============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 31 0.840 -3.781 19.463 5.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dl0A12 ALA 1 HA -0.00 -0.06 0.13 -0.75 4.34 3.66 1dl0A12 ALA 1 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 1dl0A12 ILE 2 H -0.00 0.06 0.08 -0.55 8.25 7.84 1dl0A12 ILE 2 HA -0.00 0.15 0.80 -0.75 4.18 4.38 1dl0A12 ILE 2 HB -0.00 -0.03 0.02 -0.04 1.89 1.84 1dl0A12 ILE 2 HG12 -0.00 0.14 -0.12 -0.04 1.49 1.47 1dl0A12 ILE 2 HG13 0.00 -0.06 0.13 -0.04 1.21 1.24 1dl0A12 ILE 2 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1dl0A12 ILE 2 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1dl0A12 CYS 3 H 0.00 0.13 0.12 -0.55 8.50 8.20 1dl0A12 CYS 3 HA -0.00 0.29 0.77 -0.75 4.58 4.88 1dl0A12 CYS 3 HB2 0.00 -0.14 -0.28 -0.04 2.97 2.51 1dl0A12 CYS 3 HB3 0.00 0.10 -0.25 -0.04 2.97 2.78 1dl0A12 THR 4 H -0.00 0.32 0.03 -0.55 8.28 8.08 1dl0A12 THR 4 HA 0.00 0.14 0.51 -0.75 4.39 4.28 1dl0A12 THR 4 HB 0.00 -0.24 0.02 -0.04 4.32 4.06 1dl0A12 THR 4 HG23 0.00 0.03 -0.27 -0.04 1.22 0.95 1dl0A12 GLY 5 H 0.01 -0.07 0.01 -0.55 8.43 7.83 1dl0A12 GLY 5 HA2 0.01 -0.09 0.30 -0.51 4.01 3.71 1dl0A12 GLY 5 HA3 0.01 0.32 0.75 -0.51 4.01 4.59 1dl0A12 ALA 6 H 0.01 0.11 0.04 -0.55 8.40 8.02 1dl0A12 ALA 6 HA 0.03 -0.06 0.12 -0.75 4.34 3.67 1dl0A12 ALA 6 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1dl0A12 ASP 7 H 0.03 0.07 0.02 -0.55 8.40 7.98 1dl0A12 ASP 7 HA 0.03 0.05 0.39 -0.75 4.63 4.34 1dl0A12 ASP 7 HB2 0.02 0.02 -0.43 -0.04 2.71 2.27 1dl0A12 ASP 7 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 1dl0A12 ARG 8 H 0.07 0.03 -0.42 -0.55 8.46 7.58 1dl0A12 ARG 8 HA 0.12 0.17 0.85 -0.75 4.34 4.72 1dl0A12 ARG 8 HB2 0.04 0.24 -0.25 -0.04 1.90 1.90 1dl0A12 ARG 8 HB3 0.04 -0.07 -0.20 -0.04 1.80 1.52 1dl0A12 ARG 8 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.59 1dl0A12 ARG 8 HG3 0.06 -0.01 0.11 -0.04 1.67 1.79 1dl0A12 ARG 8 HD2 0.03 0.04 -0.19 -0.04 3.22 3.06 1dl0A12 ARG 8 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 1dl0A12 PRO 9 HA -0.38 0.04 0.68 -0.51 4.44 4.26 1dl0A12 PRO 9 HB2 -0.21 0.13 0.08 -0.04 2.28 2.23 1dl0A12 PRO 9 HB3 -0.33 -0.03 0.11 -0.04 2.02 1.73 1dl0A12 PRO 9 HG2 -0.01 0.04 0.13 -0.04 2.03 2.16 1dl0A12 PRO 9 HG3 0.08 0.01 0.10 -0.04 2.03 2.18 1dl0A12 PRO 9 HD2 0.05 0.11 0.19 -0.04 3.68 3.99 1dl0A12 PRO 9 HD3 0.16 0.14 0.20 -0.04 3.65 4.11 1dl0A12 CYS 10 H -0.19 0.19 0.16 -0.55 8.50 8.11 1dl0A12 CYS 10 HA -0.04 -0.00 0.23 -0.75 4.58 4.01 1dl0A12 CYS 10 HB2 -0.10 -0.01 -0.08 -0.04 2.97 2.74 1dl0A12 CYS 10 HB3 -0.05 0.11 0.05 -0.04 2.97 3.04 1dl0A12 ALA 11 H -0.04 0.35 0.17 -0.55 8.40 8.34 1dl0A12 ALA 11 HA -0.05 0.18 0.82 -0.75 4.34 4.54 1dl0A12 ALA 11 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.29 1dl0A12 ALA 12 H -0.03 0.14 0.10 -0.55 8.40 8.07 1dl0A12 ALA 12 HA -0.02 0.08 0.33 -0.75 4.34 3.97 1dl0A12 ALA 12 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1dl0A12 CYS 13 H -0.01 0.03 -0.04 -0.55 8.50 7.94 1dl0A12 CYS 13 HA -0.01 0.03 0.35 -0.75 4.58 4.20 1dl0A12 CYS 13 HB2 -0.01 0.04 0.00 -0.04 2.97 2.96 1dl0A12 CYS 13 HB3 -0.01 -0.04 0.10 -0.04 2.97 2.98 1dl0A12 CYS 14 H -0.02 0.03 -0.66 -0.55 8.50 7.31 1dl0A12 CYS 14 HA -0.01 0.17 -0.21 -0.75 4.58 3.78 1dl0A12 CYS 14 HB2 -0.01 -0.12 -0.05 -0.04 2.97 2.75 1dl0A12 CYS 14 HB3 -0.01 0.16 -0.10 -0.04 2.97 2.99 1dl0A12 PRO 15 HA -0.01 0.07 0.57 -0.51 4.44 4.56 1dl0A12 PRO 15 HB2 -0.00 0.11 0.06 -0.04 2.28 2.41 1dl0A12 PRO 15 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 1dl0A12 PRO 15 HG2 -0.00 0.07 -0.03 -0.04 2.03 2.03 1dl0A12 PRO 15 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 1dl0A12 PRO 15 HD2 -0.00 0.14 0.12 -0.04 3.68 3.90 1dl0A12 PRO 15 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 1dl0A12 CYS 16 H -0.00 0.05 0.10 -0.55 8.50 8.10 1dl0A12 CYS 16 HA 0.00 -0.12 0.40 -0.75 4.58 4.12 1dl0A12 CYS 16 HB2 0.01 0.19 -0.34 -0.04 2.97 2.79 1dl0A12 CYS 16 HB3 0.01 -0.11 -0.24 -0.04 2.97 2.59 1dl0A12 CYS 17 H 0.01 -0.15 0.02 -0.55 8.50 7.83 1dl0A12 CYS 17 HA 0.00 0.13 0.27 -0.75 4.58 4.23 1dl0A12 CYS 17 HB2 0.01 -0.18 -0.02 -0.04 2.97 2.74 1dl0A12 CYS 17 HB3 0.00 0.15 0.04 -0.04 2.97 3.13 1dl0A12 PRO 18 HA 0.00 0.11 0.47 -0.51 4.44 4.51 1dl0A12 PRO 18 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 1dl0A12 PRO 18 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1dl0A12 PRO 18 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1dl0A12 PRO 18 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1dl0A12 PRO 18 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 1dl0A12 PRO 18 HD3 0.00 0.19 0.14 -0.04 3.65 3.94 1dl0A12 GLY 19 H 0.00 0.24 0.13 -0.55 8.43 8.26 1dl0A12 GLY 19 HA2 0.00 -0.01 0.31 -0.51 4.01 3.81 1dl0A12 GLY 19 HA3 0.00 0.15 0.76 -0.51 4.01 4.41 1dl0A12 THR 20 H 0.01 0.26 -0.64 -0.55 8.28 7.36 1dl0A12 THR 20 HA 0.01 -0.03 0.84 -0.75 4.39 4.46 1dl0A12 THR 20 HB 0.02 -0.12 -0.17 -0.04 4.32 4.00 1dl0A12 THR 20 HG23 0.01 -0.06 -0.12 -0.04 1.22 1.01 1dl0A12 SER 21 H 0.01 0.25 0.30 -0.55 8.46 8.47 