============================================================================= 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 14.721 1.661 -5.412 -99.200 -91.000 TRP6 13 1.020 13.493 -0.200 -4.640 -99.200 -91.000 HIS 27 0.900 8.341 -3.179 -8.533 -99.200 -91.000 PHE 36 1.000 10.370 -2.586 -20.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr3A9 ASP 1 HA -0.03 -0.02 0.14 -0.75 4.63 3.97 2jr3A9 ASP 1 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.81 2jr3A9 ASP 1 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.71 2jr3A9 ASP 2 H -0.00 0.22 0.01 -0.55 8.40 8.08 2jr3A9 ASP 2 HA -0.01 0.21 0.95 -0.75 4.63 5.03 2jr3A9 ASP 2 HB2 0.01 -0.03 0.20 -0.04 2.71 2.85 2jr3A9 ASP 2 HB3 0.01 -0.02 0.13 -0.04 2.70 2.77 2jr3A9 THR 3 H -0.02 0.19 -0.13 -0.55 8.28 7.77 2jr3A9 THR 3 HA 0.03 0.16 0.85 -0.75 4.39 4.68 2jr3A9 THR 3 HB -0.04 0.02 0.04 -0.04 4.32 4.30 2jr3A9 THR 3 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 2jr3A9 PRO 4 HA 0.03 0.13 0.38 -0.51 4.44 4.47 2jr3A9 PRO 4 HB2 0.07 -0.04 0.06 -0.04 2.28 2.33 2jr3A9 PRO 4 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 2jr3A9 PRO 4 HG2 0.16 -0.04 -0.05 -0.04 2.03 2.05 2jr3A9 PRO 4 HG3 0.12 0.05 0.05 -0.04 2.03 2.21 2jr3A9 PRO 4 HD2 0.10 0.08 0.19 -0.04 3.68 4.02 2jr3A9 PRO 4 HD3 0.08 0.20 0.20 -0.04 3.65 4.09 2jr3A9 SER 5 H 0.04 0.13 0.07 -0.55 8.46 8.15 2jr3A9 SER 5 HA 0.01 0.19 0.53 -0.75 4.49 4.47 2jr3A9 SER 5 HB2 0.03 -0.02 0.19 -0.04 3.95 4.11 2jr3A9 SER 5 HB3 0.02 0.03 0.15 -0.04 3.93 4.09 2jr3A9 SER 6 H 0.03 0.61 -0.36 -0.55 8.46 8.19 2jr3A9 SER 6 HA 0.12 0.20 0.82 -0.75 4.49 4.88 2jr3A9 SER 6 HB2 0.21 0.06 -0.07 -0.04 3.95 4.10 2jr3A9 SER 6 HB3 0.52 -0.10 -0.05 -0.04 3.93 4.26 2jr3A9 ARG 7 H 0.15 0.15 0.11 -0.55 8.46 8.32 2jr3A9 ARG 7 HA -0.11 0.08 0.66 -0.75 4.34 4.21 2jr3A9 ARG 7 HB2 -0.02 0.06 -0.22 -0.04 1.90 1.68 2jr3A9 ARG 7 HB3 0.03 -0.01 -0.13 -0.04 1.80 1.64 2jr3A9 ARG 7 HG2 0.01 0.19 -0.31 -0.04 1.67 1.52 2jr3A9 ARG 7 HG3 -0.03 0.09 -0.20 -0.04 1.67 1.50 2jr3A9 ARG 7 HD2 -0.02 -0.08 -0.11 -0.04 3.22 2.97 2jr3A9 ARG 7 HD3 -0.02 -0.04 -0.13 -0.04 3.22 2.99 2jr3A9 CYS 8 H -0.08 0.48 0.16 -0.55 8.50 8.52 2jr3A9 CYS 8 HA 0.16 -0.16 0.32 -0.75 4.58 4.15 2jr3A9 CYS 8 HB2 -0.00 0.06 0.11 -0.04 2.97 3.10 2jr3A9 CYS 8 HB3 0.05 0.32 -0.09 -0.04 2.97 3.21 2jr3A9 GLY 9 H 0.18 0.42 0.21 -0.55 8.43 8.70 2jr3A9 GLY 9 HA2 0.08 0.01 0.23 -0.51 4.01 3.82 2jr3A9 GLY 9 HA3 0.06 0.06 0.46 -0.51 4.01 4.07 2jr3A9 SER 10 H 0.15 0.17 0.04 -0.55 8.46 8.27 2jr3A9 SER 10 HA 0.05 0.22 0.90 -0.75 4.49 4.91 2jr3A9 SER 10 HB2 0.05 0.01 0.03 -0.04 3.95 4.01 2jr3A9 SER 10 HB3 0.07 0.07 -0.18 -0.04 3.93 3.85 2jr3A9 GLY 11 H 0.16 -0.05 0.08 -0.55 8.43 8.08 2jr3A9 GLY 11 HA2 0.02 0.28 0.79 -0.51 4.01 4.60 2jr3A9 GLY 11 HA3 0.06 -0.08 0.39 -0.51 4.01 3.87 2jr3A9 GLY 12 H -0.24 0.12 0.15 -0.55 8.43 7.91 2jr3A9 GLY 12 HA2 -0.16 0.26 0.80 -0.51 4.01 4.40 2jr3A9 GLY 12 HA3 -0.41 0.05 0.33 -0.51 4.01 3.47 2jr3A9 TRP 13 H -0.06 -0.04 -0.03 -0.55 7.97 7.29 2jr3A9 TRP 13 HA 0.02 0.20 0.60 -0.75 4.62 4.69 2jr3A9 TRP 13 HB2 0.00 -0.03 -0.03 -0.04 3.23 3.13 2jr3A9 TRP 13 HB3 0.01 0.04 -0.13 -0.04 3.23 3.11 2jr3A9 TRP 13 HD1 -0.00 -0.01 -0.06 -0.04 7.22 7.10 2jr3A9 TRP 13 HE1 -0.00 0.05 -0.09 -0.04 10.20 10.12 2jr3A9 TRP 13 HE3 0.04 -0.03 -0.77 -0.04 7.59 6.79 2jr3A9 TRP 13 HZ2 0.00 0.08 -0.07 -0.04 7.44 7.41 2jr3A9 TRP 13 HZ3 0.07 -0.15 0.13 -0.04 7.13 7.14 2jr3A9 TRP 13 HH2 0.03 0.11 -0.06 -0.04 7.19 7.23 2jr3A9 GLY 14 H 0.20 0.16 0.16 -0.55 8.43 8.40 2jr3A9 GLY 14 HA2 0.08 0.12 0.30 -0.51 4.01 4.00 2jr3A9 GLY 14 HA3 0.10 0.03 0.33 -0.51 4.01 3.96 2jr3A9 PRO 15 HA 0.04 0.16 0.32 -0.51 4.44 4.45 2jr3A9 PRO 15 HB2 0.01 0.07 -0.02 -0.04 2.28 2.31 2jr3A9 PRO 15 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2jr3A9 PRO 15 HG2 0.03 -0.00 0.14 -0.04 2.03 2.15 2jr3A9 PRO 15 HG3 0.02 0.07 0.08 -0.04 2.03 2.17 2jr3A9 PRO 15 HD2 0.06 0.07 0.17 -0.04 3.68 3.93 2jr3A9 PRO 15 HD3 0.04 0.16 0.16 -0.04 3.65 3.96 2jr3A9 CYS 16 H 0.05 0.15 -0.07 -0.55 8.50 8.08 2jr3A9 CYS 16 HA 0.07 0.07 0.25 -0.75 4.58 4.22 2jr3A9 CYS 16 HB2 -0.03 -0.05 -0.34 -0.04 2.97 2.52 2jr3A9 CYS 16 HB3 -0.05 -0.04 -0.13 -0.04 2.97 2.71 2jr3A9 LEU 17 H 0.14 0.67 0.17 -0.55 8.37 8.80 2jr3A9 LEU 17 HA 0.13 0.21 0.96 -0.75 4.35 4.90 2jr3A9 LEU 17 HB2 0.10 -0.04 -0.05 -0.04 1.64 1.61 2jr3A9 LEU 17 HB3 0.14 0.03 0.09 -0.04 1.64 1.86 2jr3A9 LEU 17 HG 0.10 0.14 -0.20 -0.04 1.64 1.64 2jr3A9 LEU 17 