============================================================================= 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 0.291 -0.197 0.978 -99.200 -91.000 PHE 10 1.000 1.317 -5.151 -0.685 -99.200 -91.000 PHE 17 1.000 1.568 -3.373 3.641 -99.200 -91.000 TRP 23 1.040 9.104 -7.765 11.653 -99.200 -91.000 TRP6 23 1.020 9.308 -9.560 10.072 -99.200 -91.000 PHE 35 1.000 9.024 2.737 -3.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uncA13 LEU 1 H -0.44 0.00 0.02 -0.55 8.37 7.40 1uncA13 LEU 1 HA -0.38 -0.08 0.18 -0.75 4.35 3.32 1uncA13 LEU 1 HB2 -2.06 0.02 0.02 -0.04 1.64 -0.41 1uncA13 LEU 1 HB3 -0.60 -0.02 0.09 -0.04 1.64 1.08 1uncA13 LEU 1 HG -0.32 0.03 -0.05 -0.04 1.64 1.26 1uncA13 LEU 1 HD13 -0.20 0.01 -0.21 -0.04 0.93 0.49 1uncA13 LEU 1 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.64 1uncA13 SER 2 H -0.09 0.09 0.11 -0.55 8.46 8.03 1uncA13 SER 2 HA -0.07 0.22 0.74 -0.75 4.49 4.62 1uncA13 SER 2 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 1uncA13 SER 2 HB3 -0.03 0.15 0.13 -0.04 3.93 4.14 1uncA13 ILE 3 H -0.05 0.22 0.16 -0.55 8.25 8.03 1uncA13 ILE 3 HA -0.06 0.14 0.48 -0.75 4.18 3.98 1uncA13 ILE 3 HB -0.04 0.01 0.19 -0.04 1.89 2.00 1uncA13 ILE 3 HG12 -0.10 -0.00 0.10 -0.04 1.49 1.45 1uncA13 ILE 3 HG13 -0.12 0.04 0.06 -0.04 1.21 1.15 1uncA13 ILE 3 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 1uncA13 ILE 3 HD13 -0.06 0.02 0.04 -0.04 0.88 0.84 1uncA13 GLU 4 H -0.00 0.06 -0.15 -0.55 8.60 7.96 1uncA13 GLU 4 HA 0.02 0.12 0.42 -0.75 4.29 4.10 1uncA13 GLU 4 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1uncA13 GLU 4 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 1uncA13 GLU 4 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 1uncA13 GLU 4 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 1uncA13 ASP 5 H 0.01 -0.03 -0.21 -0.55 8.40 7.62 1uncA13 ASP 5 HA 0.02 0.11 0.38 -0.75 4.63 4.39 1uncA13 ASP 5 HB2 0.01 -0.03 0.13 -0.04 2.71 2.77 1uncA13 ASP 5 HB3 -0.03 -0.03 0.13 -0.04 2.70 2.73 1uncA13 PHE 6 H 0.11 0.50 -0.29 -0.55 8.34 8.11 1uncA13 PHE 6 HA -0.04 0.06 0.34 -0.75 4.62 4.22 1uncA13 PHE 6 HB2 -0.14 0.02 -0.00 -0.04 3.15 2.99 1uncA13 PHE 6 HB3 -0.12 0.06 0.15 -0.04 3.06 3.12 1uncA13 PHE 6 HD2 -0.19 0.02 -0.08 -0.04 7.28 6.99 1uncA13 PHE 6 HE2 -1.06 -0.04 -0.36 -0.04 7.38 5.88 1uncA13 PHE 6 HZ -2.37 -0.02 -0.14 -0.04 7.32 4.75 1uncA13 THR 7 H 0.16 0.53 -0.01 -0.55 8.28 8.41 1uncA13 THR 7 HA -0.11 0.14 0.43 -0.75 4.39 4.09 1uncA13 THR 7 