============================================================================= 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 14.825 1.978 -5.515 -99.200 -91.000 TRP6 13 1.020 13.519 0.209 -4.658 -99.200 -91.000 HIS 27 0.900 8.163 -2.922 -8.651 -99.200 -91.000 PHE 36 1.000 10.562 -2.534 -20.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr3A1 ASP 1 HA 0.02 -0.04 0.14 -0.75 4.63 3.99 2jr3A1 ASP 1 HB2 0.03 -0.04 0.05 -0.04 2.71 2.70 2jr3A1 ASP 1 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 2jr3A1 ASP 2 H 0.01 0.11 0.08 -0.55 8.40 8.05 2jr3A1 ASP 2 HA -0.01 -0.04 0.39 -0.75 4.63 4.22 2jr3A1 ASP 2 HB2 0.00 -0.09 -0.13 -0.04 2.71 2.45 2jr3A1 ASP 2 HB3 0.01 0.18 0.23 -0.04 2.70 3.08 2jr3A1 THR 3 H -0.01 0.01 0.06 -0.55 8.28 7.79 2jr3A1 THR 3 HA 0.05 0.06 0.31 -0.75 4.39 4.06 2jr3A1 THR 3 HB -0.02 -0.01 0.03 -0.04 4.32 4.28 2jr3A1 THR 3 HG23 0.07 0.02 0.07 -0.04 1.22 1.34 2jr3A1 PRO 4 HA 0.03 0.15 0.41 -0.51 4.44 4.52 2jr3A1 PRO 4 HB2 0.06 -0.03 0.04 -0.04 2.28 2.32 2jr3A1 PRO 4 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 2jr3A1 PRO 4 HG2 0.16 -0.05 -0.06 -0.04 2.03 2.03 2jr3A1 PRO 4 HG3 0.11 0.05 0.04 -0.04 2.03 2.19 2jr3A1 PRO 4 HD2 0.14 0.05 0.18 -0.04 3.68 4.00 2jr3A1 PRO 4 HD3 0.09 0.19 0.17 -0.04 3.65 4.06 2jr3A1 SER 5 H 0.03 0.13 0.08 -0.55 8.46 8.15 2jr3A1 SER 5 HA -0.00 0.16 0.54 -0.75 4.49 4.43 2jr3A1 SER 5 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2jr3A1 SER 5 HB3 0.02 -0.02 0.23 -0.04 3.93 4.12 2jr3A1 SER 6 H -0.00 0.55 -0.16 -0.55 8.46 8.31 2jr3A1 SER 6 HA 0.11 0.20 0.68 -0.75 4.49 4.73 2jr3A1 SER 6 HB2 -0.02 0.03 -0.04 -0.04 3.95 3.88 2jr3A1 SER 6 HB3 0.48 -0.16 0.10 -0.04 3.93 4.31 2jr3A1 ARG 7 H 0.13 0.11 0.10 -0.55 8.46 8.24 2jr3A1 ARG 7 HA -0.15 -0.01 0.37 -0.75 4.34 3.80 2jr3A1 ARG 7 HB2 -0.02 0.23 -0.07 -0.04 1.90 1.99 2jr3A1 ARG 7 HB3 0.03 -0.05 -0.26 -0.04 1.80 1.48 2jr3A1 ARG 7 HG2 0.01 0.13 -0.28 -0.04 1.67 1.49 2jr3A1 ARG 7 HG3 -0.04 0.09 -0.11 -0.04 1.67 1.58 2jr3A1 ARG 7 HD2 -0.02 -0.08 -0.12 -0.04 3.22 2.96 2jr3A1 ARG 7 HD3 -0.02 0.00 -0.10 -0.04 3.22 3.06 2jr3A1 CYS 8 H -0.08 0.64 0.19 -0.55 8.50 8.69 2jr3A1 CYS 8 HA 0.14 -0.16 0.37 -0.75 4.58 4.18 2jr3A1 CYS 8 