============================================================================= 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 8.327 -2.268 3.430 -99.200 -91.000 TRP6 24 1.020 9.437 -4.245 2.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA15 ASN 8 H 0.00 1.31 0.12 -0.55 8.53 9.41 1jjzA15 ASN 8 HA 0.00 0.14 0.09 -0.75 4.76 4.25 1jjzA15 ASN 8 HB2 0.00 -0.04 0.02 -0.04 2.88 2.81 1jjzA15 ASN 8 HB3 0.00 0.04 0.06 -0.04 2.79 2.85 1jjzA15 ASN 8 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1jjzA15 ASN 8 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 1jjzA15 GLY 9 H 0.00 0.01 -0.10 -0.55 8.43 7.79 1jjzA15 GLY 9 HA2 0.01 0.05 0.22 -0.51 4.01 3.77 1jjzA15 GLY 9 HA3 0.01 0.20 0.62 -0.51 4.01 4.32 1jjzA15 LEU 10 H 0.00 -0.15 0.10 -0.55 8.37 7.78 1jjzA15 LEU 10 HA 0.00 0.37 0.91 -0.75 4.35 4.88 1jjzA15 LEU 10 HB2 -0.00 -0.13 0.01 -0.04 1.64 1.48 1jjzA15 LEU 10 HB3 -0.00 0.03 -0.08 -0.04 1.64 1.55 1jjzA15 LEU 10 HG 0.00 0.10 -0.45 -0.04 1.64 1.25 1jjzA15 LEU 10 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 1jjzA15 LEU 10 HD23 0.00 0.04 0.00 -0.04 0.89 0.89 1jjzA15 PRO 11 HA -0.01 0.13 0.45 -0.51 4.44 4.50 1jjzA15 PRO 11 HB2 -0.01 0.03 0.20 -0.04 2.28 2.47 1jjzA15 PRO 11 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 1jjzA15 PRO 11 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 1jjzA15 PRO 11 HG3 0.00 0.08 0.04 -0.04 2.03 2.12 1jjzA15 PRO 11 HD2 0.00 0.12 0.10 -0.04 3.68 3.86 1jjzA15 PRO 11 HD3 0.00 0.25 0.12 -0.04 3.65 3.98 1jjzA15 VAL 12 H -0.01 0.52 -0.16 -0.55 8.24 8.04 1jjzA15 VAL 12 HA -0.02 0.17 0.67 -0.75 4.13 4.20 1jjzA15 VAL 12 HB -0.01 0.03 0.11 -0.04 2.12 2.21 1jjzA15 VAL 12 HG13 -0.01 0.03 -0.29 -0.04 0.97 0.66 1jjzA15 VAL 12 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1jjzA15 CYS 13 H -0.02 0.28 0.24 -0.55 8.50 8.46 1jjzA15 CYS 13 HA -0.01 0.06 0.31 -0.75 4.58 4.19 1jjzA15 CYS 13 HB2 -0.01 -0.13 -0.33 -0.04 2.97 2.46 1jjzA15 CYS 13 HB3 -0.03 0.17 0.01 -0.04 2.97 3.08 1jjzA15 GLY 14 H -0.03 0.00 -0.67 -0.55 8.43 7.18 1jjzA15 GLY 14 HA2 -0.03 -0.01 0.21 -0.51 4.01 3.68 1jjzA15 GLY 14 HA3 -0.02 0.17 0.49 -0.51 4.01 4.14 1jjzA15 GLU 15 H -0.04 0.03 -0.65 -0.55 8.60 7.39 1jjzA15 GLU 15 HA -0.05 0.20 0.98 -0.75 4.29 4.67 1jjzA15 GLU 15 HB2 -0.03 -0.11 -0.05 -0.04 2.09 1.86 1jjzA15 GLU 15 HB3 -0.04 0.16 0.10 -0.04 1.99 2.16 1jjzA15 GLU 15 HG2 -0.02 0.01 -0.39 -0.04 2.34 1.89 1jjzA15 GLU 15 HG3 -0.02 0.03 -0.11 -0.04 2.34 2.20 1jjzA15 THR 16 H -0.08 0.18 0.15 -0.55 8.28 7.98 1jjzA15 THR 16 HA -0.16 -0.01 0.90 -0.75 4.39 4.36 1jjzA15 THR 16 HB -0.18 -0.03 0.05 -0.04 4.32 4.12 1jjzA15 THR 