============================================================================= 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. HIS 19 0.900 20.862 8.547 8.732 -99.200 -91.000 TRP 26 1.040 21.906 6.485 21.730 -99.200 -91.000 TRP6 26 1.020 20.134 7.490 22.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ahaA1 SER 35 HA 0.00 0.01 0.24 -0.75 4.49 3.99 3ahaA1 SER 35 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 3ahaA1 SER 35 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 3ahaA1 ASP 36 H 0.00 0.24 0.14 -0.55 8.40 8.23 3ahaA1 ASP 36 HA 0.00 0.10 0.52 -0.75 4.63 4.49 3ahaA1 ASP 36 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 3ahaA1 ASP 36 HB3 0.00 0.03 0.05 -0.04 2.70 2.74 3ahaA1 ILE 37 H 0.00 0.18 -0.09 -0.55 8.25 7.80 3ahaA1 ILE 37 HA 0.00 0.12 0.58 -0.75 4.18 4.13 3ahaA1 ILE 37 HB 0.00 0.02 0.09 -0.04 1.89 1.95 3ahaA1 ILE 37 HG12 0.00 0.03 0.03 -0.04 1.49 1.51 3ahaA1 ILE 37 HG13 0.00 -0.05 0.03 -0.04 1.21 1.15 3ahaA1 ILE 37 HG23 0.00 0.02 -0.12 -0.04 0.93 0.78 3ahaA1 ILE 37 HD13 0.00 0.02 0.01 -0.04 0.88 0.88 3ahaA1 VAL 38 H 0.00 0.15 -0.20 -0.55 8.24 7.64 3ahaA1 VAL 38 HA 0.00 0.05 0.42 -0.75 4.13 3.85 3ahaA1 VAL 38 HB 0.00 0.13 0.12 -0.04 2.12 2.33 3ahaA1 VAL 38 HG13 0.00 0.00 -0.05 -0.04 0.97 0.89 3ahaA1 VAL 38 HG23 0.00 0.00 0.03 -0.04 0.95 0.95 3ahaA1 GLN 39 H 0.00 0.52 -0.17 -0.55 8.47 8.27 3ahaA1 GLN 39 HA 0.00 0.02 0.43 -0.75 4.36 4.06 3ahaA1 GLN 39 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 3ahaA1 GLN 39 HB3 0.00 0.07 0.16 -0.04 2.02 2.21 3ahaA1 GLN 39 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 3ahaA1 GLN 39 HG3 0.00 -0.00 -0.21 -0.04 2.39 2.14 3ahaA1 GLN 39 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 3ahaA1 GLN 39 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 3ahaA1 GLN 40 H 0.00 0.43 -0.28 -0.55 8.47 8.08 3ahaA1 GLN 40 HA 0.00 0.01 0.52 -0.75 4.36 4.13 3ahaA1 GLN 40 HB2 0.00 0.06 0.18 -0.04 2.15 2.34 3ahaA1 GLN 40 HB3 0.00 0.11 0.20 -0.04 2.02 2.30 3ahaA1 GLN 40 HG2 0.00 -0.00 0.02 -0.04 2.40 2.38 3ahaA1 GLN 40 HG3 0.00 -0.04 -0.10 -0.04 2.39 2.21 3ahaA1 GLN 40 HE21 0.00 0.00 0.01 -0.04 6.97 6.95 3ahaA1 GLN 40 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 3ahaA1 GLN 41 H 0.00 0.52 -0.11 -0.55 8.47 8.33 3ahaA1 GLN 41 HA 0.00 -0.01 0.55 -0.75 4.36 4.15 3ahaA1 GLN 41 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 3ahaA1 GLN 41 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 3ahaA1 GLN 41 HG2 0.00 -0.04 0.03 -0.04 2.40 2.34 3ahaA1 GLN 41 HG3 0.00 0.24 0.04 -0.04 2.39 2.63 3ahaA1 GLN 41 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 