============================================================================= 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 19 1.040 -9.098 6.226 -2.708 -99.200 -91.000 TRP6 19 1.020 -11.292 6.147 -1.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA7 CYS 1 HA 0.01 0.12 0.17 -0.75 4.58 4.13 2f2iA7 CYS 1 HB2 0.01 0.16 0.03 -0.04 2.97 3.13 2f2iA7 CYS 1 HB3 0.01 -0.04 -0.02 -0.04 2.97 2.87 2f2iA7 GLY 2 H 0.02 0.28 0.04 -0.55 8.43 8.22 2f2iA7 GLY 2 HA2 0.02 -0.02 0.29 -0.51 4.01 3.79 2f2iA7 GLY 2 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 2f2iA7 GLU 3 H 0.01 0.04 -0.31 -0.55 8.60 7.80 2f2iA7 GLU 3 HA -0.00 0.18 0.55 -0.75 4.29 4.26 2f2iA7 GLU 3 HB2 0.00 -0.08 -0.04 -0.04 2.09 1.93 2f2iA7 GLU 3 HB3 -0.00 -0.02 0.17 -0.04 1.99 2.10 2f2iA7 GLU 3 HG2 0.00 0.09 -0.02 -0.04 2.34 2.37 2f2iA7 GLU 3 HG3 0.00 0.04 -0.16 -0.04 2.34 2.18 2f2iA7 THR 4 H -0.01 0.12 0.20 -0.55 8.28 8.04 2f2iA7 THR 4 HA -0.02 0.61 0.92 -0.75 4.39 5.14 2f2iA7 THR 4 HB -0.04 -0.06 0.03 -0.04 4.32 4.21 2f2iA7 THR 4 HG23 -0.04 0.09 0.04 -0.04 1.22 1.26 2f2iA7 CYS 5 H -0.04 0.27 0.07 -0.55 8.50 8.25 2f2iA7 CYS 5 HA -0.01 0.50 0.95 -0.75 4.58 5.26 2f2iA7 CYS 5 HB2 -0.01 -0.44 -0.19 -0.04 2.97 2.29 2f2iA7 CYS 5 HB3 -0.00 0.23 -0.55 -0.04 2.97 2.60 2f2iA7 VAL 6 H -0.02 0.39 0.09 -0.55 8.24 8.16 2f2iA7 VAL 6 HA -0.03 0.16 0.66 -0.75 4.13 4.17 2f2iA7 VAL 6 HB -0.01 0.02 0.22 -0.04 2.12 2.31 2f2iA7 VAL 6 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 2f2iA7 VAL 6 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 2f2iA7 GLY 7 H -0.02 0.48 -0.09 -0.55 8.43 8.25 2f2iA7 GLY 7 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 2f2iA7 GLY 7 HA3 -0.01 0.22 0.69 -0.51 4.01 4.40 2f2iA7 GLY 8 H -0.01 0.02 -0.28 -0.55 8.43 7.61 2f2iA7 GLY 8 HA2 0.01 -0.04 0.18 -0.51 4.01 3.65 2f2iA7 GLY 8 HA3 0.01 0.27 0.71 -0.51 4.01 4.49 2f2iA7 THR 9 H -0.00 -0.07 -0.48 -0.55 8.28 7.18 2f2iA7 THR 9 HA 0.00 0.19 0.64 -0.75 4.39 4.47 2f2iA7 THR 9 HB -0.00 0.07 -0.10 -0.04 4.32 4.25 2f2iA7 THR 9 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.11 2f2iA7 CYS 10 H 0.00 0.26 0.15 -0.55 8.50 8.37 2f2iA7 CYS 10 HA -0.00 0.19 0.84 -0.75 4.58 4.86 2f2iA7 CYS 10 HB2 0.01 0.14 0.03 -0.04 2.97 3.10 2f2iA7 CYS 10 HB3 0.00 -0.05 -0.07 -0.04 2.97 2.81 2f2iA7 ASN 11 H -0.00 0.11 0.11 -0.55 8.53 8.20 2f2iA7 ASN 11 HA -0.00 0.12 0.52 -0.75 4.76 4.65 2f2iA7 ASN 11 HB2 -0.00 -0.06 0.14 -0.04 2.88 2.92 2f2iA7 ASN 11 HB3 -0.00 0.03 0.01 -0.04 2.79 2.79 2f2iA7 ASN 11 HD21 -0.00 -0.03 0.11 -0.04 7.03 7.06 2f2iA7 ASN 11 HD22 -0.01 0.03 0.05 -0.04 7.74 7.77 2f2iA7 THR 12 H 0.00 0.01 