============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 13 0.840 -1.215 -1.900 -6.440 -99.200 -91.000 TYR 18 0.840 -5.143 -10.557 3.859 -99.200 -91.000 PHE 23 1.000 -5.816 -3.004 -7.531 -99.200 -91.000 TYR 35 0.840 -5.262 6.562 -0.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qkyA12 ASP 1 HA -0.00 -0.10 0.20 -0.75 4.63 3.98 1qkyA12 ASP 1 HB2 -0.00 0.00 -0.02 -0.04 2.71 2.66 1qkyA12 ASP 1 HB3 -0.00 0.05 0.04 -0.04 2.70 2.74 1qkyA12 GLU 2 H -0.00 0.04 0.11 -0.55 8.60 8.20 1qkyA12 GLU 2 HA -0.00 0.11 0.56 -0.75 4.29 4.20 1qkyA12 GLU 2 HB2 -0.00 -0.06 0.15 -0.04 2.09 2.13 1qkyA12 GLU 2 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1qkyA12 GLU 2 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1qkyA12 GLU 2 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.35 1qkyA12 ALA 3 H -0.00 0.07 0.02 -0.55 8.40 7.93 1qkyA12 ALA 3 HA -0.01 0.22 0.68 -0.75 4.34 4.48 1qkyA12 ALA 3 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.30 1qkyA12 ILE 4 H -0.01 0.24 0.09 -0.55 8.25 8.03 1qkyA12 ILE 4 HA -0.00 0.14 0.93 -0.75 4.18 4.49 1qkyA12 ILE 4 HB 0.00 0.07 0.01 -0.04 1.89 1.93 1qkyA12 ILE 4 HG12 0.01 0.02 -0.08 -0.04 1.49 1.39 1qkyA12 ILE 4 HG13 0.01 0.04 0.08 -0.04 1.21 1.30 1qkyA12 ILE 4 HG23 -0.00 -0.01 0.11 -0.04 0.93 0.99 1qkyA12 ILE 4 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 1qkyA12 ARG 5 H -0.00 0.16 0.08 -0.55 8.46 8.14 1qkyA12 ARG 5 HA -0.00 0.18 0.95 -0.75 4.34 4.72 1qkyA12 ARG 5 HB2 -0.00 -0.05 0.05 -0.04 1.90 1.86 1qkyA12 ARG 5 HB3 -0.00 0.03 0.04 -0.04 1.80 1.83 1qkyA12 ARG 5 HG2 -0.00 0.10 -0.23 -0.04 1.67 1.50 1qkyA12 ARG 5 HG3 -0.00 -0.08 -0.11 -0.04 1.67 1.44 1qkyA12 ARG 5 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1qkyA12 ARG 5 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.15 1qkyA12 CYS 6 H -0.00 0.84 0.31 -0.55 8.50 9.10 1qkyA12 CYS 6 HA -0.01 0.07 0.62 -0.75 4.58 4.50 1qkyA12 CYS 6 HB2 -0.03 -0.03 -0.06 -0.04 2.97 2.82 1qkyA12 CYS 6 HB3 -0.01 0.03 -0.04 -0.04 2.97 2.92 1qkyA12 THR 7 H -0.02 0.14 0.10 -0.55 8.28 7.95 1qkyA12 THR 7 HA -0.01 0.15 0.58 -0.75 4.39 4.35 1qkyA12 THR 7 HB -0.02 0.01 0.04 -0.04 4.32 4.31 1qkyA12 THR 7 HG23 -0.01 0.02 0.03 -0.04 1.22 1.21 1qkyA12 GLY 8 H -0.04 0.13 -0.09 -0.55 8.43 7.88 1qkyA12 GLY 8 HA2 -0.06 0.02 