============================================================================= 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. PHE 2 1.000 1.567 2.165 -6.696 -99.200 -91.000 TYR 15 0.840 8.028 -6.898 -3.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1fA4 THR 1 H 0.01 0.56 0.42 -0.55 8.28 8.72 1r1fA4 THR 1 HA 0.06 0.14 0.16 -0.75 4.39 3.99 1r1fA4 THR 1 HB 0.02 0.07 -0.08 -0.04 4.32 4.29 1r1fA4 THR 1 HG23 0.07 -0.09 0.04 -0.04 1.22 1.20 1r1fA4 PHE 2 H 0.19 0.13 0.07 -0.55 8.34 8.19 1r1fA4 PHE 2 HA 0.01 0.56 0.56 -0.75 4.62 4.99 1r1fA4 PHE 2 HB2 0.01 0.02 0.13 -0.04 3.15 3.27 1r1fA4 PHE 2 HB3 0.01 0.00 0.16 -0.04 3.06 3.19 1r1fA4 PHE 2 HD2 0.01 0.07 0.04 -0.04 7.28 7.36 1r1fA4 PHE 2 HE2 0.02 0.11 -0.00 -0.04 7.38 7.46 1r1fA4 PHE 2 HZ 0.02 0.00 -0.16 -0.04 7.32 7.14 1r1fA4 CYS 3 H -0.02 0.17 0.03 -0.55 8.50 8.13 1r1fA4 CYS 3 HA -0.16 0.13 0.38 -0.75 4.58 4.17 1r1fA4 CYS 3 HB2 -0.10 -0.23 0.03 -0.04 2.97 2.63 1r1fA4 CYS 3 HB3 -0.10 0.04 -0.00 -0.04 2.97 2.86 1r1fA4 GLY 4 H -0.36 -0.10 0.02 -0.55 8.43 7.43 1r1fA4 GLY 4 HA2 -0.89 0.09 0.18 -0.51 4.01 2.88 1r1fA4 GLY 4 HA3 -0.25 0.19 0.63 -0.51 4.01 4.07 1r1fA4 GLU 5 H 0.12 0.15 0.20 -0.55 8.60 8.53 1r1fA4 GLU 5 HA 0.12 0.22 0.64 -0.75 4.29 4.52 1r1fA4 GLU 5 HB2 0.10 -0.11 -0.06 -0.04 2.09 1.97 1r1fA4 GLU 5 HB3 0.09 0.06 -0.00 -0.04 1.99 2.09 1r1fA4 GLU 5 HG2 0.09 0.16 0.03 -0.04 2.34 2.58 1r1fA4 GLU 5 HG3 0.10 0.03 -0.64 -0.04 2.34 1.79 1r1fA4 THR 6 H 0.10 0.28 0.10 -0.55 8.28 8.20 1r1fA4 THR 6 HA 0.10 0.13 1.02 -0.75 4.39 4.89 1r1fA4 THR 6 HB 0.02 0.00 -0.00 -0.04 4.32 4.30 1r1fA4 THR 6 HG23 0.05 0.05 -0.11 -0.04 1.22 1.17 1r1fA4 CYS 7 H 0.06 0.13 -0.09 -0.55 8.50 8.06 1r1fA4 CYS 7 HA 0.04 0.39 0.40 -0.75 4.58 4.66 1r1fA4 CYS 7 HB2 0.03 0.02 0.14 -0.04 2.97 3.12 1r1fA4 CYS 7 HB3 0.04 -0.03 -0.09 -0.04 2.97 2.85 1r1fA4 ARG 8 H 0.02 0.52 -0.57 -0.55 8.46 7.88 1r1fA4 ARG 8 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1r1fA4 ARG 8 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 1r1fA4 ARG 8 HB3 0.00 0.06 0.11 -0.04 1.80 1.94 1r1fA4 ARG 8 HG2 -0.00 0.07 0.04 -0.04 1.67 1.74 1r1fA4 ARG 8 HG3 -0.00 -0.09 -0.08 -0.04 1.67 1.46 1r1fA4 ARG 8 HD2 -0.01 0.04 0.01 -0.04 3.22 3.21 1r1fA4 ARG 8 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1r1fA4 VAL 9 H 0.01 0.10 0.07 -0.55 8.24 7.86 1r1fA4 VAL 9 HA 0.01 0.20 0.60 -0.75 4.13 4.18 1r1fA4 VAL 9 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 1r1fA4 VAL 9 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1r1fA4 