3ahaA1 GLN 41 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3ahaA1 ASN 42 H 0.00 0.56 -0.12 -0.55 8.53 8.43 3ahaA1 ASN 42 HA 0.00 -0.01 0.48 -0.75 4.76 4.47 3ahaA1 ASN 42 HB2 0.00 0.02 0.14 -0.04 2.88 3.00 3ahaA1 ASN 42 HB3 0.00 0.17 0.22 -0.04 2.79 3.13 3ahaA1 ASN 42 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 3ahaA1 ASN 42 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 3ahaA1 ASN 43 H 0.00 0.55 -0.10 -0.55 8.53 8.44 3ahaA1 ASN 43 HA 0.00 -0.01 0.37 -0.75 4.76 4.36 3ahaA1 ASN 43 HB2 0.00 0.20 0.25 -0.04 2.88 3.29 3ahaA1 ASN 43 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 3ahaA1 ASN 43 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 3ahaA1 ASN 43 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 3ahaA1 LEU 44 H 0.00 0.59 -0.04 -0.55 8.37 8.38 3ahaA1 LEU 44 HA 0.00 0.01 0.45 -0.75 4.35 4.05 3ahaA1 LEU 44 HB2 0.00 0.06 0.14 -0.04 1.64 1.81 3ahaA1 LEU 44 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 3ahaA1 LEU 44 HG 0.00 0.25 0.10 -0.04 1.64 1.95 3ahaA1 LEU 44 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3ahaA1 LEU 44 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3ahaA1 LEU 45 H 0.00 0.67 -0.08 -0.55 8.37 8.42 3ahaA1 LEU 45 HA -0.00 -0.00 0.53 -0.75 4.35 4.12 3ahaA1 LEU 45 HB2 -0.00 0.01 0.13 -0.04 1.64 1.74 3ahaA1 LEU 45 HB3 0.00 0.12 0.18 -0.04 1.64 1.90 3ahaA1 LEU 45 HG 0.00 -0.01 -0.17 -0.04 1.64 1.42 3ahaA1 LEU 45 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 3ahaA1 LEU 45 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 3ahaA1 ARG 46 H 0.01 0.66 -0.07 -0.55 8.46 8.50 3ahaA1 ARG 46 HA 0.01 -0.01 0.50 -0.75 4.34 4.08 3ahaA1 ARG 46 HB2 0.01 0.18 0.20 -0.04 1.90 2.24 3ahaA1 ARG 46 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 3ahaA1 ARG 46 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 3ahaA1 ARG 46 HG3 0.01 0.09 0.08 -0.04 1.67 1.81 3ahaA1 ARG 46 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 3ahaA1 ARG 46 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3ahaA1 ALA 47 H 0.01 0.49 -0.18 -0.55 8.40 8.17 3ahaA1 ALA 47 HA 0.01 -0.00 0.47 -0.75 4.34 4.06 3ahaA1 ALA 47 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 3ahaA1 ILE 48 H 0.00 0.62 -0.03 -0.55 8.25 8.29 3ahaA1 ILE 48 HA -0.00 -0.01 0.44 -0.75 4.18 3.85 3ahaA1 ILE 48 HB -0.01 0.12 0.24 -0.04 1.89 2.20 3ahaA1 ILE 48 HG12 -0.00 -0.05 0.05 -0.04 1.49 1.45 3ahaA1 ILE 48 HG13 -0.00 0.05 0.10 -0.04 1.21 1.33 3ahaA1 ILE 48 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.78 3ahaA1 ILE 48 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 