============================================================================= 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. PHE 6 1.000 -0.209 -0.818 0.780 -99.200 -91.000 PHE 10 1.000 0.729 -5.843 -1.144 -99.200 -91.000 PHE 17 1.000 1.278 -3.843 3.060 -99.200 -91.000 TRP 23 1.040 8.862 -7.800 11.221 -99.200 -91.000 TRP6 23 1.020 9.043 -9.751 9.837 -99.200 -91.000 PHE 35 1.000 10.072 1.291 -0.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uncA17 LEU 1 H 0.07 0.00 0.03 -0.55 8.37 7.92 1uncA17 LEU 1 HA 0.06 -0.08 0.19 -0.75 4.35 3.77 1uncA17 LEU 1 HB2 0.34 0.03 -0.01 -0.04 1.64 1.95 1uncA17 LEU 1 HB3 0.13 -0.02 -0.02 -0.04 1.64 1.69 1uncA17 LEU 1 HG 0.09 0.03 -0.41 -0.04 1.64 1.32 1uncA17 LEU 1 HD13 0.15 -0.04 -0.12 -0.04 0.93 0.89 1uncA17 LEU 1 HD23 0.23 0.00 -0.11 -0.04 0.89 0.97 1uncA17 SER 2 H 0.04 0.15 0.09 -0.55 8.46 8.19 1uncA17 SER 2 HA 0.01 0.15 0.68 -0.75 4.49 4.58 1uncA17 SER 2 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 1uncA17 SER 2 HB3 0.02 0.13 0.13 -0.04 3.93 4.16 1uncA17 ILE 3 H 0.00 0.24 0.19 -0.55 8.25 8.13 1uncA17 ILE 3 HA -0.00 0.12 0.35 -0.75 4.18 3.89 1uncA17 ILE 3 HB -0.00 0.02 0.19 -0.04 1.89 2.05 1uncA17 ILE 3 HG12 -0.07 -0.02 0.10 -0.04 1.49 1.46 1uncA17 ILE 3 HG13 -0.08 0.06 0.07 -0.04 1.21 1.22 1uncA17 ILE 3 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 1uncA17 ILE 3 HD13 -0.03 0.02 0.03 -0.04 0.88 0.86 1uncA17 GLU 4 H 0.04 0.06 -0.24 -0.55 8.60 7.91 1uncA17 GLU 4 HA 0.05 0.11 0.47 -0.75 4.29 4.16 1uncA17 GLU 4 HB2 0.03 -0.05 0.07 -0.04 2.09 2.09 1uncA17 GLU 4 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 1uncA17 GLU 4 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 1uncA17 GLU 4 HG3 0.02 0.06 0.02 -0.04 2.34 2.39 1uncA17 ASP 5 H 0.06 0.04 -0.20 -0.55 8.40 7.74 1uncA17 ASP 5 HA 0.05 0.10 0.41 -0.75 4.63 4.43 1uncA17 ASP 5 HB2 0.04 -0.05 0.09 -0.04 2.71 2.76 1uncA17 ASP 5 HB3 0.08 0.03 0.09 -0.04 2.70 2.86 1uncA17 PHE 6 H 0.18 0.40 -0.29 -0.55 8.34 8.08 1uncA17 PHE 6 HA -0.01 0.07 0.37 -0.75 4.62 4.30 1uncA17 PHE 6 HB2 -0.07 -0.01 -0.04 -0.04 3.15 2.99 1uncA17 PHE 6 HB3 -0.08 0.06 0.13 -0.04 3.06 3.13 1uncA17 PHE 6 HD2 -0.24 0.00 -0.10 -0.04 7.28 6.91 1uncA17 PHE 6 HE2 -1.51 -0.05 -0.46 -0.04 7.38 5.33 1uncA17 PHE 6 HZ -1.88 -0.03 -0.09 -0.04 7.32 5.29 1uncA17 THR 7 H 0.19 0.54 -0.01 -0.55 8.28 8.46 1uncA17 THR 7 HA -0.15 0.13 0.36 -0.75 4.39 3.98 1uncA17 THR 7 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 1uncA17 