============================================================================= 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 -0.857 -2.934 -7.491 -99.200 -91.000 TYR 18 0.840 -4.281 -10.658 4.165 -99.200 -91.000 PHE 23 1.000 -5.545 -3.333 -7.334 -99.200 -91.000 TYR 35 0.840 -5.231 7.353 -1.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qkyA13 ASP 1 HA 0.00 -0.10 0.19 -0.75 4.63 3.97 1qkyA13 ASP 1 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 1qkyA13 ASP 1 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.62 1qkyA13 GLU 2 H 0.00 0.08 -0.02 -0.55 8.60 8.12 1qkyA13 GLU 2 HA 0.00 0.14 0.64 -0.75 4.29 4.32 1qkyA13 GLU 2 HB2 0.00 -0.01 -0.22 -0.04 2.09 1.82 1qkyA13 GLU 2 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1qkyA13 GLU 2 HG2 0.00 0.17 0.11 -0.04 2.34 2.57 1qkyA13 GLU 2 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1qkyA13 ALA 3 H 0.00 0.34 0.11 -0.55 8.40 8.30 1qkyA13 ALA 3 HA 0.00 0.13 0.42 -0.75 4.34 4.13 1qkyA13 ALA 3 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1qkyA13 ILE 4 H 0.00 0.34 0.22 -0.55 8.25 8.26 1qkyA13 ILE 4 HA 0.01 0.16 0.71 -0.75 4.18 4.30 1qkyA13 ILE 4 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 1qkyA13 ILE 4 HG12 0.01 0.01 -0.02 -0.04 1.49 1.46 1qkyA13 ILE 4 HG13 0.01 0.17 -0.08 -0.04 1.21 1.26 1qkyA13 ILE 4 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 1qkyA13 ILE 4 HD13 0.00 -0.03 -0.20 -0.04 0.88 0.61 1qkyA13 ARG 5 H 0.01 0.31 0.19 -0.55 8.46 8.42 1qkyA13 ARG 5 HA 0.01 0.30 0.60 -0.75 4.34 4.49 1qkyA13 ARG 5 HB2 0.00 -0.08 -0.16 -0.04 1.90 1.63 1qkyA13 ARG 5 HB3 0.00 -0.01 -0.09 -0.04 1.80 1.66 1qkyA13 ARG 5 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 1qkyA13 ARG 5 HG3 0.00 0.06 0.08 -0.04 1.67 1.77 1qkyA13 ARG 5 HD2 0.00 0.08 0.02 -0.04 3.22 3.29 1qkyA13 ARG 5 HD3 0.00 -0.08 -0.05 -0.04 3.22 3.06 1qkyA13 CYS 6 H 0.00 0.74 0.30 -0.55 8.50 9.00 1qkyA13 CYS 6 HA 0.00 0.08 0.90 -0.75 4.58 4.81 1qkyA13 CYS 6 HB2 -0.01 -0.03 0.09 -0.04 2.97 2.98 1qkyA13 CYS 6 HB3 0.01 -0.06 -0.03 -0.04 2.97 2.85 1qkyA13 THR 7 H -0.01 0.09 0.17 -0.55 8.28 7.98 1qkyA13 THR 7 HA -0.01 0.20 0.65 -0.75 4.39 4.48 1qkyA13 THR 7 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1qkyA13 THR 7 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.16 1qkyA13 