3ahaA1 GLU 49 H -0.00 0.61 -0.15 -0.55 8.60 8.52 3ahaA1 GLU 49 HA -0.07 -0.00 0.46 -0.75 4.29 3.93 3ahaA1 GLU 49 HB2 0.02 0.13 0.21 -0.04 2.09 2.41 3ahaA1 GLU 49 HB3 0.02 -0.05 0.03 -0.04 1.99 1.94 3ahaA1 GLU 49 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.26 3ahaA1 GLU 49 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 3ahaA1 ALA 50 H 0.04 0.60 -0.06 -0.55 8.40 8.43 3ahaA1 ALA 50 HA 0.20 -0.00 0.50 -0.75 4.34 4.29 3ahaA1 ALA 50 HB3 0.05 0.03 0.14 -0.04 1.41 1.58 3ahaA1 GLN 51 H 0.02 0.65 -0.09 -0.55 8.47 8.50 3ahaA1 GLN 51 HA 0.02 -0.02 0.53 -0.75 4.36 4.14 3ahaA1 GLN 51 HB2 0.00 0.13 0.20 -0.04 2.15 2.44 3ahaA1 GLN 51 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 3ahaA1 GLN 51 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 3ahaA1 GLN 51 HG3 0.01 0.10 0.07 -0.04 2.39 2.54 3ahaA1 GLN 51 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 3ahaA1 GLN 51 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3ahaA1 GLN 52 H -0.04 0.55 -0.20 -0.55 8.47 8.24 3ahaA1 GLN 52 HA -0.04 -0.02 0.54 -0.75 4.36 4.09 3ahaA1 GLN 52 HB2 -0.08 0.07 0.15 -0.04 2.15 2.25 3ahaA1 GLN 52 HB3 -0.20 0.14 0.17 -0.04 2.02 2.09 3ahaA1 GLN 52 HG2 -0.09 -0.00 0.02 -0.04 2.40 2.28 3ahaA1 GLN 52 HG3 -0.13 -0.03 -0.08 -0.04 2.39 2.11 3ahaA1 GLN 52 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 3ahaA1 GLN 52 HE22 -0.03 0.00 0.01 -0.04 7.69 7.64 3ahaA1 HIS 53 H -0.09 0.46 -0.11 -0.55 8.41 8.13 3ahaA1 HIS 53 HA -0.00 0.00 0.56 -0.75 4.63 4.43 3ahaA1 HIS 53 HB2 -0.01 0.19 0.23 -0.04 3.26 3.63 3ahaA1 HIS 53 HB3 -0.02 -0.05 0.05 -0.04 3.20 3.14 3ahaA1 HIS 53 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.85 3ahaA1 HIS 53 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 3ahaA1 LEU 54 H 0.08 0.49 -0.10 -0.55 8.37 8.29 3ahaA1 LEU 54 HA 0.05 0.00 0.49 -0.75 4.35 4.14 3ahaA1 LEU 54 HB2 0.03 0.13 0.24 -0.04 1.64 2.01 3ahaA1 LEU 54 HB3 0.03 -0.04 0.01 -0.04 1.64 1.61 3ahaA1 LEU 54 HG 0.04 0.06 0.05 -0.04 1.64 1.75 3ahaA1 LEU 54 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3ahaA1 LEU 54 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 3ahaA1 LEU 55 H 0.02 0.66 -0.04 -0.55 8.37 8.46 3ahaA1 LEU 55 HA 0.03 -0.02 0.49 -0.75 4.35 4.11 3ahaA1 LEU 55 HB2 0.00 0.12 0.25 -0.04 1.64 1.97 3ahaA1 LEU 55 HB3 0.02 -0.04 0.01 -0.04 1.64 1.58 3ahaA1 LEU 55 HG 0.01 0.04 0.06 -0.04 1.64 1.72 3ahaA1 LEU 55 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3ahaA1 LEU 55 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 3ahaA1 GLN 56 H 0.03 0.70 -0.05 -0.55 8.47 8.60 3ahaA1 GLN 56 HA 0.06 -0.02 0.49 -0.75 4.36 