0.03 -0.55 8.28 7.77 2f2iA7 THR 12 HA 0.00 0.16 0.53 -0.75 4.39 4.33 2f2iA7 THR 12 HB 0.00 -0.06 0.02 -0.04 4.32 4.25 2f2iA7 THR 12 HG23 0.00 0.03 -0.03 -0.04 1.22 1.19 2f2iA7 PRO 13 HA 0.00 0.03 0.39 -0.51 4.44 4.35 2f2iA7 PRO 13 HB2 0.00 0.02 0.02 -0.04 2.28 2.27 2f2iA7 PRO 13 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2f2iA7 PRO 13 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 2f2iA7 PRO 13 HG3 0.00 0.04 0.11 -0.04 2.03 2.15 2f2iA7 PRO 13 HD2 0.00 0.03 0.25 -0.04 3.68 3.93 2f2iA7 PRO 13 HD3 0.00 0.29 0.29 -0.04 3.65 4.20 2f2iA7 GLY 14 H 0.01 0.18 0.13 -0.55 8.43 8.21 2f2iA7 GLY 14 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 2f2iA7 GLY 14 HA3 0.01 0.21 0.82 -0.51 4.01 4.54 2f2iA7 CYS 15 H 0.01 0.43 -0.22 -0.55 8.50 8.17 2f2iA7 CYS 15 HA 0.01 0.31 0.69 -0.75 4.58 4.83 2f2iA7 CYS 15 HB2 0.01 0.03 0.05 -0.04 2.97 3.01 2f2iA7 CYS 15 HB3 0.01 -0.09 -0.22 -0.04 2.97 2.63 2f2iA7 THR 16 H 0.02 0.76 0.35 -0.55 8.28 8.85 2f2iA7 THR 16 HA 0.01 0.12 0.77 -0.75 4.39 4.54 2f2iA7 THR 16 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 2f2iA7 THR 16 HG23 0.02 0.00 -0.22 -0.04 1.22 0.99 2f2iA7 CYS 17 H 0.02 0.20 0.10 -0.55 8.50 8.27 2f2iA7 CYS 17 HA 0.03 0.09 0.18 -0.75 4.58 4.11 2f2iA7 CYS 17 HB2 0.01 0.05 -0.26 -0.04 2.97 2.73 2f2iA7 CYS 17 HB3 0.02 0.08 0.10 -0.04 2.97 3.13 2f2iA7 SER 18 H 0.06 0.70 0.15 -0.55 8.46 8.82 2f2iA7 SER 18 HA 0.11 0.04 0.69 -0.75 4.49 4.57 2f2iA7 SER 18 HB2 0.10 -0.01 -0.01 -0.04 3.95 3.98 2f2iA7 SER 18 HB3 0.06 0.05 -0.12 -0.04 3.93 3.88 2f2iA7 TRP 19 H 0.27 0.17 0.10 -0.55 7.97 7.96 2f2iA7 TRP 19 HA 0.00 0.04 0.34 -0.75 4.62 4.24 2f2iA7 TRP 19 HB2 0.00 -0.03 -0.10 -0.04 3.23 3.06 2f2iA7 TRP 19 HB3 0.00 0.19 0.13 -0.04 3.23 3.50 2f2iA7 TRP 19 HD1 0.00 0.04 0.05 -0.04 7.22 7.27 2f2iA7 TRP 19 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 2f2iA7 TRP 19 HE3 0.00 -0.05 0.06 -0.04 7.59 7.56 2f2iA7 TRP 19 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 2f2iA7 TRP 19 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.09 2f2iA7 TRP 19 HH2 0.00 0.00 0.00 -0.04 7.19 7.15 2f2iA7 ASP 20 H 0.02 0.01 -0.20 -0.55 8.40 7.68 2f2iA7 ASP 20 HA -0.06 -0.08 0.26 -0.75 4.63 4.00 2f2iA7 ASP 20 HB2 -0.26 -0.05 -0.04 -0.04 2.71 2.32 2f2iA7 ASP 20 HB3 -0.33 0.30 0.02 -0.04 2.70 2.65 2f2iA7 LYS 21 H 0.06 0.18 -0.70 -0.55 8.42 7.41 2f2iA7 LYS 21 HA 0.01 0.64 0.97 -0.75 4.32 5.19 2f2iA7 LYS 21 HB2 0.09 0.05 0.01 -0.04 1.87 1.98 2f2iA7 LYS 21 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 2f2iA7 LYS 21 HG2 0.02 0.14 -0.39 -0.04 1.46 1.19 2f2iA7 LYS 21 HG3 0.09 -0.07 -0.06 -0.04 1.46 