1dl0A12 SER 21 HA 0.01 0.17 0.86 -0.75 4.49 4.78 1dl0A12 SER 21 HB2 0.01 0.03 -0.04 -0.04 3.95 3.91 1dl0A12 SER 21 HB3 0.01 0.04 0.07 -0.04 3.93 4.00 1dl0A12 CYS 22 H 0.01 0.17 0.19 -0.55 8.50 8.31 1dl0A12 CYS 22 HA 0.01 0.14 0.69 -0.75 4.58 4.67 1dl0A12 CYS 22 HB2 -0.00 -0.09 0.09 -0.04 2.97 2.92 1dl0A12 CYS 22 HB3 -0.00 0.03 0.12 -0.04 2.97 3.08 1dl0A12 LYS 23 H 0.03 0.46 0.21 -0.55 8.42 8.56 1dl0A12 LYS 23 HA 0.02 0.09 0.82 -0.75 4.32 4.49 1dl0A12 LYS 23 HB2 0.03 0.06 0.03 -0.04 1.87 1.95 1dl0A12 LYS 23 HB3 0.02 0.00 -0.15 -0.04 1.79 1.63 1dl0A12 LYS 23 HG2 0.05 0.23 0.29 -0.04 1.46 2.00 1dl0A12 LYS 23 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 1dl0A12 LYS 23 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1dl0A12 LYS 23 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 1dl0A12 LYS 23 HE2 0.04 0.14 0.18 -0.04 2.99 3.30 1dl0A12 LYS 23 HE3 0.02 -0.04 0.08 -0.04 2.99 3.02 1dl0A12 ALA 24 H 0.02 0.11 0.10 -0.55 8.40 8.08 1dl0A12 ALA 24 HA 0.03 -0.02 0.42 -0.75 4.34 4.02 1dl0A12 ALA 24 HB3 0.01 0.02 0.01 -0.04 1.41 1.42 1dl0A12 GLU 25 H 0.06 0.25 0.04 -0.55 8.60 8.40 1dl0A12 GLU 25 HA 0.04 0.23 0.86 -0.75 4.29 4.67 1dl0A12 GLU 25 HB2 0.15 0.27 0.12 -0.04 2.09 2.58 1dl0A12 GLU 25 HB3 0.06 -0.27 0.13 -0.04 1.99 1.87 1dl0A12 GLU 25 HG2 0.03 -0.07 0.09 -0.04 2.34 2.34 1dl0A12 GLU 25 HG3 0.06 0.19 -0.04 -0.04 2.34 2.50 1dl0A12 SER 26 H 0.03 0.18 0.16 -0.55 8.46 8.28 1dl0A12 SER 26 HA 0.02 0.15 0.47 -0.75 4.49 4.38 1dl0A12 SER 26 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 1dl0A12 SER 26 HB3 0.01 0.04 -0.02 -0.04 3.93 3.92 1dl0A12 ASN 27 H 0.04 0.04 -0.10 -0.55 8.53 7.96 1dl0A12 ASN 27 HA 0.03 0.09 0.36 -0.75 4.76 4.49 1dl0A12 ASN 27 HB2 0.06 0.04 0.07 -0.04 2.88 3.01 1dl0A12 ASN 27 HB3 0.03 0.02 0.10 -0.04 2.79 2.90 1dl0A12 ASN 27 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 1dl0A12 ASN 27 HD22 0.20 0.10 -0.04 -0.04 7.74 7.95 1dl0A12 GLY 28 H 0.04 0.16 -0.83 -0.55 8.43 7.26 1dl0A12 GLY 28 HA2 0.02 0.04 0.26 -0.51 4.01 3.83 1dl0A12 GLY 28 HA3 0.02 0.19 0.78 -0.51 4.01 4.49 1dl0A12 VAL 29 H 0.08 0.02 -0.37 -0.55 8.24 7.42 1dl0A12 VAL 29 HA -0.04 0.19 0.77 -0.75 4.13 4.30 1dl0A12 VAL 29 HB 0.24 -0.05 -0.05 -0.04 2.12 2.22 1dl0A12 VAL 29 HG13 -0.35 0.04 -0.01 -0.04 0.97 0.61 1dl0A12 VAL 29 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 1dl0A12 SER 30 H -0.17 0.19 0.14 -0.55 8.46 8.07 1dl0A12 SER 30 HA 0.05 0.19 0.94 -0.75 4.49 4.92 1dl0A12 SER 30 HB2 -0.09 -0.01 -0.04 -0.04 3.95 3.77 1dl0A12 SER 30 HB3 -0.02 0.02 -0.35 -0.04 3.93 3.54 1dl0A12 TYR 31 H 0.16 0.53 0.27 -0.55 8.29 8.70 1dl0A12 TYR 31 HA 0.00 -0.02 1.00 -0.75 4.56 4.79 1dl0A12 TYR 31 HB2 0.00 -0.01 -0.05 -0.04 3.06 2.96 1dl0A12 TYR 31 HB3 0.00 0.10 -0.11 -0.04 2.98 2.94 1dl0A12 TYR 31 HD2 0.00 0.01 -0.38 -0.04 7.15 6.74 1dl0A12 TYR 31 HE2 0.00 -0.02 -0.15 -0.04 6.85 6.64 1dl0A12 CYS 32 H 0.12 1.07 0.38 -0.55 8.50 9.52 1dl0A12 CYS 32 HA 0.04 0.35 0.86 -0.75 4.58 5.08 1dl0A12 CYS 32 HB2 0.04 0.12 0.01 -0.04 2.97 3.11 1dl0A12 CYS 32 HB3 0.03 -0.13 -0.12 -0.04 2.97 2.70 1dl0A12 ARG 33 H 0.03 0.42 0.32 -0.55 8.46 8.68 1dl0A12 ARG 33 HA 0.03 -0.07 0.81 -0.75 4.34 4.36 1dl0A12 ARG 33 HB2 0.03 0.06 -0.14 -0.04 1.90 1.82 1dl0A12 ARG 33 HB3 0.02 0.04 -0.07 -0.04 1.80 1.74 1dl0A12 ARG 33 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1dl0A12 ARG 33 HG3 0.01 -0.04 0.09 -0.04 1.67 1.69 1dl0A12 ARG 33 HD2 0.02 -0.06 0.20 -0.04 3.22 3.33 1dl0A12 ARG 33 HD3 0.05 0.08 -0.33 -0.04 3.22 2.97 1dl0A12 LYS 34 H 0.01 0.10 0.14 -0.55 8.42 8.11 1dl0A12 LYS 34 HA 0.01 0.01 0.39 -0.75 4.32 3.97 1dl0A12 LYS 34 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 1dl0A12 LYS 34 HB3 0.01 0.01 0.21 -0.04 1.79 1.98 1dl0A12 LYS 34 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1dl0A12 LYS 34 HG3 0.01 0.11 -0.21 -0.04 1.46 1.33 1dl0A12 LYS 34 HD2 0.01 -0.02 -0.34 -0.04 1.69 1.29 1dl0A12 LYS 34 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 1dl0A12 LYS 34 HE2 0.00 0.07 -0.09 -0.04 2.99 2.94 1dl0A12 LYS 34 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1dl0A12 ASP 35 H 0.01 0.24 0.66 -0.55 8.40 8.77 1dl0A12 ASP 35 HA 0.01 0.04 0.53 -0.75 4.63 4.46 1dl0A12 ASP 35 HB2 0.01 0.01 -0.21 -0.04 2.71 2.49 1dl0A12 ASP 35 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.56 1dl0A12 GLU 36 H 0.00 0.14 0.03 -0.55 8.60 8.23 1dl0A12 GLU 36 HA 0.00 0.19 0.83 -0.75 4.29 4.56 1dl0A12 GLU 36 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1dl0A12 GLU 36 HB3 0.00 0.01 0.08 -0.04 1.99 2.05 1dl0A12 GLU 36 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 1dl0A12 GLU 36 HG3 0.00 0.13 -0.34 -0.04 2.34 2.10 1dl0A12 PRO 37 HA 0.00 0.14 0.37 -0.51 4.44 4.44 1dl0A12 PRO 37 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 1dl0A12 PRO 37 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 1dl0A12 PRO 37 HG2 0.01 0.05 0.02 -0.04 2.03 2.06 1dl0A12 PRO 37 HG3 0.01 0.04 -0.06 -0.04 2.03 1.98 1dl0A12 PRO 37 HD2 0.01 0.12 0.06 -0.04 3.68 3.83 1dl0A12 PRO 37 HD3 0.01 0.18 -0.28 -0.04 3.65 3.51