============================================================================= 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. TYR 13 0.840 3.033 6.195 3.741 -99.200 -91.000 TYR 35 0.840 -1.115 4.417 -6.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8mA9 ILE 1 HA -0.02 -0.11 0.24 -0.75 4.18 3.53 1n8mA9 ILE 1 HB -0.03 0.07 -0.02 -0.04 1.89 1.86 1n8mA9 ILE 1 HG12 -0.02 -0.02 0.05 -0.04 1.49 1.46 1n8mA9 ILE 1 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 1n8mA9 ILE 1 HG23 -0.03 -0.01 0.05 -0.04 0.93 0.90 1n8mA9 ILE 1 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.79 1n8mA9 GLU 2 H -0.01 0.06 0.09 -0.55 8.60 8.19 1n8mA9 GLU 2 HA -0.01 0.11 0.58 -0.75 4.29 4.22 1n8mA9 GLU 2 HB2 -0.01 -0.00 0.00 -0.04 2.09 2.04 1n8mA9 GLU 2 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 1n8mA9 GLU 2 HG2 -0.01 -0.02 0.11 -0.04 2.34 2.37 1n8mA9 GLU 2 HG3 -0.01 -0.03 -0.17 -0.04 2.34 2.08 1n8mA9 ALA 3 H -0.01 0.13 0.11 -0.55 8.40 8.08 1n8mA9 ALA 3 HA -0.02 0.15 0.54 -0.75 4.34 4.25 1n8mA9 ALA 3 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1n8mA9 ILE 4 H -0.02 0.41 0.17 -0.55 8.25 8.26 1n8mA9 ILE 4 HA -0.01 0.10 0.72 -0.75 4.18 4.23 1n8mA9 ILE 4 HB -0.02 -0.09 0.25 -0.04 1.89 1.99 1n8mA9 ILE 4 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.41 1n8mA9 ILE 4 HG13 -0.02 0.14 -0.04 -0.04 1.21 1.26 1n8mA9 ILE 4 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 1n8mA9 ILE 4 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 1n8mA9 ARG 5 H -0.01 0.20 0.18 -0.55 8.46 8.27 1n8mA9 ARG 5 HA -0.02 0.34 0.62 -0.75 4.34 4.53 1n8mA9 ARG 5 HB2 -0.01 -0.05 0.18 -0.04 1.90 1.98 1n8mA9 ARG 5 HB3 -0.01 0.00 -0.01 -0.04 1.80 1.74 1n8mA9 ARG 5 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 1n8mA9 ARG 5 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 1n8mA9 ARG 5 HD2 -0.01 -0.05 0.09 -0.04 3.22 3.21 1n8mA9 ARG 5 HD3 -0.01 0.29 0.10 -0.04 3.22 3.56 1n8mA9 CYS 6 H -0.02 0.36 0.14 -0.55 8.50 8.44 1n8mA9 CYS 6 HA -0.03 0.23 0.81 -0.75 4.58 4.84 1n8mA9 CYS 6 HB2 -0.05 -0.14 0.01 -0.04 2.97 2.75 1n8mA9 CYS 6 HB3 -0.04 0.11 -0.28 -0.04 2.97 2.72 1n8mA9 GLY 7 H -0.04 0.16 0.12 -0.55 8.43 8.13 1n8mA9 GLY 7 HA2 -0.02 0.25 0.78 -0.51 4.01 4.51 1n8mA9 GLY 7 HA3 -0.02 0.06 0.38 -0.51 4.01 3.92 1n8mA9 GLY 8 H -0.05 0.15 -0.04 -0.55 8.43 