============================================================================= 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 -7.434 7.743 0.693 -99.200 -91.000 TRP6 19 1.020 -8.629 9.424 -0.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA13 CYS 1 HA 0.00 0.11 0.18 -0.75 4.58 4.11 2f2iA13 CYS 1 HB2 0.01 0.28 -0.12 -0.04 2.97 3.10 2f2iA13 CYS 1 HB3 0.00 -0.07 -0.08 -0.04 2.97 2.79 2f2iA13 GLY 2 H -0.00 0.20 -0.07 -0.55 8.43 8.02 2f2iA13 GLY 2 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 2f2iA13 GLY 2 HA3 0.00 0.10 0.50 -0.51 4.01 4.11 2f2iA13 GLU 3 H 0.01 0.22 -0.98 -0.55 8.60 7.31 2f2iA13 GLU 3 HA 0.01 0.06 0.37 -0.75 4.29 3.98 2f2iA13 GLU 3 HB2 0.01 -0.08 -0.09 -0.04 2.09 1.90 2f2iA13 GLU 3 HB3 0.01 -0.03 0.13 -0.04 1.99 2.07 2f2iA13 GLU 3 HG2 0.01 0.26 0.02 -0.04 2.34 2.58 2f2iA13 GLU 3 HG3 0.01 -0.13 0.04 -0.04 2.34 2.21 2f2iA13 THR 4 H 0.01 0.16 0.21 -0.55 8.28 8.12 2f2iA13 THR 4 HA 0.03 0.06 0.96 -0.75 4.39 4.67 2f2iA13 THR 4 HB 0.02 0.08 0.07 -0.04 4.32 4.45 2f2iA13 THR 4 HG23 0.03 0.10 0.01 -0.04 1.22 1.32 2f2iA13 CYS 5 H 0.03 0.18 -0.18 -0.55 8.50 7.98 2f2iA13 CYS 5 HA 0.02 0.55 0.80 -0.75 4.58 5.20 2f2iA13 CYS 5 HB2 0.02 -0.42 -0.31 -0.04 2.97 2.21 2f2iA13 CYS 5 HB3 0.02 0.13 -0.62 -0.04 2.97 2.46 2f2iA13 VAL 6 H 0.01 0.53 0.17 -0.55 8.24 8.40 2f2iA13 VAL 6 HA 0.01 0.18 0.61 -0.75 4.13 4.17 2f2iA13 VAL 6 HB 0.01 -0.01 0.23 -0.04 2.12 2.30 2f2iA13 VAL 6 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 2f2iA13 VAL 6 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 2f2iA13 GLY 7 H 0.01 0.56 -0.17 -0.55 8.43 8.28 2f2iA13 GLY 7 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 2f2iA13 GLY 7 HA3 0.00 0.18 0.59 -0.51 4.01 4.28 2f2iA13 GLY 8 H 0.01 0.00 -0.40 -0.55 8.43 7.50 2f2iA13 GLY 8 HA2 0.02 -0.02 0.19 -0.51 4.01 3.69 2f2iA13 GLY 8 HA3 0.01 0.30 0.81 -0.51 4.01 4.62 2f2iA13 THR 9 H 0.01 0.06 -0.48 -0.55 8.28 7.33 2f2iA13 THR 9 HA 0.01 0.19 0.63 -0.75 4.39 4.46 2f2iA13 THR 9 HB 0.01 0.06 -0.10 -0.04 4.32 4.24 2f2iA13 THR 9 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2f2iA13 CYS 10 H 0.01 0.27 0.13 -0.55 8.50 8.36 2f2iA13 CYS 10 HA 0.01 0.12 0.79 -0.75 4.58 4.75 2f2iA13 CYS 10 HB2 0.01 0.14 0.05 -0.04 2.97 3.13 2f2iA13 CYS 10 HB3 0.01 -0.00 -0.14 -0.04 2.97 2.80 2f2iA13 ASN 11 H 0.01 0.14 0.08 -0.55 8.53 8.21 2f2iA13 ASN 11 HA 0.01 0.11 0.46 -0.75 4.76 4.58 2f2iA13 ASN 11 HB2 0.01 0.02 0.09 -0.04 2.88 2.95 2f2iA13 ASN 11 HB3 0.01 -0.05 0.13 -0.04 2.79 2.83 2f2iA13 ASN 11 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2f2iA13 ASN 11 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 2f2iA13 THR 12 H 0.01 -0.01 -0.03 -0.55 