============================================================================= 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 -7.621 5.611 -3.375 -99.200 -91.000 TRP6 19 1.020 -8.356 6.187 -5.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znuA4 CYS 1 H -0.01 0.37 0.01 -0.55 8.50 8.32 1znuA4 CYS 1 HA -0.01 0.29 0.15 -0.75 4.58 4.26 1znuA4 CYS 1 HB2 -0.02 0.01 -0.20 -0.04 2.97 2.72 1znuA4 CYS 1 HB3 -0.01 -0.09 -0.12 -0.04 2.97 2.71 1znuA4 GLY 2 H -0.02 0.07 -0.02 -0.55 8.43 7.92 1znuA4 GLY 2 HA2 -0.03 0.05 0.32 -0.51 4.01 3.85 1znuA4 GLY 2 HA3 -0.02 0.20 0.60 -0.51 4.01 4.28 1znuA4 GLU 3 H -0.03 -0.02 -0.65 -0.55 8.60 7.36 1znuA4 GLU 3 HA -0.04 0.21 0.63 -0.75 4.29 4.34 1znuA4 GLU 3 HB2 -0.02 0.08 -0.00 -0.04 2.09 2.10 1znuA4 GLU 3 HB3 -0.03 -0.06 -0.09 -0.04 1.99 1.78 1znuA4 GLU 3 HG2 -0.03 0.02 0.14 -0.04 2.34 2.43 1znuA4 GLU 3 HG3 -0.03 0.09 0.08 -0.04 2.34 2.44 1znuA4 THR 4 H -0.06 0.22 0.20 -0.55 8.28 8.10 1znuA4 THR 4 HA -0.12 0.02 0.98 -0.75 4.39 4.52 1znuA4 THR 4 HB -0.23 0.17 0.02 -0.04 4.32 4.23 1znuA4 THR 4 HG23 -0.11 0.01 -0.23 -0.04 1.22 0.85 1znuA4 CYS 5 H -0.17 0.33 -0.19 -0.55 8.50 7.92 1znuA4 CYS 5 HA -0.03 0.31 0.90 -0.75 4.58 5.01 1znuA4 CYS 5 HB2 0.07 -0.15 -0.08 -0.04 2.97 2.77 1znuA4 CYS 5 HB3 0.00 -0.01 -0.36 -0.04 2.97 2.56 1znuA4 VAL 6 H -0.17 0.25 -0.41 -0.55 8.24 7.36 1znuA4 VAL 6 HA -0.73 0.09 0.39 -0.75 4.13 3.14 1znuA4 VAL 6 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 1znuA4 VAL 6 HG13 0.09 0.01 -0.06 -0.04 0.97 0.96 1znuA4 VAL 6 HG23 -0.41 -0.00 0.02 -0.04 0.95 0.52 1znuA4 GLY 7 H 0.07 -0.01 -0.34 -0.55 8.43 7.61 1znuA4 GLY 7 HA2 0.17 0.16 0.57 -0.51 4.01 4.40 1znuA4 GLY 7 HA3 0.10 -0.01 0.22 -0.51 4.01 3.82 1znuA4 GLY 8 H 0.19 -0.04 -0.18 -0.55 8.43 7.85 1znuA4 GLY 8 HA2 0.30 0.07 0.22 -0.51 4.01 4.09 1znuA4 GLY 8 HA3 0.13 0.21 0.86 -0.51 4.01 4.70 1znuA4 THR 9 H 0.08 0.01 0.15 -0.55 8.28 7.98 1znuA4 THR 9 HA 0.05 0.14 0.64 -0.75 4.39 4.47 1znuA4 THR 9 HB 0.03 -0.03 -0.14 -0.04 4.32 4.14 1znuA4 THR 9 HG23 0.02 0.04 0.05 -0.04 1.22 1.29 1znuA4 CYS 10 H 0.02 0.29 0.11 -0.55 8.50 8.38 1znuA4 CYS 10 HA 0.00 0.12 0.85 -0.75 4.58 4.80 1znuA4 CYS 10 HB2 0.01 0.37 -0.11 -0.04 2.97 3.20 1znuA4 CYS 10 HB3 0.00 -0.07 -0.15 -0.04 2.97 2.72 1znuA4 ASN 11 H -0.00 0.03 0.10 -0.55 8.53 8.11 1znuA4 ASN 11 HA 0.00 0.18 0.66 -0.75 4.76 4.85 1znuA4 ASN 11 HB2 -0.00 -0.08 0.13 -0.04 2.88 2.89 1znuA4 ASN 11 HB3 -0.00 0.04 -0.04 -0.04 2.79 2.75 1znuA4 ASN 11 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1znuA4 ASN 11 