4.14 3ahaA1 GLN 56 HB2 0.05 0.13 0.21 -0.04 2.15 2.50 3ahaA1 GLN 56 HB3 0.06 -0.05 0.05 -0.04 2.02 2.04 3ahaA1 GLN 56 HG2 -0.00 0.11 0.09 -0.04 2.40 2.55 3ahaA1 GLN 56 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 3ahaA1 GLN 56 HE21 0.05 -0.01 0.03 -0.04 6.97 7.00 3ahaA1 GLN 56 HE22 0.07 0.01 0.05 -0.04 7.69 7.77 3ahaA1 LEU 57 H 0.06 0.56 -0.18 -0.55 8.37 8.26 3ahaA1 LEU 57 HA 0.08 -0.02 0.51 -0.75 4.35 4.18 3ahaA1 LEU 57 HB2 0.04 0.17 0.23 -0.04 1.64 2.04 3ahaA1 LEU 57 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 3ahaA1 LEU 57 HG 0.01 0.11 0.10 -0.04 1.64 1.82 3ahaA1 LEU 57 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 3ahaA1 LEU 57 HD23 -0.15 -0.02 0.03 -0.04 0.89 0.71 3ahaA1 THR 58 H 0.08 0.59 -0.03 -0.55 8.28 8.37 3ahaA1 THR 58 HA 0.11 0.00 0.47 -0.75 4.39 4.22 3ahaA1 THR 58 HB 0.05 -0.06 0.07 -0.04 4.32 4.34 3ahaA1 THR 58 HG23 0.05 0.05 0.04 -0.04 1.22 1.32 3ahaA1 VAL 59 H 0.09 0.63 -0.08 -0.55 8.24 8.33 3ahaA1 VAL 59 HA 0.05 -0.01 0.50 -0.75 4.13 3.92 3ahaA1 VAL 59 HB 0.09 0.12 0.19 -0.04 2.12 2.48 3ahaA1 VAL 59 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.88 3ahaA1 VAL 59 HG23 0.04 0.03 0.04 -0.04 0.95 1.02 3ahaA1 TRP 60 H 0.28 0.64 -0.04 -0.55 7.97 8.29 3ahaA1 TRP 60 HA 0.01 -0.01 0.44 -0.75 4.62 4.29 3ahaA1 TRP 60 HB2 0.01 0.02 0.15 -0.04 3.23 3.37 3ahaA1 TRP 60 HB3 0.01 0.14 0.22 -0.04 3.23 3.55 3ahaA1 TRP 60 HD1 0.01 -0.01 0.03 -0.04 7.22 7.21 3ahaA1 TRP 60 HE1 0.00 -0.01 -0.00 -0.04 10.20 10.15 3ahaA1 TRP 60 HE3 0.01 0.10 -0.12 -0.04 7.59 7.53 3ahaA1 TRP 60 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 3ahaA1 TRP 60 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 3ahaA1 TRP 60 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 3ahaA1 GLY 61 H 0.34 0.56 -0.16 -0.55 8.43 8.61 3ahaA1 GLY 61 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 3ahaA1 GLY 61 HA3 0.17 0.07 0.32 -0.51 4.01 4.06 3ahaA1 ILE 62 H 0.02 0.62 -0.05 -0.55 8.25 8.29 3ahaA1 ILE 62 HA -0.04 -0.00 0.50 -0.75 4.18 3.88 3ahaA1 ILE 62 HB -0.01 0.10 0.19 -0.04 1.89 2.14 3ahaA1 ILE 62 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 3ahaA1 ILE 62 HG13 0.02 0.09 0.12 -0.04 1.21 1.39 3ahaA1 ILE 62 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3ahaA1 ILE 62 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.81 3ahaA1 LYS 63 H -0.10 0.63 -0.11 -0.55 8.42 8.27 3ahaA1 LYS 63 HA -0.10 -0.01 0.44 -0.75 4.32 3.89 3ahaA1 LYS 63 HB2 -0.19 0.16 0.19 -0.04 1.87 1.99 3ahaA1 LYS 63 HB3 -0.16 -0.05 0.02 -0.04 1.79 1.56 3ahaA1 LYS 63 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.36 