============================================================================= 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 8.319 -2.104 3.236 -99.200 -91.000 TRP6 24 1.020 9.416 -4.067 2.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA12 ASN 8 H 0.00 0.41 -0.55 -0.55 8.53 7.85 1jjzA12 ASN 8 HA 0.01 0.02 -0.02 -0.75 4.76 4.02 1jjzA12 ASN 8 HB2 0.01 0.02 0.10 -0.04 2.88 2.97 1jjzA12 ASN 8 HB3 0.01 0.01 -0.03 -0.04 2.79 2.74 1jjzA12 ASN 8 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1jjzA12 ASN 8 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.67 1jjzA12 GLY 9 H 0.00 -0.28 0.05 -0.55 8.43 7.66 1jjzA12 GLY 9 HA2 0.00 0.27 0.86 -0.51 4.01 4.63 1jjzA12 GLY 9 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1jjzA12 LEU 10 H 0.00 0.05 0.28 -0.55 8.37 8.15 1jjzA12 LEU 10 HA 0.00 0.32 0.83 -0.75 4.35 4.75 1jjzA12 LEU 10 HB2 -0.00 -0.05 -0.00 -0.04 1.64 1.55 1jjzA12 LEU 10 HB3 0.00 0.07 0.00 -0.04 1.64 1.67 1jjzA12 LEU 10 HG 0.00 0.12 -0.28 -0.04 1.64 1.44 1jjzA12 LEU 10 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 1jjzA12 LEU 10 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 1jjzA12 PRO 11 HA -0.01 0.17 0.53 -0.51 4.44 4.62 1jjzA12 PRO 11 HB2 -0.01 0.02 0.22 -0.04 2.28 2.47 1jjzA12 PRO 11 HB3 0.00 0.10 0.05 -0.04 2.02 2.13 1jjzA12 PRO 11 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1jjzA12 PRO 11 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1jjzA12 PRO 11 HD2 0.00 0.12 0.12 -0.04 3.68 3.88 1jjzA12 PRO 11 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 1jjzA12 VAL 12 H -0.01 0.51 -0.10 -0.55 8.24 8.09 1jjzA12 VAL 12 HA -0.01 0.24 0.85 -0.75 4.13 4.45 1jjzA12 VAL 12 HB -0.01 0.05 0.09 -0.04 2.12 2.21 1jjzA12 VAL 12 HG13 -0.01 0.04 -0.28 -0.04 0.97 0.68 1jjzA12 VAL 12 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 1jjzA12 CYS 13 H -0.01 0.20 0.09 -0.55 8.50 8.22 1jjzA12 CYS 13 HA -0.01 0.09 0.21 -0.75 4.58 4.12 1jjzA12 CYS 13 HB2 -0.01 -0.08 -0.38 -0.04 2.97 2.45 1jjzA12 CYS 13 HB3 -0.02 0.23 -0.35 -0.04 2.97 2.79 1jjzA12 GLY 14 H -0.03 0.08 -0.47 -0.55 8.43 7.46 1jjzA12 GLY 14 HA2 -0.03 0.02 0.19 -0.51 4.01 3.68 1jjzA12 GLY 14 HA3 -0.02 0.21 0.64 -0.51 4.01 4.33 1jjzA12 GLU 15 H -0.04 0.00 -0.25 -0.55 8.60 7.77 1jjzA12 GLU 15 HA -0.05 0.29 0.90 -0.75 4.29 4.68 1jjzA12 GLU 15 HB2 -0.03 0.11 -0.22 -0.04 2.09 1.91 1jjzA12 GLU 15 HB3 -0.04 -0.09 -0.04 -0.04 1.99 1.77 1jjzA12 GLU 15 HG2 -0.03 -0.01 -0.10 -0.04 2.34 2.16 1jjzA12 GLU 15 HG3 -0.05 -0.15 0.19 -0.04 2.34 2.29 1jjzA12 THR 16 H -0.08 0.22 0.22 -0.55 8.28 8.09 1jjzA12 THR 16 HA -0.17 0.06 1.06 -0.75 4.39 4.58 1jjzA12 THR 16 HB -0.18 -0.03 0.05 -0.04 4.32 4.11 1jjzA12 THR 16 HG23 -0.33 0.00 0.01 -0.04 1.22 0.86 1jjzA12 CYS 17 H -0.43 0.60 0.11 -0.55 8.50 8.23 1jjzA12 CYS 17 HA -0.10 0.18 0.57 -0.75 4.58 4.48 1jjzA12 CYS 17 HB2 0.03 -0.09 -0.08 -0.04 2.97 2.79 1jjzA12 CYS 17 HB3 -0.04 0.08 -0.27 -0.04 2.97 2.69 1jjzA12 VAL 18 H -0.18 0.20 0.09 -0.55 8.24 7.81 1jjzA12 VAL 18 HA -0.25 0.19 0.62 -0.75 4.13 3.94 1jjzA12 VAL 18 HB 0.02 0.04 0.04 -0.04 2.12 2.17 1jjzA12 VAL 18 HG13 0.24 0.03 0.07 -0.04 0.97 1.26 1jjzA12 VAL 18 HG23 -0.33 0.01 0.05 -0.04 0.95 0.64 1jjzA12 GLY 19 H 0.07 -0.02 -0.09 -0.55 8.43 7.84 1jjzA12 GLY 19 HA2 0.14 0.21 0.59 -0.51 4.01 4.45 1jjzA12 GLY 19 HA3 0.08 0.04 0.25 -0.51 4.01 3.88 1jjzA12 GLY 20 H 0.21 -0.05 -0.57 -0.55 8.43 7.46 1jjzA12 GLY 20 HA2 0.25 0.07 0.15 -0.51 4.01 3.96 1jjzA12 GLY 20 HA3 0.14 0.21 0.57 -0.51 4.01 4.42 1jjzA12 THR 21 H 0.06 -0.09 -0.17 -0.55 8.28 7.53 1jjzA12 THR 21 HA 0.04 0.14 0.67 -0.75 4.39 4.48 1jjzA12 THR 21 HB 0.04 0.12 -0.35 -0.04 4.32 4.08 1jjzA12 THR 21 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 1jjzA12 CYS 22 H 0.02 0.14 0.04 -0.55 8.50 8.15 1jjzA12 CYS 22 HA -0.02 0.08 0.42 -0.75 4.58 4.30 1jjzA12 CYS 22 HB2 0.00 -0.10 0.12 -0.04 2.97 2.95 1jjzA12 CYS 22 HB3 -0.00 0.29 0.09 -0.04 2.97 3.30 1jjzA12 ASN 23 H -0.03 0.20 0.31 -0.55 8.53 8.46 1jjzA12 ASN 23 HA -0.01 0.16 0.50 -0.75 4.76 4.65 1jjzA12 ASN 23 HB2 -0.03 -0.06 0.23 -0.04 2.88 2.98 1jjzA12 ASN 23 HB3 -0.02 0.02 0.09 -0.04 2.79 2.84 1jjzA12 ASN 23 HD21 -0.03 -0.06 0.08 -0.04 7.03 6.98 1jjzA12 ASN 23 HD22 -0.02 -0.00 0.05 -0.04 7.74 7.73 1jjzA12 THR 24 H -0.01 -0.05 -0.50 -0.55 8.28 7.17 1jjzA12 THR 24 HA -0.01 0.24 0.84 -0.75 4.39 4.70 1jjzA12 THR 24 HB -0.02 -0.05 -0.20 -0.04 4.32 4.02 1jjzA12 THR 24 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.01 1jjzA12 PRO 25 HA -0.00 0.10 0.49 -0.51 4.44 4.51 1jjzA12 PRO 25 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 1jjzA12 PRO 25 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1jjzA12 PRO 25 HG2 -0.00 0.05 0.00 -0.04 2.03 2.04 1jjzA12 PRO 25 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 1jjzA12 PRO 25 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 1jjzA12 PRO 25 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 1jjzA12 GLY 26 H 0.00 0.12 0.15 -0.55 8.43 8.15 1jjzA12 GLY 26 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 1jjzA12 GLY 26 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1jjzA12 CYS 27 H 0.00 -0.01 -0.40 -0.55 8.50 7.54 1jjzA12 CYS 27 HA -0.00 0.28 1.00 -0.75 4.58 5.10 1jjzA12 CYS 27 HB2 -0.01 -0.07 0.01 -0.04 2.97 2.86 1jjzA12 CYS 27 HB3 -0.01 0.33 -0.22 -0.04 2.97 3.03 