============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 8 0.840 -7.556 1.876 -2.225 -99.200 -91.000 TYR 11 0.840 -2.320 -1.755 1.427 -99.200 -91.000 PHE 20 1.000 0.658 -4.198 0.919 -99.200 -91.000 TRP 23 1.040 4.817 -8.738 3.285 -99.200 -91.000 TRP6 23 1.020 2.471 -8.635 2.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nauA4 SER 1 HA 0.03 0.05 0.19 -0.75 4.49 4.01 1nauA4 SER 1 HB2 0.02 0.05 -0.05 -0.04 3.95 3.93 1nauA4 SER 1 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 1nauA4 GLN 2 H 0.02 0.09 0.08 -0.55 8.47 8.11 1nauA4 GLN 2 HA 0.02 0.14 0.43 -0.75 4.36 4.19 1nauA4 GLN 2 HB2 -0.00 -0.20 0.07 -0.04 2.15 1.98 1nauA4 GLN 2 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 1nauA4 GLN 2 HG2 0.00 0.07 0.00 -0.04 2.40 2.44 1nauA4 GLN 2 HG3 0.00 0.00 0.05 -0.04 2.39 2.40 1nauA4 GLN 2 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1nauA4 GLN 2 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.61 1nauA4 GLY 3 H 0.05 0.01 -0.05 -0.55 8.43 7.90 1nauA4 GLY 3 HA2 0.12 0.01 0.28 -0.51 4.01 3.91 1nauA4 GLY 3 HA3 0.09 0.19 0.55 -0.51 4.01 4.34 1nauA4 THR 4 H 0.02 -0.06 0.07 -0.55 8.28 7.76 1nauA4 THR 4 HA 0.13 0.29 0.65 -0.75 4.39 4.70 1nauA4 THR 4 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 1nauA4 THR 4 HG23 0.03 0.07 -0.32 -0.04 1.22 0.96 1nauA4 THR 5 H -0.15 0.25 0.12 -0.55 8.28 7.95 1nauA4 THR 5 HA -1.71 0.09 0.36 -0.75 4.39 2.37 1nauA4 THR 5 HB -0.21 -0.02 0.11 -0.04 4.32 4.16 1nauA4 THR 5 HG23 -0.26 0.03 -0.05 -0.04 1.22 0.90 1nauA4 SER 6 H -0.20 0.08 -0.19 -0.55 8.46 7.59 1nauA4 SER 6 HA -0.16 0.10 0.31 -0.75 4.49 3.98 1nauA4 SER 6 HB2 -0.09 -0.10 0.02 -0.04 3.95 3.75 1nauA4 SER 6 HB3 -0.08 0.09 0.02 -0.04 3.93 3.92 1nauA4 GLU 7 H -0.18 0.10 -0.33 -0.55 8.60 7.64 1nauA4 GLU 7 HA -0.07 0.14 0.56 -0.75 4.29 4.16 1nauA4 GLU 7 HB2 0.00 -0.03 0.18 -0.04 2.09 2.21 1nauA4 GLU 7 HB3 0.15 0.10 -0.01 -0.04 1.99 2.19 1nauA4 GLU 7 HG2 0.08 0.10 0.04 -0.04 2.34 2.52 1nauA4 GLU 7 HG3 0.04 0.14 0.02 -0.04 2.34 2.49 1nauA4 TYR 8 H -0.28 0.45 0.06 -0.55 8.29 7.98 1nauA4 TYR 8 HA -1.91 0.06 0.22 -0.75 4.56 2.17 1nauA4 TYR 8 HB2 -0.38 0.07 -0.06 -0.04 3.06 