0.19 -0.51 4.01 3.66 1qkyA12 GLY 8 HA3 -0.04 0.21 0.51 -0.51 4.01 4.17 1qkyA12 THR 9 H -0.07 0.23 0.10 -0.55 8.28 7.98 1qkyA12 THR 9 HA -0.08 0.12 0.26 -0.75 4.39 3.93 1qkyA12 THR 9 HB -0.02 0.06 0.14 -0.04 4.32 4.45 1qkyA12 THR 9 HG23 -0.07 0.02 0.08 -0.04 1.22 1.21 1qkyA12 LYS 10 H -0.33 0.12 -0.04 -0.55 8.42 7.62 1qkyA12 LYS 10 HA -2.12 0.15 0.29 -0.75 4.32 1.89 1qkyA12 LYS 10 HB2 -0.31 0.04 0.06 -0.04 1.87 1.62 1qkyA12 LYS 10 HB3 -0.20 -0.01 0.02 -0.04 1.79 1.57 1qkyA12 LYS 10 HG2 -0.05 0.02 -0.11 -0.04 1.46 1.27 1qkyA12 LYS 10 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 1qkyA12 LYS 10 HD2 0.20 0.02 -0.01 -0.04 1.69 1.87 1qkyA12 LYS 10 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1qkyA12 LYS 10 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.96 1qkyA12 LYS 10 HE3 0.18 0.03 -0.03 -0.04 2.99 3.13 1qkyA12 ASP 11 H -0.21 -0.03 -0.59 -0.55 8.40 7.02 1qkyA12 ASP 11 HA -0.06 0.11 0.36 -0.75 4.63 4.28 1qkyA12 ASP 11 HB2 -0.08 -0.09 -0.01 -0.04 2.71 2.49 1qkyA12 ASP 11 HB3 -0.06 0.07 0.09 -0.04 2.70 2.75 1qkyA12 CYS 12 H -0.12 0.44 -0.23 -0.55 8.50 8.05 1qkyA12 CYS 12 HA 0.02 0.09 0.51 -0.75 4.58 4.45 1qkyA12 CYS 12 HB2 0.00 0.04 0.05 -0.04 2.97 3.02 1qkyA12 CYS 12 HB3 0.08 0.04 -0.05 -0.04 2.97 3.00 1qkyA12 TYR 13 H -0.07 0.34 -0.70 -0.55 8.29 7.31 1qkyA12 TYR 13 HA -0.00 -0.02 0.42 -0.75 4.56 4.20 1qkyA12 TYR 13 HB2 0.12 0.15 0.04 -0.04 3.06 3.33 1qkyA12 TYR 13 HB3 0.18 0.00 0.09 -0.04 2.98 3.22 1qkyA12 TYR 13 HD2 0.12 -0.02 -0.15 -0.04 7.15 7.06 1qkyA12 TYR 13 HE2 0.04 0.02 -0.18 -0.04 6.85 6.69 1qkyA12 ILE 14 H 0.10 0.20 -0.64 -0.55 8.25 7.36 1qkyA12 ILE 14 HA 0.14 0.17 0.80 -0.75 4.18 4.53 1qkyA12 ILE 14 HB 0.04 0.07 0.18 -0.04 1.89 2.13 1qkyA12 ILE 14 HG12 0.04 -0.03 0.02 -0.04 1.49 1.48 1qkyA12 ILE 14 HG13 0.09 0.02 -0.05 -0.04 1.21 1.22 1qkyA12 ILE 14 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.88 1qkyA12 ILE 14 HD13 0.04 -0.00 0.02 -0.04 0.88 0.89 1qkyA12 PRO 15 HA 0.08 0.08 0.20 -0.51 4.44 4.30 1qkyA12 PRO 15 HB2 0.04 0.06 0.04 -0.04 2.28 2.37 1qkyA12 PRO 15 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1qkyA12 PRO 15 HG2 0.04 -0.04 0.20 -0.04 2.03 2.19 1qkyA12 PRO 15 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 1qkyA12 PRO 15 