============================================================================= 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 14.972 1.985 -5.469 -99.200 -91.000 TRP6 13 1.020 13.685 0.219 -4.579 -99.200 -91.000 HIS 27 0.900 8.259 -2.946 -8.446 -99.200 -91.000 PHE 36 1.000 10.360 -2.482 -19.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr3A4 ASP 1 HA -0.00 -0.02 0.19 -0.75 4.63 4.04 2jr3A4 ASP 1 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.77 2jr3A4 ASP 1 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.74 2jr3A4 ASP 2 H 0.01 0.15 0.02 -0.55 8.40 8.03 2jr3A4 ASP 2 HA -0.00 0.18 0.74 -0.75 4.63 4.79 2jr3A4 ASP 2 HB2 0.01 -0.04 0.19 -0.04 2.71 2.84 2jr3A4 ASP 2 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 2jr3A4 THR 3 H -0.03 0.11 0.00 -0.55 8.28 7.82 2jr3A4 THR 3 HA 0.04 0.13 0.72 -0.75 4.39 4.53 2jr3A4 THR 3 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 2jr3A4 THR 3 HG23 0.03 0.03 0.04 -0.04 1.22 1.29 2jr3A4 PRO 4 HA 0.03 0.13 0.38 -0.51 4.44 4.47 2jr3A4 PRO 4 HB2 0.06 -0.02 0.05 -0.04 2.28 2.33 2jr3A4 PRO 4 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 2jr3A4 PRO 4 HG2 0.16 -0.04 -0.06 -0.04 2.03 2.05 2jr3A4 PRO 4 HG3 0.12 0.06 0.04 -0.04 2.03 2.21 2jr3A4 PRO 4 HD2 0.14 0.06 0.19 -0.04 3.68 4.03 2jr3A4 PRO 4 HD3 0.09 0.20 0.21 -0.04 3.65 4.11 2jr3A4 SER 5 H 0.03 0.13 0.08 -0.55 8.46 8.15 2jr3A4 SER 5 HA -0.01 0.16 0.54 -0.75 4.49 4.44 2jr3A4 SER 5 HB2 0.01 0.04 0.17 -0.04 3.95 4.13 2jr3A4 SER 5 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2jr3A4 SER 6 H -0.01 0.56 -0.16 -0.55 8.46 8.31 2jr3A4 SER 6 HA 0.10 0.21 0.72 -0.75 4.49 4.77 2jr3A4 SER 6 HB2 -0.03 0.03 -0.05 -0.04 3.95 3.87 2jr3A4 SER 6 HB3 0.47 -0.16 0.10 -0.04 3.93 4.31 2jr3A4 ARG 7 H 0.12 0.11 0.10 -0.55 8.46 8.24 2jr3A4 ARG 7 HA -0.16 -0.01 0.37 -0.75 4.34 3.79 2jr3A4 ARG 7 HB2 -0.03 0.22 -0.08 -0.04 1.90 1.97 2jr3A4 ARG 7 HB3 0.03 -0.05 -0.27 -0.04 1.80 1.47 2jr3A4 ARG 7 HG2 0.00 0.23 -0.28 -0.04 1.67 1.57 2jr3A4 ARG 7 HG3 -0.04 -0.06 -0.40 -0.04 1.67 1.12 2jr3A4 ARG 7 HD2 -0.00 -0.02 -0.13 -0.04 3.22 3.02 2jr3A4 ARG 7 HD3 0.01 0.08 -0.13 -0.04 3.22 3.13 2jr3A4 CYS 8 H -0.09 0.69 0.20 -0.55 8.50 8.75 2jr3A4 CYS 8 HA 0.14 -0.16 0.36 -0.75 