HB2 -0.00 0.05 0.08 -0.04 2.97 3.06 2jr3A1 CYS 8 HB3 0.05 0.28 -0.14 -0.04 2.97 3.11 2jr3A1 GLY 9 H 0.21 0.23 0.23 -0.55 8.43 8.55 2jr3A1 GLY 9 HA2 0.09 0.06 0.26 -0.51 4.01 3.90 2jr3A1 GLY 9 HA3 0.06 0.06 0.48 -0.51 4.01 4.10 2jr3A1 SER 10 H 0.18 0.12 0.04 -0.55 8.46 8.25 2jr3A1 SER 10 HA 0.06 0.24 0.85 -0.75 4.49 4.89 2jr3A1 SER 10 HB2 0.06 0.06 -0.23 -0.04 3.95 3.80 2jr3A1 SER 10 HB3 0.13 0.00 -0.02 -0.04 3.93 4.00 2jr3A1 GLY 11 H 0.15 -0.08 0.05 -0.55 8.43 8.01 2jr3A1 GLY 11 HA2 0.02 0.22 0.65 -0.51 4.01 4.39 2jr3A1 GLY 11 HA3 0.04 -0.04 0.37 -0.51 4.01 3.88 2jr3A1 GLY 12 H -0.24 0.08 0.18 -0.55 8.43 7.90 2jr3A1 GLY 12 HA2 -0.16 0.28 0.90 -0.51 4.01 4.52 2jr3A1 GLY 12 HA3 -0.41 0.10 0.33 -0.51 4.01 3.52 2jr3A1 TRP 13 H -0.07 -0.07 0.09 -0.55 7.97 7.37 2jr3A1 TRP 13 HA 0.02 0.20 0.63 -0.75 4.62 4.71 2jr3A1 TRP 13 HB2 0.00 -0.04 0.09 -0.04 3.23 3.24 2jr3A1 TRP 13 HB3 0.01 0.03 -0.10 -0.04 3.23 3.12 2jr3A1 TRP 13 HD1 -0.00 0.06 0.09 -0.04 7.22 7.32 2jr3A1 TRP 13 HE1 -0.00 0.05 -0.02 -0.04 10.20 10.18 2jr3A1 TRP 13 HE3 0.03 -0.03 -0.71 -0.04 7.59 6.84 2jr3A1 TRP 13 HZ2 0.00 0.07 -0.05 -0.04 7.44 7.42 2jr3A1 TRP 13 HZ3 0.06 -0.17 0.12 -0.04 7.13 7.09 2jr3A1 TRP 13 HH2 0.02 0.14 -0.05 -0.04 7.19 7.26 2jr3A1 GLY 14 H 0.20 0.15 0.18 -0.55 8.43 8.42 2jr3A1 GLY 14 HA2 0.08 0.12 0.30 -0.51 4.01 4.00 2jr3A1 GLY 14 HA3 0.10 0.02 0.34 -0.51 4.01 3.96 2jr3A1 PRO 15 HA 0.04 0.17 0.33 -0.51 4.44 4.47 2jr3A1 PRO 15 HB2 0.01 0.07 -0.02 -0.04 2.28 2.31 2jr3A1 PRO 15 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2jr3A1 PRO 15 HG2 0.03 -0.00 0.13 -0.04 2.03 2.15 2jr3A1 PRO 15 HG3 0.02 0.07 0.08 -0.04 2.03 2.17 2jr3A1 PRO 15 HD2 0.06 0.06 0.18 -0.04 3.68 3.93 2jr3A1 PRO 15 HD3 0.04 0.16 0.16 -0.04 3.65 3.96 2jr3A1 CYS 16 H 0.05 0.14 -0.07 -0.55 8.50 8.07 2jr3A1 CYS 16 HA 0.07 0.06 0.24 -0.75 4.58 4.20 2jr3A1 CYS 16 HB2 -0.02 -0.04 -0.39 -0.04 2.97 2.48 2jr3A1 CYS 16 HB3 -0.04 -0.05 -0.13 -0.04 2.97 2.71 2jr3A1 LEU 17 H 0.13 0.70 0.19 -0.55 8.37 8.85 2jr3A1 LEU 17 HA 0.13 0.22 0.97 -0.75 4.35 4.91 2jr3A1 LEU 17 HB2 0.10 -0.04 -0.04 -0.04 1.64 1.62 2jr3A1 LEU 17 HB3 0.13 0.03 0.08 -0.04 1.64 1.84 2jr3A1 LEU 17 HG 0.09 0.14 -0.19 -0.04 1.64 