============================================================================= 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 8.277 -2.245 3.466 -99.200 -91.000 TRP6 24 1.020 9.382 -4.215 2.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA10 ASN 8 H 0.00 0.63 -0.06 -0.55 8.53 8.55 1jjzA10 ASN 8 HA 0.01 0.05 0.03 -0.75 4.76 4.10 1jjzA10 ASN 8 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 1jjzA10 ASN 8 HB3 0.00 0.08 0.00 -0.04 2.79 2.83 1jjzA10 ASN 8 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1jjzA10 ASN 8 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1jjzA10 GLY 9 H 0.01 0.00 -0.11 -0.55 8.43 7.78 1jjzA10 GLY 9 HA2 0.01 0.05 0.29 -0.51 4.01 3.86 1jjzA10 GLY 9 HA3 0.01 0.24 0.80 -0.51 4.01 4.55 1jjzA10 LEU 10 H 0.00 0.29 -0.14 -0.55 8.37 7.97 1jjzA10 LEU 10 HA 0.00 0.17 0.42 -0.75 4.35 4.19 1jjzA10 LEU 10 HB2 0.00 0.12 0.10 -0.04 1.64 1.83 1jjzA10 LEU 10 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 1jjzA10 LEU 10 HG 0.00 0.01 -0.00 -0.04 1.64 1.61 1jjzA10 LEU 10 HD13 0.00 0.01 -0.02 -0.04 0.93 0.87 1jjzA10 LEU 10 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 1jjzA10 PRO 11 HA -0.01 0.08 0.53 -0.51 4.44 4.54 1jjzA10 PRO 11 HB2 -0.01 -0.01 0.22 -0.04 2.28 2.44 1jjzA10 PRO 11 HB3 0.00 0.07 0.08 -0.04 2.02 2.14 1jjzA10 PRO 11 HG2 0.00 0.00 0.11 -0.04 2.03 2.11 1jjzA10 PRO 11 HG3 0.01 0.07 0.12 -0.04 2.03 2.18 1jjzA10 PRO 11 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 1jjzA10 PRO 11 HD3 0.00 0.29 0.30 -0.04 3.65 4.21 1jjzA10 VAL 12 H -0.01 0.48 0.10 -0.55 8.24 8.26 1jjzA10 VAL 12 HA -0.01 0.17 0.68 -0.75 4.13 4.22 1jjzA10 VAL 12 HB -0.01 0.02 0.09 -0.04 2.12 2.19 1jjzA10 VAL 12 HG13 -0.01 0.08 -0.22 -0.04 0.97 0.78 1jjzA10 VAL 12 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.77 1jjzA10 CYS 13 H -0.02 0.20 0.08 -0.55 8.50 8.22 1jjzA10 CYS 13 HA -0.01 0.13 0.28 -0.75 4.58 4.23 1jjzA10 CYS 13 HB2 -0.01 0.01 -0.35 -0.04 2.97 2.57 1jjzA10 CYS 13 HB3 -0.02 0.24 -0.14 -0.04 2.97 3.01 1jjzA10 GLY 14 H -0.03 0.09 -0.24 -0.55 8.43 7.71 1jjzA10 GLY 14 HA2 -0.03 0.00 0.19 -0.51 4.01 3.66 1jjzA10 GLY 14 HA3 -0.02 0.22 0.58 -0.51 4.01 4.27 1jjzA10 GLU 15 H -0.04 0.04 -0.30 -0.55 8.60 7.76 1jjzA10 GLU 15 HA -0.05 0.22 1.00 -0.75 4.29 4.70 1jjzA10 GLU 15 HB2 -0.04 -0.10 -0.03 -0.04 2.09 1.88 1jjzA10 GLU 15 HB3 -0.04 0.17 0.10 -0.04 1.99 2.18 1jjzA10 GLU 15 HG2 -0.03 -0.01 -0.48 -0.04 2.34 1.78 1jjzA10 GLU 15 HG3 -0.02 0.00 -0.17 -0.04 2.34 2.11 1jjzA10 THR 16 H -0.09 0.18 0.18 -0.55 8.28 8.01 1jjzA10 THR 16 HA -0.17 0.00 0.94 -0.75 4.39 4.40 1jjzA10 THR 16 HB -0.19 -0.03 0.05 -0.04 4.32 4.10 1jjzA10 