============================================================================= 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 8.315 -2.232 3.475 -99.200 -91.000 TRP6 24 1.020 9.417 -4.222 2.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA4 ASN 8 H 0.00 0.61 -0.16 -0.55 8.53 8.44 1jjzA4 ASN 8 HA 0.01 0.05 0.00 -0.75 4.76 4.07 1jjzA4 ASN 8 HB2 0.01 0.02 0.13 -0.04 2.88 2.99 1jjzA4 ASN 8 HB3 0.00 0.02 0.02 -0.04 2.79 2.79 1jjzA4 ASN 8 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 1jjzA4 ASN 8 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1jjzA4 GLY 9 H 0.01 -0.05 -0.16 -0.55 8.43 7.68 1jjzA4 GLY 9 HA2 0.01 0.06 0.29 -0.51 4.01 3.87 1jjzA4 GLY 9 HA3 0.01 0.24 0.76 -0.51 4.01 4.50 1jjzA4 LEU 10 H 0.00 0.30 -0.09 -0.55 8.37 8.03 1jjzA4 LEU 10 HA 0.00 0.16 0.39 -0.75 4.35 4.15 1jjzA4 LEU 10 HB2 0.00 0.14 0.13 -0.04 1.64 1.88 1jjzA4 LEU 10 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.58 1jjzA4 LEU 10 HG 0.00 0.00 0.01 -0.04 1.64 1.62 1jjzA4 LEU 10 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1jjzA4 LEU 10 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1jjzA4 PRO 11 HA -0.01 0.05 0.57 -0.51 4.44 4.54 1jjzA4 PRO 11 HB2 -0.01 -0.00 0.22 -0.04 2.28 2.45 1jjzA4 PRO 11 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1jjzA4 PRO 11 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 1jjzA4 PRO 11 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 1jjzA4 PRO 11 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 1jjzA4 PRO 11 HD3 0.00 0.26 0.25 -0.04 3.65 4.12 1jjzA4 VAL 12 H -0.01 0.45 0.14 -0.55 8.24 8.27 1jjzA4 VAL 12 HA -0.01 0.18 0.71 -0.75 4.13 4.25 1jjzA4 VAL 12 HB -0.01 0.02 0.09 -0.04 2.12 2.18 1jjzA4 VAL 12 HG13 -0.01 0.03 -0.38 -0.04 0.97 0.58 1jjzA4 VAL 12 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1jjzA4 CYS 13 H -0.02 0.18 0.08 -0.55 8.50 8.19 1jjzA4 CYS 13 HA -0.01 0.13 0.24 -0.75 4.58 4.19 1jjzA4 CYS 13 HB2 -0.01 -0.01 -0.35 -0.04 2.97 2.55 1jjzA4 CYS 13 HB3 -0.03 0.24 -0.11 -0.04 2.97 3.04 1jjzA4 GLY 14 H -0.03 0.09 -0.26 -0.55 8.43 7.69 1jjzA4 GLY 14 HA2 -0.03 0.01 0.20 -0.51 4.01 3.68 1jjzA4 GLY 14 HA3 -0.02 0.21 0.62 -0.51 4.01 4.32 1jjzA4 GLU 15 H -0.04 -0.00 -0.24 -0.55 8.60 7.77 1jjzA4 GLU 15 HA -0.05 0.25 0.93 -0.75 4.29 4.67 1jjzA4 GLU 15 HB2 -0.03 -0.00 -0.19 -0.04 2.09 1.83 1jjzA4 GLU 15 HB3 -0.04 0.08 -0.01 -0.04 1.99 1.98 1jjzA4 GLU 15 HG2 -0.03 0.22 0.08 -0.04 2.34 2.57 1jjzA4 GLU 15 HG3 -0.04 -0.13 0.18 -0.04 2.34 2.31 1jjzA4 THR 16 H -0.08 0.25 0.21 -0.55 8.28 8.11 1jjzA4 THR 16 HA -0.17 0.03 1.06 -0.75 4.39 4.56 1jjzA4 THR 16 HB -0.18 -0.03 