7.95 1n8mA9 GLY 8 HA2 -0.04 0.14 0.39 -0.51 4.01 3.98 1n8mA9 GLY 8 HA3 -0.06 0.14 0.44 -0.51 4.01 4.02 1n8mA9 SER 9 H -0.08 0.27 0.20 -0.55 8.46 8.30 1n8mA9 SER 9 HA -0.12 0.06 0.46 -0.75 4.49 4.14 1n8mA9 SER 9 HB2 -0.03 0.22 0.16 -0.04 3.95 4.26 1n8mA9 SER 9 HB3 -0.01 -0.02 0.22 -0.04 3.93 4.07 1n8mA9 ARG 10 H -0.27 0.11 -0.07 -0.55 8.46 7.68 1n8mA9 ARG 10 HA -1.55 0.15 0.42 -0.75 4.34 2.60 1n8mA9 ARG 10 HB2 -0.14 -0.00 0.02 -0.04 1.90 1.74 1n8mA9 ARG 10 HB3 -0.10 0.07 0.07 -0.04 1.80 1.79 1n8mA9 ARG 10 HG2 0.13 0.06 0.05 -0.04 1.67 1.86 1n8mA9 ARG 10 HG3 -0.09 -0.08 0.07 -0.04 1.67 1.53 1n8mA9 ARG 10 HD2 0.06 0.04 0.02 -0.04 3.22 3.30 1n8mA9 ARG 10 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 1n8mA9 ASP 11 H -0.22 0.15 -0.84 -0.55 8.40 6.93 1n8mA9 ASP 11 HA -0.08 0.16 0.48 -0.75 4.63 4.44 1n8mA9 ASP 11 HB2 -0.08 0.14 0.10 -0.04 2.71 2.83 1n8mA9 ASP 11 HB3 -0.05 0.09 0.11 -0.04 2.70 2.80 1n8mA9 CYS 12 H -0.25 0.31 -0.48 -0.55 8.50 7.52 1n8mA9 CYS 12 HA -0.02 0.17 0.59 -0.75 4.58 4.56 1n8mA9 CYS 12 HB2 -0.07 0.23 -0.06 -0.04 2.97 3.03 1n8mA9 CYS 12 HB3 0.01 -0.06 -0.10 -0.04 2.97 2.77 1n8mA9 TYR 13 H -0.17 0.12 -0.27 -0.55 8.29 7.42 1n8mA9 TYR 13 HA 0.02 0.17 0.38 -0.75 4.56 4.37 1n8mA9 TYR 13 HB2 0.01 0.04 0.16 -0.04 3.06 3.22 1n8mA9 TYR 13 HB3 0.01 -0.01 0.02 -0.04 2.98 2.97 1n8mA9 TYR 13 HD2 0.02 0.07 0.07 -0.04 7.15 7.27 1n8mA9 TYR 13 HE2 0.02 0.01 0.04 -0.04 6.85 6.88 1n8mA9 ARG 14 H 0.12 0.17 -0.15 -0.55 8.46 8.04 1n8mA9 ARG 14 HA 0.07 0.03 0.17 -0.75 4.34 3.86 1n8mA9 ARG 14 HB2 0.05 -0.01 0.08 -0.04 1.90 1.98 1n8mA9 ARG 14 HB3 0.03 0.08 0.03 -0.04 1.80 1.90 1n8mA9 ARG 14 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 1n8mA9 ARG 14 HG3 0.03 0.00 -0.02 -0.04 1.67 1.64 1n8mA9 ARG 14 HD2 0.02 0.01 -0.11 -0.04 3.22 3.09 1n8mA9 ARG 14 HD3 0.02 0.01 -0.52 -0.04 3.22 2.69 1n8mA9 PRO 15 HA 0.02 0.06 0.39 -0.51 4.44 4.39 1n8mA9 PRO 15 HB2 0.01 0.05 0.02 -0.04 2.28 2.31 1n8mA9 PRO 15 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 1n8mA9 PRO 15 HG2 0.02 0.09 0.02 -0.04 2.03 2.12 1n8mA9 PRO 15 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1n8mA9 PRO 15 HD2 0.04 -0.10 -0.49 -0.04 3.68 3.09 1n8mA9 PRO 15 HD3 0.02 0.12 0.01 -0.04 3.65 3.76 1n8mA9 CYS 16 H 0.04 0.51 -0.11 -0.55 8.50 8.40 1n8mA9 CYS 16 HA 0.02 -0.00 