4.58 4.17 2jr3A4 CYS 8 HB2 -0.00 0.04 0.06 -0.04 2.97 3.03 2jr3A4 CYS 8 HB3 0.05 0.27 -0.17 -0.04 2.97 3.09 2jr3A4 GLY 9 H 0.21 0.21 0.23 -0.55 8.43 8.54 2jr3A4 GLY 9 HA2 0.09 0.05 0.26 -0.51 4.01 3.90 2jr3A4 GLY 9 HA3 0.06 0.07 0.49 -0.51 4.01 4.12 2jr3A4 SER 10 H 0.18 0.10 0.07 -0.55 8.46 8.26 2jr3A4 SER 10 HA 0.06 0.24 0.85 -0.75 4.49 4.89 2jr3A4 SER 10 HB2 0.13 0.03 -0.02 -0.04 3.95 4.05 2jr3A4 SER 10 HB3 0.08 -0.02 -0.00 -0.04 3.93 3.95 2jr3A4 GLY 11 H 0.15 -0.08 0.06 -0.55 8.43 8.01 2jr3A4 GLY 11 HA2 0.02 0.22 0.62 -0.51 4.01 4.36 2jr3A4 GLY 11 HA3 0.04 -0.03 0.37 -0.51 4.01 3.89 2jr3A4 GLY 12 H -0.24 0.08 0.18 -0.55 8.43 7.91 2jr3A4 GLY 12 HA2 -0.16 0.24 0.92 -0.51 4.01 4.50 2jr3A4 GLY 12 HA3 -0.41 0.13 0.34 -0.51 4.01 3.56 2jr3A4 TRP 13 H -0.07 -0.08 0.10 -0.55 7.97 7.38 2jr3A4 TRP 13 HA 0.02 0.23 0.63 -0.75 4.62 4.74 2jr3A4 TRP 13 HB2 0.00 -0.03 0.09 -0.04 3.23 3.24 2jr3A4 TRP 13 HB3 0.01 0.03 -0.11 -0.04 3.23 3.13 2jr3A4 TRP 13 HD1 -0.00 0.05 0.09 -0.04 7.22 7.32 2jr3A4 TRP 13 HE1 -0.00 0.04 -0.02 -0.04 10.20 10.18 2jr3A4 TRP 13 HE3 0.03 -0.02 -0.71 -0.04 7.59 6.85 2jr3A4 TRP 13 HZ2 0.00 0.06 -0.05 -0.04 7.44 7.41 2jr3A4 TRP 13 HZ3 0.06 -0.17 0.12 -0.04 7.13 7.10 2jr3A4 TRP 13 HH2 0.03 0.12 -0.05 -0.04 7.19 7.25 2jr3A4 GLY 14 H 0.20 0.17 0.16 -0.55 8.43 8.41 2jr3A4 GLY 14 HA2 0.08 0.12 0.29 -0.51 4.01 3.98 2jr3A4 GLY 14 HA3 0.10 0.02 0.33 -0.51 4.01 3.95 2jr3A4 PRO 15 HA 0.04 0.17 0.32 -0.51 4.44 4.46 2jr3A4 PRO 15 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 2jr3A4 PRO 15 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2jr3A4 PRO 15 HG2 0.03 0.01 0.13 -0.04 2.03 2.16 2jr3A4 PRO 15 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2jr3A4 PRO 15 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 2jr3A4 PRO 15 HD3 0.04 0.15 0.15 -0.04 3.65 3.96 2jr3A4 CYS 16 H 0.05 0.14 -0.08 -0.55 8.50 8.06 2jr3A4 CYS 16 HA 0.07 0.06 0.23 -0.75 4.58 4.19 2jr3A4 CYS 16 HB2 -0.02 -0.04 -0.41 -0.04 2.97 2.46 2jr3A4 CYS 16 HB3 -0.05 -0.05 -0.13 -0.04 2.97 2.70 2jr3A4 LEU 17 H 0.13 0.70 0.20 -0.55 8.37 8.86 2jr3A4 LEU 17 HA 0.13 0.22 0.97 -0.75 4.35 4.91 2jr3A4 LEU 17 HB2 0.10 -0.04 -0.04 -0.04 1.64 1.62 2jr3A4 LEU 17 HB3 0.13 0.03 0.08 -0.04 1.64 1.84 