THR 7 HG23 0.13 0.03 0.13 -0.04 1.22 1.47 1uncA17 GLN 8 H 0.01 0.51 -0.10 -0.55 8.47 8.35 1uncA17 GLN 8 HA -0.02 0.01 0.41 -0.75 4.36 4.01 1uncA17 GLN 8 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1uncA17 GLN 8 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1uncA17 GLN 8 HG2 0.02 0.12 0.10 -0.04 2.40 2.60 1uncA17 GLN 8 HG3 -0.00 0.03 -0.18 -0.04 2.39 2.21 1uncA17 GLN 8 HE21 0.02 0.27 -0.31 -0.04 6.97 6.91 1uncA17 GLN 8 HE22 0.01 -0.08 -0.15 -0.04 7.69 7.44 1uncA17 ALA 9 H -0.03 0.36 -0.52 -0.55 8.40 7.67 1uncA17 ALA 9 HA -0.08 0.08 0.56 -0.75 4.34 4.15 1uncA17 ALA 9 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1uncA17 PHE 10 H -0.08 0.18 -0.41 -0.55 8.34 7.48 1uncA17 PHE 10 HA -0.19 0.13 0.73 -0.75 4.62 4.54 1uncA17 PHE 10 HB2 -0.77 0.17 -0.14 -0.04 3.15 2.36 1uncA17 PHE 10 HB3 -0.49 -0.16 -0.12 -0.04 3.06 2.25 1uncA17 PHE 10 HD2 -0.34 0.01 -0.14 -0.04 7.28 6.76 1uncA17 PHE 10 HE2 0.04 -0.07 -0.03 -0.04 7.38 7.28 1uncA17 PHE 10 HZ 0.20 -0.09 -0.20 -0.04 7.32 7.19 1uncA17 GLY 11 H -0.05 0.61 0.29 -0.55 8.43 8.73 1uncA17 GLY 11 HA2 -0.02 0.09 0.63 -0.51 4.01 4.21 1uncA17 GLY 11 HA3 -0.03 0.01 0.35 -0.51 4.01 3.83 1uncA17 MET 12 H -0.09 0.19 0.02 -0.55 8.47 8.04 1uncA17 MET 12 HA 0.00 0.14 0.66 -0.75 4.52 4.57 1uncA17 MET 12 HB2 0.06 0.14 -0.23 -0.04 2.15 2.07 1uncA17 MET 12 HB3 -0.18 0.01 -0.15 -0.04 2.03 1.67 1uncA17 MET 12 HG2 0.07 0.04 -0.02 -0.04 2.63 2.68 1uncA17 MET 12 HG3 0.04 -0.08 0.13 -0.04 2.56 2.61 1uncA17 MET 12 HE3 0.15 0.01 -0.12 -0.04 2.10 2.10 1uncA17 THR 13 H 0.04 0.15 0.14 -0.55 8.28 8.05 1uncA17 THR 13 HA 0.09 0.23 0.67 -0.75 4.39 4.63 1uncA17 THR 13 HB 0.05 0.13 0.12 -0.04 4.32 4.58 1uncA17 THR 13 HG23 0.04 0.05 0.10 -0.04 1.22 1.37 1uncA17 PRO 14 HA 0.07 0.15 0.49 -0.51 4.44 4.64 1uncA17 PRO 14 HB2 -0.17 0.07 0.03 -0.04 2.28 2.17 1uncA17 PRO 14 HB3 -0.34 0.06 0.12 -0.04 2.02 1.82 1uncA17 PRO 14 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 1uncA17 PRO 14 HG3 0.01 0.05 0.10 -0.04 2.03 2.16 1uncA17 PRO 14 HD2 0.08 0.07 0.27 -0.04 3.68 4.06 1uncA17 PRO 14 HD3 0.19 0.24 0.24 -0.04 3.65 4.29 1uncA17 ALA 15 H 0.06 0.07 -0.24 -0.55 8.40 7.74 1uncA17 ALA 15 HA 0.01 0.16 0.51 -0.75 4.34 4.27 1uncA17 ALA 15 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1uncA17 ALA 16 H 0.08 -0.00 -0.17 -0.55 8.40 7.76 1uncA17 ALA 16 HA 0.03 0.10 0.42 -0.75 4.34 4.13 1uncA17 ALA 16 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 1uncA17 PHE 17 H 0.27 0.31 -0.34 -0.55 8.34 8.02 1uncA17 PHE 17 HA -0.05 0.06 0.40 -0.75 4.62 4.27 1uncA17 PHE 17 HB2 0.34 0.07 0.10 -0.04 3.15 3.61 1uncA17 PHE 17 HB3 -0.10 0.07 0.03 -0.04 3.06 3.02 1uncA17 PHE 17 HD2 -0.23 -0.02 -0.09 -0.04 7.28 6.89 1uncA17 PHE 17 HE2 -0.44 -0.01 -0.09 -0.04 7.38 6.79 1uncA17 PHE 17 HZ -0.20 -0.05 0.06 -0.04 7.32 7.09 1uncA17 SER 18 H 0.07 0.39 -0.26 -0.55 8.46 8.11 1uncA17 SER 18 HA -0.07 -0.01 0.27 -0.75 4.49 3.93 1uncA17 SER 18 HB2 -0.02 0.03 0.18 -0.04 3.95 4.10 1uncA17 SER 18 HB3 -0.04 -0.05 0.05 -0.04 3.93 3.85 1uncA17 ALA 19 H -0.02 0.32 -0.41 -0.55 8.40 7.74 1uncA17 ALA 19 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 1uncA17 ALA 19 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1uncA17 LEU 20 H -0.15 0.39 -0.35 -0.55 8.37 7.72 1uncA17 LEU 20 HA -0.14 0.05 0.55 -0.75 4.35 4.05 1uncA17 LEU 20 HB2 -0.38 -0.02 -0.02 -0.04 1.64 1.17 1uncA17 LEU 20 HB3 -0.30 -0.09 0.10 -0.04 1.64 1.31 1uncA17 LEU 20 HG -0.22 0.22 0.13 -0.04 1.64 1.72 1uncA17 LEU 20 HD13 -0.40 -0.04 -0.01 -0.04 0.93 0.44 1uncA17 LEU 20 HD23 -0.12 -0.03 -0.05 -0.04 0.89 0.65 1uncA17 PRO 21 HA -0.08 0.12 0.55 -0.51 4.44 4.53 1uncA17 PRO 21 HB2 -0.06 -0.15 0.05 -0.04 2.28 2.09 1uncA17 PRO 21 HB3 0.05 0.10 0.16 -0.04 2.02 2.30 1uncA17 PRO 21 HG2 -0.43 -0.10 0.15 -0.04 2.03 1.61 1uncA17 PRO 21 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 1uncA17 PRO 21 HD2 -0.19 0.09 0.27 -0.04 3.68 3.81 1uncA17 PRO 21 HD3 -0.08 0.21 0.20 -0.04 3.65 3.94 1uncA17 ARG 22 H -0.05 0.20 0.20 -0.55 8.46 8.25 1uncA17 ARG 22 HA -0.16 0.15 0.24 -0.75 4.34 3.83 1uncA17 ARG 22 HB2 -0.03 0.08 0.16 -0.04 1.90 2.07 1uncA17 ARG 22 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 1uncA17 ARG 22 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.60 1uncA17 ARG 22 HG3 -0.05 -0.04 0.04 -0.04 1.67 1.58 1uncA17 ARG 22 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 1uncA17 ARG 22 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 1uncA17 TRP 23 H 0.08 0.07 -0.26 -0.55 7.97 7.31 1uncA17 TRP 23 HA -0.05 0.11 0.42 -0.75 4.62 4.34 1uncA17 TRP 23 HB2 -0.03 0.06 0.05 -0.04 3.23 3.26 1uncA17 TRP 23 HB3 -0.04 0.00 0.08 -0.04 3.23 3.24 1uncA17 TRP 23 HD1 -0.04 -0.02 0.01 -0.04 7.22 7.13 1uncA17 TRP 23 HE1 -0.03 0.04 0.02 -0.04 10.20 10.19 1uncA17 TRP 23 HE3 -0.03 -0.01 -0.24 -0.04 7.59 7.27 1uncA17 TRP 23 HZ2 -0.02 0.02 -0.00 -0.04 7.44 7.40 1uncA17 TRP 23 HZ3 -0.02 0.03 -0.05 -0.04 7.13 7.05 1uncA17 TRP 23 