0.25 -0.75 4.58 4.10 1n8mA9 CYS 16 HB2 0.08 0.13 -0.01 -0.04 2.97 3.14 1n8mA9 CYS 16 HB3 0.04 -0.08 0.03 -0.04 2.97 2.91 1n8mA9 GLN 17 H 0.06 0.80 -0.19 -0.55 8.47 8.60 1n8mA9 GLN 17 HA 0.02 0.01 -0.04 -0.75 4.36 3.60 1n8mA9 GLN 17 HB2 0.05 0.03 -0.06 -0.04 2.15 2.13 1n8mA9 GLN 17 HB3 0.04 0.04 -0.09 -0.04 2.02 1.96 1n8mA9 GLN 17 HG2 -0.01 -0.11 -0.36 -0.04 2.40 1.88 1n8mA9 GLN 17 HG3 -0.01 -0.06 -0.14 -0.04 2.39 2.14 1n8mA9 GLN 17 HE21 -0.01 0.09 -0.08 -0.04 6.97 6.92 1n8mA9 GLN 17 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 1n8mA9 LYS 18 H 0.03 0.60 -0.16 -0.55 8.42 8.33 1n8mA9 LYS 18 HA 0.01 -0.00 0.30 -0.75 4.32 3.88 1n8mA9 LYS 18 HB2 0.02 0.16 0.16 -0.04 1.87 2.17 1n8mA9 LYS 18 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 1n8mA9 LYS 18 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1n8mA9 LYS 18 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 1n8mA9 LYS 18 HD2 0.01 0.06 -0.07 -0.04 1.69 1.64 1n8mA9 LYS 18 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.56 1n8mA9 LYS 18 HE2 0.01 0.09 -0.25 -0.04 2.99 2.80 1n8mA9 LYS 18 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.81 1n8mA9 ARG 19 H 0.02 0.47 -0.22 -0.55 8.46 8.17 1n8mA9 ARG 19 HA 0.01 0.03 0.35 -0.75 4.34 3.98 1n8mA9 ARG 19 HB2 0.01 -0.01 0.11 -0.04 1.90 1.96 1n8mA9 ARG 19 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 1n8mA9 ARG 19 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.57 1n8mA9 ARG 19 HG3 0.01 0.35 0.10 -0.04 1.67 2.09 1n8mA9 ARG 19 HD2 0.00 -0.07 -0.07 -0.04 3.22 3.04 1n8mA9 ARG 19 HD3 0.00 -0.04 -0.16 -0.04 3.22 2.98 1n8mA9 THR 20 H 0.01 0.57 -0.00 -0.55 8.28 8.32 1n8mA9 THR 20 HA 0.01 0.13 0.59 -0.75 4.39 4.36 1n8mA9 THR 20 HB 0.02 -0.12 0.07 -0.04 4.32 4.24 1n8mA9 THR 20 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1n8mA9 GLY 21 H 0.01 0.34 0.06 -0.55 8.43 8.30 1n8mA9 GLY 21 HA2 0.01 0.09 0.34 -0.51 4.01 3.93 1n8mA9 GLY 21 HA3 0.01 0.15 0.82 -0.51 4.01 4.47 1n8mA9 CYS 22 H 0.02 0.09 -0.00 -0.55 8.50 8.06 1n8mA9 CYS 22 HA -0.01 0.28 0.95 -0.75 4.58 5.05 1n8mA9 CYS 22 HB2 0.03 -0.24 -0.19 -0.04 2.97 2.52 1n8mA9 CYS 22 HB3 0.00 0.04 -0.06 -0.04 2.97 2.91 1n8mA9 PRO 23 HA 0.03 0.13 0.31 -0.51 4.44 4.40 1n8mA9 PRO 23 HB2 -0.42 -0.02 0.06 -0.04 2.28 1.86 1n8mA9 PRO 23 HB3 -0.12 0.04 0.05 -0.04 2.02 1.95 1n8mA9 