============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 14 0.840 11.952 -6.185 -4.495 -99.200 -91.000 TYR 16 0.840 -0.753 -8.674 0.304 -99.200 -91.000 TYR 17 0.840 4.356 -2.482 3.727 -99.200 -91.000 HIS 29 0.900 -10.935 0.765 -5.739 -99.200 -91.000 PHE 36 1.000 12.333 1.891 -6.356 -99.200 -91.000 PHE 37 1.000 11.818 1.266 -1.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ne5A8 ASP 1 HA 0.00 -0.14 0.19 -0.75 4.63 3.93 1ne5A8 ASP 1 HB2 0.00 0.01 0.07 -0.04 2.71 2.74 1ne5A8 ASP 1 HB3 0.00 0.01 -0.06 -0.04 2.70 2.61 1ne5A8 ARG 2 H 0.01 0.04 0.03 -0.55 8.46 7.99 1ne5A8 ARG 2 HA 0.01 -0.12 0.36 -0.75 4.34 3.83 1ne5A8 ARG 2 HB2 0.01 0.20 0.14 -0.04 1.90 2.21 1ne5A8 ARG 2 HB3 0.01 -0.05 0.01 -0.04 1.80 1.72 1ne5A8 ARG 2 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.57 1ne5A8 ARG 2 HG3 0.01 -0.11 -0.43 -0.04 1.67 1.10 1ne5A8 ARG 2 HD2 0.01 0.00 -0.10 -0.04 3.22 3.09 1ne5A8 ARG 2 HD3 0.01 0.05 -0.06 -0.04 3.22 3.18 1ne5A8 ASP 3 H 0.01 -0.01 0.03 -0.55 8.40 7.88 1ne5A8 ASP 3 HA 0.01 0.26 0.49 -0.75 4.63 4.64 1ne5A8 ASP 3 HB2 0.01 0.09 0.01 -0.04 2.71 2.77 1ne5A8 ASP 3 HB3 0.02 -0.20 0.15 -0.04 2.70 2.63 1ne5A8 SER 4 H 0.02 0.04 0.05 -0.55 8.46 8.03 1ne5A8 SER 4 HA 0.02 -0.05 0.38 -0.75 4.49 4.09 1ne5A8 SER 4 HB2 0.01 0.33 -0.25 -0.04 3.95 4.00 1ne5A8 SER 4 HB3 0.02 -0.09 0.10 -0.04 3.93 3.92 1ne5A8 CYS 5 H 0.02 0.11 0.01 -0.55 8.50 8.10 1ne5A8 CYS 5 HA 0.02 0.10 0.33 -0.75 4.58 4.28 1ne5A8 CYS 5 HB2 0.02 -0.02 0.04 -0.04 2.97 2.97 1ne5A8 CYS 5 HB3 0.02 0.05 -0.09 -0.04 2.97 2.91 1ne5A8 VAL 6 H 0.02 -0.06 -0.47 -0.55 8.24 7.19 1ne5A8 VAL 6 HA 0.02 -0.02 0.55 -0.75 4.13 3.93 1ne5A8 VAL 6 HB 0.02 -0.06 0.17 -0.04 2.12 2.21 1ne5A8 VAL 6 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 1ne5A8 VAL 6 HG23 0.02 -0.08 -0.00 -0.04 0.95 0.85 1ne5A8 ASP 7 H 0.02 0.26 -0.23 -0.55 8.40 7.89 1ne5A8 ASP 7 HA 0.01 0.21 0.83 -0.75 4.63 4.92 1ne5A8 ASP 7 HB2 0.01 -0.11 0.01 -0.04 2.71 2.59 1ne5A8 ASP 7 HB3 0.01 0.08 0.13 -0.04 2.70 2.88 1ne5A8 LYS 8 H 0.01 0.38 -0.50 -0.55 8.42 7.76 1ne5A8 LYS 