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 2jr3A9 LEU 17 HD23 0.09 -0.02 -0.22 -0.04 0.89 0.70 2jr3A9 PRO 18 HA 0.11 0.12 0.60 -0.51 4.44 4.77 2jr3A9 PRO 18 HB2 0.03 -0.08 0.08 -0.04 2.28 2.27 2jr3A9 PRO 18 HB3 0.30 0.10 0.12 -0.04 2.02 2.51 2jr3A9 PRO 18 HG2 0.08 -0.01 0.14 -0.04 2.03 2.20 2jr3A9 PRO 18 HG3 0.14 0.10 0.10 -0.04 2.03 2.32 2jr3A9 PRO 18 HD2 0.12 0.11 0.23 -0.04 3.68 4.09 2jr3A9 PRO 18 HD3 0.19 0.21 0.18 -0.04 3.65 4.18 2jr3A9 ILE 19 H -0.14 0.44 0.40 -0.55 8.25 8.40 2jr3A9 ILE 19 HA -0.03 0.02 0.39 -0.75 4.18 3.81 2jr3A9 ILE 19 HB -0.11 0.08 0.07 -0.04 1.89 1.89 2jr3A9 ILE 19 HG12 0.08 -0.06 -0.01 -0.04 1.49 1.46 2jr3A9 ILE 19 HG13 -0.06 0.10 -0.01 -0.04 1.21 1.21 2jr3A9 ILE 19 HG23 -0.07 0.01 0.03 -0.04 0.93 0.85 2jr3A9 ILE 19 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 2jr3A9 VAL 20 H -0.09 0.03 -0.48 -0.55 8.24 7.15 2jr3A9 VAL 20 HA -0.05 0.09 0.36 -0.75 4.13 3.78 2jr3A9 VAL 20 HB -0.07 -0.02 0.08 -0.04 2.12 2.07 2jr3A9 VAL 20 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2jr3A9 VAL 20 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 2jr3A9 ASP 21 H -0.00 0.39 -0.41 -0.55 8.40 7.82 2jr3A9 ASP 21 HA -0.00 0.22 0.88 -0.75 4.63 4.97 2jr3A9 ASP 21 HB2 0.02 -0.08 -0.00 -0.04 2.71 2.62 2jr3A9 ASP 21 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.62 2jr3A9 LEU 22 H -0.02 0.09 -0.24 -0.55 8.37 7.65 2jr3A9 LEU 22 HA -0.01 -0.10 0.27 -0.75 4.35 3.77 2jr3A9 LEU 22 HB2 -0.08 0.05 0.23 -0.04 1.64 1.80 2jr3A9 LEU 22 HB3 -0.12 0.10 -0.06 -0.04 1.64 1.52 2jr3A9 LEU 22 HG -0.18 -0.27 0.05 -0.04 1.64 1.21 2jr3A9 LEU 22 HD13 0.05 -0.02 -0.20 -0.04 0.93 0.73 2jr3A9 LEU 22 HD23 -0.82 0.02 -0.05 -0.04 0.89 -0.00 2jr3A9 LEU 23 H -0.03 -0.20 0.21 -0.55 8.37 7.80 2jr3A9 LEU 23 HA -0.02 0.25 0.79 -0.75 4.35 4.62 2jr3A9 LEU 23 HB2 0.00 0.16 -0.02 -0.04 1.64 1.74 2jr3A9 LEU 23 HB3 0.01 -0.09 0.03 -0.04 1.64 1.54 2jr3A9 LEU 23 HG 0.00 0.01 0.13 -0.04 1.64 1.73 2jr3A9 LEU 23 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2jr3A9 LEU 23 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.64 2jr3A9 CYS 24 H -0.05 -0.20 0.18 -0.55 8.50 7.89 2jr3A9 CYS 24 HA 0.01 0.27 0.88 -0.75 4.58 4.98 2jr3A9 CYS 24 HB2 0.11 -0.06 -0.02 -0.04 2.97 