na1D1 LYS 33 HG3 0.03 0.04 0.03 -0.04 1.46 1.52 1na1D1 LYS 33 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1na1D1 LYS 33 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1na1D1 LYS 33 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1na1D1 LYS 33 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 1na1D1 ASP 34 H 0.08 -0.00 -0.04 -0.55 8.40 7.90 1na1D1 ASP 34 HA 0.03 0.19 0.62 -0.75 4.63 4.72 1na1D1 ASP 34 HB2 0.02 -0.04 0.01 -0.04 2.71 2.65 1na1D1 ASP 34 HB3 0.01 -0.06 0.09 -0.04 2.70 2.70 1na1D1 ALA 35 H 0.02 0.14 0.17 -0.55 8.40 8.18 1na1D1 ALA 35 HA 0.02 0.17 0.39 -0.75 4.34 4.17 1na1D1 ALA 35 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1na1D1 ALA 36 H 0.01 0.01 -0.09 -0.55 8.40 7.78 1na1D1 ALA 36 HA 0.00 0.11 0.32 -0.75 4.34 4.02 1na1D1 ALA 36 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1na1D1 SER 37 H 0.01 0.09 -0.56 -0.55 8.46 7.46 1na1D1 SER 37 HA -0.02 0.13 0.47 -0.75 4.49 4.31 1na1D1 SER 37 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 1na1D1 SER 37 HB3 -0.14 -0.06 0.01 -0.04 3.93 3.70 1na1D1 THR 38 H 0.03 0.45 -0.36 -0.55 8.28 7.85 1na1D1 THR 38 HA 0.06 -0.01 0.52 -0.75 4.39 4.20 1na1D1 THR 38 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 1na1D1 THR 38 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1na1D1 SER 39 H 0.03 0.05 0.12 -0.55 8.46 8.11 1na1D1 SER 39 HA 0.03 0.13 0.52 -0.75 4.49 4.41 1na1D1 SER 39 HB2 0.02 -0.15 0.18 -0.04 3.95 3.96 1na1D1 SER 39 HB3 0.04 0.02 0.11 -0.04 3.93 4.06 1na1D1 SER 40 H 0.02 0.05 0.12 -0.55 8.46 8.10 1na1D1 SER 40 HA 0.01 0.03 0.36 -0.75 4.49 4.14 1na1D1 SER 40 HB2 0.01 0.01 0.11 -0.04 3.95 4.05 1na1D1 SER 40 HB3 0.01 -0.10 -0.01 -0.04 3.93 3.79 1na1D1 ALA 41 H 0.01 0.06 0.14 -0.55 8.40 8.06 1na1D1 ALA 41 HA 0.00 0.14 0.35 -0.75 4.34 4.09 1na1D1 ALA 41 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1na1D1 GLY 42 H 0.01 -0.08 -0.30 -0.55 8.43 7.51 1na1D1 GLY 42 HA2 0.00 -0.09 0.32 -0.51 4.01 3.74 1na1D1 GLY 42 HA3 0.00 0.23 0.56 -0.51 4.01 4.30 1na1D1 GLN 43 H 0.00 0.08 0.08 -0.55 8.47 8.08 1na1D1 GLN 43 HA 0.01 -0.11 0.30 -0.75 4.36 3.81 1na1D1 GLN 43 HB2 0.01 0.01 0.13 -0.04 2.15 2.25 1na1D1 GLN 43 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1na1D1 GLN 43 HG2 0.01 -0.12 -0.26 -0.04 2.40 1.99 1na1D1 GLN 43 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1na1D1 GLN 43 HE21 0.01 0.06 -0.01 -0.04 6.97 6.98 1na1D1 GLN 43 HE22 0.01 -0.09 -0.01 -0.04 7.69 7.55 1na1D1 SER 44 H 0.01 0.04 0.11 -0.55 8.46 8.07 1na1D1 SER 44 HA 0.01 0.18 0.37 -0.75 4.49 4.29 1na1D1 SER 44 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 1na1D1 SER 44 HB3 0.01 -0.13 0.11 -0.04 3.93 3.88 1na1D1 LEU 