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 1qkyA12 PRO 15 HD3 0.02 0.13 0.19 -0.04 3.65 3.95 1qkyA12 CYS 16 H 0.08 0.37 0.07 -0.55 8.50 8.47 1qkyA12 CYS 16 HA 0.05 0.01 0.27 -0.75 4.58 4.17 1qkyA12 CYS 16 HB2 0.08 0.11 0.10 -0.04 2.97 3.22 1qkyA12 CYS 16 HB3 0.06 0.01 -0.11 -0.04 2.97 2.90 1qkyA12 ARG 17 H 0.11 0.21 -0.36 -0.55 8.46 7.87 1qkyA12 ARG 17 HA 0.03 0.07 0.29 -0.75 4.34 3.97 1qkyA12 ARG 17 HB2 0.05 -0.18 0.03 -0.04 1.90 1.77 1qkyA12 ARG 17 HB3 0.16 0.31 -0.05 -0.04 1.80 2.18 1qkyA12 ARG 17 HG2 0.06 0.16 -0.34 -0.04 1.67 1.51 1qkyA12 ARG 17 HG3 0.04 -0.18 -0.07 -0.04 1.67 1.42 1qkyA12 ARG 17 HD2 0.29 -0.10 -0.07 -0.04 3.22 3.29 1qkyA12 ARG 17 HD3 0.28 0.02 -0.04 -0.04 3.22 3.44 1qkyA12 TYR 18 H 0.21 0.48 -0.26 -0.55 8.29 8.16 1qkyA12 TYR 18 HA 0.04 0.05 0.59 -0.75 4.56 4.48 1qkyA12 TYR 18 HB2 0.04 0.02 0.06 -0.04 3.06 3.15 1qkyA12 TYR 18 HB3 0.03 0.00 0.10 -0.04 2.98 3.07 1qkyA12 TYR 18 HD2 0.02 0.01 -0.12 -0.04 7.15 7.02 1qkyA12 TYR 18 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.77 1qkyA12 ILE 19 H 0.16 0.68 -0.03 -0.55 8.25 8.51 1qkyA12 ILE 19 HA 0.04 0.04 0.43 -0.75 4.18 3.94 1qkyA12 ILE 19 HB 0.07 0.03 0.13 -0.04 1.89 2.08 1qkyA12 ILE 19 HG12 0.07 -0.04 -0.01 -0.04 1.49 1.47 1qkyA12 ILE 19 HG13 0.13 -0.00 0.01 -0.04 1.21 1.30 1qkyA12 ILE 19 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 1qkyA12 ILE 19 HD13 0.17 -0.04 -0.03 -0.04 0.88 0.94 1qkyA12 THR 20 H 0.02 0.64 0.04 -0.55 8.28 8.44 1qkyA12 THR 20 HA -0.01 0.03 0.33 -0.75 4.39 3.98 1qkyA12 THR 20 HB 0.01 0.02 0.07 -0.04 4.32 4.37 1qkyA12 THR 20 HG23 0.01 -0.05 -0.17 -0.04 1.22 0.96 1qkyA12 GLY 21 H -0.02 0.31 -0.58 -0.55 8.43 7.60 1qkyA12 GLY 21 HA2 -0.04 0.01 0.57 -0.51 4.01 4.03 1qkyA12 GLY 21 HA3 -0.06 0.10 0.36 -0.51 4.01 3.91 1qkyA12 CYS 22 H 0.00 0.38 -0.39 -0.55 8.50 7.94 1qkyA12 CYS 22 HA 0.04 0.00 0.32 -0.75 4.58 4.19 1qkyA12 CYS 22 HB2 0.02 0.10 -0.01 -0.04 2.97 3.04 1qkyA12 CYS 22 HB3 0.02 -0.03 -0.04 -0.04 2.97 2.88 1qkyA12 PHE 23 H 0.13 0.11 0.09 -0.55 8.34 8.11 1qkyA12 PHE 23 HA -0.11 0.12 0.50 -0.75 4.62 4.38 1qkyA12 PHE 23 HB2 -0.06 0.06 0.12 -0.04 3.15 3.23 1qkyA12 PHE 23 HB3 -0.08 -0.03 0.22 -0.04 3.06 3.13 1qkyA12 PHE 23 HD2 -0.11 0.04 0.05 -0.04 7.28 7.23 1qkyA12 PHE 23 HE2 -0.07 -0.00 0.00 -0.04 7.38 7.27 1qkyA12 