PRO 23 HG2 -0.16 0.02 -0.03 -0.04 2.03 1.82 1n8mA9 PRO 23 HG3 -0.14 0.06 0.04 -0.04 2.03 1.96 1n8mA9 PRO 23 HD2 -0.04 0.11 0.17 -0.04 3.68 3.88 1n8mA9 PRO 23 HD3 -0.04 0.25 0.19 -0.04 3.65 4.00 1n8mA9 ASN 24 H 0.02 0.09 -0.53 -0.55 8.53 7.57 1n8mA9 ASN 24 HA 0.09 0.03 0.44 -0.75 4.76 4.56 1n8mA9 ASN 24 HB2 0.10 0.14 0.18 -0.04 2.88 3.26 1n8mA9 ASN 24 HB3 0.12 -0.03 0.02 -0.04 2.79 2.86 1n8mA9 ASN 24 HD21 0.03 0.57 0.13 -0.04 7.03 7.72 1n8mA9 ASN 24 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.65 1n8mA9 ALA 25 H 0.27 0.30 0.34 -0.55 8.40 8.77 1n8mA9 ALA 25 HA 0.19 0.16 0.71 -0.75 4.34 4.64 1n8mA9 ALA 25 HB3 0.12 0.00 -0.23 -0.04 1.41 1.26 1n8mA9 LYS 26 H 0.07 0.51 0.23 -0.55 8.42 8.68 1n8mA9 LYS 26 HA 0.09 0.13 1.00 -0.75 4.32 4.79 1n8mA9 LYS 26 HB2 0.27 0.07 0.10 -0.04 1.87 2.27 1n8mA9 LYS 26 HB3 0.12 -0.01 -0.03 -0.04 1.79 1.82 1n8mA9 LYS 26 HG2 0.14 0.02 -0.02 -0.04 1.46 1.55 1n8mA9 LYS 26 HG3 0.34 -0.03 -0.31 -0.04 1.46 1.41 1n8mA9 LYS 26 HD2 0.23 0.03 -0.04 -0.04 1.69 1.87 1n8mA9 LYS 26 HD3 0.10 -0.01 -0.03 -0.04 1.68 1.69 1n8mA9 LYS 26 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1n8mA9 LYS 26 HE3 -0.10 0.01 -0.06 -0.04 2.99 2.79 1n8mA9 CYS 27 H 0.01 0.12 0.01 -0.55 8.50 8.09 1n8mA9 CYS 27 HA -0.01 0.24 0.42 -0.75 4.58 4.48 1n8mA9 CYS 27 HB2 -0.04 0.13 -0.41 -0.04 2.97 2.60 1n8mA9 CYS 27 HB3 -0.02 -0.06 -0.04 -0.04 2.97 2.81 1n8mA9 ILE 28 H -0.00 0.66 0.12 -0.55 8.25 8.47 1n8mA9 ILE 28 HA 0.01 0.11 0.91 -0.75 4.18 4.46 1n8mA9 ILE 28 HB 0.04 -0.04 -0.07 -0.04 1.89 1.78 1n8mA9 ILE 28 HG12 0.03 0.03 -0.03 -0.04 1.49 1.49 1n8mA9 ILE 28 HG13 0.01 0.03 -0.12 -0.04 1.21 1.09 1n8mA9 ILE 28 HG23 -0.00 0.05 0.05 -0.04 0.93 0.98 1n8mA9 ILE 28 HD13 0.02 -0.02 0.05 -0.04 0.88 0.89 1n8mA9 ASN 29 H 0.00 0.18 0.15 -0.55 8.53 8.31 1n8mA9 ASN 29 HA -0.00 0.04 0.30 -0.75 4.76 4.35 1n8mA9 ASN 29 HB2 -0.01 0.24 0.04 -0.04 2.88 3.12 1n8mA9 ASN 29 HB3 -0.01 0.02 0.18 -0.04 2.79 2.94 1n8mA9 ASN 29 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1n8mA9 ASN 29 HD22 -0.00 0.02 0.03 -0.04 7.74 7.74 1n8mA9 LYS 30 H -0.01 0.05 -0.43 -0.55 8.42 7.48 1n8mA9 LYS 30 HA -0.01 -0.03 0.08 -0.75 4.32 3.61 1n8mA9 LYS 30 HB2 -0.01 -0.06 -0.13 -0.04 1.87 1.62 1n8mA9 LYS 30 HB3 -0.01 0.18 0.15 -0.04 1.79 2.08 1n8mA9 LYS 30 HG2 -0.01 -0.18 0.27 -0.04 1.46 