VAL 9 HG23 0.00 -0.00 0.03 -0.04 0.95 0.93 1r1fA4 ILE 10 H 0.01 -0.04 -0.16 -0.55 8.25 7.51 1r1fA4 ILE 10 HA 0.01 0.26 0.83 -0.75 4.18 4.52 1r1fA4 ILE 10 HB 0.01 0.07 0.09 -0.04 1.89 2.03 1r1fA4 ILE 10 HG12 0.01 -0.11 0.08 -0.04 1.49 1.43 1r1fA4 ILE 10 HG13 0.02 0.00 0.19 -0.04 1.21 1.38 1r1fA4 ILE 10 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 1r1fA4 ILE 10 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1r1fA4 PRO 11 HA 0.03 -0.20 0.25 -0.51 4.44 4.00 1r1fA4 PRO 11 HB2 0.02 0.04 0.07 -0.04 2.28 2.36 1r1fA4 PRO 11 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1r1fA4 PRO 11 HG2 0.01 0.05 -0.07 -0.04 2.03 1.97 1r1fA4 PRO 11 HG3 0.01 0.25 -0.31 -0.04 2.03 1.94 1r1fA4 PRO 11 HD2 0.01 0.12 -0.06 -0.04 3.68 3.72 1r1fA4 PRO 11 HD3 0.01 0.40 -0.81 -0.04 3.65 3.21 1r1fA4 VAL 12 H 0.02 0.08 0.03 -0.55 8.24 7.82 1r1fA4 VAL 12 HA 0.02 -0.00 0.30 -0.75 4.13 3.70 1r1fA4 VAL 12 HB 0.02 0.06 -0.02 -0.04 2.12 2.14 1r1fA4 VAL 12 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 1r1fA4 VAL 12 HG23 0.02 0.12 -0.30 -0.04 0.95 0.74 1r1fA4 CYS 13 H 0.03 0.00 -0.11 -0.55 8.50 7.88 1r1fA4 CYS 13 HA 0.05 0.03 0.23 -0.75 4.58 4.14 1r1fA4 CYS 13 HB2 0.03 0.10 0.01 -0.04 2.97 3.06 1r1fA4 CYS 13 HB3 0.06 -0.07 -0.04 -0.04 2.97 2.88 1r1fA4 THR 14 H 0.05 0.20 0.27 -0.55 8.28 8.26 1r1fA4 THR 14 HA 0.03 0.17 0.53 -0.75 4.39 4.36 1r1fA4 THR 14 HB 0.06 -0.05 0.08 -0.04 4.32 4.37 1r1fA4 THR 14 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 1r1fA4 TYR 15 H 0.15 0.04 -0.05 -0.55 8.29 7.88 1r1fA4 TYR 15 HA -0.01 0.20 0.53 -0.75 4.56 4.53 1r1fA4 TYR 15 HB2 -0.01 0.05 0.08 -0.04 3.06 3.14 1r1fA4 TYR 15 HB3 -0.01 -0.09 0.06 -0.04 2.98 2.90 1r1fA4 TYR 15 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.06 1r1fA4 TYR 15 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.79 1r1fA4 SER 16 H 0.04 0.03 -0.19 -0.55 8.46 7.79 1r1fA4 SER 16 HA -0.27 0.19 0.50 -0.75 4.49 4.16 1r1fA4 SER 16 HB2 -0.03 -0.02 -0.07 -0.04 3.95 3.79 1r1fA4 SER 16 HB3 -0.09 0.04 0.07 -0.04 3.93 3.90 1r1fA4 ALA 17 H -0.03 0.11 -1.12 -0.55 8.40 6.80 1r1fA4 ALA 17 HA -0.02 0.05 0.35 -0.75 4.34 3.97 1r1fA4 ALA 17 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1r1fA4 ALA 18 H -0.08 0.23 -0.40 -0.55 8.40 7.60 1r1fA4 ALA 18 HA -0.04 0.09 0.34 -0.75 4.34 3.98 1r1fA4 ALA 18 HB3 -0.08 0.03 0.04 -0.04 1.41 1.35 1r1fA4 LEU 19 H -0.08 0.15 -0.33 -0.55 8.37 7.57 1r1fA4 LEU 19 HA -0.04 0.11 0.45 -0.75 4.35 4.12 1r1fA4 LEU 19 HB2 -0.07 0.04 0.08 -0.04 1.64 1.64 1r1fA4 LEU 19 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.46 1r1fA4 LEU 19 HG -0.04 0.03 0.04 -0.04 1.64 1.63 1r1fA4 LEU 19 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.72 1r1fA4 LEU 19 HD23 -0.07 0.00 0.03 -0.04 0.89 0.82 1r1fA4 GLY 20 H -0.03 0.18 -0.67 -0.55 8.43 7.36 1r1fA4 GLY 20 HA2 -0.01 0.09 0.24 -0.51 4.01 3.81 1r1fA4 GLY 20 HA3 -0.01 0.10 0.56 -0.51 4.01 4.14 1r1fA4 CYS 21 H -0.03 0.16 -0.04 -0.55 8.50 8.05 1r1fA4 CYS 21 HA -0.01 0.32 0.49 -0.75 4.58 4.63 1r1fA4 CYS 21 HB2 -0.02 0.03 -0.18 -0.04 2.97 2.76 1r1fA4 CYS 21 HB3 0.00 -0.22 -0.15 -0.04 2.97 2.57 1r1fA4 THR 22 H 0.01 0.41 0.40 -0.55 8.28 8.55 1r1fA4 THR 22 HA 0.01 0.01 0.79 -0.75 4.39 4.44 1r1fA4 THR 22 HB 0.01 0.05 0.05 -0.04 4.32 4.39 1r1fA4 THR 22 HG23 0.00 0.01 0.01 -0.04 1.22 1.21 1r1fA4 CYS 23 H 0.02 0.11 0.11 -0.55 8.50 8.20 1r1fA4 CYS 23 HA 0.04 0.33 0.68 -0.75 4.58 4.88 1r1fA4 CYS 23 HB2 0.04 -0.05 0.00 -0.04 2.97 2.91 1r1fA4 CYS 23 HB3 0.02 0.11 0.10 -0.04 2.97 3.16 1r1fA4 ASP 24 H 0.02 -0.16 0.14 -0.55 8.40 7.85 1r1fA4 ASP 24 HA 0.01 0.27 0.83 -0.75 4.63 4.99 1r1fA4 ASP 24 HB2 0.01 0.12 -0.07 -0.04 2.71 2.73 1r1fA4 ASP 24 HB3 0.01 -0.25 0.22 -0.04 2.70 2.64 1r1fA4 ASP 25 H 0.01 -0.15 0.21 -0.55 8.40 7.93 1r1fA4 ASP 25 HA 0.01 0.02 0.46 -0.75 4.63 4.36 1r1fA4 ASP 25 HB2 0.01 -0.19 0.01 -0.04 2.71 2.50 1r1fA4 ASP 25 HB3 0.01 0.19 0.10 -0.04 2.70 2.96 1r1fA4 ARG 26 H 0.00 0.14 0.21 -0.55 8.46 8.26 1r1fA4 ARG 26 HA 0.00 0.12 0.52 -0.75 4.34 4.22 1r1fA4 ARG 26 HB2 0.00 -0.03 -0.18 -0.04 1.90 1.65 1r1fA4 ARG 26 HB3 0.00 -0.02 0.21 -0.04 1.80 1.95 1r1fA4 ARG 26 HG2 0.00 -0.05 0.13 -0.04 1.67 1.71 1r1fA4 ARG 26 HG3 0.00 0.49 0.18 -0.04 1.67 2.31 1r1fA4 ARG 26 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1r1fA4 ARG 26 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 1r1fA4 SER 27 H 0.00 0.19 0.15 -0.55 8.46 8.26 1r1fA4 SER 27 HA 0.00 0.06 0.37 -0.75 4.49 4.17 1r1fA4 SER 27 HB2 0.00 -0.03 -0.08 -0.04 3.95 3.79 1r1fA4 SER 27 HB3 -0.00 0.27 0.37 -0.04 3.93 4.52 1r1fA4 ASP 28 H 0.00 -0.19 -0.45 -0.55 8.40 7.21 1r1fA4 ASP 28 HA 0.00 0.15 0.44 -0.75 4.63 4.46 1r1fA4 ASP 28 HB2 -0.00 0.24 -0.29 -0.04 2.71 2.62 1r1fA4 ASP 28 HB3 -0.01 0.04 -0.14 -0.04 2.70 2.56 1r1fA4 GLY 29 H -0.01 0.24 0.04 -0.55 8.43 8.16 1r1fA4 GLY 29 HA2 -0.00 0.18 0.29 -0.51 4.01 3.96 1r1fA4 GLY 29 HA3 0.01 -0.25 0.59 -0.51 4.01 3.84 1r1fA4 LEU 30 H 0.02 0.05 0.06 -0.55 8.37 7.95 1r1fA4 LEU 30 HA 0.02 -0.04 0.49 -0.75 4.35 4.07 1r1fA4 LEU 30 HB2 -0.04 0.24 -0.32 -0.04 1.64 1.48 1r1fA4 LEU 30 HB3 0.00 0.04 -0.06 -0.04 1.64 1.59 1r1fA4 LEU 30 HG -0.13 0.03 0.01 -0.04 1.64 1.50 1r1fA4 LEU 30 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.86 1r1fA4 LEU 30 HD23 -0.33 0.02 0.14 -0.04 0.89 0.67 1r1fA4 CYS 31 H 0.18 0.16 0.19 -0.55 8.50 8.48 1r1fA4 CYS 31 HA 0.08 0.06 0.29 -0.75 4.58 4.25 1r1fA4 CYS 31 HB2 0.20 -0.12 0.17 -0.04 2.97 3.18 1r1fA4 CYS 31 HB3 0.07 0.09 -0.06 -0.04 2.97 3.03 1r1fA4 LYS 32 H 0.05 0.34 -0.02 -0.55 8.42 8.24 1r1fA4 LYS 32 HA 0.07 0.07 0.73 -0.75 4.32 4.44 1r1fA4 LYS 32 HB2 0.05 0.08 0.01 -0.04 1.87 1.97 1r1fA4 LYS 32 HB3 0.03 0.08 0.18 -0.04 1.79 2.03 1r1fA4 LYS 32 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 1r1fA4 LYS 32 HG3 0.03 -0.06 0.02 -0.04 1.46 1.42 1r1fA4 LYS 32 HD2 0.06 0.02 -0.04 -0.04 1.69 1.69 1r1fA4 LYS 32 HD3 0.09 -0.14 -0.44 -0.04 1.68 1.15 1r1fA4 LYS 32 HE2 0.10 -0.11 -0.13 -0.04 2.99 2.81 1r1fA4 LYS 32 HE3 0.09 0.04 -0.65 -0.04 2.99 2.43 1r1fA4 ARG 33 H 0.02 0.44 0.19 -0.55 8.46 8.55 1r1fA4 ARG 33 HA -0.02 0.05 0.45 -0.75 4.34 4.06 1r1fA4 ARG 33 HB2 -0.03 0.15 0.15 -0.04 1.90 2.13 1r1fA4 ARG 33 HB3 -0.01 0.08 0.03 -0.04 1.80 1.85 1r1fA4 ARG 33 HG2 -0.03 0.02 0.12 -0.04 1.67 1.73 1r1fA4 ARG 33 HG3 -0.05 -0.03 0.10 -0.04 1.67 1.65 1r1fA4 ARG 33 HD2 -0.05 -0.01 0.04 -0.04 3.22 3.16 1r1fA4 ARG 33 HD3 -0.06 -0.03 0.03 -0.04 3.22 3.12 1r1fA4 ASN 34 H -0.02 0.27 0.08 -0.55 8.53 8.31 1r1fA4 ASN 34 HA -0.01 0.14 0.58 -0.75 4.76 4.73 1r1fA4 ASN 34 HB2 -0.02 0.06 0.00 -0.04 2.88 2.88 1r1fA4 ASN 34 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 1r1fA4 ASN 34 HD21 -0.02 0.48 -0.18 -0.04 7.03 7.27 1r1fA4 ASN 34 HD22 -0.01 0.25 -0.13 -0.04 7.74 7.81 1r1fA4 GLY 35 H -0.01 0.22 0.03 -0.55 8.43 8.13 1r1fA4 GLY 35 HA2 -0.01 0.04 0.40 -0.51 4.01 3.93 1r1fA4 GLY 35 HA3 -0.01 0.14 0.57 -0.51 4.01 4.20 1r1fA4 ASP 36 H -0.01 0.41 -1.58 -0.55 8.40 6.67 1r1fA4 ASP 36 HA -0.00 0.16 0.54 -0.75 4.63 4.57 1r1fA4 ASP 36 HB2 -0.01 0.04 -0.14 -0.04 2.71 2.57 1r1fA4 ASP 36 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.72 1r1fA4 PRO 37 HA 0.00 -0.16 -0.30 -0.51 4.44 3.47 1r1fA4 PRO 37 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 1r1fA4 PRO 37 HB3 0.01 0.25 -0.03 -0.04 2.02 2.21 1r1fA4 PRO 37 HG2 0.00 0.06 -0.02 -0.04 2.03 2.03 1r1fA4 PRO 37 HG3 -0.00 -0.08 -0.14 -0.04 2.03 1.77 1r1fA4 PRO 37 HD2 0.00 0.17 -0.12 -0.04 3.68 3.69 1r1fA4 PRO 37 HD3 -0.00 -0.05 -0.65 -0.04 3.65 2.91