THR 16 HG23 -0.32 -0.00 -0.02 -0.04 1.22 0.84 1jjzA10 CYS 17 H -0.44 0.58 0.12 -0.55 8.50 8.21 1jjzA10 CYS 17 HA -0.10 0.20 0.55 -0.75 4.58 4.47 1jjzA10 CYS 17 HB2 0.01 -0.15 -0.10 -0.04 2.97 2.69 1jjzA10 CYS 17 HB3 -0.05 0.12 -0.33 -0.04 2.97 2.67 1jjzA10 VAL 18 H -0.17 0.22 0.07 -0.55 8.24 7.81 1jjzA10 VAL 18 HA -0.21 0.19 0.65 -0.75 4.13 4.00 1jjzA10 VAL 18 HB 0.01 0.03 0.04 -0.04 2.12 2.16 1jjzA10 VAL 18 HG13 0.28 0.02 0.08 -0.04 0.97 1.31 1jjzA10 VAL 18 HG23 -0.34 0.01 0.04 -0.04 0.95 0.61 1jjzA10 GLY 19 H 0.07 -0.05 -0.09 -0.55 8.43 7.81 1jjzA10 GLY 19 HA2 0.15 0.26 0.72 -0.51 4.01 4.63 1jjzA10 GLY 19 HA3 0.08 0.04 0.25 -0.51 4.01 3.87 1jjzA10 GLY 20 H 0.17 -0.08 -0.44 -0.55 8.43 7.54 1jjzA10 GLY 20 HA2 0.19 0.07 0.16 -0.51 4.01 3.92 1jjzA10 GLY 20 HA3 0.12 0.23 0.62 -0.51 4.01 4.47 1jjzA10 THR 21 H 0.04 -0.07 -0.14 -0.55 8.28 7.57 1jjzA10 THR 21 HA 0.03 0.18 0.85 -0.75 4.39 4.69 1jjzA10 THR 21 HB 0.03 0.11 -0.26 -0.04 4.32 4.16 1jjzA10 THR 21 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1jjzA10 CYS 22 H 0.01 0.20 0.01 -0.55 8.50 8.17 1jjzA10 CYS 22 HA -0.03 0.12 0.25 -0.75 4.58 4.16 1jjzA10 CYS 22 HB2 0.00 -0.08 0.12 -0.04 2.97 2.97 1jjzA10 CYS 22 HB3 -0.01 0.09 0.09 -0.04 2.97 3.10 1jjzA10 ASN 23 H -0.00 0.02 -0.36 -0.55 8.53 7.63 1jjzA10 ASN 23 HA -0.00 -0.02 0.21 -0.75 4.76 4.19 1jjzA10 ASN 23 HB2 -0.02 0.18 -0.30 -0.04 2.88 2.70 1jjzA10 ASN 23 HB3 -0.02 0.05 0.25 -0.04 2.79 3.03 1jjzA10 ASN 23 HD21 -0.02 0.02 0.02 -0.04 7.03 7.02 1jjzA10 ASN 23 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 1jjzA10 THR 24 H -0.01 -0.01 -0.48 -0.55 8.28 7.23 1jjzA10 THR 24 HA -0.01 0.21 0.77 -0.75 4.39 4.60 1jjzA10 THR 24 HB -0.01 0.04 -0.27 -0.04 4.32 4.03 1jjzA10 THR 24 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.98 1jjzA10 PRO 25 HA -0.00 0.06 0.50 -0.51 4.44 4.49 1jjzA10 PRO 25 HB2 -0.00 0.03 0.07 -0.04 2.28 2.33 1jjzA10 PRO 25 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1jjzA10 PRO 25 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 1jjzA10 PRO 25 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 1jjzA10 PRO 25 HD2 -0.01 0.15 0.14 -0.04 3.68 3.92 1jjzA10 PRO 25 HD3 -0.00 0.18 0.16 -0.04 3.65 3.94 1jjzA10 GLY 26 H 0.00 0.11 0.16 -0.55 8.43 8.15 1jjzA10 GLY 26 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 1jjzA10 GLY 26 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1jjzA10 CYS 27 H 0.00 0.04 -0.22 -0.55 8.50 7.77 1jjzA10 CYS 27 HA -0.00 0.32 1.02 -0.75 4.58 5.17 1jjzA10 CYS 27 HB2 -0.01 -0.00 0.01 -0.04 2.97 2.93 1jjzA10 CYS 27 HB3 -0.01 0.26 -0.27 -0.04 2.97 2.91 1jjzA10 THR 28 H 0.00 