============================================================================= 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 8.157 -2.028 3.549 -99.200 -91.000 TRP6 24 1.020 9.332 -3.980 2.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA14 ASN 8 H 0.00 0.72 -0.23 -0.55 8.53 8.48 1jjzA14 ASN 8 HA 0.01 0.07 -0.02 -0.75 4.76 4.06 1jjzA14 ASN 8 HB2 0.00 0.21 -0.03 -0.04 2.88 3.03 1jjzA14 ASN 8 HB3 0.01 0.00 0.09 -0.04 2.79 2.85 1jjzA14 ASN 8 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1jjzA14 ASN 8 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1jjzA14 GLY 9 H 0.01 -0.09 -0.16 -0.55 8.43 7.64 1jjzA14 GLY 9 HA2 0.01 0.10 0.30 -0.51 4.01 3.92 1jjzA14 GLY 9 HA3 0.01 0.18 0.52 -0.51 4.01 4.20 1jjzA14 LEU 10 H 0.00 0.18 0.04 -0.55 8.37 8.05 1jjzA14 LEU 10 HA 0.00 0.21 0.47 -0.75 4.35 4.28 1jjzA14 LEU 10 HB2 0.00 0.00 0.16 -0.04 1.64 1.76 1jjzA14 LEU 10 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1jjzA14 LEU 10 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1jjzA14 LEU 10 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1jjzA14 LEU 10 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 1jjzA14 PRO 11 HA -0.01 0.05 0.62 -0.51 4.44 4.60 1jjzA14 PRO 11 HB2 -0.01 -0.01 0.20 -0.04 2.28 2.43 1jjzA14 PRO 11 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 1jjzA14 PRO 11 HG2 0.00 0.01 0.15 -0.04 2.03 2.15 1jjzA14 PRO 11 HG3 0.01 0.08 0.14 -0.04 2.03 2.21 1jjzA14 PRO 11 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1jjzA14 PRO 11 HD3 0.00 0.32 0.36 -0.04 3.65 4.29 1jjzA14 VAL 12 H -0.01 0.27 0.23 -0.55 8.24 8.18 1jjzA14 VAL 12 HA -0.01 0.16 0.57 -0.75 4.13 4.09 1jjzA14 VAL 12 HB -0.01 0.03 0.10 -0.04 2.12 2.21 1jjzA14 VAL 12 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.63 1jjzA14 VAL 12 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1jjzA14 CYS 13 H -0.02 0.10 0.04 -0.55 8.50 8.07 1jjzA14 CYS 13 HA -0.01 0.18 0.39 -0.75 4.58 4.38 1jjzA14 CYS 13 HB2 -0.02 0.07 -0.20 -0.04 2.97 2.77 1jjzA14 CYS 13 HB3 -0.03 -0.12 -0.04 -0.04 2.97 2.74 1jjzA14 GLY 14 H -0.03 0.07 -0.08 -0.55 8.43 7.84 1jjzA14 GLY 14 HA2 -0.03 0.01 0.20 -0.51 4.01 3.68 1jjzA14 GLY 14 HA3 -0.02 0.25 0.66 -0.51 4.01 4.38 1jjzA14 GLU 15 H -0.04 0.01 -0.14 -0.55 8.60 7.89 1jjzA14 GLU 15 HA -0.05 0.24 1.01 -0.75 4.29 4.73 1jjzA14 GLU 15 HB2 -0.04 -0.13 -0.01 -0.04 2.09 1.87 1jjzA14 GLU 15 HB3 -0.04 0.22 0.11 -0.04 1.99 2.24 1jjzA14 GLU 15 HG2 -0.02 0.04 -0.13 -0.04 2.34 2.19 1jjzA14 GLU 15 HG3 -0.03 0.11 -0.27 -0.04 2.34 2.11 1jjzA14 THR 16 H -0.09 0.20 0.19 -0.55 8.28 8.03 1jjzA14 THR 16 HA -0.17 0.00 0.94 -0.75 4.39 4.41 1jjzA14 THR 16 HB -0.19 -0.03 0.05 -0.04 