============================================================================= 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 11.607 -6.340 -4.727 -99.200 -91.000 TYR 16 0.840 -0.473 -9.279 0.566 -99.200 -91.000 TYR 17 0.840 4.093 -2.322 3.682 -99.200 -91.000 HIS 29 0.900 -10.684 0.769 -5.871 -99.200 -91.000 PHE 36 1.000 12.356 1.850 -6.522 -99.200 -91.000 PHE 37 1.000 11.857 1.134 -1.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ne5A4 ASP 1 HA 0.01 0.01 0.21 -0.75 4.63 4.10 1ne5A4 ASP 1 HB2 0.01 -0.04 0.03 -0.04 2.71 2.66 1ne5A4 ASP 1 HB3 0.01 0.01 -0.05 -0.04 2.70 2.63 1ne5A4 ARG 2 H 0.01 0.23 -0.02 -0.55 8.46 8.13 1ne5A4 ARG 2 HA 0.02 0.15 0.77 -0.75 4.34 4.52 1ne5A4 ARG 2 HB2 0.01 -0.00 0.05 -0.04 1.90 1.92 1ne5A4 ARG 2 HB3 0.01 0.01 0.16 -0.04 1.80 1.94 1ne5A4 ARG 2 HG2 0.01 0.00 0.00 -0.04 1.67 1.65 1ne5A4 ARG 2 HG3 0.01 0.02 -0.40 -0.04 1.67 1.26 1ne5A4 ARG 2 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1ne5A4 ARG 2 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 1ne5A4 ASP 3 H 0.01 0.18 -0.14 -0.55 8.40 7.90 1ne5A4 ASP 3 HA 0.01 0.10 0.38 -0.75 4.63 4.37 1ne5A4 ASP 3 HB2 0.01 0.08 0.06 -0.04 2.71 2.81 1ne5A4 ASP 3 HB3 0.02 -0.16 0.08 -0.04 2.70 2.60 1ne5A4 SER 4 H 0.03 0.06 -0.07 -0.55 8.46 7.93 1ne5A4 SER 4 HA 0.03 -0.07 0.37 -0.75 4.49 4.07 1ne5A4 SER 4 HB2 0.02 0.07 -0.45 -0.04 3.95 3.55 1ne5A4 SER 4 HB3 0.02 0.10 0.20 -0.04 3.93 4.21 1ne5A4 CYS 5 H 0.03 0.14 0.07 -0.55 8.50 8.19 1ne5A4 CYS 5 HA 0.02 0.16 0.44 -0.75 4.58 4.45 1ne5A4 CYS 5 HB2 0.03 0.00 0.02 -0.04 2.97 2.98 1ne5A4 CYS 5 HB3 0.03 0.07 -0.03 -0.04 2.97 3.00 1ne5A4 VAL 6 H 0.03 -0.02 -0.26 -0.55 8.24 7.44 1ne5A4 VAL 6 HA 0.03 0.15 0.51 -0.75 4.13 4.06 1ne5A4 VAL 6 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 1ne5A4 VAL 6 HG13 0.03 -0.04 -0.06 -0.04 0.97 0.85 1ne5A4 VAL 6 HG23 0.02 -0.05 0.11 -0.04 0.95 0.99 1ne5A4 ASP 7 H 0.02 0.23 -0.54 -0.55 8.40 7.56 1ne5A4 ASP 7 HA 0.02 0.21 0.83 -0.75 4.63 4.93 1ne5A4 ASP 7 HB2 0.02 -0.08 -0.04 -0.04 2.71 2.57 1ne5A4 ASP 7 HB3 0.01 0.08 0.12 -0.04 2.70 2.88 1ne5A4 LYS 8 H 0.02 0.49 -0.28 -0.55 8.42 8.10 1ne5A4 LYS 8 HA 0.01 0.18 0.90 -0.75 4.32 4.66 1ne5A4 LYS 8 HB2 0.01 0.14 -0.08 -0.04 1.87 1.90 1ne5A4 LYS 8 HB3 0.02 -0.10 0.09 -0.04 1.79 1.76 1ne5A4 LYS 8 HG2 0.01 -0.06 -0.07 -0.04 1.46 1.30 1ne5A4 LYS 8 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1ne5A4 LYS 8 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 1ne5A4 LYS 8 HD3 0.01 0.14 0.01 -0.04 1.68 1.79 1ne5A4 LYS 8 HE2 0.01 0.13 -0.04 -0.04 2.99 3.05 1ne5A4 LYS 8 HE3 0.01 -0.06 -0.17 -0.04 2.99 2.73 1ne5A4 SER 9 H 0.03 0.45 0.25 -0.55 8.46 8.64 1ne5A4 SER 9 HA 0.03 0.10 0.90 -0.75 4.49 4.77 1ne5A4 SER 9 HB2 0.03 -0.04 0.03 -0.04 3.95 3.92 1ne5A4 SER 9 HB3 0.05 0.00 0.09 -0.04 3.93 4.03 1ne5A4 ARG 10 H 0.04 0.08 0.09 -0.55 8.46 8.11 1ne5A4 ARG 10 HA 0.01 0.19 0.30 -0.75 4.34 4.08 1ne5A4 ARG 10 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 1ne5A4 ARG 10 HB3 0.02 -0.05 0.03 -0.04 1.80 1.77 1ne5A4 ARG 10 HG2 -0.13 -0.00 0.08 -0.04 1.67 1.57 1ne5A4 ARG 10 HG3 -0.11 0.05 0.17 -0.04 1.67 1.74 1ne5A4 ARG 10 HD2 -0.08 0.08 0.02 -0.04 3.22 3.19 1ne5A4 ARG 10 HD3 -0.05 0.00 0.02 -0.04 3.22 3.15 1ne5A4 CYS 11 H -0.07 0.30 0.17 -0.55 8.50 8.35 1ne5A4 CYS 11 HA -0.39 -0.04 0.28 -0.75 4.58 3.68 1ne5A4 CYS 11 HB2 0.05 0.29 -0.63 -0.04 2.97 2.64 1ne5A4 CYS 11 HB3 -0.00 -0.04 -0.37 -0.04 2.97 2.51 1ne5A4 ALA 12 H -0.56 0.06 -0.01 -0.55 8.40 7.34 1ne5A4 ALA 12 HA -0.12 0.23 0.63 -0.75 4.34 4.33 1ne5A4 ALA 12 HB3 -0.22 0.01 0.09 -0.04 1.41 1.24 1ne5A4 LYS 13 H -0.06 0.17 0.14 -0.55 8.42 8.12 1ne5A4 LYS 13 HA -0.73 0.09 0.39 -0.75 4.32 3.32 1ne5A4 LYS 13 HB2 -0.26 0.01 0.18 -0.04 1.87 1.76 1ne5A4 LYS 13 HB3 -1.09 0.05 0.08 -0.04 1.79 0.79 1ne5A4 LYS 13 HG2 -1.36 0.02 -0.01 -0.04 1.46 0.07 1ne5A4 LYS 13 HG3 -0.60 0.01 0.10 -0.04 1.46 0.93 1ne5A4 LYS 13 HD2 -0.03 0.03 0.03 -0.04 1.69 1.67 1ne5A4 LYS 13 HD3 -0.14 -0.01 0.05 -0.04 1.68 1.54 1ne5A4 LYS 13 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1ne5A4 LYS 13 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1ne5A4 TYR 14 H -0.15 0.15 -0.17 -0.55 8.29 7.58 1ne5A4 TYR 14 HA -0.03 0.02 0.04 -0.75 4.56 3.83 1ne5A4 TYR 14 HB2 -0.01 0.05 0.08 -0.04 3.06 3.13 1ne5A4 TYR 14 HB3 -0.03 -0.03 0.36 -0.04 2.98 3.23 1ne5A4 TYR 14 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.06 1ne5A4 TYR 14 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1ne5A4 GLY 15 H 0.14 0.54 0.26 -0.55 8.43 8.82 1ne5A4 GLY 15 HA2 0.10 0.07 0.37 -0.51 4.01 4.04 1ne5A4 GLY 15 HA3 0.16 0.18 1.02 -0.51 4.01 4.86 1ne5A4 TYR 16 H 0.23 0.20 0.20 -0.55 8.29 8.38 1ne5A4 TYR 16 HA 0.09 0.16 0.87 -0.75 4.56 4.93 1ne5A4 TYR 16 HB2 0.06 0.04 0.09 -0.04 3.06 3.21 1ne5A4 TYR 16 HB3 0.08 0.01 0.06 -0.04 2.98 3.09 1ne5A4 TYR 16 HD2 0.06 -0.05 -0.13 -0.04 7.15 6.99 1ne5A4 TYR 16 HE2 0.02 0.01 -0.05 -0.04 6.85 6.78 1ne5A4 TYR 17 H -0.08 0.23 0.03 -0.55 8.29 7.92 1ne5A4 TYR 17 HA 0.16 0.16 0.66 -0.75 4.56 4.79 1ne5A4 TYR 17 HB2 0.05 0.08 -0.34 -0.04 3.06 2.81 1ne5A4 TYR 17 HB3 0.01 -0.05 0.08 -0.04 2.98 2.98 1ne5A4 TYR 17 HD2 0.05 0.12 0.06 -0.04 7.15 7.34 1ne5A4 TYR 17 HE2 0.02 0.13 -0.17 -0.04 6.85 6.79 1ne5A4 GLN 18 H 0.13 0.27 0.06 -0.55 8.47 8.39 1ne5A4 GLN 18 HA 0.14 0.08 0.33 -0.75 4.36 4.15 1ne5A4 GLN 18 HB2 0.04 0.02 0.12 -0.04 2.15 2.28 1ne5A4 GLN 18 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 1ne5A4 GLN 18 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 1ne5A4 GLN 18 HG3 0.09 0.01 0.04 -0.04 2.39 2.49 1ne5A4 GLN 18 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1ne5A4 GLN 18 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1ne5A4 GLU 19 H -0.70 -0.00 -0.55 -0.55 8.60 6.80 1ne5A4 GLU 19 HA -0.18 0.13 0.36 -0.75 4.29 3.85 1ne5A4 GLU 19 HB2 -1.31 -0.08 -0.01 -0.04 2.09 0.65 1ne5A4 GLU 19 HB3 -0.21 0.13 -0.14 -0.04 1.99 1.73 1ne5A4 GLU 19 HG2 -0.08 0.05 -0.04 -0.04 2.34 2.22 1ne5A4 GLU 19 HG3 -0.19 -0.00 -0.03 -0.04 2.34 2.07 1ne5A4 CYS 20 H -0.04 0.14 -0.14 -0.55 8.50 7.91 1ne5A4 CYS 20 HA 0.04 0.13 0.39 -0.75 4.58 4.38 1ne5A4 CYS 20 HB2 0.19 0.01 0.03 -0.04 2.97 3.16 1ne5A4 CYS 20 HB3 0.04 -0.05 -0.01 -0.04 2.97 2.90 1ne5A4 GLN 21 H -0.05 0.41 -0.07 -0.55 8.47 8.21 1ne5A4 GLN 21 HA -0.04 -0.13 0.31 -0.75 4.36 3.76 1ne5A4 GLN 21 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 1ne5A4 GLN 21 HB3 -0.21 0.01 0.10 -0.04 2.02 1.88 1ne5A4 GLN 21 HG2 0.07 -0.13 -0.11 -0.04 2.40 2.18 1ne5A4 GLN 21 HG3 0.01 0.18 0.02 -0.04 2.39 2.56 1ne5A4 GLN 21 HE21 0.03 0.11 -0.13 -0.04 6.97 6.95 1ne5A4 GLN 21 HE22 0.06 0.02 -0.06 -0.04 7.69 7.67 1ne5A4 ASP 22 H -0.03 0.29 -0.64 -0.55 8.40 7.47 1ne5A4 ASP 22 HA 0.00 0.06 0.40 -0.75 4.63 4.33 1ne5A4 ASP 22 HB2 -0.02 0.07 0.12 -0.04 2.71 2.84 1ne5A4 ASP 22 HB3 -0.04 0.09 0.14 -0.04 2.70 2.85 1ne5A4 CYS 23 H -0.01 0.43 -0.15 -0.55 8.50 8.23 1ne5A4 CYS 23 HA 0.00 