2.65 1nauA4 TYR 8 HB3 -0.29 0.01 -0.02 -0.04 2.98 2.64 1nauA4 TYR 8 HD2 -0.13 0.03 -0.40 -0.04 7.15 6.60 1nauA4 TYR 8 HE2 -0.06 -0.01 -0.12 -0.04 6.85 6.63 1nauA4 SER 9 H -0.62 0.52 -0.21 -0.55 8.46 7.61 1nauA4 SER 9 HA -0.06 0.01 0.24 -0.75 4.49 3.91 1nauA4 SER 9 HB2 -0.24 0.10 -0.03 -0.04 3.95 3.74 1nauA4 SER 9 HB3 -0.14 -0.05 0.01 -0.04 3.93 3.72 1nauA4 LYS 10 H -0.27 0.39 -0.55 -0.55 8.42 7.43 1nauA4 LYS 10 HA -0.06 0.01 0.60 -0.75 4.32 4.11 1nauA4 LYS 10 HB2 -0.03 0.11 0.17 -0.04 1.87 2.08 1nauA4 LYS 10 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 1nauA4 LYS 10 HG2 -0.13 0.22 0.13 -0.04 1.46 1.65 1nauA4 LYS 10 HG3 -0.04 -0.03 0.10 -0.04 1.46 1.46 1nauA4 LYS 10 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 1nauA4 LYS 10 HD3 -0.04 -0.07 0.03 -0.04 1.68 1.57 1nauA4 LYS 10 HE2 -0.08 -0.03 -0.39 -0.04 2.99 2.45 1nauA4 LYS 10 HE3 -0.12 0.08 -0.11 -0.04 2.99 2.80 1nauA4 TYR 11 H -0.45 0.32 -0.08 -0.55 8.29 7.53 1nauA4 TYR 11 HA -0.09 -0.04 0.24 -0.75 4.56 3.92 1nauA4 TYR 11 HB2 -0.63 0.03 0.16 -0.04 3.06 2.58 1nauA4 TYR 11 HB3 -0.41 -0.02 -0.02 -0.04 2.98 2.49 1nauA4 TYR 11 HD2 -0.47 -0.01 0.04 -0.04 7.15 6.66 1nauA4 TYR 11 HE2 -0.12 -0.01 -0.09 -0.04 6.85 6.59 1nauA4 LEU 12 H -0.03 0.24 -0.86 -0.55 8.37 7.18 1nauA4 LEU 12 HA 0.04 0.12 0.65 -0.75 4.35 4.41 1nauA4 LEU 12 HB2 0.02 0.07 -0.26 -0.04 1.64 1.43 1nauA4 LEU 12 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 1nauA4 LEU 12 HG 0.12 -0.08 -0.12 -0.04 1.64 1.51 1nauA4 LEU 12 HD13 0.02 0.01 -0.21 -0.04 0.93 0.71 1nauA4 LEU 12 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1nauA4 ASP 13 H -0.01 0.30 0.06 -0.55 8.40 8.21 1nauA4 ASP 13 HA 0.01 0.04 0.37 -0.75 4.63 4.29 1nauA4 ASP 13 HB2 -0.01 0.23 0.30 -0.04 2.71 3.18 1nauA4 ASP 13 HB3 0.01 -0.02 0.32 -0.04 2.70 2.97 1nauA4 SER 14 H 0.03 0.03 0.04 -0.55 8.46 8.00 1nauA4 SER 14 HA 0.03 0.29 0.76 -0.75 4.49 4.82 1nauA4 SER 14 HB2 0.02 -0.07 0.17 -0.04 3.95 4.03 1nauA4 SER 14 HB3 0.02 0.04 0.16 -0.04 3.93 4.11 1nauA4 ARG 15 H 0.03 0.20 0.16 -0.55 8.46 8.30 1nauA4 ARG 15 HA 0.04 0.12 0.35 -0.75 4.34 4.10 1nauA4 ARG 15 HB2 0.03 0.06 0.17 -0.04 1.90 2.12 