45 H 0.01 -0.05 -0.24 -0.55 8.37 7.54 1na1D1 LEU 45 HA 0.01 -0.04 0.20 -0.75 4.35 3.76 1na1D1 LEU 45 HB2 0.01 0.02 -0.21 -0.04 1.64 1.41 1na1D1 LEU 45 HB3 0.00 0.23 -0.12 -0.04 1.64 1.71 1na1D1 LEU 45 HG 0.00 0.01 0.09 -0.04 1.64 1.71 1na1D1 LEU 45 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1na1D1 LEU 45 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1na1D1 SER 46 H 0.01 -0.13 -0.25 -0.55 8.46 7.55 1na1D1 SER 46 HA 0.01 0.25 0.78 -0.75 4.49 4.78 1na1D1 SER 46 HB2 0.02 -0.22 0.10 -0.04 3.95 3.81 1na1D1 SER 46 HB3 0.01 0.01 -0.01 -0.04 3.93 3.89 1na1D1 MET 47 H 0.02 0.01 0.06 -0.55 8.47 8.02 1na1D1 MET 47 HA 0.04 -0.05 0.35 -0.75 4.52 4.10 1na1D1 MET 47 HB2 0.01 0.20 -0.35 -0.04 2.15 1.97 1na1D1 MET 47 HB3 0.02 0.03 0.13 -0.04 2.03 2.17 1na1D1 MET 47 HG2 0.02 -0.06 0.01 -0.04 2.63 2.56 1na1D1 MET 47 HG3 0.02 -0.01 -0.10 -0.04 2.56 2.42 1na1D1 MET 47 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1na1D1 ASP 48 H 0.03 0.11 -0.01 -0.55 8.40 7.99 1na1D1 ASP 48 HA 0.01 0.29 0.92 -0.75 4.63 5.10 1na1D1 ASP 48 HB2 -0.01 0.13 -0.11 -0.04 2.71 2.68 1na1D1 ASP 48 HB3 -0.02 -0.02 0.13 -0.04 2.70 2.75 1na1D1 PRO 49 HA 0.20 0.12 0.50 -0.51 4.44 4.74 1na1D1 PRO 49 HB2 0.08 0.03 0.04 -0.04 2.28 2.40 1na1D1 PRO 49 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 1na1D1 PRO 49 HG2 0.03 0.03 0.03 -0.04 2.03 2.07 1na1D1 PRO 49 HG3 0.04 0.10 0.03 -0.04 2.03 2.15 1na1D1 PRO 49 HD2 0.02 0.18 0.18 -0.04 3.68 4.03 1na1D1 PRO 49 HD3 0.04 0.17 -0.11 -0.04 3.65 3.70 1na1D1 SER 50 H -0.00 0.17 -0.27 -0.55 8.46 7.82 1na1D1 SER 50 HA 0.00 -0.00 0.33 -0.75 4.49 4.07 1na1D1 SER 50 HB2 -0.02 0.08 0.06 -0.04 3.95 4.04 1na1D1 SER 50 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1na1D1 LYS 51 H -0.19 0.23 -0.35 -0.55 8.42 7.55 1na1D1 LYS 51 HA -0.18 0.14 0.32 -0.75 4.32 3.85 1na1D1 LYS 51 HB2 -0.34 0.03 0.11 -0.04 1.87 1.63 1na1D1 LYS 51 HB3 -0.25 -0.03 0.05 -0.04 1.79 1.52 1na1D1 LYS 51 HG2 -0.65 0.07 0.01 -0.04 1.46 0.86 1na1D1 LYS 51 HG3 -1.86 0.03 -0.25 -0.04 1.46 -0.66 1na1D1 LYS 51 HD2 -0.45 -0.02 -0.03 -0.04 1.69 1.15 1na1D1 LYS 51 HD3 -0.35 0.01 -0.01 -0.04 1.68 1.30 1na1D1 LYS 51 HE2 -0.11 -0.00 0.00 -0.04 2.99 2.83 1na1D1 LYS 51 HE3 -0.17 -0.00 0.01 -0.04 2.99 2.79 1na1D1 PHE 52 H -0.05 0.31 -0.41 -0.55 8.34 7.63 1na1D1 PHE 52 HA 0.00 0.21 0.90 -0.75 4.62 4.98 1na1D1 PHE 52 HB2 0.00 0.04 0.07 -0.04 3.15 3.21 1na1D1 PHE 52 HB3 0.00 -0.01 0.03 -0.04 3.06 3.04 1na1D1 PHE 52 HD2 0.00 0.03 0.01 -0.04 7.28 7.27 1na1D1 PHE 52 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 1na1D1 PHE 52 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 1na1D1 THR 53 H 0.10 0.32 0.16 -0.55 8.28 8.31 1na1D1 