============================================================================= 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 -8.863 6.244 -2.919 -99.200 -91.000 TRP6 19 1.020 -11.117 6.244 -2.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA10 CYS 1 HA 0.01 0.13 0.19 -0.75 4.58 4.15 2f2iA10 CYS 1 HB2 0.01 0.06 0.01 -0.04 2.97 3.01 2f2iA10 CYS 1 HB3 0.01 -0.02 -0.01 -0.04 2.97 2.90 2f2iA10 GLY 2 H 0.02 0.33 0.10 -0.55 8.43 8.33 2f2iA10 GLY 2 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 2f2iA10 GLY 2 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 2f2iA10 GLU 3 H 0.01 0.03 -0.32 -0.55 8.60 7.77 2f2iA10 GLU 3 HA -0.00 0.15 0.50 -0.75 4.29 4.19 2f2iA10 GLU 3 HB2 0.00 -0.07 -0.05 -0.04 2.09 1.93 2f2iA10 GLU 3 HB3 -0.00 -0.01 0.17 -0.04 1.99 2.11 2f2iA10 GLU 3 HG2 0.00 0.11 -0.02 -0.04 2.34 2.39 2f2iA10 GLU 3 HG3 0.00 -0.00 -0.11 -0.04 2.34 2.19 2f2iA10 THR 4 H -0.01 0.10 0.22 -0.55 8.28 8.04 2f2iA10 THR 4 HA -0.03 0.73 1.04 -0.75 4.39 5.37 2f2iA10 THR 4 HB -0.04 -0.04 0.06 -0.04 4.32 4.25 2f2iA10 THR 4 HG23 -0.04 0.04 -0.02 -0.04 1.22 1.17 2f2iA10 CYS 5 H -0.04 0.29 0.16 -0.55 8.50 8.36 2f2iA10 CYS 5 HA -0.02 0.55 1.03 -0.75 4.58 5.40 2f2iA10 CYS 5 HB2 -0.01 -0.45 -0.20 -0.04 2.97 2.27 2f2iA10 CYS 5 HB3 -0.00 0.19 -0.59 -0.04 2.97 2.52 2f2iA10 VAL 6 H -0.02 0.42 0.11 -0.55 8.24 8.21 2f2iA10 VAL 6 HA -0.03 0.16 0.63 -0.75 4.13 4.14 2f2iA10 VAL 6 HB -0.01 0.02 0.22 -0.04 2.12 2.31 2f2iA10 VAL 6 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 2f2iA10 VAL 6 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 2f2iA10 GLY 7 H -0.02 0.53 -0.06 -0.55 8.43 8.32 2f2iA10 GLY 7 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 2f2iA10 GLY 7 HA3 -0.01 0.21 0.67 -0.51 4.01 4.36 2f2iA10 GLY 8 H -0.01 0.03 -0.31 -0.55 8.43 7.59 2f2iA10 GLY 8 HA2 0.01 -0.04 0.18 -0.51 4.01 3.65 2f2iA10 GLY 8 HA3 0.01 0.27 0.73 -0.51 4.01 4.51 2f2iA10 THR 9 H -0.01 -0.05 -0.50 -0.55 8.28 7.18 2f2iA10 THR 9 HA -0.00 0.18 0.64 -0.75 4.39 4.46 2f2iA10 THR 9 HB -0.00 0.07 -0.09 -0.04 4.32 4.26 2f2iA10 THR 9 HG23 -0.00 0.03 -0.11 -0.04 1.22 1.10 2f2iA10 CYS 10 H 0.00 0.25 0.15 -0.55 8.50 8.35 2f2iA10 CYS 10 HA -0.00 0.20 0.82 -0.75 4.58 4.84 2f2iA10 CYS 10 HB2 0.00 0.13 0.01 -0.04 2.97 3.07 2f2iA10 CYS 10 HB3 0.00 -0.07 -0.07 -0.04 2.97 2.79 2f2iA10 ASN 11 H -0.00 0.10 0.10 -0.55 8.53 8.18 2f2iA10 ASN 11 HA -0.00 0.13 0.53 -0.75 4.76 4.66 2f2iA10 ASN 11 HB2 -0.00 -0.08 0.16 -0.04 2.88 2.92 2f2iA10 ASN 11 HB3 -0.00 0.04 0.01 -0.04 2.79 2.80 2f2iA10 ASN 11 HD21 -0.00 -0.04 0.11 -0.04 7.03 7.06 2f2iA10 ASN 11 HD22 -0.01 0.04 0.06 -0.04 7.74 7.79 2f2iA10 THR 12 