============================================================================= 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 -8.612 6.556 -2.361 -99.200 -91.000 TRP6 19 1.020 -10.793 6.890 -1.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA11 CYS 1 HA 0.01 0.13 0.17 -0.75 4.58 4.14 2f2iA11 CYS 1 HB2 0.01 0.25 -0.10 -0.04 2.97 3.09 2f2iA11 CYS 1 HB3 0.01 -0.06 -0.05 -0.04 2.97 2.83 2f2iA11 GLY 2 H 0.02 0.19 -0.03 -0.55 8.43 8.06 2f2iA11 GLY 2 HA2 0.02 0.00 0.37 -0.51 4.01 3.89 2f2iA11 GLY 2 HA3 0.01 0.11 0.45 -0.51 4.01 4.07 2f2iA11 GLU 3 H 0.01 0.13 -0.96 -0.55 8.60 7.24 2f2iA11 GLU 3 HA 0.00 0.10 0.40 -0.75 4.29 4.03 2f2iA11 GLU 3 HB2 -0.00 -0.08 0.18 -0.04 2.09 2.16 2f2iA11 GLU 3 HB3 0.00 0.08 0.10 -0.04 1.99 2.13 2f2iA11 GLU 3 HG2 0.01 0.09 -0.10 -0.04 2.34 2.30 2f2iA11 GLU 3 HG3 0.01 -0.07 -0.27 -0.04 2.34 1.97 2f2iA11 THR 4 H -0.00 0.18 0.20 -0.55 8.28 8.11 2f2iA11 THR 4 HA -0.01 0.08 1.00 -0.75 4.39 4.71 2f2iA11 THR 4 HB -0.04 0.14 0.10 -0.04 4.32 4.48 2f2iA11 THR 4 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.15 2f2iA11 CYS 5 H -0.02 0.29 -0.21 -0.55 8.50 8.01 2f2iA11 CYS 5 HA -0.01 0.51 0.71 -0.75 4.58 5.04 2f2iA11 CYS 5 HB2 -0.01 -0.42 -0.36 -0.04 2.97 2.14 2f2iA11 CYS 5 HB3 0.00 0.11 -0.67 -0.04 2.97 2.37 2f2iA11 VAL 6 H -0.01 0.60 0.19 -0.55 8.24 8.46 2f2iA11 VAL 6 HA -0.02 0.17 0.58 -0.75 4.13 4.10 2f2iA11 VAL 6 HB -0.01 -0.02 0.23 -0.04 2.12 2.28 2f2iA11 VAL 6 HG13 -0.02 0.01 0.03 -0.04 0.97 0.96 2f2iA11 VAL 6 HG23 -0.01 0.03 0.05 -0.04 0.95 0.97 2f2iA11 GLY 7 H -0.03 0.62 -0.13 -0.55 8.43 8.34 2f2iA11 GLY 7 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 2f2iA11 GLY 7 HA3 -0.02 0.17 0.57 -0.51 4.01 4.22 2f2iA11 GLY 8 H -0.01 0.02 -0.43 -0.55 8.43 7.46 2f2iA11 GLY 8 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 2f2iA11 GLY 8 HA3 0.00 0.30 0.80 -0.51 4.01 4.60 2f2iA11 THR 9 H -0.01 0.08 -0.50 -0.55 8.28 7.31 2f2iA11 THR 9 HA 0.00 0.18 0.65 -0.75 4.39 4.47 2f2iA11 THR 9 HB -0.00 0.07 -0.10 -0.04 4.32 4.25 2f2iA11 THR 9 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.13 2f2iA11 CYS 10 H 0.00 0.25 0.13 -0.55 8.50 8.34 2f2iA11 CYS 10 HA 0.00 0.12 0.69 -0.75 4.58 4.65 2f2iA11 CYS 10 HB2 0.01 0.11 0.01 -0.04 2.97 3.06 2f2iA11 CYS 10 HB3 0.01 -0.03 -0.11 -0.04 2.97 2.79 2f2iA11 ASN 11 H 0.00 0.11 0.07 -0.55 8.53 8.16 2f2iA11 ASN 11 HA 0.00 0.14 0.56 -0.75 4.76 4.70 2f2iA11 ASN 11 HB2 0.00 -0.06 0.14 -0.04 2.88 2.92 2f2iA11 ASN 11 HB3 0.00 0.04 -0.01 -0.04 2.79 2.78 2f2iA11 ASN 11 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2f2iA11 ASN 11 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 2f2iA11 THR 12 H 0.00 -0.01 0.01 -0.55 8.28 7.73 2f2iA11 THR 