THR 53 HA 0.07 0.15 0.68 -0.75 4.39 4.54 1na1D1 THR 53 HB 0.04 0.00 0.02 -0.04 4.32 4.34 1na1D1 THR 53 HG23 0.08 0.02 -0.02 -0.04 1.22 1.26 1na1D1 GLU 54 H 0.01 0.44 0.02 -0.55 8.60 8.53 1na1D1 GLU 54 HA 0.01 0.24 0.94 -0.75 4.29 4.72 1na1D1 GLU 54 HB2 -0.01 -0.02 0.19 -0.04 2.09 2.21 1na1D1 GLU 54 HB3 -0.00 -0.04 0.19 -0.04 1.99 2.09 1na1D1 GLU 54 HG2 0.01 0.11 -0.10 -0.04 2.34 2.32 1na1D1 GLU 54 HG3 0.01 -0.14 -0.34 -0.04 2.34 1.83 1na1D1 PRO 55 HA -0.03 0.13 0.47 -0.51 4.44 4.50 1na1D1 PRO 55 HB2 -0.00 -0.04 0.16 -0.04 2.28 2.36 1na1D1 PRO 55 HB3 -0.02 0.17 -0.00 -0.04 2.02 2.13 1na1D1 PRO 55 HG2 0.02 -0.03 -0.13 -0.04 2.03 1.84 1na1D1 PRO 55 HG3 0.04 0.07 -0.05 -0.04 2.03 2.04 1na1D1 PRO 55 HD2 0.02 0.21 -0.49 -0.04 3.68 3.38 1na1D1 PRO 55 HD3 0.03 -0.00 -0.77 -0.04 3.65 2.86 1na1D1 VAL 56 H -0.01 0.35 -0.73 -0.55 8.24 7.30 1na1D1 VAL 56 HA -0.00 0.13 0.68 -0.75 4.13 4.19 1na1D1 VAL 56 HB -0.00 -0.07 -0.03 -0.04 2.12 1.98 1na1D1 VAL 56 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.81 1na1D1 VAL 56 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.65 1na1D1 LYS 57 H -0.00 0.09 0.11 -0.55 8.42 8.06 1na1D1 LYS 57 HA -0.01 0.15 0.50 -0.75 4.32 4.21 1na1D1 LYS 57 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1na1D1 LYS 57 HB3 -0.00 -0.05 0.13 -0.04 1.79 1.82 1na1D1 LYS 57 HG2 -0.00 0.00 -0.30 -0.04 1.46 1.12 1na1D1 LYS 57 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 1na1D1 LYS 57 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 1na1D1 LYS 57 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1na1D1 LYS 57 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1na1D1 LYS 57 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1na1D1 ASP 58 H -0.00 0.08 0.00 -0.55 8.40 7.93 1na1D1 ASP 58 HA -0.00 0.13 0.85 -0.75 4.63 4.86 1na1D1 ASP 58 HB2 -0.00 0.00 0.13 -0.04 2.71 2.80 1na1D1 ASP 58 HB3 -0.00 0.06 0.02 -0.04 2.70 2.75 1na1D1 LEU 59 H -0.00 0.15 0.06 -0.55 8.37 8.03 1na1D1 LEU 59 HA -0.00 0.02 0.27 -0.75 4.35 3.88 1na1D1 LEU 59 HB2 -0.01 0.04 0.09 -0.04 1.64 1.73 1na1D1 LEU 59 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 1na1D1 LEU 59 HG -0.00 -0.00 -0.41 -0.04 1.64 1.18 1na1D1 LEU 59 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1na1D1 LEU 59 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1na1D1 MET 60 H -0.00 0.14 0.13 -0.55 8.47 8.18 1na1D1 MET 60 HA -0.00 0.21 0.99 -0.75 4.52 4.96 1na1D1 MET 60 HB2 0.00 -0.07 0.13 -0.04 2.15 2.17 1na1D1 MET 60 HB3 0.00 0.03 -0.05 -0.04 2.03 1.97 1na1D1 MET 60 HG2 0.00 0.10 0.00 -0.04 2.63 2.69 1na1D1 MET 60 HG3 0.00 0.09 -0.08 -0.04 2.56 2.54 1na1D1 MET 60 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.04 