============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 13 1.000 -0.162 2.212 1.570 -99.200 -91.000 TYR 29 0.840 3.985 10.177 -4.287 -99.200 -91.000 TYR 44 0.840 0.369 -6.889 -7.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yv8A12 THR 1 HA 0.01 0.00 0.38 -0.75 4.39 4.02 1yv8A12 THR 1 HB 0.02 0.04 0.11 -0.04 4.32 4.46 1yv8A12 THR 1 HG23 0.04 -0.01 0.07 -0.04 1.22 1.28 1yv8A12 THR 2 H -0.00 0.16 0.10 -0.55 8.28 7.99 1yv8A12 THR 2 HA -0.11 0.16 0.80 -0.75 4.39 4.49 1yv8A12 THR 2 HB -0.13 -0.02 0.08 -0.04 4.32 4.21 1yv8A12 THR 2 HG23 -0.75 -0.01 -0.08 -0.04 1.22 0.34 1yv8A12 CYS 3 H -0.08 0.59 0.24 -0.55 8.50 8.69 1yv8A12 CYS 3 HA -0.03 0.04 0.96 -0.75 4.58 4.79 1yv8A12 CYS 3 HB2 0.08 -0.07 0.17 -0.04 2.97 3.11 1yv8A12 CYS 3 HB3 0.09 0.32 0.10 -0.04 2.97 3.44 1yv8A12 CYS 4 H -0.10 0.03 0.06 -0.55 8.50 7.94 1yv8A12 CYS 4 HA -0.06 0.20 0.83 -0.75 4.58 4.80 1yv8A12 CYS 4 HB2 -0.11 -0.08 -0.08 -0.04 2.97 2.66 1yv8A12 CYS 4 HB3 -0.09 0.09 -0.13 -0.04 2.97 2.79 1yv8A12 PRO 5 HA -0.51 0.15 0.38 -0.51 4.44 3.95 1yv8A12 PRO 5 HB2 -0.19 -0.10 0.20 -0.04 2.28 2.16 1yv8A12 PRO 5 HB3 -0.49 0.07 0.13 -0.04 2.02 1.69 1yv8A12 PRO 5 HG2 -0.08 -0.12 0.21 -0.04 2.03 2.00 1yv8A12 PRO 5 HG3 -0.04 0.12 0.19 -0.04 2.03 2.26 1yv8A12 PRO 5 HD2 -0.07 0.05 0.14 -0.04 3.68 3.76 1yv8A12 PRO 5 HD3 -0.02 0.23 0.38 -0.04 3.65 4.20 1yv8A12 SER 6 H -0.11 0.16 0.11 -0.55 8.46 8.07 1yv8A12 SER 6 HA -0.07 0.04 0.40 -0.75 4.49 4.10 1yv8A12 SER 6 HB2 -0.05 0.09 0.15 -0.04 3.95 4.10 1yv8A12 SER 6 HB3 -0.05 0.07 0.17 -0.04 3.93 4.07 1yv8A12 ILE 7 H -0.05 0.15 0.20 -0.55 8.25 8.00 1yv8A12 ILE 7 HA -0.04 0.19 0.36 -0.75 4.18 3.94 1yv8A12 ILE 7 HB -0.02 -0.10 0.16 -0.04 1.89 1.89 1yv8A12 ILE 7 HG12 -0.03 0.11 0.08 -0.04 1.49 1.61 1yv8A12 ILE 7 HG13 -0.04 0.02 0.15 -0.04 1.21 1.30 1yv8A12 ILE 7 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 1yv8A12 ILE 7 HD13 -0.02 -0.00 0.06 -0.04 0.88 0.87 1yv8A12 VAL 8 H -0.02 0.07 -0.14 -0.55 8.24 7.60 1yv8A12 VAL 8 HA -0.00 0.05 0.33 -0.75 4.13 3.75 1yv8A12 VAL 8 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 1yv8A12 VAL 8 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.82 1yv8A12 VAL 8 HG23 -0.01 0.01 0.04 -0.04 0.95 0.96 1yv8A12 ALA 9 H -0.02 0.06 -0.39 -0.55 8.40 7.50 1yv8A12 ALA 9 HA 0.00 0.03 0.29 -0.75 4.34 3.91 1yv8A12 ALA 9 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1yv8A12 ARG 10 H -0.01 0.37 -0.40 -0.55 8.46 7.87 1yv8A12 ARG 10 HA 0.04 -0.03 0.27 -0.75 4.34 3.86 1yv8A12 ARG 10 HB2 -0.02 0.04 0.11 -0.04 1.90 1.99 1yv8A12 ARG 