============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 2 0.900 26.583 27.206 11.123 -99.200 -91.000 TYR 3 0.840 20.115 24.150 7.795 -99.200 -91.000 TYR 14 0.840 36.331 25.659 17.411 -99.200 -91.000 PHE 20 1.000 21.405 27.639 33.365 -99.200 -91.000 TYR 28 0.840 31.800 26.138 13.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlgB1 ASP 1 HA 0.00 -0.06 0.22 -0.75 4.63 4.04 2nlgB1 ASP 1 HB2 0.08 -0.14 0.16 -0.04 2.71 2.76 2nlgB1 ASP 1 HB3 0.04 0.09 0.09 -0.04 2.70 2.87 2nlgB1 HIS 2 H 0.13 0.02 0.18 -0.55 8.41 8.20 2nlgB1 HIS 2 HA -0.12 0.12 0.43 -0.75 4.63 4.31 2nlgB1 HIS 2 HB2 0.02 -0.06 0.17 -0.04 3.26 3.35 2nlgB1 HIS 2 HB3 0.11 -0.03 0.18 -0.04 3.20 3.41 2nlgB1 HIS 2 HD2 0.08 0.00 0.04 -0.04 6.97 7.05 2nlgB1 HIS 2 HE1 0.06 0.05 -0.05 -0.04 7.75 7.77 2nlgB1 TYR 3 H 0.23 0.04 -0.13 -0.55 8.29 7.88 2nlgB1 TYR 3 HA -0.06 0.09 0.31 -0.75 4.56 4.15 2nlgB1 TYR 3 HB2 0.07 -0.01 0.09 -0.04 3.06 3.17 2nlgB1 TYR 3 HB3 0.01 -0.02 0.08 -0.04 2.98 3.01 2nlgB1 TYR 3 HD2 0.02 -0.01 -0.15 -0.04 7.15 6.97 2nlgB1 TYR 3 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 2nlgB1 ASN 4 H 0.13 0.10 -0.21 -0.55 8.53 8.00 2nlgB1 ASN 4 HA 0.00 0.04 0.31 -0.75 4.76 4.37 2nlgB1 ASN 4 HB2 0.03 0.18 0.09 -0.04 2.88 3.14 2nlgB1 ASN 4 HB3 0.01 0.03 0.01 -0.04 2.79 2.81 2nlgB1 ASN 4 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 2nlgB1 ASN 4 HD22 0.04 0.10 0.03 -0.04 7.74 7.86 2nlgB1 CYS 5 H -0.10 0.43 -0.30 -0.55 8.50 7.99 2nlgB1 CYS 5 HA -0.09 0.07 0.26 -0.75 4.58 4.06 2nlgB1 CYS 5 HB2 -0.11 0.18 -0.06 -0.04 2.97 2.94 2nlgB1 CYS 5 HB3 -0.19 -0.09 0.04 -0.04 2.97 2.69 2nlgB1 VAL 6 H -0.34 0.56 0.05 -0.55 8.24 7.96 2nlgB1 VAL 6 HA -0.15 0.30 0.45 -0.75 4.13 3.98 2nlgB1 VAL 6 HB -0.49 0.01 0.11 -0.04 2.12 1.71 2nlgB1 VAL 6 HG13 -0.09 0.01 -0.03 -0.04 0.97 0.82 2nlgB1 VAL 6 HG23 -0.21 0.01 0.05 -0.04 0.95 0.76 2nlgB1 SER 7 H -0.35 0.48 -0.11 -0.55 8.46 7.94 2nlgB1 SER 7 HA -0.21 0.01 0.41 -0.75 4.49 3.95 2nlgB1 SER 7 HB2 -0.30 -0.07 0.09 -0.04 3.95 3.64 2nlgB1 SER 7 HB3 -0.69 -0.05 0.13 -0.04 3.93 3.27 2nlgB1 SER 8 H -0.14 0.33 -0.55 -0.55 8.46 7.56 2nlgB1 SER 8 HA -0.06 0.09 0.74 -0.75 4.49 4.50 2nlgB1 SER 8 HB2 -0.04 -0.09 0.15 -0.04 3.95 3.92 2nlgB1 SER 8 HB3 -0.06 0.03 0.09 -0.04 3.93 3.95 2nlgB1 GLY 9 H -0.09 0.45 -0.26 -0.55 8.43 7.98 2nlgB1 GLY 9 HA2 -0.05 0.01 0.33 -0.51 4.01 3.79 2nlgB1 GLY 9 HA3 -0.04 0.05 0.66 -0.51 4.01 4.17 2nlgB1 GLY 10 H -0.07 0.34 -0.08 -0.55 8.43 8.07 2nlgB1 GLY 10 HA2 -0.03 0.16 0.65 -0.51 4.01 4.27 2nlgB1 GLY 10 HA3 -0.06 -0.06 0.13 -0.51 4.01 3.51 2nlgB1 GLN 11 H -0.03 0.61 0.27 -0.55 8.47 8.78 2nlgB1 GLN 11 HA -0.03 0.15 0.82 -0.75 4.36 4.54 2nlgB1 