============================================================================= 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 0.082 -0.573 0.733 -99.200 -91.000 PHE 10 1.000 0.689 -5.404 -0.797 -99.200 -91.000 PHE 17 1.000 1.187 -3.705 3.587 -99.200 -91.000 TRP 23 1.040 8.562 -8.778 11.383 -99.200 -91.000 TRP6 23 1.020 8.585 -10.609 9.833 -99.200 -91.000 PHE 35 1.000 10.178 2.601 -1.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uncA15 LEU 1 H -0.70 0.00 0.02 -0.55 8.37 7.14 1uncA15 LEU 1 HA -0.07 -0.03 0.14 -0.75 4.35 3.64 1uncA15 LEU 1 HB2 0.05 -0.12 0.01 -0.04 1.64 1.53 1uncA15 LEU 1 HB3 0.12 0.10 -0.04 -0.04 1.64 1.78 1uncA15 LEU 1 HG -0.04 -0.02 -0.12 -0.04 1.64 1.42 1uncA15 LEU 1 HD13 -0.05 0.02 -0.26 -0.04 0.93 0.60 1uncA15 LEU 1 HD23 0.21 0.01 -0.26 -0.04 0.89 0.80 1uncA15 SER 2 H -0.00 0.12 0.09 -0.55 8.46 8.13 1uncA15 SER 2 HA -0.05 0.18 0.65 -0.75 4.49 4.52 1uncA15 SER 2 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1uncA15 SER 2 HB3 -0.00 0.14 0.12 -0.04 3.93 4.14 1uncA15 ILE 3 H -0.04 0.24 0.18 -0.55 8.25 8.07 1uncA15 ILE 3 HA -0.05 0.12 0.40 -0.75 4.18 3.89 1uncA15 ILE 3 HB -0.04 0.02 0.19 -0.04 1.89 2.01 1uncA15 ILE 3 HG12 -0.13 -0.02 0.11 -0.04 1.49 1.41 1uncA15 ILE 3 HG13 -0.14 0.05 0.07 -0.04 1.21 1.15 1uncA15 ILE 3 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 1uncA15 ILE 3 HD13 -0.07 0.02 0.04 -0.04 0.88 0.82 1uncA15 GLU 4 H 0.01 0.06 -0.23 -0.55 8.60 7.89 1uncA15 GLU 4 HA 0.03 0.11 0.45 -0.75 4.29 4.13 1uncA15 GLU 4 HB2 0.02 -0.06 0.08 -0.04 2.09 2.08 1uncA15 GLU 4 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 1uncA15 GLU 4 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1uncA15 GLU 4 HG3 0.01 -0.06 0.03 -0.04 2.34 2.27 1uncA15 ASP 5 H 0.04 0.01 -0.19 -0.55 8.40 7.72 1uncA15 ASP 5 HA 0.04 0.09 0.36 -0.75 4.63 4.37 1uncA15 ASP 5 HB2 0.05 -0.05 0.10 -0.04 2.71 2.77 1uncA15 ASP 5 HB3 0.07 0.00 0.08 -0.04 2.70 2.81 1uncA15 PHE 6 H 0.16 0.45 -0.30 -0.55 8.34 8.10 1uncA15 PHE 6 HA 0.03 0.05 0.35 -0.75 4.62 4.30 1uncA15 PHE 6 HB2 -0.09 0.00 -0.05 -0.04 3.15 2.98 1uncA15 PHE 6 HB3 -0.09 0.06 0.15 -0.04 3.06 3.13 1uncA15 PHE 6 HD2 -0.17 -0.00 -0.07 -0.04 7.28 7.00 1uncA15 PHE 6 HE2 -0.88 -0.07 -0.35 -0.04 7.38 6.04 1uncA15 PHE 6 HZ -2.45 -0.01 -0.12 -0.04 7.32 4.69 1uncA15 THR 7 H 0.19 0.53 -0.00 -0.55 8.28 8.45 1uncA15 THR 7 HA -0.13 0.16 0.39 -0.75 4.39 4.05 1uncA15 THR 7 HB 0.01 -0.04 0.04 -0.04 4.32 4.30 1uncA15 THR 7 HG23 