============================================================================= 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 8.403 -2.051 3.295 -99.200 -91.000 TRP6 24 1.020 9.498 -4.059 2.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA20 ASN 8 H 0.00 0.43 -0.79 -0.55 8.53 7.62 1jjzA20 ASN 8 HA 0.01 0.01 -0.04 -0.75 4.76 3.99 1jjzA20 ASN 8 HB2 0.01 0.01 -0.03 -0.04 2.88 2.83 1jjzA20 ASN 8 HB3 0.01 0.07 0.09 -0.04 2.79 2.91 1jjzA20 ASN 8 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1jjzA20 ASN 8 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1jjzA20 GLY 9 H 0.00 -0.28 0.02 -0.55 8.43 7.62 1jjzA20 GLY 9 HA2 0.00 0.24 0.88 -0.51 4.01 4.63 1jjzA20 GLY 9 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 1jjzA20 LEU 10 H -0.00 0.09 0.25 -0.55 8.37 8.17 1jjzA20 LEU 10 HA 0.00 0.30 0.79 -0.75 4.35 4.69 1jjzA20 LEU 10 HB2 -0.00 -0.04 -0.02 -0.04 1.64 1.53 1jjzA20 LEU 10 HB3 -0.00 0.07 0.00 -0.04 1.64 1.67 1jjzA20 LEU 10 HG 0.00 0.28 -0.22 -0.04 1.64 1.66 1jjzA20 LEU 10 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.78 1jjzA20 LEU 10 HD23 0.00 0.01 0.01 -0.04 0.89 0.86 1jjzA20 PRO 11 HA -0.01 0.09 0.58 -0.51 4.44 4.59 1jjzA20 PRO 11 HB2 -0.01 0.04 0.23 -0.04 2.28 2.49 1jjzA20 PRO 11 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 1jjzA20 PRO 11 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 1jjzA20 PRO 11 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1jjzA20 PRO 11 HD2 -0.00 0.13 0.12 -0.04 3.68 3.89 1jjzA20 PRO 11 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 1jjzA20 VAL 12 H -0.01 0.47 0.13 -0.55 8.24 8.29 1jjzA20 VAL 12 HA -0.01 0.20 0.74 -0.75 4.13 4.30 1jjzA20 VAL 12 HB -0.01 0.04 0.13 -0.04 2.12 2.24 1jjzA20 VAL 12 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1jjzA20 VAL 12 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 1jjzA20 CYS 13 H -0.02 0.20 0.08 -0.55 8.50 8.21 1jjzA20 CYS 13 HA -0.01 0.12 0.33 -0.75 4.58 4.26 1jjzA20 CYS 13 HB2 -0.02 0.19 -0.39 -0.04 2.97 2.71 1jjzA20 CYS 13 HB3 -0.03 -0.07 -0.13 -0.04 2.97 2.70 1jjzA20 GLY 14 H -0.03 0.07 -0.29 -0.55 8.43 7.64 1jjzA20 GLY 14 HA2 -0.03 0.01 0.22 -0.51 4.01 3.71 1jjzA20 GLY 14 HA3 -0.02 0.19 0.49 -0.51 4.01 4.16 1jjzA20 GLU 15 H -0.04 -0.06 -0.58 -0.55 8.60 7.38 1jjzA20 GLU 15 HA -0.05 0.27 0.96 -0.75 4.29 4.72 1jjzA20 GLU 15 HB2 -0.03 0.04 -0.11 -0.04 2.09 1.95 1jjzA20 GLU 15 HB3 -0.04 -0.05 -0.03 -0.04 1.99 1.83 1jjzA20 GLU 15 HG2 -0.04 0.26 0.17 -0.04 2.34 2.70 1jjzA20 GLU 15 HG3 -0.04 -0.04 0.15 -0.04 2.34 2.37 1jjzA20 THR 16 H -0.08 0.29 0.23 -0.55 8.28 8.17 1jjzA20 THR 16 HA -0.17 0.02 1.03 -0.75 4.39 4.51 1jjzA20 THR 16 