============================================================================= 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 -8.438 6.713 -2.661 -99.200 -91.000 TRP6 19 1.020 -10.731 6.682 -2.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA17 CYS 1 HA 0.01 0.12 0.17 -0.75 4.58 4.12 2f2iA17 CYS 1 HB2 0.01 0.35 -0.09 -0.04 2.97 3.20 2f2iA17 CYS 1 HB3 0.01 -0.07 -0.08 -0.04 2.97 2.78 2f2iA17 GLY 2 H 0.01 0.22 -0.04 -0.55 8.43 8.07 2f2iA17 GLY 2 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 2f2iA17 GLY 2 HA3 0.01 0.11 0.50 -0.51 4.01 4.12 2f2iA17 GLU 3 H 0.00 0.18 -1.00 -0.55 8.60 7.23 2f2iA17 GLU 3 HA -0.01 0.07 0.36 -0.75 4.29 3.96 2f2iA17 GLU 3 HB2 0.00 -0.05 -0.07 -0.04 2.09 1.92 2f2iA17 GLU 3 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.02 2f2iA17 GLU 3 HG2 0.00 0.24 0.01 -0.04 2.34 2.55 2f2iA17 GLU 3 HG3 -0.00 -0.09 0.02 -0.04 2.34 2.22 2f2iA17 THR 4 H -0.01 0.17 0.21 -0.55 8.28 8.09 2f2iA17 THR 4 HA -0.02 0.07 0.92 -0.75 4.39 4.61 2f2iA17 THR 4 HB -0.05 0.08 0.07 -0.04 4.32 4.38 2f2iA17 THR 4 HG23 -0.04 0.11 -0.04 -0.04 1.22 1.21 2f2iA17 CYS 5 H -0.02 0.21 -0.18 -0.55 8.50 7.95 2f2iA17 CYS 5 HA -0.01 0.54 0.79 -0.75 4.58 5.14 2f2iA17 CYS 5 HB2 -0.01 -0.43 -0.35 -0.04 2.97 2.14 2f2iA17 CYS 5 HB3 -0.00 0.12 -0.67 -0.04 2.97 2.38 2f2iA17 VAL 6 H -0.01 0.58 0.19 -0.55 8.24 8.45 2f2iA17 VAL 6 HA -0.02 0.17 0.58 -0.75 4.13 4.10 2f2iA17 VAL 6 HB -0.01 -0.02 0.23 -0.04 2.12 2.28 2f2iA17 VAL 6 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2f2iA17 VAL 6 HG23 -0.01 0.02 0.04 -0.04 0.95 0.95 2f2iA17 GLY 7 H -0.02 0.60 -0.14 -0.55 8.43 8.32 2f2iA17 GLY 7 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 2f2iA17 GLY 7 HA3 -0.01 0.18 0.58 -0.51 4.01 4.25 2f2iA17 GLY 8 H -0.01 0.00 -0.44 -0.55 8.43 7.44 2f2iA17 GLY 8 HA2 0.01 -0.01 0.19 -0.51 4.01 3.69 2f2iA17 GLY 8 HA3 0.01 0.30 0.80 -0.51 4.01 4.61 2f2iA17 THR 9 H -0.00 0.09 -0.46 -0.55 8.28 7.35 2f2iA17 THR 9 HA 0.00 0.19 0.64 -0.75 4.39 4.46 2f2iA17 THR 9 HB -0.00 0.05 -0.11 -0.04 4.32 4.22 2f2iA17 THR 9 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.13 2f2iA17 CYS 10 H 0.00 0.28 0.13 -0.55 8.50 8.36 2f2iA17 CYS 10 HA -0.00 0.13 0.78 -0.75 4.58 4.74 2f2iA17 CYS 10 HB2 0.01 0.15 0.08 -0.04 2.97 3.17 2f2iA17 CYS 10 HB3 0.00 -0.01 -0.11 -0.04 2.97 2.81 2f2iA17 ASN 11 H -0.00 0.18 0.11 -0.55 8.53 8.26 2f2iA17 ASN 11 HA -0.00 0.11 0.46 -0.75 4.76 4.57 2f2iA17 ASN 11 HB2 -0.00 0.03 0.05 -0.04 2.88 2.91 2f2iA17 ASN 11 HB3 -0.00 0.01 0.08 -0.04 2.79 2.84 2f2iA17 ASN 11 HD21 -0.01 0.03 0.08 -0.04 7.03 7.10 2f2iA17 ASN 11 HD22 -0.00 -0.00 0.06 -0.04 7.74 7.75 2f2iA17 THR 12 H 0.00 -0.03 -0.13 -0.55 8.28 7.58 2f2iA17 THR 12 HA 0.00 0.17 