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 1uncA13 THR 7 HG23 0.11 0.02 0.12 -0.04 1.22 1.43 1uncA13 GLN 8 H 0.00 0.53 -0.13 -0.55 8.47 8.32 1uncA13 GLN 8 HA -0.02 0.02 0.44 -0.75 4.36 4.04 1uncA13 GLN 8 HB2 0.00 0.07 0.12 -0.04 2.15 2.30 1uncA13 GLN 8 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 1uncA13 GLN 8 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 1uncA13 GLN 8 HG3 0.00 0.02 0.07 -0.04 2.39 2.44 1uncA13 GLN 8 HE21 0.01 0.13 -0.43 -0.04 6.97 6.65 1uncA13 GLN 8 HE22 0.01 -0.07 -0.15 -0.04 7.69 7.44 1uncA13 ALA 9 H -0.03 0.45 -0.19 -0.55 8.40 8.07 1uncA13 ALA 9 HA -0.07 0.03 0.39 -0.75 4.34 3.93 1uncA13 ALA 9 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.41 1uncA13 PHE 10 H -0.12 0.42 -0.09 -0.55 8.34 7.99 1uncA13 PHE 10 HA -0.21 0.13 0.59 -0.75 4.62 4.37 1uncA13 PHE 10 HB2 -0.95 0.18 0.06 -0.04 3.15 2.41 1uncA13 PHE 10 HB3 -0.55 -0.15 -0.12 -0.04 3.06 2.20 1uncA13 PHE 10 HD2 -0.41 0.01 -0.08 -0.04 7.28 6.76 1uncA13 PHE 10 HE2 0.06 -0.04 -0.06 -0.04 7.38 7.30 1uncA13 PHE 10 HZ 0.23 -0.07 -0.24 -0.04 7.32 7.20 1uncA13 GLY 11 H -0.08 0.50 0.12 -0.55 8.43 8.43 1uncA13 GLY 11 HA2 -0.02 0.08 0.62 -0.51 4.01 4.18 1uncA13 GLY 11 HA3 -0.03 0.05 0.35 -0.51 4.01 3.86 1uncA13 MET 12 H -0.14 0.17 0.03 -0.55 8.47 7.99 1uncA13 MET 12 HA -0.02 0.14 0.67 -0.75 4.52 4.54 1uncA13 MET 12 HB2 0.01 0.15 -0.21 -0.04 2.15 2.06 1uncA13 MET 12 HB3 -0.32 -0.00 -0.14 -0.04 2.03 1.52 1uncA13 MET 12 HG2 -0.00 0.07 -0.07 -0.04 2.63 2.59 1uncA13 MET 12 HG3 0.01 -0.08 0.11 -0.04 2.56 2.56 1uncA13 MET 12 HE3 -0.00 0.02 -0.10 -0.04 2.10 1.97 1uncA13 THR 13 H 0.01 0.15 0.14 -0.55 8.28 8.03 1uncA13 THR 13 HA 0.07 0.24 0.66 -0.75 4.39 4.60 1uncA13 THR 13 HB 0.03 0.13 0.10 -0.04 4.32 4.54 1uncA13 THR 13 HG23 0.02 0.04 0.10 -0.04 1.22 1.34 1uncA13 PRO 14 HA -0.01 0.13 0.44 -0.51 4.44 4.49 1uncA13 PRO 14 HB2 -0.04 0.04 0.01 -0.04 2.28 2.24 1uncA13 PRO 14 HB3 -0.20 0.07 0.09 -0.04 2.02 1.94 1uncA13 PRO 14 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 1uncA13 PRO 14 HG3 -0.09 0.08 0.11 -0.04 2.03 2.08 1uncA13 PRO 14 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1uncA13 PRO 14 HD3 0.17 0.27 0.27 -0.04 3.65 4.31 1uncA13 ALA 15 H 0.04 0.06 -0.34 -0.55 8.40 7.62 1uncA13 ALA 15 HA 0.01 0.13 0.41 -0.75 4.34 4.14 1uncA13 ALA 15 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1uncA13 ALA 16 H 0.06 0.01 -0.14 -0.55 8.40 7.79 1uncA13 ALA 16 HA 0.03 0.09 0.42 -0.75 4.34 4.12 1uncA13 ALA 16 