============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 24 1.040 8.140 -2.045 3.536 -99.200 -91.000 TRP6 24 1.020 9.309 -4.006 2.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA9 ASN 8 H 0.01 0.66 -0.22 -0.55 8.53 8.43 1jjzA9 ASN 8 HA 0.01 0.06 -0.01 -0.75 4.76 4.07 1jjzA9 ASN 8 HB2 0.00 0.04 0.00 -0.04 2.88 2.89 1jjzA9 ASN 8 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 1jjzA9 ASN 8 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 1jjzA9 ASN 8 HD22 0.01 0.02 -0.04 -0.04 7.74 7.68 1jjzA9 GLY 9 H 0.01 -0.10 -0.20 -0.55 8.43 7.59 1jjzA9 GLY 9 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 1jjzA9 GLY 9 HA3 0.01 0.19 0.62 -0.51 4.01 4.32 1jjzA9 LEU 10 H 0.00 0.38 -0.00 -0.55 8.37 8.20 1jjzA9 LEU 10 HA 0.00 0.16 0.41 -0.75 4.35 4.17 1jjzA9 LEU 10 HB2 0.00 0.16 0.16 -0.04 1.64 1.92 1jjzA9 LEU 10 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.57 1jjzA9 LEU 10 HG 0.00 0.02 0.02 -0.04 1.64 1.64 1jjzA9 LEU 10 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1jjzA9 LEU 10 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1jjzA9 PRO 11 HA -0.01 0.11 0.61 -0.51 4.44 4.64 1jjzA9 PRO 11 HB2 -0.01 -0.02 0.25 -0.04 2.28 2.46 1jjzA9 PRO 11 HB3 -0.00 0.09 0.15 -0.04 2.02 2.21 1jjzA9 PRO 11 HG2 0.00 0.00 0.13 -0.04 2.03 2.12 1jjzA9 PRO 11 HG3 0.00 0.07 0.13 -0.04 2.03 2.19 1jjzA9 PRO 11 HD2 0.00 0.04 0.15 -0.04 3.68 3.83 1jjzA9 PRO 11 HD3 0.00 0.25 0.25 -0.04 3.65 4.12 1jjzA9 VAL 12 H -0.01 0.51 0.06 -0.55 8.24 8.26 1jjzA9 VAL 12 HA -0.01 0.20 0.72 -0.75 4.13 4.28 1jjzA9 VAL 12 HB -0.01 0.03 0.10 -0.04 2.12 2.19 1jjzA9 VAL 12 HG13 -0.01 0.03 -0.25 -0.04 0.97 0.70 1jjzA9 VAL 12 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 1jjzA9 CYS 13 H -0.02 0.13 0.00 -0.55 8.50 8.07 1jjzA9 CYS 13 HA -0.01 0.16 0.37 -0.75 4.58 4.34 1jjzA9 CYS 13 HB2 -0.02 0.06 -0.25 -0.04 2.97 2.73 1jjzA9 CYS 13 HB3 -0.03 -0.13 -0.05 -0.04 2.97 2.72 1jjzA9 GLY 14 H -0.03 0.09 -0.15 -0.55 8.43 7.79 1jjzA9 GLY 14 HA2 -0.03 0.02 0.20 -0.51 4.01 3.68 1jjzA9 GLY 14 HA3 -0.02 0.22 0.54 -0.51 4.01 4.24 1jjzA9 GLU 15 H -0.04 0.00 -0.33 -0.55 8.60 7.69 1jjzA9 GLU 15 HA -0.05 0.24 1.02 -0.75 4.29 4.74 1jjzA9 GLU 15 HB2 -0.04 -0.14 -0.02 -0.04 2.09 1.86 1jjzA9 GLU 15 HB3 -0.04 0.21 0.10 -0.04 1.99 2.23 1jjzA9 GLU 15 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.21 1jjzA9 GLU 15 HG3 -0.03 0.09 -0.35 -0.04 2.34 2.01 1jjzA9 THR 16 H -0.09 0.21 0.19 -0.55 8.28 8.04 1jjzA9 THR 16 HA -0.17 0.01 0.96 -0.75 4.39 4.43 1jjzA9 THR 16 HB -0.19 -0.03 0.05 -0.04 4.32 4.11 1jjzA9 THR 16 HG23 -0.32 -0.01 