============================================================================= 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 0.020 -0.764 0.672 -99.200 -91.000 PHE 10 1.000 1.155 -5.912 -1.553 -99.200 -91.000 PHE 17 1.000 1.551 -4.015 3.371 -99.200 -91.000 TRP 23 1.040 8.164 -9.184 11.330 -99.200 -91.000 TRP6 23 1.020 8.315 -10.945 9.707 -99.200 -91.000 PHE 35 1.000 11.613 -3.710 -4.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uncA19 LEU 1 H 0.05 0.00 0.05 -0.55 8.37 7.92 1uncA19 LEU 1 HA 0.06 -0.10 0.18 -0.75 4.35 3.73 1uncA19 LEU 1 HB2 0.09 0.04 0.02 -0.04 1.64 1.75 1uncA19 LEU 1 HB3 0.05 0.00 0.09 -0.04 1.64 1.74 1uncA19 LEU 1 HG 0.12 0.08 -0.06 -0.04 1.64 1.74 1uncA19 LEU 1 HD13 -0.03 -0.00 -0.21 -0.04 0.93 0.64 1uncA19 LEU 1 HD23 0.18 -0.01 -0.14 -0.04 0.89 0.88 1uncA19 SER 2 H 0.04 0.04 0.12 -0.55 8.46 8.11 1uncA19 SER 2 HA 0.00 0.23 0.73 -0.75 4.49 4.70 1uncA19 SER 2 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1uncA19 SER 2 HB3 0.02 0.15 0.13 -0.04 3.93 4.19 1uncA19 ILE 3 H -0.00 0.23 0.16 -0.55 8.25 8.08 1uncA19 ILE 3 HA -0.02 0.13 0.47 -0.75 4.18 4.01 1uncA19 ILE 3 HB -0.01 0.01 0.19 -0.04 1.89 2.04 1uncA19 ILE 3 HG12 -0.07 -0.01 0.10 -0.04 1.49 1.47 1uncA19 ILE 3 HG13 -0.08 0.05 0.06 -0.04 1.21 1.20 1uncA19 ILE 3 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 1uncA19 ILE 3 HD13 -0.03 0.02 0.03 -0.04 0.88 0.86 1uncA19 GLU 4 H 0.03 0.05 -0.18 -0.55 8.60 7.96 1uncA19 GLU 4 HA 0.05 0.12 0.45 -0.75 4.29 4.15 1uncA19 GLU 4 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 1uncA19 GLU 4 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1uncA19 GLU 4 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1uncA19 GLU 4 HG3 0.02 0.03 -0.10 -0.04 2.34 2.25 1uncA19 ASP 5 H 0.05 -0.02 -0.17 -0.55 8.40 7.72 1uncA19 ASP 5 HA 0.03 0.09 0.33 -0.75 4.63 4.33 1uncA19 ASP 5 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 1uncA19 ASP 5 HB3 0.06 -0.03 0.13 -0.04 2.70 2.82 1uncA19 PHE 6 H 0.18 0.51 -0.31 -0.55 8.34 8.16 1uncA19 PHE 6 HA 0.00 0.03 0.34 -0.75 4.62 4.24 1uncA19 PHE 6 HB2 -0.04 0.03 0.00 -0.04 3.15 3.10 1uncA19 PHE 6 HB3 -0.04 0.06 0.15 -0.04 3.06 3.19 1uncA19 PHE 6 HD2 -0.11 0.01 -0.07 -0.04 7.28 7.07 1uncA19 PHE 6 HE2 -0.86 -0.06 -0.30 -0.04 7.38 6.12 1uncA19 PHE 6 HZ -1.16 -0.02 -0.06 -0.04 7.32 6.03 1uncA19 THR 7 H 0.22 0.52 -0.00 -0.55 8.28 8.47 1uncA19 THR 7 HA -0.05 0.18 0.44 -0.75 4.39 4.20 1uncA19 THR 7 