GLY 8 H -0.02 0.04 0.01 -0.55 8.43 7.91 1qkyA13 GLY 8 HA2 -0.05 -0.04 0.32 -0.51 4.01 3.73 1qkyA13 GLY 8 HA3 -0.03 0.26 0.60 -0.51 4.01 4.33 1qkyA13 THR 9 H -0.07 0.14 0.14 -0.55 8.28 7.94 1qkyA13 THR 9 HA -0.05 0.22 0.86 -0.75 4.39 4.67 1qkyA13 THR 9 HB -0.06 -0.02 0.17 -0.04 4.32 4.37 1qkyA13 THR 9 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1qkyA13 LYS 10 H -0.21 0.11 0.12 -0.55 8.42 7.89 1qkyA13 LYS 10 HA -1.44 0.18 0.44 -0.75 4.32 2.75 1qkyA13 LYS 10 HB2 -0.90 0.08 0.10 -0.04 1.87 1.10 1qkyA13 LYS 10 HB3 -0.36 0.03 0.12 -0.04 1.79 1.54 1qkyA13 LYS 10 HG2 -0.13 0.06 0.01 -0.04 1.46 1.36 1qkyA13 LYS 10 HG3 -0.18 -0.14 -0.04 -0.04 1.46 1.05 1qkyA13 LYS 10 HD2 -0.17 -0.02 -0.28 -0.04 1.69 1.19 1qkyA13 LYS 10 HD3 -0.05 0.05 -0.05 -0.04 1.68 1.59 1qkyA13 LYS 10 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 1qkyA13 LYS 10 HE3 -0.06 -0.05 -0.14 -0.04 2.99 2.71 1qkyA13 ASP 11 H -0.17 -0.09 -0.57 -0.55 8.40 7.03 1qkyA13 ASP 11 HA -0.06 0.10 0.27 -0.75 4.63 4.18 1qkyA13 ASP 11 HB2 -0.06 -0.04 0.01 -0.04 2.71 2.57 1qkyA13 ASP 11 HB3 -0.05 0.16 -0.15 -0.04 2.70 2.62 1qkyA13 CYS 12 H -0.03 0.25 -0.33 -0.55 8.50 7.85 1qkyA13 CYS 12 HA 0.06 0.09 0.27 -0.75 4.58 4.24 1qkyA13 CYS 12 HB2 0.04 0.06 -0.02 -0.04 2.97 3.00 1qkyA13 CYS 12 HB3 0.08 -0.01 -0.05 -0.04 2.97 2.96 1qkyA13 TYR 13 H 0.16 0.58 -0.62 -0.55 8.29 7.86 1qkyA13 TYR 13 HA 0.08 -0.03 0.37 -0.75 4.56 4.23 1qkyA13 TYR 13 HB2 0.13 0.09 0.07 -0.04 3.06 3.32 1qkyA13 TYR 13 HB3 0.31 -0.02 -0.01 -0.04 2.98 3.22 1qkyA13 TYR 13 HD2 0.11 -0.05 -0.08 -0.04 7.15 7.09 1qkyA13 TYR 13 HE2 0.08 0.05 -0.02 -0.04 6.85 6.93 1qkyA13 ILE 14 H 0.17 0.24 -0.19 -0.55 8.25 7.92 1qkyA13 ILE 14 HA 0.15 0.11 0.62 -0.75 4.18 4.30 1qkyA13 ILE 14 HB 0.06 0.04 0.15 -0.04 1.89 2.10 1qkyA13 ILE 14 HG12 0.10 -0.03 0.02 -0.04 1.49 1.53 1qkyA13 ILE 14 HG13 0.04 0.01 0.03 -0.04 1.21 1.25 1qkyA13 ILE 14 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 1qkyA13 ILE 14 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 1qkyA13 PRO 15 HA 0.13 0.08 0.18 -0.51 4.44 4.31 1qkyA13 PRO 15 HB2 0.06 0.05 -0.01 -0.04 2.28 2.34 1qkyA13 PRO 15 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 1qkyA13 PRO 15 HG2 0.07 0.06 0.11 -0.04 2.03 2.23 1qkyA13 PRO 15 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 