============================================================================= 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 8.299 -1.980 3.535 -99.200 -91.000 TRP6 24 1.020 9.431 -3.958 2.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA16 ASN 8 H 0.00 0.58 0.11 -0.55 8.53 8.67 1jjzA16 ASN 8 HA 0.01 0.05 0.04 -0.75 4.76 4.10 1jjzA16 ASN 8 HB2 0.00 0.07 -0.00 -0.04 2.88 2.91 1jjzA16 ASN 8 HB3 0.01 0.03 0.11 -0.04 2.79 2.89 1jjzA16 ASN 8 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1jjzA16 ASN 8 HD22 0.00 0.01 -0.00 -0.04 7.74 7.70 1jjzA16 GLY 9 H 0.01 -0.10 -0.43 -0.55 8.43 7.36 1jjzA16 GLY 9 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 1jjzA16 GLY 9 HA3 0.01 0.19 0.66 -0.51 4.01 4.35 1jjzA16 LEU 10 H 0.00 0.49 -0.05 -0.55 8.37 8.26 1jjzA16 LEU 10 HA 0.00 0.17 0.42 -0.75 4.35 4.19 1jjzA16 LEU 10 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.74 1jjzA16 LEU 10 HB3 -0.00 0.02 0.00 -0.04 1.64 1.62 1jjzA16 LEU 10 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1jjzA16 LEU 10 HD13 0.00 0.00 0.00 -0.04 0.93 0.89 1jjzA16 LEU 10 HD23 0.00 0.01 -0.01 -0.04 0.89 0.84 1jjzA16 PRO 11 HA -0.01 0.08 0.63 -0.51 4.44 4.63 1jjzA16 PRO 11 HB2 -0.01 -0.02 0.25 -0.04 2.28 2.45 1jjzA16 PRO 11 HB3 -0.00 0.11 0.15 -0.04 2.02 2.23 1jjzA16 PRO 11 HG2 -0.00 -0.00 0.14 -0.04 2.03 2.12 1jjzA16 PRO 11 HG3 0.00 0.07 0.14 -0.04 2.03 2.20 1jjzA16 PRO 11 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 1jjzA16 PRO 11 HD3 0.00 0.33 0.33 -0.04 3.65 4.27 1jjzA16 VAL 12 H -0.01 0.46 0.11 -0.55 8.24 8.25 1jjzA16 VAL 12 HA -0.01 0.20 0.73 -0.75 4.13 4.30 1jjzA16 VAL 12 HB -0.01 0.03 0.10 -0.04 2.12 2.20 1jjzA16 VAL 12 HG13 -0.01 0.05 -0.20 -0.04 0.97 0.78 1jjzA16 VAL 12 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.81 1jjzA16 CYS 13 H -0.02 0.11 -0.01 -0.55 8.50 8.04 1jjzA16 CYS 13 HA -0.01 0.16 0.38 -0.75 4.58 4.34 1jjzA16 CYS 13 HB2 -0.03 0.05 -0.07 -0.04 2.97 2.88 1jjzA16 CYS 13 HB3 -0.02 0.02 -0.06 -0.04 2.97 2.86 1jjzA16 GLY 14 H -0.03 0.07 -0.22 -0.55 8.43 7.71 1jjzA16 GLY 14 HA2 -0.03 0.02 0.19 -0.51 4.01 3.68 1jjzA16 GLY 14 HA3 -0.02 0.21 0.51 -0.51 4.01 4.20 1jjzA16 GLU 15 H -0.04 -0.00 -0.41 -0.55 8.60 7.61 1jjzA16 GLU 15 HA -0.05 0.23 1.01 -0.75 4.29 4.72 1jjzA16 GLU 15 HB2 -0.04 -0.13 -0.02 -0.04 2.09 1.86 1jjzA16 GLU 15 HB3 -0.04 0.22 0.11 -0.04 1.99 2.24 1jjzA16 GLU 15 HG2 -0.03 -0.03 -0.49 -0.04 2.34 1.76 1jjzA16 GLU 15 HG3 -0.02 -0.00 -0.13 -0.04 2.34 2.15 1jjzA16 THR 16 H -0.09 0.19 0.17 -0.55 8.28 8.01 1jjzA16 THR 16 HA -0.17 0.01 0.91 -0.75 4.39 4.39 1jjzA16 THR 16 HB -0.19 -0.03 0.05 -0.04 4.32 4.11 1jjzA16 THR 16 HG23 -0.32 -0.00 -0.02 -0.04 1.22 0.83 1jjzA16 CYS 17 H -0.43 0.64 0.13 -0.55 8.50 8.30 1jjzA16 CYS 17 HA -0.11 0.17 0.51 -0.75 4.58 4.40 1jjzA16 CYS 17 HB2 0.01 -0.14 -0.08 -0.04 2.97 2.72 1jjzA16 CYS 17 HB3 -0.06 0.07 -0.24 -0.04 2.97 2.71 1jjzA16 VAL 18 H -0.18 0.22 0.05 -0.55 8.24 7.78 1jjzA16 VAL 18 HA -0.36 0.19 0.63 -0.75 4.13 3.83 1jjzA16 VAL 18 HB 0.02 0.03 0.03 -0.04 2.12 2.15 1jjzA16 VAL 18 HG13 0.25 0.02 0.07 -0.04 0.97 1.27 1jjzA16 VAL 18 HG23 -0.32 0.02 0.03 -0.04 0.95 0.63 1jjzA16 GLY 19 H 0.07 -0.06 -0.11 -0.55 8.43 7.78 1jjzA16 GLY 19 HA2 0.16 0.25 0.71 -0.51 4.01 4.62 1jjzA16 GLY 19 HA3 0.09 0.04 0.24 -0.51 4.01 3.87 1jjzA16 GLY 20 H 0.17 -0.10 -0.44 -0.55 8.43 7.51 1jjzA16 GLY 20 HA2 0.21 0.08 0.16 -0.51 4.01 3.95 1jjzA16 GLY 20 HA3 0.13 0.25 0.65 -0.51 4.01 4.53 1jjzA16 THR 21 H 0.05 -0.08 -0.16 -0.55 8.28 7.54 1jjzA16 THR 21 HA 0.03 0.19 0.81 -0.75 4.39 4.66 1jjzA16 THR 21 HB 0.02 -0.02 0.02 -0.04 4.32 4.31 1jjzA16 THR 21 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.14 1jjzA16 CYS 22 H 0.01 0.19 -0.01 -0.55 8.50 8.14 1jjzA16 CYS 22 HA -0.04 0.33 0.29 -0.75 4.58 4.40 1jjzA16 CYS 22 HB2 -0.02 0.05 -0.03 -0.04 2.97 2.92 1jjzA16 CYS 22 HB3 -0.02 -0.10 -0.01 -0.04 2.97 2.80 1jjzA16 ASN 23 H -0.00 -0.03 -0.64 -0.55 8.53 7.32 1jjzA16 ASN 23 HA -0.00 -0.02 0.21 -0.75 4.76 4.19 1jjzA16 ASN 23 HB2 -0.02 0.13 -0.31 -0.04 2.88 2.63 1jjzA16 ASN 23 HB3 -0.02 0.05 0.23 -0.04 2.79 3.01 1jjzA16 ASN 23 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1jjzA16 ASN 23 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 1jjzA16 THR 24 H -0.01 -0.07 -0.59 -0.55 8.28 7.06 1jjzA16 THR 24 HA -0.01 0.25 0.88 -0.75 4.39 4.75 1jjzA16 THR 24 HB -0.01 0.05 -0.16 -0.04 4.32 4.15 1jjzA16 THR 24 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.01 1jjzA16 PRO 25 HA 0.00 0.08 0.49 -0.51 4.44 4.51 1jjzA16 PRO 25 HB2 -0.00 0.02 0.04 -0.04 2.28 2.31 1jjzA16 PRO 25 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1jjzA16 PRO 25 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 1jjzA16 PRO 25 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 1jjzA16 PRO 25 HD2 -0.01 0.13 0.14 -0.04 3.68 3.90 1jjzA16 PRO 25 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 1jjzA16 GLY 26 H 0.00 0.12 0.14 -0.55 8.43 8.15 1jjzA16 GLY 26 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 1jjzA16 GLY 26 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 1jjzA16 CYS 27 H 0.00 0.12 -0.26 -0.55 8.50 7.82 1jjzA16 CYS 27 HA -0.00 0.21 0.91 -0.75 4.58 4.95 1jjzA16 CYS 27 HB2 -0.01 -0.03 -0.06 -0.04 2.97 2.84 1jjzA16 CYS 27 HB3 -0.00 0.28 -0.31 -0.04 2.97 2.90 1jjzA16 THR 28 H 0.00 