============================================================================= 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 14.681 1.989 -5.495 -99.200 -91.000 TRP6 13 1.020 13.409 0.192 -4.646 -99.200 -91.000 HIS 27 0.900 8.103 -2.939 -8.514 -99.200 -91.000 PHE 36 1.000 10.429 -2.618 -19.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr3A19 ASP 1 HA 0.01 -0.07 0.15 -0.75 4.63 3.97 2jr3A19 ASP 1 HB2 0.03 -0.04 0.01 -0.04 2.71 2.68 2jr3A19 ASP 1 HB3 0.04 0.01 0.13 -0.04 2.70 2.83 2jr3A19 ASP 2 H -0.01 0.08 0.06 -0.55 8.40 7.99 2jr3A19 ASP 2 HA -0.01 -0.05 0.41 -0.75 4.63 4.22 2jr3A19 ASP 2 HB2 0.01 0.08 -0.37 -0.04 2.71 2.39 2jr3A19 ASP 2 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 2jr3A19 THR 3 H -0.04 0.02 0.12 -0.55 8.28 7.84 2jr3A19 THR 3 HA 0.04 0.22 0.79 -0.75 4.39 4.68 2jr3A19 THR 3 HB -0.06 -0.02 0.02 -0.04 4.32 4.22 2jr3A19 THR 3 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.18 2jr3A19 PRO 4 HA 0.03 0.13 0.38 -0.51 4.44 4.47 2jr3A19 PRO 4 HB2 0.07 -0.02 0.04 -0.04 2.28 2.33 2jr3A19 PRO 4 HB3 0.06 0.07 0.10 -0.04 2.02 2.22 2jr3A19 PRO 4 HG2 0.19 -0.06 -0.06 -0.04 2.03 2.06 2jr3A19 PRO 4 HG3 0.13 0.06 0.04 -0.04 2.03 2.22 2jr3A19 PRO 4 HD2 0.15 0.07 0.18 -0.04 3.68 4.03 2jr3A19 PRO 4 HD3 0.10 0.23 0.19 -0.04 3.65 4.13 2jr3A19 SER 5 H 0.04 0.13 0.08 -0.55 8.46 8.16 2jr3A19 SER 5 HA 0.00 0.16 0.53 -0.75 4.49 4.43 2jr3A19 SER 5 HB2 0.03 -0.03 0.20 -0.04 3.95 4.11 2jr3A19 SER 5 HB3 0.02 0.04 0.18 -0.04 3.93 4.12 2jr3A19 SER 6 H 0.02 0.59 -0.22 -0.55 8.46 8.30 2jr3A19 SER 6 HA 0.11 0.22 0.73 -0.75 4.49 4.80 2jr3A19 SER 6 HB2 0.11 0.04 -0.06 -0.04 3.95 4.01 2jr3A19 SER 6 HB3 0.49 -0.19 0.09 -0.04 3.93 4.28 2jr3A19 ARG 7 H 0.19 0.08 0.07 -0.55 8.46 8.24 2jr3A19 ARG 7 HA -0.12 -0.02 0.36 -0.75 4.34 3.80 2jr3A19 ARG 7 HB2 -0.02 0.21 0.00 -0.04 1.90 2.05 2jr3A19 ARG 7 HB3 0.03 -0.05 -0.28 -0.04 1.80 1.46 2jr3A19 ARG 7 HG2 0.02 0.12 -0.29 -0.04 1.67 1.47 2jr3A19 ARG 7 HG3 -0.02 0.15 -0.14 -0.04 1.67 1.61 2jr3A19 ARG 7 HD2 -0.03 -0.16 -0.21 -0.04 3.22 2.78 2jr3A19 ARG 7 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 2jr3A19 CYS 8 H -0.07 0.63 0.20 -0.55 8.50 8.71 2jr3A19 CYS 8 HA 0.17 -0.16 0.33 -0.75 4.58 4.17 2jr3A19 CYS 8 HB2 0.00 0.03 