GLN 11 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 2nlgB1 GLN 11 HB3 0.01 -0.00 -0.17 -0.04 2.02 1.82 2nlgB1 GLN 11 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 2nlgB1 GLN 11 HG3 0.00 0.09 -0.11 -0.04 2.39 2.33 2nlgB1 GLN 11 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 2nlgB1 GLN 11 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 2nlgB1 CYS 12 H -0.04 0.16 0.05 -0.55 8.50 8.12 2nlgB1 CYS 12 HA -0.21 0.33 0.70 -0.75 4.58 4.64 2nlgB1 CYS 12 HB2 -0.16 -0.00 0.15 -0.04 2.97 2.91 2nlgB1 CYS 12 HB3 -0.87 -0.04 -0.08 -0.04 2.97 1.93 2nlgB1 LEU 13 H -0.12 0.76 0.24 -0.55 8.37 8.70 2nlgB1 LEU 13 HA 0.06 0.13 0.96 -0.75 4.35 4.75 2nlgB1 LEU 13 HB2 -0.01 0.10 -0.06 -0.04 1.64 1.63 2nlgB1 LEU 13 HB3 0.05 -0.13 -0.00 -0.04 1.64 1.51 2nlgB1 LEU 13 HG -0.01 -0.02 -0.48 -0.04 1.64 1.09 2nlgB1 LEU 13 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2nlgB1 LEU 13 HD23 0.05 0.04 -0.13 -0.04 0.89 0.81 2nlgB1 TYR 14 H 0.29 0.13 0.15 -0.55 8.29 8.31 2nlgB1 TYR 14 HA 0.04 0.21 0.86 -0.75 4.56 4.92 2nlgB1 TYR 14 HB2 0.04 -0.05 0.07 -0.04 3.06 3.09 2nlgB1 TYR 14 HB3 0.04 0.04 0.10 -0.04 2.98 3.12 2nlgB1 TYR 14 HD2 0.08 0.05 0.02 -0.04 7.15 7.26 2nlgB1 TYR 14 HE2 0.10 0.00 -0.07 -0.04 6.85 6.84 2nlgB1 SER 15 H 0.12 -0.06 -0.08 -0.55 8.46 7.89 2nlgB1 SER 15 HA 0.06 0.10 0.65 -0.75 4.49 4.55 2nlgB1 SER 15 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 2nlgB1 SER 15 HB3 0.06 -0.07 0.07 -0.04 3.93 3.95 2nlgB1 ALA 16 H 0.02 0.06 0.07 -0.55 8.40 8.01 2nlgB1 ALA 16 HA 0.01 0.06 0.56 -0.75 4.34 4.21 2nlgB1 ALA 16 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2nlgB1 CYS 17 H -0.01 0.04 0.04 -0.55 8.50 8.03 2nlgB1 CYS 17 HA -0.00 0.10 0.29 -0.75 4.58 4.21 2nlgB1 CYS 17 HB2 -0.01 -0.04 -0.00 -0.04 2.97 2.88 2nlgB1 CYS 17 HB3 -0.01 0.09 -0.30 -0.04 2.97 2.72 2nlgB1 PRO 18 HA -0.03 0.06 0.44 -0.51 4.44 4.41 2nlgB1 PRO 18 HB2 0.01 0.07 0.05 -0.04 2.28 2.37 2nlgB1 PRO 18 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 2nlgB1 PRO 18 HG2 0.03 0.09 -0.07 -0.04 2.03 2.04 2nlgB1 PRO 18 HG3 0.03 0.01 0.00 -0.04 2.03 2.03 2nlgB1 PRO 18 HD2 0.01 0.01 0.07 -0.04 3.68 3.72 2nlgB1 PRO 18 HD3 0.01 0.20 0.11 -0.04 3.65 3.92 2nlgB1 ILE 19 H -0.09 0.05 0.12 -0.55 8.25 7.78 2nlgB1 ILE 19 HA -0.23 0.05 0.43 -0.75 4.18 3.68 2nlgB1 ILE 19 HB -0.39 0.00 0.09 -0.04 1.89 1.55 2nlgB1 ILE 19 HG12 -0.14 -0.03 0.11 -0.04 1.49 1.39 2nlgB1 ILE 19 HG13 -0.21 0.01 0.05 -0.04 1.21 1.02 2nlgB1 ILE 19 HG23 -1.27 0.01 -0.04 -0.04 0.93 -0.42 2nlgB1 ILE 19 HD13 -0.15 0.02 0.02 -0.04 0.88 0.72 2nlgB1 PHE 20 H -0.29 0.10 0.16 -0.55 8.34 7.75 2nlgB1 PHE 20 HA -0.00 -0.03 0.32 -0.75 4.62 4.15 