0.56 -0.75 4.39 4.37 2f2iA17 THR 12 HB 0.00 -0.05 -0.03 -0.04 4.32 4.20 2f2iA17 THR 12 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 2f2iA17 PRO 13 HA 0.00 0.03 0.39 -0.51 4.44 4.35 2f2iA17 PRO 13 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2f2iA17 PRO 13 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2f2iA17 PRO 13 HG2 0.00 0.01 0.13 -0.04 2.03 2.14 2f2iA17 PRO 13 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2f2iA17 PRO 13 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 2f2iA17 PRO 13 HD3 0.00 0.33 0.31 -0.04 3.65 4.25 2f2iA17 GLY 14 H 0.00 0.17 0.17 -0.55 8.43 8.23 2f2iA17 GLY 14 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 2f2iA17 GLY 14 HA3 0.01 0.18 0.72 -0.51 4.01 4.40 2f2iA17 CYS 15 H 0.01 0.40 -0.22 -0.55 8.50 8.14 2f2iA17 CYS 15 HA 0.01 0.28 0.81 -0.75 4.58 4.92 2f2iA17 CYS 15 HB2 0.01 0.02 -0.00 -0.04 2.97 2.96 2f2iA17 CYS 15 HB3 0.01 -0.08 -0.28 -0.04 2.97 2.58 2f2iA17 THR 16 H 0.02 0.66 0.35 -0.55 8.28 8.76 2f2iA17 THR 16 HA 0.01 0.10 0.73 -0.75 4.39 4.48 2f2iA17 THR 16 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 2f2iA17 THR 16 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 2f2iA17 CYS 17 H 0.02 0.18 0.14 -0.55 8.50 8.29 2f2iA17 CYS 17 HA 0.03 0.13 0.38 -0.75 4.58 4.36 2f2iA17 CYS 17 HB2 0.01 0.05 -0.14 -0.04 2.97 2.84 2f2iA17 CYS 17 HB3 0.02 0.06 0.15 -0.04 2.97 3.16 2f2iA17 SER 18 H 0.06 0.94 0.32 -0.55 8.46 9.23 2f2iA17 SER 18 HA 0.11 0.03 0.67 -0.75 4.49 4.55 2f2iA17 SER 18 HB2 0.09 0.05 -0.02 -0.04 3.95 4.03 2f2iA17 SER 18 HB3 0.10 -0.01 -0.01 -0.04 3.93 3.96 2f2iA17 TRP 19 H 0.27 0.16 0.11 -0.55 7.97 7.97 2f2iA17 TRP 19 HA 0.00 0.03 0.33 -0.75 4.62 4.23 2f2iA17 TRP 19 HB2 0.00 -0.02 -0.06 -0.04 3.23 3.10 2f2iA17 TRP 19 HB3 0.00 0.18 0.05 -0.04 3.23 3.42 2f2iA17 TRP 19 HD1 0.00 0.03 0.03 -0.04 7.22 7.25 2f2iA17 TRP 19 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 2f2iA17 TRP 19 HE3 0.00 -0.05 0.05 -0.04 7.59 7.55 2f2iA17 TRP 19 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.40 2f2iA17 TRP 19 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 2f2iA17 TRP 19 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2f2iA17 ASP 20 H 0.03 0.03 -0.18 -0.55 8.40 7.73 2f2iA17 ASP 20 HA -0.08 -0.06 0.25 -0.75 4.63 3.99 2f2iA17 ASP 20 HB2 -0.33 0.18 0.15 -0.04 2.71 2.66 2f2iA17 ASP 20 HB3 -0.19 -0.02 0.17 -0.04 2.70 2.61 2f2iA17 LYS 21 H 0.03 0.27 -0.63 -0.55 8.42 7.53 2f2iA17 LYS 21 HA -0.02 0.07 0.89 -0.75 4.32 4.51 2f2iA17 LYS 21 HB2 0.06 0.05 -0.04 -0.04 1.87 1.90 2f2iA17 LYS 21 HB3 0.02 0.10 0.01 -0.04 1.79 1.87 2f2iA17 LYS 21 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.42 2f2iA17 LYS 21 HG3 -0.09 0.11 -0.60 -0.04 1.46 0.84 