1.64 2jr3A1 LEU 17 HD13 0.07 0.01 -0.00 -0.04 0.93 0.96 2jr3A1 LEU 17 HD23 0.08 -0.04 -0.20 -0.04 0.89 0.69 2jr3A1 PRO 18 HA 0.10 0.12 0.60 -0.51 4.44 4.75 2jr3A1 PRO 18 HB2 0.02 -0.08 0.08 -0.04 2.28 2.26 2jr3A1 PRO 18 HB3 0.30 0.10 0.12 -0.04 2.02 2.50 2jr3A1 PRO 18 HG2 0.08 -0.01 0.14 -0.04 2.03 2.20 2jr3A1 PRO 18 HG3 0.14 0.10 0.10 -0.04 2.03 2.32 2jr3A1 PRO 18 HD2 0.11 0.11 0.24 -0.04 3.68 4.09 2jr3A1 PRO 18 HD3 0.19 0.21 0.18 -0.04 3.65 4.19 2jr3A1 ILE 19 H -0.15 0.45 0.41 -0.55 8.25 8.41 2jr3A1 ILE 19 HA -0.03 0.02 0.39 -0.75 4.18 3.80 2jr3A1 ILE 19 HB -0.11 0.08 0.06 -0.04 1.89 1.89 2jr3A1 ILE 19 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.45 2jr3A1 ILE 19 HG13 -0.06 0.08 -0.05 -0.04 1.21 1.14 2jr3A1 ILE 19 HG23 -0.07 0.01 0.02 -0.04 0.93 0.84 2jr3A1 ILE 19 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 2jr3A1 VAL 20 H -0.10 0.03 -0.48 -0.55 8.24 7.14 2jr3A1 VAL 20 HA -0.05 0.09 0.36 -0.75 4.13 3.77 2jr3A1 VAL 20 HB -0.07 -0.02 0.08 -0.04 2.12 2.07 2jr3A1 VAL 20 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2jr3A1 VAL 20 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 2jr3A1 ASP 21 H -0.01 0.39 -0.42 -0.55 8.40 7.81 2jr3A1 ASP 21 HA -0.00 0.22 0.88 -0.75 4.63 4.96 2jr3A1 ASP 21 HB2 0.02 -0.06 -0.04 -0.04 2.71 2.59 2jr3A1 ASP 21 HB3 0.03 0.02 0.00 -0.04 2.70 2.70 2jr3A1 LEU 22 H -0.03 0.09 -0.23 -0.55 8.37 7.66 2jr3A1 LEU 22 HA -0.02 -0.10 0.28 -0.75 4.35 3.76 2jr3A1 LEU 22 HB2 -0.08 0.05 0.24 -0.04 1.64 1.80 2jr3A1 LEU 22 HB3 -0.13 0.11 -0.06 -0.04 1.64 1.52 2jr3A1 LEU 22 HG -0.18 -0.25 0.04 -0.04 1.64 1.21 2jr3A1 LEU 22 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 2jr3A1 LEU 22 HD23 -0.81 0.02 -0.07 -0.04 0.89 -0.02 2jr3A1 LEU 23 H -0.03 -0.21 0.22 -0.55 8.37 7.79 2jr3A1 LEU 23 HA -0.02 0.25 0.80 -0.75 4.35 4.62 2jr3A1 LEU 23 HB2 -0.00 0.16 -0.02 -0.04 1.64 1.74 2jr3A1 LEU 23 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 2jr3A1 LEU 23 HG -0.00 0.01 0.12 -0.04 1.64 1.72 2jr3A1 LEU 23 HD13 0.01 0.00 0.01 -0.04 0.93 0.90 2jr3A1 LEU 23 HD23 0.02 -0.03 -0.21 -0.04 0.89 0.63 2jr3A1 CYS 24 H -0.04 -0.22 0.18 -0.55 8.50 7.87 2jr3A1 CYS 24 HA 0.01 0.27 0.82 -0.75 4.58 4.92 2jr3A1 