1jjzA12 THR 28 H 0.00 0.30 0.19 -0.55 8.28 8.23 1jjzA12 THR 28 HA 0.01 0.26 0.78 -0.75 4.39 4.69 1jjzA12 THR 28 HB 0.01 -0.35 -0.22 -0.04 4.32 3.72 1jjzA12 THR 28 HG23 0.02 0.05 -0.08 -0.04 1.22 1.17 1jjzA12 CYS 29 H 0.02 0.20 -0.07 -0.55 8.50 8.09 1jjzA12 CYS 29 HA 0.01 -0.17 0.31 -0.75 4.58 3.97 1jjzA12 CYS 29 HB2 0.02 -0.10 0.04 -0.04 2.97 2.89 1jjzA12 CYS 29 HB3 0.05 0.12 0.05 -0.04 2.97 3.15 1jjzA12 SER 30 H 0.04 -0.02 0.08 -0.55 8.46 8.02 1jjzA12 SER 30 HA 0.09 0.21 0.94 -0.75 4.49 4.98 1jjzA12 SER 30 HB2 0.05 0.04 0.05 -0.04 3.95 4.04 1jjzA12 SER 30 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 1jjzA12 TRP 31 H 0.08 -0.24 -0.29 -0.55 7.97 6.98 1jjzA12 TRP 31 HA 0.00 -0.10 0.08 -0.75 4.62 3.84 1jjzA12 TRP 31 HB2 0.00 -0.01 -0.49 -0.04 3.23 2.68 1jjzA12 TRP 31 HB3 0.00 0.10 0.03 -0.04 3.23 3.32 1jjzA12 TRP 31 HD1 0.00 -0.11 -0.04 -0.04 7.22 7.03 1jjzA12 TRP 31 HE1 0.00 -0.03 0.06 -0.04 10.20 10.19 1jjzA12 TRP 31 HE3 0.00 0.08 -0.08 -0.04 7.59 7.54 1jjzA12 TRP 31 HZ2 0.00 0.08 0.15 -0.04 7.44 7.63 1jjzA12 TRP 31 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 1jjzA12 TRP 31 HH2 0.00 -0.01 0.04 -0.04 7.19 7.18 1jjzA12 PRO 32 HA -1.10 0.09 0.34 -0.51 4.44 3.26 1jjzA12 PRO 32 HB2 -0.45 -0.01 -0.01 -0.04 2.28 1.77 1jjzA12 PRO 32 HB3 -0.43 0.07 0.10 -0.04 2.02 1.71 1jjzA12 PRO 32 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 1jjzA12 PRO 32 HG3 0.13 0.07 0.09 -0.04 2.03 2.27 1jjzA12 PRO 32 HD2 0.06 0.07 0.24 -0.04 3.68 4.01 1jjzA12 PRO 32 HD3 0.21 0.18 0.30 -0.04 3.65 4.31 1jjzA12 VAL 33 H -0.08 0.35 -0.11 -0.55 8.24 7.86 1jjzA12 VAL 33 HA -0.19 0.03 1.08 -0.75 4.13 4.29 1jjzA12 VAL 33 HB -0.06 0.13 -0.00 -0.04 2.12 2.14 1jjzA12 VAL 33 HG13 -0.10 -0.01 -0.04 -0.04 0.97 0.77 1jjzA12 VAL 33 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.85 1jjzA12 CYS 34 H -0.08 0.31 0.10 -0.55 8.50 8.28 1jjzA12 CYS 34 HA -0.01 -0.11 0.46 -0.75 4.58 4.17 1jjzA12 CYS 34 HB2 -0.01 -0.10 -0.22 -0.04 2.97 2.60 1jjzA12 CYS 34 HB3 -0.04 -0.03 -0.10 -0.04 2.97 2.76 1jjzA12 THR 35 H 0.00 0.13 -0.04 -0.55 8.28 7.82 1jjzA12 THR 35 HA -0.01 0.04 0.90 -0.75 4.39 4.57 1jjzA12 THR 35 HB 0.00 -0.13 -0.11 -0.04 4.32 4.04 1jjzA12 THR 35 HG23 0.01 0.08 -0.57 -0.04 1.22 0.70 1jjzA12 ARG 36 H -0.00 0.20 0.21 -0.55 8.46 8.31 1jjzA12 ARG 36 HA -0.00 0.38 0.86 -0.75 4.34 4.83 1jjzA12 ARG 36 HB2 -0.00 0.15 0.07 -0.04 1.90 2.08 1jjzA12 ARG 36 HB3 -0.00 0.04 -0.03 -0.04 1.80 1.77 1jjzA12 ARG 36 HG2 -0.00 0.02 0.07 -0.04 1.67 1.71 1jjzA12 ARG 36 HG3 0.00 -0.28 0.20 -0.04 1.67 1.55 1jjzA12 ARG 36 HD2 0.00 0.03 -0.01 -0.04 3.22 3.19 1jjzA12 ARG 36 HD3 -0.00 0.09 0.00 -0.04 3.22 3.27