8 HA 0.01 0.18 0.93 -0.75 4.32 4.68 1ne5A8 LYS 8 HB2 0.01 0.27 -0.13 -0.04 1.87 1.97 1ne5A8 LYS 8 HB3 0.01 -0.19 0.08 -0.04 1.79 1.65 1ne5A8 LYS 8 HG2 0.01 -0.11 -0.08 -0.04 1.46 1.23 1ne5A8 LYS 8 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1ne5A8 LYS 8 HD2 0.01 0.25 -0.05 -0.04 1.69 1.85 1ne5A8 LYS 8 HD3 0.00 -0.07 0.00 -0.04 1.68 1.58 1ne5A8 LYS 8 HE2 0.00 -0.11 0.06 -0.04 2.99 2.90 1ne5A8 LYS 8 HE3 0.01 0.13 -0.06 -0.04 2.99 3.02 1ne5A8 SER 9 H 0.02 0.20 0.25 -0.55 8.46 8.38 1ne5A8 SER 9 HA 0.02 0.08 0.72 -0.75 4.49 4.56 1ne5A8 SER 9 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 1ne5A8 SER 9 HB3 0.04 0.02 0.03 -0.04 3.93 3.98 1ne5A8 ARG 10 H 0.04 0.01 0.11 -0.55 8.46 8.07 1ne5A8 ARG 10 HA -0.01 0.27 0.47 -0.75 4.34 4.31 1ne5A8 ARG 10 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 1ne5A8 ARG 10 HB3 0.01 -0.05 0.07 -0.04 1.80 1.78 1ne5A8 ARG 10 HG2 -0.13 0.02 0.18 -0.04 1.67 1.70 1ne5A8 ARG 10 HG3 -0.09 0.07 0.05 -0.04 1.67 1.65 1ne5A8 ARG 10 HD2 -0.09 -0.02 0.03 -0.04 3.22 3.11 1ne5A8 ARG 10 HD3 -0.14 -0.01 0.06 -0.04 3.22 3.09 1ne5A8 CYS 11 H -0.08 0.31 0.18 -0.55 8.50 8.36 1ne5A8 CYS 11 HA -0.43 -0.04 0.29 -0.75 4.58 3.64 1ne5A8 CYS 11 HB2 0.01 0.29 -0.66 -0.04 2.97 2.57 1ne5A8 CYS 11 HB3 -0.04 -0.02 -0.33 -0.04 2.97 2.54 1ne5A8 ALA 12 H -0.65 0.03 -0.02 -0.55 8.40 7.22 1ne5A8 ALA 12 HA -0.15 0.24 0.63 -0.75 4.34 4.30 1ne5A8 ALA 12 HB3 -0.23 0.00 0.06 -0.04 1.41 1.20 1ne5A8 LYS 13 H -0.08 0.17 0.13 -0.55 8.42 8.09 1ne5A8 LYS 13 HA -0.69 0.11 0.40 -0.75 4.32 3.38 1ne5A8 LYS 13 HB2 -0.25 0.00 0.18 -0.04 1.87 1.76 1ne5A8 LYS 13 HB3 -1.19 0.05 0.06 -0.04 1.79 0.68 1ne5A8 LYS 13 HG2 -1.30 0.02 0.00 -0.04 1.46 0.14 1ne5A8 LYS 13 HG3 -0.54 0.02 0.09 -0.04 1.46 0.99 1ne5A8 LYS 13 HD2 -0.12 0.01 0.03 -0.04 1.69 1.57 1ne5A8 LYS 13 HD3 -0.06 0.03 0.02 -0.04 1.68 1.63 1ne5A8 LYS 13 HE2 0.19 0.01 0.02 -0.04 2.99 3.17 1ne5A8 LYS 13 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 1ne5A8 TYR 14 H -0.07 0.14 -0.13 -0.55 8.29 7.69 1ne5A8 TYR 14 HA -0.04 0.04 0.13 -0.75 4.56 