1nauA4 ARG 15 HB3 0.03 -0.05 0.18 -0.04 1.80 1.92 1nauA4 ARG 15 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 1nauA4 ARG 15 HG3 0.02 0.05 0.02 -0.04 1.67 1.73 1nauA4 ARG 15 HD2 0.03 -0.01 -0.20 -0.04 3.22 3.00 1nauA4 ARG 15 HD3 0.05 -0.08 -0.32 -0.04 3.22 2.83 1nauA4 ARG 16 H 0.04 0.11 -0.03 -0.55 8.46 8.03 1nauA4 ARG 16 HA 0.07 0.07 0.33 -0.75 4.34 4.07 1nauA4 ARG 16 HB2 0.07 0.06 -0.02 -0.04 1.90 1.97 1nauA4 ARG 16 HB3 0.04 0.02 0.08 -0.04 1.80 1.90 1nauA4 ARG 16 HG2 0.03 -0.19 0.04 -0.04 1.67 1.51 1nauA4 ARG 16 HG3 0.06 0.18 -0.19 -0.04 1.67 1.68 1nauA4 ARG 16 HD2 0.03 -0.03 -0.13 -0.04 3.22 3.05 1nauA4 ARG 16 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1nauA4 ALA 17 H 0.08 0.11 -0.60 -0.55 8.40 7.44 1nauA4 ALA 17 HA 0.19 0.06 0.39 -0.75 4.34 4.23 1nauA4 ALA 17 HB3 0.09 0.05 -0.40 -0.04 1.41 1.11 1nauA4 GLN 18 H 0.10 0.47 -0.02 -0.55 8.47 8.47 1nauA4 GLN 18 HA 0.11 0.06 0.43 -0.75 4.36 4.20 1nauA4 GLN 18 HB2 0.07 0.03 0.09 -0.04 2.15 2.30 1nauA4 GLN 18 HB3 0.06 -0.02 0.05 -0.04 2.02 2.07 1nauA4 GLN 18 HG2 0.06 0.06 -0.08 -0.04 2.40 2.40 1nauA4 GLN 18 HG3 0.05 -0.03 -0.02 -0.04 2.39 2.34 1nauA4 GLN 18 HE21 0.06 0.25 -0.03 -0.04 6.97 7.20 1nauA4 GLN 18 HE22 0.06 0.07 -0.10 -0.04 7.69 7.68 1nauA4 ASP 19 H 0.11 0.58 -0.10 -0.55 8.40 8.44 1nauA4 ASP 19 HA 0.10 0.04 0.41 -0.75 4.63 4.43 1nauA4 ASP 19 HB2 0.07 -0.01 0.04 -0.04 2.71 2.77 1nauA4 ASP 19 HB3 0.10 0.04 0.08 -0.04 2.70 2.88 1nauA4 PHE 20 H 0.28 0.50 -0.20 -0.55 8.34 8.36 1nauA4 PHE 20 HA 0.16 -0.01 0.44 -0.75 4.62 4.46 1nauA4 PHE 20 HB2 0.02 0.03 0.17 -0.04 3.15 3.33 1nauA4 PHE 20 HB3 0.13 0.14 0.22 -0.04 3.06 3.50 1nauA4 PHE 20 HD2 -0.12 0.03 -0.09 -0.04 7.28 7.07 1nauA4 PHE 20 HE2 -0.26 -0.00 -0.02 -0.04 7.38 7.06 1nauA4 PHE 20 HZ -0.21 -0.01 -0.02 -0.04 7.32 7.04 1nauA4 VAL 21 H 0.28 0.52 -0.27 -0.55 8.24 8.22 1nauA4 VAL 21 HA 0.13 0.03 0.50 -0.75 4.13 4.04 1nauA4 VAL 21 HB 0.14 0.09 0.19 -0.04 2.12 2.49 1nauA4 VAL 21 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 1nauA4 VAL 21 HG23 0.22 0.02 0.02 -0.04 0.95 1.16 1nauA4 GLN 22 H 0.11 0.62 -0.05 -0.55 8.47 8.60 1nauA4 GLN 22 HA 0.02 -0.01 0.41 -0.75 4.36 4.02 1nauA4 GLN 22 HB2 0.06 0.04 0.14 -0.04 2.15 2.35 1nauA4 GLN 22 HB3 0.09 0.11 0.14 -0.04 2.02 2.32 1nauA4 GLN 22 HG2 0.04 -0.04 -0.00 -0.04 2.40 2.36 1nauA4 GLN 22 HG3 0.04 0.01 -0.06 -0.04 2.39 2.34 1nauA4 GLN 22 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 1nauA4 GLN 22 HE22 -0.01 -0.01 0.09 -0.04 7.69 7.72 1nauA4 TRP 23 H 0.19 0.38 -0.44 -0.55 7.97 7.55 1nauA4 TRP 23 HA -0.09 0.05 0.38 -0.75 4.62 4.21 1nauA4 TRP 23 HB2 -0.10 -0.04 0.04 -0.04 3.23 3.10 1nauA4 TRP 23 HB3 -0.25 0.09 0.19 -0.04 3.23 3.22 1nauA4 TRP 23 HD1 -0.08 0.01 -0.04 -0.04 7.22 7.06 1nauA4 TRP 23 HE1 -0.09 -0.02 -0.06 -0.04 10.20 9.99 1nauA4 TRP 23 HE3 -1.06 0.19 0.09 -0.04 7.59 6.76 1nauA4 TRP 23 HZ2 -0.10 -0.02 -0.05 -0.04 7.44 7.23 1nauA4 TRP 23 HZ3 -0.88 -0.02 -0.01 -0.04 7.13 6.18 1nauA4 TRP 23 HH2 -0.15 -0.02 -0.03 -0.04 7.19 6.96 1nauA4 LEU 24 H -0.14 0.62 0.00 -0.55 8.37 8.31 1nauA4 LEU 24 HA -1.33 -0.03 0.31 -0.75 4.35 2.54 1nauA4 LEU 24 HB2 -0.45 0.03 0.14 -0.04 1.64 1.33 1nauA4 LEU 24 HB3 -0.19 0.11 0.18 -0.04 1.64 1.69 1nauA4 LEU 24 HG -0.21 0.00 -0.15 -0.04 1.64 1.24 1nauA4 LEU 24 HD13 -0.32 -0.02 0.04 -0.04 0.93 0.58 1nauA4 LEU 24 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1nauA4 MET 25 H -0.20 0.46 -0.44 -0.55 8.47 7.75 1nauA4 MET 25 HA -0.15 -0.01 0.49 -0.75 4.52 4.09 1nauA4 MET 25 HB2 -0.08 0.13 0.15 -0.04 2.15 2.32 1nauA4 MET 25 HB3 -0.07 -0.07 0.01 -0.04 2.03 1.85 1nauA4 MET 25 HG2 -0.05 -0.07 0.02 -0.04 2.63 2.49 1nauA4 MET 25 HG3 -0.06 0.08 0.03 -0.04 2.56 2.56 1nauA4 MET 25 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 1nauA4 ASN 26 H -0.17 0.52 -0.09 -0.55 8.53 8.25 1nauA4 ASN 26 HA -0.12 0.02 0.48 -0.75 4.76 4.38 1nauA4 ASN 26 HB2 -0.06 0.09 0.24 -0.04 2.88 3.10 1nauA4 ASN 26 HB3 -0.06 -0.08 0.19 -0.04 2.79 2.81 1nauA4 ASN 26 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.91 1nauA4 ASN 26 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 1nauA4 THR 27 H -0.28 0.48 -0.55 -0.55 8.28 7.37 1nauA4 THR 27 HA -0.20 0.01 0.18 -0.75 4.39 3.62 1nauA4 THR 27 HB -0.60 0.17 -0.16 -0.04 4.32 3.69 1nauA4 THR 27 HG23 -1.23 0.00 -0.08 -0.04 1.22 -0.13