============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 2 0.840 61.473 1.228 47.219 -99.200 -91.000 PHE 3 1.000 60.895 -3.036 41.965 -99.200 -91.000 PHE 13 1.000 46.214 -7.929 49.653 -99.200 -91.000 TYR 19 0.840 49.569 -15.076 44.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1uC1 GLU 26 H -0.20 0.10 0.07 -0.55 8.60 8.03 1a1uC1 GLU 26 HA -0.21 -0.12 0.19 -0.75 4.29 3.40 1a1uC1 GLU 26 HB2 -0.15 0.03 -0.05 -0.04 2.09 1.87 1a1uC1 GLU 26 HB3 -0.10 -0.05 -0.17 -0.04 1.99 1.63 1a1uC1 GLU 26 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.22 1a1uC1 GLU 26 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 1a1uC1 TYR 27 H -0.08 0.08 0.05 -0.55 8.29 7.80 1a1uC1 TYR 27 HA -0.51 0.16 0.63 -0.75 4.56 4.08 1a1uC1 TYR 27 HB2 0.03 -0.04 0.22 -0.04 3.06 3.23 1a1uC1 TYR 27 HB3 0.14 0.04 0.05 -0.04 2.98 3.16 1a1uC1 TYR 27 HD2 0.03 0.00 0.05 -0.04 7.15 7.18 1a1uC1 TYR 27 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1a1uC1 PHE 28 H 0.11 0.23 0.13 -0.55 8.34 8.26 1a1uC1 PHE 28 HA 0.05 0.12 0.48 -0.75 4.62 4.51 1a1uC1 PHE 28 HB2 0.07 -0.03 -0.12 -0.04 3.15 3.02 1a1uC1 PHE 28 HB3 0.05 0.00 0.03 -0.04 3.06 3.10 1a1uC1 PHE 28 HD2 0.08 -0.05 -0.06 -0.04 7.28 7.21 1a1uC1 PHE 28 HE2 0.11 -0.03 -0.02 -0.04 7.38 7.40 1a1uC1 PHE 28 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.33 1a1uC1 THR 29 H 0.14 0.34 0.13 -0.55 8.28 8.34 1a1uC1 THR 29 HA 0.12 0.11 0.47 -0.75 4.39 4.34 1a1uC1 THR 29 HB 0.06 0.09 -0.37 -0.04 4.32 4.06 1a1uC1 THR 29 HG23 0.01 -0.02 -0.17 -0.04 1.22 1.00 1a1uC1 LEU 30 H 0.08 0.20 0.07 -0.55 8.37 8.17 1a1uC1 LEU 30 HA 0.06 0.14 0.94 -0.75 4.35 4.74 1a1uC1 LEU 30 HB2 0.10 -0.03 0.18 -0.04 1.64 1.85 1a1uC1 LEU 30 HB3 0.08 0.11 0.04 -0.04 1.64 1.83 1a1uC1 LEU 30 HG 0.09 -0.00 -0.02 -0.04 1.64 1.67 1a1uC1 LEU 30 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 1a1uC1 LEU 30 HD23 0.13 0.02 0.01 -0.04 0.89 1.01 1a1uC1 GLN 31 H 0.02 0.25 0.00 -0.55 8.47 8.19 1a1uC1 GLN 31 HA -0.05 0.04 0.46 -0.75 4.36 4.06 1a1uC1 GLN 31 HB2 -0.01 0.05 0.03 -0.04 2.15 2.18 1a1uC1 GLN 31 HB3 -0.01 0.08 -0.04 -0.04 2.02 2.01 1a1uC1 GLN 31 HG2 -0.04 0.04 -0.08 -0.04 2.40 2.28 1a1uC1 GLN 31 HG3 -0.07 -0.13 0.07 -0.04 2.39 2.22 1a1uC1 GLN 31 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.93 1a1uC1 GLN 31 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1a1uC1 ILE 32 H -0.07 -0.00 0.08 -0.55 8.25 7.71 1a1uC1 ILE 32 HA -0.01 0.29 0.90 -0.75 4.18 4.60 1a1uC1 ILE 32 HB -0.01 -0.11 -0.07 -0.04 1.89 1.65 1a1uC1 ILE 32 HG12 -0.17 -0.11 0.01 -0.04 1.49 1.19 1a1uC1 ILE 32 HG13 -0.07 -0.05 -0.03 -0.04 1.21 1.03 1a1uC1 ILE 32 HG23 0.03 0.05 -0.24 -0.04 0.93 0.72 1a1uC1 ILE 32 HD13 0.10 0.08 -0.18 -0.04 0.88 0.84 1a1uC1 ARG 33 H -0.07 0.02 0.11 -0.55 8.46 7.97 1a1uC1 ARG 33 HA -0.04 -0.06 0.38 -0.75 4.34 3.87 1a1uC1 ARG 33 HB2 -0.02 0.03 -0.43 -0.04 1.90 1.44 1a1uC1 ARG 33 HB3 -0.01 0.10 0.38 -0.04 1.80 2.23 1a1uC1 ARG 33 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1a1uC1 ARG 33 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.55 1a1uC1 ARG 33 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 1a1uC1 ARG 33 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1a1uC1 GLY 34 H -0.03 0.06 0.07 -0.55 8.43 7.99 1a1uC1 GLY 34 HA2 -0.00 0.04 0.38 -0.51 4.01 3.92 1a1uC1 GLY 34 HA3 0.00 0.26 0.78 -0.51 4.01 4.55 1a1uC1 ARG 35 H 0.01 0.22 0.15 -0.55 8.46 8.29 1a1uC1 ARG 35 HA 0.05 0.12 0.45 -0.75 4.34 4.21 1a1uC1 ARG 35 HB2 0.02 0.05 0.21 -0.04 1.90 2.13 1a1uC1 ARG 35 HB3 0.02 -0.01 0.19 -0.04 1.80 1.96 1a1uC1 ARG 35 HG2 0.05 0.00 0.09 -0.04 1.67 1.77 1a1uC1 ARG 35 HG3 0.02 0.06 0.06 -0.04 1.67 1.78 1a1uC1 ARG 35 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 1a1uC1 ARG 35 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 1a1uC1 GLU 36 H 0.02 0.17 0.07 -0.55 8.60 8.32 1a1uC1 GLU 36 HA 0.02 0.07 0.33 -0.75 4.29 3.96 1a1uC1 GLU 36 HB2 0.01 -0.04 0.12 -0.04 2.09 2.15 1a1uC1 GLU 36 HB3 0.01 0.11 -0.12 -0.04 1.99 1.95 1a1uC1 GLU 36 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 1a1uC1 GLU 36 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1a1uC1 ARG 37 H 0.03 -0.06 -1.13 -0.55 8.46 6.76 1a1uC1 ARG 37 HA 0.02 0.09 0.43 -0.75 4.34 4.13 1a1uC1 ARG 37 HB2 0.02 0.05 -0.46 -0.04 1.90 1.47 1a1uC1 ARG 37 HB3 0.02 -0.06 -0.35 -0.04 1.80 1.36 1a1uC1 ARG 37 HG2 0.01 -0.07 -0.08 -0.04 1.67 1.48 1a1uC1 ARG 37 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 1a1uC1 ARG 37 HD2 0.00 0.15 0.03 -0.04 3.22 3.36 1a1uC1 ARG 37 HD3 0.00 0.01 -0.18 -0.04 3.22 3.02 1a1uC1 PHE 38 H 0.14 0.48 -0.02 -0.55 8.34 8.39 1a1uC1 PHE 38 HA -0.08 0.08 0.42 -0.75 4.62 4.29 1a1uC1 PHE 38 HB2 -0.03 -0.04 0.16 -0.04 3.15 3.20 1a1uC1 PHE 38 HB3 -0.03 0.02 0.13 -0.04 3.06 3.14 1a1uC1 PHE 38 HD2 -0.05 0.01 0.03 -0.04 7.28 7.22 1a1uC1 PHE 38 HE2 -0.03 0.04 -0.01 -0.04 7.38 7.34 1a1uC1 PHE 38 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 1a1uC1 GLU 39 H 0.09 0.43 -0.11 -0.55 8.60 8.46 1a1uC1 GLU 39 HA -0.12 0.05 0.33 -0.75 4.29 3.80 1a1uC1 GLU 39 HB2 0.01 0.01 0.04 -0.04 2.09 2.12 1a1uC1 GLU 39 HB3 0.00 0.06 0.14 -0.04 1.99 2.15 1a1uC1 GLU 39 HG2 -0.03 0.00 -0.08 -0.04 2.34 2.20 1a1uC1 GLU 39 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1a1uC1 LYS 40 H -0.01 0.62 -0.11 -0.55 8.42 8.37 1a1uC1 LYS 40 HA -0.01 -0.04 0.35 -0.75 4.32 3.87 1a1uC1 LYS 40 HB2 -0.00 0.23 0.23 -0.04 1.87 2.28 