3.94 1ne5A8 TYR 14 HB2 -0.01 0.04 0.02 -0.04 3.06 3.07 1ne5A8 TYR 14 HB3 -0.03 0.02 0.31 -0.04 2.98 3.24 1ne5A8 TYR 14 HD2 -0.02 0.02 -0.00 -0.04 7.15 7.11 1ne5A8 TYR 14 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 1ne5A8 GLY 15 H 0.13 0.56 0.26 -0.55 8.43 8.83 1ne5A8 GLY 15 HA2 0.10 0.08 0.36 -0.51 4.01 4.04 1ne5A8 GLY 15 HA3 0.15 0.18 1.04 -0.51 4.01 4.87 1ne5A8 TYR 16 H 0.23 0.24 0.19 -0.55 8.29 8.39 1ne5A8 TYR 16 HA 0.09 0.14 0.99 -0.75 4.56 5.02 1ne5A8 TYR 16 HB2 0.05 0.05 0.05 -0.04 3.06 3.17 1ne5A8 TYR 16 HB3 0.07 0.02 0.11 -0.04 2.98 3.14 1ne5A8 TYR 16 HD2 0.05 -0.03 -0.23 -0.04 7.15 6.89 1ne5A8 TYR 16 HE2 0.02 -0.00 -0.08 -0.04 6.85 6.75 1ne5A8 TYR 17 H -0.23 0.24 0.06 -0.55 8.29 7.81 1ne5A8 TYR 17 HA 0.11 0.23 0.91 -0.75 4.56 5.06 1ne5A8 TYR 17 HB2 0.01 0.03 -0.20 -0.04 3.06 2.85 1ne5A8 TYR 17 HB3 -0.04 -0.08 0.10 -0.04 2.98 2.92 1ne5A8 TYR 17 HD2 0.04 0.14 0.04 -0.04 7.15 7.33 1ne5A8 TYR 17 HE2 0.02 0.11 -0.14 -0.04 6.85 6.80 1ne5A8 GLN 18 H 0.05 0.30 0.08 -0.55 8.47 8.34 1ne5A8 GLN 18 HA 0.14 0.07 0.33 -0.75 4.36 4.15 1ne5A8 GLN 18 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 1ne5A8 GLN 18 HB3 -0.11 0.06 -0.04 -0.04 2.02 1.89 1ne5A8 GLN 18 HG2 0.00 0.04 -0.00 -0.04 2.40 2.40 1ne5A8 GLN 18 HG3 0.11 -0.01 0.06 -0.04 2.39 2.51 1ne5A8 GLN 18 HE21 0.04 -0.03 0.00 -0.04 6.97 6.94 1ne5A8 GLN 18 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 1ne5A8 GLU 19 H -0.57 0.01 -0.55 -0.55 8.60 6.94 1ne5A8 GLU 19 HA -0.13 0.14 0.38 -0.75 4.29 3.93 1ne5A8 GLU 19 HB2 -0.71 -0.06 -0.01 -0.04 2.09 1.27 1ne5A8 GLU 19 HB3 0.01 0.11 -0.12 -0.04 1.99 1.95 1ne5A8 GLU 19 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.28 1ne5A8 GLU 19 HG3 -0.10 0.02 -0.00 -0.04 2.34 2.22 1ne5A8 CYS 20 H -0.00 0.22 -0.16 -0.55 8.50 8.01 1ne5A8 CYS 20 HA 0.02 0.13 0.43 -0.75 4.58 4.41 1ne5A8 CYS 20 HB2 0.09 -0.05 0.05 -0.04 2.97 3.02 1ne5A8 CYS 20 HB3 -0.07 -0.03 -0.11 -0.04 2.97 2.72 1ne5A8 GLN 21 H -0.14 0.42 -0.04 -0.55 8.47 8.17 1ne5A8 GLN 21 HA -0.05 -0.17 0.40 -0.75 4.36 3.78 1ne5A8 GLN 21 