0.13 0.02 0.15 -0.04 1.22 1.48 1uncA15 GLN 8 H 0.02 0.54 -0.06 -0.55 8.47 8.43 1uncA15 GLN 8 HA -0.02 0.01 0.36 -0.75 4.36 3.95 1uncA15 GLN 8 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 1uncA15 GLN 8 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 1uncA15 GLN 8 HG2 0.01 -0.11 -0.06 -0.04 2.40 2.20 1uncA15 GLN 8 HG3 0.02 0.11 0.10 -0.04 2.39 2.57 1uncA15 GLN 8 HE21 0.02 -0.06 0.04 -0.04 6.97 6.93 1uncA15 GLN 8 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 1uncA15 ALA 9 H -0.02 0.35 -0.44 -0.55 8.40 7.75 1uncA15 ALA 9 HA -0.08 0.07 0.52 -0.75 4.34 4.10 1uncA15 ALA 9 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 1uncA15 PHE 10 H -0.06 0.24 -0.32 -0.55 8.34 7.65 1uncA15 PHE 10 HA -0.19 0.15 0.82 -0.75 4.62 4.65 1uncA15 PHE 10 HB2 -0.69 0.21 0.02 -0.04 3.15 2.65 1uncA15 PHE 10 HB3 -0.45 -0.16 -0.11 -0.04 3.06 2.30 1uncA15 PHE 10 HD2 -0.48 0.04 -0.10 -0.04 7.28 6.70 1uncA15 PHE 10 HE2 -0.00 -0.06 -0.06 -0.04 7.38 7.21 1uncA15 PHE 10 HZ 0.24 -0.11 -0.23 -0.04 7.32 7.18 1uncA15 GLY 11 H -0.03 0.59 0.27 -0.55 8.43 8.71 1uncA15 GLY 11 HA2 -0.01 0.10 0.64 -0.51 4.01 4.22 1uncA15 GLY 11 HA3 -0.02 0.00 0.34 -0.51 4.01 3.83 1uncA15 MET 12 H -0.08 0.22 0.06 -0.55 8.47 8.13 1uncA15 MET 12 HA -0.02 0.12 0.65 -0.75 4.52 4.51 1uncA15 MET 12 HB2 0.01 0.16 -0.25 -0.04 2.15 2.03 1uncA15 MET 12 HB3 -0.28 0.00 -0.16 -0.04 2.03 1.55 1uncA15 MET 12 HG2 -0.05 0.10 -0.06 -0.04 2.63 2.58 1uncA15 MET 12 HG3 0.01 -0.08 0.11 -0.04 2.56 2.55 1uncA15 MET 12 HE3 0.03 0.02 -0.10 -0.04 2.10 2.00 1uncA15 THR 13 H -0.00 0.15 0.15 -0.55 8.28 8.03 1uncA15 THR 13 HA 0.06 0.25 0.73 -0.75 4.39 4.67 1uncA15 THR 13 HB 0.03 0.13 0.11 -0.04 4.32 4.54 1uncA15 THR 13 HG23 0.02 0.04 0.09 -0.04 1.22 1.33 1uncA15 PRO 14 HA 0.08 0.14 0.48 -0.51 4.44 4.63 1uncA15 PRO 14 HB2 -0.17 0.07 0.02 -0.04 2.28 2.17 1uncA15 PRO 14 HB3 -0.50 0.06 0.11 -0.04 2.02 1.65 1uncA15 PRO 14 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1uncA15 PRO 14 HG3 -0.06 0.05 0.10 -0.04 2.03 2.08 1uncA15 PRO 14 HD2 0.05 0.08 0.27 -0.04 3.68 4.04 1uncA15 PRO 14 HD3 0.18 0.23 0.23 -0.04 3.65 4.25 1uncA15 ALA 15 H 0.04 0.06 -0.28 -0.55 8.40 7.67 1uncA15 ALA 15 HA 0.01 0.15 0.48 -0.75 4.34 4.23 1uncA15 ALA 15 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1uncA15 ALA 16 H 0.05 -0.00 -0.17 -0.55 8.40 7.74 1uncA15 ALA 16 HA 0.03 0.10 0.46 -0.75 4.34 4.17 1uncA15 ALA 16 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 