============================================================================= 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 -0.043 -1.505 0.662 -99.200 -91.000 PHE 10 1.000 0.543 -6.216 -0.954 -99.200 -91.000 PHE 17 1.000 1.404 -4.374 3.154 -99.200 -91.000 TRP 23 1.040 8.642 -8.379 11.478 -99.200 -91.000 TRP6 23 1.020 8.840 -10.326 10.091 -99.200 -91.000 PHE 35 1.000 5.176 -0.360 -4.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uncA10 LEU 1 H -0.04 0.00 0.05 -0.55 8.37 7.84 1uncA10 LEU 1 HA -0.06 0.01 0.12 -0.75 4.35 3.66 1uncA10 LEU 1 HB2 -0.17 0.01 0.10 -0.04 1.64 1.55 1uncA10 LEU 1 HB3 -0.03 0.04 0.04 -0.04 1.64 1.65 1uncA10 LEU 1 HG 0.01 -0.01 -0.05 -0.04 1.64 1.54 1uncA10 LEU 1 HD13 -0.01 -0.05 -0.32 -0.04 0.93 0.51 1uncA10 LEU 1 HD23 0.21 0.02 -0.05 -0.04 0.89 1.03 1uncA10 SER 2 H -0.04 0.10 0.04 -0.55 8.46 8.02 1uncA10 SER 2 HA -0.03 0.00 0.43 -0.75 4.49 4.14 1uncA10 SER 2 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 1uncA10 SER 2 HB3 -0.04 0.08 0.02 -0.04 3.93 3.94 1uncA10 ILE 3 H -0.02 0.20 0.13 -0.55 8.25 8.01 1uncA10 ILE 3 HA -0.00 0.08 0.26 -0.75 4.18 3.76 1uncA10 ILE 3 HB -0.01 0.01 0.17 -0.04 1.89 2.02 1uncA10 ILE 3 HG12 -0.05 -0.00 0.10 -0.04 1.49 1.49 1uncA10 ILE 3 HG13 -0.05 -0.01 0.05 -0.04 1.21 1.16 1uncA10 ILE 3 HG23 0.02 0.02 -0.08 -0.04 0.93 0.84 1uncA10 ILE 3 HD13 -0.03 0.02 0.03 -0.04 0.88 0.86 1uncA10 GLU 4 H 0.01 0.04 -0.38 -0.55 8.60 7.73 1uncA10 GLU 4 HA 0.04 0.06 0.38 -0.75 4.29 4.01 1uncA10 GLU 4 HB2 0.01 -0.03 0.07 -0.04 2.09 2.09 1uncA10 GLU 4 HB3 0.00 0.07 -0.00 -0.04 1.99 2.01 1uncA10 GLU 4 HG2 0.02 0.01 -0.00 -0.04 2.34 2.32 1uncA10 GLU 4 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1uncA10 ASP 5 H 0.00 0.38 -0.15 -0.55 8.40 8.09 1uncA10 ASP 5 HA 0.02 0.04 0.37 -0.75 4.63 4.31 1uncA10 ASP 5 HB2 -0.13 -0.03 0.18 -0.04 2.71 2.69 1uncA10 ASP 5 HB3 -0.14 0.16 0.16 -0.04 2.70 2.84 1uncA10 PHE 6 H 0.20 0.21 -0.19 -0.55 8.34 8.02 1uncA10 PHE 6 HA 0.22 0.06 0.41 -0.75 4.62 4.55 1uncA10 PHE 6 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 1uncA10 PHE 6 HB3 -0.05 0.05 0.13 -0.04 3.06 3.14 1uncA10 PHE 6 HD2 -0.18 0.02 -0.09 -0.04 7.28 6.99 1uncA10 PHE 6 HE2 -1.27 0.01 -0.47 -0.04 7.38 5.60 1uncA10 PHE 6 HZ -3.44 -0.01 -0.09 -0.04 7.32 3.74 1uncA10 THR 7 H 0.21 0.45 -0.04 -0.55 8.28 8.35 1uncA10 THR 7 HA -0.03 0.18 0.37 -0.75 4.39 4.15 1uncA10 THR 7 HB 0.04 -0.01 -0.00 -0.04 4.32 4.30 1uncA10 THR 7 HG23 0.12 0.00 0.10 -0.04 