============================================================================= 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 -7.329 7.748 0.625 -99.200 -91.000 TRP6 19 1.020 -8.438 9.454 -0.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA18 CYS 1 HA 0.00 0.13 0.17 -0.75 4.58 4.12 2f2iA18 CYS 1 HB2 0.00 -0.04 -0.05 -0.04 2.97 2.84 2f2iA18 CYS 1 HB3 0.00 -0.00 -0.03 -0.04 2.97 2.90 2f2iA18 GLY 2 H -0.00 0.18 -0.01 -0.55 8.43 8.05 2f2iA18 GLY 2 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 2f2iA18 GLY 2 HA3 0.00 0.10 0.44 -0.51 4.01 4.04 2f2iA18 GLU 3 H 0.01 0.04 -0.29 -0.55 8.60 7.80 2f2iA18 GLU 3 HA 0.01 0.20 0.61 -0.75 4.29 4.35 2f2iA18 GLU 3 HB2 0.01 -0.06 -0.04 -0.04 2.09 1.96 2f2iA18 GLU 3 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 2f2iA18 GLU 3 HG2 0.01 0.10 -0.03 -0.04 2.34 2.37 2f2iA18 GLU 3 HG3 0.01 0.08 -0.15 -0.04 2.34 2.23 2f2iA18 THR 4 H 0.01 0.22 0.21 -0.55 8.28 8.17 2f2iA18 THR 4 HA 0.03 0.15 0.89 -0.75 4.39 4.70 2f2iA18 THR 4 HB 0.02 0.05 0.03 -0.04 4.32 4.38 2f2iA18 THR 4 HG23 0.02 0.07 -0.06 -0.04 1.22 1.21 2f2iA18 CYS 5 H 0.03 0.24 -0.18 -0.55 8.50 8.04 2f2iA18 CYS 5 HA 0.02 0.61 0.91 -0.75 4.58 5.36 2f2iA18 CYS 5 HB2 0.02 -0.43 -0.29 -0.04 2.97 2.23 2f2iA18 CYS 5 HB3 0.02 0.13 -0.63 -0.04 2.97 2.45 2f2iA18 VAL 6 H 0.01 0.51 0.15 -0.55 8.24 8.36 2f2iA18 VAL 6 HA 0.01 0.18 0.64 -0.75 4.13 4.20 2f2iA18 VAL 6 HB 0.01 -0.00 0.22 -0.04 2.12 2.30 2f2iA18 VAL 6 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 2f2iA18 VAL 6 HG23 0.01 0.04 0.01 -0.04 0.95 0.96 2f2iA18 GLY 7 H 0.01 0.52 -0.19 -0.55 8.43 8.23 2f2iA18 GLY 7 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 2f2iA18 GLY 7 HA3 0.00 0.19 0.61 -0.51 4.01 4.30 2f2iA18 GLY 8 H 0.01 0.00 -0.37 -0.55 8.43 7.52 2f2iA18 GLY 8 HA2 0.02 -0.02 0.20 -0.51 4.01 3.69 2f2iA18 GLY 8 HA3 0.01 0.30 0.81 -0.51 4.01 4.62 2f2iA18 THR 9 H 0.01 0.04 -0.47 -0.55 8.28 7.31 2f2iA18 THR 9 HA 0.01 0.18 0.64 -0.75 4.39 4.46 2f2iA18 THR 9 HB 0.01 0.08 -0.09 -0.04 4.32 4.27 2f2iA18 THR 9 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2f2iA18 CYS 10 H 0.01 0.25 0.15 -0.55 8.50 8.36 2f2iA18 CYS 10 HA 0.01 0.15 0.77 -0.75 4.58 4.77 2f2iA18 CYS 10 HB2 0.01 0.13 0.03 -0.04 2.97 3.10 2f2iA18 CYS 10 HB3 0.01 -0.03 -0.10 -0.04 2.97 2.81 2f2iA18 ASN 11 H 0.01 0.10 0.09 -0.55 8.53 8.18 2f2iA18 ASN 11 HA 0.01 0.13 0.51 -0.75 4.76 4.65 2f2iA18 ASN 11 HB2 0.01 0.03 0.08 -0.04 2.88 2.95 2f2iA18 ASN 11 HB3 0.01 -0.07 0.17 -0.04 2.79 2.86 2f2iA18 ASN 11 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 2f2iA18 ASN 11 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 2f2iA18 THR 12 H 0.01 0.01 0.03 -0.55 