10 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 1yv8A12 ARG 10 HG2 -0.01 -0.10 -0.02 -0.04 1.67 1.50 1yv8A12 ARG 10 HG3 -0.05 -0.13 -0.01 -0.04 1.67 1.45 1yv8A12 ARG 10 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 1yv8A12 ARG 10 HD3 0.07 -0.09 -0.12 -0.04 3.22 3.04 1yv8A12 SER 11 H 0.04 0.44 -0.06 -0.55 8.46 8.33 1yv8A12 SER 11 HA 0.06 0.00 0.35 -0.75 4.49 4.14 1yv8A12 SER 11 HB2 0.03 -0.03 0.08 -0.04 3.95 3.98 1yv8A12 SER 11 HB3 0.02 0.06 0.17 -0.04 3.93 4.14 1yv8A12 ASN 12 H 0.05 0.51 -0.23 -0.55 8.53 8.31 1yv8A12 ASN 12 HA 0.05 -0.04 0.37 -0.75 4.76 4.38 1yv8A12 ASN 12 HB2 0.06 0.26 0.16 -0.04 2.88 3.31 1yv8A12 ASN 12 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 1yv8A12 ASN 12 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1yv8A12 ASN 12 HD22 0.02 -0.02 0.03 -0.04 7.74 7.74 1yv8A12 PHE 13 H 0.21 0.59 -0.28 -0.55 8.34 8.31 1yv8A12 PHE 13 HA 0.05 -0.03 0.41 -0.75 4.62 4.29 1yv8A12 PHE 13 HB2 0.03 -0.03 -0.07 -0.04 3.15 3.05 1yv8A12 PHE 13 HB3 0.02 0.19 0.16 -0.04 3.06 3.39 1yv8A12 PHE 13 HD2 0.03 0.04 -0.42 -0.04 7.28 6.89 1yv8A12 PHE 13 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.30 1yv8A12 PHE 13 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.19 1yv8A12 ASN 14 H 0.17 0.63 -0.12 -0.55 8.53 8.66 1yv8A12 ASN 14 HA 0.04 0.01 0.38 -0.75 4.76 4.44 1yv8A12 ASN 14 HB2 0.08 0.16 0.24 -0.04 2.88 3.32 1yv8A12 ASN 14 HB3 0.04 -0.06 0.01 -0.04 2.79 2.74 1yv8A12 ASN 14 HD21 0.08 -0.01 -0.05 -0.04 7.03 7.01 1yv8A12 ASN 14 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.71 1yv8A12 VAL 15 H 0.00 0.41 -0.36 -0.55 8.24 7.74 1yv8A12 VAL 15 HA -0.02 0.07 0.59 -0.75 4.13 4.01 1yv8A12 VAL 15 HB 0.01 0.13 0.16 -0.04 2.12 2.38 1yv8A12 VAL 15 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1yv8A12 VAL 15 HG23 0.00 -0.02 0.01 -0.04 0.95 0.91 1yv8A12 CYS 16 H -0.06 0.52 0.04 -0.55 8.50 8.45 1yv8A12 CYS 16 HA -0.06 -0.03 0.35 -0.75 4.58 4.09 1yv8A12 CYS 16 HB2 0.03 0.02 0.13 -0.04 2.97 3.11 1yv8A12 CYS 16 HB3 -0.17 0.06 0.11 -0.04 2.97 2.93 1yv8A12 ARG 17 H -0.26 0.19 -0.85 -0.55 8.46 6.98 1yv8A12 ARG 17 HA -0.22 0.16 0.49 -0.75 4.34 4.01 1yv8A12 ARG 17 HB2 -0.79 0.01 0.00 -0.04 1.90 1.08 1yv8A12 ARG 17 HB3 -0.23 0.07 -0.00 -0.04 1.80 1.59 1yv8A12 ARG 17 HG2 -0.07 -0.06 -0.05 -0.04 1.67 1.45 1yv8A12 ARG 17 HG3 -0.11 0.09 0.05 -0.04 1.67 1.66 1yv8A12 ARG 17 HD2 -0.15 0.04 -0.09 -0.04 3.22 2.98 1yv8A12 ARG 17 HD3 -0.34 -0.05 -0.06 -0.04 3.22 2.72 1yv8A12 LEU 18 H -0.10 0.23 -0.29 -0.55 8.37 7.66 1yv8A12 LEU 18 HA -0.04 -0.06 0.41 -0.75 