1.22 1.40 1uncA10 GLN 8 H 0.06 0.59 -0.07 -0.55 8.47 8.50 1uncA10 GLN 8 HA 0.01 0.02 0.31 -0.75 4.36 3.95 1uncA10 GLN 8 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 1uncA10 GLN 8 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 1uncA10 GLN 8 HG2 0.07 0.12 0.18 -0.04 2.40 2.73 1uncA10 GLN 8 HG3 0.05 0.01 -0.13 -0.04 2.39 2.29 1uncA10 GLN 8 HE21 0.03 0.05 -0.01 -0.04 6.97 6.99 1uncA10 GLN 8 HE22 0.00 -0.06 -0.07 -0.04 7.69 7.53 1uncA10 ALA 9 H 0.10 0.44 -0.10 -0.55 8.40 8.29 1uncA10 ALA 9 HA 0.02 0.06 0.49 -0.75 4.34 4.15 1uncA10 ALA 9 HB3 0.20 -0.01 0.08 -0.04 1.41 1.64 1uncA10 PHE 10 H -0.02 0.48 -0.06 -0.55 8.34 8.19 1uncA10 PHE 10 HA -0.28 0.08 0.45 -0.75 4.62 4.11 1uncA10 PHE 10 HB2 -0.81 0.05 0.12 -0.04 3.15 2.48 1uncA10 PHE 10 HB3 -0.82 -0.14 0.01 -0.04 3.06 2.07 1uncA10 PHE 10 HD2 -0.43 -0.01 -0.19 -0.04 7.28 6.61 1uncA10 PHE 10 HE2 0.00 -0.05 -0.09 -0.04 7.38 7.20 1uncA10 PHE 10 HZ 0.31 -0.03 -0.09 -0.04 7.32 7.47 1uncA10 GLY 11 H -0.04 0.48 0.07 -0.55 8.43 8.40 1uncA10 GLY 11 HA2 -0.03 0.09 0.60 -0.51 4.01 4.17 1uncA10 GLY 11 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1uncA10 MET 12 H -0.11 0.20 0.03 -0.55 8.47 8.04 1uncA10 MET 12 HA 0.01 0.13 0.55 -0.75 4.52 4.45 1uncA10 MET 12 HB2 0.12 0.15 -0.22 -0.04 2.15 2.16 1uncA10 MET 12 HB3 -0.27 -0.01 -0.14 -0.04 2.03 1.57 1uncA10 MET 12 HG2 0.07 0.04 0.00 -0.04 2.63 2.70 1uncA10 MET 12 HG3 0.05 -0.08 0.15 -0.04 2.56 2.64 1uncA10 MET 12 HE3 0.24 0.00 -0.12 -0.04 2.10 2.18 1uncA10 THR 13 H 0.04 0.15 0.14 -0.55 8.28 8.06 1uncA10 THR 13 HA 0.10 0.22 0.66 -0.75 4.39 4.61 1uncA10 THR 13 HB 0.05 0.13 0.13 -0.04 4.32 4.58 1uncA10 THR 13 HG23 0.04 0.05 0.11 -0.04 1.22 1.38 1uncA10 PRO 14 HA -0.14 0.15 0.48 -0.51 4.44 4.42 1uncA10 PRO 14 HB2 -0.16 0.06 0.03 -0.04 2.28 2.17 1uncA10 PRO 14 HB3 -0.33 0.06 0.12 -0.04 2.02 1.82 1uncA10 PRO 14 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1uncA10 PRO 14 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1uncA10 PRO 14 HD2 0.07 0.08 0.27 -0.04 3.68 4.05 1uncA10 PRO 14 HD3 0.16 0.24 0.25 -0.04 3.65 4.26 1uncA10 ALA 15 H 0.05 0.07 -0.25 -0.55 8.40 7.72 1uncA10 ALA 15 HA 0.01 0.16 0.51 -0.75 4.34 4.26 1uncA10 ALA 15 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1uncA10 ALA 16 H 0.07 0.00 -0.16 -0.55 8.40 7.77 1uncA10 ALA 16 HA 0.04 0.10 0.40 -0.75 4.34 4.13 1uncA10 ALA 16 HB3 0.08 0.05 0.07 -0.04 1.41 1.57 1uncA10 PHE 17 H 0.25 0.32 -0.33 -0.55 8.34 8.03 1uncA10 