8.28 7.77 2f2iA18 THR 12 HA 0.00 0.17 0.52 -0.75 4.39 4.32 2f2iA18 THR 12 HB 0.00 -0.08 0.06 -0.04 4.32 4.26 2f2iA18 THR 12 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 2f2iA18 PRO 13 HA 0.01 0.03 0.38 -0.51 4.44 4.34 2f2iA18 PRO 13 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2f2iA18 PRO 13 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2f2iA18 PRO 13 HG2 0.00 0.01 0.11 -0.04 2.03 2.12 2f2iA18 PRO 13 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 2f2iA18 PRO 13 HD2 0.00 0.06 0.22 -0.04 3.68 3.91 2f2iA18 PRO 13 HD3 0.00 0.31 0.37 -0.04 3.65 4.30 2f2iA18 GLY 14 H 0.01 0.19 0.14 -0.55 8.43 8.21 2f2iA18 GLY 14 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2f2iA18 GLY 14 HA3 0.00 0.22 0.85 -0.51 4.01 4.57 2f2iA18 CYS 15 H 0.01 0.44 -0.14 -0.55 8.50 8.26 2f2iA18 CYS 15 HA 0.01 0.30 0.72 -0.75 4.58 4.86 2f2iA18 CYS 15 HB2 0.01 -0.01 0.03 -0.04 2.97 2.96 2f2iA18 CYS 15 HB3 0.01 -0.08 -0.25 -0.04 2.97 2.61 2f2iA18 THR 16 H 0.01 0.61 0.35 -0.55 8.28 8.70 2f2iA18 THR 16 HA 0.02 0.11 0.73 -0.75 4.39 4.50 2f2iA18 THR 16 HB 0.02 0.01 0.03 -0.04 4.32 4.34 2f2iA18 THR 16 HG23 0.02 -0.03 0.00 -0.04 1.22 1.17 2f2iA18 CYS 17 H 0.03 0.18 0.13 -0.55 8.50 8.29 2f2iA18 CYS 17 HA 0.04 0.15 0.41 -0.75 4.58 4.44 2f2iA18 CYS 17 HB2 0.03 0.04 -0.19 -0.04 2.97 2.80 2f2iA18 CYS 17 HB3 0.03 0.07 0.14 -0.04 2.97 3.17 2f2iA18 SER 18 H 0.09 0.98 0.34 -0.55 8.46 9.32 2f2iA18 SER 18 HA 0.17 0.04 0.66 -0.75 4.49 4.60 2f2iA18 SER 18 HB2 0.11 0.04 -0.03 -0.04 3.95 4.03 2f2iA18 SER 18 HB3 0.29 -0.01 -0.01 -0.04 3.93 4.16 2f2iA18 TRP 19 H 0.22 0.17 0.12 -0.55 7.97 7.93 2f2iA18 TRP 19 HA 0.00 0.04 0.33 -0.75 4.62 4.24 2f2iA18 TRP 19 HB2 0.00 0.18 -0.13 -0.04 3.23 3.24 2f2iA18 TRP 19 HB3 0.00 0.03 0.20 -0.04 3.23 3.42 2f2iA18 TRP 19 HD1 0.00 -0.12 -0.09 -0.04 7.22 6.96 2f2iA18 TRP 19 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 2f2iA18 TRP 19 HE3 0.00 0.02 0.02 -0.04 7.59 7.59 2f2iA18 TRP 19 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 2f2iA18 TRP 19 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 2f2iA18 TRP 19 HH2 0.00 0.00 0.00 -0.04 7.19 7.15 2f2iA18 ASP 20 H 0.08 0.02 -0.20 -0.55 8.40 7.76 2f2iA18 ASP 20 HA 0.05 -0.06 0.25 -0.75 4.63 4.12 2f2iA18 ASP 20 HB2 0.07 0.24 0.10 -0.04 2.71 3.08 2f2iA18 ASP 20 HB3 0.04 -0.01 0.20 -0.04 2.70 2.89 2f2iA18 LYS 21 H 0.12 0.26 -0.51 -0.55 8.42 7.72 2f2iA18 LYS 21 HA 0.05 0.08 0.84 -0.75 4.32 4.53 2f2iA18 LYS 21 HB2 0.08 0.07 -0.08 -0.04 1.87 1.90 2f2iA18 LYS 21 HB3 0.04 0.01 -0.02 -0.04 1.79 1.77 2f2iA18 LYS 21 HG2 0.04 0.08 0.03 -0.04 1.46 1.57 2f2iA18 LYS 21 HG3 0.06 0.12 -0.32 -0.04 1.46 1.28 2f2iA18 LYS 21 