============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 4 1.040 -27.761 -21.874 11.535 -99.200 -91.000 TRP6 4 1.020 -27.393 -21.482 9.251 -99.200 -91.000 PHE 5 1.000 -31.611 -19.983 7.013 -99.200 -91.000 TRP 12 1.040 -23.101 -6.114 10.481 -99.200 -91.000 TRP6 12 1.020 -24.644 -4.359 10.780 -99.200 -91.000 PHE 14 1.000 -18.120 -8.917 19.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3pT1 ASP 44 HA 0.04 -0.06 0.18 -0.75 4.63 4.03 3h3pT1 PRO 45 HA 0.05 0.00 0.53 -0.51 4.44 4.52 3h3pT1 PRO 45 HB2 0.06 -0.02 -0.06 -0.04 2.28 2.22 3h3pT1 PRO 45 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 3h3pT1 PRO 45 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 3h3pT1 PRO 45 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 3h3pT1 PRO 45 HD2 0.04 0.13 0.17 -0.04 3.68 3.97 3h3pT1 PRO 45 HD3 0.03 0.08 0.14 -0.04 3.65 3.86 3h3pT1 ASN 46 H 0.08 0.14 0.16 -0.55 8.53 8.36 3h3pT1 ASN 46 HA 0.17 0.27 1.02 -0.75 4.76 5.46 3h3pT1 ASN 46 HB2 0.12 0.20 0.00 -0.04 2.88 3.16 3h3pT1 ASN 46 HB3 0.12 -0.04 0.17 -0.04 2.79 3.01 3h3pT1 ASN 46 HD21 0.20 0.03 -0.02 -0.04 7.03 7.20 3h3pT1 ASN 46 HD22 0.12 0.08 -0.01 -0.04 7.74 7.89 3h3pT1 TRP 47 H 0.33 0.31 0.16 -0.55 7.97 8.22 3h3pT1 TRP 47 HA -0.05 0.07 0.27 -0.75 4.62 4.16 3h3pT1 TRP 47 HB2 -0.07 0.09 0.12 -0.04 3.23 3.32 3h3pT1 TRP 47 HB3 -0.20 0.02 0.09 -0.04 3.23 3.09 3h3pT1 TRP 47 HD1 -0.07 0.03 0.04 -0.04 7.22 7.17 3h3pT1 TRP 47 HE1 -0.09 0.03 0.02 -0.04 10.20 10.11 3h3pT1 TRP 47 HE3 -1.60 -0.02 -0.28 -0.04 7.59 5.66 3h3pT1 TRP 47 HZ2 -0.11 0.02 0.00 -0.04 7.44 7.31 3h3pT1 TRP 47 HZ3 -0.83 0.02 -0.03 -0.04 7.13 6.24 3h3pT1 TRP 47 HH2 -0.16 0.02 -0.01 -0.04 7.19 7.01 3h3pT1 PHE 48 H 0.42 0.08 -0.47 -0.55 8.34 7.82 3h3pT1 PHE 48 HA -0.09 0.14 0.61 -0.75 4.62 4.52 3h3pT1 PHE 48 HB2 0.11 0.01 0.03 -0.04 3.15 3.25 3h3pT1 PHE 48 HB3 0.05 0.04 0.09 -0.04 3.06 3.21 3h3pT1 PHE 48 HD2 0.19 -0.02 0.03 -0.04 7.28 7.44 3h3pT1 PHE 48 HE2 0.18 0.02 0.00 -0.04 7.38 7.54 3h3pT1 PHE 48 HZ 0.11 0.03 -0.01 -0.04 7.32 7.40 3h3pT1 ASP 49 H 0.06 0.68 -0.15 -0.55 8.40 8.44 3h3pT1 ASP 49 HA 0.01 0.16 0.76 -0.75 4.63 4.81 3h3pT1 ASP 49 HB2 0.04 0.14 0.13 -0.04 2.71 2.98 3h3pT1 ASP 49 HB3 0.02 -0.03 0.14 -0.04 2.70 2.79 3h3pT1 ILE 50 H -0.22 0.34 -0.25 -0.55 8.25 7.57 3h3pT1 ILE 50 HA -0.07 0.09 0.28 -0.75 4.18 3.72 3h3pT1 ILE 50 HB -0.45 0.16 0.16 -0.04 1.89 1.71 3h3pT1 ILE 50 HG12 -0.07 0.01 0.00 -0.04 1.49 1.40 3h3pT1 ILE 50 HG13 -0.08 -0.02 -0.05 -0.04 1.21 1.02 3h3pT1 ILE 50 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 3h3pT1 ILE 50 HD13 -0.14 0.02 0.02 -0.04 0.88 0.74 3h3pT1 THR 51 H -0.22 0.21 -0.14 -0.55 8.28 7.58 3h3pT1 THR 51 HA -0.06 0.06 0.37 -0.75 4.39 4.00 3h3pT1 THR 51 HB -0.05 0.02 0.02 -0.04 4.32 4.27 3h3pT1 THR 51 HG23 -0.19 0.02 0.03 -0.04 1.22 1.03 3h3pT1 ALA 52 H -0.03 0.17 -0.49 -0.55 8.40 7.51 3h3pT1 ALA 52 HA 0.09 0.04 0.49 -0.75 4.34 4.21 3h3pT1 ALA 52 HB3 0.03 0.07 0.10 -0.04 1.41 1.57 3h3pT1 GLN 53 H 0.03 0.35 -0.14 -0.55 8.47 8.17 3h3pT1 GLN 53 HA 0.08 0.05 0.49 -0.75 4.36 4.23 3h3pT1 GLN 53 HB2 0.01 0.19 0.21 -0.04 2.15 2.51 3h3pT1 GLN 53 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 3h3pT1 GLN 53 HG2 0.03 -0.01 0.04 -0.04 2.40 2.41 3h3pT1 GLN 53 HG3 0.02 0.08 0.09 -0.04 2.39 2.54 3h3pT1 GLN 53 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 3h3pT1 GLN 53 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 3h3pT1 LEU 54 H 0.05 0.38 -0.04 -0.55 8.37 8.22 3h3pT1 LEU 54 HA 0.12 0.05 0.44 -0.75 4.35 4.20 3h3pT1 LEU 54 HB2 0.07 0.07 0.12 -0.04 1.64 1.86 3h3pT1 LEU 54 HB3 0.11 -0.01 0.03 -0.04 1.64 1.72 3h3pT1 LEU 54 HG -0.00 0.07 0.02 -0.04 1.64 1.68 3h3pT1 LEU 54 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 3h3pT1 LEU 54 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 3h3pT1 TRP 55 H 0.26 0.54 -0.28 -0.55 7.97 7.95 3h3pT1 TRP 55 HA 0.00 -0.01 0.43 -0.75 4.62 4.29 3h3pT1 TRP 55 HB2 -0.01 0.06 0.16 -0.04 3.23 3.40 3h3pT1 TRP 55 HB3 -0.00 0.18 0.19 -0.04 3.23 3.56 3h3pT1 TRP 55 HD1 -0.01 -0.00 0.05 -0.04 7.22 7.21 3h3pT1 TRP 55 HE1 -0.01 0.01 -0.00 -0.04 10.20 10.15 3h3pT1 TRP 55 HE3 0.00 0.09 -0.02 -0.04 7.59 7.62 3h3pT1 TRP 55 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 3h3pT1 TRP 55 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.08 3h3pT1 TRP 55 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.14 3h3pT1 GLU 56 H 0.19 0.45 -0.17 -0.55 8.60 8.52 3h3pT1 GLU 56 HA -0.40 -0.01 0.39 -0.75 4.29 3.51 3h3pT1 GLU 56 HB2 0.08 0.16 0.18 -0.04 2.09 2.47 3h3pT1 GLU 56 HB3 0.00 -0.02 0.00 -0.04 1.99 1.94 3h3pT1 GLU 56 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3h3pT1 GLU 56 HG3 0.24 -0.02 0.06 -0.04 2.34 2.57 3h3pT1 PHE 57 H 0.13 0.37 -0.34 -0.55 8.34 7.94 3h3pT1 PHE 57 HA -0.09 0.05 0.60 -0.75 4.62 4.43 3h3pT1 PHE 57 HB2 -0.04 -0.00 