1.49 1n8mA9 LYS 30 HG3 -0.01 0.07 0.12 -0.04 1.46 1.59 1n8mA9 LYS 30 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1n8mA9 LYS 30 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.68 1n8mA9 LYS 30 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1n8mA9 LYS 30 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1n8mA9 THR 31 H -0.01 0.33 -0.71 -0.55 8.28 7.34 1n8mA9 THR 31 HA -0.02 0.30 0.75 -0.75 4.39 4.66 1n8mA9 THR 31 HB -0.03 0.02 -0.10 -0.04 4.32 4.17 1n8mA9 THR 31 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.95 1n8mA9 CYS 32 H -0.03 0.66 0.18 -0.55 8.50 8.77 1n8mA9 CYS 32 HA -0.03 0.03 0.45 -0.75 4.58 4.28 1n8mA9 CYS 32 HB2 -0.02 -0.00 0.21 -0.04 2.97 3.11 1n8mA9 CYS 32 HB3 -0.02 -0.03 -0.03 -0.04 2.97 2.85 1n8mA9 LYS 33 H -0.06 0.72 0.44 -0.55 8.42 8.97 1n8mA9 LYS 33 HA -0.15 0.20 0.89 -0.75 4.32 4.51 1n8mA9 LYS 33 HB2 -0.11 0.08 0.17 -0.04 1.87 1.97 1n8mA9 LYS 33 HB3 -0.29 -0.15 0.29 -0.04 1.79 1.60 1n8mA9 LYS 33 HG2 -0.17 0.07 0.02 -0.04 1.46 1.34 1n8mA9 LYS 33 HG3 -0.15 -0.04 0.01 -0.04 1.46 1.24 1n8mA9 LYS 33 HD2 -1.26 -0.10 -0.13 -0.04 1.69 0.16 1n8mA9 LYS 33 HD3 -0.53 0.12 -0.40 -0.04 1.68 0.83 1n8mA9 LYS 33 HE2 -0.10 -0.04 -0.05 -0.04 2.99 2.76 1n8mA9 LYS 33 HE3 -0.21 0.01 -0.09 -0.04 2.99 2.66 1n8mA9 CYS 34 H -0.12 0.31 0.01 -0.55 8.50 8.15 1n8mA9 CYS 34 HA -0.04 0.01 0.60 -0.75 4.58 4.40 1n8mA9 CYS 34 HB2 -0.04 0.03 0.14 -0.04 2.97 3.06 1n8mA9 CYS 34 HB3 -0.00 0.03 0.06 -0.04 2.97 3.02 1n8mA9 TYR 35 H 0.09 0.46 0.41 -0.55 8.29 8.69 1n8mA9 TYR 35 HA 0.01 0.12 0.69 -0.75 4.56 4.63 1n8mA9 TYR 35 HB2 0.02 0.02 -0.01 -0.04 3.06 3.05 1n8mA9 TYR 35 HB3 0.01 -0.03 -0.04 -0.04 2.98 2.88 1n8mA9 TYR 35 HD2 0.02 -0.04 -0.13 -0.04 7.15 6.97 1n8mA9 TYR 35 HE2 0.02 -0.06 -0.04 -0.04 6.85 6.73 1n8mA9 GLY 36 H 0.12 0.50 0.15 -0.55 8.43 8.65 1n8mA9 GLY 36 HA2 0.05 0.12 0.30 -0.51 4.01 3.98 1n8mA9 GLY 36 HA3 0.05 0.01 0.44 -0.51 4.01 3.99 1n8mA9 CYS 37 H 0.03 0.15 0.13 -0.55 8.50 8.27 1n8mA9 CYS 37 HA 0.03 0.17 0.65 -0.75 4.58 4.68 1n8mA9 CYS 37 HB2 0.01 0.02 0.03 -0.04 2.97 3.00 1n8mA9 CYS 37 HB3 0.01 0.03 0.19 -0.04 2.97 3.16 1n8mA9 SER 38 H 0.06 0.47 -0.01 -0.55 8.46 8.43 1n8mA9 SER 38 HA 0.04 0.11 0.22 -0.75 4.49 4.10 1n8mA9 SER 38 HB2 0.04 -0.02 -0.10 -0.04 3.95 3.82 1n8mA9 SER 38 HB3 0.02 0.22 0.09 -0.04 3.93 4.22