1uncA15 PHE 17 H 0.21 0.37 -0.24 -0.55 8.34 8.13 1uncA15 PHE 17 HA -0.06 0.04 0.28 -0.75 4.62 4.12 1uncA15 PHE 17 HB2 0.15 0.09 0.07 -0.04 3.15 3.41 1uncA15 PHE 17 HB3 -0.02 0.07 0.05 -0.04 3.06 3.11 1uncA15 PHE 17 HD2 -0.17 -0.02 -0.08 -0.04 7.28 6.97 1uncA15 PHE 17 HE2 -0.18 -0.01 -0.08 -0.04 7.38 7.07 1uncA15 PHE 17 HZ 0.06 -0.05 0.06 -0.04 7.32 7.35 1uncA15 SER 18 H 0.08 0.41 -0.28 -0.55 8.46 8.12 1uncA15 SER 18 HA -0.05 -0.01 0.25 -0.75 4.49 3.93 1uncA15 SER 18 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.89 1uncA15 SER 18 HB3 -0.01 0.03 0.14 -0.04 3.93 4.04 1uncA15 ALA 19 H -0.02 0.26 -0.45 -0.55 8.40 7.64 1uncA15 ALA 19 HA -0.04 -0.03 0.36 -0.75 4.34 3.89 1uncA15 ALA 19 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1uncA15 LEU 20 H -0.15 0.41 -0.32 -0.55 8.37 7.76 1uncA15 LEU 20 HA -0.14 0.05 0.49 -0.75 4.35 4.00 1uncA15 LEU 20 HB2 -0.38 -0.03 -0.01 -0.04 1.64 1.17 1uncA15 LEU 20 HB3 -0.30 -0.08 0.10 -0.04 1.64 1.32 1uncA15 LEU 20 HG -0.21 0.17 0.10 -0.04 1.64 1.66 1uncA15 LEU 20 HD13 -0.38 -0.03 -0.02 -0.04 0.93 0.46 1uncA15 LEU 20 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.67 1uncA15 PRO 21 HA -0.07 0.12 0.56 -0.51 4.44 4.55 1uncA15 PRO 21 HB2 -0.04 -0.15 0.02 -0.04 2.28 2.08 1uncA15 PRO 21 HB3 0.06 0.10 0.16 -0.04 2.02 2.31 1uncA15 PRO 21 HG2 -0.42 -0.09 0.14 -0.04 2.03 1.62 1uncA15 PRO 21 HG3 0.05 0.09 0.11 -0.04 2.03 2.24 1uncA15 PRO 21 HD2 -0.18 0.09 0.27 -0.04 3.68 3.81 1uncA15 PRO 21 HD3 -0.07 0.22 0.20 -0.04 3.65 3.96 1uncA15 ARG 22 H -0.04 0.20 0.19 -0.55 8.46 8.26 1uncA15 ARG 22 HA -0.11 0.13 0.30 -0.75 4.34 3.91 1uncA15 ARG 22 HB2 -0.01 0.09 0.15 -0.04 1.90 2.09 1uncA15 ARG 22 HB3 0.05 -0.05 0.14 -0.04 1.80 1.90 1uncA15 ARG 22 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 1uncA15 ARG 22 HG3 0.05 -0.00 -0.22 -0.04 1.67 1.46 1uncA15 ARG 22 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1uncA15 ARG 22 HD3 -0.02 -0.09 0.04 -0.04 3.22 3.11 1uncA15 TRP 23 H 0.14 0.09 -0.19 -0.55 7.97 7.46 1uncA15 TRP 23 HA 0.00 0.08 0.31 -0.75 4.62 4.26 1uncA15 TRP 23 HB2 0.00 0.06 0.05 -0.04 3.23 3.30 1uncA15 TRP 23 HB3 -0.01 0.00 0.09 -0.04 3.23 3.27 1uncA15 TRP 23 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.15 1uncA15 TRP 23 HE1 -0.01 0.04 0.01 -0.04 10.20 10.20 1uncA15 TRP 23 HE3 0.01 -0.01 -0.24 -0.04 7.59 7.30 1uncA15 TRP 23 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.41 1uncA15 TRP 23 HZ3 0.01 0.03 -0.05 -0.04 7.13 