4.35 3.91 1yv8A12 LEU 18 HB2 -0.03 0.02 0.25 -0.04 1.64 1.84 1yv8A12 LEU 18 HB3 -0.04 0.16 0.22 -0.04 1.64 1.94 1yv8A12 LEU 18 HG -0.02 -0.02 -0.19 -0.04 1.64 1.37 1yv8A12 LEU 18 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.91 1yv8A12 LEU 18 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.80 1yv8A12 PRO 19 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1yv8A12 PRO 19 HB2 -0.04 -0.21 0.18 -0.04 2.28 2.16 1yv8A12 PRO 19 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.03 1yv8A12 PRO 19 HG2 -0.06 0.10 -0.01 -0.04 2.03 2.02 1yv8A12 PRO 19 HG3 -0.05 -0.03 0.03 -0.04 2.03 1.93 1yv8A12 PRO 19 HD2 -0.09 0.05 -1.02 -0.04 3.68 2.59 1yv8A12 PRO 19 HD3 -0.05 0.23 0.10 -0.04 3.65 3.89 1yv8A12 GLY 20 H -0.03 0.06 0.10 -0.55 8.43 8.01 1yv8A12 GLY 20 HA2 -0.03 0.23 0.63 -0.51 4.01 4.33 1yv8A12 GLY 20 HA3 -0.02 -0.08 0.34 -0.51 4.01 3.74 1yv8A12 THR 21 H -0.05 0.07 -0.52 -0.55 8.28 7.23 1yv8A12 THR 21 HA -0.04 -0.00 0.51 -0.75 4.39 4.10 1yv8A12 THR 21 HB -0.09 0.35 0.07 -0.04 4.32 4.61 1yv8A12 THR 21 HG23 -0.06 -0.03 0.00 -0.04 1.22 1.08 1yv8A12 PRO 22 HA -0.01 0.17 0.43 -0.51 4.44 4.53 1yv8A12 PRO 22 HB2 0.02 -0.15 0.03 -0.04 2.28 2.14 1yv8A12 PRO 22 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 1yv8A12 PRO 22 HG2 0.00 -0.17 0.06 -0.04 2.03 1.88 1yv8A12 PRO 22 HG3 -0.00 0.09 0.09 -0.04 2.03 2.16 1yv8A12 PRO 22 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 1yv8A12 PRO 22 HD3 -0.02 0.27 0.27 -0.04 3.65 4.12 1yv8A12 GLU 23 H 0.05 0.19 0.13 -0.55 8.60 8.43 1yv8A12 GLU 23 HA 0.11 0.15 0.33 -0.75 4.29 4.14 1yv8A12 GLU 23 HB2 0.15 -0.07 0.12 -0.04 2.09 2.24 1yv8A12 GLU 23 HB3 0.37 0.03 -0.05 -0.04 1.99 2.30 1yv8A12 GLU 23 HG2 0.41 0.05 -0.01 -0.04 2.34 2.75 1yv8A12 GLU 23 HG3 0.10 0.07 0.04 -0.04 2.34 2.52 1yv8A12 ALA 24 H 0.09 0.12 -0.11 -0.55 8.40 7.95 1yv8A12 ALA 24 HA 0.09 0.06 0.28 -0.75 4.34 4.02 1yv8A12 ALA 24 HB3 0.05 0.03 0.02 -0.04 1.41 1.46 1yv8A12 LEU 25 H 0.05 0.09 -0.47 -0.55 8.37 7.49 1yv8A12 LEU 25 HA 0.04 0.03 0.34 -0.75 4.35 4.00 1yv8A12 LEU 25 HB2 0.00 -0.06 0.08 -0.04 1.64 1.62 1yv8A12 LEU 25 HB3 -0.02 0.12 -0.02 -0.04 1.64 1.68 1yv8A12 LEU 25 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 1yv8A12 LEU 25 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 1yv8A12 LEU 25 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.67 1yv8A12 CYS 26 H 0.06 0.40 -0.17 -0.55 8.50 8.24 1yv8A12 CYS 26 HA 0.18 0.05 0.43 -0.75 4.58 4.48 1yv8A12 CYS 26 HB2 -0.12 0.01 0.07 -0.04 2.97 2.89 1yv8A12 CYS 26 HB3 -0.12 -0.04 0.01 -0.04 2.97 2.78 