1na1D1 LEU 61 H -0.00 0.19 0.04 -0.55 8.37 8.06 1na1D1 LEU 61 HA 0.00 0.08 0.64 -0.75 4.35 4.31 1na1D1 LEU 61 HB2 -0.00 0.01 0.08 -0.04 1.64 1.68 1na1D1 LEU 61 HB3 0.00 0.07 -0.12 -0.04 1.64 1.55 1na1D1 LEU 61 HG -0.00 0.02 0.00 -0.04 1.64 1.62 1na1D1 LEU 61 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 1na1D1 LEU 61 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.82 1na1D1 LYS 62 H 0.00 0.12 0.17 -0.55 8.42 8.15 1na1D1 LYS 62 HA 0.00 0.05 0.42 -0.75 4.32 4.04 1na1D1 LYS 62 HB2 0.00 0.03 0.15 -0.04 1.87 2.00 1na1D1 LYS 62 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 1na1D1 LYS 62 HG2 0.00 0.02 -0.09 -0.04 1.46 1.35 1na1D1 LYS 62 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1na1D1 LYS 62 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 1na1D1 LYS 62 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1na1D1 LYS 62 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1na1D1 LYS 62 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1na1D1 GLY 63 H 0.00 0.15 0.14 -0.55 8.43 8.18 1na1D1 GLY 63 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 1na1D1 GLY 63 HA3 0.00 0.15 0.67 -0.51 4.01 4.32 1na1D1 ALA 64 H 0.00 0.45 -0.46 -0.55 8.40 7.84 1na1D1 ALA 64 HA 0.00 0.12 0.65 -0.75 4.34 4.35 1na1D1 ALA 64 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1na1D1 PRO 65 HA 0.00 -0.04 0.36 -0.51 4.44 4.25 1na1D1 PRO 65 HB2 0.00 0.15 -0.18 -0.04 2.28 2.22 1na1D1 PRO 65 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1na1D1 PRO 65 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 1na1D1 PRO 65 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1na1D1 PRO 65 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 1na1D1 PRO 65 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 1na1D1 ALA 66 H 0.00 0.08 0.15 -0.55 8.40 8.09 1na1D1 ALA 66 HA 0.00 0.10 0.38 -0.75 4.34 4.06 1na1D1 ALA 66 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1na1D1 LEU 67 H 0.00 0.09 -0.24 -0.55 8.37 7.68 1na1D1 LEU 67 HA 0.00 0.14 0.82 -0.75 4.35 4.56 1na1D1 LEU 67 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 1na1D1 LEU 67 HB3 0.00 0.06 0.01 -0.04 1.64 1.67 1na1D1 LEU 67 HG 0.00 -0.11 -0.23 -0.04 1.64 1.27 1na1D1 LEU 67 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1na1D1 LEU 67 HD23 0.00 0.05 -0.05 -0.04 0.89 0.86 1na1D1 ASN 68 H 0.00 0.14 -0.08 -0.55 8.53 8.04 1na1D1 ASN 68 HA 0.00 0.21 0.60 -0.75 4.76 4.81 1na1D1 ASN 68 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 1na1D1 ASN 68 HB3 0.00 0.08 -0.04 -0.04 2.79 2.79 1na1D1 ASN 68 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1na1D1 ASN 68 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69