============================================================================= 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 -3.306 -0.054 1.256 -99.200 -91.000 TRP6 7 1.020 -1.003 -0.343 0.828 -99.200 -91.000 HIS 11 0.900 10.086 0.167 -0.532 -99.200 -91.000 PHE 14 1.000 -0.847 6.271 -6.096 -99.200 -91.000 HIS 22 0.900 0.254 -8.534 -2.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj3A17 GLY 1 HA2 0.00 -0.04 0.12 -0.51 4.01 3.59 1nj3A17 GLY 1 HA3 0.00 -0.11 0.21 -0.51 4.01 3.61 1nj3A17 SER 2 H 0.01 0.05 0.07 -0.55 8.46 8.04 1nj3A17 SER 2 HA 0.01 0.02 0.42 -0.75 4.49 4.18 1nj3A17 SER 2 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.88 1nj3A17 SER 2 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 1nj3A17 THR 3 H 0.01 0.16 0.15 -0.55 8.28 8.05 1nj3A17 THR 3 HA 0.02 -0.05 0.55 -0.75 4.39 4.15 1nj3A17 THR 3 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1nj3A17 THR 3 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.16 1nj3A17 SER 4 H 0.03 0.05 0.07 -0.55 8.46 8.06 1nj3A17 SER 4 HA 0.02 0.07 0.38 -0.75 4.49 4.20 1nj3A17 SER 4 HB2 0.04 -0.04 0.10 -0.04 3.95 4.00 1nj3A17 SER 4 HB3 0.04 0.09 0.15 -0.04 3.93 4.17 1nj3A17 ALA 5 H 0.04 0.08 0.17 -0.55 8.40 8.14 1nj3A17 ALA 5 HA 0.03 0.09 0.65 -0.75 4.34 4.35 1nj3A17 ALA 5 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1nj3A17 MET 6 H 0.02 0.08 0.17 -0.55 8.47 8.19 1nj3A17 MET 6 HA 0.11 0.04 0.32 -0.75 4.52 4.24 1nj3A17 MET 6 HB2 -0.06 -0.07 0.07 -0.04 2.15 2.05 1nj3A17 MET 6 HB3 -0.16 0.03 0.19 -0.04 2.03 2.05 1nj3A17 MET 6 HG2 -0.12 -0.10 -0.30 -0.04 2.63 2.07 1nj3A17 MET 6 HG3 -0.01 -0.10 -0.01 -0.04 2.56 2.40 1nj3A17 MET 6 HE3 -0.08 -0.01 -0.07 -0.04 2.10 1.90 1nj3A17 TRP 7 H -0.23 0.58 0.32 -0.55 7.97 8.09 1nj3A17 TRP 7 HA -0.03 0.17 0.80 -0.75 4.62 4.81 1nj3A17 TRP 7 HB2 -0.01 0.00 0.03 -0.04 3.23 3.20 1nj3A17 TRP 7 HB3 -0.01 0.09 -0.14 -0.04 3.23 3.12 1nj3A17 TRP 7 HD1 -0.01 0.01 -0.26 -0.04 7.22 6.93 1nj3A17 TRP 7 HE1 0.02 0.09 -0.35 -0.04 10.20 9.92 1nj3A17 TRP 7 HE3 -0.00 0.08 -0.52 -0.04 7.59 7.11 1nj3A17 TRP 7 HZ2 0.04 0.16 -0.36 -0.04 7.44 7.24 1nj3A17 TRP 7 HZ3 0.02 -0.20 -0.02 -0.04 7.13 6.89 1nj3A17 TRP 7 HH2 0.03 0.15 0.10 -0.04 7.19 7.43 1nj3A17 ALA 8 H 0.26 0.21 0.13 -0.55 8.40 8.45 