0.06 -0.04 2.97 3.02 2jr3A19 CYS 8 HB3 0.06 0.33 -0.10 -0.04 2.97 3.21 2jr3A19 GLY 9 H 0.18 0.44 0.21 -0.55 8.43 8.72 2jr3A19 GLY 9 HA2 0.08 0.01 0.24 -0.51 4.01 3.82 2jr3A19 GLY 9 HA3 0.06 0.06 0.46 -0.51 4.01 4.07 2jr3A19 SER 10 H 0.16 0.14 0.04 -0.55 8.46 8.25 2jr3A19 SER 10 HA 0.05 0.22 0.88 -0.75 4.49 4.89 2jr3A19 SER 10 HB2 0.06 0.05 -0.25 -0.04 3.95 3.77 2jr3A19 SER 10 HB3 0.12 -0.12 0.02 -0.04 3.93 3.91 2jr3A19 GLY 11 H 0.16 -0.06 0.08 -0.55 8.43 8.06 2jr3A19 GLY 11 HA2 0.02 0.27 0.75 -0.51 4.01 4.54 2jr3A19 GLY 11 HA3 0.05 -0.07 0.38 -0.51 4.01 3.86 2jr3A19 GLY 12 H -0.26 0.12 0.16 -0.55 8.43 7.91 2jr3A19 GLY 12 HA2 -0.16 0.27 0.82 -0.51 4.01 4.42 2jr3A19 GLY 12 HA3 -0.41 0.01 0.34 -0.51 4.01 3.43 2jr3A19 TRP 13 H -0.08 -0.05 -0.00 -0.55 7.97 7.29 2jr3A19 TRP 13 HA 0.02 0.23 0.62 -0.75 4.62 4.73 2jr3A19 TRP 13 HB2 0.00 -0.02 -0.02 -0.04 3.23 3.16 2jr3A19 TRP 13 HB3 0.01 0.04 -0.11 -0.04 3.23 3.14 2jr3A19 TRP 13 HD1 -0.00 -0.01 -0.00 -0.04 7.22 7.16 2jr3A19 TRP 13 HE1 -0.00 0.05 -0.04 -0.04 10.20 10.16 2jr3A19 TRP 13 HE3 0.04 -0.02 -0.75 -0.04 7.59 6.82 2jr3A19 TRP 13 HZ2 0.00 0.08 -0.06 -0.04 7.44 7.42 2jr3A19 TRP 13 HZ3 0.06 -0.16 0.10 -0.04 7.13 7.09 2jr3A19 TRP 13 HH2 0.03 0.17 -0.07 -0.04 7.19 7.27 2jr3A19 GLY 14 H 0.20 0.15 0.17 -0.55 8.43 8.41 2jr3A19 GLY 14 HA2 0.08 0.13 0.30 -0.51 4.01 4.01 2jr3A19 GLY 14 HA3 0.10 0.03 0.34 -0.51 4.01 3.96 2jr3A19 PRO 15 HA 0.04 0.16 0.32 -0.51 4.44 4.45 2jr3A19 PRO 15 HB2 0.01 0.08 -0.02 -0.04 2.28 2.31 2jr3A19 PRO 15 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2jr3A19 PRO 15 HG2 0.03 -0.00 0.13 -0.04 2.03 2.15 2jr3A19 PRO 15 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2jr3A19 PRO 15 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 2jr3A19 PRO 15 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 2jr3A19 CYS 16 H 0.05 0.15 -0.07 -0.55 8.50 8.08 2jr3A19 CYS 16 HA 0.07 0.06 0.24 -0.75 4.58 4.20 2jr3A19 CYS 16 HB2 -0.02 -0.04 -0.37 -0.04 2.97 2.49 2jr3A19 CYS 16 HB3 -0.05 -0.03 -0.13 -0.04 2.97 2.72 2jr3A19 LEU 17 H 0.14 0.64 0.16 -0.55 8.37 8.76 2jr3A19 LEU 17 HA 0.13 0.22 0.96 -0.75 4.35 4.91 2jr3A19 LEU 17 HB2 0.10 -0.04 -0.04 -0.04 1.64 1.61 2jr3A19 LEU 17 HB3 0.13 0.04 0.10 -0.04 1.64 1.87 2jr3A19 