H 0.00 0.01 0.04 -0.55 8.28 7.78 2f2iA10 THR 12 HA 0.00 0.16 0.50 -0.75 4.39 4.29 2f2iA10 THR 12 HB 0.00 -0.08 0.06 -0.04 4.32 4.26 2f2iA10 THR 12 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 2f2iA10 PRO 13 HA 0.00 0.03 0.38 -0.51 4.44 4.35 2f2iA10 PRO 13 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 2f2iA10 PRO 13 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2f2iA10 PRO 13 HG2 0.00 0.01 0.12 -0.04 2.03 2.11 2f2iA10 PRO 13 HG3 0.00 0.10 0.13 -0.04 2.03 2.22 2f2iA10 PRO 13 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2f2iA10 PRO 13 HD3 0.00 0.31 0.37 -0.04 3.65 4.29 2f2iA10 GLY 14 H 0.01 0.19 0.14 -0.55 8.43 8.22 2f2iA10 GLY 14 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 2f2iA10 GLY 14 HA3 0.01 0.22 0.86 -0.51 4.01 4.59 2f2iA10 CYS 15 H 0.01 0.45 -0.12 -0.55 8.50 8.29 2f2iA10 CYS 15 HA 0.01 0.29 0.57 -0.75 4.58 4.69 2f2iA10 CYS 15 HB2 0.01 0.03 0.04 -0.04 2.97 3.01 2f2iA10 CYS 15 HB3 0.01 -0.10 -0.28 -0.04 2.97 2.56 2f2iA10 THR 16 H 0.01 0.70 0.38 -0.55 8.28 8.82 2f2iA10 THR 16 HA 0.01 0.11 0.73 -0.75 4.39 4.49 2f2iA10 THR 16 HB 0.01 0.01 0.05 -0.04 4.32 4.35 2f2iA10 THR 16 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 2f2iA10 CYS 17 H 0.02 0.19 0.11 -0.55 8.50 8.27 2f2iA10 CYS 17 HA 0.03 0.12 0.22 -0.75 4.58 4.19 2f2iA10 CYS 17 HB2 0.01 0.05 -0.26 -0.04 2.97 2.73 2f2iA10 CYS 17 HB3 0.02 0.07 0.10 -0.04 2.97 3.13 2f2iA10 SER 18 H 0.06 0.76 0.10 -0.55 8.46 8.84 2f2iA10 SER 18 HA 0.11 0.03 0.66 -0.75 4.49 4.54 2f2iA10 SER 18 HB2 0.08 0.07 0.05 -0.04 3.95 4.11 2f2iA10 SER 18 HB3 0.09 -0.01 0.01 -0.04 3.93 3.97 2f2iA10 TRP 19 H 0.25 0.18 0.10 -0.55 7.97 7.96 2f2iA10 TRP 19 HA 0.00 0.05 0.34 -0.75 4.62 4.25 2f2iA10 TRP 19 HB2 0.00 -0.02 -0.10 -0.04 3.23 3.07 2f2iA10 TRP 19 HB3 0.00 0.20 0.16 -0.04 3.23 3.55 2f2iA10 TRP 19 HD1 0.00 0.04 0.07 -0.04 7.22 7.28 2f2iA10 TRP 19 HE1 0.00 0.01 0.02 -0.04 10.20 10.19 2f2iA10 TRP 19 HE3 0.00 -0.05 0.06 -0.04 7.59 7.56 2f2iA10 TRP 19 HZ2 0.00 0.01 0.01 -0.04 7.44 7.41 2f2iA10 TRP 19 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.09 2f2iA10 TRP 19 HH2 0.00 0.00 0.00 -0.04 7.19 7.15 2f2iA10 ASP 20 H 0.03 0.02 -0.23 -0.55 8.40 7.68 2f2iA10 ASP 20 HA -0.06 -0.07 0.26 -0.75 4.63 4.00 2f2iA10 ASP 20 HB2 -0.24 -0.04 -0.04 -0.04 2.71 2.34 2f2iA10 ASP 20 HB3 -0.34 0.31 0.01 -0.04 2.70 2.64 2f2iA10 LYS 21 H 0.06 0.29 -1.00 -0.55 8.42 7.21 2f2iA10 LYS 21 HA 0.01 0.59 0.99 -0.75 4.32 5.16 2f2iA10 LYS 21 HB2 0.10 0.04 0.02 -0.04 1.87 2.00 2f2iA10 LYS 21 HB3 0.05 -0.03 -0.06 -0.04 1.79 1.70 2f2iA10 LYS 21 HG2 0.03 0.16 -0.14 -0.04 1.46 1.47 2f2iA10 LYS 21 HG3 0.13 -0.06 -0.01 -0.04 1.46 1.48 2f2iA10 LYS 21 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.56 2f2iA10 LYS 21 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2f2iA10 LYS 21 HE2 -0.03 -0.04 -0.12 -0.04 2.99 2.76 2f2iA10 LYS 21 HE3 -0.02 0.31 -0.14 -0.04 2.99 3.10 2f2iA10 CYS 22 H 0.01 0.56 -0.01 -0.55 8.50 8.52 2f2iA10 CYS 22 HA 0.02 0.32 0.49 -0.75 4.58 4.67 2f2iA10 CYS 22 HB2 0.01 -0.16 -0.03 -0.04 2.97 2.74 2f2iA10 CYS 22 HB3 0.01 0.05 -0.36 -0.04 2.97 2.64 2f2iA10 THR 23 H 0.03 0.80 0.26 -0.55 8.28 8.83 2f2iA10 THR 23 HA 0.02 0.15 0.91 -0.75 4.39 4.72 2f2iA10 THR 23 HB 0.02 -0.08 -0.45 -0.04 4.32 3.77 2f2iA10 THR 23 HG23 0.04 0.01 -0.38 -0.04 1.22 0.86 2f2iA10 ARG 24 H 0.01 0.84 0.33 -0.55 8.46 9.09 2f2iA10 ARG 24 HA 0.01 0.29 1.07 -0.75 4.34 4.95 2f2iA10 ARG 24 HB2 0.01 0.01 -0.05 -0.04 1.90 1.83 2f2iA10 ARG 24 HB3 0.01 0.03 0.22 -0.04 1.80 2.02 2f2iA10 ARG 24 HG2 0.01 0.04 -0.01 -0.04 1.67 1.66 2f2iA10 ARG 24 HG3 0.01 0.01 -0.04 -0.04 1.67 1.61 2f2iA10 ARG 24 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2f2iA10 ARG 24 HD3 0.01 -0.01 -0.50 -0.04 3.22 2.67 2f2iA10 ASN 25 H 0.01 0.29 0.20 -0.55 8.53 8.48 2f2iA10 ASN 25 HA 0.01 0.04 0.34 -0.75 4.76 4.40 2f2iA10 ASN 25 HB2 0.01 -0.02 -0.11 -0.04 2.88 2.71 2f2iA10 ASN 25 HB3 0.01 0.16 0.14 -0.04 2.79 3.06 2f2iA10 ASN 25 HD21 0.00 -0.01 0.03 -0.04 7.03 7.02 2f2iA10 ASN 25 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2f2iA10 GLY 26 H 0.01 0.05 -0.39 -0.55 8.43 7.55 2f2iA10 GLY 26 HA2 0.01 -0.01 0.16 -0.51 4.01 3.67 2f2iA10 GLY 26 HA3 0.01 0.12 0.44 -0.51 4.01 4.06 2f2iA10 LEU 27 H 0.01 0.24 -0.58 -0.55 8.37 7.49 2f2iA10 LEU 27 HA 0.01 0.26 0.92 -0.75 4.35 4.78 2f2iA10 LEU 27 HB2 0.01 0.07 -0.10 -0.04 1.64 1.58 2f2iA10 LEU 27 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 2f2iA10 LEU 27 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 2f2iA10 LEU 27 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 2f2iA10 LEU 27 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2f2iA10 PRO 28 HA 0.02 0.03 0.42 -0.51 4.44 4.40 2f2iA10 PRO 28 HB2 0.02 0.05 0.23 -0.04 2.28 2.55 2f2iA10 PRO 28 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 2f2iA10 PRO 28 HG2 0.03 0.04 0.07 -0.04 2.03 2.12 2f2iA10 PRO 28 HG3 0.03 0.04 -0.00 -0.04 2.03 2.06 2f2iA10 PRO 28 HD2 0.01 0.12 0.11 -0.04 3.68 3.88 2f2iA10 PRO 28 HD3 0.02 0.25 0.18 -0.04 3.65 4.06 2f2iA10 VAL 29 H 0.01 0.42 0.32 -0.55 8.24 8.44 2f2iA10 VAL 29 HA 0.01 0.08 0.43 -0.75 4.13 3.90 2f2iA10 VAL 29 HB 0.01 -0.01 0.12 -0.04 2.12 2.19 2f2iA10 VAL 29 HG13 0.01 -0.02 0.02 -0.04 0.97 0.94 2f2iA10 VAL 29 HG23 0.01 -0.04 -0.11 -0.04 0.95 0.77