============================================================================= 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 8.352 -2.283 3.452 -99.200 -91.000 TRP6 24 1.020 9.471 -4.243 2.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjzA17 ASN 8 H 0.01 0.27 -0.57 -0.55 8.53 7.69 1jjzA17 ASN 8 HA 0.01 0.03 -0.01 -0.75 4.76 4.04 1jjzA17 ASN 8 HB2 0.00 0.05 -0.03 -0.04 2.88 2.86 1jjzA17 ASN 8 HB3 0.01 0.04 0.08 -0.04 2.79 2.88 1jjzA17 ASN 8 HD21 0.01 0.02 -0.06 -0.04 7.03 6.95 1jjzA17 ASN 8 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.66 1jjzA17 GLY 9 H 0.01 -0.26 -0.10 -0.55 8.43 7.53 1jjzA17 GLY 9 HA2 0.01 0.21 0.68 -0.51 4.01 4.40 1jjzA17 GLY 9 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1jjzA17 LEU 10 H 0.00 0.15 0.20 -0.55 8.37 8.18 1jjzA17 LEU 10 HA 0.00 0.33 0.95 -0.75 4.35 4.88 1jjzA17 LEU 10 HB2 -0.00 -0.03 -0.02 -0.04 1.64 1.56 1jjzA17 LEU 10 HB3 0.00 0.10 0.07 -0.04 1.64 1.77 1jjzA17 LEU 10 HG 0.00 -0.08 -0.28 -0.04 1.64 1.24 1jjzA17 LEU 10 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1jjzA17 LEU 10 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1jjzA17 PRO 11 HA -0.01 0.04 0.56 -0.51 4.44 4.53 1jjzA17 PRO 11 HB2 -0.01 0.03 0.18 -0.04 2.28 2.44 1jjzA17 PRO 11 HB3 -0.00 0.08 0.02 -0.04 2.02 2.07 1jjzA17 PRO 11 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 1jjzA17 PRO 11 HG3 0.01 0.09 0.08 -0.04 2.03 2.16 1jjzA17 PRO 11 HD2 0.00 0.12 0.13 -0.04 3.68 3.89 1jjzA17 PRO 11 HD3 0.01 0.20 0.22 -0.04 3.65 4.03 1jjzA17 VAL 12 H -0.01 0.34 0.27 -0.55 8.24 8.29 1jjzA17 VAL 12 HA -0.01 0.22 0.80 -0.75 4.13 4.38 1jjzA17 VAL 12 HB -0.01 0.05 0.10 -0.04 2.12 2.22 1jjzA17 VAL 12 HG13 -0.01 0.04 -0.24 -0.04 0.97 0.72 1jjzA17 VAL 12 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 1jjzA17 CYS 13 H -0.01 0.15 0.12 -0.55 8.50 8.20 1jjzA17 CYS 13 HA -0.01 0.13 0.25 -0.75 4.58 4.19 1jjzA17 CYS 13 HB2 -0.01 -0.10 -0.41 -0.04 2.97 2.40 1jjzA17 CYS 13 HB3 -0.03 0.23 -0.11 -0.04 2.97 3.03 1jjzA17 GLY 14 H -0.03 0.08 -0.29 -0.55 8.43 7.65 1jjzA17 GLY 14 HA2 -0.03 0.01 0.20 -0.51 4.01 3.68 1jjzA17 GLY 14 HA3 -0.02 0.21 0.62 -0.51 4.01 4.32 1jjzA17 GLU 15 H -0.04 -0.01 -0.21 -0.55 8.60 7.80 1jjzA17 GLU 15 HA -0.05 0.25 0.90 -0.75 4.29 4.64 1jjzA17 GLU 15 HB2 -0.03 0.00 -0.21 -0.04 2.09 1.81 1jjzA17 GLU 15 HB3 -0.04 0.03 -0.01 -0.04 1.99 1.93 1jjzA17 GLU 15 HG2 -0.03 0.20 0.06 -0.04 2.34 2.53 1jjzA17 GLU 15 HG3 -0.05 -0.17 0.19 -0.04 2.34 2.28 1jjzA17 THR 16 H -0.08 0.27 0.22 -0.55 8.28 8.13 1jjzA17 THR 16 HA -0.17 0.03 1.07 -0.75 4.39 4.57 1jjzA17 THR 16 HB -0.19 -0.04 0.05 -0.04 4.32 4.11 1jjzA17 THR 16 HG23 -0.32 -0.01 