============================================================================= 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 -8.802 6.343 -2.545 -99.200 -91.000 TRP6 19 1.020 -11.059 6.317 -1.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA6 CYS 1 HA 0.01 0.10 0.18 -0.75 4.58 4.12 2f2iA6 CYS 1 HB2 0.01 0.28 0.01 -0.04 2.97 3.23 2f2iA6 CYS 1 HB3 0.01 -0.09 -0.02 -0.04 2.97 2.82 2f2iA6 GLY 2 H 0.01 0.20 -0.15 -0.55 8.43 7.94 2f2iA6 GLY 2 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 2f2iA6 GLY 2 HA3 0.01 0.10 0.50 -0.51 4.01 4.10 2f2iA6 GLU 3 H 0.00 0.29 -0.92 -0.55 8.60 7.43 2f2iA6 GLU 3 HA -0.00 0.05 0.36 -0.75 4.29 3.95 2f2iA6 GLU 3 HB2 0.00 -0.05 -0.08 -0.04 2.09 1.92 2f2iA6 GLU 3 HB3 -0.00 -0.04 0.14 -0.04 1.99 2.04 2f2iA6 GLU 3 HG2 0.00 0.28 0.05 -0.04 2.34 2.63 2f2iA6 GLU 3 HG3 0.00 -0.11 0.04 -0.04 2.34 2.24 2f2iA6 THR 4 H -0.01 0.14 0.21 -0.55 8.28 8.07 2f2iA6 THR 4 HA -0.02 0.18 0.98 -0.75 4.39 4.77 2f2iA6 THR 4 HB -0.05 0.09 0.12 -0.04 4.32 4.44 2f2iA6 THR 4 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.13 2f2iA6 CYS 5 H -0.03 0.33 -0.07 -0.55 8.50 8.19 2f2iA6 CYS 5 HA -0.01 0.54 0.78 -0.75 4.58 5.13 2f2iA6 CYS 5 HB2 -0.01 -0.44 -0.34 -0.04 2.97 2.14 2f2iA6 CYS 5 HB3 -0.00 0.13 -0.68 -0.04 2.97 2.37 2f2iA6 VAL 6 H -0.01 0.58 0.19 -0.55 8.24 8.45 2f2iA6 VAL 6 HA -0.03 0.17 0.61 -0.75 4.13 4.12 2f2iA6 VAL 6 HB -0.01 -0.02 0.24 -0.04 2.12 2.29 2f2iA6 VAL 6 HG13 -0.02 0.01 0.03 -0.04 0.97 0.96 2f2iA6 VAL 6 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2f2iA6 GLY 7 H -0.03 0.59 -0.15 -0.55 8.43 8.30 2f2iA6 GLY 7 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 2f2iA6 GLY 7 HA3 -0.02 0.18 0.57 -0.51 4.01 4.23 2f2iA6 GLY 8 H -0.01 0.01 -0.42 -0.55 8.43 7.46 2f2iA6 GLY 8 HA2 0.01 -0.02 0.20 -0.51 4.01 3.68 2f2iA6 GLY 8 HA3 0.00 0.30 0.81 -0.51 4.01 4.62 2f2iA6 THR 9 H -0.01 0.09 -0.46 -0.55 8.28 7.35 2f2iA6 THR 9 HA 0.00 0.19 0.64 -0.75 4.39 4.46 2f2iA6 THR 9 HB -0.00 0.05 -0.10 -0.04 4.32 4.23 2f2iA6 THR 9 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.13 2f2iA6 CYS 10 H 0.00 0.28 0.13 -0.55 8.50 8.36 2f2iA6 CYS 10 HA -0.00 0.13 0.79 -0.75 4.58 4.74 2f2iA6 CYS 10 HB2 0.01 0.16 0.06 -0.04 2.97 3.15 2f2iA6 CYS 10 HB3 0.00 0.01 -0.15 -0.04 2.97 2.80 2f2iA6 ASN 11 H -0.00 0.16 0.09 -0.55 8.53 8.23 2f2iA6 ASN 11 HA -0.00 0.09 0.43 -0.75 4.76 4.53 2f2iA6 ASN 11 HB2 -0.00 0.01 0.10 -0.04 2.88 2.95 2f2iA6 ASN 11 HB3 -0.00 -0.05 0.13 -0.04 2.79 2.83 2f2iA6 ASN 11 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2f2iA6 ASN 11 HD22 -0.00 0.00 -0.00 -0.04 7.74 7.69 2f2iA6 THR 12 H 0.00 -0.01 -0.05 -0.55 8.28 7.68 2f2iA6 THR 12 HA 0.00 0.12 0.43 -0.75 4.39 4.18 2f2iA6 THR 12 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 2f2iA6 THR 12 HG23 0.00 0.03 -0.01 -0.04 1.22 1.21 2f2iA6 PRO 13 HA 0.00 0.03 0.40 -0.51 4.44 4.36 2f2iA6 PRO 13 HB2 0.00 0.00 0.08 -0.04 2.28 2.32 2f2iA6 PRO 13 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2f2iA6 PRO 13 HG2 0.00 -0.00 0.12 -0.04 2.03 2.10 2f2iA6 PRO 13 HG3 0.00 0.09 0.14 -0.04 2.03 2.23 2f2iA6 PRO 13 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2f2iA6 PRO 13 HD3 0.00 0.28 0.36 -0.04 3.65 4.25 2f2iA6 GLY 14 H 0.00 0.17 0.15 -0.55 8.43 8.21 2f2iA6 GLY 14 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 2f2iA6 GLY 14 HA3 0.01 0.17 0.71 -0.51 4.01 4.39 2f2iA6 CYS 15 H 0.01 0.40 -0.28 -0.55 8.50 8.09 2f2iA6 CYS 15 HA 0.01 0.19 0.66 -0.75 4.58 4.69 2f2iA6 CYS 15 HB2 0.01 0.01 -0.02 -0.04 2.97 2.93 2f2iA6 CYS 15 HB3 0.01 -0.02 -0.29 -0.04 2.97 2.63 2f2iA6 THR 16 H 0.01 0.64 0.31 -0.55 8.28 8.69 2f2iA6 THR 16 HA 0.01 0.07 0.70 -0.75 4.39 4.42 2f2iA6 THR 16 HB 0.02 0.01 0.11 -0.04 4.32 4.42 2f2iA6 THR 16 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 2f2iA6 CYS 17 H 0.02 0.17 0.13 -0.55 8.50 8.27 2f2iA6 CYS 17 HA 0.03 0.13 0.33 -0.75 4.58 4.32 2f2iA6 CYS 17 HB2 0.01 0.06 -0.15 -0.04 2.97 2.86 2f2iA6 CYS 17 HB3 0.02 0.06 0.13 -0.04 2.97 3.14 2f2iA6 SER 18 H 0.06 0.80 0.26 -0.55 8.46 9.03 2f2iA6 SER 18 HA 0.11 0.05 0.68 -0.75 4.49 4.57 2f2iA6 SER 18 HB2 0.06 0.07 -0.24 -0.04 3.95 3.79 2f2iA6 SER 18 HB3 0.09 0.03 0.05 -0.04 3.93 4.06 2f2iA6 TRP 19 H 0.26 0.19 0.12 -0.55 7.97 7.98 2f2iA6 TRP 19 HA 0.00 0.05 0.34 -0.75 4.62 4.26 2f2iA6 TRP 19 HB2 0.00 -0.02 -0.09 -0.04 3.23 3.08 2f2iA6 TRP 19 HB3 0.00 0.19 0.13 -0.04 3.23 3.50 2f2iA6 TRP 19 HD1 0.00 0.03 0.06 -0.04 7.22 7.27 2f2iA6 TRP 19 HE1 0.00 0.01 0.02 -0.04 10.20 10.19 2f2iA6 TRP 19 HE3 0.00 -0.05 0.06 -0.04 7.59 7.56 2f2iA6 TRP 19 HZ2 0.00 0.01 0.01 -0.04 7.44 7.41 2f2iA6 TRP 19 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 2f2iA6 TRP 19 HH2 0.00 0.00 0.00 -0.04 7.19 7.15 2f2iA6 ASP 20 H 0.04 0.03 -0.24 -0.55 8.40 7.67 2f2iA6 ASP 20 HA -0.06 -0.07 0.23 -0.75 4.63 3.98 2f2iA6 ASP 20 HB2 -0.37 0.27 -0.09 -0.04 2.71 2.47 2f2iA6 ASP 20 HB3 -0.16 0.00 0.23 -0.04 2.70 2.73 2f2iA6 LYS 21 H 0.05 0.31 -0.78 -0.55 8.42 7.45 2f2iA6 LYS 21 HA 0.00 0.25 0.97 -0.75 4.32 4.79 2f2iA6 LYS 21 HB2 0.09 0.01 0.01 -0.04 1.87 1.94 2f2iA6 LYS 21 HB3 0.05 0.04 -0.01 -0.04 1.79 1.83 2f2iA6 LYS 21 HG2 0.04 0.26 -0.15 -0.04 1.46 1.57 2f2iA6 LYS 21 HG3 0.17 -0.07 0.01 -0.04 1.46 1.53 2f2iA6 LYS 21 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 