CYS 24 HB2 0.09 -0.06 -0.01 -0.04 2.97 2.95 2jr3A1 CYS 24 HB3 0.09 0.02 0.14 -0.04 2.97 3.17 2jr3A1 ILE 25 H 0.04 0.00 0.20 -0.55 8.25 7.95 2jr3A1 ILE 25 HA -0.04 0.27 0.92 -0.75 4.18 4.57 2jr3A1 ILE 25 HB 0.03 -0.01 0.07 -0.04 1.89 1.93 2jr3A1 ILE 25 HG12 -0.02 0.09 -0.16 -0.04 1.49 1.36 2jr3A1 ILE 25 HG13 -0.01 -0.08 -0.33 -0.04 1.21 0.76 2jr3A1 ILE 25 HG23 0.02 0.01 0.00 -0.04 0.93 0.92 2jr3A1 ILE 25 HD13 0.00 0.01 -0.04 -0.04 0.88 0.82 2jr3A1 VAL 26 H 0.09 -0.06 0.18 -0.55 8.24 7.90 2jr3A1 VAL 26 HA 0.09 0.26 0.69 -0.75 4.13 4.41 2jr3A1 VAL 26 HB 0.14 -0.07 0.09 -0.04 2.12 2.24 2jr3A1 VAL 26 HG13 0.09 0.03 0.10 -0.04 0.97 1.15 2jr3A1 VAL 26 HG23 0.06 0.00 0.04 -0.04 0.95 1.01 2jr3A1 HIS 27 H 0.27 -0.07 -0.71 -0.55 8.41 7.35 2jr3A1 HIS 27 HA 0.23 -0.02 0.35 -0.75 4.63 4.44 2jr3A1 HIS 27 HB2 0.09 0.18 0.04 -0.04 3.26 3.52 2jr3A1 HIS 27 HB3 0.09 -0.15 -0.08 -0.04 3.20 3.02 2jr3A1 HIS 27 HD2 0.00 -0.11 -0.18 -0.04 6.97 6.63 2jr3A1 HIS 27 HE1 -0.05 0.03 -0.17 -0.04 7.75 7.53 2jr3A1 VAL 28 H -0.59 0.69 0.35 -0.55 8.24 8.15 2jr3A1 VAL 28 HA -0.69 0.24 0.93 -0.75 4.13 3.87 2jr3A1 VAL 28 HB -2.13 -0.01 0.05 -0.04 2.12 -0.01 2jr3A1 VAL 28 HG13 -0.64 -0.03 -0.17 -0.04 0.97 0.08 2jr3A1 VAL 28 HG23 -1.29 0.02 -0.13 -0.04 0.95 -0.48 2jr3A1 THR 29 H -0.42 0.24 0.05 -0.55 8.28 7.60 2jr3A1 THR 29 HA -0.22 0.16 0.91 -0.75 4.39 4.49 2jr3A1 THR 29 HB -0.10 0.04 0.19 -0.04 4.32 4.41 2jr3A1 THR 29 HG23 -0.12 0.02 -0.18 -0.04 1.22 0.89 2jr3A1 VAL 30 H -0.27 0.09 -0.05 -0.55 8.24 7.46 2jr3A1 VAL 30 HA -0.09 0.24 1.00 -0.75 4.13 4.52 2jr3A1 VAL 30 HB -0.15 -0.06 0.09 -0.04 2.12 1.96 2jr3A1 VAL 30 HG13 -0.06 0.03 0.03 -0.04 0.97 0.93 2jr3A1 VAL 30 HG23 -0.17 0.00 -0.14 -0.04 0.95 0.61 2jr3A1 GLY 31 H -0.04 0.22 0.17 -0.55 8.43 8.23 2jr3A1 GLY 31 HA2 -0.02 0.03 0.37 -0.51 4.01 3.88 2jr3A1 GLY 31 HA3 -0.02 0.14 0.59 -0.51 4.01 4.20 2jr3A1 CYS 32 H -0.03 -0.07 -0.70 -0.55 8.50 7.15 2jr3A1 CYS 32 HA -0.00 0.22 0.72 -0.75 4.58 4.76 2jr3A1 CYS 32 HB2 0.00 -0.08 -0.08 -0.04 2.97 2.77 2jr3A1 CYS 32 HB3 0.09 0.07 0.13 -0.04 2.97 3.21 2jr3A1 SER 33 H 0.04 0.09 0.11 -0.55 8.46 8.16 2jr3A1 SER 33 HA 0.05 0.15 0.59 -0.75 4.49 4.52 2jr3A1 SER 33 HB2 -0.10 -0.01 