2.95 2jr3A9 CYS 24 HB3 0.09 0.03 0.12 -0.04 2.97 3.18 2jr3A9 ILE 25 H 0.04 0.03 0.19 -0.55 8.25 7.96 2jr3A9 ILE 25 HA -0.05 0.28 0.93 -0.75 4.18 4.58 2jr3A9 ILE 25 HB 0.02 -0.03 0.08 -0.04 1.89 1.92 2jr3A9 ILE 25 HG12 -0.02 0.09 -0.16 -0.04 1.49 1.36 2jr3A9 ILE 25 HG13 -0.01 -0.06 -0.26 -0.04 1.21 0.84 2jr3A9 ILE 25 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 2jr3A9 ILE 25 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 2jr3A9 VAL 26 H 0.09 -0.05 0.16 -0.55 8.24 7.90 2jr3A9 VAL 26 HA 0.08 0.26 0.67 -0.75 4.13 4.39 2jr3A9 VAL 26 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 2jr3A9 VAL 26 HG13 0.15 -0.03 -0.02 -0.04 0.97 1.02 2jr3A9 VAL 26 HG23 0.07 0.02 0.11 -0.04 0.95 1.11 2jr3A9 HIS 27 H 0.26 -0.07 -0.74 -0.55 8.41 7.32 2jr3A9 HIS 27 HA 0.20 -0.02 0.33 -0.75 4.63 4.39 2jr3A9 HIS 27 HB2 0.10 0.21 0.17 -0.04 3.26 3.71 2jr3A9 HIS 27 HB3 0.10 -0.16 -0.06 -0.04 3.20 3.04 2jr3A9 HIS 27 HD2 0.01 -0.09 -0.23 -0.04 6.97 6.61 2jr3A9 HIS 27 HE1 -0.05 0.03 -0.17 -0.04 7.75 7.52 2jr3A9 VAL 28 H -0.78 0.53 0.30 -0.55 8.24 7.74 2jr3A9 VAL 28 HA -0.70 0.26 0.93 -0.75 4.13 3.87 2jr3A9 VAL 28 HB -2.35 -0.04 0.03 -0.04 2.12 -0.29 2jr3A9 VAL 28 HG13 -0.63 -0.02 -0.16 -0.04 0.97 0.13 2jr3A9 VAL 28 HG23 -1.14 0.02 -0.15 -0.04 0.95 -0.36 2jr3A9 THR 29 H -0.43 0.25 0.07 -0.55 8.28 7.62 2jr3A9 THR 29 HA -0.24 0.14 0.91 -0.75 4.39 4.44 2jr3A9 THR 29 HB -0.11 0.04 0.19 -0.04 4.32 4.40 2jr3A9 THR 29 HG23 -0.17 0.03 -0.19 -0.04 1.22 0.84 2jr3A9 VAL 30 H -0.27 0.08 -0.01 -0.55 8.24 7.48 2jr3A9 VAL 30 HA -0.09 0.23 0.97 -0.75 4.13 4.48 2jr3A9 VAL 30 HB -0.14 -0.04 0.20 -0.04 2.12 2.10 2jr3A9 VAL 30 HG13 -0.06 0.04 0.03 -0.04 0.97 0.93 2jr3A9 VAL 30 HG23 -0.17 0.01 -0.03 -0.04 0.95 0.72 2jr3A9 GLY 31 H -0.04 0.22 0.18 -0.55 8.43 8.23 2jr3A9 GLY 31 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 2jr3A9 GLY 31 HA3 -0.02 0.15 0.58 -0.51 4.01 4.20 2jr3A9 CYS 32 H -0.03 -0.05 -0.72 -0.55 8.50 7.14 2jr3A9 CYS 32 HA -0.00 0.21 0.72 -0.75 4.58 4.75 2jr3A9 CYS 32 HB2 -0.00 -0.07 -0.10 -0.04 2.97 2.76 2jr3A9 CYS 32 HB3 0.08 0.07 0.11 -0.04 2.97 3.19 2jr3A9 SER 33 H 0.05 0.10 0.11 -0.55 8.46 8.17 2jr3A9 SER 33 HA 0.04 0.15 0.66 -0.75 4.49 4.59 2jr3A9 SER 33 HB2 -0.04 