============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 13 1.040 14.645 1.816 -5.391 -99.200 -91.000 TRP6 13 1.020 13.447 -0.049 -4.584 -99.200 -91.000 HIS 27 0.900 8.226 -3.253 -8.635 -99.200 -91.000 PHE 36 1.000 10.494 -2.500 -20.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr3A18 ASP 1 HA -0.00 -0.01 0.14 -0.75 4.63 4.00 2jr3A18 ASP 1 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.80 2jr3A18 ASP 1 HB3 -0.01 0.01 0.08 -0.04 2.70 2.73 2jr3A18 ASP 2 H 0.01 0.18 0.02 -0.55 8.40 8.06 2jr3A18 ASP 2 HA -0.00 0.19 0.88 -0.75 4.63 4.95 2jr3A18 ASP 2 HB2 0.01 -0.04 0.22 -0.04 2.71 2.86 2jr3A18 ASP 2 HB3 0.01 -0.00 0.11 -0.04 2.70 2.77 2jr3A18 THR 3 H -0.02 0.26 -0.11 -0.55 8.28 7.87 2jr3A18 THR 3 HA 0.04 0.12 0.73 -0.75 4.39 4.53 2jr3A18 THR 3 HB -0.01 0.02 0.03 -0.04 4.32 4.33 2jr3A18 THR 3 HG23 0.03 0.00 -0.02 -0.04 1.22 1.19 2jr3A18 PRO 4 HA 0.03 0.13 0.38 -0.51 4.44 4.47 2jr3A18 PRO 4 HB2 0.07 -0.04 0.06 -0.04 2.28 2.33 2jr3A18 PRO 4 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 2jr3A18 PRO 4 HG2 0.16 -0.04 -0.05 -0.04 2.03 2.07 2jr3A18 PRO 4 HG3 0.11 0.05 0.05 -0.04 2.03 2.20 2jr3A18 PRO 4 HD2 0.13 0.08 0.19 -0.04 3.68 4.03 2jr3A18 PRO 4 HD3 0.08 0.19 0.20 -0.04 3.65 4.09 2jr3A18 SER 5 H 0.04 0.13 0.07 -0.55 8.46 8.15 2jr3A18 SER 5 HA 0.01 0.19 0.54 -0.75 4.49 4.47 2jr3A18 SER 5 HB2 0.02 0.02 0.18 -0.04 3.95 4.13 2jr3A18 SER 5 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2jr3A18 SER 6 H 0.04 0.60 -0.40 -0.55 8.46 8.14 2jr3A18 SER 6 HA 0.12 0.19 0.83 -0.75 4.49 4.88 2jr3A18 SER 6 HB2 0.28 0.06 -0.07 -0.04 3.95 4.18 2jr3A18 SER 6 HB3 0.57 -0.08 -0.03 -0.04 3.93 4.34 2jr3A18 ARG 7 H 0.16 0.13 0.13 -0.55 8.46 8.33 2jr3A18 ARG 7 HA -0.14 0.10 0.66 -0.75 4.34 4.20 2jr3A18 ARG 7 HB2 0.02 0.01 -0.18 -0.04 1.90 1.70 2jr3A18 ARG 7 HB3 -0.02 0.13 -0.13 -0.04 1.80 1.74 2jr3A18 ARG 7 HG2 -0.05 0.04 -0.15 -0.04 1.67 1.46 2jr3A18 ARG 7 HG3 -0.00 -0.05 -0.71 -0.04 1.67 0.86 2jr3A18 ARG 7 HD2 -0.02 -0.03 -0.17 -0.04 3.22 2.95 2jr3A18 ARG 7 HD3 -0.02 0.00 -0.14 -0.04 3.22 3.03 2jr3A18 CYS 8 H -0.06 0.65 0.19 -0.55 8.50 8.73 2jr3A18 CYS 8 HA 0.16 -0.13 0.35 -0.75 4.58 4.20 2jr3A18 CYS 8 HB2 0.00 0.03 0.08 -0.04 2.97 3.04 2jr3A18 CYS 8 HB3 0.05 0.27 -0.17 -0.04 2.97 