============================================================================= 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 -4.950 6.046 -1.483 -99.200 -91.000 TRP6 19 1.020 -3.967 7.558 0.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA9 CYS 1 HA 0.00 0.11 0.17 -0.75 4.58 4.10 2f2iA9 CYS 1 HB2 -0.01 0.36 -0.10 -0.04 2.97 3.17 2f2iA9 CYS 1 HB3 -0.01 -0.08 -0.09 -0.04 2.97 2.75 2f2iA9 GLY 2 H 0.03 0.22 -0.07 -0.55 8.43 8.07 2f2iA9 GLY 2 HA2 0.05 0.02 0.39 -0.51 4.01 3.95 2f2iA9 GLY 2 HA3 0.03 0.10 0.51 -0.51 4.01 4.14 2f2iA9 GLU 3 H 0.01 0.30 -0.91 -0.55 8.60 7.45 2f2iA9 GLU 3 HA 0.01 0.06 0.36 -0.75 4.29 3.97 2f2iA9 GLU 3 HB2 -0.01 -0.09 -0.10 -0.04 2.09 1.85 2f2iA9 GLU 3 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 2f2iA9 GLU 3 HG2 0.00 0.31 0.02 -0.04 2.34 2.63 2f2iA9 GLU 3 HG3 -0.00 -0.09 0.01 -0.04 2.34 2.21 2f2iA9 THR 4 H 0.00 0.16 0.20 -0.55 8.28 8.09 2f2iA9 THR 4 HA -0.01 0.05 0.94 -0.75 4.39 4.62 2f2iA9 THR 4 HB 0.01 0.11 0.05 -0.04 4.32 4.45 2f2iA9 THR 4 HG23 0.04 0.03 0.04 -0.04 1.22 1.28 2f2iA9 CYS 5 H -0.03 0.14 -0.23 -0.55 8.50 7.84 2f2iA9 CYS 5 HA -0.02 0.48 0.65 -0.75 4.58 4.93 2f2iA9 CYS 5 HB2 -0.04 -0.43 -0.36 -0.04 2.97 2.11 2f2iA9 CYS 5 HB3 -0.05 0.12 -0.65 -0.04 2.97 2.35 2f2iA9 VAL 6 H -0.01 0.59 0.20 -0.55 8.24 8.46 2f2iA9 VAL 6 HA -0.00 0.17 0.59 -0.75 4.13 4.13 2f2iA9 VAL 6 HB -0.01 -0.02 0.23 -0.04 2.12 2.28 2f2iA9 VAL 6 HG13 -0.00 0.01 0.04 -0.04 0.97 0.98 2f2iA9 VAL 6 HG23 -0.01 0.02 0.03 -0.04 0.95 0.96 2f2iA9 GLY 7 H -0.01 0.60 -0.18 -0.55 8.43 8.30 2f2iA9 GLY 7 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 2f2iA9 GLY 7 HA3 -0.01 0.18 0.57 -0.51 4.01 4.24 2f2iA9 GLY 8 H -0.02 -0.00 -0.44 -0.55 8.43 7.42 2f2iA9 GLY 8 HA2 -0.04 -0.02 0.20 -0.51 4.01 3.64 2f2iA9 GLY 8 HA3 -0.03 0.30 0.80 -0.51 4.01 4.58 2f2iA9 THR 9 H -0.02 0.10 -0.45 -0.55 8.28 7.36 2f2iA9 THR 9 HA -0.02 0.19 0.64 -0.75 4.39 4.43 2f2iA9 THR 9 HB -0.01 0.05 -0.11 -0.04 4.32 4.20 2f2iA9 THR 9 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 2f2iA9 CYS 10 H -0.03 0.28 0.12 -0.55 8.50 8.32 2f2iA9 CYS 10 HA -0.03 0.10 0.76 -0.75 4.58 4.66 2f2iA9 CYS 10 HB2 -0.04 0.16 0.07 -0.04 2.97 3.12 2f2iA9 CYS 10 HB3 -0.03 0.00 -0.13 -0.04 2.97 2.76 2f2iA9 ASN 11 H -0.02 0.16 0.08 -0.55 8.53 8.21 2f2iA9 ASN 11 HA -0.01 0.11 0.45 -0.75 4.76 4.56 2f2iA9 ASN 11 HB2 -0.01 0.03 0.01 -0.04 2.88 2.88 2f2iA9 ASN 11 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 2f2iA9 ASN 11 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 2f2iA9 ASN 11 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 2f2iA9 THR 