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 1uncA19 THR 7 HG23 0.15 0.01 0.12 -0.04 1.22 1.46 1uncA19 GLN 8 H 0.02 0.58 -0.07 -0.55 8.47 8.46 1uncA19 GLN 8 HA -0.02 0.04 0.42 -0.75 4.36 4.05 1uncA19 GLN 8 HB2 -0.01 0.03 0.04 -0.04 2.15 2.17 1uncA19 GLN 8 HB3 -0.02 -0.00 0.03 -0.04 2.02 1.99 1uncA19 GLN 8 HG2 0.01 0.11 0.05 -0.04 2.40 2.54 1uncA19 GLN 8 HG3 0.00 -0.05 -0.02 -0.04 2.39 2.29 1uncA19 GLN 8 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.85 1uncA19 GLN 8 HE22 0.01 0.01 -0.11 -0.04 7.69 7.55 1uncA19 ALA 9 H -0.05 0.46 -0.19 -0.55 8.40 8.08 1uncA19 ALA 9 HA -0.12 0.02 0.42 -0.75 4.34 3.91 1uncA19 ALA 9 HB3 -0.17 -0.02 0.09 -0.04 1.41 1.28 1uncA19 PHE 10 H -0.11 0.38 -0.12 -0.55 8.34 7.93 1uncA19 PHE 10 HA -0.19 0.12 0.58 -0.75 4.62 4.37 1uncA19 PHE 10 HB2 -0.70 0.18 0.11 -0.04 3.15 2.71 1uncA19 PHE 10 HB3 -0.40 -0.08 -0.12 -0.04 3.06 2.41 1uncA19 PHE 10 HD2 -0.50 0.03 -0.02 -0.04 7.28 6.74 1uncA19 PHE 10 HE2 -0.13 -0.04 -0.06 -0.04 7.38 7.11 1uncA19 PHE 10 HZ 0.01 -0.03 -0.39 -0.04 7.32 6.88 1uncA19 GLY 11 H -0.05 0.48 0.13 -0.55 8.43 8.46 1uncA19 GLY 11 HA2 -0.01 0.10 0.68 -0.51 4.01 4.26 1uncA19 GLY 11 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1uncA19 MET 12 H -0.11 0.20 0.12 -0.55 8.47 8.13 1uncA19 MET 12 HA -0.03 0.12 0.70 -0.75 4.52 4.56 1uncA19 MET 12 HB2 -0.04 -0.07 0.04 -0.04 2.15 2.04 1uncA19 MET 12 HB3 -0.07 0.13 -0.28 -0.04 2.03 1.77 1uncA19 MET 12 HG2 -0.54 -0.05 -0.14 -0.04 2.63 1.86 1uncA19 MET 12 HG3 -0.22 0.04 -0.29 -0.04 2.56 2.05 1uncA19 MET 12 HE3 -0.02 -0.00 -0.11 -0.04 2.10 1.93 1uncA19 THR 13 H 0.02 0.14 0.14 -0.55 8.28 8.04 1uncA19 THR 13 HA 0.10 0.21 0.65 -0.75 4.39 4.61 1uncA19 THR 13 HB 0.05 0.12 0.14 -0.04 4.32 4.59 1uncA19 THR 13 HG23 0.03 0.04 0.11 -0.04 1.22 1.37 1uncA19 PRO 14 HA 0.38 0.15 0.49 -0.51 4.44 4.95 1uncA19 PRO 14 HB2 -0.16 0.06 0.04 -0.04 2.28 2.18 1uncA19 PRO 14 HB3 -0.47 0.07 0.12 -0.04 2.02 1.70 1uncA19 PRO 14 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 1uncA19 PRO 14 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1uncA19 PRO 14 HD2 0.09 0.07 0.27 -0.04 3.68 4.07 1uncA19 PRO 14 HD3 0.22 0.25 0.26 -0.04 3.65 4.34 1uncA19 ALA 15 H 0.08 0.06 -0.26 -0.55 8.40 7.74 1uncA19 ALA 15 HA 0.03 0.16 0.53 -0.75 4.34 4.31 1uncA19 ALA 15 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1uncA19 ALA 16 H 0.07 0.01 -0.18 -0.55 8.40 7.76 1uncA19 ALA 16 HA 0.02 0.10 0.42 -0.75 4.34 4.13 1uncA19 ALA 16 