1a1uC1 LYS 40 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.73 1a1uC1 LYS 40 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 1a1uC1 LYS 40 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1a1uC1 LYS 40 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1a1uC1 LYS 40 HD3 0.03 -0.06 0.06 -0.04 1.68 1.67 1a1uC1 LYS 40 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1a1uC1 LYS 40 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1a1uC1 ILE 41 H -0.10 0.39 -0.58 -0.55 8.25 7.41 1a1uC1 ILE 41 HA -0.48 0.04 0.58 -0.75 4.18 3.56 1a1uC1 ILE 41 HB -0.21 0.16 0.13 -0.04 1.89 1.92 1a1uC1 ILE 41 HG12 -0.08 0.31 0.12 -0.04 1.49 1.80 1a1uC1 ILE 41 HG13 -0.16 -0.03 -0.02 -0.04 1.21 0.97 1a1uC1 ILE 41 HG23 -1.02 -0.02 0.00 -0.04 0.93 -0.15 1a1uC1 ILE 41 HD13 -0.38 -0.02 -0.06 -0.04 0.88 0.38 1a1uC1 ARG 42 H -0.18 0.47 -0.11 -0.55 8.46 8.09 1a1uC1 ARG 42 HA -0.12 0.06 0.58 -0.75 4.34 4.11 1a1uC1 ARG 42 HB2 -0.11 0.05 0.19 -0.04 1.90 1.99 1a1uC1 ARG 42 HB3 -0.13 -0.04 0.10 -0.04 1.80 1.69 1a1uC1 ARG 42 HG2 -0.34 0.18 0.14 -0.04 1.67 1.61 1a1uC1 ARG 42 HG3 -0.26 -0.08 0.03 -0.04 1.67 1.31 1a1uC1 ARG 42 HD2 -0.50 0.00 -0.09 -0.04 3.22 2.59 1a1uC1 ARG 42 HD3 -1.18 -0.05 -0.08 -0.04 3.22 1.87 1a1uC1 GLU 43 H -0.03 0.41 -0.07 -0.55 8.60 8.37 1a1uC1 GLU 43 HA 0.01 0.05 0.49 -0.75 4.29 4.09 1a1uC1 GLU 43 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 1a1uC1 GLU 43 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 1a1uC1 GLU 43 HG2 0.01 -0.00 0.05 -0.04 2.34 2.35 1a1uC1 GLU 43 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 1a1uC1 TYR 44 H 0.11 0.50 -0.16 -0.55 8.29 8.20 1a1uC1 TYR 44 HA -0.01 0.01 0.47 -0.75 4.56 4.27 1a1uC1 TYR 44 HB2 0.00 -0.05 0.13 -0.04 3.06 3.10 1a1uC1 TYR 44 HB3 0.00 0.20 0.25 -0.04 2.98 3.39 1a1uC1 TYR 44 HD2 0.00 0.10 -0.16 -0.04 7.15 7.05 1a1uC1 TYR 44 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1a1uC1 ASN 45 H 0.18 0.29 -0.80 -0.55 8.53 7.65 1a1uC1 ASN 45 HA 0.09 0.05 0.60 -0.75 4.76 4.75 1a1uC1 ASN 45 HB2 0.06 0.18 0.23 -0.04 2.88 3.31 1a1uC1 ASN 45 HB3 0.04 -0.07 0.04 -0.04 2.79 2.76 1a1uC1 ASN 45 HD21 0.12 0.39 0.06 -0.04 7.03 7.56 1a1uC1 ASN 45 HD22 0.20 -0.08 -0.02 -0.04 7.74 7.79 1a1uC1 GLU 46 H 0.04 0.32 -0.15 -0.55 8.60 8.27 1a1uC1 GLU 46 HA 0.00 0.04 0.42 -0.75 4.29 4.00 1a1uC1 GLU 46 HB2 0.01 0.05 0.27 -0.04 2.09 2.38 1a1uC1 GLU 46 HB3 0.01 0.01 0.09 -0.04 1.99 2.05 1a1uC1 GLU 46 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.34 1a1uC1 GLU 46 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 1a1uC1 ALA 47 H 0.01 0.48 -0.15 -0.55 8.40 8.20 1a1uC1 ALA 47 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1a1uC1 ALA 47 