4.32 4.12 1jjzA14 THR 16 HG23 -0.32 -0.01 -0.00 -0.04 1.22 0.85 1jjzA14 CYS 17 H -0.43 0.60 0.11 -0.55 8.50 8.22 1jjzA14 CYS 17 HA -0.10 0.20 0.50 -0.75 4.58 4.43 1jjzA14 CYS 17 HB2 0.02 -0.13 -0.11 -0.04 2.97 2.71 1jjzA14 CYS 17 HB3 -0.05 0.07 -0.26 -0.04 2.97 2.69 1jjzA14 VAL 18 H -0.17 0.22 0.05 -0.55 8.24 7.78 1jjzA14 VAL 18 HA -0.24 0.19 0.61 -0.75 4.13 3.93 1jjzA14 VAL 18 HB 0.02 0.03 0.03 -0.04 2.12 2.16 1jjzA14 VAL 18 HG13 0.26 0.02 0.06 -0.04 0.97 1.27 1jjzA14 VAL 18 HG23 -0.32 0.01 0.03 -0.04 0.95 0.63 1jjzA14 GLY 19 H 0.07 -0.03 -0.09 -0.55 8.43 7.83 1jjzA14 GLY 19 HA2 0.15 0.23 0.63 -0.51 4.01 4.51 1jjzA14 GLY 19 HA3 0.08 0.04 0.25 -0.51 4.01 3.87 1jjzA14 GLY 20 H 0.17 -0.10 -0.48 -0.55 8.43 7.47 1jjzA14 GLY 20 HA2 0.22 0.08 0.15 -0.51 4.01 3.95 1jjzA14 GLY 20 HA3 0.12 0.25 0.68 -0.51 4.01 4.56 1jjzA14 THR 21 H 0.05 -0.07 -0.14 -0.55 8.28 7.57 1jjzA14 THR 21 HA 0.03 0.15 0.75 -0.75 4.39 4.57 1jjzA14 THR 21 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 1jjzA14 THR 21 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1jjzA14 CYS 22 H 0.01 0.18 0.03 -0.55 8.50 8.18 1jjzA14 CYS 22 HA -0.04 0.35 0.32 -0.75 4.58 4.45 1jjzA14 CYS 22 HB2 -0.02 0.06 -0.01 -0.04 2.97 2.95 1jjzA14 CYS 22 HB3 -0.02 -0.11 0.02 -0.04 2.97 2.81 1jjzA14 ASN 23 H -0.00 -0.02 -0.55 -0.55 8.53 7.41 1jjzA14 ASN 23 HA -0.00 -0.01 0.20 -0.75 4.76 4.19 1jjzA14 ASN 23 HB2 -0.01 0.10 -0.31 -0.04 2.88 2.62 1jjzA14 ASN 23 HB3 -0.01 0.08 0.26 -0.04 2.79 3.07 1jjzA14 ASN 23 HD21 -0.01 0.02 0.05 -0.04 7.03 7.05 1jjzA14 ASN 23 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 1jjzA14 THR 24 H -0.01 -0.08 -0.55 -0.55 8.28 7.10 1jjzA14 THR 24 HA -0.01 0.25 0.88 -0.75 4.39 4.76 1jjzA14 THR 24 HB -0.01 0.05 -0.17 -0.04 4.32 4.14 1jjzA14 THR 24 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.01 1jjzA14 PRO 25 HA 0.00 0.07 0.50 -0.51 4.44 4.50 1jjzA14 PRO 25 HB2 -0.00 0.04 0.04 -0.04 2.28 2.32 1jjzA14 PRO 25 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1jjzA14 PRO 25 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 1jjzA14 PRO 25 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 1jjzA14 PRO 25 HD2 -0.01 0.13 0.14 -0.04 3.68 3.90 1jjzA14 PRO 25 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1jjzA14 GLY 26 H 0.00 0.12 0.15 -0.55 8.43 8.15 1jjzA14 GLY 26 HA2 0.00 0.03 0.35 -0.51 4.01 3.87 1jjzA14 GLY 26 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 1jjzA14 CYS 27 H 0.00 0.06 -0.28 -0.55 8.50 7.73 1jjzA14 CYS 27 HA -0.00 0.27 0.96 -0.75 4.58 5.06 1jjzA14 CYS 27 HB2 -0.01 -0.03 -0.02 -0.04 2.97 2.87 1jjzA14 CYS 27 HB3 -0.00 0.29 -0.25 -0.04 2.97 2.97 1jjzA14 THR 28 H 0.00 