PHE 17 HA -0.03 0.06 0.39 -0.75 4.62 4.28 1uncA10 PHE 17 HB2 0.21 0.09 0.09 -0.04 3.15 3.50 1uncA10 PHE 17 HB3 -0.18 0.06 0.02 -0.04 3.06 2.93 1uncA10 PHE 17 HD2 -0.23 -0.02 -0.08 -0.04 7.28 6.90 1uncA10 PHE 17 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.18 1uncA10 PHE 17 HZ 0.11 -0.07 0.07 -0.04 7.32 7.39 1uncA10 SER 18 H 0.06 0.37 -0.29 -0.55 8.46 8.05 1uncA10 SER 18 HA -0.07 -0.00 0.24 -0.75 4.49 3.90 1uncA10 SER 18 HB2 -0.04 0.01 0.15 -0.04 3.95 4.03 1uncA10 SER 18 HB3 -0.02 0.02 0.13 -0.04 3.93 4.03 1uncA10 ALA 19 H -0.02 0.32 -0.39 -0.55 8.40 7.77 1uncA10 ALA 19 HA -0.03 -0.03 0.41 -0.75 4.34 3.93 1uncA10 ALA 19 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1uncA10 LEU 20 H -0.13 0.37 -0.34 -0.55 8.37 7.72 1uncA10 LEU 20 HA -0.13 0.04 0.53 -0.75 4.35 4.04 1uncA10 LEU 20 HB2 -0.35 -0.02 -0.02 -0.04 1.64 1.21 1uncA10 LEU 20 HB3 -0.28 -0.09 0.10 -0.04 1.64 1.34 1uncA10 LEU 20 HG -0.17 0.21 0.13 -0.04 1.64 1.76 1uncA10 LEU 20 HD13 -0.33 -0.04 -0.01 -0.04 0.93 0.51 1uncA10 LEU 20 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.69 1uncA10 PRO 21 HA -0.06 0.12 0.56 -0.51 4.44 4.55 1uncA10 PRO 21 HB2 -0.02 -0.14 0.05 -0.04 2.28 2.12 1uncA10 PRO 21 HB3 0.06 0.10 0.16 -0.04 2.02 2.31 1uncA10 PRO 21 HG2 -0.43 -0.10 0.15 -0.04 2.03 1.61 1uncA10 PRO 21 HG3 0.04 0.09 0.12 -0.04 2.03 2.24 1uncA10 PRO 21 HD2 -0.17 0.09 0.27 -0.04 3.68 3.82 1uncA10 PRO 21 HD3 -0.07 0.21 0.20 -0.04 3.65 3.95 1uncA10 ARG 22 H -0.04 0.20 0.20 -0.55 8.46 8.27 1uncA10 ARG 22 HA -0.14 0.15 0.24 -0.75 4.34 3.84 1uncA10 ARG 22 HB2 -0.02 0.08 0.16 -0.04 1.90 2.08 1uncA10 ARG 22 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 1uncA10 ARG 22 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 1uncA10 ARG 22 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1uncA10 ARG 22 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1uncA10 ARG 22 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1uncA10 TRP 23 H 0.10 0.07 -0.27 -0.55 7.97 7.32 1uncA10 TRP 23 HA -0.02 0.10 0.41 -0.75 4.62 4.36 1uncA10 TRP 23 HB2 -0.01 0.06 0.04 -0.04 3.23 3.28 1uncA10 TRP 23 HB3 -0.02 0.00 0.08 -0.04 3.23 3.25 1uncA10 TRP 23 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.15 1uncA10 TRP 23 HE1 -0.02 0.04 0.02 -0.04 10.20 10.20 1uncA10 TRP 23 HE3 -0.01 -0.01 -0.25 -0.04 7.59 7.28 1uncA10 TRP 23 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.41 1uncA10 TRP 23 HZ3 -0.00 0.03 -0.06 -0.04 7.13 7.06 