PHE 23 HZ -0.03 -0.05 -0.01 -0.04 7.32 7.18 1qkyA12 ASN 24 H -0.16 0.58 -0.15 -0.55 8.53 8.25 1qkyA12 ASN 24 HA -0.34 0.06 0.44 -0.75 4.76 4.16 1qkyA12 ASN 24 HB2 -0.08 0.04 -0.12 -0.04 2.88 2.68 1qkyA12 ASN 24 HB3 -0.03 0.16 0.09 -0.04 2.79 2.97 1qkyA12 ASN 24 HD21 -0.24 -0.05 -0.04 -0.04 7.03 6.66 1qkyA12 ASN 24 HD22 -0.14 0.04 0.05 -0.04 7.74 7.65 1qkyA12 SER 25 H -0.44 0.23 0.06 -0.55 8.46 7.76 1qkyA12 SER 25 HA 0.15 0.26 0.97 -0.75 4.49 5.12 1qkyA12 SER 25 HB2 0.07 -0.03 -0.15 -0.04 3.95 3.81 1qkyA12 SER 25 HB3 0.09 0.01 -0.06 -0.04 3.93 3.94 1qkyA12 ARG 26 H 0.18 0.73 0.36 -0.55 8.46 9.18 1qkyA12 ARG 26 HA 0.12 0.10 0.67 -0.75 4.34 4.48 1qkyA12 ARG 26 HB2 0.25 0.05 -0.02 -0.04 1.90 2.15 1qkyA12 ARG 26 HB3 0.10 -0.04 -0.04 -0.04 1.80 1.78 1qkyA12 ARG 26 HG2 0.02 0.03 0.01 -0.04 1.67 1.69 1qkyA12 ARG 26 HG3 -0.03 0.01 -0.36 -0.04 1.67 1.25 1qkyA12 ARG 26 HD2 0.02 0.02 -0.10 -0.04 3.22 3.11 1qkyA12 ARG 26 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.14 1qkyA12 CYS 27 H 0.06 0.23 0.06 -0.55 8.50 8.30 1qkyA12 CYS 27 HA 0.03 0.37 0.66 -0.75 4.58 4.90 1qkyA12 CYS 27 HB2 0.01 -0.15 -0.08 -0.04 2.97 2.71 1qkyA12 CYS 27 HB3 0.00 0.01 -0.30 -0.04 2.97 2.65 1qkyA12 ILE 28 H 0.02 0.98 0.14 -0.55 8.25 8.84 1qkyA12 ILE 28 HA 0.02 0.06 0.76 -0.75 4.18 4.27 1qkyA12 ILE 28 HB 0.04 0.03 -0.15 -0.04 1.89 1.77 1qkyA12 ILE 28 HG12 0.03 0.03 -0.06 -0.04 1.49 1.45 1qkyA12 ILE 28 HG13 0.02 0.03 -0.20 -0.04 1.21 1.02 1qkyA12 ILE 28 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 1qkyA12 ILE 28 HD13 0.02 -0.04 0.06 -0.04 0.88 0.88 1qkyA12 ASN 29 H 0.01 0.16 0.12 -0.55 8.53 8.28 1qkyA12 ASN 29 HA 0.00 0.05 0.35 -0.75 4.76 4.41 1qkyA12 ASN 29 HB2 0.01 0.14 -0.03 -0.04 2.88 2.96 1qkyA12 ASN 29 HB3 0.00 0.03 0.23 -0.04 2.79 3.01 1qkyA12 ASN 29 HD21 0.01 0.03 -0.13 -0.04 7.03 6.90 1qkyA12 ASN 29 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1qkyA12 LYS 30 H 0.00 0.04 -0.25 -0.55 8.42 7.66 1qkyA12 LYS 30 HA -0.00 0.04 0.13 -0.75 4.32 3.73 1qkyA12 LYS 30 HB2 -0.00 -0.05 -0.10 -0.04 1.87 1.67 1qkyA12 LYS 30 HB3 -0.00 0.12 0.01 -0.04 1.79 1.87 1qkyA12 LYS 30 HG2 -0.00 -0.14 0.13 -0.04 1.46 1.40 1qkyA12 LYS 30 HG3 -0.01 0.14 0.11 -0.04 1.46 1.67 1qkyA12 LYS 30 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1qkyA12 