0.40 0.16 -0.55 8.28 8.30 1jjzA16 THR 28 HA 0.02 0.22 0.92 -0.75 4.39 4.79 1jjzA16 THR 28 HB 0.01 -0.05 -0.07 -0.04 4.32 4.17 1jjzA16 THR 28 HG23 0.01 -0.08 0.02 -0.04 1.22 1.14 1jjzA16 CYS 29 H 0.02 0.17 -0.16 -0.55 8.50 7.98 1jjzA16 CYS 29 HA 0.02 -0.16 0.28 -0.75 4.58 3.96 1jjzA16 CYS 29 HB2 0.03 -0.16 0.02 -0.04 2.97 2.82 1jjzA16 CYS 29 HB3 0.06 0.12 0.05 -0.04 2.97 3.16 1jjzA16 SER 30 H 0.04 -0.02 0.06 -0.55 8.46 8.00 1jjzA16 SER 30 HA 0.09 0.21 0.97 -0.75 4.49 5.01 1jjzA16 SER 30 HB2 0.06 -0.03 0.12 -0.04 3.95 4.06 1jjzA16 SER 30 HB3 0.04 0.04 0.00 -0.04 3.93 3.97 1jjzA16 TRP 31 H 0.09 -0.22 -0.28 -0.55 7.97 7.01 1jjzA16 TRP 31 HA 0.00 -0.10 0.07 -0.75 4.62 3.83 1jjzA16 TRP 31 HB2 0.00 -0.01 -0.50 -0.04 3.23 2.67 1jjzA16 TRP 31 HB3 0.00 0.09 0.03 -0.04 3.23 3.31 1jjzA16 TRP 31 HD1 0.00 -0.13 -0.07 -0.04 7.22 6.98 1jjzA16 TRP 31 HE1 0.00 -0.04 -0.05 -0.04 10.20 10.06 1jjzA16 TRP 31 HE3 0.00 0.07 -0.07 -0.04 7.59 7.55 1jjzA16 TRP 31 HZ2 0.00 0.09 0.15 -0.04 7.44 7.64 1jjzA16 TRP 31 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.10 1jjzA16 TRP 31 HH2 0.00 -0.01 0.04 -0.04 7.19 7.17 1jjzA16 PRO 32 HA -1.12 0.10 0.33 -0.51 4.44 3.25 1jjzA16 PRO 32 HB2 -0.47 -0.02 -0.02 -0.04 2.28 1.73 1jjzA16 PRO 32 HB3 -0.44 0.06 0.09 -0.04 2.02 1.69 1jjzA16 PRO 32 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 1jjzA16 PRO 32 HG3 0.12 0.06 0.08 -0.04 2.03 2.25 1jjzA16 PRO 32 HD2 0.05 0.08 0.24 -0.04 3.68 4.00 1jjzA16 PRO 32 HD3 0.20 0.18 0.30 -0.04 3.65 4.29 1jjzA16 VAL 33 H -0.08 0.37 -0.14 -0.55 8.24 7.84 1jjzA16 VAL 33 HA -0.20 0.01 1.03 -0.75 4.13 4.21 1jjzA16 VAL 33 HB -0.06 0.14 -0.03 -0.04 2.12 2.13 1jjzA16 VAL 33 HG13 -0.09 0.02 -0.14 -0.04 0.97 0.73 1jjzA16 VAL 33 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.63 1jjzA16 CYS 34 H -0.08 0.42 0.23 -0.55 8.50 8.51 1jjzA16 CYS 34 HA -0.01 -0.18 0.36 -0.75 4.58 3.99 1jjzA16 CYS 34 HB2 -0.01 -0.10 -0.06 -0.04 2.97 2.75 1jjzA16 CYS 34 HB3 -0.04 0.16 0.05 -0.04 2.97 3.09 1jjzA16 THR 35 H 0.00 0.11 -0.01 -0.55 8.28 7.83 1jjzA16 THR 35 HA -0.01 0.11 0.53 -0.75 4.39 4.28 1jjzA16 THR 35 HB 0.01 -0.24 -0.24 -0.04 4.32 3.80 1jjzA16 THR 35 HG23 0.01 0.04 -0.26 -0.04 1.22 0.97 1jjzA16 ARG 36 H -0.00 0.94 0.03 -0.55 8.46 8.88 1jjzA16 ARG 36 HA -0.00 0.21 0.56 -0.75 4.34 4.36 1jjzA16 ARG 36 HB2 -0.00 0.08 0.17 -0.04 1.90 2.11 1jjzA16 ARG 36 HB3 -0.00 0.02 0.09 -0.04 1.80 1.87 1jjzA16 ARG 36 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.63 1jjzA16 ARG 36 HG3 -0.01 -0.02 -0.12 -0.04 1.67 1.48 1jjzA16 ARG 36 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1jjzA16 ARG 36 HD3 -0.00 0.07 -0.00 -0.04 3.22 3.25