16 HG23 -0.32 -0.01 -0.00 -0.04 1.22 0.84 1jjzA15 CYS 17 H -0.42 0.60 0.11 -0.55 8.50 8.24 1jjzA15 CYS 17 HA -0.10 0.13 0.44 -0.75 4.58 4.30 1jjzA15 CYS 17 HB2 0.01 -0.15 -0.04 -0.04 2.97 2.75 1jjzA15 CYS 17 HB3 -0.06 0.11 -0.26 -0.04 2.97 2.72 1jjzA15 VAL 18 H -0.19 0.22 0.06 -0.55 8.24 7.78 1jjzA15 VAL 18 HA -0.48 0.18 0.58 -0.75 4.13 3.66 1jjzA15 VAL 18 HB 0.01 0.03 0.03 -0.04 2.12 2.15 1jjzA15 VAL 18 HG13 0.23 0.02 0.07 -0.04 0.97 1.26 1jjzA15 VAL 18 HG23 -0.32 0.02 0.05 -0.04 0.95 0.65 1jjzA15 GLY 19 H 0.07 -0.09 -0.16 -0.55 8.43 7.71 1jjzA15 GLY 19 HA2 0.18 0.27 0.75 -0.51 4.01 4.70 1jjzA15 GLY 19 HA3 0.09 0.03 0.23 -0.51 4.01 3.86 1jjzA15 GLY 20 H 0.16 -0.10 -0.42 -0.55 8.43 7.52 1jjzA15 GLY 20 HA2 0.19 0.06 0.19 -0.51 4.01 3.94 1jjzA15 GLY 20 HA3 0.13 0.25 0.63 -0.51 4.01 4.51 1jjzA15 THR 21 H 0.04 -0.09 -0.15 -0.55 8.28 7.53 1jjzA15 THR 21 HA 0.02 0.23 0.89 -0.75 4.39 4.78 1jjzA15 THR 21 HB 0.02 -0.04 0.03 -0.04 4.32 4.28 1jjzA15 THR 21 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1jjzA15 CYS 22 H 0.01 0.20 -0.11 -0.55 8.50 8.05 1jjzA15 CYS 22 HA -0.04 0.31 0.28 -0.75 4.58 4.38 1jjzA15 CYS 22 HB2 -0.02 0.06 -0.03 -0.04 2.97 2.94 1jjzA15 CYS 22 HB3 -0.01 -0.11 0.05 -0.04 2.97 2.86 1jjzA15 ASN 23 H -0.00 -0.02 -0.52 -0.55 8.53 7.44 1jjzA15 ASN 23 HA -0.00 -0.02 0.20 -0.75 4.76 4.18 1jjzA15 ASN 23 HB2 -0.01 0.19 -0.26 -0.04 2.88 2.76 1jjzA15 ASN 23 HB3 -0.01 0.07 0.21 -0.04 2.79 3.02 1jjzA15 ASN 23 HD21 -0.01 0.02 0.06 -0.04 7.03 7.05 1jjzA15 ASN 23 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 1jjzA15 THR 24 H -0.01 -0.10 -0.48 -0.55 8.28 7.15 1jjzA15 THR 24 HA -0.01 0.28 0.86 -0.75 4.39 4.77 1jjzA15 THR 24 HB -0.01 -0.11 -0.18 -0.04 4.32 3.98 1jjzA15 THR 24 HG23 -0.01 0.04 -0.00 -0.04 1.22 1.20 1jjzA15 PRO 25 HA -0.00 0.04 0.54 -0.51 4.44 4.51 1jjzA15 PRO 25 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 1jjzA15 PRO 25 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1jjzA15 PRO 25 HG2 -0.00 0.05 0.07 -0.04 2.03 2.10 1jjzA15 PRO 25 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1jjzA15 PRO 25 HD2 -0.01 0.13 0.17 -0.04 3.68 3.93 1jjzA15 PRO 25 HD3 -0.01 0.21 0.21 -0.04 3.65 4.01 1jjzA15 GLY 26 H 0.00 0.11 0.18 -0.55 8.43 8.18 1jjzA15 GLY 26 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1jjzA15 GLY 26 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 1jjzA15 CYS 27 H 0.00 0.08 -0.18 -0.55 8.50 7.85 1jjzA15 CYS 27 HA 0.00 0.28 0.89 -0.75 4.58 4.99 1jjzA15 CYS 27 HB2 -0.01 -0.03 -0.15 -0.04 2.97 2.75 1jjzA15 CYS 27 HB3 -0.00 0.08 -0.38 -0.04 2.97 2.63 1jjzA15 THR 28 H 0.01 0.32 0.20 -0.55 8.28 8.26 1jjzA15 THR 28 HA 0.02 0.16 0.76 -0.75 4.39 4.57 1jjzA15 THR 28 HB 0.01 0.11 -0.21 -0.04 4.32 4.19 1jjzA15 THR 28 HG23 0.01 -0.05 0.04 -0.04 1.22 1.19 1jjzA15 CYS 29 H 0.02 0.11 -0.05 -0.55 8.50 8.03 1jjzA15 CYS 29 HA 0.02 -0.17 0.34 -0.75 4.58 4.01 1jjzA15 CYS 29 HB2 0.03 -0.16 0.05 -0.04 2.97 2.85 1jjzA15 CYS 29 HB3 0.06 0.13 0.05 -0.04 2.97 3.17 1jjzA15 SER 30 H 0.05 0.01 0.16 -0.55 8.46 8.13 1jjzA15 SER 30 HA 0.09 0.23 1.03 -0.75 4.49 5.10 1jjzA15 SER 30 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 1jjzA15 SER 30 HB3 0.05 0.03 0.04 -0.04 3.93 4.01 1jjzA15 TRP 31 H 0.09 -0.20 -0.23 -0.55 7.97 7.09 1jjzA15 TRP 31 HA 0.00 -0.12 0.05 -0.75 4.62 3.80 1jjzA15 TRP 31 HB2 0.00 -0.00 -0.50 -0.04 3.23 2.69 1jjzA15 TRP 31 HB3 0.00 0.09 0.03 -0.04 3.23 3.31 1jjzA15 TRP 31 HD1 0.00 -0.12 -0.07 -0.04 7.22 6.99 1jjzA15 TRP 31 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 1jjzA15 TRP 31 HE3 0.00 0.07 -0.07 -0.04 7.59 7.55 1jjzA15 TRP 31 HZ2 0.00 0.10 0.16 -0.04 7.44 7.66 1jjzA15 TRP 31 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.10 1jjzA15 TRP 31 HH2 0.00 -0.01 0.04 -0.04 7.19 7.17 1jjzA15 PRO 32 HA -1.09 0.10 0.32 -0.51 4.44 3.27 1jjzA15 PRO 32 HB2 -0.47 -0.01 -0.02 -0.04 2.28 1.74 1jjzA15 PRO 32 HB3 -0.41 0.07 0.09 -0.04 2.02 1.72 1jjzA15 PRO 32 HG2 -0.05 0.02 0.04 -0.04 2.03 2.00 1jjzA15 PRO 32 HG3 0.11 0.07 0.07 -0.04 2.03 2.24 1jjzA15 PRO 32 HD2 0.05 0.06 0.22 -0.04 3.68 3.96 1jjzA15 PRO 32 HD3 0.20 0.19 0.29 -0.04 3.65 4.28 1jjzA15 VAL 33 H -0.08 0.34 -0.19 -0.55 8.24 7.76 1jjzA15 VAL 33 HA -0.20 0.03 0.99 -0.75 4.13 4.20 1jjzA15 VAL 33 HB -0.06 0.05 -0.08 -0.04 2.12 1.99 1jjzA15 VAL 33 HG13 -0.08 0.03 -0.15 -0.04 0.97 0.74 1jjzA15 VAL 33 HG23 -0.11 -0.00 -0.21 -0.04 0.95 0.59 1jjzA15 CYS 34 H -0.08 0.55 0.27 -0.55 8.50 8.69 1jjzA15 CYS 34 HA -0.01 -0.17 0.57 -0.75 4.58 4.22 1jjzA15 CYS 34 HB2 -0.01 -0.12 0.02 -0.04 2.97 2.82 1jjzA15 CYS 34 HB3 -0.04 0.04 -0.05 -0.04 2.97 2.88 1jjzA15 THR 35 H 0.00 0.17 -0.06 -0.55 8.28 7.84 1jjzA15 THR 35 HA -0.01 0.29 1.01 -0.75 4.39 4.93 1jjzA15 THR 35 HB 0.01 -0.31 -0.02 -0.04 4.32 3.96 1jjzA15 THR 35 HG23 0.00 0.04 -0.56 -0.04 1.22 0.66 1jjzA15 ARG 36 H -0.00 0.23 0.22 -0.55 8.46 8.35 1jjzA15 ARG 36 HA -0.00 0.34 0.46 -0.75 4.34 4.39 1jjzA15 ARG 36 HB2 -0.00 -0.08 0.12 -0.04 1.90 1.89 1jjzA15 ARG 36 HB3 -0.00 0.11 0.11 -0.04 1.80 1.98 1jjzA15 ARG 36 HG2 -0.00 0.13 0.03 -0.04 1.67 1.78 1jjzA15 ARG 36 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.51 1jjzA15 ARG 36 HD2 -0.01 0.08 -0.12 -0.04 3.22 3.14 1jjzA15 ARG 36 HD3 -0.00 -0.08 -0.06 -0.04 3.22 3.03