12 HA 0.00 0.17 0.54 -0.75 4.39 4.34 2f2iA11 THR 12 HB 0.01 -0.07 0.03 -0.04 4.32 4.24 2f2iA11 THR 12 HG23 0.00 0.04 -0.06 -0.04 1.22 1.17 2f2iA11 PRO 13 HA 0.00 0.02 0.36 -0.51 4.44 4.32 2f2iA11 PRO 13 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2f2iA11 PRO 13 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2f2iA11 PRO 13 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 2f2iA11 PRO 13 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2f2iA11 PRO 13 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 2f2iA11 PRO 13 HD3 0.00 0.32 0.30 -0.04 3.65 4.22 2f2iA11 GLY 14 H 0.01 0.16 0.14 -0.55 8.43 8.19 2f2iA11 GLY 14 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2f2iA11 GLY 14 HA3 0.01 0.19 0.72 -0.51 4.01 4.41 2f2iA11 CYS 15 H 0.01 0.39 -0.23 -0.55 8.50 8.11 2f2iA11 CYS 15 HA 0.01 0.17 0.66 -0.75 4.58 4.66 2f2iA11 CYS 15 HB2 0.01 0.02 0.01 -0.04 2.97 2.97 2f2iA11 CYS 15 HB3 0.01 -0.08 -0.24 -0.04 2.97 2.62 2f2iA11 THR 16 H 0.02 0.63 0.38 -0.55 8.28 8.76 2f2iA11 THR 16 HA 0.02 0.08 0.71 -0.75 4.39 4.44 2f2iA11 THR 16 HB 0.02 0.04 -0.03 -0.04 4.32 4.31 2f2iA11 THR 16 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 2f2iA11 CYS 17 H 0.02 0.18 0.15 -0.55 8.50 8.29 2f2iA11 CYS 17 HA 0.03 0.16 0.42 -0.75 4.58 4.44 2f2iA11 CYS 17 HB2 0.01 0.04 -0.17 -0.04 2.97 2.81 2f2iA11 CYS 17 HB3 0.02 0.07 0.13 -0.04 2.97 3.15 2f2iA11 SER 18 H 0.06 0.92 0.28 -0.55 8.46 9.18 2f2iA11 SER 18 HA 0.11 0.04 0.66 -0.75 4.49 4.54 2f2iA11 SER 18 HB2 0.06 0.04 -0.27 -0.04 3.95 3.74 2f2iA11 SER 18 HB3 0.09 0.05 -0.01 -0.04 3.93 4.02 2f2iA11 TRP 19 H 0.26 0.17 0.12 -0.55 7.97 7.97 2f2iA11 TRP 19 HA 0.00 0.04 0.34 -0.75 4.62 4.24 2f2iA11 TRP 19 HB2 0.00 -0.03 -0.10 -0.04 3.23 3.06 2f2iA11 TRP 19 HB3 0.00 0.19 0.12 -0.04 3.23 3.50 2f2iA11 TRP 19 HD1 0.00 0.04 0.05 -0.04 7.22 7.27 2f2iA11 TRP 19 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 2f2iA11 TRP 19 HE3 0.00 -0.05 0.06 -0.04 7.59 7.56 2f2iA11 TRP 19 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 2f2iA11 TRP 19 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.09 2f2iA11 TRP 19 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 2f2iA11 ASP 20 H 0.02 0.02 -0.22 -0.55 8.40 7.68 2f2iA11 ASP 20 HA -0.06 -0.07 0.22 -0.75 4.63 3.97 2f2iA11 ASP 20 HB2 -0.36 0.20 -0.20 -0.04 2.71 2.31 2f2iA11 ASP 20 HB3 -0.16 0.02 0.23 -0.04 2.70 2.75 2f2iA11 LYS 21 H 0.06 0.31 -0.68 -0.55 8.42 7.55 2f2iA11 LYS 21 HA 0.01 0.09 1.02 -0.75 4.32 4.69 2f2iA11 LYS 21 HB2 0.10 0.04 -0.02 -0.04 1.87 1.95 2f2iA11 LYS 21 HB3 0.05 0.13 0.00 -0.04 1.79 1.93 2f2iA11 LYS 21 HG2 -0.02 0.05 -0.28 -0.04 1.46 1.17 2f2iA11 LYS 21 HG3 0.06 0.11 -0.09 -0.04 1.46 1.50 2f2iA11 LYS 