HB2 0.04 0.10 0.14 -0.04 2.15 2.38 1ne5A8 GLN 21 HB3 -0.31 0.00 0.11 -0.04 2.02 1.79 1ne5A8 GLN 21 HG2 0.08 -0.11 -0.08 -0.04 2.40 2.25 1ne5A8 GLN 21 HG3 0.01 0.17 0.06 -0.04 2.39 2.59 1ne5A8 GLN 21 HE21 0.06 0.02 -0.43 -0.04 6.97 6.58 1ne5A8 GLN 21 HE22 0.08 0.03 -0.06 -0.04 7.69 7.70 1ne5A8 ASP 22 H -0.03 0.30 -0.56 -0.55 8.40 7.57 1ne5A8 ASP 22 HA 0.01 0.08 0.44 -0.75 4.63 4.41 1ne5A8 ASP 22 HB2 -0.01 0.09 0.12 -0.04 2.71 2.86 1ne5A8 ASP 22 HB3 -0.03 0.05 0.08 -0.04 2.70 2.77 1ne5A8 CYS 23 H -0.01 0.34 -0.27 -0.55 8.50 8.01 1ne5A8 CYS 23 HA 0.00 0.08 0.38 -0.75 4.58 4.29 1ne5A8 CYS 23 HB2 0.01 0.27 0.23 -0.04 2.97 3.44 1ne5A8 CYS 23 HB3 0.02 -0.08 0.09 -0.04 2.97 2.95 1ne5A8 CYS 24 H 0.02 0.57 -0.09 -0.55 8.50 8.45 1ne5A8 CYS 24 HA 0.09 0.01 0.30 -0.75 4.58 4.24 1ne5A8 CYS 24 HB2 0.04 0.06 -0.09 -0.04 2.97 2.93 1ne5A8 CYS 24 HB3 0.05 -0.06 -0.08 -0.04 2.97 2.83 1ne5A8 LYS 25 H 0.03 0.44 -0.38 -0.55 8.42 7.96 1ne5A8 LYS 25 HA 0.04 0.02 -0.09 -0.75 4.32 3.54 1ne5A8 LYS 25 HB2 0.03 0.28 0.01 -0.04 1.87 2.16 1ne5A8 LYS 25 HB3 0.02 0.05 0.10 -0.04 1.79 1.91 1ne5A8 LYS 25 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.26 1ne5A8 LYS 25 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 1ne5A8 LYS 25 HD2 0.02 -0.05 0.01 -0.04 1.69 1.62 1ne5A8 LYS 25 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1ne5A8 LYS 25 HE2 0.00 0.00 -0.10 -0.04 2.99 2.86 1ne5A8 LYS 25 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1ne5A8 ASN 26 H 0.00 0.37 -0.55 -0.55 8.53 7.81 1ne5A8 ASN 26 HA -0.02 0.04 0.49 -0.75 4.76 4.52 1ne5A8 ASN 26 HB2 -0.00 0.29 0.19 -0.04 2.88 3.31 1ne5A8 ASN 26 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.70 1ne5A8 ASN 26 HD21 -0.00 0.06 0.01 -0.04 7.03 7.05 1ne5A8 ASN 26 HD22 -0.01 -0.06 -0.00 -0.04 7.74 7.64 1ne5A8 ALA 27 H -0.02 0.36 -0.24 -0.55 8.40 7.95 1ne5A8 ALA 27 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1ne5A8 ALA 27 HB3 -0.00 -0.04 0.09 -0.04 1.41 1.42 1ne5A8 GLY 28 H -0.15 0.21 -0.20 -0.55 8.43 7.75 1ne5A8 GLY 28 HA2 -0.15 0.07 0.23 -0.51 4.01 