============================================================================= 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 -9.024 6.076 -2.630 -99.200 -91.000 TRP6 19 1.020 -7.953 6.841 -4.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA3 CYS 1 HA 0.01 0.12 0.17 -0.75 4.58 4.12 2f2iA3 CYS 1 HB2 0.01 0.26 -0.07 -0.04 2.97 3.13 2f2iA3 CYS 1 HB3 0.01 -0.06 -0.06 -0.04 2.97 2.82 2f2iA3 GLY 2 H 0.02 0.21 -0.06 -0.55 8.43 8.04 2f2iA3 GLY 2 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2f2iA3 GLY 2 HA3 0.01 0.11 0.49 -0.51 4.01 4.11 2f2iA3 GLU 3 H 0.00 0.10 -0.96 -0.55 8.60 7.19 2f2iA3 GLU 3 HA -0.01 0.08 0.35 -0.75 4.29 3.96 2f2iA3 GLU 3 HB2 -0.00 -0.05 -0.05 -0.04 2.09 1.95 2f2iA3 GLU 3 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.03 2f2iA3 GLU 3 HG2 -0.00 0.21 -0.00 -0.04 2.34 2.50 2f2iA3 GLU 3 HG3 -0.00 -0.09 0.03 -0.04 2.34 2.23 2f2iA3 THR 4 H -0.02 0.16 0.21 -0.55 8.28 8.07 2f2iA3 THR 4 HA -0.04 0.22 0.95 -0.75 4.39 4.76 2f2iA3 THR 4 HB -0.06 0.04 0.07 -0.04 4.32 4.32 2f2iA3 THR 4 HG23 -0.09 0.07 -0.04 -0.04 1.22 1.12 2f2iA3 CYS 5 H -0.04 0.34 -0.10 -0.55 8.50 8.16 2f2iA3 CYS 5 HA -0.01 0.56 0.85 -0.75 4.58 5.23 2f2iA3 CYS 5 HB2 -0.01 -0.43 -0.34 -0.04 2.97 2.15 2f2iA3 CYS 5 HB3 -0.00 0.13 -0.69 -0.04 2.97 2.37 2f2iA3 VAL 6 H -0.01 0.57 0.18 -0.55 8.24 8.43 2f2iA3 VAL 6 HA -0.02 0.17 0.62 -0.75 4.13 4.15 2f2iA3 VAL 6 HB -0.01 -0.02 0.23 -0.04 2.12 2.29 2f2iA3 VAL 6 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 2f2iA3 VAL 6 HG23 -0.02 0.01 0.03 -0.04 0.95 0.94 2f2iA3 GLY 7 H -0.02 0.58 -0.15 -0.55 8.43 8.29 2f2iA3 GLY 7 HA2 -0.01 0.05 0.27 -0.51 4.01 3.80 2f2iA3 GLY 7 HA3 -0.01 0.18 0.56 -0.51 4.01 4.24 2f2iA3 GLY 8 H -0.01 0.00 -0.42 -0.55 8.43 7.46 2f2iA3 GLY 8 HA2 0.01 -0.03 0.19 -0.51 4.01 3.67 2f2iA3 GLY 8 HA3 0.01 0.31 0.81 -0.51 4.01 4.62 2f2iA3 THR 9 H -0.00 0.08 -0.47 -0.55 8.28 7.33 2f2iA3 THR 9 HA 0.00 0.19 0.64 -0.75 4.39 4.46 2f2iA3 THR 9 HB -0.00 0.05 -0.10 -0.04 4.32 4.23 2f2iA3 THR 9 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.13 2f2iA3 CYS 10 H 0.00 0.28 0.13 -0.55 8.50 8.37 2f2iA3 CYS 10 HA -0.00 0.16 0.82 -0.75 4.58 4.81 2f2iA3 CYS 10 HB2 0.00 0.17 0.07 -0.04 2.97 3.17 2f2iA3 CYS 10 HB3 0.00 -0.02 -0.10 -0.04 2.97 2.81 2f2iA3 ASN 11 H -0.00 0.18 0.11 -0.55 8.53 8.27 2f2iA3 ASN 11 HA -0.00 0.11 0.46 -0.75 4.76 4.57 2f2iA3 ASN 11 HB2 -0.00 0.03 0.05 -0.04 2.88 2.91 2f2iA3 ASN 11 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 2f2iA3 ASN 11 HD21 -0.01 0.03 0.08 -0.04 7.03 7.10 2f2iA3 ASN 11 HD22 -0.01 0.01 0.05 -0.04 7.74 7.76 