0.06 -0.04 3.95 3.87 2jr3A1 SER 33 HB3 0.21 0.04 -0.14 -0.04 3.93 3.99 2jr3A1 GLY 34 H 0.09 0.15 0.12 -0.55 8.43 8.24 2jr3A1 GLY 34 HA2 0.05 0.07 0.43 -0.51 4.01 4.06 2jr3A1 GLY 34 HA3 0.05 0.04 0.40 -0.51 4.01 3.99 2jr3A1 GLY 35 H 0.04 0.27 0.37 -0.55 8.43 8.56 2jr3A1 GLY 35 HA2 -0.13 0.00 0.31 -0.51 4.01 3.68 2jr3A1 GLY 35 HA3 -0.25 0.20 0.86 -0.51 4.01 4.30 2jr3A1 PHE 36 H 0.18 0.55 0.19 -0.55 8.34 8.72 2jr3A1 PHE 36 HA 0.03 -0.07 1.08 -0.75 4.62 4.90 2jr3A1 PHE 36 HB2 0.01 -0.08 0.04 -0.04 3.15 3.07 2jr3A1 PHE 36 HB3 0.02 0.06 -0.25 -0.04 3.06 2.85 2jr3A1 PHE 36 HD2 0.01 -0.03 -0.36 -0.04 7.28 6.86 2jr3A1 PHE 36 HE2 0.01 0.03 -0.12 -0.04 7.38 7.25 2jr3A1 PHE 36 HZ 0.01 0.02 -0.07 -0.04 7.32 7.23 2jr3A1 GLY 37 H 0.15 0.32 0.29 -0.55 8.43 8.64 2jr3A1 GLY 37 HA2 0.02 0.19 1.03 -0.51 4.01 4.74 2jr3A1 GLY 37 HA3 0.20 -0.02 0.33 -0.51 4.01 4.01 2jr3A1 CYS 38 H -0.03 0.79 0.37 -0.55 8.50 9.08 2jr3A1 CYS 38 HA 0.19 0.08 0.72 -0.75 4.58 4.82 2jr3A1 CYS 38 HB2 0.31 -0.10 -0.06 -0.04 2.97 3.08 2jr3A1 CYS 38 HB3 0.13 0.07 -0.25 -0.04 2.97 2.88 2jr3A1 CYS 39 H 0.28 0.19 0.15 -0.55 8.50 8.57 2jr3A1 CYS 39 HA 0.75 0.13 0.96 -0.75 4.58 5.67 2jr3A1 CYS 39 HB2 0.21 -0.04 -0.03 -0.04 2.97 3.07 2jr3A1 CYS 39 HB3 0.17 0.15 -0.10 -0.04 2.97 3.16 2jr3A1 ARG 40 H 0.19 0.11 0.09 -0.55 8.46 8.30 2jr3A1 ARG 40 HA -0.61 0.03 0.31 -0.75 4.34 3.31 2jr3A1 ARG 40 HB2 -0.13 0.01 0.14 -0.04 1.90 1.88 2jr3A1 ARG 40 HB3 -0.32 0.08 -0.03 -0.04 1.80 1.49 2jr3A1 ARG 40 HG2 -0.45 -0.10 0.06 -0.04 1.67 1.13 2jr3A1 ARG 40 HG3 -0.20 0.05 0.01 -0.04 1.67 1.49 2jr3A1 ARG 40 HD2 -1.55 -0.04 -0.08 -0.04 3.22 1.50 2jr3A1 ARG 40 HD3 -1.20 0.02 -0.04 -0.04 3.22 1.96 2jr3A1 ILE 41 H -0.15 0.43 0.40 -0.55 8.25 8.38 2jr3A1 ILE 41 HA -0.02 0.11 0.71 -0.75 4.18 4.22 2jr3A1 ILE 41 HB -0.03 0.07 0.19 -0.04 1.89 2.09 2jr3A1 ILE 41 HG12 0.05 -0.01 0.00 -0.04 1.49 1.49 2jr3A1 ILE 41 HG13 0.07 0.16 0.22 -0.04 1.21 1.62 2jr3A1 ILE 41 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2jr3A1 ILE 41 HD13 0.06 -0.01 0.07 -0.04 0.88 0.96 2jr3A1 GLY 42 H -0.12 0.31 0.14 -0.55 8.43 8.21 2jr3A1 GLY 42 HA2 -0.07 0.24 0.56 -0.51 4.01 4.23 2jr3A1 GLY 42 HA3 -0.06 0.07 0.15 -0.51 4.01 3.66