============================================================================= 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. TRP 7 1.040 -3.307 -0.029 1.261 -99.200 -91.000 TRP6 7 1.020 -1.003 -0.322 0.837 -99.200 -91.000 HIS 11 0.900 9.894 0.395 -1.351 -99.200 -91.000 PHE 14 1.000 -0.873 6.246 -6.107 -99.200 -91.000 HIS 22 0.900 0.203 -8.508 -2.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj3A14 GLY 1 HA2 0.01 -0.08 0.18 -0.51 4.01 3.61 1nj3A14 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 1nj3A14 SER 2 H 0.01 0.08 0.07 -0.55 8.46 8.08 1nj3A14 SER 2 HA 0.01 0.11 0.60 -0.75 4.49 4.45 1nj3A14 SER 2 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 1nj3A14 SER 2 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 1nj3A14 THR 3 H 0.01 0.32 0.21 -0.55 8.28 8.27 1nj3A14 THR 3 HA 0.02 -0.01 0.49 -0.75 4.39 4.14 1nj3A14 THR 3 HB 0.01 0.08 -0.15 -0.04 4.32 4.22 1nj3A14 THR 3 HG23 0.02 -0.05 -0.14 -0.04 1.22 1.02 1nj3A14 SER 4 H 0.03 0.06 0.07 -0.55 8.46 8.08 1nj3A14 SER 4 HA 0.02 0.17 0.69 -0.75 4.49 4.61 1nj3A14 SER 4 HB2 0.03 -0.08 0.22 -0.04 3.95 4.09 1nj3A14 SER 4 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 1nj3A14 ALA 5 H 0.05 0.11 0.11 -0.55 8.40 8.12 1nj3A14 ALA 5 HA 0.03 0.07 0.59 -0.75 4.34 4.28 1nj3A14 ALA 5 HB3 0.04 0.05 0.00 -0.04 1.41 1.46 1nj3A14 MET 6 H 0.02 0.09 0.07 -0.55 8.47 8.10 1nj3A14 MET 6 HA 0.11 0.03 0.40 -0.75 4.52 4.30 1nj3A14 MET 6 HB2 -0.06 -0.05 0.04 -0.04 2.15 2.05 1nj3A14 MET 6 HB3 -0.16 0.07 0.16 -0.04 2.03 2.06 1nj3A14 MET 6 HG2 -0.12 -0.07 -0.36 -0.04 2.63 2.05 1nj3A14 MET 6 HG3 -0.01 -0.14 -0.01 -0.04 2.56 2.35 1nj3A14 MET 6 HE3 -0.08 -0.00 -0.10 -0.04 2.10 1.87 1nj3A14 TRP 7 H -0.23 0.65 0.35 -0.55 7.97 8.19 1nj3A14 TRP 7 HA -0.03 0.17 0.82 -0.75 4.62 4.83 1nj3A14 TRP 7 HB2 -0.01 0.01 0.03 -0.04 3.23 3.22 1nj3A14 TRP 7 HB3 -0.01 0.09 -0.13 -0.04 3.23 3.14 1nj3A14 TRP 7 HD1 -0.00 -0.02 -0.24 -0.04 7.22 6.91 1nj3A14 TRP 7 HE1 0.02 0.02 -0.40 -0.04 10.20 9.81 1nj3A14 TRP 7 HE3 0.00 0.08 -0.52 -0.04 7.59 7.11 1nj3A14 TRP 7 HZ2 0.05 0.23 -0.33 -0.04 7.44 7.35 1nj3A14 TRP 7 HZ3 0.02 -0.21 -0.02 -0.04 7.13 6.88 1nj3A14 TRP 7 HH2 0.03 0.14 0.10 -0.04 7.19 7.42 1nj3A14 ALA 8 H 0.25 0.22 0.13 -0.55 8.40 8.45 1nj3A14 ALA 8 HA -0.16 0.19 0.96 -0.75 4.34 4.58 1nj3A14 ALA 8 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1nj3A14 CYS 9 H -0.16 0.48 0.24 -0.55 8.50 8.52 1nj3A14 CYS 9 HA 0.57 0.19 0.46 -0.75 4.58 5.05 1nj3A14 CYS 9 HB2 -0.09 0.17 0.17 -0.04 2.97 3.18 1nj3A14 CYS 9 HB3 0.09 -0.36 0.18 -0.04 2.97 2.84 1nj3A14 GLN 10 H 0.23 0.19 0.13 -0.55 8.47 8.48 1nj3A14 GLN 10 HA 0.10 0.26 0.86 -0.75 4.36 4.82 1nj3A14 GLN 10 HB2 0.11 0.00 0.14 -0.04 2.15 2.36 1nj3A14 GLN 10 HB3 0.08 0.03 0.16 -0.04 2.02 2.25 1nj3A14 GLN 10 HG2 0.08 0.01 -0.01 -0.04 2.40 2.43 1nj3A14 GLN 10 HG3 0.13 0.10 -0.37 -0.04 2.39 2.21 1nj3A14 GLN 10 HE21 0.02 0.05 0.02 -0.04 6.97 7.01 1nj3A14 GLN 10 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 1nj3A14 HIS 11 H 0.18 -0.18 -0.20 -0.55 8.41 7.66 1nj3A14 HIS 11 HA 0.05 0.29 0.81 -0.75 4.63 5.02 1nj3A14 HIS 11 HB2 0.07 0.05 -0.14 -0.04 3.26 3.21 1nj3A14 HIS 11 HB3 0.08 -0.18 0.10 -0.04 3.20 3.15 1nj3A14 HIS 11 HD2 0.03 0.05 0.02 -0.04 6.97 7.03 1nj3A14 HIS 11 HE1 0.02 0.04 -0.05 -0.04 7.75 7.72 1nj3A14 CYS 12 H 0.20 -0.05 0.13 -0.55 8.50 8.23 1nj3A14 CYS 12 HA 0.04 0.26 0.59 -0.75 4.58 4.72 1nj3A14 CYS 12 HB2 0.06 0.12 -0.03 -0.04 2.97 3.08 1nj3A14 CYS 12 HB3 0.12 0.03 -0.02 -0.04 2.97 3.06 1nj3A14 THR 13 H 0.09 -0.23 -0.08 -0.55 8.28 7.51 1nj3A14 THR 13 HA 0.05 0.21 0.19 -0.75 4.39 4.09 1nj3A14 THR 13 HB 0.03 0.01 -0.48 -0.04 4.32 3.83 1nj3A14 THR 13 HG23 0.04 -0.02 0.12 -0.04 1.22 1.32 1nj3A14 PHE 14 H 0.09 -0.12 0.06 -0.55 8.34 7.82 1nj3A14 PHE 14 HA -0.07 0.27 0.93 -0.75 4.62 4.99 1nj3A14 PHE 14 HB2 -0.06 0.08 -0.14 -0.04 3.15 2.98 1nj3A14 PHE 14 HB3 -0.11 -0.12 -0.03 -0.04 3.06 2.75 1nj3A14 PHE 14 HD2 -0.10 -0.03 0.02 -0.04 7.28 7.13 1nj3A14 PHE 14 HE2 -0.07 -0.03 0.05 -0.04 7.38 7.29 1nj3A14 PHE 14 HZ -0.06 -0.02 0.03 -0.04 7.32 7.23 1nj3A14 MET 15 H -1.66 0.14 0.17 -0.55 8.47 6.57 1nj3A14 MET 15 HA -0.52 0.27 0.81 -0.75 4.52 4.33 1nj3A14 MET 15 HB2 -0.57 -0.01 0.11 -0.04 2.15 1.64 1nj3A14 MET 15 HB3 -0.67 -0.02 -0.00 -0.04 2.03 1.29 1nj3A14 MET 15 HG2 -0.30 -0.02 -0.01 -0.04 2.63 2.26 1nj3A14 MET 15 HG3 -0.26 0.04 -0.07 -0.04 2.56 2.23 1nj3A14 MET 15 HE3 -0.14 -0.01 -0.06 -0.04 2.10 1.85 1nj3A14 ASN 16 H -0.68 0.60 0.41 -0.55 8.53 8.32 1nj3A14 ASN 16 HA -0.39 0.08 0.88 -0.75 