1qkyA13 PRO 15 HD2 0.09 -0.03 -0.01 -0.04 3.68 3.69 1qkyA13 PRO 15 HD3 0.04 0.13 0.12 -0.04 3.65 3.90 1qkyA13 CYS 16 H 0.11 0.61 -0.15 -0.55 8.50 8.53 1qkyA13 CYS 16 HA 0.06 0.02 0.32 -0.75 4.58 4.22 1qkyA13 CYS 16 HB2 0.07 0.10 0.01 -0.04 2.97 3.11 1qkyA13 CYS 16 HB3 0.02 0.02 -0.13 -0.04 2.97 2.83 1qkyA13 ARG 17 H 0.13 0.33 -0.27 -0.55 8.46 8.09 1qkyA13 ARG 17 HA 0.07 0.24 0.23 -0.75 4.34 4.13 1qkyA13 ARG 17 HB2 0.23 -0.13 0.02 -0.04 1.90 1.98 1qkyA13 ARG 17 HB3 0.18 0.14 0.08 -0.04 1.80 2.16 1qkyA13 ARG 17 HG2 0.10 0.15 -0.30 -0.04 1.67 1.59 1qkyA13 ARG 17 HG3 0.16 -0.12 -0.09 -0.04 1.67 1.58 1qkyA13 ARG 17 HD2 0.11 -0.07 -0.10 -0.04 3.22 3.12 1qkyA13 ARG 17 HD3 0.10 0.03 -0.50 -0.04 3.22 2.81 1qkyA13 TYR 18 H 0.22 0.54 -0.23 -0.55 8.29 8.27 1qkyA13 TYR 18 HA 0.03 0.04 0.42 -0.75 4.56 4.30 1qkyA13 TYR 18 HB2 0.04 0.04 -0.03 -0.04 3.06 3.07 1qkyA13 TYR 18 HB3 0.03 -0.01 0.00 -0.04 2.98 2.96 1qkyA13 TYR 18 HD2 0.02 0.00 -0.08 -0.04 7.15 7.05 1qkyA13 TYR 18 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1qkyA13 ILE 19 H 0.12 0.60 -0.14 -0.55 8.25 8.28 1qkyA13 ILE 19 HA 0.02 0.06 0.55 -0.75 4.18 4.05 1qkyA13 ILE 19 HB 0.06 0.09 0.15 -0.04 1.89 2.15 1qkyA13 ILE 19 HG12 0.06 -0.06 -0.02 -0.04 1.49 1.43 1qkyA13 ILE 19 HG13 0.07 -0.01 0.01 -0.04 1.21 1.23 1qkyA13 ILE 19 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1qkyA13 ILE 19 HD13 0.19 -0.01 -0.09 -0.04 0.88 0.92 1qkyA13 THR 20 H 0.02 0.60 0.10 -0.55 8.28 8.45 1qkyA13 THR 20 HA -0.01 0.10 0.47 -0.75 4.39 4.19 1qkyA13 THR 20 HB 0.00 -0.04 0.04 -0.04 4.32 4.29 1qkyA13 THR 20 HG23 0.01 0.01 -0.26 -0.04 1.22 0.94 1qkyA13 GLY 21 H -0.02 0.30 -0.56 -0.55 8.43 7.60 1qkyA13 GLY 21 HA2 -0.02 0.01 0.43 -0.51 4.01 3.91 1qkyA13 GLY 21 HA3 -0.04 0.07 0.32 -0.51 4.01 3.85 1qkyA13 CYS 22 H 0.01 0.49 -0.18 -0.55 8.50 8.27 1qkyA13 CYS 22 HA 0.05 0.05 0.56 -0.75 4.58 4.49 1qkyA13 CYS 22 HB2 0.02 0.05 -0.07 -0.04 2.97 2.94 1qkyA13 CYS 22 HB3 0.04 -0.02 -0.10 -0.04 2.97 2.85 1qkyA13 PHE 23 H 0.16 0.13 0.07 -0.55 8.34 8.14 1qkyA13 PHE 23 HA -0.06 0.08 0.50 -0.75 4.62 4.38 1qkyA13 PHE 23 HB2 -0.07 0.05 0.08 -0.04 3.15 3.18 1qkyA13 PHE 23 HB3 -0.07 -0.01 0.21 -0.04 3.06 3.15 1qkyA13 PHE 23 HD2 -0.15 0.05 0.05 -0.04 7.28 7.18 1qkyA13 PHE 23 HE2 -0.61 -0.02 0.00 -0.04 7.38 6.72 