8.28 7.69 2f2iA13 THR 12 HA 0.00 0.13 0.44 -0.75 4.39 4.21 2f2iA13 THR 12 HB 0.01 -0.05 -0.03 -0.04 4.32 4.20 2f2iA13 THR 12 HG23 0.00 0.03 -0.01 -0.04 1.22 1.21 2f2iA13 PRO 13 HA 0.00 0.03 0.40 -0.51 4.44 4.37 2f2iA13 PRO 13 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2f2iA13 PRO 13 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2f2iA13 PRO 13 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2f2iA13 PRO 13 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2f2iA13 PRO 13 HD2 0.00 0.03 0.24 -0.04 3.68 3.91 2f2iA13 PRO 13 HD3 0.00 0.30 0.30 -0.04 3.65 4.20 2f2iA13 GLY 14 H 0.01 0.18 0.16 -0.55 8.43 8.22 2f2iA13 GLY 14 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 2f2iA13 GLY 14 HA3 0.00 0.16 0.69 -0.51 4.01 4.35 2f2iA13 CYS 15 H 0.01 0.39 -0.30 -0.55 8.50 8.06 2f2iA13 CYS 15 HA 0.01 0.28 0.76 -0.75 4.58 4.87 2f2iA13 CYS 15 HB2 0.01 0.05 -0.02 -0.04 2.97 2.97 2f2iA13 CYS 15 HB3 0.01 -0.09 -0.30 -0.04 2.97 2.55 2f2iA13 THR 16 H 0.01 0.52 0.34 -0.55 8.28 8.61 2f2iA13 THR 16 HA 0.02 0.11 0.71 -0.75 4.39 4.48 2f2iA13 THR 16 HB 0.02 0.02 0.04 -0.04 4.32 4.36 2f2iA13 THR 16 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 2f2iA13 CYS 17 H 0.03 0.18 0.13 -0.55 8.50 8.29 2f2iA13 CYS 17 HA 0.04 0.12 0.40 -0.75 4.58 4.39 2f2iA13 CYS 17 HB2 0.03 0.04 -0.18 -0.04 2.97 2.81 2f2iA13 CYS 17 HB3 0.03 0.07 0.14 -0.04 2.97 3.17 2f2iA13 SER 18 H 0.09 0.86 0.28 -0.55 8.46 9.15 2f2iA13 SER 18 HA 0.16 0.04 0.67 -0.75 4.49 4.61 2f2iA13 SER 18 HB2 0.12 0.06 -0.02 -0.04 3.95 4.07 2f2iA13 SER 18 HB3 0.32 -0.01 -0.01 -0.04 3.93 4.19 2f2iA13 TRP 19 H 0.19 0.17 0.12 -0.55 7.97 7.90 2f2iA13 TRP 19 HA 0.00 0.03 0.33 -0.75 4.62 4.23 2f2iA13 TRP 19 HB2 0.00 0.19 -0.12 -0.04 3.23 3.26 2f2iA13 TRP 19 HB3 0.00 0.03 0.19 -0.04 3.23 3.41 2f2iA13 TRP 19 HD1 0.00 -0.12 -0.11 -0.04 7.22 6.94 2f2iA13 TRP 19 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 2f2iA13 TRP 19 HE3 0.00 0.02 0.02 -0.04 7.59 7.59 2f2iA13 TRP 19 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 2f2iA13 TRP 19 HZ3 0.00 0.00 0.00 -0.04 7.13 7.10 2f2iA13 TRP 19 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 2f2iA13 ASP 20 H 0.08 0.01 -0.23 -0.55 8.40 7.71 2f2iA13 ASP 20 HA 0.05 -0.07 0.23 -0.75 4.63 4.09 2f2iA13 ASP 20 HB2 0.07 0.25 0.01 -0.04 2.71 3.00 2f2iA13 ASP 20 HB3 0.04 -0.00 0.22 -0.04 2.70 2.91 2f2iA13 LYS 21 H 0.11 0.24 -0.44 -0.55 8.42 7.78 2f2iA13 LYS 21 HA 0.05 -0.02 0.77 -0.75 4.32 4.35 2f2iA13 LYS 21 HB2 0.04 0.08 -0.04 -0.04 1.87 1.90 2f2iA13 LYS 21 HB3 0.05 0.07 -0.02 -0.04 1.79 1.85 2f2iA13 LYS 21 HG2 0.15 0.21 -0.26 -0.04 1.46 1.52 2f2iA13 LYS 21 HG3 0.08 0.01 -0.06 -0.04 1.46 1.45 2f2iA13 