4.76 4.59 1nj3A14 ASN 16 HB2 -1.49 -0.03 -0.17 -0.04 2.88 1.15 1nj3A14 ASN 16 HB3 -2.50 0.10 -0.01 -0.04 2.79 0.34 1nj3A14 ASN 16 HD21 -0.23 0.07 -0.00 -0.04 7.03 6.83 1nj3A14 ASN 16 HD22 0.01 -0.24 0.09 -0.04 7.74 7.55 1nj3A14 GLN 17 H -0.10 0.10 0.15 -0.55 8.47 8.07 1nj3A14 GLN 17 HA -0.01 0.13 0.41 -0.75 4.36 4.14 1nj3A14 GLN 17 HB2 0.04 -0.02 0.15 -0.04 2.15 2.28 1nj3A14 GLN 17 HB3 0.06 -0.10 0.10 -0.04 2.02 2.04 1nj3A14 GLN 17 HG2 -0.02 0.00 0.02 -0.04 2.40 2.35 1nj3A14 GLN 17 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 1nj3A14 GLN 17 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.81 1nj3A14 GLN 17 HE22 -0.00 0.05 -0.07 -0.04 7.69 7.63 1nj3A14 PRO 18 HA 0.26 0.26 0.42 -0.51 4.44 4.86 1nj3A14 PRO 18 HB2 0.07 0.05 0.09 -0.04 2.28 2.45 1nj3A14 PRO 18 HB3 0.10 0.28 0.09 -0.04 2.02 2.45 1nj3A14 PRO 18 HG2 0.06 0.09 0.01 -0.04 2.03 2.15 1nj3A14 PRO 18 HG3 0.05 -0.20 0.05 -0.04 2.03 1.89 1nj3A14 PRO 18 HD2 0.05 0.10 0.17 -0.04 3.68 3.97 1nj3A14 PRO 18 HD3 0.05 0.14 0.03 -0.04 3.65 3.83 1nj3A14 GLY 19 H 0.13 -0.04 -0.48 -0.55 8.43 7.50 1nj3A14 GLY 19 HA2 0.08 0.25 0.85 -0.51 4.01 4.68 1nj3A14 GLY 19 HA3 0.08 0.03 0.23 -0.51 4.01 3.84 1nj3A14 THR 20 H 0.22 0.06 -0.31 -0.55 8.28 7.71 1nj3A14 THR 20 HA 0.18 0.16 0.66 -0.75 4.39 4.63 1nj3A14 THR 20 HB 0.25 -0.03 0.04 -0.04 4.32 4.54 1nj3A14 THR 20 HG23 0.09 0.02 -0.05 -0.04 1.22 1.23 1nj3A14 GLY 21 H 0.17 0.37 -0.33 -0.55 8.43 8.10 1nj3A14 GLY 21 HA2 -0.23 0.11 0.24 -0.51 4.01 3.62 1nj3A14 GLY 21 HA3 -0.04 -0.00 0.27 -0.51 4.01 3.72 1nj3A14 HIS 22 H 0.42 -0.06 -0.56 -0.55 8.41 7.66 1nj3A14 HIS 22 HA 0.10 0.11 0.63 -0.75 4.63 4.72 1nj3A14 HIS 22 HB2 0.11 -0.07 0.06 -0.04 3.26 3.33 1nj3A14 HIS 22 HB3 0.10 0.03 0.04 -0.04 3.20 3.32 1nj3A14 HIS 22 HD2 0.03 0.09 -0.20 -0.04 6.97 6.84 1nj3A14 HIS 22 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 1nj3A14 CYS 23 H 0.30 0.16 0.08 -0.55 8.50 8.50 1nj3A14 CYS 23 HA 0.19 0.12 0.36 -0.75 4.58 4.50 1nj3A14 CYS 23 HB2 0.31 0.34 -0.38 -0.04 2.97 3.20 1nj3A14 CYS 23 HB3 0.15 -0.51 0.04 -0.04 2.97 2.62 1nj3A14 GLU 24 H 0.07 0.23 0.11 -0.55 8.60 8.47 1nj3A14 GLU 24 HA 0.05 0.25 0.78 -0.75 4.29 4.61 1nj3A14 GLU 24 HB2 0.07 -0.03 0.13 -0.04 2.09 2.22 1nj3A14 GLU 24 HB3 0.01 0.06 0.21 -0.04 1.99 2.24 1nj3A14 GLU 24 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 1nj3A14 GLU 24 HG3 0.04 -0.02 0.02 -0.04 2.34 2.35 1nj3A14 MET 25 H 0.07 -0.14 -0.47 -0.55 8.47 7.38 1nj3A14 MET 25 HA -0.02 0.30 0.84 -0.75 4.52 4.88 1nj3A14 MET 25 HB2 0.06 -0.16 0.03 -0.04 2.15 2.05 1nj3A14 MET 25 HB3 0.04 0.04 -0.03 -0.04 2.03 2.03 1nj3A14 MET 25 HG2 -0.09 -0.02 -0.08 -0.04 2.63 2.40 1nj3A14 MET 25 HG3 -0.14 0.10 0.03 -0.04 2.56 2.51 1nj3A14 MET 25 HE3 -0.37 0.06 0.05 -0.04 2.10 1.79 1nj3A14 CYS 26 H 0.10 -0.07 0.08 -0.55 8.50 8.06 1nj3A14 CYS 26 HA 0.09 0.25 0.62 -0.75 4.58 4.79 1nj3A14 CYS 26 HB2 -0.06 0.12 -0.09 -0.04 2.97 2.90 1nj3A14 CYS 26 HB3 0.24 -0.01 0.01 -0.04 2.97 3.18 1nj3A14 SER 27 H 0.10 -0.15 0.02 -0.55 8.46 7.88 1nj3A14 SER 27 HA 0.11 0.13 0.30 -0.75 4.49 4.27 1nj3A14 SER 27 HB2 0.05 0.02 -0.26 -0.04 3.95 3.71 1nj3A14 SER 27 HB3 0.04 0.11 0.43 -0.04 3.93 4.46 1nj3A14 LEU 28 H 0.09 -0.14 0.02 -0.55 8.37 7.79 1nj3A14 LEU 28 HA -0.01 0.25 0.83 -0.75 4.35 4.66 1nj3A14 LEU 28 HB2 -0.03 -0.20 -0.04 -0.04 1.64 1.33 1nj3A14 LEU 28 HB3 -0.05 0.19 0.02 -0.04 1.64 1.76 1nj3A14 LEU 28 HG -0.10 0.03 -0.28 -0.04 1.64 1.25 1nj3A14 LEU 28 HD13 -0.30 -0.01 -0.06 -0.04 0.93 0.52 1nj3A14 LEU 28 HD23 -0.06 0.02 0.04 -0.04 0.89 0.84 1nj3A14 PRO 29 HA -0.53 0.02 0.40 -0.51 4.44 3.83 1nj3A14 PRO 29 HB2 -0.22 -0.03 0.03 -0.04 2.28 2.01 1nj3A14 PRO 29 HB3 -0.36 0.01 0.07 -0.04 2.02 1.70 1nj3A14 PRO 29 HG2 -0.12 0.11 0.02 -0.04 2.03 2.00 1nj3A14 PRO 29 HG3 -0.12 0.04 0.06 -0.04 2.03 1.97 1nj3A14 PRO 29 HD2 -0.09 0.07 0.18 -0.04 3.68 3.80 1nj3A14 PRO 29 HD3 -0.11 0.15 0.18 -0.04 3.65 3.84 1nj3A14 ARG 30 H -0.31 -0.01 0.03 -0.55 8.46 7.62 1nj3A14 ARG 30 HA -0.70 0.11 0.55 -0.75 4.34 3.54 1nj3A14 ARG 30 HB2 -0.55 -0.12 0.27 -0.04 1.90 1.46 1nj3A14 ARG 30 HB3 -0.51 -0.07 0.00 -0.04 1.80 1.18 1nj3A14 ARG 30 HG2 -1.40 -0.07 0.11 -0.04 1.67 0.27 1nj3A14 ARG 30 HG3 -3.31 0.17 0.12 -0.04 1.67 -1.39 1nj3A14 ARG 30 HD2 -2.13 0.03 -0.09 -0.04 3.22 0.98 1nj3A14 ARG 30 HD3 -0.67 -0.10 0.02 -0.04 3.22 2.43 1nj3A14 THR 31 H -0.21 0.05 -0.59 -0.55 8.28 6.98 1nj3A14 THR 31 HA -0.12 0.23 0.49 -0.75 4.39 4.24 1nj3A14 THR 31 HB -0.13 -0.05 -0.07 -0.04 4.32 4.03 1nj3A14 THR 31 HG23 -0.07 0.01 0.01 -0.04 1.22 1.12