1uncA10 TRP 23 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 1uncA10 LYS 24 H -1.46 0.16 -0.21 -0.55 8.42 6.35 1uncA10 LYS 24 HA -1.43 0.06 0.31 -0.75 4.32 2.51 1uncA10 LYS 24 HB2 -1.93 -0.04 0.10 -0.04 1.87 -0.04 1uncA10 LYS 24 HB3 -0.81 0.09 0.12 -0.04 1.79 1.15 1uncA10 LYS 24 HG2 -0.49 0.02 -0.14 -0.04 1.46 0.80 1uncA10 LYS 24 HG3 -0.89 -0.01 0.01 -0.04 1.46 0.53 1uncA10 LYS 24 HD2 -0.20 0.02 -0.02 -0.04 1.69 1.45 1uncA10 LYS 24 HD3 -0.31 -0.02 0.02 -0.04 1.68 1.33 1uncA10 LYS 24 HE2 -0.36 -0.01 0.07 -0.04 2.99 2.65 1uncA10 LYS 24 HE3 -0.29 0.02 -0.01 -0.04 2.99 2.67 1uncA10 GLN 25 H -0.57 0.48 -0.09 -0.55 8.47 7.74 1uncA10 GLN 25 HA -0.88 0.03 0.35 -0.75 4.36 3.10 1uncA10 GLN 25 HB2 -0.49 0.16 -0.08 -0.04 2.15 1.70 1uncA10 GLN 25 HB3 -0.34 0.06 0.01 -0.04 2.02 1.71 1uncA10 GLN 25 HG2 -0.48 -0.07 -0.19 -0.04 2.40 1.61 1uncA10 GLN 25 HG3 -1.24 -0.00 -0.07 -0.04 2.39 1.03 1uncA10 GLN 25 HE21 -0.28 0.11 -0.24 -0.04 6.97 6.52 1uncA10 GLN 25 HE22 -0.14 0.02 -0.05 -0.04 7.69 7.48 1uncA10 GLN 26 H -0.16 0.48 -0.31 -0.55 8.47 7.93 1uncA10 GLN 26 HA 0.15 0.00 0.37 -0.75 4.36 4.12 1uncA10 GLN 26 HB2 0.02 0.25 0.17 -0.04 2.15 2.55 1uncA10 GLN 26 HB3 0.08 0.01 0.01 -0.04 2.02 2.08 1uncA10 GLN 26 HG2 0.11 -0.04 0.02 -0.04 2.40 2.45 1uncA10 GLN 26 HG3 0.07 0.00 0.01 -0.04 2.39 2.43 1uncA10 GLN 26 HE21 0.08 0.02 -0.03 -0.04 6.97 7.00 1uncA10 GLN 26 HE22 0.09 -0.00 -0.04 -0.04 7.69 7.70 1uncA10 ASN 27 H -0.04 0.52 -0.09 -0.55 8.53 8.37 1uncA10 ASN 27 HA 0.09 -0.03 0.45 -0.75 4.76 4.51 1uncA10 ASN 27 HB2 0.20 0.03 0.15 -0.04 2.88 3.21 1uncA10 ASN 27 HB3 -0.05 0.12 0.18 -0.04 2.79 2.99 1uncA10 ASN 27 HD21 0.13 0.01 -0.05 -0.04 7.03 7.08 1uncA10 ASN 27 HD22 0.15 -0.01 -0.03 -0.04 7.74 7.80 1uncA10 LEU 28 H -0.03 0.56 -0.24 -0.55 8.37 8.11 1uncA10 LEU 28 HA 0.08 0.02 0.42 -0.75 4.35 4.12 1uncA10 LEU 28 HB2 0.49 0.07 0.14 -0.04 1.64 2.30 1uncA10 LEU 28 HB3 0.37 -0.03 0.01 -0.04 1.64 1.96 1uncA10 LEU 28 HG -0.21 0.14 -0.05 -0.04 1.64 1.48 1uncA10 LEU 28 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1uncA10 LEU 28 HD23 -0.06 -0.03 -0.07 -0.04 0.89 0.69 1uncA10 LYS 29 H 0.38 0.38 -0.07 -0.55 8.42 8.56 1uncA10 LYS 29 HA 0.22 0.05 0.39 -0.75 4.32 4.22 1uncA10 LYS 29 HB2 0.55 0.05 0.12 -0.04 1.87 2.55 1uncA10 LYS 29 HB3 0.25 0.18 0.16 -0.04 1.79 2.34 1uncA10 LYS 29 HG2 -0.07 -0.27 -0.10 -0.04 1.46 0.98 1uncA10 LYS 29 HG3 -0.02 0.04 0.05 -0.04 1.46 1.48 1uncA10 LYS 29 HD2 0.08 -0.00 -0.03 -0.04 