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1uncA19 PHE 17 H 0.26 0.30 -0.33 -0.55 8.34 8.01 1uncA19 PHE 17 HA -0.07 0.06 0.40 -0.75 4.62 4.26 1uncA19 PHE 17 HB2 0.30 0.07 0.08 -0.04 3.15 3.56 1uncA19 PHE 17 HB3 0.11 0.09 0.07 -0.04 3.06 3.28 1uncA19 PHE 17 HD2 -0.13 -0.01 -0.08 -0.04 7.28 7.03 1uncA19 PHE 17 HE2 -0.32 -0.02 -0.10 -0.04 7.38 6.90 1uncA19 PHE 17 HZ -0.06 -0.06 0.11 -0.04 7.32 7.28 1uncA19 SER 18 H 0.11 0.41 -0.26 -0.55 8.46 8.17 1uncA19 SER 18 HA -0.05 -0.01 0.30 -0.75 4.49 3.98 1uncA19 SER 18 HB2 0.01 0.05 0.18 -0.04 3.95 4.14 1uncA19 SER 18 HB3 -0.02 -0.05 0.05 -0.04 3.93 3.87 1uncA19 ALA 19 H -0.02 0.31 -0.41 -0.55 8.40 7.73 1uncA19 ALA 19 HA -0.04 -0.03 0.38 -0.75 4.34 3.89 1uncA19 ALA 19 HB3 -0.03 0.01 0.07 -0.04 1.41 1.43 1uncA19 LEU 20 H -0.16 0.37 -0.37 -0.55 8.37 7.66 1uncA19 LEU 20 HA -0.15 0.03 0.55 -0.75 4.35 4.03 1uncA19 LEU 20 HB2 -0.41 -0.02 -0.03 -0.04 1.64 1.14 1uncA19 LEU 20 HB3 -0.32 -0.09 0.10 -0.04 1.64 1.29 1uncA19 LEU 20 HG -0.24 0.22 0.14 -0.04 1.64 1.72 1uncA19 LEU 20 HD13 -0.46 -0.04 -0.01 -0.04 0.93 0.38 1uncA19 LEU 20 HD23 -0.14 -0.03 -0.03 -0.04 0.89 0.64 1uncA19 PRO 21 HA -0.07 0.12 0.54 -0.51 4.44 4.52 1uncA19 PRO 21 HB2 -0.06 -0.15 0.05 -0.04 2.28 2.08 1uncA19 PRO 21 HB3 0.05 0.10 0.16 -0.04 2.02 2.30 1uncA19 PRO 21 HG2 -0.43 -0.09 0.15 -0.04 2.03 1.62 1uncA19 PRO 21 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 1uncA19 PRO 21 HD2 -0.19 0.09 0.27 -0.04 3.68 3.80 1uncA19 PRO 21 HD3 -0.08 0.21 0.20 -0.04 3.65 3.94 1uncA19 ARG 22 H -0.04 0.20 0.20 -0.55 8.46 8.27 1uncA19 ARG 22 HA -0.13 0.16 0.25 -0.75 4.34 3.87 1uncA19 ARG 22 HB2 -0.01 0.09 0.17 -0.04 1.90 2.10 1uncA19 ARG 22 HB3 0.04 -0.04 0.10 -0.04 1.80 1.87 1uncA19 ARG 22 HG2 0.03 0.00 -0.04 -0.04 1.67 1.63 1uncA19 ARG 22 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 1uncA19 ARG 22 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1uncA19 ARG 22 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 1uncA19 TRP 23 H 0.10 0.07 -0.26 -0.55 7.97 7.33 1uncA19 TRP 23 HA -0.00 0.10 0.41 -0.75 4.62 4.37 1uncA19 TRP 23 HB2 -0.00 0.05 0.05 -0.04 3.23 3.29 1uncA19 TRP 23 HB3 -0.01 0.00 0.08 -0.04 3.23 3.26 1uncA19 TRP 23 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.15 1uncA19 TRP 23 HE1 -0.02 0.04 0.02 -0.04 10.20 10.19 1uncA19 TRP 23 HE3 0.00 -0.02 -0.25 -0.04 7.59 7.29 1uncA19 TRP 23 HZ2 -0.02 0.02 -0.00 -0.04 7.44 7.40 1uncA19 TRP 23 HZ3 0.00 0.02 -0.05 -0.04 7.13 7.06 