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1uncA13 PHE 17 H 0.22 0.42 -0.25 -0.55 8.34 8.19 1uncA13 PHE 17 HA -0.07 0.05 0.30 -0.75 4.62 4.14 1uncA13 PHE 17 HB2 0.19 0.07 0.01 -0.04 3.15 3.38 1uncA13 PHE 17 HB3 -0.06 0.05 0.02 -0.04 3.06 3.03 1uncA13 PHE 17 HD2 -0.21 -0.02 -0.10 -0.04 7.28 6.90 1uncA13 PHE 17 HE2 -0.36 -0.00 -0.10 -0.04 7.38 6.88 1uncA13 PHE 17 HZ -0.07 -0.03 0.05 -0.04 7.32 7.23 1uncA13 SER 18 H 0.07 0.46 -0.23 -0.55 8.46 8.21 1uncA13 SER 18 HA -0.06 -0.01 0.23 -0.75 4.49 3.90 1uncA13 SER 18 HB2 -0.04 -0.06 0.05 -0.04 3.95 3.87 1uncA13 SER 18 HB3 -0.02 0.00 0.12 -0.04 3.93 3.99 1uncA13 ALA 19 H -0.03 0.27 -0.39 -0.55 8.40 7.71 1uncA13 ALA 19 HA -0.04 -0.03 0.36 -0.75 4.34 3.88 1uncA13 ALA 19 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1uncA13 LEU 20 H -0.16 0.36 -0.35 -0.55 8.37 7.68 1uncA13 LEU 20 HA -0.14 0.04 0.48 -0.75 4.35 3.97 1uncA13 LEU 20 HB2 -0.39 -0.03 -0.02 -0.04 1.64 1.17 1uncA13 LEU 20 HB3 -0.31 -0.08 0.11 -0.04 1.64 1.31 1uncA13 LEU 20 HG -0.23 0.19 0.11 -0.04 1.64 1.66 1uncA13 LEU 20 HD13 -0.45 -0.03 -0.01 -0.04 0.93 0.40 1uncA13 LEU 20 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.66 1uncA13 PRO 21 HA -0.07 0.13 0.58 -0.51 4.44 4.57 1uncA13 PRO 21 HB2 -0.06 -0.14 0.05 -0.04 2.28 2.08 1uncA13 PRO 21 HB3 0.06 0.10 0.17 -0.04 2.02 2.30 1uncA13 PRO 21 HG2 -0.46 -0.10 0.15 -0.04 2.03 1.58 1uncA13 PRO 21 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 1uncA13 PRO 21 HD2 -0.19 0.09 0.27 -0.04 3.68 3.80 1uncA13 PRO 21 HD3 -0.08 0.21 0.20 -0.04 3.65 3.94 1uncA13 ARG 22 H -0.04 0.20 0.20 -0.55 8.46 8.26 1uncA13 ARG 22 HA -0.13 0.15 0.24 -0.75 4.34 3.85 1uncA13 ARG 22 HB2 -0.01 0.08 0.16 -0.04 1.90 2.09 1uncA13 ARG 22 HB3 0.04 -0.03 0.08 -0.04 1.80 1.85 1uncA13 ARG 22 HG2 0.02 0.00 -0.03 -0.04 1.67 1.63 1uncA13 ARG 22 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 1uncA13 ARG 22 HD2 -0.01 0.01 0.03 -0.04 3.22 3.20 1uncA13 ARG 22 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 1uncA13 TRP 23 H 0.10 0.07 -0.26 -0.55 7.97 7.33 1uncA13 TRP 23 HA -0.01 0.09 0.39 -0.75 4.62 4.35 1uncA13 TRP 23 HB2 -0.00 0.05 0.04 -0.04 3.23 3.28 1uncA13 TRP 23 HB3 -0.01 -0.00 0.08 -0.04 3.23 3.26 1uncA13 TRP 23 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.15 1uncA13 TRP 23 HE1 -0.02 0.04 0.02 -0.04 10.20 10.20 1uncA13 TRP 23 HE3 0.00 -0.01 -0.26 -0.04 7.59 7.28 1uncA13 TRP 23 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.41 1uncA13 TRP 23 HZ3 0.01 0.03 -0.06 -0.04 