21 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.60 2f2iA11 LYS 21 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.65 2f2iA11 LYS 21 HE2 0.03 0.15 -0.02 -0.04 2.99 3.10 2f2iA11 LYS 21 HE3 0.00 -0.11 -0.06 -0.04 2.99 2.79 2f2iA11 CYS 22 H 0.02 0.60 -0.07 -0.55 8.50 8.49 2f2iA11 CYS 22 HA 0.03 0.29 0.70 -0.75 4.58 4.85 2f2iA11 CYS 22 HB2 0.01 -0.05 -0.17 -0.04 2.97 2.71 2f2iA11 CYS 22 HB3 0.01 0.03 -0.33 -0.04 2.97 2.65 2f2iA11 THR 23 H 0.03 0.78 0.28 -0.55 8.28 8.82 2f2iA11 THR 23 HA 0.02 0.16 0.84 -0.75 4.39 4.66 2f2iA11 THR 23 HB 0.02 -0.06 -0.40 -0.04 4.32 3.84 2f2iA11 THR 23 HG23 0.04 0.05 -0.48 -0.04 1.22 0.79 2f2iA11 ARG 24 H 0.02 0.82 0.29 -0.55 8.46 9.03 2f2iA11 ARG 24 HA 0.01 0.15 1.10 -0.75 4.34 4.85 2f2iA11 ARG 24 HB2 0.01 0.02 0.19 -0.04 1.90 2.08 2f2iA11 ARG 24 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2f2iA11 ARG 24 HG2 0.01 0.27 -0.05 -0.04 1.67 1.85 2f2iA11 ARG 24 HG3 0.01 -0.09 -0.32 -0.04 1.67 1.22 2f2iA11 ARG 24 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2f2iA11 ARG 24 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.13 2f2iA11 ASN 25 H 0.01 0.22 0.16 -0.55 8.53 8.37 2f2iA11 ASN 25 HA 0.01 0.05 0.34 -0.75 4.76 4.40 2f2iA11 ASN 25 HB2 0.01 -0.02 -0.07 -0.04 2.88 2.75 2f2iA11 ASN 25 HB3 0.01 0.18 0.15 -0.04 2.79 3.08 2f2iA11 ASN 25 HD21 0.00 0.03 0.10 -0.04 7.03 7.12 2f2iA11 ASN 25 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 2f2iA11 GLY 26 H 0.01 0.04 -0.33 -0.55 8.43 7.60 2f2iA11 GLY 26 HA2 0.01 0.00 0.16 -0.51 4.01 3.67 2f2iA11 GLY 26 HA3 0.00 0.11 0.39 -0.51 4.01 4.01 2f2iA11 LEU 27 H 0.01 0.26 -0.70 -0.55 8.37 7.39 2f2iA11 LEU 27 HA 0.01 0.25 0.89 -0.75 4.35 4.75 2f2iA11 LEU 27 HB2 0.01 0.05 -0.05 -0.04 1.64 1.61 2f2iA11 LEU 27 HB3 0.01 0.05 0.14 -0.04 1.64 1.80 2f2iA11 LEU 27 HG 0.01 -0.01 -0.23 -0.04 1.64 1.37 2f2iA11 LEU 27 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2f2iA11 LEU 27 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2f2iA11 PRO 28 HA 0.02 0.07 0.46 -0.51 4.44 4.49 2f2iA11 PRO 28 HB2 0.02 0.05 0.24 -0.04 2.28 2.55 2f2iA11 PRO 28 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2f2iA11 PRO 28 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2f2iA11 PRO 28 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2f2iA11 PRO 28 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 2f2iA11 PRO 28 HD3 0.02 0.22 0.16 -0.04 3.65 4.01 2f2iA11 VAL 29 H 0.01 0.42 0.19 -0.55 8.24 8.32 2f2iA11 VAL 29 HA 0.01 0.08 0.42 -0.75 4.13 3.88 2f2iA11 VAL 29 HB 0.01 -0.00 0.09 -0.04 2.12 2.18 2f2iA11 VAL 29 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2f2iA11 VAL 29 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82