LEU 17 HG 0.09 0.14 -0.20 -0.04 1.64 1.64 2jr3A19 LEU 17 HD13 0.07 0.01 -0.00 -0.04 0.93 0.96 2jr3A19 LEU 17 HD23 0.08 -0.03 -0.20 -0.04 0.89 0.70 2jr3A19 PRO 18 HA 0.09 0.13 0.61 -0.51 4.44 4.76 2jr3A19 PRO 18 HB2 0.03 -0.08 0.08 -0.04 2.28 2.27 2jr3A19 PRO 18 HB3 0.30 0.11 0.12 -0.04 2.02 2.51 2jr3A19 PRO 18 HG2 0.08 -0.01 0.14 -0.04 2.03 2.20 2jr3A19 PRO 18 HG3 0.14 0.10 0.10 -0.04 2.03 2.33 2jr3A19 PRO 18 HD2 0.12 0.10 0.24 -0.04 3.68 4.09 2jr3A19 PRO 18 HD3 0.19 0.21 0.18 -0.04 3.65 4.19 2jr3A19 ILE 19 H -0.14 0.45 0.41 -0.55 8.25 8.41 2jr3A19 ILE 19 HA -0.04 0.02 0.39 -0.75 4.18 3.79 2jr3A19 ILE 19 HB -0.11 0.08 0.06 -0.04 1.89 1.89 2jr3A19 ILE 19 HG12 0.07 -0.05 -0.02 -0.04 1.49 1.44 2jr3A19 ILE 19 HG13 -0.05 0.06 -0.02 -0.04 1.21 1.16 2jr3A19 ILE 19 HG23 -0.08 0.01 0.02 -0.04 0.93 0.83 2jr3A19 ILE 19 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 2jr3A19 VAL 20 H -0.10 0.04 -0.48 -0.55 8.24 7.15 2jr3A19 VAL 20 HA -0.05 0.09 0.36 -0.75 4.13 3.77 2jr3A19 VAL 20 HB -0.07 -0.02 0.08 -0.04 2.12 2.07 2jr3A19 VAL 20 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2jr3A19 VAL 20 HG23 -0.02 0.01 0.04 -0.04 0.95 0.93 2jr3A19 ASP 21 H -0.01 0.38 -0.42 -0.55 8.40 7.81 2jr3A19 ASP 21 HA -0.01 0.22 0.88 -0.75 4.63 4.96 2jr3A19 ASP 21 HB2 0.02 -0.05 -0.03 -0.04 2.71 2.60 2jr3A19 ASP 21 HB3 0.03 0.02 0.01 -0.04 2.70 2.71 2jr3A19 LEU 22 H -0.03 0.09 -0.24 -0.55 8.37 7.64 2jr3A19 LEU 22 HA -0.02 -0.10 0.28 -0.75 4.35 3.76 2jr3A19 LEU 22 HB2 -0.09 0.04 0.23 -0.04 1.64 1.78 2jr3A19 LEU 22 HB3 -0.12 0.11 -0.06 -0.04 1.64 1.52 2jr3A19 LEU 22 HG -0.18 -0.25 0.03 -0.04 1.64 1.20 2jr3A19 LEU 22 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.69 2jr3A19 LEU 22 HD23 -0.79 0.01 -0.09 -0.04 0.89 -0.02 2jr3A19 LEU 23 H -0.03 -0.22 0.21 -0.55 8.37 7.79 2jr3A19 LEU 23 HA -0.02 0.25 0.80 -0.75 4.35 4.62 2jr3A19 LEU 23 HB2 -0.00 0.16 -0.02 -0.04 1.64 1.74 2jr3A19 LEU 23 HB3 0.01 -0.09 0.03 -0.04 1.64 1.54 2jr3A19 LEU 23 HG -0.00 0.01 0.12 -0.04 1.64 1.73 2jr3A19 LEU 23 HD13 0.01 0.00 0.01 -0.04 0.93 0.90 2jr3A19 LEU 23 HD23 0.02 -0.03 -0.21 -0.04 0.89 0.62 2jr3A19 CYS 24 H -0.04 -0.23 0.17 -0.55 8.50 7.86 2jr3A19 CYS 24 HA 0.01 0.26 0.80 -0.75 4.58 4.91 2jr3A19 CYS 24 HB2 0.09 -0.05 -0.00 -0.04 2.97 2.97 2jr3A19 CYS 24 HB3 0.09 0.02 0.14 -0.04 2.97 3.18 2jr3A19 ILE 25 H 0.05 -0.02 0.20 -0.55 8.25 7.93 2jr3A19 ILE 25 HA -0.03 0.26 0.90 -0.75 4.18 4.55 2jr3A19 ILE 25 HB 0.03 -0.00 0.04 -0.04 1.89 1.92 2jr3A19 ILE 25 HG12 0.00 -0.10 -0.28 -0.04 1.49 1.07 2jr3A19 ILE 25 HG13 0.00 0.03 -0.07 -0.04 1.21 1.13 2jr3A19 ILE 25 HG23 0.01 0.02 0.00 -0.04 0.93 0.92 2jr3A19 ILE 25 HD13 -0.03 0.04 -0.18 -0.04 0.88 0.67 2jr3A19 VAL 26 H 0.10 -0.09 0.18 -0.55 8.24 7.87 2jr3A19 VAL 26 HA 0.09 0.40 0.65 -0.75 4.13 4.52 2jr3A19 VAL 26 HB 0.14 -0.09 0.08 -0.04 2.12 2.20 2jr3A19 VAL 26 HG13 0.09 0.04 0.06 -0.04 0.97 1.12 2jr3A19 VAL 26 HG23 0.06 0.00 0.03 -0.04 0.95 1.00 2jr3A19 HIS 27 H 0.28 -0.08 -0.71 -0.55 8.41 7.35 2jr3A19 HIS 27 HA 0.26 -0.03 0.34 -0.75 4.63 4.43 2jr3A19 HIS 27 HB2 0.09 0.19 0.07 -0.04 3.26 3.57 2jr3A19 HIS 27 HB3 0.09 -0.15 -0.08 -0.04 3.20 3.03 2jr3A19 HIS 27 HD2 -0.00 -0.10 -0.21 -0.04 6.97 6.61 2jr3A19 HIS 27 HE1 -0.05 0.04 -0.17 -0.04 7.75 7.53 2jr3A19 VAL 28 H -0.65 0.66 0.34 -0.55 8.24 8.04 2jr3A19 VAL 28 HA -0.71 0.25 0.91 -0.75 4.13 3.83 2jr3A19 VAL 28 HB -2.52 -0.03 0.04 -0.04 2.12 -0.43 2jr3A19 VAL 28 HG13 -0.67 -0.03 -0.16 -0.04 0.97 0.07 2jr3A19 VAL 28 HG23 -1.02 0.04 -0.15 -0.04 0.95 -0.23 2jr3A19 THR 29 H -0.44 0.25 0.05 -0.55 8.28 7.59 2jr3A19 THR 29 HA -0.22 0.15 0.93 -0.75 4.39 4.50 2jr3A19 THR 29 HB -0.10 0.04 0.17 -0.04 4.32 4.39 2jr3A19 THR 29 HG23 -0.12 0.03 -0.21 -0.04 1.22 0.87 2jr3A19 VAL 30 H -0.28 0.09 -0.08 -0.55 8.24 7.42 2jr3A19 VAL 30 HA -0.10 0.23 0.98 -0.75 4.13 4.49 2jr3A19 VAL 30 HB -0.15 -0.06 0.08 -0.04 2.12 1.95 2jr3A19 VAL 30 HG13 -0.06 0.01 0.05 -0.04 0.97 0.93 2jr3A19 VAL 30 HG23 -0.18 0.00 -0.11 -0.04 0.95 0.62 2jr3A19 GLY 31 H -0.05 0.22 0.18 -0.55 8.43 8.23 2jr3A19 GLY 31 HA2 -0.02 0.03 0.37 -0.51 4.01 3.88 2jr3A19 GLY 31 HA3 -0.02 0.15 0.58 -0.51 4.01 4.21 2jr3A19 CYS 32 H -0.03 -0.07 -0.72 -0.55 8.50 7.12 2jr3A19 CYS 32 HA -0.00 0.23 0.72 -0.75 4.58 4.77 2jr3A19 CYS 32 HB2 -0.00 -0.10 -0.11 -0.04 2.97 2.72 2jr3A19 CYS 32 HB3 0.08 0.10 0.10 -0.04 2.97 3.20 2jr3A19 SER 33 H 0.04 0.12 0.10 -0.55 8.46 8.17 2jr3A19 SER 33 HA 0.04 0.14 0.70 -0.75 4.49 4.62 2jr3A19 SER 33 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 