0.06 -0.04 1.22 0.91 1jjzA17 CYS 17 H -0.43 0.57 0.08 -0.55 8.50 8.18 1jjzA17 CYS 17 HA -0.10 0.20 0.50 -0.75 4.58 4.43 1jjzA17 CYS 17 HB2 0.01 -0.14 -0.10 -0.04 2.97 2.71 1jjzA17 CYS 17 HB3 -0.06 0.06 -0.34 -0.04 2.97 2.59 1jjzA17 VAL 18 H -0.20 0.23 0.05 -0.55 8.24 7.77 1jjzA17 VAL 18 HA -0.44 0.17 0.55 -0.75 4.13 3.66 1jjzA17 VAL 18 HB 0.00 0.03 0.04 -0.04 2.12 2.15 1jjzA17 VAL 18 HG13 0.25 0.02 0.08 -0.04 0.97 1.28 1jjzA17 VAL 18 HG23 -0.34 0.02 0.05 -0.04 0.95 0.63 1jjzA17 GLY 19 H 0.07 -0.09 -0.19 -0.55 8.43 7.67 1jjzA17 GLY 19 HA2 0.17 0.27 0.76 -0.51 4.01 4.70 1jjzA17 GLY 19 HA3 0.09 0.04 0.23 -0.51 4.01 3.86 1jjzA17 GLY 20 H 0.15 -0.13 -0.38 -0.55 8.43 7.52 1jjzA17 GLY 20 HA2 0.18 0.06 0.20 -0.51 4.01 3.94 1jjzA17 GLY 20 HA3 0.12 0.26 0.70 -0.51 4.01 4.58 1jjzA17 THR 21 H 0.04 -0.08 -0.10 -0.55 8.28 7.58 1jjzA17 THR 21 HA 0.02 0.19 0.89 -0.75 4.39 4.74 1jjzA17 THR 21 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 1jjzA17 THR 21 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1jjzA17 CYS 22 H 0.01 0.18 -0.02 -0.55 8.50 8.13 1jjzA17 CYS 22 HA -0.04 0.37 0.33 -0.75 4.58 4.49 1jjzA17 CYS 22 HB2 -0.02 0.03 -0.08 -0.04 2.97 2.86 1jjzA17 CYS 22 HB3 -0.01 -0.10 -0.04 -0.04 2.97 2.78 1jjzA17 ASN 23 H -0.00 0.04 -0.25 -0.55 8.53 7.77 1jjzA17 ASN 23 HA -0.00 0.00 0.21 -0.75 4.76 4.21 1jjzA17 ASN 23 HB2 -0.02 0.20 -0.45 -0.04 2.88 2.57 1jjzA17 ASN 23 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 1jjzA17 ASN 23 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1jjzA17 ASN 23 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.67 1jjzA17 THR 24 H -0.01 -0.16 -0.63 -0.55 8.28 6.93 1jjzA17 THR 24 HA -0.01 0.27 0.79 -0.75 4.39 4.69 1jjzA17 THR 24 HB -0.01 -0.09 -0.20 -0.04 4.32 3.97 1jjzA17 THR 24 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.13 1jjzA17 PRO 25 HA -0.00 0.03 0.53 -0.51 4.44 4.48 1jjzA17 PRO 25 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.25 1jjzA17 PRO 25 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1jjzA17 PRO 25 HG2 -0.00 0.06 0.06 -0.04 2.03 2.11 1jjzA17 PRO 25 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 1jjzA17 PRO 25 HD2 -0.01 0.13 0.15 -0.04 3.68 3.91 1jjzA17 PRO 25 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 1jjzA17 GLY 26 H 0.00 0.11 0.17 -0.55 8.43 8.16 1jjzA17 GLY 26 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 1jjzA17 GLY 26 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 1jjzA17 CYS 27 H 0.00 0.11 -0.15 -0.55 8.50 7.91 1jjzA17 CYS 27 HA -0.00 0.37 0.97 -0.75 4.58 5.16 1jjzA17 CYS 27 HB2 -0.01 -0.01 -0.13 -0.04 2.97 2.78 1jjzA17 CYS 27 HB3 -0.01 0.09 -0.42 -0.04 2.97 2.59 1jjzA17 THR 28 H 0.00 0.34 0.16 -0.55 8.28 8.23 1jjzA17 THR 28 HA 0.02 0.17 0.81 -0.75 4.39 4.64 1jjzA17 THR 28 HB 0.01 0.06 -0.25 -0.04 4.32 4.11 1jjzA17 THR 28 HG23 0.02 -0.05 -0.03 -0.04 1.22 1.12 1jjzA17 CYS 29 H 0.03 0.17 -0.02 -0.55 8.50 8.13 1jjzA17 CYS 29 HA 0.02 -0.16 0.27 -0.75 4.58 3.96 1jjzA17 CYS 29 HB2 0.04 -0.10 0.02 -0.04 2.97 2.90 1jjzA17 CYS 29 HB3 0.07 0.12 0.08 -0.04 2.97 3.21 1jjzA17 SER 30 H 0.05 -0.09 0.12 -0.55 8.46 7.99 1jjzA17 SER 30 HA 0.09 0.22 0.99 -0.75 4.49 5.03 1jjzA17 SER 30 HB2 0.04 -0.01 0.04 -0.04 3.95 3.98 1jjzA17 SER 30 HB3 0.04 0.07 0.13 -0.04 3.93 4.13 1jjzA17 TRP 31 H 0.08 -0.23 -0.26 -0.55 7.97 7.02 1jjzA17 TRP 31 HA 0.00 -0.13 0.06 -0.75 4.62 3.79 1jjzA17 TRP 31 HB2 0.00 -0.01 -0.52 -0.04 3.23 2.67 1jjzA17 TRP 31 HB3 0.00 0.10 0.02 -0.04 3.23 3.31 1jjzA17 TRP 31 HD1 0.00 -0.11 -0.08 -0.04 7.22 7.00 1jjzA17 TRP 31 HE1 0.00 -0.00 -0.04 -0.04 10.20 10.12 1jjzA17 TRP 31 HE3 0.00 0.07 -0.07 -0.04 7.59 7.55 1jjzA17 TRP 31 HZ2 0.00 0.10 0.15 -0.04 7.44 7.65 1jjzA17 TRP 31 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 1jjzA17 TRP 31 HH2 0.00 -0.01 0.04 -0.04 7.19 7.18 1jjzA17 PRO 32 HA -1.02 0.09 0.32 -0.51 4.44 3.32 1jjzA17 PRO 32 HB2 -0.43 -0.00 -0.00 -0.04 2.28 1.80 1jjzA17 PRO 32 HB3 -0.32 0.06 0.09 -0.04 2.02 1.82 1jjzA17 PRO 32 HG2 -0.03 0.03 0.05 -0.04 2.03 2.03 1jjzA17 PRO 32 HG3 0.13 0.06 0.08 -0.04 2.03 2.26 1jjzA17 PRO 32 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 1jjzA17 PRO 32 HD3 0.20 0.18 0.29 -0.04 3.65 4.29 1jjzA17 VAL 33 H -0.07 0.36 -0.19 -0.55 8.24 7.79 1jjzA17 VAL 33 HA -0.20 0.04 1.08 -0.75 4.13 4.29 1jjzA17 VAL 33 HB -0.06 0.11 -0.03 -0.04 2.12 2.10 1jjzA17 VAL 33 HG13 -0.11 -0.00 -0.03 -0.04 0.97 0.78 1jjzA17 VAL 33 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.78 1jjzA17 CYS 34 H -0.08 0.37 0.12 -0.55 8.50 8.36 1jjzA17 CYS 34 HA -0.01 -0.06 0.55 -0.75 4.58 4.31 1jjzA17 CYS 34 HB2 -0.01 -0.07 -0.24 -0.04 2.97 2.62 1jjzA17 CYS 34 HB3 -0.04 -0.03 -0.14 -0.04 2.97 2.72 1jjzA17 THR 35 H 0.00 0.27 0.10 -0.55 8.28 8.10 1jjzA17 THR 35 HA -0.01 0.01 0.91 -0.75 4.39 4.55 1jjzA17 THR 35 HB 0.00 0.08 -0.48 -0.04 4.32 3.88 1jjzA17 THR 35 HG23 0.01 0.06 -0.33 -0.04 1.22 0.92 1jjzA17 ARG 36 H -0.00 0.41 0.15 -0.55 8.46 8.47 1jjzA17 ARG 36 HA 0.00 0.44 0.84 -0.75 4.34 4.87 1jjzA17 ARG 36 HB2 -0.00 -0.07 0.09 -0.04 1.90 1.88 1jjzA17 ARG 36 HB3 -0.00 0.02 0.07 -0.04 1.80 1.85 1jjzA17 ARG 36 HG2 -0.00 0.10 0.08 -0.04 1.67 1.81 1jjzA17 ARG 36 HG3 -0.00 0.06 -0.04 -0.04 1.67 1.65 1jjzA17 ARG 36 HD2 -0.01 0.08 -0.06 -0.04 3.22 3.20 1jjzA17 ARG 36 HD3 -0.00 -0.09 -0.08 -0.04 3.22 3.01