3.66 1ne5A8 GLY 28 HA3 -0.31 0.13 0.89 -0.51 4.01 4.22 1ne5A8 HIS 29 H -0.09 0.19 0.10 -0.55 8.41 8.07 1ne5A8 HIS 29 HA 0.01 0.22 0.75 -0.75 4.63 4.85 1ne5A8 HIS 29 HB2 0.00 -0.04 -0.11 -0.04 3.26 3.07 1ne5A8 HIS 29 HB3 0.01 -0.16 0.19 -0.04 3.20 3.19 1ne5A8 HIS 29 HD2 0.00 -0.06 -0.10 -0.04 6.97 6.77 1ne5A8 HIS 29 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 1ne5A8 ASN 30 H 0.14 -0.00 0.15 -0.55 8.53 8.27 1ne5A8 ASN 30 HA 0.05 0.29 0.96 -0.75 4.76 5.32 1ne5A8 ASN 30 HB2 0.05 -0.04 0.12 -0.04 2.88 2.97 1ne5A8 ASN 30 HB3 0.05 -0.01 -0.02 -0.04 2.79 2.76 1ne5A8 ASN 30 HD21 0.05 -0.04 -0.18 -0.04 7.03 6.82 1ne5A8 ASN 30 HD22 0.03 0.02 -0.03 -0.04 7.74 7.73 1ne5A8 GLY 31 H 0.06 0.01 0.19 -0.55 8.43 8.14 1ne5A8 GLY 31 HA2 0.02 0.20 0.46 -0.51 4.01 4.19 1ne5A8 GLY 31 HA3 0.03 0.09 0.50 -0.51 4.01 4.11 1ne5A8 GLY 32 H -0.08 0.21 0.15 -0.55 8.43 8.17 1ne5A8 GLY 32 HA2 -0.03 0.01 0.06 -0.51 4.01 3.53 1ne5A8 GLY 32 HA3 -0.04 0.34 0.48 -0.51 4.01 4.27 1ne5A8 THR 33 H -0.04 0.56 0.13 -0.55 8.28 8.38 1ne5A8 THR 33 HA -0.12 0.08 0.89 -0.75 4.39 4.49 1ne5A8 THR 33 HB -0.01 0.02 -0.14 -0.04 4.32 4.15 1ne5A8 THR 33 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.07 1ne5A8 CYS 34 H 0.01 0.60 0.34 -0.55 8.50 8.90 1ne5A8 CYS 34 HA 0.01 0.29 0.93 -0.75 4.58 5.06 1ne5A8 CYS 34 HB2 0.04 -0.11 -0.18 -0.04 2.97 2.67 1ne5A8 CYS 34 HB3 0.04 -0.13 -0.18 -0.04 2.97 2.66 1ne5A8 MET 35 H 0.01 0.71 0.15 -0.55 8.47 8.79 1ne5A8 MET 35 HA 0.07 0.10 0.96 -0.75 4.52 4.90 1ne5A8 MET 35 HB2 0.03 0.06 0.06 -0.04 2.15 2.27 1ne5A8 MET 35 HB3 0.06 0.04 0.07 -0.04 2.03 2.16 1ne5A8 MET 35 HG2 0.04 0.08 -0.12 -0.04 2.63 2.59 1ne5A8 MET 35 HG3 0.02 -0.01 -0.15 -0.04 2.56 2.38 1ne5A8 MET 35 HE3 0.04 0.00 0.04 -0.04 2.10 2.15 1ne5A8 PHE 36 H 0.01 0.26 0.15 -0.55 8.34 8.21 1ne5A8 PHE 36 HA -0.73 0.25 0.50 -0.75 4.62 3.89 1ne5A8 PHE 36 HB2 -0.20 -0.03 0.06 -0.04 3.15 2.95 1ne5A8 PHE 36 HB3 -0.15 0.12 -0.07 -0.04 3.06 2.92 1ne5A8 PHE 36 HD2 -0.33 0.02 0.09 -0.04 7.28 7.02 1ne5A8 PHE 36 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.29 