0.06 -0.04 4.32 4.13 1jjzA4 THR 16 HG23 -0.34 -0.02 0.05 -0.04 1.22 0.88 1jjzA4 CYS 17 H -0.42 0.55 0.11 -0.55 8.50 8.20 1jjzA4 CYS 17 HA -0.09 0.19 0.46 -0.75 4.58 4.39 1jjzA4 CYS 17 HB2 0.03 -0.15 -0.05 -0.04 2.97 2.76 1jjzA4 CYS 17 HB3 -0.05 0.09 -0.30 -0.04 2.97 2.67 1jjzA4 VAL 18 H -0.20 0.23 0.07 -0.55 8.24 7.79 1jjzA4 VAL 18 HA -0.41 0.16 0.53 -0.75 4.13 3.66 1jjzA4 VAL 18 HB 0.01 0.03 0.03 -0.04 2.12 2.16 1jjzA4 VAL 18 HG13 0.23 0.02 0.08 -0.04 0.97 1.26 1jjzA4 VAL 18 HG23 -0.32 0.01 0.07 -0.04 0.95 0.66 1jjzA4 GLY 19 H 0.08 -0.09 -0.25 -0.55 8.43 7.63 1jjzA4 GLY 19 HA2 0.18 0.27 0.76 -0.51 4.01 4.71 1jjzA4 GLY 19 HA3 0.10 0.03 0.23 -0.51 4.01 3.86 1jjzA4 GLY 20 H 0.19 -0.02 -0.44 -0.55 8.43 7.61 1jjzA4 GLY 20 HA2 0.20 0.06 0.21 -0.51 4.01 3.97 1jjzA4 GLY 20 HA3 0.12 0.23 0.61 -0.51 4.01 4.46 1jjzA4 THR 21 H 0.05 -0.09 -0.15 -0.55 8.28 7.54 1jjzA4 THR 21 HA 0.03 0.21 0.89 -0.75 4.39 4.75 1jjzA4 THR 21 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 1jjzA4 THR 21 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1jjzA4 CYS 22 H 0.01 0.19 -0.05 -0.55 8.50 8.11 1jjzA4 CYS 22 HA -0.03 0.20 0.28 -0.75 4.58 4.28 1jjzA4 CYS 22 HB2 0.00 -0.09 0.08 -0.04 2.97 2.92 1jjzA4 CYS 22 HB3 -0.00 0.04 0.09 -0.04 2.97 3.06 1jjzA4 ASN 23 H -0.00 0.04 -0.26 -0.55 8.53 7.76 1jjzA4 ASN 23 HA -0.00 -0.01 0.21 -0.75 4.76 4.21 1jjzA4 ASN 23 HB2 -0.01 0.16 -0.29 -0.04 2.88 2.69 1jjzA4 ASN 23 HB3 -0.02 0.12 0.26 -0.04 2.79 3.11 1jjzA4 ASN 23 HD21 -0.01 0.03 0.08 -0.04 7.03 7.09 1jjzA4 ASN 23 HD22 -0.01 -0.03 0.06 -0.04 7.74 7.72 1jjzA4 THR 24 H -0.01 -0.12 -0.51 -0.55 8.28 7.09 1jjzA4 THR 24 HA -0.01 0.29 0.86 -0.75 4.39 4.77 1jjzA4 THR 24 HB -0.01 -0.12 -0.17 -0.04 4.32 3.98 1jjzA4 THR 24 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.15 1jjzA4 PRO 25 HA -0.00 0.03 0.53 -0.51 4.44 4.49 1jjzA4 PRO 25 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 1jjzA4 PRO 25 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1jjzA4 PRO 25 HG2 -0.00 0.07 0.06 -0.04 2.03 2.11 1jjzA4 PRO 25 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1jjzA4 PRO 25 HD2 -0.01 0.14 0.16 -0.04 3.68 3.94 1jjzA4 PRO 25 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 1jjzA4 GLY 26 H 0.00 0.11 0.17 -0.55 8.43 8.16 1jjzA4 GLY 26 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 1jjzA4 GLY 26 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 1jjzA4 CYS 27 H 0.00 0.07 -0.22 -0.55 8.50 7.80 1jjzA4 CYS 27 HA -0.00 0.34 0.93 -0.75 4.58 5.09 1jjzA4 CYS 27 HB2 -0.01 0.01 -0.07 -0.04 2.97 2.86 1jjzA4 CYS 27 HB3 -0.00 0.11 -0.35 -0.04 2.97 2.68 1jjzA4 