2nlgB1 PHE 20 HB2 -0.00 0.18 0.18 -0.04 3.15 3.46 2nlgB1 PHE 20 HB3 -0.01 -0.01 0.16 -0.04 3.06 3.17 2nlgB1 PHE 20 HD2 -0.00 0.08 -0.07 -0.04 7.28 7.25 2nlgB1 PHE 20 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2nlgB1 PHE 20 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 2nlgB1 THR 21 H 0.01 0.37 -0.27 -0.55 8.28 7.84 2nlgB1 THR 21 HA 0.04 0.21 0.88 -0.75 4.39 4.77 2nlgB1 THR 21 HB 0.02 -0.22 -0.16 -0.04 4.32 3.91 2nlgB1 THR 21 HG23 0.07 0.09 -0.32 -0.04 1.22 1.01 2nlgB1 GLU 22 H 0.00 0.04 0.21 -0.55 8.60 8.31 2nlgB1 GLU 22 HA -0.01 0.16 0.69 -0.75 4.29 4.38 2nlgB1 GLU 22 HB2 0.00 -0.01 -0.02 -0.04 2.09 2.02 2nlgB1 GLU 22 HB3 -0.01 0.05 0.09 -0.04 1.99 2.08 2nlgB1 GLU 22 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 2nlgB1 GLU 22 HG3 -0.00 0.12 -0.42 -0.04 2.34 2.00 2nlgB1 ILE 23 H -0.01 0.10 0.16 -0.55 8.25 7.96 2nlgB1 ILE 23 HA -0.02 0.27 0.54 -0.75 4.18 4.22 2nlgB1 ILE 23 HB -0.01 -0.03 0.16 -0.04 1.89 1.97 2nlgB1 ILE 23 HG12 -0.02 0.04 0.02 -0.04 1.49 1.49 2nlgB1 ILE 23 HG13 -0.01 -0.08 0.13 -0.04 1.21 1.20 2nlgB1 ILE 23 HG23 -0.02 -0.04 0.09 -0.04 0.93 0.92 2nlgB1 ILE 23 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 2nlgB1 GLN 24 H -0.03 0.74 0.20 -0.55 8.47 8.84 2nlgB1 GLN 24 HA -0.02 0.08 0.58 -0.75 4.36 4.25 2nlgB1 GLN 24 HB2 -0.03 -0.01 0.08 -0.04 2.15 2.15 2nlgB1 GLN 24 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2nlgB1 GLN 24 HG2 -0.01 0.20 -0.29 -0.04 2.40 2.25 2nlgB1 GLN 24 HG3 -0.02 -0.04 -0.19 -0.04 2.39 2.10 2nlgB1 GLN 24 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2nlgB1 GLN 24 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 2nlgB1 GLY 25 H -0.02 0.09 0.04 -0.55 8.43 8.00 2nlgB1 GLY 25 HA2 -0.02 0.00 0.31 -0.51 4.01 3.80 2nlgB1 GLY 25 HA3 -0.03 0.23 0.67 -0.51 4.01 4.37 2nlgB1 THR 26 H -0.04 0.25 0.22 -0.55 8.28 8.16 2nlgB1 THR 26 HA -0.09 0.15 0.97 -0.75 4.39 4.66 2nlgB1 THR 26 HB -0.06 0.13 0.13 -0.04 4.32 4.48 2nlgB1 THR 26 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 2nlgB1 CYS 27 H -0.18 0.68 0.01 -0.55 8.50 8.46 2nlgB1 CYS 27 HA -0.11 0.02 0.45 -0.75 4.58 4.18 2nlgB1 CYS 27 HB2 -0.87 0.04 -0.20 -0.04 2.97 1.89 2nlgB1 CYS 27 HB3 -0.64 -0.13 0.05 -0.04 2.97 2.20 2nlgB1 TYR 28 H 0.09 0.07 0.13 -0.55 8.29 8.02 2nlgB1 TYR 28 HA -0.00 0.06 0.35 -0.75 4.56 4.22 2nlgB1 TYR 28 HB2 -0.13 0.09 -0.17 -0.04 3.06 2.80 2nlgB1 TYR 28 HB3 0.01 0.09 0.07 -0.04 2.98 3.11 2nlgB1 TYR 28 HD2 -0.21 -0.00 -0.05 -0.04 7.15 6.84 2nlgB1 TYR 28 HE2 -0.08 0.06 -0.03 -0.04 6.85 6.76 2nlgB1 ARG 29 H 0.10 0.03 0.03 -0.55 8.46 8.06 2nlgB1 ARG 29 HA 0.05 0.03 0.29 -0.75 4.34 3.95 2nlgB1 ARG 29 HB2 0.07 0.16 0.03 -0.04 1.90 