1ne5A8 PHE 36 HZ 0.07 -0.01 -0.00 -0.04 7.32 7.33 1ne5A8 PHE 37 H -0.33 0.36 -0.13 -0.55 8.34 7.69 1ne5A8 PHE 37 HA -0.23 -0.05 0.03 -0.75 4.62 3.61 1ne5A8 PHE 37 HB2 -0.50 0.23 0.08 -0.04 3.15 2.92 1ne5A8 PHE 37 HB3 -0.28 -0.06 0.10 -0.04 3.06 2.78 1ne5A8 PHE 37 HD2 -0.62 0.12 -0.28 -0.04 7.28 6.45 1ne5A8 PHE 37 HE2 -0.28 -0.09 -0.15 -0.04 7.38 6.82 1ne5A8 PHE 37 HZ -0.17 -0.03 -0.03 -0.04 7.32 7.05 1ne5A8 LYS 38 H -0.03 0.07 -1.06 -0.55 8.42 6.84 1ne5A8 LYS 38 HA 0.02 0.29 0.91 -0.75 4.32 4.79 1ne5A8 LYS 38 HB2 0.07 0.39 0.10 -0.04 1.87 2.38 1ne5A8 LYS 38 HB3 0.04 -0.15 -0.04 -0.04 1.79 1.60 1ne5A8 LYS 38 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.39 1ne5A8 LYS 38 HG3 0.05 0.09 -0.01 -0.04 1.46 1.54 1ne5A8 LYS 38 HD2 0.12 0.07 0.01 -0.04 1.69 1.85 1ne5A8 LYS 38 HD3 0.06 -0.08 -0.02 -0.04 1.68 1.59 1ne5A8 LYS 38 HE2 0.07 0.05 -0.02 -0.04 2.99 3.05 1ne5A8 LYS 38 HE3 0.14 -0.01 -0.00 -0.04 2.99 3.07 1ne5A8 CYS 39 H 0.02 0.44 0.19 -0.55 8.50 8.60 1ne5A8 CYS 39 HA 0.02 0.06 0.74 -0.75 4.58 4.64 1ne5A8 CYS 39 HB2 0.03 0.36 0.01 -0.04 2.97 3.34 1ne5A8 CYS 39 HB3 0.02 -0.21 -0.32 -0.04 2.97 2.43 1ne5A8 LYS 40 H 0.00 0.53 0.36 -0.55 8.42 8.76 1ne5A8 LYS 40 HA 0.00 0.14 0.93 -0.75 4.32 4.64 1ne5A8 LYS 40 HB2 0.01 0.04 -0.12 -0.04 1.87 1.75 1ne5A8 LYS 40 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.77 1ne5A8 LYS 40 HG2 -0.00 0.02 0.00 -0.04 1.46 1.44 1ne5A8 LYS 40 HG3 -0.01 -0.06 0.13 -0.04 1.46 1.48 1ne5A8 LYS 40 HD2 -0.00 -0.04 0.07 -0.04 1.69 1.67 1ne5A8 LYS 40 HD3 0.01 0.08 0.06 -0.04 1.68 1.79 1ne5A8 LYS 40 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1ne5A8 LYS 40 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1ne5A8 CYS 41 H -0.02 0.14 0.16 -0.55 8.50 8.23 1ne5A8 CYS 41 HA -0.02 0.16 0.87 -0.75 4.58 4.84 1ne5A8 CYS 41 HB2 -0.07 0.03 0.13 -0.04 2.97 3.02 1ne5A8 CYS 41 HB3 -0.11 -0.10 0.21 -0.04 2.97 2.93 1ne5A8 ALA 42 H -0.05 0.27 0.21 -0.55 8.40 8.29 1ne5A8 ALA 42 HA -0.03 0.22 0.54 -0.75 4.34 4.32 1ne5A8 ALA 42 HB3 -0.00 0.02 -0.22 -0.04 1.41 1.16