THR 28 H 0.00 0.24 0.11 -0.55 8.28 8.08 1jjzA4 THR 28 HA 0.02 0.19 0.65 -0.75 4.39 4.50 1jjzA4 THR 28 HB 0.01 -0.19 -0.26 -0.04 4.32 3.84 1jjzA4 THR 28 HG23 0.02 0.05 -0.13 -0.04 1.22 1.13 1jjzA4 CYS 29 H 0.02 0.15 -0.03 -0.55 8.50 8.09 1jjzA4 CYS 29 HA 0.02 -0.15 0.30 -0.75 4.58 4.00 1jjzA4 CYS 29 HB2 0.03 -0.15 0.05 -0.04 2.97 2.87 1jjzA4 CYS 29 HB3 0.06 0.12 0.08 -0.04 2.97 3.18 1jjzA4 SER 30 H 0.04 -0.03 0.12 -0.55 8.46 8.04 1jjzA4 SER 30 HA 0.09 0.21 0.98 -0.75 4.49 5.01 1jjzA4 SER 30 HB2 0.04 0.00 0.03 -0.04 3.95 3.99 1jjzA4 SER 30 HB3 0.05 0.06 0.09 -0.04 3.93 4.08 1jjzA4 TRP 31 H 0.09 -0.23 -0.28 -0.55 7.97 7.00 1jjzA4 TRP 31 HA 0.00 -0.12 0.04 -0.75 4.62 3.79 1jjzA4 TRP 31 HB2 0.00 -0.01 -0.51 -0.04 3.23 2.67 1jjzA4 TRP 31 HB3 0.00 0.10 0.03 -0.04 3.23 3.32 1jjzA4 TRP 31 HD1 0.00 -0.10 -0.06 -0.04 7.22 7.02 1jjzA4 TRP 31 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 1jjzA4 TRP 31 HE3 0.00 0.08 -0.08 -0.04 7.59 7.55 1jjzA4 TRP 31 HZ2 0.00 0.11 0.16 -0.04 7.44 7.67 1jjzA4 TRP 31 HZ3 0.00 0.00 0.02 -0.04 7.13 7.11 1jjzA4 TRP 31 HH2 0.00 -0.01 0.04 -0.04 7.19 7.18 1jjzA4 PRO 32 HA -1.13 0.08 0.32 -0.51 4.44 3.20 1jjzA4 PRO 32 HB2 -0.47 -0.00 -0.01 -0.04 2.28 1.75 1jjzA4 PRO 32 HB3 -0.46 0.06 0.09 -0.04 2.02 1.67 1jjzA4 PRO 32 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 1jjzA4 PRO 32 HG3 0.12 0.06 0.08 -0.04 2.03 2.25 1jjzA4 PRO 32 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 1jjzA4 PRO 32 HD3 0.20 0.18 0.30 -0.04 3.65 4.29 1jjzA4 VAL 33 H -0.08 0.36 -0.15 -0.55 8.24 7.82 1jjzA4 VAL 33 HA -0.20 0.04 1.06 -0.75 4.13 4.28 1jjzA4 VAL 33 HB -0.06 0.07 -0.03 -0.04 2.12 2.07 1jjzA4 VAL 33 HG13 -0.08 -0.00 0.02 -0.04 0.97 0.87 1jjzA4 VAL 33 HG23 -0.11 -0.00 -0.15 -0.04 0.95 0.65 1jjzA4 CYS 34 H -0.08 0.35 0.13 -0.55 8.50 8.35 1jjzA4 CYS 34 HA -0.01 -0.14 0.47 -0.75 4.58 4.15 1jjzA4 CYS 34 HB2 -0.01 -0.13 -0.15 -0.04 2.97 2.64 1jjzA4 CYS 34 HB3 -0.04 -0.00 -0.10 -0.04 2.97 2.79 1jjzA4 THR 35 H 0.00 0.18 -0.05 -0.55 8.28 7.86 1jjzA4 THR 35 HA -0.01 0.10 0.87 -0.75 4.39 4.59 1jjzA4 THR 35 HB 0.00 -0.19 -0.65 -0.04 4.32 3.45 1jjzA4 THR 35 HG23 0.01 0.11 -0.32 -0.04 1.22 0.97 1jjzA4 ARG 36 H 0.00 0.53 -0.01 -0.55 8.46 8.43 1jjzA4 ARG 36 HA 0.00 0.31 0.86 -0.75 4.34 4.76 1jjzA4 ARG 36 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.80 1jjzA4 ARG 36 HB3 -0.00 -0.00 0.07 -0.04 1.80 1.82 1jjzA4 ARG 36 HG2 -0.00 0.24 0.15 -0.04 1.67 2.02 1jjzA4 ARG 36 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 1jjzA4 ARG 36 HD2 -0.00 -0.11 0.07 -0.04 3.22 3.13 1jjzA4 ARG 36 HD3 -0.00 0.22 0.16 -0.04 3.22 3.56