1qkyA13 PHE 23 HZ -0.81 -0.03 -0.00 -0.04 7.32 6.43 1qkyA13 ASN 24 H -0.17 0.34 -0.16 -0.55 8.53 7.99 1qkyA13 ASN 24 HA -0.41 0.04 0.33 -0.75 4.76 3.97 1qkyA13 ASN 24 HB2 -0.07 0.05 -0.11 -0.04 2.88 2.72 1qkyA13 ASN 24 HB3 -0.00 0.27 0.11 -0.04 2.79 3.13 1qkyA13 ASN 24 HD21 0.01 0.11 -0.03 -0.04 7.03 7.08 1qkyA13 ASN 24 HD22 -0.15 -0.06 -0.03 -0.04 7.74 7.46 1qkyA13 SER 25 H -0.48 0.19 0.00 -0.55 8.46 7.62 1qkyA13 SER 25 HA 0.01 0.17 0.77 -0.75 4.49 4.68 1qkyA13 SER 25 HB2 0.16 -0.01 -0.08 -0.04 3.95 3.98 1qkyA13 SER 25 HB3 0.10 0.02 -0.20 -0.04 3.93 3.81 1qkyA13 ARG 26 H 0.10 0.78 0.23 -0.55 8.46 9.03 1qkyA13 ARG 26 HA 0.04 0.10 0.84 -0.75 4.34 4.56 1qkyA13 ARG 26 HB2 -0.05 0.01 -0.19 -0.04 1.90 1.62 1qkyA13 ARG 26 HB3 0.21 0.00 0.09 -0.04 1.80 2.05 1qkyA13 ARG 26 HG2 0.04 0.04 -0.23 -0.04 1.67 1.48 1qkyA13 ARG 26 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1qkyA13 ARG 26 HD2 -0.09 -0.02 -0.06 -0.04 3.22 3.01 1qkyA13 ARG 26 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 1qkyA13 CYS 27 H 0.04 0.15 0.08 -0.55 8.50 8.23 1qkyA13 CYS 27 HA 0.04 0.28 0.76 -0.75 4.58 4.90 1qkyA13 CYS 27 HB2 0.01 -0.05 0.15 -0.04 2.97 3.04 1qkyA13 CYS 27 HB3 0.01 -0.03 -0.06 -0.04 2.97 2.85 1qkyA13 ILE 28 H 0.03 0.94 0.27 -0.55 8.25 8.95 1qkyA13 ILE 28 HA 0.03 0.06 0.60 -0.75 4.18 4.11 1qkyA13 ILE 28 HB 0.07 0.06 -0.15 -0.04 1.89 1.83 1qkyA13 ILE 28 HG12 0.06 0.02 -0.03 -0.04 1.49 1.50 1qkyA13 ILE 28 HG13 0.03 0.01 -0.13 -0.04 1.21 1.08 1qkyA13 ILE 28 HG23 0.07 0.03 -0.04 -0.04 0.93 0.96 1qkyA13 ILE 28 HD13 0.03 -0.03 0.07 -0.04 0.88 0.90 1qkyA13 ASN 29 H 0.02 0.19 0.12 -0.55 8.53 8.30 1qkyA13 ASN 29 HA 0.01 0.06 0.35 -0.75 4.76 4.42 1qkyA13 ASN 29 HB2 0.01 -0.00 0.03 -0.04 2.88 2.88 1qkyA13 ASN 29 HB3 0.01 0.13 0.10 -0.04 2.79 2.99 1qkyA13 ASN 29 HD21 0.00 0.02 0.08 -0.04 7.03 7.09 1qkyA13 ASN 29 HD22 0.00 0.01 0.07 -0.04 7.74 7.78 1qkyA13 LYS 30 H 0.01 0.02 -0.40 -0.55 8.42 7.49 1qkyA13 LYS 30 HA 0.01 -0.02 0.18 -0.75 4.32 3.74 1qkyA13 LYS 30 HB2 0.00 -0.06 -0.15 -0.04 1.87 1.63 1qkyA13 LYS 30 HB3 0.00 0.16 0.11 -0.04 1.79 2.02 1qkyA13 LYS 30 HG2 0.00 -0.10 0.24 -0.04 1.46 1.56 1qkyA13 LYS 30 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.48 1qkyA13 LYS 30 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.61 1qkyA13 LYS 