HB -0.18 -0.04 0.05 -0.04 4.32 4.11 1jjzA20 THR 16 HG23 -0.33 -0.01 0.06 -0.04 1.22 0.90 1jjzA20 CYS 17 H -0.41 0.53 0.09 -0.55 8.50 8.15 1jjzA20 CYS 17 HA -0.07 0.26 0.49 -0.75 4.58 4.50 1jjzA20 CYS 17 HB2 0.06 -0.08 -0.07 -0.04 2.97 2.83 1jjzA20 CYS 17 HB3 -0.03 0.05 -0.33 -0.04 2.97 2.63 1jjzA20 VAL 18 H -0.18 0.23 0.04 -0.55 8.24 7.78 1jjzA20 VAL 18 HA -0.19 0.16 0.52 -0.75 4.13 3.87 1jjzA20 VAL 18 HB 0.02 0.04 0.03 -0.04 2.12 2.16 1jjzA20 VAL 18 HG13 0.21 0.02 0.07 -0.04 0.97 1.24 1jjzA20 VAL 18 HG23 -0.32 0.02 0.06 -0.04 0.95 0.66 1jjzA20 GLY 19 H 0.08 -0.04 -0.22 -0.55 8.43 7.71 1jjzA20 GLY 19 HA2 0.15 0.24 0.68 -0.51 4.01 4.58 1jjzA20 GLY 19 HA3 0.09 0.03 0.24 -0.51 4.01 3.86 1jjzA20 GLY 20 H 0.21 -0.01 -0.51 -0.55 8.43 7.57 1jjzA20 GLY 20 HA2 0.22 0.08 0.19 -0.51 4.01 3.99 1jjzA20 GLY 20 HA3 0.12 0.23 0.66 -0.51 4.01 4.51 1jjzA20 THR 21 H 0.06 -0.08 -0.13 -0.55 8.28 7.58 1jjzA20 THR 21 HA 0.03 0.16 0.82 -0.75 4.39 4.65 1jjzA20 THR 21 HB 0.03 0.13 -0.27 -0.04 4.32 4.18 1jjzA20 THR 21 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1jjzA20 CYS 22 H 0.02 0.20 0.04 -0.55 8.50 8.20 1jjzA20 CYS 22 HA -0.03 0.31 0.30 -0.75 4.58 4.40 1jjzA20 CYS 22 HB2 -0.02 0.03 -0.03 -0.04 2.97 2.91 1jjzA20 CYS 22 HB3 -0.01 -0.10 0.03 -0.04 2.97 2.85 1jjzA20 ASN 23 H 0.00 0.02 -0.31 -0.55 8.53 7.69 1jjzA20 ASN 23 HA -0.00 0.00 0.21 -0.75 4.76 4.22 1jjzA20 ASN 23 HB2 -0.01 0.11 -0.35 -0.04 2.88 2.59 1jjzA20 ASN 23 HB3 -0.01 0.09 0.17 -0.04 2.79 3.00 1jjzA20 ASN 23 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.93 1jjzA20 ASN 23 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1jjzA20 THR 24 H -0.01 -0.16 -0.63 -0.55 8.28 6.94 1jjzA20 THR 24 HA -0.01 0.28 0.84 -0.75 4.39 4.75 1jjzA20 THR 24 HB -0.01 -0.10 -0.16 -0.04 4.32 4.00 1jjzA20 THR 24 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 1jjzA20 PRO 25 HA -0.00 0.04 0.54 -0.51 4.44 4.50 1jjzA20 PRO 25 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 1jjzA20 PRO 25 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1jjzA20 PRO 25 HG2 -0.00 0.06 0.06 -0.04 2.03 2.10 1jjzA20 PRO 25 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 1jjzA20 PRO 25 HD2 -0.01 0.11 0.16 -0.04 3.68 3.91 1jjzA20 PRO 25 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 1jjzA20 GLY 26 H 0.00 0.12 0.17 -0.55 8.43 8.17 1jjzA20 GLY 26 HA2 0.00 0.03 0.35 -0.51 4.01 3.89 1jjzA20 GLY 26 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 1jjzA20 CYS 27 H 0.00 0.10 -0.21 -0.55 8.50 7.84 1jjzA20 CYS 27 HA 0.00 0.31 0.91 -0.75 4.58 5.04 1jjzA20 CYS 27 HB2 -0.01 -0.01 -0.08 -0.04 2.97 2.83 1jjzA20 CYS 27 HB3 -0.00 0.11 -0.35 -0.04 2.97 2.68 1jjzA20 THR 28 H 0.01 0.33 0.18 -0.55 8.28 8.25 1jjzA20 THR 28 HA 0.02 0.24 0.84 -0.75 4.39 4.73 1jjzA20 THR 28 HB 0.01 0.07 -0.16 -0.04 4.32 4.20 1jjzA20 THR 28 HG23 0.01 -0.10 -0.03 -0.04 1.22 1.05 1jjzA20 CYS 29 H 0.02 0.12 -0.14 -0.55 8.50 7.95 1jjzA20 CYS 29 HA 0.02 -0.19 0.29 -0.75 4.58 3.95 1jjzA20 CYS 29 HB2 0.03 -0.16 0.03 -0.04 2.97 2.83 1jjzA20 CYS 29 HB3 0.06 0.12 0.03 -0.04 2.97 3.14 1jjzA20 SER 30 H 0.05 -0.05 0.07 -0.55 8.46 7.98 1jjzA20 SER 30 HA 0.09 0.23 1.00 -0.75 4.49 5.06 1jjzA20 SER 30 HB2 0.04 0.03 0.00 -0.04 3.95 3.98 1jjzA20 SER 30 HB3 0.05 0.09 -0.00 -0.04 3.93 4.03 1jjzA20 TRP 31 H 0.09 -0.24 -0.28 -0.55 7.97 7.00 1jjzA20 TRP 31 HA 0.00 -0.13 0.03 -0.75 4.62 3.76 1jjzA20 TRP 31 HB2 0.00 -0.01 -0.51 -0.04 3.23 2.67 1jjzA20 TRP 31 HB3 0.00 0.11 0.02 -0.04 3.23 3.32 1jjzA20 TRP 31 HD1 0.00 -0.09 -0.06 -0.04 7.22 7.03 1jjzA20 TRP 31 HE1 0.00 -0.02 0.09 -0.04 10.20 10.23 1jjzA20 TRP 31 HE3 0.00 0.08 -0.08 -0.04 7.59 7.54 1jjzA20 TRP 31 HZ2 0.00 0.10 0.15 -0.04 7.44 7.65 1jjzA20 TRP 31 HZ3 0.00 0.00 0.02 -0.04 7.13 7.11 1jjzA20 TRP 31 HH2 0.00 -0.01 0.03 -0.04 7.19 7.18 1jjzA20 PRO 32 HA -1.18 0.08 0.31 -0.51 4.44 3.14 1jjzA20 PRO 32 HB2 -0.51 -0.00 -0.01 -0.04 2.28 1.72 1jjzA20 PRO 32 HB3 -0.52 0.07 0.09 -0.04 2.02 1.61 1jjzA20 PRO 32 HG2 -0.06 0.03 0.05 -0.04 2.03 2.02 1jjzA20 PRO 32 HG3 0.12 0.07 0.08 -0.04 2.03 2.25 1jjzA20 PRO 32 HD2 0.05 0.07 0.23 -0.04 3.68 3.98 1jjzA20 PRO 32 HD3 0.20 0.18 0.29 -0.04 3.65 4.29 1jjzA20 VAL 33 H -0.09 0.35 -0.16 -0.55 8.24 7.80 1jjzA20 VAL 33 HA -0.21 0.07 1.06 -0.75 4.13 4.30 1jjzA20 VAL 33 HB -0.06 0.06 -0.00 -0.04 2.12 2.07 1jjzA20 VAL 33 HG13 -0.08 -0.01 0.03 -0.04 0.97 0.87 1jjzA20 VAL 33 HG23 -0.12 0.02 -0.15 -0.04 0.95 0.66 1jjzA20 CYS 34 H -0.08 0.35 0.11 -0.55 8.50 8.33 1jjzA20 CYS 34 HA -0.01 -0.14 0.45 -0.75 4.58 4.13 1jjzA20 CYS 34 HB2 -0.01 -0.10 -0.02 -0.04 2.97 2.81 1jjzA20 CYS 34 HB3 -0.04 0.03 -0.09 -0.04 2.97 2.83 1jjzA20 THR 35 H 0.00 0.10 0.01 -0.55 8.28 7.84 1jjzA20 THR 35 HA -0.01 0.11 0.73 -0.75 4.39 4.47 1jjzA20 THR 35 HB 0.00 -0.12 -0.12 -0.04 4.32 4.05 1jjzA20 THR 35 HG23 0.00 0.09 -0.28 -0.04 1.22 0.99 1jjzA20 ARG 36 H -0.00 0.29 0.16 -0.55 8.46 8.36 1jjzA20 ARG 36 HA -0.00 0.38 0.74 -0.75 4.34 4.71 1jjzA20 ARG 36 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.90 1jjzA20 ARG 36 HB3 -0.00 0.02 0.09 -0.04 1.80 1.87 1jjzA20 ARG 36 HG2 -0.00 0.06 0.06 -0.04 1.67 1.75 1jjzA20 ARG 36 HG3 -0.00 0.12 0.02 -0.04 1.67 1.77 1jjzA20 ARG 36 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1jjzA20 ARG 36 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.20