============================================================================= 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 -8.504 7.446 0.324 -99.200 -91.000 TRP6 19 1.020 -7.425 8.005 2.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2iA8 CYS 1 HA 0.01 0.11 0.18 -0.75 4.58 4.12 2f2iA8 CYS 1 HB2 0.01 0.37 -0.02 -0.04 2.97 3.29 2f2iA8 CYS 1 HB3 0.01 -0.09 -0.03 -0.04 2.97 2.82 2f2iA8 GLY 2 H 0.01 0.19 -0.07 -0.55 8.43 8.01 2f2iA8 GLY 2 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 2f2iA8 GLY 2 HA3 0.01 0.10 0.46 -0.51 4.01 4.06 2f2iA8 GLU 3 H 0.01 0.25 -0.91 -0.55 8.60 7.40 2f2iA8 GLU 3 HA 0.01 0.07 0.40 -0.75 4.29 4.02 2f2iA8 GLU 3 HB2 0.01 0.00 0.11 -0.04 2.09 2.18 2f2iA8 GLU 3 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 2f2iA8 GLU 3 HG2 0.01 0.15 -0.06 -0.04 2.34 2.41 2f2iA8 GLU 3 HG3 0.02 -0.04 -0.18 -0.04 2.34 2.10 2f2iA8 THR 4 H 0.02 0.14 0.21 -0.55 8.28 8.10 2f2iA8 THR 4 HA 0.03 0.16 1.07 -0.75 4.39 4.90 2f2iA8 THR 4 HB 0.03 0.11 0.12 -0.04 4.32 4.53 2f2iA8 THR 4 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 2f2iA8 CYS 5 H 0.03 0.45 -0.02 -0.55 8.50 8.41 2f2iA8 CYS 5 HA 0.01 0.49 0.67 -0.75 4.58 5.00 2f2iA8 CYS 5 HB2 0.01 -0.44 -0.35 -0.04 2.97 2.15 2f2iA8 CYS 5 HB3 0.02 0.11 -0.67 -0.04 2.97 2.39 2f2iA8 VAL 6 H 0.01 0.63 0.21 -0.55 8.24 8.53 2f2iA8 VAL 6 HA 0.01 0.16 0.56 -0.75 4.13 4.09 2f2iA8 VAL 6 HB 0.00 -0.02 0.24 -0.04 2.12 2.30 2f2iA8 VAL 6 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2f2iA8 VAL 6 HG23 0.01 0.04 0.06 -0.04 0.95 1.01 2f2iA8 GLY 7 H 0.00 0.67 -0.10 -0.55 8.43 8.45 2f2iA8 GLY 7 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 2f2iA8 GLY 7 HA3 -0.01 0.17 0.58 -0.51 4.01 4.24 2f2iA8 GLY 8 H 0.00 0.01 -0.46 -0.55 8.43 7.43 2f2iA8 GLY 8 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 2f2iA8 GLY 8 HA3 -0.01 0.30 0.80 -0.51 4.01 4.59 2f2iA8 THR 9 H 0.00 0.08 -0.45 -0.55 8.28 7.37 2f2iA8 THR 9 HA 0.00 0.18 0.67 -0.75 4.39 4.49 2f2iA8 THR 9 HB 0.00 0.08 -0.09 -0.04 4.32 4.27 2f2iA8 THR 9 HG23 0.00 0.02 -0.09 -0.04 1.22 1.12 2f2iA8 CYS 10 H 0.01 0.24 0.13 -0.55 8.50 8.33 2f2iA8 CYS 10 HA 0.01 0.14 0.66 -0.75 4.58 4.63 2f2iA8 CYS 10 HB2 0.01 0.12 0.00 -0.04 2.97 3.07 2f2iA8 CYS 10 HB3 0.01 -0.04 -0.10 -0.04 2.97 2.80 2f2iA8 ASN 11 H 0.01 0.11 0.06 -0.55 8.53 8.17 2f2iA8 ASN 11 HA 0.01 0.14 0.55 -0.75 4.76 4.70 2f2iA8 ASN 11 HB2 0.01 -0.06 0.15 -0.04 2.88 2.94 2f2iA8 ASN 11 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 2f2iA8 ASN 11 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 2f2iA8 ASN 11 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 