1yv8A12 ALA 27 H 0.37 1.08 0.01 -0.55 8.40 9.31 1yv8A12 ALA 27 HA 0.16 -0.03 0.30 -0.75 4.34 4.01 1yv8A12 ALA 27 HB3 0.12 0.03 -0.15 -0.04 1.41 1.37 1yv8A12 THR 28 H 0.14 0.59 -0.33 -0.55 8.28 8.13 1yv8A12 THR 28 HA 0.08 0.04 0.57 -0.75 4.39 4.32 1yv8A12 THR 28 HB 0.10 0.11 0.09 -0.04 4.32 4.58 1yv8A12 THR 28 HG23 0.07 -0.02 0.02 -0.04 1.22 1.25 1yv8A12 TYR 29 H 0.24 0.29 -0.35 -0.55 8.29 7.92 1yv8A12 TYR 29 HA 0.03 0.04 0.56 -0.75 4.56 4.45 1yv8A12 TYR 29 HB2 0.03 0.15 0.16 -0.04 3.06 3.37 1yv8A12 TYR 29 HB3 0.05 0.02 0.13 -0.04 2.98 3.14 1yv8A12 TYR 29 HD2 0.02 0.01 0.02 -0.04 7.15 7.16 1yv8A12 TYR 29 HE2 0.01 -0.03 0.02 -0.04 6.85 6.80 1yv8A12 THR 30 H 0.13 0.14 -0.38 -0.55 8.28 7.61 1yv8A12 THR 30 HA -0.09 0.14 0.86 -0.75 4.39 4.54 1yv8A12 THR 30 HB 0.05 -0.09 -0.06 -0.04 4.32 4.18 1yv8A12 THR 30 HG23 0.11 -0.00 -0.27 -0.04 1.22 1.01 1yv8A12 GLY 31 H 0.06 0.39 0.12 -0.55 8.43 8.46 1yv8A12 GLY 31 HA2 0.04 0.02 0.38 -0.51 4.01 3.94 1yv8A12 GLY 31 HA3 0.02 0.10 0.94 -0.51 4.01 4.56 1yv8A12 CYS 32 H 0.04 0.65 0.36 -0.55 8.50 9.00 1yv8A12 CYS 32 HA 0.03 0.23 0.91 -0.75 4.58 5.00 1yv8A12 CYS 32 HB2 -0.12 -0.02 -0.25 -0.04 2.97 2.54 1yv8A12 CYS 32 HB3 -0.17 -0.09 -0.05 -0.04 2.97 2.63 1yv8A12 ILE 33 H -0.01 0.38 0.17 -0.55 8.25 8.24 1yv8A12 ILE 33 HA -0.00 0.12 0.86 -0.75 4.18 4.41 1yv8A12 ILE 33 HB -0.04 0.02 0.05 -0.04 1.89 1.87 1yv8A12 ILE 33 HG12 0.13 0.23 0.18 -0.04 1.49 1.99 1yv8A12 ILE 33 HG13 0.01 -0.05 -0.06 -0.04 1.21 1.07 1yv8A12 ILE 33 HG23 -0.02 0.07 -0.28 -0.04 0.93 0.66 1yv8A12 ILE 33 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.61 1yv8A12 ILE 34 H -0.01 0.12 0.17 -0.55 8.25 7.99 1yv8A12 ILE 34 HA -0.02 0.53 1.06 -0.75 4.18 5.01 1yv8A12 ILE 34 HB 0.01 -0.08 0.09 -0.04 1.89 1.88 1yv8A12 ILE 34 HG12 0.02 0.12 -0.15 -0.04 1.49 1.44 1yv8A12 ILE 34 HG13 0.02 -0.10 -0.34 -0.04 1.21 0.75 1yv8A12 ILE 34 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1yv8A12 ILE 34 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.79 1yv8A12 ILE 35 H -0.00 0.59 0.32 -0.55 8.25 8.61 1yv8A12 ILE 35 HA -0.01 0.16 0.92 -0.75 4.18 4.50 1yv8A12 ILE 35 HB -0.01 -0.02 -0.07 -0.04 1.89 1.75 1yv8A12 ILE 35 HG12 -0.00 0.10 -0.11 -0.04 1.49 1.43 1yv8A12 ILE 35 HG13 0.00 0.02 0.13 -0.04 1.21 1.32 1yv8A12 ILE 35 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1yv8A12 ILE 35 HD13 0.00 -0.05 -0.48 -0.04 0.88 0.31 1yv8A12 PRO 36 HA 0.00 0.08 0.43 -0.51 4.44 4.45 1yv8A12 PRO 36 HB2 0.00 0.00 0.25 -0.04 2.28 2.50 1yv8A12 PRO 36 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1yv8A12 