7.13 7.07 1uncA13 TRP 23 HH2 -0.00 0.03 -0.02 -0.04 7.19 7.15 1uncA13 LYS 24 H -1.43 0.15 -0.24 -0.55 8.42 6.35 1uncA13 LYS 24 HA -1.40 0.06 0.31 -0.75 4.32 2.54 1uncA13 LYS 24 HB2 -1.93 -0.04 0.10 -0.04 1.87 -0.04 1uncA13 LYS 24 HB3 -0.81 0.08 0.12 -0.04 1.79 1.15 1uncA13 LYS 24 HG2 -0.50 0.02 -0.13 -0.04 1.46 0.81 1uncA13 LYS 24 HG3 -0.93 -0.01 0.01 -0.04 1.46 0.49 1uncA13 LYS 24 HD2 -0.21 0.02 -0.02 -0.04 1.69 1.44 1uncA13 LYS 24 HD3 -0.32 -0.02 0.02 -0.04 1.68 1.31 1uncA13 LYS 24 HE2 -0.36 -0.01 0.07 -0.04 2.99 2.64 1uncA13 LYS 24 HE3 -0.30 0.02 -0.02 -0.04 2.99 2.66 1uncA13 GLN 25 H -0.56 0.48 -0.08 -0.55 8.47 7.76 1uncA13 GLN 25 HA -0.87 0.03 0.31 -0.75 4.36 3.08 1uncA13 GLN 25 HB2 -0.46 0.15 -0.10 -0.04 2.15 1.71 1uncA13 GLN 25 HB3 -0.28 0.07 0.03 -0.04 2.02 1.79 1uncA13 GLN 25 HG2 -0.32 -0.08 -0.19 -0.04 2.40 1.78 1uncA13 GLN 25 HG3 -1.15 0.03 -0.07 -0.04 2.39 1.16 1uncA13 GLN 25 HE21 -0.29 -0.01 -0.16 -0.04 6.97 6.46 1uncA13 GLN 25 HE22 -0.14 0.15 -0.01 -0.04 7.69 7.64 1uncA13 GLN 26 H -0.12 0.47 -0.29 -0.55 8.47 7.98 1uncA13 GLN 26 HA 0.18 0.03 0.40 -0.75 4.36 4.21 1uncA13 GLN 26 HB2 0.03 0.22 0.15 -0.04 2.15 2.51 1uncA13 GLN 26 HB3 0.10 0.01 0.00 -0.04 2.02 2.09 1uncA13 GLN 26 HG2 0.11 -0.03 0.00 -0.04 2.40 2.44 1uncA13 GLN 26 HG3 0.07 -0.01 0.01 -0.04 2.39 2.42 1uncA13 GLN 26 HE21 0.11 0.01 -0.03 -0.04 6.97 7.01 1uncA13 GLN 26 HE22 0.13 -0.01 -0.03 -0.04 7.69 7.74 1uncA13 ASN 27 H -0.01 0.49 -0.09 -0.55 8.53 8.38 1uncA13 ASN 27 HA 0.13 -0.04 0.46 -0.75 4.76 4.55 1uncA13 ASN 27 HB2 0.24 0.05 0.16 -0.04 2.88 3.29 1uncA13 ASN 27 HB3 0.01 0.09 0.17 -0.04 2.79 3.02 1uncA13 ASN 27 HD21 0.12 0.04 -0.13 -0.04 7.03 7.02 1uncA13 ASN 27 HD22 0.16 -0.02 -0.03 -0.04 7.74 7.82 1uncA13 LEU 28 H 0.01 0.56 -0.28 -0.55 8.37 8.11 1uncA13 LEU 28 HA 0.13 0.01 0.42 -0.75 4.35 4.16 1uncA13 LEU 28 HB2 0.46 0.10 0.11 -0.04 1.64 2.27 1uncA13 LEU 28 HB3 0.43 -0.03 -0.01 -0.04 1.64 1.99 1uncA13 LEU 28 HG -0.22 0.14 -0.16 -0.04 1.64 1.36 1uncA13 LEU 28 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 1uncA13 LEU 28 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.70 1uncA13 LYS 29 H 0.43 0.34 -0.09 -0.55 8.42 8.55 1uncA13 LYS 29 HA 0.33 0.03 0.33 -0.75 4.32 4.25 1uncA13 LYS 29 HB2 0.64 0.01 0.12 -0.04 1.87 2.60 1uncA13 LYS 29 HB3 0.35 0.17 0.12 -0.04 1.79 2.39 1uncA13 LYS 29 HG2 0.33 0.02 -0.08 -0.04 1.46 1.68 1uncA13 LYS 29 HG3 0.40 -0.03 -0.01 -0.04 1.46 1.78 1uncA13 LYS 29 HD2 0.28 -0.06 -0.09 -0.04 1.69 