0.06 0.36 -0.75 4.58 4.25 1ne5A4 CYS 23 HB2 0.01 0.18 0.20 -0.04 2.97 3.31 1ne5A4 CYS 23 HB3 0.02 -0.07 0.10 -0.04 2.97 2.98 1ne5A4 CYS 24 H 0.02 0.50 -0.10 -0.55 8.50 8.37 1ne5A4 CYS 24 HA 0.10 -0.01 0.30 -0.75 4.58 4.22 1ne5A4 CYS 24 HB2 0.04 0.04 -0.09 -0.04 2.97 2.92 1ne5A4 CYS 24 HB3 0.05 -0.05 -0.08 -0.04 2.97 2.85 1ne5A4 LYS 25 H 0.03 0.46 -0.39 -0.55 8.42 7.96 1ne5A4 LYS 25 HA 0.04 -0.05 -0.07 -0.75 4.32 3.49 1ne5A4 LYS 25 HB2 0.03 0.20 -0.17 -0.04 1.87 1.89 1ne5A4 LYS 25 HB3 0.02 0.10 0.06 -0.04 1.79 1.92 1ne5A4 LYS 25 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 1ne5A4 LYS 25 HG3 0.02 0.01 0.09 -0.04 1.46 1.53 1ne5A4 LYS 25 HD2 0.02 -0.06 0.00 -0.04 1.69 1.61 1ne5A4 LYS 25 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1ne5A4 LYS 25 HE2 0.00 0.01 -0.08 -0.04 2.99 2.87 1ne5A4 LYS 25 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.85 1ne5A4 ASN 26 H 0.01 0.37 -0.57 -0.55 8.53 7.79 1ne5A4 ASN 26 HA -0.01 0.03 0.48 -0.75 4.76 4.50 1ne5A4 ASN 26 HB2 -0.00 0.26 0.20 -0.04 2.88 3.29 1ne5A4 ASN 26 HB3 -0.01 -0.05 -0.01 -0.04 2.79 2.68 1ne5A4 ASN 26 HD21 -0.01 0.07 -0.03 -0.04 7.03 7.02 1ne5A4 ASN 26 HD22 -0.01 -0.07 -0.01 -0.04 7.74 7.61 1ne5A4 ALA 27 H -0.01 0.38 -0.22 -0.55 8.40 8.01 1ne5A4 ALA 27 HA -0.04 0.05 0.56 -0.75 4.34 4.16 1ne5A4 ALA 27 HB3 -0.02 -0.04 0.06 -0.04 1.41 1.37 1ne5A4 GLY 28 H -0.18 0.25 0.05 -0.55 8.43 8.01 1ne5A4 GLY 28 HA2 -0.15 0.09 0.24 -0.51 4.01 3.67 1ne5A4 GLY 28 HA3 -0.30 0.07 0.63 -0.51 4.01 3.90 1ne5A4 HIS 29 H -0.08 0.19 0.13 -0.55 8.41 8.11 1ne5A4 HIS 29 HA 0.00 0.22 0.76 -0.75 4.63 4.85 1ne5A4 HIS 29 HB2 -0.00 -0.04 -0.10 -0.04 3.26 3.08 1ne5A4 HIS 29 HB3 -0.00 -0.09 0.21 -0.04 3.20 3.27 1ne5A4 HIS 29 HD2 -0.00 -0.06 -0.06 -0.04 6.97 6.80 1ne5A4 HIS 29 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 1ne5A4 ASN 30 H 0.13 0.06 0.17 -0.55 8.53 8.35 1ne5A4 ASN 30 HA 0.04 0.28 0.98 -0.75 4.76 5.32 1ne5A4 ASN 30 HB2 0.03 -0.07 0.08 -0.04 2.88 2.88 1ne5A4 ASN 30 HB3 0.03 0.02 0.06 -0.04 2.79 2.87 1ne5A4 ASN 30 HD21 0.04 0.11 -0.10 -0.04 7.03 7.04 1ne5A4 ASN 30 HD22 0.04 0.03 -0.11 -0.04 7.74 7.65 1ne5A4 GLY 31 H 0.04 0.06 0.20 -0.55 8.43 8.18 1ne5A4 GLY 31 HA2 0.01 0.25 0.43 -0.51 4.01 4.19 1ne5A4 GLY 31 HA3 -0.01 0.07 0.52 -0.51 4.01 4.08 1ne5A4 GLY 32 H -0.09 