2f2iA3 THR 12 H -0.00 -0.02 -0.11 -0.55 8.28 7.60 2f2iA3 THR 12 HA 0.00 0.17 0.55 -0.75 4.39 4.36 2f2iA3 THR 12 HB 0.00 -0.06 0.01 -0.04 4.32 4.23 2f2iA3 THR 12 HG23 0.00 0.03 -0.03 -0.04 1.22 1.19 2f2iA3 PRO 13 HA 0.00 0.03 0.39 -0.51 4.44 4.34 2f2iA3 PRO 13 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2f2iA3 PRO 13 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2f2iA3 PRO 13 HG2 0.00 0.00 0.12 -0.04 2.03 2.11 2f2iA3 PRO 13 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 2f2iA3 PRO 13 HD2 0.00 0.05 0.23 -0.04 3.68 3.91 2f2iA3 PRO 13 HD3 0.00 0.40 0.44 -0.04 3.65 4.45 2f2iA3 GLY 14 H 0.00 0.18 0.15 -0.55 8.43 8.22 2f2iA3 GLY 14 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 2f2iA3 GLY 14 HA3 0.01 0.19 0.78 -0.51 4.01 4.48 2f2iA3 CYS 15 H 0.01 0.43 -0.22 -0.55 8.50 8.17 2f2iA3 CYS 15 HA 0.01 0.31 0.77 -0.75 4.58 4.92 2f2iA3 CYS 15 HB2 0.01 0.02 0.03 -0.04 2.97 2.99 2f2iA3 CYS 15 HB3 0.01 -0.08 -0.25 -0.04 2.97 2.61 2f2iA3 THR 16 H 0.02 0.51 0.29 -0.55 8.28 8.54 2f2iA3 THR 16 HA 0.01 0.11 0.72 -0.75 4.39 4.48 2f2iA3 THR 16 HB 0.01 0.02 0.02 -0.04 4.32 4.33 2f2iA3 THR 16 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 2f2iA3 CYS 17 H 0.02 0.18 0.13 -0.55 8.50 8.27 2f2iA3 CYS 17 HA 0.02 0.13 0.34 -0.75 4.58 4.33 2f2iA3 CYS 17 HB2 0.01 0.06 -0.17 -0.04 2.97 2.83 2f2iA3 CYS 17 HB3 0.02 0.07 0.13 -0.04 2.97 3.14 2f2iA3 SER 18 H 0.06 0.82 0.21 -0.55 8.46 9.00 2f2iA3 SER 18 HA 0.09 0.04 0.66 -0.75 4.49 4.53 2f2iA3 SER 18 HB2 0.10 0.05 0.01 -0.04 3.95 4.07 2f2iA3 SER 18 HB3 0.09 -0.01 -0.01 -0.04 3.93 3.97 2f2iA3 TRP 19 H 0.20 0.18 0.10 -0.55 7.97 7.90 2f2iA3 TRP 19 HA 0.00 0.04 0.34 -0.75 4.62 4.25 2f2iA3 TRP 19 HB2 0.00 -0.02 -0.08 -0.04 3.23 3.09 2f2iA3 TRP 19 HB3 0.00 0.20 0.10 -0.04 3.23 3.49 2f2iA3 TRP 19 HD1 0.00 -0.03 0.04 -0.04 7.22 7.19 2f2iA3 TRP 19 HE1 0.00 -0.01 0.01 -0.04 10.20 10.16 2f2iA3 TRP 19 HE3 0.00 0.04 0.03 -0.04 7.59 7.62 2f2iA3 TRP 19 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 2f2iA3 TRP 19 HZ3 0.00 0.02 0.01 -0.04 7.13 7.12 2f2iA3 TRP 19 HH2 0.00 0.00 0.01 -0.04 7.19 7.16 2f2iA3 ASP 20 H 0.04 0.03 -0.19 -0.55 8.40 7.73 2f2iA3 ASP 20 HA -0.05 -0.08 0.24 -0.75 4.63 3.99 2f2iA3 ASP 20 HB2 -0.34 0.22 -0.15 -0.04 2.71 2.40 2f2iA3 ASP 20 HB3 -0.16 0.01 0.24 -0.04 2.70 2.74 2f2iA3 LYS 21 H 0.03 0.25 -0.80 -0.55 8.42 7.35 2f2iA3 LYS 21 HA -0.04 0.27 1.02 -0.75 4.32 4.82 2f2iA3 LYS 21 HB2 0.11 0.06 0.00 -0.04 1.87 2.01 2f2iA3 LYS 21 HB3 0.03 0.05 -0.03 -0.04 1.79 1.80 2f2iA3 LYS 21 HG2 -0.23 0.21 -0.19 -0.04 1.46 1.21 2f2iA3 LYS 21 HG3 -0.00 -0.06 -0.02 -0.04 1.46 1.34 2f2iA3 LYS 21 HD2 -0.13 0.10 0.00 -0.04 1.69 1.62 2f2iA3 LYS 21 HD3 -0.24 -0.08 -0.03 -0.04 1.68 1.29 2f2iA3 LYS 21 HE2 -0.03 -0.11 0.03 -0.04 2.99 2.84 2f2iA3 LYS 21 HE3 -0.02 0.07 0.01 -0.04 2.99 3.02 2f2iA3 CYS 22 H 0.00 0.65 -0.16 -0.55 8.50 8.45 2f2iA3 CYS 22 HA 0.02 0.24 0.52 -0.75 4.58 4.61 2f2iA3 CYS 22 HB2 0.01 -0.07 -0.14 -0.04 2.97 2.72 2f2iA3 CYS 22 HB3 0.01 0.06 -0.32 -0.04 2.97 2.68 2f2iA3 THR 23 H 0.03 0.81 0.24 -0.55 8.28 8.81 2f2iA3 THR 23 HA 0.03 0.11 0.72 -0.75 4.39 4.50 2f2iA3 THR 23 HB 0.03 -0.10 -0.33 -0.04 4.32 3.88 2f2iA3 THR 23 HG23 0.06 0.04 -0.29 -0.04 1.22 0.99 2f2iA3 ARG 24 H 0.02 0.86 0.33 -0.55 8.46 9.11 2f2iA3 ARG 24 HA 0.01 0.20 0.99 -0.75 4.34 4.79 2f2iA3 ARG 24 HB2 0.01 0.05 -0.05 -0.04 1.90 1.87 2f2iA3 ARG 24 HB3 0.01 0.01 0.23 -0.04 1.80 2.01 2f2iA3 ARG 24 HG2 0.01 0.02 -0.02 -0.04 1.67 1.63 2f2iA3 ARG 24 HG3 0.01 -0.00 -0.23 -0.04 1.67 1.40 2f2iA3 ARG 24 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2f2iA3 ARG 24 HD3 0.01 0.00 0.07 -0.04 3.22 3.26 2f2iA3 ASN 25 H 0.01 0.26 0.17 -0.55 8.53 8.42 2f2iA3 ASN 25 HA 0.01 0.05 0.34 -0.75 4.76 4.40 2f2iA3 ASN 25 HB2 0.01 0.17 -0.13 -0.04 2.88 2.89 2f2iA3 ASN 25 HB3 0.01 0.01 0.23 -0.04 2.79 3.00 2f2iA3 ASN 25 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 2f2iA3 ASN 25 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 2f2iA3 GLY 26 H 0.01 0.01 -0.45 -0.55 8.43 7.46 2f2iA3 GLY 26 HA2 0.01 -0.02 0.20 -0.51 4.01 3.70 2f2iA3 GLY 26 HA3 0.01 0.17 0.64 -0.51 4.01 4.32 2f2iA3 LEU 27 H 0.02 0.40 -0.28 -0.55 8.37 7.96 2f2iA3 LEU 27 HA 0.02 0.22 0.79 -0.75 4.35 4.63 2f2iA3 LEU 27 HB2 0.02 0.02 -0.02 -0.04 1.64 1.63 2f2iA3 LEU 27 HB3 0.01 0.05 -0.15 -0.04 1.64 1.51 2f2iA3 LEU 27 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 2f2iA3 LEU 27 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2f2iA3 LEU 27 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 2f2iA3 PRO 28 HA 0.04 0.07 0.42 -0.51 4.44 4.46 2f2iA3 PRO 28 HB2 0.05 0.04 0.25 -0.04 2.28 2.58 2f2iA3 PRO 28 HB3 0.06 0.06 0.09 -0.04 2.02 2.20 2f2iA3 PRO 28 HG2 0.07 0.04 0.08 -0.04 2.03 2.18 2f2iA3 PRO 28 HG3 0.09 0.04 0.01 -0.04 2.03 2.13 2f2iA3 PRO 28 HD2 0.03 0.13 0.13 -0.04 3.68 3.93 2f2iA3 PRO 28 HD3 0.04 0.16 0.18 -0.04 3.65 3.99 2f2iA3 VAL 29 H 0.02 0.34 0.43 -0.55 8.24 8.48 2f2iA3 VAL 29 HA 0.02 0.08 0.45 -0.75 4.13 3.91 2f2iA3 VAL 29 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 2f2iA3 VAL 29 HG13 0.01 -0.02 0.02 -0.04 0.97 0.93 2f2iA3 VAL 29 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80