2jr3A4 LEU 17 HG 0.10 0.14 -0.19 -0.04 1.64 1.64 2jr3A4 LEU 17 HD13 0.07 0.01 -0.00 -0.04 0.93 0.96 2jr3A4 LEU 17 HD23 0.08 -0.03 -0.20 -0.04 0.89 0.70 2jr3A4 PRO 18 HA 0.10 0.12 0.60 -0.51 4.44 4.75 2jr3A4 PRO 18 HB2 0.03 -0.08 0.08 -0.04 2.28 2.26 2jr3A4 PRO 18 HB3 0.29 0.10 0.12 -0.04 2.02 2.50 2jr3A4 PRO 18 HG2 0.08 -0.01 0.14 -0.04 2.03 2.20 2jr3A4 PRO 18 HG3 0.14 0.10 0.10 -0.04 2.03 2.32 2jr3A4 PRO 18 HD2 0.11 0.11 0.23 -0.04 3.68 4.09 2jr3A4 PRO 18 HD3 0.19 0.21 0.18 -0.04 3.65 4.19 2jr3A4 ILE 19 H -0.15 0.45 0.40 -0.55 8.25 8.41 2jr3A4 ILE 19 HA -0.03 0.02 0.39 -0.75 4.18 3.81 2jr3A4 ILE 19 HB -0.11 0.08 0.06 -0.04 1.89 1.89 2jr3A4 ILE 19 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.45 2jr3A4 ILE 19 HG13 -0.06 0.09 -0.05 -0.04 1.21 1.15 2jr3A4 ILE 19 HG23 -0.07 0.01 0.02 -0.04 0.93 0.85 2jr3A4 ILE 19 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.67 2jr3A4 VAL 20 H -0.09 0.03 -0.48 -0.55 8.24 7.15 2jr3A4 VAL 20 HA -0.05 0.09 0.36 -0.75 4.13 3.78 2jr3A4 VAL 20 HB -0.07 -0.02 0.08 -0.04 2.12 2.07 2jr3A4 VAL 20 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2jr3A4 VAL 20 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 2jr3A4 ASP 21 H -0.01 0.39 -0.41 -0.55 8.40 7.82 2jr3A4 ASP 21 HA -0.00 0.22 0.88 -0.75 4.63 4.97 2jr3A4 ASP 21 HB2 0.02 -0.06 -0.04 -0.04 2.71 2.59 2jr3A4 ASP 21 HB3 0.03 0.02 0.00 -0.04 2.70 2.70 2jr3A4 LEU 22 H -0.03 0.09 -0.24 -0.55 8.37 7.65 2jr3A4 LEU 22 HA -0.02 -0.10 0.28 -0.75 4.35 3.76 2jr3A4 LEU 22 HB2 -0.08 0.05 0.24 -0.04 1.64 1.80 2jr3A4 LEU 22 HB3 -0.12 0.11 -0.06 -0.04 1.64 1.53 2jr3A4 LEU 22 HG -0.19 -0.26 0.04 -0.04 1.64 1.20 2jr3A4 LEU 22 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.73 2jr3A4 LEU 22 HD23 -0.79 0.02 -0.07 -0.04 0.89 0.01 2jr3A4 LEU 23 H -0.04 -0.21 0.22 -0.55 8.37 7.80 2jr3A4 LEU 23 HA -0.02 0.25 0.80 -0.75 4.35 4.62 2jr3A4 LEU 23 HB2 -0.00 0.16 -0.02 -0.04 1.64 1.74 2jr3A4 LEU 23 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 2jr3A4 LEU 23 HG -0.00 0.01 0.12 -0.04 1.64 1.73 2jr3A4 LEU 23 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 2jr3A4 LEU 23 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.63 2jr3A4 CYS 24 H -0.05 -0.21 0.18 -0.55 8.50 7.87 2jr3A4 