2f2iA8 THR 12 H 0.01 0.01 0.02 -0.55 8.28 7.76 2f2iA8 THR 12 HA 0.01 0.17 0.52 -0.75 4.39 4.33 2f2iA8 THR 12 HB 0.01 -0.06 0.05 -0.04 4.32 4.27 2f2iA8 THR 12 HG23 0.01 0.04 -0.11 -0.04 1.22 1.11 2f2iA8 PRO 13 HA 0.01 0.02 0.38 -0.51 4.44 4.33 2f2iA8 PRO 13 HB2 0.00 0.01 0.03 -0.04 2.28 2.29 2f2iA8 PRO 13 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 2f2iA8 PRO 13 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 2f2iA8 PRO 13 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 2f2iA8 PRO 13 HD2 0.00 0.03 0.25 -0.04 3.68 3.92 2f2iA8 PRO 13 HD3 0.00 0.34 0.31 -0.04 3.65 4.27 2f2iA8 GLY 14 H 0.01 0.18 0.17 -0.55 8.43 8.25 2f2iA8 GLY 14 HA2 0.01 -0.02 0.31 -0.51 4.01 3.79 2f2iA8 GLY 14 HA3 0.01 0.22 0.86 -0.51 4.01 4.58 2f2iA8 CYS 15 H 0.01 0.42 -0.01 -0.55 8.50 8.38 2f2iA8 CYS 15 HA 0.02 0.26 0.76 -0.75 4.58 4.87 2f2iA8 CYS 15 HB2 0.01 -0.05 0.03 -0.04 2.97 2.93 2f2iA8 CYS 15 HB3 0.02 -0.02 -0.22 -0.04 2.97 2.70 2f2iA8 THR 16 H 0.03 0.62 0.33 -0.55 8.28 8.71 2f2iA8 THR 16 HA 0.03 0.10 0.74 -0.75 4.39 4.50 2f2iA8 THR 16 HB 0.03 0.01 0.03 -0.04 4.32 4.36 2f2iA8 THR 16 HG23 0.05 0.05 -0.02 -0.04 1.22 1.25 2f2iA8 CYS 17 H 0.03 0.17 0.13 -0.55 8.50 8.29 2f2iA8 CYS 17 HA 0.05 0.15 0.39 -0.75 4.58 4.42 2f2iA8 CYS 17 HB2 0.02 0.05 -0.17 -0.04 2.97 2.84 2f2iA8 CYS 17 HB3 0.02 0.06 0.13 -0.04 2.97 3.14 2f2iA8 SER 18 H 0.12 0.86 0.20 -0.55 8.46 9.10 2f2iA8 SER 18 HA 0.14 0.04 0.67 -0.75 4.49 4.59 2f2iA8 SER 18 HB2 0.27 0.05 0.02 -0.04 3.95 4.25 2f2iA8 SER 18 HB3 0.73 -0.01 -0.00 -0.04 3.93 4.61 2f2iA8 TRP 19 H -0.06 0.18 0.11 -0.55 7.97 7.65 2f2iA8 TRP 19 HA 0.00 0.05 0.35 -0.75 4.62 4.26 2f2iA8 TRP 19 HB2 0.00 0.19 -0.14 -0.04 3.23 3.23 2f2iA8 TRP 19 HB3 0.00 0.03 0.24 -0.04 3.23 3.46 2f2iA8 TRP 19 HD1 0.00 0.02 0.03 -0.04 7.22 7.23 2f2iA8 TRP 19 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 2f2iA8 TRP 19 HE3 0.00 -0.18 -0.26 -0.04 7.59 7.11 2f2iA8 TRP 19 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.40 2f2iA8 TRP 19 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.08 2f2iA8 TRP 19 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2f2iA8 ASP 20 H 0.05 0.03 -0.22 -0.55 8.40 7.71 2f2iA8 ASP 20 HA 0.04 -0.07 0.20 -0.75 4.63 4.05 2f2iA8 ASP 20 HB2 0.03 0.02 0.17 -0.04 2.71 2.89 2f2iA8 ASP 20 HB3 0.03 -0.05 -0.09 -0.04 2.70 2.55 2f2iA8 LYS 21 H 0.15 0.32 -1.00 -0.55 8.42 7.35 2f2iA8 LYS 21 HA 0.06 0.20 0.97 -0.75 4.32 4.79 2f2iA8 LYS 21 HB2 0.09 0.02 -0.01 -0.04 1.87 1.93 2f2iA8 LYS 21 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 2f2iA8 LYS 21 HG2 0.13 0.34 0.01 -0.04 1.46 