2f2iA6 LYS 21 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 2f2iA6 LYS 21 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.81 2f2iA6 LYS 21 HE3 -0.05 0.16 -0.22 -0.04 2.99 2.84 2f2iA6 CYS 22 H 0.01 0.74 0.00 -0.55 8.50 8.70 2f2iA6 CYS 22 HA 0.02 0.16 0.44 -0.75 4.58 4.46 2f2iA6 CYS 22 HB2 0.01 -0.02 -0.12 -0.04 2.97 2.80 2f2iA6 CYS 22 HB3 0.01 0.04 -0.29 -0.04 2.97 2.69 2f2iA6 THR 23 H 0.03 0.60 0.21 -0.55 8.28 8.58 2f2iA6 THR 23 HA 0.03 0.08 0.59 -0.75 4.39 4.33 2f2iA6 THR 23 HB 0.03 -0.14 -0.25 -0.04 4.32 3.91 2f2iA6 THR 23 HG23 0.05 0.03 -0.18 -0.04 1.22 1.08 2f2iA6 ARG 24 H 0.02 0.78 0.28 -0.55 8.46 8.99 2f2iA6 ARG 24 HA 0.01 0.09 0.81 -0.75 4.34 4.49 2f2iA6 ARG 24 HB2 0.01 0.06 -0.23 -0.04 1.90 1.70 2f2iA6 ARG 24 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 2f2iA6 ARG 24 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.49 2f2iA6 ARG 24 HG3 0.01 0.06 0.13 -0.04 1.67 1.83 2f2iA6 ARG 24 HD2 0.01 0.02 -0.30 -0.04 3.22 2.91 2f2iA6 ARG 24 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.09 2f2iA6 ASN 25 H 0.01 0.21 0.18 -0.55 8.53 8.38 2f2iA6 ASN 25 HA 0.01 0.04 0.34 -0.75 4.76 4.39 2f2iA6 ASN 25 HB2 0.01 0.18 -0.15 -0.04 2.88 2.87 2f2iA6 ASN 25 HB3 0.01 0.02 0.22 -0.04 2.79 2.99 2f2iA6 ASN 25 HD21 0.00 0.01 0.04 -0.04 7.03 7.05 2f2iA6 ASN 25 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 2f2iA6 GLY 26 H 0.01 -0.00 -0.35 -0.55 8.43 7.54 2f2iA6 GLY 26 HA2 0.01 -0.02 0.19 -0.51 4.01 3.68 2f2iA6 GLY 26 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 2f2iA6 LEU 27 H 0.01 0.18 -0.32 -0.55 8.37 7.70 2f2iA6 LEU 27 HA 0.02 0.16 0.61 -0.75 4.35 4.38 2f2iA6 LEU 27 HB2 0.01 0.10 -0.33 -0.04 1.64 1.38 2f2iA6 LEU 27 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2f2iA6 LEU 27 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 2f2iA6 LEU 27 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 2f2iA6 LEU 27 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 2f2iA6 PRO 28 HA 0.03 0.07 0.44 -0.51 4.44 4.46 2f2iA6 PRO 28 HB2 0.03 0.05 0.19 -0.04 2.28 2.52 2f2iA6 PRO 28 HB3 0.05 0.01 0.02 -0.04 2.02 2.06 2f2iA6 PRO 28 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 2f2iA6 PRO 28 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 2f2iA6 PRO 28 HD2 0.02 0.14 0.13 -0.04 3.68 3.93 2f2iA6 PRO 28 HD3 0.03 0.11 0.08 -0.04 3.65 3.83 2f2iA6 VAL 29 H 0.02 0.49 0.19 -0.55 8.24 8.39 2f2iA6 VAL 29 HA 0.01 0.06 0.42 -0.75 4.13 3.88 2f2iA6 VAL 29 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 2f2iA6 VAL 29 HG13 0.01 -0.04 -0.14 -0.04 0.97 0.76 2f2iA6 VAL 29 HG23 0.01 0.01 0.09 -0.04 0.95 1.02