7.07 1uncA15 TRP 23 HH2 0.00 0.03 -0.02 -0.04 7.19 7.16 1uncA15 LYS 24 H -1.40 0.14 -0.30 -0.55 8.42 6.31 1uncA15 LYS 24 HA -1.31 0.07 0.37 -0.75 4.32 2.69 1uncA15 LYS 24 HB2 -1.90 -0.04 0.09 -0.04 1.87 -0.01 1uncA15 LYS 24 HB3 -0.79 0.09 0.11 -0.04 1.79 1.16 1uncA15 LYS 24 HG2 -0.48 0.02 -0.12 -0.04 1.46 0.83 1uncA15 LYS 24 HG3 -0.90 -0.01 0.01 -0.04 1.46 0.52 1uncA15 LYS 24 HD2 -0.21 0.02 -0.01 -0.04 1.69 1.45 1uncA15 LYS 24 HD3 -0.33 -0.02 0.02 -0.04 1.68 1.30 1uncA15 LYS 24 HE2 -0.36 -0.01 0.07 -0.04 2.99 2.65 1uncA15 LYS 24 HE3 -0.28 0.02 -0.01 -0.04 2.99 2.67 1uncA15 GLN 25 H -0.54 0.55 -0.06 -0.55 8.47 7.87 1uncA15 GLN 25 HA -0.81 0.02 0.30 -0.75 4.36 3.11 1uncA15 GLN 25 HB2 -0.46 0.16 -0.11 -0.04 2.15 1.69 1uncA15 GLN 25 HB3 -0.30 0.02 0.03 -0.04 2.02 1.73 1uncA15 GLN 25 HG2 -0.58 -0.09 -0.18 -0.04 2.40 1.51 1uncA15 GLN 25 HG3 -1.47 0.01 -0.03 -0.04 2.39 0.85 1uncA15 GLN 25 HE21 -0.28 0.10 -0.18 -0.04 6.97 6.56 1uncA15 GLN 25 HE22 -0.14 0.05 -0.00 -0.04 7.69 7.55 1uncA15 GLN 26 H -0.13 0.60 -0.25 -0.55 8.47 8.14 1uncA15 GLN 26 HA 0.17 0.00 0.43 -0.75 4.36 4.21 1uncA15 GLN 26 HB2 0.04 0.21 0.11 -0.04 2.15 2.46 1uncA15 GLN 26 HB3 0.10 0.02 -0.01 -0.04 2.02 2.09 1uncA15 GLN 26 HG2 0.13 -0.05 0.01 -0.04 2.40 2.45 1uncA15 GLN 26 HG3 0.08 0.01 -0.01 -0.04 2.39 2.42 1uncA15 GLN 26 HE21 0.11 0.00 -0.03 -0.04 6.97 7.01 1uncA15 GLN 26 HE22 0.15 0.03 -0.03 -0.04 7.69 7.80 1uncA15 ASN 27 H -0.01 0.49 -0.09 -0.55 8.53 8.37 1uncA15 ASN 27 HA 0.12 -0.03 0.47 -0.75 4.76 4.56 1uncA15 ASN 27 HB2 0.21 0.03 0.18 -0.04 2.88 3.25 1uncA15 ASN 27 HB3 -0.02 0.11 0.24 -0.04 2.79 3.08 1uncA15 ASN 27 HD21 0.06 0.03 -0.11 -0.04 7.03 6.98 1uncA15 ASN 27 HD22 0.13 -0.02 -0.05 -0.04 7.74 7.75 1uncA15 LEU 28 H 0.02 0.57 -0.25 -0.55 8.37 8.15 1uncA15 LEU 28 HA 0.13 0.03 0.41 -0.75 4.35 4.17 1uncA15 LEU 28 HB2 0.55 0.08 0.12 -0.04 1.64 2.35 1uncA15 LEU 28 HB3 0.45 -0.01 0.01 -0.04 1.64 2.05 1uncA15 LEU 28 HG -0.16 0.15 -0.12 -0.04 1.64 1.46 1uncA15 LEU 28 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.76 1uncA15 LEU 28 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.72 1uncA15 LYS 29 H 0.44 0.37 -0.08 -0.55 8.42 8.61 1uncA15 LYS 29 HA 0.38 0.08 0.35 -0.75 4.32 4.37 1uncA15 LYS 29 HB2 0.67 0.08 0.12 -0.04 1.87 2.71 1uncA15 LYS 29 HB3 0.37 0.14 0.16 -0.04 1.79 2.42 1uncA15 LYS 29 HG2 0.34 -0.28 -0.08 -0.04 1.46 1.40 1uncA15 LYS 29 HG3 0.46 0.06 0.01 -0.04 1.46 1.95 1uncA15 LYS 29 HD2 0.30 -0.04 -0.09 -0.04 1.69 1.82 1uncA15 LYS 29 HD3 0.51 0.04 -0.05 -0.04 1.68 2.14 1uncA15 LYS 29 HE2 0.12 -0.00 -0.05 -0.04 2.99 3.01 1uncA15 LYS 29 HE3 0.33 0.09 -0.01 -0.04 2.99 3.36 1uncA15 LYS 30 H 0.20 0.60 -0.16 -0.55 8.42 8.50 1uncA15 LYS 30 HA 0.11 -0.04 0.43 -0.75 4.32 4.07 1uncA15 LYS 30 HB2 0.12 0.06 0.18 -0.04 1.87 2.19 1uncA15 LYS 30 HB3 0.08 0.01 -0.01 -0.04 1.79 1.83 1uncA15 LYS 30 HG2 0.11 0.13 -0.00 -0.04 1.46 1.66 1uncA15 LYS 30 HG3 0.18 -0.04 0.02 -0.04 1.46 1.58 1uncA15 LYS 30 HD2 0.13 -0.04 -0.07 -0.04 1.69 1.67 1uncA15 LYS 30 HD3 0.13 -0.03 -0.27 -0.04 1.68 1.46 1uncA15 LYS 30 HE2 0.09 0.01 -0.04 -0.04 2.99 3.01 1uncA15 LYS 30 HE3 0.07 0.03 -0.03 -0.04 2.99 3.01 1uncA15 GLU 31 H 0.10 0.64 -0.01 -0.55 8.60 8.78 1uncA15 GLU 31 HA 0.04 0.01 0.44 -0.75 4.29 4.02 1uncA15 GLU 31 HB2 0.06 0.13 0.21 -0.04 2.09 2.45 1uncA15 GLU 31 HB3 0.04 -0.04 0.03 -0.04 1.99 1.97 1uncA15 GLU 31 HG2 0.06 -0.05 0.06 -0.04 2.34 2.37 1uncA15 GLU 31 HG3 0.08 0.05 0.13 -0.04 2.34 2.55 1uncA15 LYS 32 H 0.04 0.49 -0.16 -0.55 8.42 8.24 1uncA15 LYS 32 HA -0.06 0.03 0.47 -0.75 4.32 4.01 1uncA15 LYS 32 HB2 -0.10 -0.01 0.14 -0.04 1.87 1.85 1uncA15 LYS 32 HB3 -0.21 0.00 0.07 -0.04 1.79 1.61 1uncA15 LYS 32 HG2 -0.18 -0.03 0.06 -0.04 1.46 1.27 1uncA15 LYS 32 HG3 -0.09 0.01 0.06 -0.04 1.46 1.41 1uncA15 LYS 32 HD2 -0.39 -0.05 -0.00 -0.04 1.69 1.20 1uncA15 LYS 32 HD3 -0.47 -0.05 -0.14 -0.04 1.68 0.98 1uncA15 LYS 32 HE2 -2.22 -0.07 0.05 -0.04 2.99 0.71 1uncA15 LYS 32 HE3 -1.01 -0.05 0.00 -0.04 2.99 1.88 1uncA15 GLY 33 H 0.03 0.22 -0.60 -0.55 8.43 7.54 1uncA15 GLY 33 HA2 -0.00 0.06 0.39 -0.51 4.01 3.96 1uncA15 GLY 33 HA3 0.02 0.08 0.25 -0.51 4.01 3.85 1uncA15 LEU 34 H 0.06 0.38 -0.02 -0.55 8.37 8.25 1uncA15 LEU 34 HA 0.07 0.10 0.51 -0.75 4.35 4.27 1uncA15 LEU 34 HB2 0.17 -0.03 0.14 -0.04 1.64 1.88 1uncA15 LEU 34 HB3 0.19 -0.08 -0.09 -0.04 1.64 1.62 1uncA15 LEU 34 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 1uncA15 LEU 34 HD13 -0.10 0.04 -0.17 -0.04 0.93 0.66 1uncA15 LEU 34 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1uncA15 PHE 35 H 0.23 0.14 -0.16 -0.55 8.34 8.00 1uncA15 PHE 35 HA 0.05 0.18 0.24 -0.75 4.62 4.34 1uncA15 PHE 35 HB2 0.07 0.11 -0.31 -0.04 3.15 2.98 1uncA15 PHE 35 HB3 0.10 -0.05 -0.10 -0.04 3.06 2.97 1uncA15 PHE 35 HD2 0.05 0.01 -0.00 -0.04 7.28 7.30 1uncA15 PHE 35 HE2 0.03 -0.01 -0.00 -0.04 7.38 7.35 1uncA15 PHE 35 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29