12 H -0.01 -0.03 -0.11 -0.55 8.28 7.58 2f2iA9 THR 12 HA -0.01 0.16 0.53 -0.75 4.39 4.31 2f2iA9 THR 12 HB -0.02 -0.05 -0.03 -0.04 4.32 4.18 2f2iA9 THR 12 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.19 2f2iA9 PRO 13 HA -0.01 0.03 0.38 -0.51 4.44 4.33 2f2iA9 PRO 13 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 2f2iA9 PRO 13 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2f2iA9 PRO 13 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2f2iA9 PRO 13 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 2f2iA9 PRO 13 HD2 -0.01 0.06 0.22 -0.04 3.68 3.90 2f2iA9 PRO 13 HD3 -0.01 0.35 0.40 -0.04 3.65 4.36 2f2iA9 GLY 14 H -0.02 0.17 0.16 -0.55 8.43 8.19 2f2iA9 GLY 14 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2f2iA9 GLY 14 HA3 -0.02 0.16 0.67 -0.51 4.01 4.31 2f2iA9 CYS 15 H -0.03 0.39 -0.31 -0.55 8.50 8.00 2f2iA9 CYS 15 HA -0.04 0.23 0.72 -0.75 4.58 4.74 2f2iA9 CYS 15 HB2 -0.03 0.04 -0.01 -0.04 2.97 2.93 2f2iA9 CYS 15 HB3 -0.05 -0.08 -0.26 -0.04 2.97 2.54 2f2iA9 THR 16 H -0.07 0.73 0.40 -0.55 8.28 8.79 2f2iA9 THR 16 HA -0.08 0.09 0.72 -0.75 4.39 4.37 2f2iA9 THR 16 HB -0.13 -0.04 -0.01 -0.04 4.32 4.10 2f2iA9 THR 16 HG23 -0.08 -0.01 0.03 -0.04 1.22 1.12 2f2iA9 CYS 17 H -0.10 0.17 0.15 -0.55 8.50 8.17 2f2iA9 CYS 17 HA -0.17 0.16 0.49 -0.75 4.58 4.30 2f2iA9 CYS 17 HB2 -0.08 0.04 -0.14 -0.04 2.97 2.76 2f2iA9 CYS 17 HB3 -0.09 0.06 0.15 -0.04 2.97 3.05 2f2iA9 SER 18 H -0.39 0.92 0.35 -0.55 8.46 8.78 2f2iA9 SER 18 HA -0.32 0.04 0.66 -0.75 4.49 4.12 2f2iA9 SER 18 HB2 -1.41 0.06 -0.04 -0.04 3.95 2.51 2f2iA9 SER 18 HB3 -1.08 -0.02 -0.01 -0.04 3.93 2.79 2f2iA9 TRP 19 H -0.02 0.17 0.11 -0.55 7.97 7.67 2f2iA9 TRP 19 HA 0.00 0.03 0.32 -0.75 4.62 4.21 2f2iA9 TRP 19 HB2 0.00 0.04 0.16 -0.04 3.23 3.39 2f2iA9 TRP 19 HB3 0.00 -0.01 0.05 -0.04 3.23 3.23 2f2iA9 TRP 19 HD1 0.00 -0.01 0.02 -0.04 7.22 7.19 2f2iA9 TRP 19 HE1 0.00 0.00 -0.10 -0.04 10.20 10.06 2f2iA9 TRP 19 HE3 0.00 -0.03 -0.08 -0.04 7.59 7.45 2f2iA9 TRP 19 HZ2 0.00 0.00 -0.13 -0.04 7.44 7.27 2f2iA9 TRP 19 HZ3 0.00 0.00 -0.06 -0.04 7.13 7.03 2f2iA9 TRP 19 HH2 0.00 0.03 -0.11 -0.04 7.19 7.07 2f2iA9 ASP 20 H -0.00 0.01 -0.26 -0.55 8.40 7.60 2f2iA9 ASP 20 HA -0.00 -0.08 0.24 -0.75 4.63 4.03 2f2iA9 ASP 20 HB2 0.10 0.21 -0.11 -0.04 2.71 2.87 2f2iA9 ASP 20 HB3 0.05 0.01 0.24 -0.04 2.70 2.95 2f2iA9 LYS 21 H -0.18 0.28 -0.32 -0.55 8.42 7.65 2f2iA9 LYS 21 HA -0.01 0.04 0.81 -0.75 4.32 4.41 2f2iA9 LYS 21 HB2 0.04 0.03 -0.07 -0.04 1.87 1.82 2f2iA9 LYS 21 HB3 0.09 0.10 0.02 -0.04 1.79 1.96 2f2iA9 LYS 21 HG2 0.12 0.07 -0.01 -0.04 1.46 1.61 2f2iA9 LYS 21 HG3 0.30 0.18 -0.42 -0.04 1.46 1.49 2f2iA9 LYS 21 HD2 0.46 -0.06 -0.04 -0.04 1.69 2.02 2f2iA9 LYS 21 HD3 0.19 0.04 0.00 -0.04 1.68 1.87 2f2iA9 LYS 21 HE2 0.18 0.00 0.00 -0.04 2.99 3.13 2f2iA9 LYS 21 HE3 0.10 -0.05 0.01 -0.04 2.99 3.01 2f2iA9 CYS 22 H -0.04 0.87 0.12 -0.55 8.50 8.91 2f2iA9 CYS 22 HA -0.15 0.25 0.72 -0.75 4.58 4.65 2f2iA9 CYS 22 HB2 -0.04 -0.02 -0.17 -0.04 2.97 2.70 2f2iA9 CYS 22 HB3 -0.06 0.03 -0.29 -0.04 2.97 2.62 2f2iA9 THR 23 H -0.17 0.80 0.30 -0.55 8.28 8.66 2f2iA9 THR 23 HA -0.02 0.18 0.94 -0.75 4.39 4.74 2f2iA9 THR 23 HB -0.02 -0.06 -0.29 -0.04 4.32 3.91 2f2iA9 THR 23 HG23 -0.10 -0.01 -0.42 -0.04 1.22 0.65 2f2iA9 ARG 24 H -0.00 0.85 0.38 -0.55 8.46 9.13 2f2iA9 ARG 24 HA -0.03 0.10 0.86 -0.75 4.34 4.52 2f2iA9 ARG 24 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 2f2iA9 ARG 24 HB3 -0.02 0.07 -0.21 -0.04 1.80 1.60 2f2iA9 ARG 24 HG2 0.00 -0.02 0.08 -0.04 1.67 1.68 2f2iA9 ARG 24 HG3 0.00 -0.00 -0.05 -0.04 1.67 1.58 2f2iA9 ARG 24 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 2f2iA9 ARG 24 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2f2iA9 ASN 25 H -0.01 0.22 0.19 -0.55 8.53 8.38 2f2iA9 ASN 25 HA 0.00 0.04 0.35 -0.75 4.76 4.40 2f2iA9 ASN 25 HB2 0.01 0.20 -0.02 -0.04 2.88 3.03 2f2iA9 ASN 25 HB3 0.01 0.01 0.21 -0.04 2.79 2.98 2f2iA9 ASN 25 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 2f2iA9 ASN 25 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2f2iA9 GLY 26 H -0.00 -0.00 -0.35 -0.55 8.43 7.53 2f2iA9 GLY 26 HA2 0.03 -0.01 0.18 -0.51 4.01 3.69 2f2iA9 GLY 26 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 2f2iA9 LEU 27 H 0.03 0.22 -0.37 -0.55 8.37 7.71 2f2iA9 LEU 27 HA 0.11 0.20 0.75 -0.75 4.35 4.66 2f2iA9 LEU 27 HB2 0.04 0.08 0.01 -0.04 1.64 1.72 2f2iA9 LEU 27 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.58 2f2iA9 LEU 27 HG 0.04 0.11 -0.50 -0.04 1.64 1.24 2f2iA9 LEU 27 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2f2iA9 LEU 27 HD23 0.05 -0.00 0.04 -0.04 0.89 0.94 2f2iA9 PRO 28 HA 0.09 0.10 0.52 -0.51 4.44 4.64 2f2iA9 PRO 28 HB2 0.12 0.04 0.26 -0.04 2.28 2.66 2f2iA9 PRO 28 HB3 0.25 0.06 0.08 -0.04 2.02 2.37 2f2iA9 PRO 28 HG2 0.14 0.04 0.07 -0.04 2.03 2.24 2f2iA9 PRO 28 HG3 0.41 0.03 0.01 -0.04 2.03 2.43 2f2iA9 PRO 28 HD2 0.10 0.13 0.08 -0.04 3.68 3.94 2f2iA9 PRO 28 HD3 0.17 0.16 0.17 -0.04 3.65 4.11 2f2iA9 VAL 29 H 0.04 0.49 0.03 -0.55 8.24 8.24 2f2iA9 VAL 29 HA 0.03 0.07 0.42 -0.75 4.13 3.90 2f2iA9 VAL 29 HB 0.01 0.01 0.07 -0.04 2.12 2.17 2f2iA9 VAL 29 HG13 0.01 -0.02 -0.00 -0.04 0.97 0.92 2f2iA9 VAL 29 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82