30 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1qkyA13 LYS 30 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1qkyA13 LYS 30 HE3 -0.00 0.02 0.06 -0.04 2.99 3.02 1qkyA13 SER 31 H 0.01 0.52 -0.59 -0.55 8.46 7.86 1qkyA13 SER 31 HA 0.01 0.07 0.62 -0.75 4.49 4.44 1qkyA13 SER 31 HB2 0.01 0.09 0.12 -0.04 3.95 4.12 1qkyA13 SER 31 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 1qkyA13 CYS 32 H 0.02 0.15 -0.01 -0.55 8.50 8.11 1qkyA13 CYS 32 HA 0.04 0.12 0.57 -0.75 4.58 4.56 1qkyA13 CYS 32 HB2 0.03 0.02 0.08 -0.04 2.97 3.06 1qkyA13 CYS 32 HB3 0.04 0.01 -0.11 -0.04 2.97 2.88 1qkyA13 LYS 33 H 0.07 0.83 0.30 -0.55 8.42 9.07 1qkyA13 LYS 33 HA -0.03 0.11 0.84 -0.75 4.32 4.49 1qkyA13 LYS 33 HB2 0.15 0.09 0.16 -0.04 1.87 2.23 1qkyA13 LYS 33 HB3 -0.10 -0.01 -0.05 -0.04 1.79 1.59 1qkyA13 LYS 33 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.27 1qkyA13 LYS 33 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1qkyA13 LYS 33 HD2 -0.13 0.03 0.03 -0.04 1.69 1.58 1qkyA13 LYS 33 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.51 1qkyA13 LYS 33 HE2 -0.28 -0.02 -0.04 -0.04 2.99 2.61 1qkyA13 LYS 33 HE3 -0.68 0.00 -0.10 -0.04 2.99 2.17 1qkyA13 CYS 34 H -0.03 0.26 -0.00 -0.55 8.50 8.17 1qkyA13 CYS 34 HA 0.05 0.16 0.84 -0.75 4.58 4.88 1qkyA13 CYS 34 HB2 -0.00 0.01 0.18 -0.04 2.97 3.11 1qkyA13 CYS 34 HB3 0.02 0.12 0.09 -0.04 2.97 3.15 1qkyA13 TYR 35 H 0.19 0.69 0.18 -0.55 8.29 8.80 1qkyA13 TYR 35 HA -0.02 -0.03 0.54 -0.75 4.56 4.30 1qkyA13 TYR 35 HB2 -0.05 0.03 0.10 -0.04 3.06 3.10 1qkyA13 TYR 35 HB3 -0.03 0.06 0.03 -0.04 2.98 2.99 1qkyA13 TYR 35 HD2 -0.02 0.08 -0.10 -0.04 7.15 7.07 1qkyA13 TYR 35 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 1qkyA13 GLY 36 H -0.04 0.10 0.20 -0.55 8.43 8.13 1qkyA13 GLY 36 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1qkyA13 GLY 36 HA3 0.01 0.09 0.35 -0.51 4.01 3.94 1qkyA13 CYS 37 H 0.01 0.21 0.16 -0.55 8.50 8.34 1qkyA13 CYS 37 HA 0.02 0.12 0.83 -0.75 4.58 4.80 1qkyA13 CYS 37 HB2 0.01 -0.02 -0.03 -0.04 2.97 2.89 1qkyA13 CYS 37 HB3 0.02 0.06 -0.07 -0.04 2.97 2.93 1qkyA13 THR 38 H 0.02 0.17 0.03 -0.55 8.28 7.95 1qkyA13 THR 38 HA 0.01 0.04 0.15 -0.75 4.39 3.84 1qkyA13 THR 38 HB 0.00 0.02 0.10 -0.04 4.32 4.41 1qkyA13 THR 38 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20