2jr3A19 SER 33 HB3 -0.06 -0.00 0.06 -0.04 3.93 3.90 2jr3A19 GLY 34 H 0.07 0.14 0.14 -0.55 8.43 8.23 2jr3A19 GLY 34 HA2 0.04 0.02 0.39 -0.51 4.01 3.96 2jr3A19 GLY 34 HA3 0.05 0.04 0.38 -0.51 4.01 3.97 2jr3A19 GLY 35 H 0.02 0.16 0.25 -0.55 8.43 8.31 2jr3A19 GLY 35 HA2 -0.15 -0.01 0.34 -0.51 4.01 3.68 2jr3A19 GLY 35 HA3 -0.25 0.22 0.91 -0.51 4.01 4.38 2jr3A19 PHE 36 H 0.18 0.63 0.17 -0.55 8.34 8.77 2jr3A19 PHE 36 HA 0.03 -0.08 1.07 -0.75 4.62 4.88 2jr3A19 PHE 36 HB2 0.01 -0.04 0.04 -0.04 3.15 3.11 2jr3A19 PHE 36 HB3 0.02 0.03 -0.27 -0.04 3.06 2.80 2jr3A19 PHE 36 HD2 0.01 0.03 -0.34 -0.04 7.28 6.94 2jr3A19 PHE 36 HE2 0.01 0.03 -0.09 -0.04 7.38 7.28 2jr3A19 PHE 36 HZ 0.01 0.01 -0.06 -0.04 7.32 7.23 2jr3A19 GLY 37 H 0.15 0.32 0.28 -0.55 8.43 8.63 2jr3A19 GLY 37 HA2 0.03 0.18 1.00 -0.51 4.01 4.72 2jr3A19 GLY 37 HA3 0.20 -0.01 0.30 -0.51 4.01 3.99 2jr3A19 CYS 38 H -0.02 0.79 0.36 -0.55 8.50 9.08 2jr3A19 CYS 38 HA 0.20 0.09 0.77 -0.75 4.58 4.89 2jr3A19 CYS 38 HB2 0.14 -0.04 -0.02 -0.04 2.97 3.00 2jr3A19 CYS 38 HB3 0.26 -0.11 -0.03 -0.04 2.97 3.05 2jr3A19 CYS 39 H 0.29 0.19 0.15 -0.55 8.50 8.57 2jr3A19 CYS 39 HA 0.75 0.14 0.95 -0.75 4.58 5.67 2jr3A19 CYS 39 HB2 0.21 -0.03 -0.04 -0.04 2.97 3.07 2jr3A19 CYS 39 HB3 0.17 0.14 -0.10 -0.04 2.97 3.14 2jr3A19 ARG 40 H 0.18 0.13 0.09 -0.55 8.46 8.31 2jr3A19 ARG 40 HA -0.60 0.00 0.34 -0.75 4.34 3.33 2jr3A19 ARG 40 HB2 -0.13 0.04 0.15 -0.04 1.90 1.92 2jr3A19 ARG 40 HB3 -0.31 0.03 -0.02 -0.04 1.80 1.45 2jr3A19 ARG 40 HG2 -0.40 -0.09 0.04 -0.04 1.67 1.18 2jr3A19 ARG 40 HG3 -0.18 0.07 0.01 -0.04 1.67 1.53 2jr3A19 ARG 40 HD2 -1.59 -0.09 -0.09 -0.04 3.22 1.40 2jr3A19 ARG 40 HD3 -1.09 0.06 -0.05 -0.04 3.22 2.09 2jr3A19 ILE 41 H -0.15 0.41 0.39 -0.55 8.25 8.35 2jr3A19 ILE 41 HA -0.02 0.17 0.78 -0.75 4.18 4.35 2jr3A19 ILE 41 HB -0.02 0.05 0.17 -0.04 1.89 2.04 2jr3A19 ILE 41 HG12 0.04 0.01 -0.01 -0.04 1.49 1.49 2jr3A19 ILE 41 HG13 0.06 0.15 -0.04 -0.04 1.21 1.34 2jr3A19 ILE 41 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.84 2jr3A19 ILE 41 HD13 0.07 -0.04 0.09 -0.04 0.88 0.96 2jr3A19 GLY 42 H -0.13 0.21 0.15 -0.55 8.43 8.11 2jr3A19 GLY 42 HA2 -0.06 0.22 0.54 -0.51 4.01 4.21 2jr3A19 GLY 42 HA3 -0.08 0.06 0.21 -0.51 4.01 3.68