============================================================================= 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 8.214 -29.590 -16.921 -99.200 -91.000 TRP6 4 1.020 6.971 -28.580 -15.189 -99.200 -91.000 PHE 5 1.000 10.285 -26.364 -11.912 -99.200 -91.000 TRP 12 1.040 4.447 -13.845 -21.397 -99.200 -91.000 TRP6 12 1.020 5.977 -12.072 -21.720 -99.200 -91.000 PHE 14 1.000 3.835 -19.074 -30.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3pS1 ASP 44 HA 0.03 -0.07 0.18 -0.75 4.63 4.02 3h3pS1 ASP 44 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 3h3pS1 ASP 44 HB3 0.02 0.02 0.12 -0.04 2.70 2.83 3h3pS1 PRO 45 HA 0.04 -0.03 0.38 -0.51 4.44 4.32 3h3pS1 PRO 45 HB2 0.05 -0.01 -0.01 -0.04 2.28 2.27 3h3pS1 PRO 45 HB3 0.03 -0.01 0.03 -0.04 2.02 2.04 3h3pS1 PRO 45 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 3h3pS1 PRO 45 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 3h3pS1 PRO 45 HD2 0.03 0.18 0.15 -0.04 3.68 4.00 3h3pS1 PRO 45 HD3 0.03 0.08 0.16 -0.04 3.65 3.87 3h3pS1 ASN 46 H 0.07 0.12 0.17 -0.55 8.53 8.34 3h3pS1 ASN 46 HA 0.14 0.24 0.93 -0.75 4.76 5.31 3h3pS1 ASN 46 HB2 0.11 0.20 0.06 -0.04 2.88 3.22 3h3pS1 ASN 46 HB3 0.11 -0.04 0.18 -0.04 2.79 3.00 3h3pS1 ASN 46 HD21 0.26 0.03 -0.01 -0.04 7.03 7.26 3h3pS1 ASN 46 HD22 0.14 0.07 -0.01 -0.04 7.74 7.89 3h3pS1 TRP 47 H 0.24 0.32 0.18 -0.55 7.97 8.16 3h3pS1 TRP 47 HA -0.08 0.07 0.35 -0.75 4.62 4.21 3h3pS1 TRP 47 HB2 -0.13 0.09 0.15 -0.04 3.23 3.29 3h3pS1 TRP 47 HB3 -0.36 0.01 0.10 -0.04 3.23 2.94 3h3pS1 TRP 47 HD1 -0.09 0.03 0.04 -0.04 7.22 7.16 3h3pS1 TRP 47 HE1 -0.08 0.02 0.01 -0.04 10.20 10.11 3h3pS1 TRP 47 HE3 -1.53 -0.02 -0.22 -0.04 7.59 5.78 3h3pS1 TRP 47 HZ2 -0.08 0.02 -0.00 -0.04 7.44 7.34 3h3pS1 TRP 47 HZ3 -0.37 0.02 -0.04 -0.04 7.13 6.70 3h3pS1 TRP 47 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.08 3h3pS1 PHE 48 H 0.28 0.09 -0.44 -0.55 8.34 7.72 3h3pS1 PHE 48 HA -0.08 0.11 0.44 -0.75 4.62 4.33 3h3pS1 PHE 48 HB2 0.10 0.01 0.02 -0.04 3.15 3.24 3h3pS1 PHE 48 HB3 0.05 0.04 0.11 -0.04 3.06 3.22 3h3pS1 PHE 48 HD2 0.18 -0.00 0.03 -0.04 7.28 7.44 3h3pS1 PHE 48 HE2 0.21 0.03 0.00 -0.04 7.38 7.57 3h3pS1 PHE 48 HZ 0.09 0.03 -0.00 -0.04 7.32 7.39 3h3pS1 ASP 49 H 0.03 0.68 -0.29 -0.55 8.40 8.27 3h3pS1 ASP 49 HA 0.01 0.15 0.77 -0.75 4.63 4.81 3h3pS1 ASP 49 HB2 0.02 0.15 0.13 -0.04 2.71 2.96 3h3pS1 ASP 49 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 3h3pS1 ILE 50 H -0.21 0.35 -0.10 -0.55 8.25 7.75 3h3pS1 ILE 50 HA -0.09 0.05 0.27 -0.75 4.18 3.65 3h3pS1 ILE 50 HB -0.49 0.18 0.19 -0.04 1.89 1.72 3h3pS1 ILE 50 HG12 -0.10 0.00 0.03 -0.04 1.49 1.38 3h3pS1 ILE 50 HG13 -0.12 -0.03 0.03 -0.04 1.21 1.05 3h3pS1 ILE 50 HG23 -0.18 -0.00 -0.16 -0.04 0.93 0.55 3h3pS1 ILE 50 HD13 -0.18 0.01 0.04 -0.04 0.88 0.72 3h3pS1 THR 51 H -0.22 0.20 -0.20 -0.55 8.28 7.51 3h3pS1 THR 51 HA -0.05 0.06 0.44 -0.75 4.39 4.08 3h3pS1 THR 51 HB -0.03 0.03 -0.01 -0.04 4.32 4.27 3h3pS1 THR 51 HG23 -0.17 0.01 0.02 -0.04 1.22 1.04 3h3pS1 ALA 52 H -0.03 0.20 -0.27 -0.55 8.40 7.76 3h3pS1 ALA 52 HA 0.06 0.03 0.48 -0.75 4.34 4.15 3h3pS1 ALA 52 HB3 0.02 0.07 0.13 -0.04 1.41 1.59 3h3pS1 GLN 53 H 0.03 0.37 -0.23 -0.55 8.47 8.09 3h3pS1 GLN 53 HA 0.09 0.03 0.45 -0.75 4.36 4.18 3h3pS1 GLN 53 HB2 0.00 0.14 0.13 -0.04 2.15 2.39 3h3pS1 GLN 53 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 3h3pS1 GLN 53 HG2 0.03 -0.03 0.00 -0.04 2.40 2.36 3h3pS1 GLN 53 HG3 0.00 0.13 0.03 -0.04 2.39 2.51 3h3pS1 GLN 53 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.86 3h3pS1 GLN 53 HE22 -0.02 -0.04 -0.15 -0.04 7.69 7.44 3h3pS1 LEU 54 H 0.05 0.42 0.02 -0.55 8.37 8.32 3h3pS1 LEU 54 HA 0.13 0.01 0.48 -0.75 4.35 4.22 3h3pS1 LEU 54 HB2 0.06 0.08 0.21 -0.04 1.64 1.94 3h3pS1 LEU 54 HB3 0.10 -0.02 0.04 -0.04 1.64 1.72 3h3pS1 LEU 54 HG -0.01 0.07 0.05 -0.04 1.64 1.70 3h3pS1 LEU 54 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.85 3h3pS1 LEU 54 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 3h3pS1 TRP 55 H 0.28 0.46 -0.42 -0.55 7.97 7.74 3h3pS1 TRP 55 HA 0.01 0.03 0.55 -0.75 4.62 4.46 3h3pS1 TRP 55 HB2 -0.00 0.02 0.11 -0.04 3.23 3.31 3h3pS1 TRP 55 HB3 0.00 0.12 0.21 -0.04 3.23 3.53 3h3pS1 TRP 55 HD1 -0.01 -0.01 0.01 -0.04 7.22 7.17 3h3pS1 TRP 55 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 3h3pS1 TRP 55 HE3 0.00 0.04 -0.07 -0.04 7.59 7.53 3h3pS1 TRP 55 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 3h3pS1 TRP 55 HZ3 -0.00 0.00 -0.03 -0.04 7.13 7.06 3h3pS1 TRP 55 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 3h3pS1 GLU 56 H 0.34 0.58 0.13 -0.55 8.60 9.10 3h3pS1 GLU 56 HA -0.07 -0.00 0.35 -0.75 4.29 3.81 3h3pS1 GLU 56 HB2 0.14 0.06 0.17 -0.04 2.09 2.41 3h3pS1 GLU 56 HB3 0.08 -0.02 0.01 -0.04 1.99 2.02 3h3pS1 GLU 56 HG2 0.28 0.09 0.08 -0.04 2.34 2.75 3h3pS1 GLU 56 HG3 0.14 -0.04 0.02 -0.04 2.34 2.42 3h3pS1 PHE 57 H 0.16 0.39 -0.62 -0.55 8.34 7.72 3h3pS1 PHE 57 HA -0.06 0.03 0.45 -0.75 4.62 4.28 3h3pS1 PHE 57 HB2 -0.03 -0.00 0.06 -0.04 3.15 3.14 3h3pS1 PHE 57 HB3 -0.04 0.17 0.15 -0.04 3.06 3.31 3h3pS1 PHE 57 HD2 -0.04 0.03 0.04 -0.04 7.28 7.27 3h3pS1 PHE 57 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.29 3h3pS1 PHE 57 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 3h3pS1 SER 58 H -0.15 0.46 0.04 -0.55 8.46 8.26 3h3pS1 SER 58 HA -0.58 -0.10 0.41 -0.75 4.49 3.47 3h3pS1 SER 58 HB2 -0.46 0.07 0.13 -0.04 3.95 3.65 3h3pS1 SER 58 HB3 -0.27 -0.06 0.08 -0.04 3.93 3.64 3h3pS1 GLN 59 H -0.54 0.43 -0.27 -0.55 8.47 7.54 3h3pS1 GLN 59 HA -0.38 -0.00 0.26 -0.75 4.36 3.48 3h3pS1 GLN 59 HB2 -0.39 0.14 -0.00 -0.04 2.15 1.85 3h3pS1 GLN 59 HB3 -0.35 -0.04 0.08 -0.04 2.02 1.66 3h3pS1 GLN 59 HG2 -1.51 0.14 -0.05 -0.04 2.40 0.94 3h3pS1 GLN 59 HG3 -1.38 -0.06 -0.04 -0.04 2.39 0.86 3h3pS1 GLN 59 HE21 -0.36 -0.03 -0.05 -0.04 6.97 6.49 3h3pS1 GLN 59 HE22 -1.11 0.01 -0.06 -0.04 7.69 6.48 3h3pS1 GLU 60 H -0.29 0.40 -0.74 -0.55 8.60 7.43 3h3pS1 GLU 60 HA -0.13 0.05 0.83 -0.75 4.29 4.29 3h3pS1 LEU 61 H -0.53 0.28 0.11 -0.55 8.37 7.69 3h3pS1 LEU 61 HA -0.19 0.09 0.42 -0.75 4.35 3.90