3.08 2jr3A18 GLY 9 H 0.19 0.30 0.26 -0.55 8.43 8.64 2jr3A18 GLY 9 HA2 0.08 0.02 0.22 -0.51 4.01 3.81 2jr3A18 GLY 9 HA3 0.06 0.10 0.57 -0.51 4.01 4.23 2jr3A18 SER 10 H 0.16 0.16 0.09 -0.55 8.46 8.33 2jr3A18 SER 10 HA 0.05 0.25 0.89 -0.75 4.49 4.93 2jr3A18 SER 10 HB2 0.06 0.05 -0.22 -0.04 3.95 3.80 2jr3A18 SER 10 HB3 0.12 -0.25 0.08 -0.04 3.93 3.84 2jr3A18 GLY 11 H 0.16 -0.05 0.11 -0.55 8.43 8.10 2jr3A18 GLY 11 HA2 0.02 0.27 0.79 -0.51 4.01 4.59 2jr3A18 GLY 11 HA3 0.05 -0.06 0.39 -0.51 4.01 3.88 2jr3A18 GLY 12 H -0.24 0.11 0.17 -0.55 8.43 7.93 2jr3A18 GLY 12 HA2 -0.16 0.26 0.85 -0.51 4.01 4.45 2jr3A18 GLY 12 HA3 -0.41 0.06 0.34 -0.51 4.01 3.49 2jr3A18 TRP 13 H -0.07 -0.05 0.03 -0.55 7.97 7.33 2jr3A18 TRP 13 HA 0.02 0.22 0.60 -0.75 4.62 4.69 2jr3A18 TRP 13 HB2 0.00 0.02 -0.01 -0.04 3.23 3.20 2jr3A18 TRP 13 HB3 0.01 0.03 -0.14 -0.04 3.23 3.09 2jr3A18 TRP 13 HD1 -0.00 0.01 0.01 -0.04 7.22 7.20 2jr3A18 TRP 13 HE1 -0.00 0.04 -0.08 -0.04 10.20 10.11 2jr3A18 TRP 13 HE3 0.03 -0.02 -0.72 -0.04 7.59 6.85 2jr3A18 TRP 13 HZ2 0.00 0.07 -0.07 -0.04 7.44 7.40 2jr3A18 TRP 13 HZ3 0.06 -0.18 0.11 -0.04 7.13 7.08 2jr3A18 TRP 13 HH2 0.03 0.11 -0.06 -0.04 7.19 7.23 2jr3A18 GLY 14 H 0.21 0.16 0.15 -0.55 8.43 8.40 2jr3A18 GLY 14 HA2 0.08 0.12 0.28 -0.51 4.01 3.98 2jr3A18 GLY 14 HA3 0.10 0.02 0.32 -0.51 4.01 3.94 2jr3A18 PRO 15 HA 0.04 0.18 0.28 -0.51 4.44 4.43 2jr3A18 PRO 15 HB2 0.01 0.07 -0.03 -0.04 2.28 2.30 2jr3A18 PRO 15 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2jr3A18 PRO 15 HG2 0.03 0.01 0.12 -0.04 2.03 2.15 2jr3A18 PRO 15 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2jr3A18 PRO 15 HD2 0.06 0.06 0.16 -0.04 3.68 3.92 2jr3A18 PRO 15 HD3 0.04 0.15 0.15 -0.04 3.65 3.95 2jr3A18 CYS 16 H 0.05 0.14 -0.09 -0.55 8.50 8.05 2jr3A18 CYS 16 HA 0.07 0.06 0.23 -0.75 4.58 4.18 2jr3A18 CYS 16 HB2 -0.02 -0.04 -0.40 -0.04 2.97 2.47 2jr3A18 CYS 16 HB3 -0.04 -0.05 -0.13 -0.04 2.97 2.71 2jr3A18 LEU 17 H 0.13 0.69 0.18 -0.55 8.37 8.83 2jr3A18 LEU 17 HA 0.13 0.21 0.96 -0.75 4.35 4.90 2jr3A18 LEU 17 HB2 0.10 -0.04 -0.05 -0.04 1.64 1.61 2jr3A18 LEU 17 HB3 0.13 0.04 0.09 -0.04 1.64 1.85 2jr3A18 LEU 17 HG 0.10 0.14 -0.20 -0.04 1.64 1.64 2jr3A18 LEU 17 HD13 0.07 0.01 -0.00 -0.04 0.93 0.96 2jr3A18 LEU 17 HD23 0.08 -0.02 -0.21 -0.04 0.89 0.70 2jr3A18 PRO 18 HA 0.10 0.12 0.60 -0.51 4.44 4.75 2jr3A18 PRO 18 HB2 0.03 -0.08 0.08 -0.04 2.28 2.27 2jr3A18 PRO 18 HB3 0.30 0.10 0.12 -0.04 2.02 2.50 2jr3A18 PRO 18 HG2 0.08 -0.01 0.14 -0.04 2.03 2.20 2jr3A18 PRO 18 HG3 0.14 0.10 0.10 -0.04 2.03 2.32 2jr3A18 PRO 18 HD2 0.11 0.11 0.23 -0.04 3.68 4.09 2jr3A18 PRO 18 HD3 0.19 0.21 0.18 -0.04 3.65 4.19 2jr3A18 ILE 19 H -0.15 0.45 0.40 -0.55 8.25 8.40 2jr3A18 ILE 19 HA -0.03 0.02 0.39 -0.75 4.18 3.81 2jr3A18 ILE 19 HB -0.11 0.08 0.06 -0.04 1.89 1.89 2jr3A18 ILE 19 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.45 2jr3A18 ILE 19 HG13 -0.06 0.10 -0.03 -0.04 1.21 1.18 2jr3A18 ILE 19 HG23 -0.07 0.01 0.02 -0.04 0.93 0.85 2jr3A18 ILE 19 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 2jr3A18 VAL 20 H -0.09 0.03 -0.48 -0.55 8.24 7.15 2jr3A18 VAL 20 HA -0.05 0.09 0.36 -0.75 4.13 3.77 2jr3A18 VAL 20 HB -0.07 -0.02 0.08 -0.04 2.12 2.07 2jr3A18 VAL 20 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2jr3A18 VAL 20 HG23 -0.02 0.01 0.05 -0.04 0.95 0.94 2jr3A18 ASP 21 H -0.01 0.38 -0.42 -0.55 8.40 7.80 2jr3A18 ASP 21 HA -0.00 0.22 0.88 -0.75 4.63 4.96 2jr3A18 ASP 21 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 2jr3A18 ASP 21 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 2jr3A18 LEU 22 H -0.03 0.09 -0.24 -0.55 8.37 7.65 2jr3A18 LEU 22 HA -0.02 -0.10 0.28 -0.75 4.35 3.76 2jr3A18 LEU 22 HB2 -0.08 0.05 0.24 -0.04 1.64 1.80 2jr3A18 LEU 22 HB3 -0.12 0.11 -0.06 -0.04 1.64 1.52 2jr3A18 LEU 22 HG -0.19 -0.26 0.04 -0.04 1.64 1.20 2jr3A18 LEU 22 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 2jr3A18 LEU 22 HD23 -0.78 0.01 -0.07 -0.04 0.89 0.01 2jr3A18 LEU 23 H -0.04 -0.21 0.22 -0.55 8.37 7.79 2jr3A18 LEU 23 HA -0.02 0.25 0.80 -0.75 4.35 4.62 2jr3A18 LEU 23 HB2 -0.00 0.16 -0.02 -0.04 1.64 1.74 2jr3A18 LEU 23 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 2jr3A18 LEU 23 HG -0.00 0.01 0.12 -0.04 1.64 1.73 2jr3A18 LEU 23 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2jr3A18 LEU 23 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.63 2jr3A18 CYS 24 H -0.05 -0.21 0.18 -0.55 8.50 7.87 2jr3A18 CYS 24 HA 0.01 0.26 0.83 -0.75 4.58 4.93 2jr3A18 CYS 24 HB2 0.09 -0.06 -0.01 -0.04 2.97 2.95 