0.34 0.20 -0.55 8.28 8.27 1jjzA14 THR 28 HA 0.02 0.24 0.85 -0.75 4.39 4.74 1jjzA14 THR 28 HB 0.01 -0.08 -0.13 -0.04 4.32 4.07 1jjzA14 THR 28 HG23 0.02 0.05 -0.16 -0.04 1.22 1.09 1jjzA14 CYS 29 H 0.02 0.18 -0.11 -0.55 8.50 8.04 1jjzA14 CYS 29 HA 0.02 -0.15 0.31 -0.75 4.58 4.00 1jjzA14 CYS 29 HB2 0.03 -0.15 0.04 -0.04 2.97 2.85 1jjzA14 CYS 29 HB3 0.06 0.13 0.06 -0.04 2.97 3.17 1jjzA14 SER 30 H 0.04 -0.01 0.13 -0.55 8.46 8.08 1jjzA14 SER 30 HA 0.09 0.20 0.96 -0.75 4.49 4.99 1jjzA14 SER 30 HB2 0.04 0.02 -0.01 -0.04 3.95 3.96 1jjzA14 SER 30 HB3 0.05 0.13 -0.01 -0.04 3.93 4.06 1jjzA14 TRP 31 H 0.09 -0.21 -0.27 -0.55 7.97 7.03 1jjzA14 TRP 31 HA 0.00 -0.12 0.06 -0.75 4.62 3.81 1jjzA14 TRP 31 HB2 0.00 -0.01 -0.51 -0.04 3.23 2.67 1jjzA14 TRP 31 HB3 0.00 0.09 0.03 -0.04 3.23 3.31 1jjzA14 TRP 31 HD1 0.00 -0.11 -0.06 -0.04 7.22 7.00 1jjzA14 TRP 31 HE1 0.00 -0.02 0.03 -0.04 10.20 10.16 1jjzA14 TRP 31 HE3 0.00 0.07 -0.08 -0.04 7.59 7.55 1jjzA14 TRP 31 HZ2 0.00 0.08 0.14 -0.04 7.44 7.62 1jjzA14 TRP 31 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.10 1jjzA14 TRP 31 HH2 0.00 -0.01 0.03 -0.04 7.19 7.17 1jjzA14 PRO 32 HA -1.10 0.10 0.33 -0.51 4.44 3.25 1jjzA14 PRO 32 HB2 -0.46 -0.01 -0.02 -0.04 2.28 1.75 1jjzA14 PRO 32 HB3 -0.43 0.06 0.09 -0.04 2.02 1.71 1jjzA14 PRO 32 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 1jjzA14 PRO 32 HG3 0.12 0.06 0.08 -0.04 2.03 2.25 1jjzA14 PRO 32 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 1jjzA14 PRO 32 HD3 0.20 0.18 0.30 -0.04 3.65 4.29 1jjzA14 VAL 33 H -0.08 0.36 -0.16 -0.55 8.24 7.81 1jjzA14 VAL 33 HA -0.20 0.03 1.02 -0.75 4.13 4.23 1jjzA14 VAL 33 HB -0.06 0.12 -0.03 -0.04 2.12 2.11 1jjzA14 VAL 33 HG13 -0.08 0.02 -0.13 -0.04 0.97 0.75 1jjzA14 VAL 33 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.65 1jjzA14 CYS 34 H -0.08 0.53 0.30 -0.55 8.50 8.70 1jjzA14 CYS 34 HA -0.01 -0.20 0.38 -0.75 4.58 4.00 1jjzA14 CYS 34 HB2 -0.01 -0.12 -0.04 -0.04 2.97 2.75 1jjzA14 CYS 34 HB3 -0.04 0.21 0.06 -0.04 2.97 3.16 1jjzA14 THR 35 H 0.00 0.09 -0.05 -0.55 8.28 7.77 1jjzA14 THR 35 HA -0.00 0.14 0.71 -0.75 4.39 4.49 1jjzA14 THR 35 HB 0.01 -0.27 -0.26 -0.04 4.32 3.75 1jjzA14 THR 35 HG23 0.01 0.06 -0.25 -0.04 1.22 1.00 1jjzA14 ARG 36 H 0.00 0.59 0.03 -0.55 8.46 8.53 1jjzA14 ARG 36 HA 0.00 0.28 0.76 -0.75 4.34 4.62 1jjzA14 ARG 36 HB2 -0.00 0.09 0.06 -0.04 1.90 2.01 1jjzA14 ARG 36 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.72 1jjzA14 ARG 36 HG2 -0.00 0.04 0.06 -0.04 1.67 1.73 1jjzA14 ARG 36 HG3 0.00 -0.25 0.17 -0.04 1.67 1.55 1jjzA14 ARG 36 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1jjzA14 ARG 36 HD3 0.00 0.05 0.03 -0.04 3.22 3.25