0.02 0.04 -0.04 3.95 3.93 2jr3A9 SER 33 HB3 0.16 -0.01 -0.10 -0.04 3.93 3.93 2jr3A9 GLY 34 H 0.07 0.15 0.13 -0.55 8.43 8.23 2jr3A9 GLY 34 HA2 0.04 0.05 0.41 -0.51 4.01 4.00 2jr3A9 GLY 34 HA3 0.04 0.04 0.39 -0.51 4.01 3.98 2jr3A9 GLY 35 H 0.03 0.20 0.32 -0.55 8.43 8.44 2jr3A9 GLY 35 HA2 -0.14 -0.01 0.33 -0.51 4.01 3.68 2jr3A9 GLY 35 HA3 -0.24 0.20 0.87 -0.51 4.01 4.34 2jr3A9 PHE 36 H 0.18 0.64 0.23 -0.55 8.34 8.84 2jr3A9 PHE 36 HA 0.03 -0.07 1.08 -0.75 4.62 4.90 2jr3A9 PHE 36 HB2 0.01 -0.06 0.04 -0.04 3.15 3.10 2jr3A9 PHE 36 HB3 0.02 0.05 -0.24 -0.04 3.06 2.84 2jr3A9 PHE 36 HD2 0.01 -0.00 -0.33 -0.04 7.28 6.91 2jr3A9 PHE 36 HE2 0.01 0.03 -0.11 -0.04 7.38 7.26 2jr3A9 PHE 36 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 2jr3A9 GLY 37 H 0.16 0.31 0.29 -0.55 8.43 8.64 2jr3A9 GLY 37 HA2 0.02 0.19 1.01 -0.51 4.01 4.71 2jr3A9 GLY 37 HA3 0.19 -0.01 0.32 -0.51 4.01 4.00 2jr3A9 CYS 38 H -0.06 0.80 0.36 -0.55 8.50 9.06 2jr3A9 CYS 38 HA 0.20 0.09 0.77 -0.75 4.58 4.89 2jr3A9 CYS 38 HB2 0.13 -0.05 -0.04 -0.04 2.97 2.96 2jr3A9 CYS 38 HB3 0.26 -0.11 -0.05 -0.04 2.97 3.03 2jr3A9 CYS 39 H 0.29 0.19 0.14 -0.55 8.50 8.57 2jr3A9 CYS 39 HA 0.75 0.13 0.95 -0.75 4.58 5.66 2jr3A9 CYS 39 HB2 0.19 0.03 0.01 -0.04 2.97 3.15 2jr3A9 CYS 39 HB3 0.17 0.16 -0.06 -0.04 2.97 3.21 2jr3A9 ARG 40 H 0.18 0.11 0.08 -0.55 8.46 8.28 2jr3A9 ARG 40 HA -0.68 -0.01 0.27 -0.75 4.34 3.17 2jr3A9 ARG 40 HB2 -0.14 0.03 0.14 -0.04 1.90 1.88 2jr3A9 ARG 40 HB3 -0.34 0.06 -0.03 -0.04 1.80 1.45 2jr3A9 ARG 40 HG2 -0.40 -0.10 0.06 -0.04 1.67 1.20 2jr3A9 ARG 40 HG3 -0.19 0.06 0.01 -0.04 1.67 1.51 2jr3A9 ARG 40 HD2 -1.89 -0.08 -0.10 -0.04 3.22 1.11 2jr3A9 ARG 40 HD3 -0.93 0.05 -0.05 -0.04 3.22 2.25 2jr3A9 ILE 41 H -0.17 0.46 0.40 -0.55 8.25 8.38 2jr3A9 ILE 41 HA -0.03 0.13 0.71 -0.75 4.18 4.24 2jr3A9 ILE 41 HB -0.03 0.05 0.20 -0.04 1.89 2.06 2jr3A9 ILE 41 HG12 0.04 0.00 0.00 -0.04 1.49 1.49 2jr3A9 ILE 41 HG13 0.06 0.16 0.23 -0.04 1.21 1.62 2jr3A9 ILE 41 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.79 2jr3A9 ILE 41 HD13 0.06 -0.01 0.06 -0.04 0.88 0.95 2jr3A9 GLY 42 H -0.13 0.23 0.14 -0.55 8.43 8.12 2jr3A9 GLY 42 HA2 -0.10 0.04 0.11 -0.51 4.01 3.55 2jr3A9 GLY 42 HA3 -0.06 0.21 0.47 -0.51 4.01 4.12