1.69 1.69 1uncA10 LYS 29 HD3 0.35 0.00 -0.02 -0.04 1.68 1.97 1uncA10 LYS 29 HE2 0.29 0.01 0.01 -0.04 2.99 3.26 1uncA10 LYS 29 HE3 0.18 -0.05 -0.03 -0.04 2.99 3.05 1uncA10 LYS 30 H 0.11 0.56 -0.16 -0.55 8.42 8.38 1uncA10 LYS 30 HA 0.03 -0.03 0.42 -0.75 4.32 3.99 1uncA10 LYS 30 HB2 0.08 0.07 0.14 -0.04 1.87 2.12 1uncA10 LYS 30 HB3 0.06 0.00 -0.01 -0.04 1.79 1.80 1uncA10 LYS 30 HG2 0.10 -0.02 -0.01 -0.04 1.46 1.49 1uncA10 LYS 30 HG3 0.09 -0.02 -0.07 -0.04 1.46 1.41 1uncA10 LYS 30 HD2 0.06 0.03 -0.02 -0.04 1.69 1.72 1uncA10 LYS 30 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.60 1uncA10 LYS 30 HE2 0.08 0.00 -0.04 -0.04 2.99 2.99 1uncA10 LYS 30 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 1uncA10 GLU 31 H 0.05 0.62 -0.08 -0.55 8.60 8.65 1uncA10 GLU 31 HA 0.02 0.01 0.49 -0.75 4.29 4.05 1uncA10 GLU 31 HB2 0.03 0.14 0.22 -0.04 2.09 2.43 1uncA10 GLU 31 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1uncA10 GLU 31 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1uncA10 GLU 31 HG3 0.06 0.03 0.10 -0.04 2.34 2.49 1uncA10 LYS 32 H -0.01 0.49 -0.12 -0.55 8.42 8.22 1uncA10 LYS 32 HA -0.09 0.03 0.46 -0.75 4.32 3.97 1uncA10 LYS 32 HB2 -0.15 -0.02 0.16 -0.04 1.87 1.82 1uncA10 LYS 32 HB3 -0.23 -0.02 0.05 -0.04 1.79 1.55 1uncA10 LYS 32 HG2 -0.18 -0.03 0.04 -0.04 1.46 1.25 1uncA10 LYS 32 HG3 -0.10 0.08 0.07 -0.04 1.46 1.47 1uncA10 LYS 32 HD2 -0.38 -0.05 -0.03 -0.04 1.69 1.19 1uncA10 LYS 32 HD3 -0.57 -0.07 -0.12 -0.04 1.68 0.88 1uncA10 LYS 32 HE2 -0.64 -0.01 0.00 -0.04 2.99 2.30 1uncA10 LYS 32 HE3 -0.43 -0.00 0.03 -0.04 2.99 2.54 1uncA10 GLY 33 H -0.05 0.22 -0.45 -0.55 8.43 7.61 1uncA10 GLY 33 HA2 -0.04 0.08 0.37 -0.51 4.01 3.92 1uncA10 GLY 33 HA3 -0.02 0.06 0.22 -0.51 4.01 3.76 1uncA10 LEU 34 H -0.18 0.28 -0.05 -0.55 8.37 7.88 1uncA10 LEU 34 HA -0.20 0.12 0.43 -0.75 4.35 3.94 1uncA10 LEU 34 HB2 -0.54 -0.07 0.13 -0.04 1.64 1.12 1uncA10 LEU 34 HB3 -1.65 -0.01 -0.04 -0.04 1.64 -0.11 1uncA10 LEU 34 HG -0.28 0.03 -0.05 -0.04 1.64 1.30 1uncA10 LEU 34 HD13 -0.25 0.03 -0.16 -0.04 0.93 0.51 1uncA10 LEU 34 HD23 -0.32 0.02 -0.16 -0.04 0.89 0.40 1uncA10 PHE 35 H -0.41 0.05 -0.11 -0.55 8.34 7.32 1uncA10 PHE 35 HA 0.05 0.15 0.18 -0.75 4.62 4.25 1uncA10 PHE 35 HB2 0.05 -0.04 0.00 -0.04 3.15 3.13 1uncA10 PHE 35 HB3 0.04 0.19 0.04 -0.04 3.06 3.29 1uncA10 PHE 35 HD2 0.07 0.09 -0.16 -0.04 7.28 7.23 1uncA10 PHE 35 HE2 0.11 -0.01 -0.11 -0.04 7.38 7.33 1uncA10 PHE 35 HZ 0.07 0.16 -0.25 -0.04 7.32 7.25