3ahaA1 LYS 63 HG3 -0.04 0.09 0.07 -0.04 1.46 1.54 3ahaA1 LYS 63 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 3ahaA1 LYS 63 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 3ahaA1 LYS 63 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3ahaA1 LYS 63 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 3ahaA1 GLN 64 H -0.45 0.52 -0.14 -0.55 8.47 7.86 3ahaA1 GLN 64 HA -0.33 0.02 0.46 -0.75 4.36 3.76 3ahaA1 GLN 64 HB2 -0.54 0.12 0.16 -0.04 2.15 1.85 3ahaA1 GLN 64 HB3 -0.41 -0.05 0.00 -0.04 2.02 1.53 3ahaA1 GLN 64 HG2 -1.54 0.19 0.08 -0.04 2.40 1.09 3ahaA1 GLN 64 HG3 -2.31 -0.05 -0.01 -0.04 2.39 -0.03 3ahaA1 GLN 64 HE21 -0.14 -0.02 0.01 -0.04 6.97 6.78 3ahaA1 GLN 64 HE22 -0.29 0.01 0.01 -0.04 7.69 7.38 3ahaA1 LEU 65 H -0.17 0.51 -0.08 -0.55 8.37 8.08 3ahaA1 LEU 65 HA -0.08 0.02 0.49 -0.75 4.35 4.02 3ahaA1 LEU 65 HB2 -0.06 0.09 0.19 -0.04 1.64 1.82 3ahaA1 LEU 65 HB3 -0.05 -0.06 0.05 -0.04 1.64 1.54 3ahaA1 LEU 65 HG -0.08 0.24 0.13 -0.04 1.64 1.89 3ahaA1 LEU 65 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3ahaA1 LEU 65 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 3ahaA1 GLN 66 H -0.09 0.71 -0.06 -0.55 8.47 8.48 3ahaA1 GLN 66 HA -0.05 -0.03 0.43 -0.75 4.36 3.96 3ahaA1 GLN 66 HB2 -0.05 -0.00 0.11 -0.04 2.15 2.17 3ahaA1 GLN 66 HB3 -0.07 0.08 0.16 -0.04 2.02 2.15 3ahaA1 GLN 66 HG2 -0.04 0.01 -0.13 -0.04 2.40 2.20 3ahaA1 GLN 66 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.28 3ahaA1 GLN 66 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 3ahaA1 GLN 66 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.57 3ahaA1 ALA 67 H -0.10 0.52 -0.19 -0.55 8.40 8.09 3ahaA1 ALA 67 HA -0.05 -0.02 0.33 -0.75 4.34 3.85 3ahaA1 ALA 67 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 3ahaA1 ARG 68 H -0.07 0.26 -0.45 -0.55 8.46 7.65 3ahaA1 ARG 68 HA -0.04 0.07 0.59 -0.75 4.34 4.21 3ahaA1 ARG 68 HB2 -0.05 0.06 0.15 -0.04 1.90 2.02 3ahaA1 ARG 68 HB3 -0.03 -0.07 0.01 -0.04 1.80 1.67 3ahaA1 ARG 68 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.53 3ahaA1 ARG 68 HG3 -0.07 0.13 0.04 -0.04 1.67 1.72 3ahaA1 ARG 68 HD2 -0.07 0.01 -0.04 -0.04 3.22 3.08 3ahaA1 ARG 68 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 3ahaA1 ILE 69 H -0.04 0.59 0.01 -0.55 8.25 8.26 3ahaA1 ILE 69 HA -0.02 0.10 0.43 -0.75 4.18 3.93 3ahaA1 ILE 69 HB -0.02 -0.06 0.03 -0.04 1.89 1.80 3ahaA1 ILE 69 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 3ahaA1 ILE 69 HG13 -0.02 -0.06 0.02 -0.04 1.21 1.12 3ahaA1 ILE 69 HG23 -0.03 0.06 0.05 -0.04 0.93 0.97 3ahaA1 ILE 69 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.84