CYS 24 HA 0.01 0.27 0.83 -0.75 4.58 4.93 2jr3A4 CYS 24 HB2 0.08 -0.06 -0.01 -0.04 2.97 2.94 2jr3A4 CYS 24 HB3 0.08 0.02 0.14 -0.04 2.97 3.17 2jr3A4 ILE 25 H 0.04 -0.01 0.20 -0.55 8.25 7.93 2jr3A4 ILE 25 HA -0.05 0.27 0.92 -0.75 4.18 4.57 2jr3A4 ILE 25 HB 0.02 -0.03 0.06 -0.04 1.89 1.91 2jr3A4 ILE 25 HG12 -0.02 0.11 -0.19 -0.04 1.49 1.34 2jr3A4 ILE 25 HG13 -0.01 -0.09 -0.29 -0.04 1.21 0.79 2jr3A4 ILE 25 HG23 0.01 0.02 0.00 -0.04 0.93 0.92 2jr3A4 ILE 25 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 2jr3A4 VAL 26 H 0.09 -0.06 0.18 -0.55 8.24 7.90 2jr3A4 VAL 26 HA 0.09 0.27 0.69 -0.75 4.13 4.42 2jr3A4 VAL 26 HB 0.07 0.01 0.11 -0.04 2.12 2.27 2jr3A4 VAL 26 HG13 0.14 -0.03 -0.01 -0.04 0.97 1.03 2jr3A4 VAL 26 HG23 0.08 0.01 0.09 -0.04 0.95 1.09 2jr3A4 HIS 27 H 0.27 -0.06 -0.70 -0.55 8.41 7.37 2jr3A4 HIS 27 HA 0.21 -0.02 0.35 -0.75 4.63 4.42 2jr3A4 HIS 27 HB2 0.09 0.18 0.07 -0.04 3.26 3.57 2jr3A4 HIS 27 HB3 0.09 -0.15 -0.07 -0.04 3.20 3.03 2jr3A4 HIS 27 HD2 0.01 -0.11 -0.20 -0.04 6.97 6.63 2jr3A4 HIS 27 HE1 -0.04 0.04 -0.17 -0.04 7.75 7.54 2jr3A4 VAL 28 H -0.60 0.66 0.35 -0.55 8.24 8.10 2jr3A4 VAL 28 HA -0.68 0.24 0.93 -0.75 4.13 3.88 2jr3A4 VAL 28 HB -2.18 -0.01 0.04 -0.04 2.12 -0.06 2jr3A4 VAL 28 HG13 -0.65 -0.03 -0.18 -0.04 0.97 0.07 2jr3A4 VAL 28 HG23 -1.25 0.02 -0.13 -0.04 0.95 -0.45 2jr3A4 THR 29 H -0.42 0.24 0.05 -0.55 8.28 7.60 2jr3A4 THR 29 HA -0.23 0.15 0.90 -0.75 4.39 4.46 2jr3A4 THR 29 HB -0.10 0.04 0.19 -0.04 4.32 4.41 2jr3A4 THR 29 HG23 -0.14 0.03 -0.18 -0.04 1.22 0.88 2jr3A4 VAL 30 H -0.27 0.08 -0.04 -0.55 8.24 7.45 2jr3A4 VAL 30 HA -0.09 0.24 0.99 -0.75 4.13 4.51 2jr3A4 VAL 30 HB -0.15 -0.04 0.10 -0.04 2.12 1.99 2jr3A4 VAL 30 HG13 -0.06 0.05 0.04 -0.04 0.97 0.96 2jr3A4 VAL 30 HG23 -0.17 0.00 -0.13 -0.04 0.95 0.62 2jr3A4 GLY 31 H -0.05 0.22 0.17 -0.55 8.43 8.23 2jr3A4 GLY 31 HA2 -0.02 0.03 0.37 -0.51 4.01 3.88 2jr3A4 GLY 31 HA3 -0.03 0.14 0.59 -0.51 4.01 4.20 2jr3A4 CYS 32 H -0.03 -0.07 -0.71 -0.55 8.50 7.14 2jr3A4 CYS 32 HA -0.00 0.21 0.71 -0.75 4.58 4.74 2jr3A4 CYS 32 HB2 -0.00 -0.08 -0.08 -0.04 2.97 2.76 2jr3A4 CYS 32 HB3 0.08 0.07 0.13 -0.04 2.97 3.21 2jr3A4 SER 33 H 0.04 0.09 0.11 -0.55 8.46 8.15 2jr3A4 SER 33 HA 0.04 0.15 0.59 -0.75 4.49 