0.00 -0.04 1.22 0.85 1jjzA9 CYS 17 H -0.43 0.59 0.10 -0.55 8.50 8.21 1jjzA9 CYS 17 HA -0.10 0.20 0.50 -0.75 4.58 4.43 1jjzA9 CYS 17 HB2 0.02 -0.14 -0.09 -0.04 2.97 2.73 1jjzA9 CYS 17 HB3 -0.05 0.07 -0.26 -0.04 2.97 2.70 1jjzA9 VAL 18 H -0.17 0.22 0.05 -0.55 8.24 7.79 1jjzA9 VAL 18 HA -0.22 0.18 0.60 -0.75 4.13 3.93 1jjzA9 VAL 18 HB 0.02 0.03 0.03 -0.04 2.12 2.16 1jjzA9 VAL 18 HG13 0.25 0.02 0.07 -0.04 0.97 1.27 1jjzA9 VAL 18 HG23 -0.31 0.00 0.04 -0.04 0.95 0.64 1jjzA9 GLY 19 H 0.07 -0.04 -0.13 -0.55 8.43 7.79 1jjzA9 GLY 19 HA2 0.15 0.24 0.66 -0.51 4.01 4.55 1jjzA9 GLY 19 HA3 0.08 0.04 0.24 -0.51 4.01 3.86 1jjzA9 GLY 20 H 0.18 -0.07 -0.50 -0.55 8.43 7.49 1jjzA9 GLY 20 HA2 0.22 0.08 0.16 -0.51 4.01 3.96 1jjzA9 GLY 20 HA3 0.12 0.24 0.65 -0.51 4.01 4.51 1jjzA9 THR 21 H 0.05 -0.07 -0.16 -0.55 8.28 7.55 1jjzA9 THR 21 HA 0.03 0.15 0.74 -0.75 4.39 4.55 1jjzA9 THR 21 HB 0.03 0.14 -0.31 -0.04 4.32 4.14 1jjzA9 THR 21 HG23 0.02 -0.01 0.00 -0.04 1.22 1.19 1jjzA9 CYS 22 H 0.01 0.18 0.03 -0.55 8.50 8.17 1jjzA9 CYS 22 HA -0.04 0.35 0.32 -0.75 4.58 4.45 1jjzA9 CYS 22 HB2 -0.02 0.06 -0.01 -0.04 2.97 2.95 1jjzA9 CYS 22 HB3 -0.02 -0.11 0.01 -0.04 2.97 2.81 1jjzA9 ASN 23 H -0.00 -0.01 -0.55 -0.55 8.53 7.42 1jjzA9 ASN 23 HA -0.00 -0.02 0.20 -0.75 4.76 4.19 1jjzA9 ASN 23 HB2 -0.01 0.10 -0.31 -0.04 2.88 2.62 1jjzA9 ASN 23 HB3 -0.01 0.08 0.26 -0.04 2.79 3.07 1jjzA9 ASN 23 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1jjzA9 ASN 23 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 1jjzA9 THR 24 H -0.01 -0.08 -0.58 -0.55 8.28 7.06 1jjzA9 THR 24 HA -0.01 0.25 0.88 -0.75 4.39 4.76 1jjzA9 THR 24 HB -0.01 0.05 -0.16 -0.04 4.32 4.16 1jjzA9 THR 24 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 1jjzA9 PRO 25 HA 0.00 0.07 0.50 -0.51 4.44 4.50 1jjzA9 PRO 25 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 1jjzA9 PRO 25 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1jjzA9 PRO 25 HG2 -0.00 0.06 0.01 -0.04 2.03 2.05 1jjzA9 PRO 25 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 1jjzA9 PRO 25 HD2 -0.01 0.12 0.15 -0.04 3.68 3.90 1jjzA9 PRO 25 HD3 -0.00 0.21 0.20 -0.04 3.65 4.01 1jjzA9 GLY 26 H 0.00 0.12 0.15 -0.55 8.43 8.15 1jjzA9 GLY 26 HA2 0.00 0.03 0.35 -0.51 4.01 3.87 1jjzA9 GLY 26 HA3 0.00 0.03 0.35 -0.51 4.01 3.89 1jjzA9 CYS 27 H 0.00 0.06 -0.28 -0.55 8.50 7.73 1jjzA9 CYS 27 HA -0.00 0.26 0.96 -0.75 4.58 5.04 1jjzA9 CYS 27 HB2 -0.01 -0.02 -0.03 -0.04 2.97 2.87 1jjzA9 CYS 27 HB3 -0.00 0.29 -0.26 -0.04 2.97 2.96 1jjzA9 THR 28 H 0.00 0.33 0.19 -0.55 8.28 8.25 1jjzA9 THR 28 HA 0.02 0.23 0.84 -0.75 4.39 4.73 1jjzA9 THR 28 HB 0.01 -0.06 -0.09 -0.04 4.32 4.14 1jjzA9 THR 28 HG23 0.02 0.05 -0.15 -0.04 1.22 1.10 1jjzA9 CYS 29 H 0.02 0.17 -0.10 -0.55 8.50 8.04 1jjzA9 CYS 29 HA 0.02 -0.15 0.30 -0.75 4.58 4.00 1jjzA9 CYS 29 HB2 0.04 -0.15 0.03 -0.04 2.97 2.85 1jjzA9 CYS 29 HB3 0.06 0.12 0.06 -0.04 2.97 3.17 1jjzA9 SER 30 H 0.05 -0.00 0.13 -0.55 8.46 8.09 1jjzA9 SER 30 HA 0.09 0.20 0.97 -0.75 4.49 5.00 1jjzA9 SER 30 HB2 0.06 -0.03 0.11 -0.04 3.95 4.05 1jjzA9 SER 30 HB3 0.04 0.02 0.01 -0.04 3.93 3.95 1jjzA9 TRP 31 H 0.09 -0.21 -0.27 -0.55 7.97 7.03 1jjzA9 TRP 31 HA 0.00 -0.13 0.06 -0.75 4.62 3.80 1jjzA9 TRP 31 HB2 0.00 -0.01 -0.51 -0.04 3.23 2.67 1jjzA9 TRP 31 HB3 0.00 0.09 0.03 -0.04 3.23 3.31 1jjzA9 TRP 31 HD1 0.00 -0.11 -0.06 -0.04 7.22 7.01 1jjzA9 TRP 31 HE1 0.00 -0.04 0.03 -0.04 10.20 10.16 1jjzA9 TRP 31 HE3 0.00 0.08 -0.08 -0.04 7.59 7.55 1jjzA9 TRP 31 HZ2 0.00 0.08 0.14 -0.04 7.44 7.63 1jjzA9 TRP 31 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.10 1jjzA9 TRP 31 HH2 0.00 -0.01 0.03 -0.04 7.19 7.17 1jjzA9 PRO 32 HA -1.12 0.09 0.32 -0.51 4.44 3.23 1jjzA9 PRO 32 HB2 -0.47 -0.01 -0.01 -0.04 2.28 1.75 1jjzA9 PRO 32 HB3 -0.45 0.06 0.09 -0.04 2.02 1.69 1jjzA9 PRO 32 HG2 -0.05 0.02 0.05 -0.04 2.03 2.02 1jjzA9 PRO 32 HG3 0.12 0.06 0.08 -0.04 2.03 2.25 1jjzA9 PRO 32 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 1jjzA9 PRO 32 HD3 0.20 0.18 0.30 -0.04 3.65 4.29 1jjzA9 VAL 33 H -0.08 0.36 -0.17 -0.55 8.24 7.81 1jjzA9 VAL 33 HA -0.20 0.03 1.02 -0.75 4.13 4.23 1jjzA9 VAL 33 HB -0.06 0.12 -0.02 -0.04 2.12 2.12 1jjzA9 VAL 33 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.71 1jjzA9 VAL 33 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 1jjzA9 CYS 34 H -0.08 0.58 0.30 -0.55 8.50 8.74 1jjzA9 CYS 34 HA -0.01 -0.21 0.37 -0.75 4.58 3.97 1jjzA9 CYS 34 HB2 -0.01 -0.13 -0.04 -0.04 2.97 2.75 1jjzA9 CYS 34 HB3 -0.04 0.20 0.03 -0.04 2.97 3.12 1jjzA9 THR 35 H 0.00 0.06 -0.05 -0.55 8.28 7.74 1jjzA9 THR 35 HA -0.00 0.21 0.67 -0.75 4.39 4.51 1jjzA9 THR 35 HB 0.01 -0.26 -0.17 -0.04 4.32 3.86 1jjzA9 THR 35 HG23 0.01 0.02 -0.28 -0.04 1.22 0.94 1jjzA9 ARG 36 H 0.00 0.58 -0.01 -0.55 8.46 8.48 1jjzA9 ARG 36 HA 0.00 0.27 0.80 -0.75 4.34 4.66 1jjzA9 ARG 36 HB2 -0.00 -0.00 -0.04 -0.04 1.90 1.82 1jjzA9 ARG 36 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.83 1jjzA9 ARG 36 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1jjzA9 ARG 36 HG3 -0.00 0.05 0.09 -0.04 1.67 1.77 1jjzA9 ARG 36 HD2 -0.00 0.15 0.04 -0.04 3.22 3.37 1jjzA9 ARG 36 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.09