0.26 0.13 -0.55 8.28 8.12 1jjzA10 THR 28 HA 0.01 0.17 0.64 -0.75 4.39 4.47 1jjzA10 THR 28 HB 0.01 -0.16 -0.30 -0.04 4.32 3.83 1jjzA10 THR 28 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1jjzA10 CYS 29 H 0.02 0.15 -0.00 -0.55 8.50 8.11 1jjzA10 CYS 29 HA 0.01 -0.12 0.34 -0.75 4.58 4.05 1jjzA10 CYS 29 HB2 0.02 -0.11 0.05 -0.04 2.97 2.89 1jjzA10 CYS 29 HB3 0.05 0.09 0.07 -0.04 2.97 3.15 1jjzA10 SER 30 H 0.04 0.02 0.14 -0.55 8.46 8.12 1jjzA10 SER 30 HA 0.09 0.20 0.97 -0.75 4.49 5.00 1jjzA10 SER 30 HB2 0.05 0.00 0.03 -0.04 3.95 3.99 1jjzA10 SER 30 HB3 0.05 0.06 0.09 -0.04 3.93 4.08 1jjzA10 TRP 31 H 0.08 -0.21 -0.26 -0.55 7.97 7.04 1jjzA10 TRP 31 HA 0.00 -0.09 0.08 -0.75 4.62 3.86 1jjzA10 TRP 31 HB2 0.00 -0.02 -0.49 -0.04 3.23 2.68 1jjzA10 TRP 31 HB3 0.00 0.09 0.04 -0.04 3.23 3.31 1jjzA10 TRP 31 HD1 0.00 -0.12 -0.06 -0.04 7.22 7.00 1jjzA10 TRP 31 HE1 0.00 -0.06 0.02 -0.04 10.20 10.12 1jjzA10 TRP 31 HE3 0.00 0.07 -0.07 -0.04 7.59 7.56 1jjzA10 TRP 31 HZ2 0.00 0.08 0.15 -0.04 7.44 7.62 1jjzA10 TRP 31 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.10 1jjzA10 TRP 31 HH2 0.00 -0.01 0.04 -0.04 7.19 7.17 1jjzA10 PRO 32 HA -1.05 0.10 0.34 -0.51 4.44 3.31 1jjzA10 PRO 32 HB2 -0.44 -0.01 -0.02 -0.04 2.28 1.78 1jjzA10 PRO 32 HB3 -0.36 0.06 0.09 -0.04 2.02 1.77 1jjzA10 PRO 32 HG2 -0.04 0.02 0.06 -0.04 2.03 2.04 1jjzA10 PRO 32 HG3 0.13 0.06 0.08 -0.04 2.03 2.26 1jjzA10 PRO 32 HD2 0.06 0.07 0.24 -0.04 3.68 4.00 1jjzA10 PRO 32 HD3 0.21 0.18 0.30 -0.04 3.65 4.29 1jjzA10 VAL 33 H -0.08 0.34 -0.13 -0.55 8.24 7.82 1jjzA10 VAL 33 HA -0.20 0.05 1.01 -0.75 4.13 4.23 1jjzA10 VAL 33 HB -0.06 0.09 -0.05 -0.04 2.12 2.06 1jjzA10 VAL 33 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.74 1jjzA10 VAL 33 HG23 -0.10 0.02 -0.12 -0.04 0.95 0.70 1jjzA10 CYS 34 H -0.08 0.58 0.31 -0.55 8.50 8.76 1jjzA10 CYS 34 HA -0.01 -0.16 0.52 -0.75 4.58 4.17 1jjzA10 CYS 34 HB2 -0.01 -0.18 -0.10 -0.04 2.97 2.65 1jjzA10 CYS 34 HB3 -0.04 -0.03 -0.01 -0.04 2.97 2.85 1jjzA10 THR 35 H 0.00 0.16 -0.08 -0.55 8.28 7.81 1jjzA10 THR 35 HA -0.01 0.11 0.89 -0.75 4.39 4.62 1jjzA10 THR 35 HB 0.00 -0.13 -0.70 -0.04 4.32 3.45 1jjzA10 THR 35 HG23 0.01 0.02 -0.27 -0.04 1.22 0.94 1jjzA10 ARG 36 H -0.00 0.47 0.05 -0.55 8.46 8.43 1jjzA10 ARG 36 HA -0.00 0.29 0.79 -0.75 4.34 4.67 1jjzA10 ARG 36 HB2 -0.00 -0.03 -0.12 -0.04 1.90 1.70 1jjzA10 ARG 36 HB3 -0.00 -0.02 0.06 -0.04 1.80 1.79 1jjzA10 ARG 36 HG2 -0.00 -0.03 0.12 -0.04 1.67 1.72 1jjzA10 ARG 36 HG3 -0.00 0.19 0.13 -0.04 1.67 1.95 1jjzA10 ARG 36 HD2 -0.00 0.03 0.04 -0.04 3.22 3.25 1jjzA10 ARG 36 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.15