HB3 -0.03 0.07 0.08 -0.04 1.41 1.49 1a1uC1 LEU 48 H -0.05 0.31 -0.49 -0.55 8.37 7.59 1a1uC1 LEU 48 HA -0.07 0.01 0.45 -0.75 4.35 3.98 1a1uC1 LEU 48 HB2 -0.07 0.04 0.21 -0.04 1.64 1.78 1a1uC1 LEU 48 HB3 -0.02 0.14 0.10 -0.04 1.64 1.81 1a1uC1 LEU 48 HG -0.09 -0.02 0.06 -0.04 1.64 1.55 1a1uC1 LEU 48 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1a1uC1 LEU 48 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.79 1a1uC1 GLU 49 H -0.02 0.42 -0.28 -0.55 8.60 8.18 1a1uC1 GLU 49 HA -0.01 -0.01 0.35 -0.75 4.29 3.87 1a1uC1 GLU 49 HB2 -0.01 0.03 0.21 -0.04 2.09 2.29 1a1uC1 GLU 49 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 1a1uC1 GLU 49 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.33 1a1uC1 GLU 49 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1a1uC1 LEU 50 H -0.02 0.34 -0.31 -0.55 8.37 7.83 1a1uC1 LEU 50 HA -0.01 -0.05 0.33 -0.75 4.35 3.87 1a1uC1 LEU 50 HB2 -0.02 -0.02 0.17 -0.04 1.64 1.73 1a1uC1 LEU 50 HB3 -0.02 0.15 0.15 -0.04 1.64 1.88 1a1uC1 LEU 50 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 1a1uC1 LEU 50 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 1a1uC1 LEU 50 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 1a1uC1 LYS 51 H -0.03 0.34 -0.20 -0.55 8.42 7.99 1a1uC1 LYS 51 HA -0.02 -0.00 0.40 -0.75 4.32 3.94 1a1uC1 LYS 51 HB2 -0.03 -0.07 0.13 -0.04 1.87 1.86 1a1uC1 LYS 51 HB3 -0.03 0.19 0.19 -0.04 1.79 2.10 1a1uC1 LYS 51 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1a1uC1 LYS 51 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 1a1uC1 LYS 51 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.57 1a1uC1 LYS 51 HD3 -0.02 0.07 -0.37 -0.04 1.68 1.31 1a1uC1 LYS 51 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1a1uC1 LYS 51 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 1a1uC1 ASP 52 H -0.02 0.32 -0.14 -0.55 8.40 8.01 1a1uC1 ASP 52 HA -0.01 0.03 0.39 -0.75 4.63 4.28 1a1uC1 ASP 52 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 1a1uC1 ASP 52 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 1a1uC1 ALA 53 H -0.01 0.37 -0.52 -0.55 8.40 7.69 1a1uC1 ALA 53 HA -0.01 0.00 0.58 -0.75 4.34 4.16 1a1uC1 ALA 53 HB3 -0.01 -0.04 0.07 -0.04 1.41 1.39 1a1uC1 GLN 54 H -0.01 0.36 0.14 -0.55 8.47 8.42 1a1uC1 GLN 54 HA -0.01 0.17 0.64 -0.75 4.36 4.41 1a1uC1 GLN 54 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 1a1uC1 GLN 54 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1a1uC1 GLN 54 HG2 -0.01 0.14 0.07 -0.04 2.40 2.56 1a1uC1 GLN 54 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 1a1uC1 GLN 54 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1a1uC1 GLN 54 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63