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2f2iA18 LYS 21 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 2f2iA18 LYS 21 HE2 0.12 0.03 -0.02 -0.04 2.99 3.08 2f2iA18 LYS 21 HE3 0.08 -0.09 -0.00 -0.04 2.99 2.94 2f2iA18 CYS 22 H 0.03 0.69 -0.11 -0.55 8.50 8.56 2f2iA18 CYS 22 HA 0.03 0.29 0.63 -0.75 4.58 4.77 2f2iA18 CYS 22 HB2 0.01 -0.13 -0.07 -0.04 2.97 2.74 2f2iA18 CYS 22 HB3 0.02 0.07 -0.30 -0.04 2.97 2.71 2f2iA18 THR 23 H 0.02 0.80 0.26 -0.55 8.28 8.81 2f2iA18 THR 23 HA -0.00 0.11 0.77 -0.75 4.39 4.52 2f2iA18 THR 23 HB -0.02 -0.09 -0.36 -0.04 4.32 3.81 2f2iA18 THR 23 HG23 -0.02 0.03 -0.31 -0.04 1.22 0.88 2f2iA18 ARG 24 H -0.01 0.85 0.28 -0.55 8.46 9.02 2f2iA18 ARG 24 HA 0.00 0.21 1.03 -0.75 4.34 4.83 2f2iA18 ARG 24 HB2 -0.00 -0.01 -0.12 -0.04 1.90 1.72 2f2iA18 ARG 24 HB3 -0.01 0.03 0.16 -0.04 1.80 1.94 2f2iA18 ARG 24 HG2 0.00 0.13 -0.06 -0.04 1.67 1.70 2f2iA18 ARG 24 HG3 -0.00 0.01 -0.08 -0.04 1.67 1.57 2f2iA18 ARG 24 HD2 -0.00 -0.02 -0.21 -0.04 3.22 2.96 2f2iA18 ARG 24 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 2f2iA18 ASN 25 H -0.00 0.25 0.18 -0.55 8.53 8.41 2f2iA18 ASN 25 HA -0.00 0.04 0.34 -0.75 4.76 4.39 2f2iA18 ASN 25 HB2 -0.00 -0.02 -0.15 -0.04 2.88 2.66 2f2iA18 ASN 25 HB3 -0.01 0.13 0.19 -0.04 2.79 3.06 2f2iA18 ASN 25 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 2f2iA18 ASN 25 HD22 -0.01 0.02 0.18 -0.04 7.74 7.90 2f2iA18 GLY 26 H -0.01 0.02 -0.34 -0.55 8.43 7.55 2f2iA18 GLY 26 HA2 -0.02 -0.02 0.20 -0.51 4.01 3.67 2f2iA18 GLY 26 HA3 -0.02 0.15 0.53 -0.51 4.01 4.17 2f2iA18 LEU 27 H -0.02 0.34 -0.42 -0.55 8.37 7.73 2f2iA18 LEU 27 HA -0.05 0.21 0.77 -0.75 4.35 4.52 2f2iA18 LEU 27 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.57 2f2iA18 LEU 27 HB3 -0.03 0.06 -0.18 -0.04 1.64 1.44 2f2iA18 LEU 27 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 2f2iA18 LEU 27 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2f2iA18 LEU 27 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 2f2iA18 PRO 28 HA -0.02 0.05 0.50 -0.51 4.44 4.46 2f2iA18 PRO 28 HB2 -0.03 0.05 0.26 -0.04 2.28 2.52 2f2iA18 PRO 28 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2f2iA18 PRO 28 HG2 -0.07 0.05 0.07 -0.04 2.03 2.05 2f2iA18 PRO 28 HG3 -0.07 0.04 0.00 -0.04 2.03 1.96 2f2iA18 PRO 28 HD2 -0.05 0.13 0.13 -0.04 3.68 3.85 2f2iA18 PRO 28 HD3 -0.07 0.16 0.17 -0.04 3.65 3.87 2f2iA18 VAL 29 H -0.01 0.26 0.41 -0.55 8.24 8.35 2f2iA18 VAL 29 HA -0.01 0.08 0.45 -0.75 4.13 3.89 2f2iA18 VAL 29 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 2f2iA18 VAL 29 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 2f2iA18 VAL 29 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85