1nj3A17 ALA 8 HA -0.16 0.19 0.97 -0.75 4.34 4.59 1nj3A17 ALA 8 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1nj3A17 CYS 9 H -0.15 0.48 0.24 -0.55 8.50 8.52 1nj3A17 CYS 9 HA 0.57 0.20 0.46 -0.75 4.58 5.05 1nj3A17 CYS 9 HB2 -0.09 0.17 0.17 -0.04 2.97 3.18 1nj3A17 CYS 9 HB3 0.09 -0.36 0.18 -0.04 2.97 2.84 1nj3A17 GLN 10 H 0.24 0.20 0.13 -0.55 8.47 8.49 1nj3A17 GLN 10 HA 0.10 0.25 0.86 -0.75 4.36 4.81 1nj3A17 GLN 10 HB2 0.08 0.02 0.20 -0.04 2.15 2.41 1nj3A17 GLN 10 HB3 0.10 0.08 0.01 -0.04 2.02 2.16 1nj3A17 GLN 10 HG2 0.14 -0.04 -0.03 -0.04 2.40 2.43 1nj3A17 GLN 10 HG3 0.08 0.02 0.04 -0.04 2.39 2.49 1nj3A17 GLN 10 HE21 0.18 -0.10 0.05 -0.04 6.97 7.05 1nj3A17 GLN 10 HE22 0.10 0.16 0.05 -0.04 7.69 7.96 1nj3A17 HIS 11 H 0.18 -0.19 -0.20 -0.55 8.41 7.66 1nj3A17 HIS 11 HA 0.05 0.29 0.80 -0.75 4.63 5.01 1nj3A17 HIS 11 HB2 0.08 0.03 -0.14 -0.04 3.26 3.19 1nj3A17 HIS 11 HB3 0.07 -0.16 0.08 -0.04 3.20 3.16 1nj3A17 HIS 11 HD2 0.04 -0.02 -0.14 -0.04 6.97 6.80 1nj3A17 HIS 11 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1nj3A17 CYS 12 H 0.20 -0.04 0.13 -0.55 8.50 8.23 1nj3A17 CYS 12 HA 0.07 0.26 0.59 -0.75 4.58 4.75 1nj3A17 CYS 12 HB2 0.06 0.12 -0.03 -0.04 2.97 3.08 1nj3A17 CYS 12 HB3 0.11 0.02 -0.01 -0.04 2.97 3.05 1nj3A17 THR 13 H 0.10 -0.23 -0.09 -0.55 8.28 7.51 1nj3A17 THR 13 HA 0.05 0.22 0.19 -0.75 4.39 4.10 1nj3A17 THR 13 HB 0.03 0.01 -0.48 -0.04 4.32 3.84 1nj3A17 THR 13 HG23 0.04 -0.02 0.13 -0.04 1.22 1.33 1nj3A17 PHE 14 H 0.09 -0.11 0.06 -0.55 8.34 7.83 1nj3A17 PHE 14 HA -0.07 0.27 0.93 -0.75 4.62 4.99 1nj3A17 PHE 14 HB2 -0.06 0.07 -0.14 -0.04 3.15 2.98 1nj3A17 PHE 14 HB3 -0.11 -0.12 -0.03 -0.04 3.06 2.75 1nj3A17 PHE 14 HD2 -0.10 -0.03 0.03 -0.04 7.28 7.14 1nj3A17 PHE 14 HE2 -0.07 -0.02 0.05 -0.04 7.38 7.29 1nj3A17 PHE 14 HZ -0.06 -0.01 0.03 -0.04 7.32 7.23 1nj3A17 MET 15 H -1.65 0.13 0.18 -0.55 8.47 6.58 1nj3A17 MET 15 HA -0.52 0.27 0.81 -0.75 4.52 4.33 1nj3A17 MET 15 HB2 -0.55 -0.01 0.11 -0.04 2.15 1.66 1nj3A17 MET 15 HB3 -0.69 -0.02 0.01 -0.04 2.03 1.29 1nj3A17 MET 15 HG2 -0.29 -0.01 -0.02 -0.04 2.63 2.27 1nj3A17 MET 15 HG3 -0.29 0.08 -0.03 -0.04 2.56 2.29 1nj3A17 MET 15 HE3 -0.08 0.00 -0.10 -0.04 2.10 1.88 1nj3A17 ASN 16 H -0.68 0.57 0.41 -0.55 8.53 8.29 1nj3A17 ASN 16 HA -0.39 