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1znuA4 THR 12 H -0.00 -0.09 0.06 -0.55 8.28 7.70 1znuA4 THR 12 HA -0.00 0.12 0.39 -0.75 4.39 4.15 1znuA4 THR 12 HB -0.01 -0.13 0.03 -0.04 4.32 4.17 1znuA4 THR 12 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.19 1znuA4 PRO 13 HA 0.00 0.10 0.33 -0.51 4.44 4.37 1znuA4 PRO 13 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1znuA4 PRO 13 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1znuA4 PRO 13 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 1znuA4 PRO 13 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 1znuA4 PRO 13 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 1znuA4 PRO 13 HD3 -0.00 0.16 0.22 -0.04 3.65 3.99 1znuA4 GLY 14 H 0.00 0.18 0.20 -0.55 8.43 8.27 1znuA4 GLY 14 HA2 0.00 0.00 0.33 -0.51 4.01 3.84 1znuA4 GLY 14 HA3 0.00 0.09 0.51 -0.51 4.01 4.10 1znuA4 CYS 15 H 0.00 0.33 -0.27 -0.55 8.50 8.02 1znuA4 CYS 15 HA 0.00 0.27 0.94 -0.75 4.58 5.05 1znuA4 CYS 15 HB2 0.00 0.24 -0.06 -0.04 2.97 3.11 1znuA4 CYS 15 HB3 -0.00 -0.12 -0.07 -0.04 2.97 2.74 1znuA4 THR 16 H 0.01 0.51 0.28 -0.55 8.28 8.53 1znuA4 THR 16 HA 0.02 0.18 0.72 -0.75 4.39 4.56 1znuA4 THR 16 HB 0.02 0.07 -0.07 -0.04 4.32 4.30 1znuA4 THR 16 HG23 0.01 0.03 -0.11 -0.04 1.22 1.12 1znuA4 CYS 17 H 0.04 0.21 0.06 -0.55 8.50 8.26 1znuA4 CYS 17 HA 0.04 0.06 0.45 -0.75 4.58 4.38 1znuA4 CYS 17 HB2 0.07 -0.07 -0.18 -0.04 2.97 2.74 1znuA4 CYS 17 HB3 0.08 0.06 0.13 -0.04 2.97 3.19 1znuA4 SER 18 H 0.03 0.25 0.14 -0.55 8.46 8.33 1znuA4 SER 18 HA 0.08 0.15 0.85 -0.75 4.49 4.82 1znuA4 SER 18 HB2 0.03 -0.13 -0.20 -0.04 3.95 3.61 1znuA4 SER 18 HB3 0.02 -0.00 -0.27 -0.04 3.93 3.64 1znuA4 TRP 19 H 0.27 0.16 -0.36 -0.55 7.97 7.50 1znuA4 TRP 19 HA 0.00 -0.05 -0.06 -0.75 4.62 3.75 1znuA4 TRP 19 HB2 0.00 0.02 0.02 -0.04 3.23 3.22 1znuA4 TRP 19 HB3 0.00 0.01 -0.08 -0.04 3.23 3.12 1znuA4 TRP 19 HD1 0.00 -0.03 -0.04 -0.04 7.22 7.11 1znuA4 TRP 19 HE1 0.00 0.30 -0.14 -0.04 10.20 10.32 1znuA4 TRP 19 HE3 0.00 0.02 -0.15 -0.04 7.59 7.42 1znuA4 TRP 19 HZ2 0.00 0.09 0.09 -0.04 7.44 7.58 1znuA4 TRP 19 HZ3 0.00 -0.02 -0.01 -0.04 7.13 7.06 1znuA4 TRP 19 HH2 0.00 -0.02 0.02 -0.04 7.19 7.14 1znuA4 PRO 20 HA -1.77 0.07 0.26 -0.51 4.44 2.49 1znuA4 PRO 20 HB2 -0.82 -0.02 -0.02 -0.04 2.28 1.37 1znuA4 PRO 20 HB3 -2.05 0.05 0.08 -0.04 2.02 0.06 1znuA4 PRO 20 HG2 -0.22 0.02 0.05 -0.04 2.03 1.83 1znuA4 PRO 20 HG3 -0.13 0.04 0.06 -0.04 2.03 1.96 1znuA4 PRO 20 HD2 -0.03 0.09 0.35 -0.04 3.68 4.05 1znuA4 PRO 20 HD3 0.16 0.11 0.17 -0.04 3.65 4.04 1znuA4 VAL 21 H -0.13 0.44 -0.25 -0.55 8.24 