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.14 1uncA17 LYS 24 H -1.49 0.16 -0.21 -0.55 8.42 6.33 1uncA17 LYS 24 HA -1.47 0.06 0.33 -0.75 4.32 2.49 1uncA17 LYS 24 HB2 -1.96 -0.04 0.10 -0.04 1.87 -0.06 1uncA17 LYS 24 HB3 -0.83 0.10 0.11 -0.04 1.79 1.12 1uncA17 LYS 24 HG2 -0.52 0.02 -0.13 -0.04 1.46 0.78 1uncA17 LYS 24 HG3 -0.91 -0.01 0.02 -0.04 1.46 0.51 1uncA17 LYS 24 HD2 -0.22 0.01 -0.01 -0.04 1.69 1.43 1uncA17 LYS 24 HD3 -0.31 -0.02 0.02 -0.04 1.68 1.33 1uncA17 LYS 24 HE2 -0.37 -0.01 0.07 -0.04 2.99 2.64 1uncA17 LYS 24 HE3 -0.32 0.02 -0.02 -0.04 2.99 2.64 1uncA17 GLN 25 H -0.60 0.50 -0.09 -0.55 8.47 7.74 1uncA17 GLN 25 HA -0.89 0.03 0.36 -0.75 4.36 3.10 1uncA17 GLN 25 HB2 -0.50 0.16 -0.09 -0.04 2.15 1.68 1uncA17 GLN 25 HB3 -0.35 0.05 0.01 -0.04 2.02 1.68 1uncA17 GLN 25 HG2 -0.41 -0.08 -0.21 -0.04 2.40 1.66 1uncA17 GLN 25 HG3 -1.16 -0.01 -0.08 -0.04 2.39 1.10 1uncA17 GLN 25 HE21 -0.28 0.14 -0.26 -0.04 6.97 6.53 1uncA17 GLN 25 HE22 -0.14 -0.00 -0.04 -0.04 7.69 7.46 1uncA17 GLN 26 H -0.22 0.50 -0.29 -0.55 8.47 7.91 1uncA17 GLN 26 HA 0.00 -0.01 0.41 -0.75 4.36 4.00 1uncA17 GLN 26 HB2 -0.08 0.25 0.17 -0.04 2.15 2.45 1uncA17 GLN 26 HB3 -0.07 0.02 -0.00 -0.04 2.02 1.93 1uncA17 GLN 26 HG2 -0.12 -0.03 0.00 -0.04 2.40 2.20 1uncA17 GLN 26 HG3 -0.15 0.01 0.01 -0.04 2.39 2.21 1uncA17 GLN 26 HE21 -0.14 0.03 -0.11 -0.04 6.97 6.71 1uncA17 GLN 26 HE22 -0.41 0.15 -0.02 -0.04 7.69 7.37 1uncA17 ASN 27 H -0.11 0.52 -0.11 -0.55 8.53 8.30 1uncA17 ASN 27 HA 0.05 -0.03 0.44 -0.75 4.76 4.47 1uncA17 ASN 27 HB2 0.19 0.02 0.15 -0.04 2.88 3.19 1uncA17 ASN 27 HB3 -0.12 0.11 0.22 -0.04 2.79 2.96 1uncA17 ASN 27 HD21 0.14 -0.00 0.05 -0.04 7.03 7.18 1uncA17 ASN 27 HD22 0.13 -0.00 0.02 -0.04 7.74 7.84 1uncA17 LEU 28 H -0.07 0.57 -0.25 -0.55 8.37 8.06 1uncA17 LEU 28 HA 0.10 0.02 0.42 -0.75 4.35 4.13 1uncA17 LEU 28 HB2 0.39 0.07 0.13 -0.04 1.64 2.19 1uncA17 LEU 28 HB3 0.37 -0.02 0.03 -0.04 1.64 1.97 1uncA17 LEU 28 HG -0.27 0.17 0.04 -0.04 1.64 1.53 1uncA17 LEU 28 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.63 1uncA17 LEU 28 HD23 -0.09 -0.04 -0.06 -0.04 0.89 0.67 1uncA17 LYS 29 H 0.31 0.36 -0.08 -0.55 8.42 8.45 1uncA17 LYS 29 HA 0.36 0.11 0.37 -0.75 4.32 4.40 1uncA17 LYS 29 HB2 0.55 0.08 0.13 -0.04 1.87 2.59 1uncA17 LYS 29 HB3 0.21 0.11 0.16 -0.04 1.79 2.22 1uncA17 LYS 29 HG2 0.23 -0.30 -0.03 -0.04 1.46 1.33 1uncA17 LYS 29 HG3 0.38 0.11 0.06 -0.04 1.46 1.97 1uncA17 LYS 29 HD2 0.33 -0.01 -0.06 -0.04 1.69 1.91 1uncA17 LYS 29 HD3 0.36 0.05 -0.03 -0.04 1.68 2.02 1uncA17 LYS 29 HE2 0.18 -0.02 -0.06 -0.04 2.99 3.05 1uncA17 LYS 29 HE3 0.26 0.08 -0.01 -0.04 2.99 3.28 1uncA17 LYS 30 H 0.09 0.62 -0.11 -0.55 8.42 8.46 1uncA17 LYS 30 HA 0.09 -0.04 0.41 -0.75 4.32 4.03 1uncA17 LYS 30 HB2 0.01 0.08 0.04 -0.04 1.87 1.96 1uncA17 LYS 30 HB3 0.06 0.02 0.12 -0.04 1.79 1.95 1uncA17 LYS 30 HG2 0.06 -0.01 -0.14 -0.04 1.46 1.33 1uncA17 LYS 30 HG3 0.08 0.10 -0.00 -0.04 1.46 1.60 1uncA17 LYS 30 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 1uncA17 LYS 30 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 1uncA17 LYS 30 HE2 -0.00 -0.03 -0.11 -0.04 2.99 2.80 1uncA17 LYS 30 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.87 1uncA17 GLU 31 H 0.07 0.63 -0.03 -0.55 8.60 8.73 1uncA17 GLU 31 HA 0.05 0.02 0.47 -0.75 4.29 4.08 1uncA17 GLU 31 HB2 0.06 0.15 0.20 -0.04 2.09 2.45 1uncA17 GLU 31 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 1uncA17 GLU 31 HG2 0.05 -0.05 0.06 -0.04 2.34 2.36 1uncA17 GLU 31 HG3 0.07 0.03 0.12 -0.04 2.34 2.52 1uncA17 LYS 32 H 0.06 0.40 -0.21 -0.55 8.42 8.11 1uncA17 LYS 32 HA -0.02 0.03 0.50 -0.75 4.32 4.08 1uncA17 LYS 32 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 1uncA17 LYS 32 HB3 -0.10 -0.02 0.08 -0.04 1.79 1.70 1uncA17 LYS 32 HG2 -0.11 -0.04 0.06 -0.04 1.46 1.33 1uncA17 LYS 32 HG3 -0.02 0.08 0.08 -0.04 1.46 1.56 1uncA17 LYS 32 HD2 -0.33 -0.06 -0.01 -0.04 1.69 1.25 1uncA17 LYS 32 HD3 -0.32 -0.06 -0.09 -0.04 1.68 1.17 1uncA17 LYS 32 HE2 -0.46 0.01 0.06 -0.04 2.99 2.55 1uncA17 LYS 32 HE3 -0.38 -0.05 0.04 -0.04 2.99 2.56 1uncA17 GLY 33 H 0.05 0.22 -0.67 -0.55 8.43 7.49 1uncA17 GLY 33 HA2 0.03 0.06 0.49 -0.51 4.01 4.08 1uncA17 GLY 33 HA3 0.05 0.09 0.24 -0.51 4.01 3.88 1uncA17 LEU 34 H 0.08 0.41 0.03 -0.55 8.37 8.34 1uncA17 LEU 34 HA 0.08 0.11 0.60 -0.75 4.35 4.39 1uncA17 LEU 34 HB2 0.14 0.01 0.19 -0.04 1.64 1.94 1uncA17 LEU 34 HB3 0.16 -0.07 -0.01 -0.04 1.64 1.68 1uncA17 LEU 34 HG 0.03 -0.03 0.01 -0.04 1.64 1.60 1uncA17 LEU 34 HD13 -0.03 0.01 -0.26 -0.04 0.93 0.60 1uncA17 LEU 34 HD23 -0.04 0.02 0.07 -0.04 0.89 0.90 1uncA17 PHE 35 H 0.20 0.15 -0.18 -0.55 8.34 7.96 1uncA17 PHE 35 HA 0.06 0.16 0.19 -0.75 4.62 4.27 1uncA17 PHE 35 HB2 0.06 0.17 -0.08 -0.04 3.15 3.26 1uncA17 PHE 35 HB3 0.10 -0.05 -0.17 -0.04 3.06 2.89 1uncA17 PHE 35 HD2 0.06 0.00 -0.02 -0.04 7.28 7.29 1uncA17 PHE 35 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 1uncA17 PHE 35 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.29