1.38 2f2iA7 LYS 21 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2f2iA7 LYS 21 HD3 -0.01 0.25 -0.01 -0.04 1.68 1.87 2f2iA7 LYS 21 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 2f2iA7 LYS 21 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2f2iA7 CYS 22 H 0.02 0.51 -0.06 -0.55 8.50 8.42 2f2iA7 CYS 22 HA 0.03 0.30 0.46 -0.75 4.58 4.61 2f2iA7 CYS 22 HB2 0.01 -0.14 -0.03 -0.04 2.97 2.78 2f2iA7 CYS 22 HB3 0.01 0.05 -0.37 -0.04 2.97 2.62 2f2iA7 THR 23 H 0.03 0.79 0.30 -0.55 8.28 8.85 2f2iA7 THR 23 HA 0.02 0.12 0.80 -0.75 4.39 4.57 2f2iA7 THR 23 HB 0.02 -0.12 -0.24 -0.04 4.32 3.94 2f2iA7 THR 23 HG23 0.04 0.01 -0.28 -0.04 1.22 0.95 2f2iA7 ARG 24 H 0.01 0.81 0.30 -0.55 8.46 9.03 2f2iA7 ARG 24 HA 0.01 0.22 1.01 -0.75 4.34 4.82 2f2iA7 ARG 24 HB2 0.01 0.01 -0.17 -0.04 1.90 1.71 2f2iA7 ARG 24 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 2f2iA7 ARG 24 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.51 2f2iA7 ARG 24 HG3 0.01 0.13 -0.03 -0.04 1.67 1.74 2f2iA7 ARG 24 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 2f2iA7 ARG 24 HD3 0.01 0.00 -0.04 -0.04 3.22 3.14 2f2iA7 ASN 25 H 0.01 0.24 0.18 -0.55 8.53 8.41 2f2iA7 ASN 25 HA 0.01 0.04 0.34 -0.75 4.76 4.39 2f2iA7 ASN 25 HB2 0.01 0.19 0.01 -0.04 2.88 3.04 2f2iA7 ASN 25 HB3 0.00 0.01 0.20 -0.04 2.79 2.97 2f2iA7 ASN 25 HD21 0.01 0.06 -0.13 -0.04 7.03 6.92 2f2iA7 ASN 25 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 2f2iA7 GLY 26 H 0.01 0.02 -0.31 -0.55 8.43 7.61 2f2iA7 GLY 26 HA2 0.01 -0.02 0.19 -0.51 4.01 3.68 2f2iA7 GLY 26 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 2f2iA7 LEU 27 H 0.01 0.19 -0.46 -0.55 8.37 7.56 2f2iA7 LEU 27 HA 0.01 0.21 0.79 -0.75 4.35 4.61 2f2iA7 LEU 27 HB2 0.01 0.08 -0.23 -0.04 1.64 1.45 2f2iA7 LEU 27 HB3 0.01 -0.00 0.03 -0.04 1.64 1.64 2f2iA7 LEU 27 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 2f2iA7 LEU 27 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.67 2f2iA7 LEU 27 HD23 0.01 0.02 0.08 -0.04 0.89 0.95 2f2iA7 PRO 28 HA 0.02 0.02 0.46 -0.51 4.44 4.43 2f2iA7 PRO 28 HB2 0.02 0.06 0.24 -0.04 2.28 2.56 2f2iA7 PRO 28 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 2f2iA7 PRO 28 HG2 0.03 0.05 0.07 -0.04 2.03 2.13 2f2iA7 PRO 28 HG3 0.03 0.03 0.00 -0.04 2.03 2.05 2f2iA7 PRO 28 HD2 0.02 0.13 0.11 -0.04 3.68 3.90 2f2iA7 PRO 28 HD3 0.02 0.18 0.14 -0.04 3.65 3.94 2f2iA7 VAL 29 H 0.01 0.41 0.31 -0.55 8.24 8.42 2f2iA7 VAL 29 HA 0.01 0.07 0.41 -0.75 4.13 3.87 2f2iA7 VAL 29 HB 0.01 -0.00 0.10 -0.04 2.12 2.18 2f2iA7 VAL 29 HG13 0.01 -0.02 0.01 -0.04 0.97 0.92 2f2iA7 VAL 29 HG23 0.01 -0.04 -0.12 -0.04 0.95 0.76