2f2iA17 LYS 21 HD2 0.03 0.13 0.00 -0.04 1.69 1.82 2f2iA17 LYS 21 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 2f2iA17 LYS 21 HE2 -0.12 -0.09 0.01 -0.04 2.99 2.76 2f2iA17 LYS 21 HE3 -0.10 -0.04 -0.01 -0.04 2.99 2.80 2f2iA17 CYS 22 H 0.01 0.81 -0.01 -0.55 8.50 8.76 2f2iA17 CYS 22 HA 0.02 0.23 0.59 -0.75 4.58 4.67 2f2iA17 CYS 22 HB2 0.01 -0.05 -0.19 -0.04 2.97 2.70 2f2iA17 CYS 22 HB3 0.01 0.04 -0.33 -0.04 2.97 2.65 2f2iA17 THR 23 H 0.03 0.78 0.27 -0.55 8.28 8.81 2f2iA17 THR 23 HA 0.02 0.17 0.88 -0.75 4.39 4.72 2f2iA17 THR 23 HB 0.03 -0.08 -0.30 -0.04 4.32 3.93 2f2iA17 THR 23 HG23 0.05 0.00 -0.38 -0.04 1.22 0.86 2f2iA17 ARG 24 H 0.02 0.88 0.37 -0.55 8.46 9.18 2f2iA17 ARG 24 HA 0.01 0.21 1.08 -0.75 4.34 4.88 2f2iA17 ARG 24 HB2 0.01 0.02 -0.07 -0.04 1.90 1.82 2f2iA17 ARG 24 HB3 0.01 0.01 0.15 -0.04 1.80 1.92 2f2iA17 ARG 24 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 2f2iA17 ARG 24 HG3 0.01 0.14 -0.05 -0.04 1.67 1.73 2f2iA17 ARG 24 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2f2iA17 ARG 24 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 2f2iA17 ASN 25 H 0.01 0.25 0.18 -0.55 8.53 8.43 2f2iA17 ASN 25 HA 0.01 0.05 0.34 -0.75 4.76 4.40 2f2iA17 ASN 25 HB2 0.01 0.18 -0.13 -0.04 2.88 2.90 2f2iA17 ASN 25 HB3 0.01 0.01 0.23 -0.04 2.79 3.00 2f2iA17 ASN 25 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 2f2iA17 ASN 25 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 2f2iA17 GLY 26 H 0.01 0.03 -0.35 -0.55 8.43 7.58 2f2iA17 GLY 26 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 2f2iA17 GLY 26 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 2f2iA17 LEU 27 H 0.01 0.27 -0.49 -0.55 8.37 7.61 2f2iA17 LEU 27 HA 0.02 0.24 0.89 -0.75 4.35 4.74 2f2iA17 LEU 27 HB2 0.01 0.10 0.05 -0.04 1.64 1.77 2f2iA17 LEU 27 HB3 0.01 0.00 -0.05 -0.04 1.64 1.57 2f2iA17 LEU 27 HG 0.01 0.10 -0.36 -0.04 1.64 1.34 2f2iA17 LEU 27 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2f2iA17 LEU 27 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 2f2iA17 PRO 28 HA 0.03 0.08 0.46 -0.51 4.44 4.50 2f2iA17 PRO 28 HB2 0.03 0.04 0.25 -0.04 2.28 2.56 2f2iA17 PRO 28 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 2f2iA17 PRO 28 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 2f2iA17 PRO 28 HG3 0.04 0.04 0.02 -0.04 2.03 2.09 2f2iA17 PRO 28 HD2 0.02 0.12 0.09 -0.04 3.68 3.87 2f2iA17 PRO 28 HD3 0.02 0.18 0.20 -0.04 3.65 4.02 2f2iA17 VAL 29 H 0.02 0.50 0.13 -0.55 8.24 8.34 2f2iA17 VAL 29 HA 0.01 0.08 0.43 -0.75 4.13 3.90 2f2iA17 VAL 29 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 2f2iA17 VAL 29 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2f2iA17 VAL 29 HG23 0.01 -0.04 -0.15 -0.04 0.95 0.73