1.90 2f2iA8 LYS 21 HG3 0.06 -0.06 0.00 -0.04 1.46 1.42 2f2iA8 LYS 21 HD2 0.04 0.06 -0.03 -0.04 1.69 1.71 2f2iA8 LYS 21 HD3 0.06 0.00 -0.24 -0.04 1.68 1.46 2f2iA8 LYS 21 HE2 0.04 -0.04 -0.00 -0.04 2.99 2.96 2f2iA8 LYS 21 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 2f2iA8 CYS 22 H 0.04 0.84 0.11 -0.55 8.50 8.94 2f2iA8 CYS 22 HA 0.05 0.30 0.72 -0.75 4.58 4.90 2f2iA8 CYS 22 HB2 0.02 -0.03 -0.13 -0.04 2.97 2.79 2f2iA8 CYS 22 HB3 0.02 0.01 -0.31 -0.04 2.97 2.65 2f2iA8 THR 23 H 0.05 0.70 0.28 -0.55 8.28 8.76 2f2iA8 THR 23 HA 0.02 0.16 0.87 -0.75 4.39 4.68 2f2iA8 THR 23 HB 0.01 -0.10 -0.19 -0.04 4.32 4.00 2f2iA8 THR 23 HG23 0.01 0.02 -0.30 -0.04 1.22 0.91 2f2iA8 ARG 24 H 0.01 0.85 0.35 -0.55 8.46 9.11 2f2iA8 ARG 24 HA 0.01 0.10 0.84 -0.75 4.34 4.54 2f2iA8 ARG 24 HB2 0.01 0.03 -0.24 -0.04 1.90 1.66 2f2iA8 ARG 24 HB3 0.01 0.02 0.08 -0.04 1.80 1.86 2f2iA8 ARG 24 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 2f2iA8 ARG 24 HG3 0.01 0.10 0.12 -0.04 1.67 1.86 2f2iA8 ARG 24 HD2 0.01 -0.02 -0.29 -0.04 3.22 2.88 2f2iA8 ARG 24 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.09 2f2iA8 ASN 25 H 0.01 0.22 0.18 -0.55 8.53 8.39 2f2iA8 ASN 25 HA 0.01 0.05 0.35 -0.75 4.76 4.40 2f2iA8 ASN 25 HB2 0.00 0.20 0.07 -0.04 2.88 3.11 2f2iA8 ASN 25 HB3 0.00 0.01 0.20 -0.04 2.79 2.96 2f2iA8 ASN 25 HD21 0.00 0.07 -0.14 -0.04 7.03 6.92 2f2iA8 ASN 25 HD22 0.00 0.01 -0.06 -0.04 7.74 7.66 2f2iA8 GLY 26 H 0.01 0.00 -0.30 -0.55 8.43 7.59 2f2iA8 GLY 26 HA2 0.00 -0.01 0.19 -0.51 4.01 3.68 2f2iA8 GLY 26 HA3 -0.00 0.10 0.40 -0.51 4.01 4.00 2f2iA8 LEU 27 H -0.00 0.22 -0.43 -0.55 8.37 7.62 2f2iA8 LEU 27 HA -0.03 0.21 0.79 -0.75 4.35 4.56 2f2iA8 LEU 27 HB2 -0.01 0.09 0.00 -0.04 1.64 1.68 2f2iA8 LEU 27 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.53 2f2iA8 LEU 27 HG -0.01 0.10 -0.47 -0.04 1.64 1.21 2f2iA8 LEU 27 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2f2iA8 LEU 27 HD23 -0.02 0.04 0.05 -0.04 0.89 0.91 2f2iA8 PRO 28 HA -0.00 0.08 0.49 -0.51 4.44 4.49 2f2iA8 PRO 28 HB2 -0.01 0.05 0.26 -0.04 2.28 2.53 2f2iA8 PRO 28 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 2f2iA8 PRO 28 HG2 -0.04 0.04 0.08 -0.04 2.03 2.08 2f2iA8 PRO 28 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 2f2iA8 PRO 28 HD2 -0.03 0.13 0.09 -0.04 3.68 3.84 2f2iA8 PRO 28 HD3 -0.04 0.16 0.19 -0.04 3.65 3.92 2f2iA8 VAL 29 H -0.00 0.46 0.15 -0.55 8.24 8.30 2f2iA8 VAL 29 HA -0.00 0.07 0.42 -0.75 4.13 3.86 2f2iA8 VAL 29 HB 0.00 0.00 0.08 -0.04 2.12 2.16 2f2iA8 VAL 29 HG13 0.00 -0.02 0.00 -0.04 0.97 0.91 2f2iA8 VAL 29 HG23 -0.00 -0.03 -0.14 -0.04 0.95 0.74