============================================================================= 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 -9.627 6.057 -2.049 -99.200 -91.000 TRP6 19 1.020 -8.879 7.857 -3.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA12 CYS 1 HA -0.00 0.12 0.13 -0.75 4.58 4.07 2f2iA12 CYS 1 HB2 -0.00 0.06 -0.11 -0.04 2.97 2.88 2f2iA12 CYS 1 HB3 -0.00 -0.03 -0.09 -0.04 2.97 2.81 2f2iA12 GLY 2 H -0.01 0.11 -0.06 -0.55 8.43 7.93 2f2iA12 GLY 2 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 2f2iA12 GLY 2 HA3 -0.01 0.10 0.42 -0.51 4.01 4.00 2f2iA12 GLU 3 H -0.01 0.15 -0.03 -0.55 8.60 8.16 2f2iA12 GLU 3 HA -0.02 0.25 0.86 -0.75 4.29 4.62 2f2iA12 GLU 3 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.12 2f2iA12 GLU 3 HB3 -0.01 0.16 -0.10 -0.04 1.99 1.99 2f2iA12 GLU 3 HG2 -0.01 0.07 -0.28 -0.04 2.34 2.08 2f2iA12 GLU 3 HG3 -0.01 -0.08 -0.21 -0.04 2.34 2.00 2f2iA12 THR 4 H -0.02 0.23 0.20 -0.55 8.28 8.13 2f2iA12 THR 4 HA -0.03 0.09 1.04 -0.75 4.39 4.73 2f2iA12 THR 4 HB -0.04 0.14 0.11 -0.04 4.32 4.49 2f2iA12 THR 4 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.02 2f2iA12 CYS 5 H -0.01 0.24 -0.24 -0.55 8.50 7.94 2f2iA12 CYS 5 HA -0.00 0.52 0.77 -0.75 4.58 5.12 2f2iA12 CYS 5 HB2 0.01 -0.42 -0.35 -0.04 2.97 2.17 2f2iA12 CYS 5 HB3 0.01 0.12 -0.66 -0.04 2.97 2.39 2f2iA12 VAL 6 H -0.00 0.56 0.18 -0.55 8.24 8.42 2f2iA12 VAL 6 HA -0.00 0.17 0.59 -0.75 4.13 4.13 2f2iA12 VAL 6 HB 0.00 -0.02 0.23 -0.04 2.12 2.29 2f2iA12 VAL 6 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 2f2iA12 VAL 6 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 2f2iA12 GLY 7 H 0.01 0.61 -0.15 -0.55 8.43 8.35 2f2iA12 GLY 7 HA2 0.02 0.04 0.26 -0.51 4.01 3.82 2f2iA12 GLY 7 HA3 0.01 0.17 0.55 -0.51 4.01 4.24 2f2iA12 GLY 8 H 0.01 -0.00 -0.44 -0.55 8.43 7.45 2f2iA12 GLY 8 HA2 0.02 -0.03 0.18 -0.51 4.01 3.68 2f2iA12 GLY 8 HA3 0.02 0.31 0.81 -0.51 4.01 4.63 2f2iA12 THR 9 H 0.01 0.08 -0.45 -0.55 8.28 7.37 2f2iA12 THR 9 HA 0.01 0.18 0.65 -0.75 4.39 4.48 2f2iA12 THR 9 HB 0.00 0.07 -0.09 -0.04 4.32 4.26 2f2iA12 THR 9 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 2f2iA12 CYS 10 H 0.01 0.25 0.13 -0.55 8.50 8.34 2f2iA12 CYS 10 HA 0.00 0.11 0.69 -0.75 4.58 4.63 2f2iA12 CYS 10 HB2 0.01 0.11 0.01 -0.04 2.97 3.05 2f2iA12 CYS 10 HB3 0.00 -0.03 -0.13 -0.04 2.97 2.77 2f2iA12 ASN 11 H -0.00 0.11 0.05 -0.55 8.53 8.15 2f2iA12 ASN 11 HA -0.00 0.12 0.47 -0.75 4.76 4.59 2f2iA12 ASN 11 HB2 -0.00 0.02 0.07 -0.04 2.88 2.93 2f2iA12 ASN 11 HB3 -0.00 -0.05 0.13 -0.04 2.79 2.82 2f2iA12 ASN 11 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.89 2f2iA12 ASN 11 HD22 -0.00 0.00 -0.09 -0.04 7.74 7.61 2f2iA12 THR 12 H -0.00 0.00 -0.03 -0.55 8.28 7.70 2f2iA12 THR 12 HA -0.00 0.18 0.51 -0.75 4.39 4.33 2f2iA12 THR 12 HB 0.00 -0.09 0.00 -0.04 4.32 4.19 2f2iA12 THR 12 HG23 0.00 0.05 -0.12 -0.04 1.22 1.11 2f2iA12 PRO 13 HA 0.00 0.02 0.39 -0.51 4.44 4.34 2f2iA12 PRO 13 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 2f2iA12 PRO 13 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2f2iA12 PRO 13 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2f2iA12 PRO 13 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 2f2iA12 PRO 13 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2f2iA12 PRO 13 HD3 0.00 0.36 0.39 -0.04 3.65 4.36 2f2iA12 GLY 14 H 0.00 0.19 0.18 -0.55 8.43 8.25 2f2iA12 GLY 14 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2f2iA12 GLY 14 HA3 0.00 0.22 0.86 -0.51 4.01 4.58 2f2iA12 CYS 15 H 0.01 0.42 -0.05 -0.55 8.50 8.33 2f2iA12 CYS 15 HA 0.01 0.22 0.72 -0.75 4.58 4.77 2f2iA12 CYS 15 HB2 0.00 0.04 0.02 -0.04 2.97 2.99 2f2iA12 CYS 15 HB3 0.01 -0.09 -0.24 -0.04 2.97 2.61 2f2iA12 THR 16 H 0.01 0.60 0.38 -0.55 8.28 8.73 2f2iA12 THR 16 HA 0.01 0.11 0.74 -0.75 4.39 4.50 2f2iA12 THR 16 HB 0.01 0.02 0.07 -0.04 4.32 4.39 2f2iA12 THR 16 HG23 0.02 0.05 0.04 -0.04 1.22 1.29 2f2iA12 CYS 17 H 0.02 0.18 0.15 -0.55 8.50 8.30 2f2iA12 CYS 17 HA 0.03 0.18 0.51 -0.75 4.58 4.54 2f2iA12 CYS 17 HB2 0.02 0.04 -0.19 -0.04 2.97 2.80 2f2iA12 CYS 17 HB3 0.02 0.07 0.13 -0.04 2.97 3.16 2f2iA12 SER 18 H 0.06 0.93 0.29 -0.55 8.46 9.19 2f2iA12 SER 18 HA 0.09 0.04 0.68 -0.75 4.49 4.55 2f2iA12 SER 18 HB2 0.10 0.05 -0.01 -0.04 3.95 4.05 2f2iA12 SER 18 HB3 0.10 -0.01 0.00 -0.04 3.93 3.98 2f2iA12 TRP 19 H 0.19 0.18 0.12 -0.55 7.97 7.91 2f2iA12 TRP 19 HA 0.00 0.04 0.34 -0.75 4.62 4.25 2f2iA12 TRP 19 HB2 0.00 -0.02 -0.08 -0.04 3.23 3.09 2f2iA12 TRP 19 HB3 0.00 0.17 0.09 -0.04 3.23 3.45 2f2iA12 TRP 19 HD1 0.00 -0.03 -0.00 -0.04 7.22 7.15 2f2iA12 TRP 19 HE1 0.00 -0.00 -0.00 -0.04 10.20 10.15 2f2iA12 TRP 19 HE3 0.00 0.01 -0.02 -0.04 7.59 7.55 2f2iA12 TRP 19 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 2f2iA12 TRP 19 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.09 2f2iA12 TRP 19 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 2f2iA12 ASP 20 H 0.13 0.02 -0.19 -0.55 8.40 7.81 2f2iA12 ASP 20 HA 0.03 -0.07 0.24 -0.75 4.63 4.07 2f2iA12 ASP 20 HB2 -0.09 0.21 -0.15 -0.04 2.71 2.64 2f2iA12 ASP 20 HB3 -0.05 0.01 0.24 -0.04 2.70 2.87 2f2iA12 LYS 21 H 0.05 0.26 -0.56 -0.55 8.42 7.61 2f2iA12 LYS 21 HA -0.03 0.08 1.02 -0.75 4.32 4.64 2f2iA12 LYS 21 HB2 -0.02 0.08 0.01 -0.04 1.87 1.90 2f2iA12 LYS 21 HB3 -0.04 0.06 0.07 -0.04 1.79 1.83 2f2iA12 LYS 21 HG2 -0.13 0.01 -0.02 -0.04 1.46 1.28 2f2iA12 LYS 21 HG3 -0.20 0.05 -0.49 -0.04 1.46 0.78 2f2iA12 LYS 21 HD2 -0.15 -0.03 -0.03 -0.04 1.69 1.44 2f2iA12 LYS 21 HD3 -0.34 -0.04 -0.03 -0.04 1.68 1.23 2f2iA12 LYS 21 HE2 -0.62 0.24 0.07 -0.04 2.99 2.64 2f2iA12 LYS 21 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.86 2f2iA12 CYS 22 H -0.01 0.56 0.07 -0.55 8.50 8.57 2f2iA12 CYS 22 HA 0.02 0.44 0.89 -0.75 4.58 5.17 2f2iA12 CYS 22 HB2 0.00 -0.07 -0.14 -0.04 2.97 2.73 2f2iA12 CYS 22 HB3 0.01 0.04 -0.32 -0.04 2.97 2.66 2f2iA12 THR 23 H 0.02 0.66 0.29 -0.55 8.28 8.70 2f2iA12 THR 23 HA 0.01 0.16 0.91 -0.75 4.39 4.72 2f2iA12 THR 23 HB 0.02 -0.06 -0.30 -0.04 4.32 3.94 2f2iA12 THR 23 HG23 0.04 0.00 -0.41 -0.04 1.22 0.81 2f2iA12 ARG 24 H 0.01 0.83 0.36 -0.55 8.46 9.11 2f2iA12 ARG 24 HA 0.01 0.18 1.08 -0.75 4.34 4.85 2f2iA12 ARG 24 HB2 0.01 0.02 -0.10 -0.04 1.90 1.79 2f2iA12 ARG 24 HB3 0.01 0.03 0.17 -0.04 1.80 1.96 2f2iA12 ARG 24 HG2 0.00 0.02 -0.05 -0.04 1.67 1.61 2f2iA12 ARG 24 HG3 0.01 -0.00 -0.20 -0.04 1.67 1.43 2f2iA12 ARG 24 HD2 0.01 -0.10 0.18 -0.04 3.22 3.27 2f2iA12 ARG 24 HD3 0.01 0.03 -0.13 -0.04 3.22 3.08 2f2iA12 ASN 25 H 0.01 0.23 0.18 -0.55 8.53 8.41 2f2iA12 ASN 25 HA 0.01 0.05 0.34 -0.75 4.76 4.40 2f2iA12 ASN 25 HB2 0.01 -0.02 -0.11 -0.04 2.88 2.71 2f2iA12 ASN 25 HB3 0.01 0.16 0.13 -0.04 2.79 3.04 2f2iA12 ASN 25 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2f2iA12 ASN 25 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2f2iA12 GLY 26 H 0.02 0.02 -0.36 -0.55 8.43 7.56 2f2iA12 GLY 26 HA2 0.02 -0.01 0.17 -0.51 4.01 3.68 2f2iA12 GLY 26 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 2f2iA12 LEU 27 H 0.02 0.20 -0.45 -0.55 8.37 7.58 2f2iA12 LEU 27 HA 0.02 0.22 0.82 -0.75 4.35 4.66 2f2iA12 LEU 27 HB2 0.01 0.07 -0.21 -0.04 1.64 1.47 2f2iA12 LEU 27 HB3 0.01 0.05 0.04 -0.04 1.64 1.71 2f2iA12 LEU 27 HG 0.01 0.00 -0.20 -0.04 1.64 1.41 2f2iA12 LEU 27 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2f2iA12 LEU 27 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2f2iA12 PRO 28 HA 0.01 0.06 0.53 -0.51 4.44 4.54 2f2iA12 PRO 28 HB2 0.00 0.04 0.25 -0.04 2.28 2.54 2f2iA12 PRO 28 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2f2iA12 PRO 28 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 2f2iA12 PRO 28 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2f2iA12 PRO 28 HD2 0.02 0.13 0.16 -0.04 3.68 3.94 2f2iA12 PRO 28 HD3 0.03 0.15 0.10 -0.04 3.65 3.89 2f2iA12 VAL 29 H 0.01 0.43 0.27 -0.55 8.24 8.39 2f2iA12 VAL 29 HA 0.00 0.08 0.43 -0.75 4.13 3.89 2f2iA12 VAL 29 HB 0.00 -0.02 0.10 -0.04 2.12 2.17 2f2iA12 VAL 29 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 2f2iA12 VAL 29 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.76