2jr3A18 CYS 24 HB3 0.08 0.01 0.14 -0.04 2.97 3.17 2jr3A18 ILE 25 H 0.04 -0.01 0.20 -0.55 8.25 7.93 2jr3A18 ILE 25 HA -0.05 0.28 0.91 -0.75 4.18 4.57 2jr3A18 ILE 25 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 2jr3A18 ILE 25 HG12 -0.02 0.09 -0.15 -0.04 1.49 1.37 2jr3A18 ILE 25 HG13 -0.01 -0.08 -0.38 -0.04 1.21 0.69 2jr3A18 ILE 25 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 2jr3A18 ILE 25 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 2jr3A18 VAL 26 H 0.09 -0.06 0.17 -0.55 8.24 7.89 2jr3A18 VAL 26 HA 0.09 0.25 0.68 -0.75 4.13 4.39 2jr3A18 VAL 26 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 2jr3A18 VAL 26 HG13 0.15 -0.03 -0.02 -0.04 0.97 1.03 2jr3A18 VAL 26 HG23 0.08 0.02 0.10 -0.04 0.95 1.11 2jr3A18 HIS 27 H 0.26 -0.07 -0.71 -0.55 8.41 7.34 2jr3A18 HIS 27 HA 0.19 -0.02 0.34 -0.75 4.63 4.39 2jr3A18 HIS 27 HB2 0.08 0.18 0.06 -0.04 3.26 3.55 2jr3A18 HIS 27 HB3 0.09 -0.15 -0.07 -0.04 3.20 3.01 2jr3A18 HIS 27 HD2 0.00 -0.11 -0.21 -0.04 6.97 6.62 2jr3A18 HIS 27 HE1 -0.05 0.04 -0.17 -0.04 7.75 7.53 2jr3A18 VAL 28 H -0.63 0.64 0.34 -0.55 8.24 8.04 2jr3A18 VAL 28 HA -0.69 0.25 0.93 -0.75 4.13 3.87 2jr3A18 VAL 28 HB -2.20 -0.03 0.02 -0.04 2.12 -0.13 2jr3A18 VAL 28 HG13 -0.64 -0.02 -0.15 -0.04 0.97 0.11 2jr3A18 VAL 28 HG23 -1.25 0.02 -0.15 -0.04 0.95 -0.47 2jr3A18 THR 29 H -0.42 0.25 0.07 -0.55 8.28 7.63 2jr3A18 THR 29 HA -0.23 0.15 0.89 -0.75 4.39 4.45 2jr3A18 THR 29 HB -0.10 0.04 0.19 -0.04 4.32 4.40 2jr3A18 THR 29 HG23 -0.16 0.03 -0.20 -0.04 1.22 0.85 2jr3A18 VAL 30 H -0.27 0.10 -0.00 -0.55 8.24 7.51 2jr3A18 VAL 30 HA -0.09 0.23 0.99 -0.75 4.13 4.50 2jr3A18 VAL 30 HB -0.14 -0.01 0.20 -0.04 2.12 2.13 2jr3A18 VAL 30 HG13 -0.06 0.02 0.02 -0.04 0.97 0.91 2jr3A18 VAL 30 HG23 -0.18 0.01 -0.04 -0.04 0.95 0.71 2jr3A18 GLY 31 H -0.04 0.22 0.18 -0.55 8.43 8.24 2jr3A18 GLY 31 HA2 -0.02 0.03 0.37 -0.51 4.01 3.87 2jr3A18 GLY 31 HA3 -0.02 0.12 0.58 -0.51 4.01 4.18 2jr3A18 CYS 32 H -0.03 -0.06 -0.69 -0.55 8.50 7.17 2jr3A18 CYS 32 HA -0.00 0.22 0.72 -0.75 4.58 4.77 2jr3A18 CYS 32 HB2 -0.00 -0.08 -0.09 -0.04 2.97 2.76 2jr3A18 CYS 32 HB3 0.08 0.08 0.13 -0.04 2.97 3.21 2jr3A18 SER 33 H 0.04 0.10 0.11 -0.55 8.46 8.17 2jr3A18 SER 33 HA 0.04 0.15 0.63 -0.75 4.49 4.56 2jr3A18 SER 33 