0.10 -0.04 3.15 3.17 3h3pT1 PHE 57 HB3 -0.04 0.19 0.17 -0.04 3.06 3.34 3h3pT1 PHE 57 HD2 -0.04 0.00 0.03 -0.04 7.28 7.24 3h3pT1 PHE 57 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.30 3h3pT1 PHE 57 HZ -0.02 0.00 -0.01 -0.04 7.32 7.24 3h3pT1 SER 58 H -0.15 0.45 -0.09 -0.55 8.46 8.13 3h3pT1 SER 58 HA -0.39 0.03 0.57 -0.75 4.49 3.94 3h3pT1 SER 58 HB2 -0.33 0.06 0.17 -0.04 3.95 3.80 3h3pT1 SER 58 HB3 -0.16 -0.06 0.10 -0.04 3.93 3.77 3h3pT1 GLN 59 H -0.60 0.58 0.05 -0.55 8.47 7.95 3h3pT1 GLN 59 HA -0.35 -0.02 0.45 -0.75 4.36 3.69 3h3pT1 GLN 59 HB2 -0.54 0.13 0.11 -0.04 2.15 1.80 3h3pT1 GLN 59 HB3 -0.38 -0.03 0.01 -0.04 2.02 1.59 3h3pT1 GLN 59 HG2 -1.91 0.10 0.01 -0.04 2.40 0.56 3h3pT1 GLN 59 HG3 -1.36 -0.02 0.00 -0.04 2.39 0.97 3h3pT1 GLN 59 HE21 -0.11 -0.01 0.02 -0.04 6.97 6.84 3h3pT1 GLN 59 HE22 -0.24 0.02 0.04 -0.04 7.69 7.46 3h3pT1 GLU 60 H -0.22 0.32 -0.52 -0.55 8.60 7.62 3h3pT1 GLU 60 HA -0.11 0.01 0.38 -0.75 4.29 3.82 3h3pT1 GLU 60 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 3h3pT1 GLU 60 HB3 -0.02 0.11 0.17 -0.04 1.99 2.21 3h3pT1 GLU 60 HG2 0.00 0.04 -0.22 -0.04 2.34 2.11 3h3pT1 GLU 60 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 3h3pT1 LEU 61 H -0.30 0.34 -0.26 -0.55 8.37 7.61 3h3pT1 LEU 61 HA -0.16 0.06 0.51 -0.75 4.35 4.01 3h3pT1 LEU 61 HB2 -0.30 0.13 0.28 -0.04 1.64 1.71 3h3pT1 LEU 61 HB3 -0.19 -0.04 0.00 -0.04 1.64 1.36 3h3pT1 LEU 61 HG -0.75 0.12 0.08 -0.04 1.64 1.05 3h3pT1 LEU 61 HD13 -0.40 -0.03 0.02 -0.04 0.93 0.48 3h3pT1 LEU 61 HD23 -0.17 -0.01 0.02 -0.04 0.89 0.69 3h3pT1 ARG 62 H -0.17 0.40 0.04 -0.55 8.46 8.17 3h3pT1 ARG 62 HA -0.08 0.03 0.40 -0.75 4.34 3.94 3h3pT1 ARG 62 HB2 -0.13 0.01 0.17 -0.04 1.90 1.91 3h3pT1 ARG 62 HB3 -0.08 -0.01 0.01 -0.04 1.80 1.68 3h3pT1 ARG 62 HG2 -0.07 -0.01 0.04 -0.04 1.67 1.59 3h3pT1 ARG 62 HG3 -0.11 0.00 0.06 -0.04 1.67 1.59 3h3pT1 ARG 62 HD2 -0.06 -0.01 0.00 -0.04 3.22 3.12 3h3pT1 ARG 62 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.11 3h3pT1 ASN 63 H -0.12 0.45 -0.03 -0.55 8.53 8.29 3h3pT1 ASN 63 HA -0.06 -0.03 0.25 -0.75 4.76 4.16 3h3pT1 ASN 63 HB2 -0.09 -0.10 0.12 -0.04 2.88 2.77 3h3pT1 ASN 63 HB3 -0.10 0.24 0.10 -0.04 2.79 2.99 3h3pT1 ASN 63 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 3h3pT1 ASN 63 HD22 -0.07 0.02 -0.08 -0.04 7.74 7.56 3h3pT1 ARG 64 H -0.08 0.33 -0.71 -0.55 8.46 7.45 3h3pT1 ARG 64 HA -0.04 0.03 0.57 -0.75 4.34 4.15