PRO 36 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1yv8A12 PRO 36 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 1yv8A12 PRO 36 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 1yv8A12 PRO 36 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1yv8A12 GLY 37 H 0.01 0.88 -0.05 -0.55 8.43 8.72 1yv8A12 GLY 37 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 1yv8A12 GLY 37 HA3 0.00 0.03 0.43 -0.51 4.01 3.96 1yv8A12 ALA 38 H 0.01 0.11 0.07 -0.55 8.40 8.03 1yv8A12 ALA 38 HA 0.01 0.48 0.85 -0.75 4.34 4.93 1yv8A12 ALA 38 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 1yv8A12 THR 39 H 0.00 0.13 -0.31 -0.55 8.28 7.55 1yv8A12 THR 39 HA 0.01 0.19 0.87 -0.75 4.39 4.70 1yv8A12 THR 39 HB 0.00 -0.02 -0.14 -0.04 4.32 4.12 1yv8A12 THR 39 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1yv8A12 CYS 40 H 0.01 0.20 -0.02 -0.55 8.50 8.14 1yv8A12 CYS 40 HA 0.01 0.19 0.75 -0.75 4.58 4.78 1yv8A12 CYS 40 HB2 0.01 0.02 -0.16 -0.04 2.97 2.80 1yv8A12 CYS 40 HB3 0.02 -0.01 -0.27 -0.04 2.97 2.67 1yv8A12 PRO 41 HA 0.02 0.09 0.46 -0.51 4.44 4.50 1yv8A12 PRO 41 HB2 0.03 -0.10 0.02 -0.04 2.28 2.19 1yv8A12 PRO 41 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 1yv8A12 PRO 41 HG2 0.06 -0.03 0.04 -0.04 2.03 2.06 1yv8A12 PRO 41 HG3 0.01 0.09 0.04 -0.04 2.03 2.13 1yv8A12 PRO 41 HD2 0.04 0.16 0.07 -0.04 3.68 3.90 1yv8A12 PRO 41 HD3 0.01 0.21 0.13 -0.04 3.65 3.97 1yv8A12 GLY 42 H 0.01 0.19 0.18 -0.55 8.43 8.27 1yv8A12 GLY 42 HA2 0.01 0.15 0.34 -0.51 4.01 3.99 1yv8A12 GLY 42 HA3 0.01 0.04 0.33 -0.51 4.01 3.87 1yv8A12 ASP 43 H 0.03 -0.06 -0.70 -0.55 8.40 7.13 1yv8A12 ASP 43 HA 0.03 0.02 0.30 -0.75 4.63 4.22 1yv8A12 ASP 43 HB2 0.04 -0.05 0.03 -0.04 2.71 2.69 1yv8A12 ASP 43 HB3 0.07 -0.01 -0.03 -0.04 2.70 2.69 1yv8A12 TYR 44 H 0.12 0.61 -0.32 -0.55 8.29 8.14 1yv8A12 TYR 44 HA -0.02 0.16 0.67 -0.75 4.56 4.61 1yv8A12 TYR 44 HB2 -0.02 -0.11 -0.20 -0.04 3.06 2.69 1yv8A12 TYR 44 HB3 -0.02 0.00 0.01 -0.04 2.98 2.93 1yv8A12 TYR 44 HD2 -0.03 0.05 -0.07 -0.04 7.15 7.06 1yv8A12 TYR 44 HE2 -0.03 -0.00 -0.01 -0.04 6.85 6.77 1yv8A12 ALA 45 H 0.00 0.37 -0.29 -0.55 8.40 7.93 1yv8A12 ALA 45 HA 0.00 0.08 0.78 -0.75 4.34 4.45 1yv8A12 ALA 45 HB3 0.01 -0.00 -0.23 -0.04 1.41 1.14 1yv8A12 ASN 46 H -0.07 0.13 0.01 -0.55 8.53 8.06 1yv8A12 ASN 46 HA -0.04 0.09 0.51 -0.75 4.76 4.57 1yv8A12 ASN 46 HB2 -0.13 0.08 -0.22 -0.04 2.88 2.56 1yv8A12 ASN 46 HB3 -0.09 0.02 -0.14 -0.04 2.79 2.54 1yv8A12 ASN 46 HD21 -0.10 0.05 -0.12 -0.04 7.03 6.83 1yv8A12 ASN 46 HD22 -0.05 -0.12 -0.01 -0.04 7.74 7.51