2.11 2nlgB1 ARG 29 HB3 0.04 0.05 0.16 -0.04 1.80 2.01 2nlgB1 ARG 29 HG2 0.07 -0.11 -0.17 -0.04 1.67 1.42 2nlgB1 ARG 29 HG3 0.04 0.06 -0.03 -0.04 1.67 1.70 2nlgB1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.31 2nlgB1 ARG 29 HD3 0.05 -0.09 0.07 -0.04 3.22 3.21 2nlgB1 GLY 30 H 0.02 -0.06 -0.57 -0.55 8.43 7.27 2nlgB1 GLY 30 HA2 -0.01 -0.04 0.22 -0.51 4.01 3.67 2nlgB1 GLY 30 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 2nlgB1 LYS 31 H 0.05 0.43 -0.41 -0.55 8.42 7.94 2nlgB1 LYS 31 HA 0.06 0.09 0.53 -0.75 4.32 4.23 2nlgB1 LYS 31 HB2 0.16 0.04 0.09 -0.04 1.87 2.12 2nlgB1 LYS 31 HB3 0.30 -0.07 0.05 -0.04 1.79 2.03 2nlgB1 LYS 31 HG2 0.09 0.13 0.02 -0.04 1.46 1.66 2nlgB1 LYS 31 HG3 0.15 -0.08 0.03 -0.04 1.46 1.53 2nlgB1 LYS 31 HD2 0.13 -0.04 0.04 -0.04 1.69 1.78 2nlgB1 LYS 31 HD3 0.08 0.04 -0.01 -0.04 1.68 1.75 2nlgB1 LYS 31 HE2 0.06 -0.03 0.01 -0.04 2.99 2.98 2nlgB1 LYS 31 HE3 0.05 0.00 0.00 -0.04 2.99 3.01 2nlgB1 ALA 32 H -0.14 0.42 -0.07 -0.55 8.40 8.07 2nlgB1 ALA 32 HA -0.31 0.28 0.83 -0.75 4.34 4.39 2nlgB1 ALA 32 HB3 -0.59 -0.06 -0.29 -0.04 1.41 0.43 2nlgB1 LYS 33 H -0.13 0.85 0.32 -0.55 8.42 8.91 2nlgB1 LYS 33 HA -0.08 0.16 0.87 -0.75 4.32 4.51 2nlgB1 LYS 33 HB2 -0.05 0.04 0.01 -0.04 1.87 1.83 2nlgB1 LYS 33 HB3 -0.05 -0.02 -0.03 -0.04 1.79 1.66 2nlgB1 LYS 33 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 2nlgB1 LYS 33 HG3 -0.03 0.07 -0.06 -0.04 1.46 1.39 2nlgB1 LYS 33 HD2 -0.01 0.24 -0.03 -0.04 1.69 1.86 2nlgB1 LYS 33 HD3 -0.02 -0.11 -0.02 -0.04 1.68 1.49 2nlgB1 LYS 33 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2nlgB1 LYS 33 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92 2nlgB1 CYS 34 H -0.08 0.71 -0.01 -0.55 8.50 8.58 2nlgB1 CYS 34 HA -0.11 0.23 0.79 -0.75 4.58 4.74 2nlgB1 CYS 34 HB2 -0.10 -0.01 -0.35 -0.04 2.97 2.48 2nlgB1 CYS 34 HB3 -0.06 0.05 -0.40 -0.04 2.97 2.51 2nlgB1 CYS 35 H -0.05 0.73 0.18 -0.55 8.50 8.81 2nlgB1 CYS 35 HA -0.02 0.23 0.76 -0.75 4.58 4.80 2nlgB1 CYS 35 HB2 -0.01 0.02 0.04 -0.04 2.97 2.97 2nlgB1 CYS 35 HB3 -0.01 -0.01 -0.14 -0.04 2.97 2.78 2nlgB1 LYS 36 H -0.01 0.48 0.16 -0.55 8.42 8.49 2nlgB1 LYS 36 HA -0.00 0.22 0.51 -0.75 4.32 4.29 2nlgB1 LYS 36 HB2 -0.03 -0.04 -0.27 -0.04 1.87 1.50 2nlgB1 LYS 36 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.71 2nlgB1 LYS 36 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2nlgB1 LYS 36 HG3 -0.02 0.14 -0.27 -0.04 1.46 1.26 2nlgB1 LYS 36 HD2 -0.04 0.03 -0.28 -0.04 1.69 1.37 2nlgB1 LYS 36 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.48 2nlgB1 LYS 36 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.86 2nlgB1 LYS 36 HE3 -0.02 0.23 0.07 -0.04 2.99 3.22