1.78 1uncA13 LYS 29 HD3 0.48 -0.02 -0.04 -0.04 1.68 2.05 1uncA13 LYS 29 HE2 0.14 -0.07 -0.04 -0.04 2.99 2.97 1uncA13 LYS 29 HE3 0.32 0.04 0.01 -0.04 2.99 3.32 1uncA13 LYS 30 H 0.19 0.45 -0.18 -0.55 8.42 8.33 1uncA13 LYS 30 HA 0.12 0.01 0.39 -0.75 4.32 4.08 1uncA13 LYS 30 HB2 0.14 0.10 0.09 -0.04 1.87 2.16 1uncA13 LYS 30 HB3 0.12 0.04 0.16 -0.04 1.79 2.06 1uncA13 LYS 30 HG2 0.07 0.01 -0.11 -0.04 1.46 1.39 1uncA13 LYS 30 HG3 0.09 -0.05 0.01 -0.04 1.46 1.47 1uncA13 LYS 30 HD2 0.09 0.01 -0.03 -0.04 1.69 1.72 1uncA13 LYS 30 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1uncA13 LYS 30 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.99 1uncA13 LYS 30 HE3 0.12 0.04 -0.10 -0.04 2.99 3.01 1uncA13 GLU 31 H 0.11 0.69 0.02 -0.55 8.60 8.87 1uncA13 GLU 31 HA 0.05 0.02 0.42 -0.75 4.29 4.03 1uncA13 GLU 31 HB2 0.06 -0.06 0.10 -0.04 2.09 2.15 1uncA13 GLU 31 HB3 0.08 -0.00 0.16 -0.04 1.99 2.19 1uncA13 GLU 31 HG2 0.09 0.20 0.23 -0.04 2.34 2.82 1uncA13 GLU 31 HG3 0.06 -0.02 -0.14 -0.04 2.34 2.20 1uncA13 LYS 32 H 0.07 0.49 -0.21 -0.55 8.42 8.21 1uncA13 LYS 32 HA -0.02 0.03 0.53 -0.75 4.32 4.11 1uncA13 LYS 32 HB2 -0.05 0.06 0.11 -0.04 1.87 1.94 1uncA13 LYS 32 HB3 -0.16 -0.03 0.07 -0.04 1.79 1.63 1uncA13 LYS 32 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1uncA13 LYS 32 HG3 0.03 0.02 0.06 -0.04 1.46 1.54 1uncA13 LYS 32 HD2 -0.06 -0.03 -0.16 -0.04 1.69 1.39 1uncA13 LYS 32 HD3 -0.38 0.01 -0.02 -0.04 1.68 1.26 1uncA13 LYS 32 HE2 0.12 -0.03 -0.02 -0.04 2.99 3.02 1uncA13 LYS 32 HE3 0.19 -0.03 -0.04 -0.04 2.99 3.06 1uncA13 GLY 33 H 0.03 0.31 -0.68 -0.55 8.43 7.55 1uncA13 GLY 33 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 1uncA13 GLY 33 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 1uncA13 LEU 34 H 0.02 0.39 -0.16 -0.55 8.37 8.07 1uncA13 LEU 34 HA 0.01 0.10 0.49 -0.75 4.35 4.19 1uncA13 LEU 34 HB2 0.06 -0.03 0.09 -0.04 1.64 1.72 1uncA13 LEU 34 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.50 1uncA13 LEU 34 HG -0.16 0.01 -0.15 -0.04 1.64 1.30 1uncA13 LEU 34 HD13 -0.71 -0.03 -0.11 -0.04 0.93 0.05 1uncA13 LEU 34 HD23 -0.16 0.01 -0.03 -0.04 0.89 0.67 1uncA13 PHE 35 H 0.19 0.35 -0.16 -0.55 8.34 8.17 1uncA13 PHE 35 HA 0.04 0.17 0.22 -0.75 4.62 4.29 1uncA13 PHE 35 HB2 0.07 0.14 -0.35 -0.04 3.15 2.96 1uncA13 PHE 35 HB3 0.11 -0.05 -0.10 -0.04 3.06 2.98 1uncA13 PHE 35 HD2 0.05 0.04 0.00 -0.04 7.28 7.33 1uncA13 PHE 35 HE2 0.03 -0.00 0.01 -0.04 7.38 7.37 1uncA13 PHE 35 HZ 0.03 -0.02 0.00 -0.04 7.32 7.29