4.53 2jr3A4 SER 33 HB2 0.23 -0.00 -0.15 -0.04 3.95 3.98 2jr3A4 SER 33 HB3 0.03 0.03 0.06 -0.04 3.93 4.00 2jr3A4 GLY 34 H 0.09 0.15 0.12 -0.55 8.43 8.24 2jr3A4 GLY 34 HA2 0.05 0.08 0.44 -0.51 4.01 4.06 2jr3A4 GLY 34 HA3 0.05 0.04 0.40 -0.51 4.01 3.99 2jr3A4 GLY 35 H 0.04 0.27 0.37 -0.55 8.43 8.56 2jr3A4 GLY 35 HA2 -0.13 0.00 0.31 -0.51 4.01 3.68 2jr3A4 GLY 35 HA3 -0.25 0.20 0.86 -0.51 4.01 4.31 2jr3A4 PHE 36 H 0.18 0.55 0.19 -0.55 8.34 8.72 2jr3A4 PHE 36 HA 0.03 -0.07 1.07 -0.75 4.62 4.90 2jr3A4 PHE 36 HB2 0.01 -0.08 0.04 -0.04 3.15 3.07 2jr3A4 PHE 36 HB3 0.02 0.06 -0.25 -0.04 3.06 2.85 2jr3A4 PHE 36 HD2 0.01 -0.03 -0.36 -0.04 7.28 6.86 2jr3A4 PHE 36 HE2 0.01 0.03 -0.12 -0.04 7.38 7.25 2jr3A4 PHE 36 HZ 0.01 0.02 -0.07 -0.04 7.32 7.23 2jr3A4 GLY 37 H 0.15 0.32 0.29 -0.55 8.43 8.65 2jr3A4 GLY 37 HA2 0.02 0.19 1.03 -0.51 4.01 4.73 2jr3A4 GLY 37 HA3 0.20 -0.01 0.33 -0.51 4.01 4.02 2jr3A4 CYS 38 H -0.04 0.80 0.37 -0.55 8.50 9.07 2jr3A4 CYS 38 HA 0.19 0.08 0.71 -0.75 4.58 4.81 2jr3A4 CYS 38 HB2 0.31 -0.10 -0.06 -0.04 2.97 3.08 2jr3A4 CYS 38 HB3 0.13 0.07 -0.25 -0.04 2.97 2.88 2jr3A4 CYS 39 H 0.28 0.19 0.14 -0.55 8.50 8.57 2jr3A4 CYS 39 HA 0.75 0.12 0.97 -0.75 4.58 5.67 2jr3A4 CYS 39 HB2 0.21 -0.04 -0.03 -0.04 2.97 3.07 2jr3A4 CYS 39 HB3 0.17 0.17 -0.07 -0.04 2.97 3.20 2jr3A4 ARG 40 H 0.20 0.10 0.10 -0.55 8.46 8.31 2jr3A4 ARG 40 HA -0.61 0.02 0.33 -0.75 4.34 3.32 2jr3A4 ARG 40 HB2 -0.13 0.01 0.12 -0.04 1.90 1.86 2jr3A4 ARG 40 HB3 -0.32 0.09 -0.04 -0.04 1.80 1.50 2jr3A4 ARG 40 HG2 -0.42 -0.11 0.06 -0.04 1.67 1.16 2jr3A4 ARG 40 HG3 -0.19 0.05 0.02 -0.04 1.67 1.50 2jr3A4 ARG 40 HD2 -1.56 -0.05 -0.08 -0.04 3.22 1.49 2jr3A4 ARG 40 HD3 -1.16 0.01 -0.04 -0.04 3.22 1.99 2jr3A4 ILE 41 H -0.19 0.40 0.34 -0.55 8.25 8.25 2jr3A4 ILE 41 HA -0.03 0.17 0.92 -0.75 4.18 4.49 2jr3A4 ILE 41 HB -0.03 0.04 0.19 -0.04 1.89 2.05 2jr3A4 ILE 41 HG12 0.04 -0.00 -0.02 -0.04 1.49 1.47 2jr3A4 ILE 41 HG13 0.05 0.16 -0.16 -0.04 1.21 1.23 2jr3A4 ILE 41 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2jr3A4 ILE 41 HD13 0.07 -0.03 0.09 -0.04 0.88 0.97 2jr3A4 GLY 42 H -0.12 0.26 0.19 -0.55 8.43 8.21 2jr3A4 GLY 42 HA2 -0.07 0.21 0.50 -0.51 4.01 4.13 2jr3A4 GLY 42 HA3 -0.06 0.08 0.17 -0.51 4.01 3.69