7.75 1znuA4 VAL 21 HA -0.18 -0.01 0.67 -0.75 4.13 3.86 1znuA4 VAL 21 HB -0.11 -0.03 0.01 -0.04 2.12 1.95 1znuA4 VAL 21 HG13 -0.04 0.12 -0.08 -0.04 0.97 0.93 1znuA4 VAL 21 HG23 -0.08 0.02 0.01 -0.04 0.95 0.87 1znuA4 CYS 22 H -0.06 0.47 0.27 -0.55 8.50 8.64 1znuA4 CYS 22 HA -0.01 0.05 0.88 -0.75 4.58 4.75 1znuA4 CYS 22 HB2 -0.03 0.09 -0.06 -0.04 2.97 2.93 1znuA4 CYS 22 HB3 -0.01 0.01 -0.00 -0.04 2.97 2.93 1znuA4 THR 23 H 0.00 0.56 0.30 -0.55 8.28 8.59 1znuA4 THR 23 HA -0.00 0.05 0.63 -0.75 4.39 4.32 1znuA4 THR 23 HB 0.01 -0.12 -0.16 -0.04 4.32 4.00 1znuA4 THR 23 HG23 0.01 0.08 -0.37 -0.04 1.22 0.89 1znuA4 ARG 24 H 0.00 0.67 0.20 -0.55 8.46 8.77 1znuA4 ARG 24 HA 0.00 0.29 1.15 -0.75 4.34 5.03 1znuA4 ARG 24 HB2 -0.00 0.02 -0.01 -0.04 1.90 1.87 1znuA4 ARG 24 HB3 -0.00 0.04 0.23 -0.04 1.80 2.03 1znuA4 ARG 24 HG2 -0.00 -0.00 -0.10 -0.04 1.67 1.52 1znuA4 ARG 24 HG3 0.00 0.02 -0.14 -0.04 1.67 1.52 1znuA4 ARG 24 HD2 -0.00 0.08 -0.03 -0.04 3.22 3.23 1znuA4 ARG 24 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.20 1znuA4 ASN 25 H 0.00 0.33 0.20 -0.55 8.53 8.51 1znuA4 ASN 25 HA 0.00 0.05 0.35 -0.75 4.76 4.41 1znuA4 ASN 25 HB2 0.00 0.19 -0.18 -0.04 2.88 2.86 1znuA4 ASN 25 HB3 0.00 0.02 0.23 -0.04 2.79 2.99 1znuA4 ASN 25 HD21 0.00 0.04 -0.08 -0.04 7.03 6.94 1znuA4 ASN 25 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1znuA4 GLY 26 H 0.01 -0.08 -0.55 -0.55 8.43 7.26 1znuA4 GLY 26 HA2 0.01 -0.03 0.15 -0.51 4.01 3.63 1znuA4 GLY 26 HA3 0.01 0.16 0.51 -0.51 4.01 4.18 1znuA4 LEU 27 H 0.00 0.14 -0.22 -0.55 8.37 7.75 1znuA4 LEU 27 HA 0.00 0.21 0.74 -0.75 4.35 4.55 1znuA4 LEU 27 HB2 0.00 0.05 0.01 -0.04 1.64 1.66 1znuA4 LEU 27 HB3 0.00 0.00 -0.01 -0.04 1.64 1.59 1znuA4 LEU 27 HG 0.00 -0.02 -0.88 -0.04 1.64 0.70 1znuA4 LEU 27 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1znuA4 LEU 27 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1znuA4 PRO 28 HA -0.01 -0.04 0.39 -0.51 4.44 4.28 1znuA4 PRO 28 HB2 -0.01 0.02 0.18 -0.04 2.28 2.43 1znuA4 PRO 28 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1znuA4 PRO 28 HG2 -0.00 0.05 0.14 -0.04 2.03 2.17 1znuA4 PRO 28 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 1znuA4 PRO 28 HD2 -0.00 0.15 0.17 -0.04 3.68 3.95 1znuA4 PRO 28 HD3 0.00 0.18 0.12 -0.04 3.65 3.91 1znuA4 VAL 29 H -0.01 0.17 0.32 -0.55 8.24 8.17 1znuA4 VAL 29 HA -0.01 0.18 0.54 -0.75 4.13 4.09 1znuA4 VAL 29 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1znuA4 VAL 29 HG13 -0.00 -0.02 -0.44 -0.04 0.97 0.46 1znuA4 VAL 29 HG23 -0.00 0.05 -0.00 -0.04 0.95 0.95