LYS 21 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 2f2iA13 LYS 21 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 2f2iA13 LYS 21 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 2f2iA13 LYS 21 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.89 2f2iA13 CYS 22 H 0.03 0.72 0.07 -0.55 8.50 8.77 2f2iA13 CYS 22 HA 0.03 0.26 0.58 -0.75 4.58 4.70 2f2iA13 CYS 22 HB2 0.01 -0.03 -0.18 -0.04 2.97 2.73 2f2iA13 CYS 22 HB3 0.02 0.04 -0.34 -0.04 2.97 2.65 2f2iA13 THR 23 H 0.02 0.73 0.27 -0.55 8.28 8.75 2f2iA13 THR 23 HA -0.00 0.17 0.87 -0.75 4.39 4.67 2f2iA13 THR 23 HB -0.01 -0.10 -0.37 -0.04 4.32 3.79 2f2iA13 THR 23 HG23 -0.02 0.02 -0.34 -0.04 1.22 0.85 2f2iA13 ARG 24 H -0.01 0.84 0.33 -0.55 8.46 9.07 2f2iA13 ARG 24 HA 0.00 0.21 1.04 -0.75 4.34 4.84 2f2iA13 ARG 24 HB2 -0.00 0.02 -0.01 -0.04 1.90 1.86 2f2iA13 ARG 24 HB3 -0.00 0.02 0.17 -0.04 1.80 1.95 2f2iA13 ARG 24 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 2f2iA13 ARG 24 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 2f2iA13 ARG 24 HD2 0.00 0.16 -0.09 -0.04 3.22 3.26 2f2iA13 ARG 24 HD3 0.00 -0.03 -0.29 -0.04 3.22 2.85 2f2iA13 ASN 25 H 0.00 0.27 0.18 -0.55 8.53 8.44 2f2iA13 ASN 25 HA -0.00 0.04 0.34 -0.75 4.76 4.39 2f2iA13 ASN 25 HB2 -0.01 0.17 0.10 -0.04 2.88 3.11 2f2iA13 ASN 25 HB3 -0.00 0.00 0.18 -0.04 2.79 2.93 2f2iA13 ASN 25 HD21 -0.00 0.07 -0.13 -0.04 7.03 6.92 2f2iA13 ASN 25 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.64 2f2iA13 GLY 26 H -0.00 0.04 -0.37 -0.55 8.43 7.54 2f2iA13 GLY 26 HA2 -0.01 -0.01 0.16 -0.51 4.01 3.64 2f2iA13 GLY 26 HA3 -0.01 0.11 0.43 -0.51 4.01 4.03 2f2iA13 LEU 27 H -0.02 0.21 -0.49 -0.55 8.37 7.53 2f2iA13 LEU 27 HA -0.04 0.22 0.82 -0.75 4.35 4.60 2f2iA13 LEU 27 HB2 -0.02 0.07 -0.21 -0.04 1.64 1.44 2f2iA13 LEU 27 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.60 2f2iA13 LEU 27 HG -0.02 -0.03 -0.05 -0.04 1.64 1.50 2f2iA13 LEU 27 HD13 -0.03 -0.02 -0.20 -0.04 0.93 0.64 2f2iA13 LEU 27 HD23 -0.04 0.03 0.06 -0.04 0.89 0.90 2f2iA13 PRO 28 HA -0.02 0.08 0.45 -0.51 4.44 4.43 2f2iA13 PRO 28 HB2 -0.03 0.04 0.24 -0.04 2.28 2.49 2f2iA13 PRO 28 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2f2iA13 PRO 28 HG2 -0.07 0.04 0.06 -0.04 2.03 2.02 2f2iA13 PRO 28 HG3 -0.08 0.04 -0.01 -0.04 2.03 1.95 2f2iA13 PRO 28 HD2 -0.05 0.12 0.11 -0.04 3.68 3.82 2f2iA13 PRO 28 HD3 -0.06 0.18 0.14 -0.04 3.65 3.87 2f2iA13 VAL 29 H -0.01 0.51 0.34 -0.55 8.24 8.53 2f2iA13 VAL 29 HA -0.01 0.08 0.45 -0.75 4.13 3.89 2f2iA13 VAL 29 HB -0.01 -0.01 0.12 -0.04 2.12 2.19 2f2iA13 VAL 29 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.92 2f2iA13 VAL 29 HG23 -0.01 -0.03 -0.13 -0.04 0.95 0.74