0.08 0.88 -0.75 4.76 4.59 1nj3A17 ASN 16 HB2 -1.48 -0.04 -0.18 -0.04 2.88 1.14 1nj3A17 ASN 16 HB3 -2.39 0.11 -0.01 -0.04 2.79 0.46 1nj3A17 ASN 16 HD21 -0.23 0.07 -0.00 -0.04 7.03 6.82 1nj3A17 ASN 16 HD22 0.00 -0.24 0.08 -0.04 7.74 7.54 1nj3A17 GLN 17 H -0.10 0.08 0.14 -0.55 8.47 8.05 1nj3A17 GLN 17 HA -0.02 0.17 0.39 -0.75 4.36 4.15 1nj3A17 GLN 17 HB2 0.04 -0.04 0.14 -0.04 2.15 2.25 1nj3A17 GLN 17 HB3 0.06 -0.09 0.07 -0.04 2.02 2.02 1nj3A17 GLN 17 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1nj3A17 GLN 17 HG3 0.02 0.03 0.03 -0.04 2.39 2.42 1nj3A17 GLN 17 HE21 -0.04 -0.07 -0.06 -0.04 6.97 6.76 1nj3A17 GLN 17 HE22 -0.01 0.10 -0.02 -0.04 7.69 7.72 1nj3A17 PRO 18 HA 0.25 0.25 0.32 -0.51 4.44 4.75 1nj3A17 PRO 18 HB2 0.07 -0.02 -0.01 -0.04 2.28 2.27 1nj3A17 PRO 18 HB3 0.09 0.30 -0.32 -0.04 2.02 2.05 1nj3A17 PRO 18 HG2 0.06 -0.01 -0.06 -0.04 2.03 1.98 1nj3A17 PRO 18 HG3 0.05 0.11 -0.21 -0.04 2.03 1.94 1nj3A17 PRO 18 HD2 0.05 0.05 0.12 -0.04 3.68 3.86 1nj3A17 PRO 18 HD3 0.04 0.24 -0.07 -0.04 3.65 3.82 1nj3A17 GLY 19 H 0.13 -0.03 -0.53 -0.55 8.43 7.46 1nj3A17 GLY 19 HA2 0.08 0.24 0.82 -0.51 4.01 4.64 1nj3A17 GLY 19 HA3 0.08 0.03 0.21 -0.51 4.01 3.81 1nj3A17 THR 20 H 0.22 0.08 -0.32 -0.55 8.28 7.71 1nj3A17 THR 20 HA 0.19 0.13 0.66 -0.75 4.39 4.62 1nj3A17 THR 20 HB 0.26 -0.03 0.00 -0.04 4.32 4.51 1nj3A17 THR 20 HG23 0.10 0.02 -0.06 -0.04 1.22 1.24 1nj3A17 GLY 21 H 0.17 0.36 -0.18 -0.55 8.43 8.24 1nj3A17 GLY 21 HA2 -0.24 0.13 0.27 -0.51 4.01 3.65 1nj3A17 GLY 21 HA3 -0.07 -0.01 0.27 -0.51 4.01 3.69 1nj3A17 HIS 22 H 0.40 -0.04 -0.43 -0.55 8.41 7.78 1nj3A17 HIS 22 HA 0.10 0.09 0.58 -0.75 4.63 4.65 1nj3A17 HIS 22 HB2 0.11 -0.06 0.06 -0.04 3.26 3.33 1nj3A17 HIS 22 HB3 0.09 0.03 0.01 -0.04 3.20 3.30 1nj3A17 HIS 22 HD2 0.03 0.10 -0.24 -0.04 6.97 6.82 1nj3A17 HIS 22 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1nj3A17 CYS 23 H 0.30 0.17 0.08 -0.55 8.50 8.50 1nj3A17 CYS 23 HA 0.19 0.13 0.34 -0.75 4.58 4.49 1nj3A17 CYS 23 HB2 0.31 0.35 -0.39 -0.04 2.97 3.20 1nj3A17 CYS 23 HB3 0.15 -0.50 0.04 -0.04 2.97 2.61 1nj3A17 GLU 24 H 0.07 0.23 0.10 -0.55 8.60 8.46 1nj3A17 GLU 24 HA 0.05 0.25 0.80 -0.75 4.29 4.62 1nj3A17 GLU 24 HB2 0.07 -0.03 0.13 -0.04 2.09 2.22 1nj3A17 GLU 24 HB3 0.01 0.06 0.21 -0.04 1.99 2.23 1nj3A17 GLU 24 HG2 0.02 0.05 0.07 -0.04 2.34 2.43 1nj3A17 GLU 24 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 1nj3A17 MET 25 H 0.06 -0.15 -0.42 -0.55 8.47 7.42 1nj3A17 MET 25 HA -0.03 0.30 0.84 -0.75 4.52 4.88 1nj3A17 MET 25 HB2 0.06 -0.16 0.03 -0.04 2.15 2.05 1nj3A17 MET 25 HB3 0.03 0.04 -0.03 -0.04 2.03 2.03 1nj3A17 MET 25 HG2 -0.19 0.19 -0.09 -0.04 2.63 2.50 1nj3A17 MET 25 HG3 -0.11 -0.05 -0.10 -0.04 2.56 2.27 1nj3A17 MET 25 HE3 -0.10 0.02 0.06 -0.04 2.10 2.04 1nj3A17 CYS 26 H 0.08 -0.07 0.08 -0.55 8.50 8.04 1nj3A17 CYS 26 HA 0.06 0.25 0.62 -0.75 4.58 4.76 1nj3A17 CYS 26 HB2 -0.06 0.12 -0.09 -0.04 2.97 2.90 1nj3A17 CYS 26 HB3 0.12 0.00 0.01 -0.04 2.97 3.06 1nj3A17 SER 27 H 0.09 -0.14 0.00 -0.55 8.46 7.87 1nj3A17 SER 27 HA 0.11 0.12 0.28 -0.75 4.49 4.24 1nj3A17 SER 27 HB2 0.04 0.02 -0.27 -0.04 3.95 3.70 1nj3A17 SER 27 HB3 0.04 0.11 0.42 -0.04 3.93 4.46 1nj3A17 LEU 28 H 0.10 -0.14 0.01 -0.55 8.37 7.80 1nj3A17 LEU 28 HA 0.02 0.24 0.83 -0.75 4.35 4.69 1nj3A17 LEU 28 HB2 -0.03 -0.20 -0.05 -0.04 1.64 1.32 1nj3A17 LEU 28 HB3 -0.04 0.20 0.01 -0.04 1.64 1.77 1nj3A17 LEU 28 HG -0.08 0.03 -0.30 -0.04 1.64 1.25 1nj3A17 LEU 28 HD13 -0.30 -0.00 -0.07 -0.04 0.93 0.52 1nj3A17 LEU 28 HD23 -0.05 0.01 0.04 -0.04 0.89 0.86 1nj3A17 PRO 29 HA -0.47 0.05 0.40 -0.51 4.44 3.91 1nj3A17 PRO 29 HB2 -0.23 -0.19 0.02 -0.04 2.28 1.85 1nj3A17 PRO 29 HB3 -0.36 0.05 0.06 -0.04 2.02 1.73 1nj3A17 PRO 29 HG2 -0.11 0.15 0.02 -0.04 2.03 2.06 1nj3A17 PRO 29 HG3 -0.11 0.06 0.06 -0.04 2.03 1.99 1nj3A17 PRO 29 HD2 -0.07 0.13 0.18 -0.04 3.68 3.87 1nj3A17 PRO 29 HD3 -0.08 0.16 0.18 -0.04 3.65 3.87 1nj3A17 ARG 30 H -0.35 0.02 0.07 -0.55 8.46 7.65 1nj3A17 ARG 30 HA -0.64 0.10 0.52 -0.75 4.34 3.57 1nj3A17 ARG 30 HB2 -0.72 0.00 0.29 -0.04 1.90 1.43 1nj3A17 ARG 30 HB3 -0.57 -0.08 -0.00 -0.04 1.80 1.10 1nj3A17 ARG 30 HG2 -1.24 -0.06 0.10 -0.04 1.67 0.43 1nj3A17 ARG 30 HG3 -4.04 0.11 0.09 -0.04 1.67 -2.21 1nj3A17 ARG 30 HD2 -1.85 -0.03 -0.06 -0.04 3.22 1.24 1nj3A17 ARG 30 HD3 -1.72 0.00 -0.05 -0.04 3.22 1.41 1nj3A17 THR 31 H -0.21 -0.09 -0.58 -0.55 8.28 6.84 1nj3A17 THR 31 HA -0.11 0.23 0.49 -0.75 4.39 4.24 1nj3A17 THR 31 HB -0.14 -0.05 -0.07 -0.04 4.32 4.02 1nj3A17 THR 31 HG23 -0.07 0.00 0.01 -0.04 1.22 1.12