1uncA19 TRP 23 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 1uncA19 LYS 24 H -1.43 0.17 -0.23 -0.55 8.42 6.38 1uncA19 LYS 24 HA -1.47 0.06 0.32 -0.75 4.32 2.48 1uncA19 LYS 24 HB2 -1.96 -0.04 0.10 -0.04 1.87 -0.07 1uncA19 LYS 24 HB3 -0.84 0.10 0.11 -0.04 1.79 1.12 1uncA19 LYS 24 HG2 -0.53 0.02 -0.15 -0.04 1.46 0.76 1uncA19 LYS 24 HG3 -0.92 -0.01 0.01 -0.04 1.46 0.49 1uncA19 LYS 24 HD2 -0.22 0.01 -0.02 -0.04 1.69 1.42 1uncA19 LYS 24 HD3 -0.31 -0.02 0.02 -0.04 1.68 1.33 1uncA19 LYS 24 HE2 -0.38 -0.01 0.07 -0.04 2.99 2.63 1uncA19 LYS 24 HE3 -0.33 0.02 -0.02 -0.04 2.99 2.62 1uncA19 GLN 25 H -0.60 0.50 -0.08 -0.55 8.47 7.74 1uncA19 GLN 25 HA -1.00 0.03 0.35 -0.75 4.36 2.98 1uncA19 GLN 25 HB2 -0.53 0.16 -0.09 -0.04 2.15 1.65 1uncA19 GLN 25 HB3 -0.33 0.05 0.01 -0.04 2.02 1.70 1uncA19 GLN 25 HG2 -0.36 -0.08 -0.22 -0.04 2.40 1.70 1uncA19 GLN 25 HG3 -1.35 -0.00 -0.11 -0.04 2.39 0.89 1uncA19 GLN 25 HE21 -0.29 0.14 -0.22 -0.04 6.97 6.56 1uncA19 GLN 25 HE22 -0.13 0.02 -0.01 -0.04 7.69 7.54 1uncA19 GLN 26 H -0.14 0.50 -0.30 -0.55 8.47 7.99 1uncA19 GLN 26 HA 0.19 0.01 0.36 -0.75 4.36 4.18 1uncA19 GLN 26 HB2 0.05 0.25 0.17 -0.04 2.15 2.58 1uncA19 GLN 26 HB3 0.11 -0.01 -0.01 -0.04 2.02 2.07 1uncA19 GLN 26 HG2 0.15 -0.04 0.04 -0.04 2.40 2.51 1uncA19 GLN 26 HG3 0.10 -0.01 -0.00 -0.04 2.39 2.44 1uncA19 GLN 26 HE21 0.06 0.06 -0.03 -0.04 6.97 7.03 1uncA19 GLN 26 HE22 0.07 -0.03 -0.02 -0.04 7.69 7.67 1uncA19 ASN 27 H -0.01 0.57 -0.05 -0.55 8.53 8.49 1uncA19 ASN 27 HA 0.12 -0.05 0.47 -0.75 4.76 4.55 1uncA19 ASN 27 HB2 0.25 -0.04 0.14 -0.04 2.88 3.19 1uncA19 ASN 27 HB3 -0.07 0.12 0.26 -0.04 2.79 3.06 1uncA19 ASN 27 HD21 0.17 -0.02 0.06 -0.04 7.03 7.20 1uncA19 ASN 27 HD22 0.14 0.00 -0.00 -0.04 7.74 7.84 1uncA19 LEU 28 H -0.03 0.57 -0.30 -0.55 8.37 8.07 1uncA19 LEU 28 HA 0.11 0.02 0.43 -0.75 4.35 4.15 1uncA19 LEU 28 HB2 0.37 0.07 0.13 -0.04 1.64 2.17 1uncA19 LEU 28 HB3 0.26 -0.03 0.01 -0.04 1.64 1.83 1uncA19 LEU 28 HG -0.26 0.15 -0.01 -0.04 1.64 1.49 1uncA19 LEU 28 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.61 1uncA19 LEU 28 HD23 -0.09 -0.03 -0.07 -0.04 0.89 0.65 1uncA19 LYS 29 H 0.38 0.41 -0.03 -0.55 8.42 8.63 1uncA19 LYS 29 HA 0.32 0.02 0.34 -0.75 4.32 4.25 1uncA19 LYS 29 HB2 0.48 0.04 0.12 -0.04 1.87 2.48 1uncA19 LYS 29 HB3 0.29 0.15 0.16 -0.04 1.79 2.36 1uncA19 LYS 29 HG2 0.17 -0.06 -0.07 -0.04 1.46 1.47 1uncA19 LYS 29 HG3 0.19 -0.07 0.06 -0.04 1.46 1.59 1uncA19 LYS 29 HD2 0.23 -0.07 -0.07 -0.04 1.69 1.75 1uncA19 LYS 29 HD3 0.38 0.01 -0.03 -0.04 1.68 1.99 1uncA19 LYS 29 HE2 0.14 -0.03 -0.04 -0.04 2.99 3.02 1uncA19 LYS 29 HE3 0.30 0.02 -0.02 -0.04 2.99 3.24 1uncA19 LYS 30 H 0.13 0.61 -0.18 -0.55 8.42 8.43 1uncA19 LYS 30 HA -0.05 0.01 0.47 -0.75 4.32 3.99 1uncA19 LYS 30 HB2 0.13 0.06 0.15 -0.04 1.87 2.18 1uncA19 LYS 30 HB3 0.19 -0.01 -0.02 -0.04 1.79 1.91 1uncA19 LYS 30 HG2 0.33 -0.03 -0.01 -0.04 1.46 1.71 1uncA19 LYS 30 HG3 0.20 0.06 -0.01 -0.04 1.46 1.67 1uncA19 LYS 30 HD2 0.15 -0.01 -0.25 -0.04 1.69 1.54 1uncA19 LYS 30 HD3 0.16 -0.02 -0.06 -0.04 1.68 1.73 1uncA19 LYS 30 HE2 0.15 -0.01 -0.06 -0.04 2.99 3.03 1uncA19 LYS 30 HE3 0.13 -0.03 -0.06 -0.04 2.99 2.99 1uncA19 GLU 31 H 0.05 0.68 0.06 -0.55 8.60 8.85 1uncA19 GLU 31 HA 0.03 0.03 0.36 -0.75 4.29 3.95 1uncA19 GLU 31 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 1uncA19 GLU 31 HB3 0.07 -0.00 0.17 -0.04 1.99 2.19 1uncA19 GLU 31 HG2 0.06 0.15 0.20 -0.04 2.34 2.72 1uncA19 GLU 31 HG3 0.04 -0.04 -0.14 -0.04 2.34 2.15 1uncA19 LYS 32 H -0.03 0.46 -0.21 -0.55 8.42 8.08 1uncA19 LYS 32 HA -0.09 0.04 0.51 -0.75 4.32 4.02 1uncA19 LYS 32 HB2 -0.05 0.06 0.10 -0.04 1.87 1.94 1uncA19 LYS 32 HB3 -0.18 -0.07 0.07 -0.04 1.79 1.57 1uncA19 LYS 32 HG2 -0.29 -0.01 -0.16 -0.04 1.46 0.95 1uncA19 LYS 32 HG3 -0.21 -0.00 0.06 -0.04 1.46 1.27 1uncA19 LYS 32 HD2 -0.61 -0.01 -0.03 -0.04 1.69 0.99 1uncA19 LYS 32 HD3 -0.94 -0.08 -0.06 -0.04 1.68 0.56 1uncA19 LYS 32 HE2 -0.48 -0.03 -0.06 -0.04 2.99 2.37 1uncA19 LYS 32 HE3 -0.39 0.00 -0.00 -0.04 2.99 2.56 1uncA19 GLY 33 H -0.39 0.27 -0.53 -0.55 8.43 7.24 1uncA19 GLY 33 HA2 -0.23 0.08 0.58 -0.51 4.01 3.92 1uncA19 GLY 33 HA3 -0.89 0.06 0.27 -0.51 4.01 2.95 1uncA19 LEU 34 H -0.49 0.26 -0.03 -0.55 8.37 7.56 1uncA19 LEU 34 HA -0.18 0.12 0.53 -0.75 4.35 4.06 1uncA19 LEU 34 HB2 -0.36 0.07 -0.00 -0.04 1.64 1.31 1uncA19 LEU 34 HB3 -0.20 0.00 0.19 -0.04 1.64 1.59 1uncA19 LEU 34 HG -0.01 -0.12 -0.28 -0.04 1.64 1.19 1uncA19 LEU 34 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.76 1uncA19 LEU 34 HD23 -0.23 0.00 -0.07 -0.04 0.89 0.56 1uncA19 PHE 35 H -0.23 0.40 0.00 -0.55 8.34 7.96 1uncA19 PHE 35 HA 0.08 0.01 0.01 -0.75 4.62 3.97 1uncA19 PHE 35 HB2 0.03 0.19 0.13 -0.04 3.15 3.45 1uncA19 PHE 35 HB3 0.04 -0.05 0.01 -0.04 3.06 3.01 1uncA19 PHE 35 HD2 0.03 0.05 -0.19 -0.04 7.28 7.13 1uncA19 PHE 35 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1uncA19 PHE 35 HZ 0.02 0.00 -0.00 -0.04 7.32 7.30