HB2 -0.08 -0.01 0.06 -0.04 3.95 3.88 2jr3A18 SER 33 HB3 0.18 0.04 -0.14 -0.04 3.93 3.97 2jr3A18 GLY 34 H 0.08 0.15 0.13 -0.55 8.43 8.24 2jr3A18 GLY 34 HA2 0.05 0.06 0.42 -0.51 4.01 4.02 2jr3A18 GLY 34 HA3 0.05 0.04 0.40 -0.51 4.01 3.99 2jr3A18 GLY 35 H 0.04 0.23 0.35 -0.55 8.43 8.50 2jr3A18 GLY 35 HA2 -0.13 -0.00 0.32 -0.51 4.01 3.68 2jr3A18 GLY 35 HA3 -0.24 0.20 0.87 -0.51 4.01 4.34 2jr3A18 PHE 36 H 0.18 0.60 0.22 -0.55 8.34 8.79 2jr3A18 PHE 36 HA 0.03 -0.07 1.08 -0.75 4.62 4.90 2jr3A18 PHE 36 HB2 0.01 -0.07 0.05 -0.04 3.15 3.09 2jr3A18 PHE 36 HB3 0.02 0.05 -0.25 -0.04 3.06 2.84 2jr3A18 PHE 36 HD2 0.01 -0.01 -0.35 -0.04 7.28 6.88 2jr3A18 PHE 36 HE2 0.01 0.03 -0.12 -0.04 7.38 7.26 2jr3A18 PHE 36 HZ 0.01 0.02 -0.07 -0.04 7.32 7.23 2jr3A18 GLY 37 H 0.15 0.31 0.29 -0.55 8.43 8.64 2jr3A18 GLY 37 HA2 0.02 0.19 1.03 -0.51 4.01 4.73 2jr3A18 GLY 37 HA3 0.20 -0.01 0.32 -0.51 4.01 4.01 2jr3A18 CYS 38 H -0.04 0.81 0.36 -0.55 8.50 9.08 2jr3A18 CYS 38 HA 0.19 0.07 0.71 -0.75 4.58 4.81 2jr3A18 CYS 38 HB2 0.31 -0.11 -0.08 -0.04 2.97 3.06 2jr3A18 CYS 38 HB3 0.13 0.06 -0.26 -0.04 2.97 2.86 2jr3A18 CYS 39 H 0.28 0.19 0.13 -0.55 8.50 8.55 2jr3A18 CYS 39 HA 0.76 0.13 0.96 -0.75 4.58 5.67 2jr3A18 CYS 39 HB2 0.21 -0.04 -0.03 -0.04 2.97 3.07 2jr3A18 CYS 39 HB3 0.17 0.16 -0.07 -0.04 2.97 3.19 2jr3A18 ARG 40 H 0.21 0.10 0.10 -0.55 8.46 8.32 2jr3A18 ARG 40 HA -0.59 0.01 0.32 -0.75 4.34 3.33 2jr3A18 ARG 40 HB2 -0.12 0.01 0.12 -0.04 1.90 1.87 2jr3A18 ARG 40 HB3 -0.31 0.08 -0.04 -0.04 1.80 1.49 2jr3A18 ARG 40 HG2 -0.39 -0.10 0.05 -0.04 1.67 1.18 2jr3A18 ARG 40 HG3 -0.18 0.05 0.01 -0.04 1.67 1.51 2jr3A18 ARG 40 HD2 -1.57 -0.07 -0.09 -0.04 3.22 1.45 2jr3A18 ARG 40 HD3 -1.14 0.03 -0.05 -0.04 3.22 2.01 2jr3A18 ILE 41 H -0.18 0.38 0.33 -0.55 8.25 8.23 2jr3A18 ILE 41 HA -0.03 0.19 0.92 -0.75 4.18 4.50 2jr3A18 ILE 41 HB -0.03 0.05 0.18 -0.04 1.89 2.05 2jr3A18 ILE 41 HG12 0.04 0.00 -0.03 -0.04 1.49 1.46 2jr3A18 ILE 41 HG13 0.05 0.16 -0.16 -0.04 1.21 1.22 2jr3A18 ILE 41 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.81 2jr3A18 ILE 41 HD13 0.07 -0.02 0.07 -0.04 0.88 0.97 2jr3A18 GLY 42 H -0.12 0.24 0.18 -0.55 8.43 8.18 2jr3A18 GLY 42 HA2 -0.05 0.14 0.27 -0.51 4.01 3.85 2jr3A18 GLY 42 HA3 -0.09 0.05 0.23 -0.51 4.01 3.70