LYS 30 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1qkyA12 LYS 30 HE2 -0.01 -0.07 -0.11 -0.04 2.99 2.77 1qkyA12 LYS 30 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1qkyA12 SER 31 H 0.01 0.49 -0.87 -0.55 8.46 7.54 1qkyA12 SER 31 HA 0.00 0.06 0.60 -0.75 4.49 4.39 1qkyA12 SER 31 HB2 -0.00 0.09 0.06 -0.04 3.95 4.05 1qkyA12 SER 31 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1qkyA12 CYS 32 H 0.00 0.74 0.39 -0.55 8.50 9.09 1qkyA12 CYS 32 HA 0.03 0.17 0.83 -0.75 4.58 4.86 1qkyA12 CYS 32 HB2 0.01 -0.02 0.01 -0.04 2.97 2.93 1qkyA12 CYS 32 HB3 0.04 -0.04 0.03 -0.04 2.97 2.95 1qkyA12 LYS 33 H 0.05 0.68 0.28 -0.55 8.42 8.87 1qkyA12 LYS 33 HA -0.11 0.11 0.72 -0.75 4.32 4.29 1qkyA12 LYS 33 HB2 0.07 -0.10 0.05 -0.04 1.87 1.85 1qkyA12 LYS 33 HB3 -0.33 0.05 -0.01 -0.04 1.79 1.47 1qkyA12 LYS 33 HG2 -0.01 0.06 -0.49 -0.04 1.46 0.97 1qkyA12 LYS 33 HG3 -0.01 -0.06 -0.11 -0.04 1.46 1.24 1qkyA12 LYS 33 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 1qkyA12 LYS 33 HD3 -0.16 0.02 0.08 -0.04 1.68 1.58 1qkyA12 LYS 33 HE2 -0.05 0.31 0.15 -0.04 2.99 3.36 1qkyA12 LYS 33 HE3 -0.03 -0.05 -0.08 -0.04 2.99 2.79 1qkyA12 CYS 34 H -0.12 0.18 0.15 -0.55 8.50 8.16 1qkyA12 CYS 34 HA 0.09 0.15 1.00 -0.75 4.58 5.06 1qkyA12 CYS 34 HB2 -0.02 0.02 -0.05 -0.04 2.97 2.88 1qkyA12 CYS 34 HB3 0.02 0.06 -0.02 -0.04 2.97 2.98 1qkyA12 TYR 35 H 0.19 0.70 0.23 -0.55 8.29 8.85 1qkyA12 TYR 35 HA -0.02 0.06 0.90 -0.75 4.56 4.74 1qkyA12 TYR 35 HB2 -0.04 0.03 0.13 -0.04 3.06 3.14 1qkyA12 TYR 35 HB3 -0.03 0.02 0.03 -0.04 2.98 2.96 1qkyA12 TYR 35 HD2 -0.03 0.06 -0.17 -0.04 7.15 6.96 1qkyA12 TYR 35 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.66 1qkyA12 GLY 36 H 0.02 0.10 0.06 -0.55 8.43 8.06 1qkyA12 GLY 36 HA2 0.01 0.03 0.33 -0.51 4.01 3.88 1qkyA12 GLY 36 HA3 0.02 0.11 0.48 -0.51 4.01 4.11 1qkyA12 CYS 37 H 0.01 0.38 0.29 -0.55 8.50 8.64 1qkyA12 CYS 37 HA 0.02 0.11 0.59 -0.75 4.58 4.54 1qkyA12 CYS 37 HB2 0.01 -0.04 0.09 -0.04 2.97 2.99 1qkyA12 CYS 37 HB3 0.02 0.11 -0.09 -0.04 2.97 2.97 1qkyA12 THR 38 H 0.01 0.15 0.04 -0.55 8.28 7.92 1qkyA12 THR 38 HA 0.00 0.04 0.17 -0.75 4.39 3.86 1qkyA12 THR 38 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 1qkyA12 THR 38 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12