0.21 0.17 -0.55 8.43 8.17 1ne5A4 GLY 32 HA2 -0.05 0.01 0.01 -0.51 4.01 3.47 1ne5A4 GLY 32 HA3 -0.04 0.34 0.45 -0.51 4.01 4.26 1ne5A4 THR 33 H -0.03 0.57 0.11 -0.55 8.28 8.37 1ne5A4 THR 33 HA -0.11 0.10 0.87 -0.75 4.39 4.50 1ne5A4 THR 33 HB -0.05 0.02 -0.09 -0.04 4.32 4.16 1ne5A4 THR 33 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 1ne5A4 CYS 34 H 0.01 0.55 0.30 -0.55 8.50 8.81 1ne5A4 CYS 34 HA 0.03 0.30 0.88 -0.75 4.58 5.04 1ne5A4 CYS 34 HB2 0.07 -0.05 -0.21 -0.04 2.97 2.73 1ne5A4 CYS 34 HB3 0.06 -0.19 -0.17 -0.04 2.97 2.63 1ne5A4 MET 35 H 0.03 0.66 0.18 -0.55 8.47 8.80 1ne5A4 MET 35 HA 0.09 0.10 0.96 -0.75 4.52 4.91 1ne5A4 MET 35 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 1ne5A4 MET 35 HB3 0.07 0.04 0.07 -0.04 2.03 2.17 1ne5A4 MET 35 HG2 0.04 0.01 0.05 -0.04 2.63 2.68 1ne5A4 MET 35 HG3 0.03 -0.03 -0.33 -0.04 2.56 2.19 1ne5A4 MET 35 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 1ne5A4 PHE 36 H 0.07 0.29 0.21 -0.55 8.34 8.36 1ne5A4 PHE 36 HA -0.64 0.21 0.50 -0.75 4.62 3.94 1ne5A4 PHE 36 HB2 -0.15 -0.03 0.07 -0.04 3.15 3.00 1ne5A4 PHE 36 HB3 -0.12 0.11 -0.08 -0.04 3.06 2.93 1ne5A4 PHE 36 HD2 -0.27 0.01 0.09 -0.04 7.28 7.07 1ne5A4 PHE 36 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.29 1ne5A4 PHE 36 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.32 1ne5A4 PHE 37 H -0.30 0.37 -0.15 -0.55 8.34 7.71 1ne5A4 PHE 37 HA -0.21 -0.02 -0.01 -0.75 4.62 3.62 1ne5A4 PHE 37 HB2 -0.48 0.22 0.08 -0.04 3.15 2.93 1ne5A4 PHE 37 HB3 -0.26 -0.06 0.11 -0.04 3.06 2.81 1ne5A4 PHE 37 HD2 -0.57 0.12 -0.32 -0.04 7.28 6.47 1ne5A4 PHE 37 HE2 -0.27 -0.09 -0.13 -0.04 7.38 6.85 1ne5A4 PHE 37 HZ -0.17 -0.03 -0.03 -0.04 7.32 7.06 1ne5A4 LYS 38 H -0.00 -0.00 -0.90 -0.55 8.42 6.96 1ne5A4 LYS 38 HA 0.04 0.26 0.92 -0.75 4.32 4.79 1ne5A4 LYS 38 HB2 0.06 0.01 0.18 -0.04 1.87 2.07 1ne5A4 LYS 38 HB3 0.05 -0.07 -0.02 -0.04 1.79 1.72 1ne5A4 LYS 38 HG2 0.08 0.02 -0.16 -0.04 1.46 1.36 1ne5A4 LYS 38 HG3 0.14 0.32 0.03 -0.04 1.46 1.91 1ne5A4 LYS 38 HD2 0.16 -0.03 0.00 -0.04 1.69 1.78 1ne5A4 LYS 38 HD3 0.08 -0.09 -0.01 -0.04 1.68 1.62 1ne5A4 LYS 38 HE2 0.08 0.06 -0.02 -0.04 2.99 3.07 1ne5A4 LYS 38 HE3 0.08 -0.05 -0.02 -0.04 2.99 2.97 1ne5A4 CYS 39 H 0.04 0.40 0.13 -0.55 8.50 8.52 1ne5A4 CYS 39 HA 0.05 0.06 0.74 -0.75 4.58 4.67 1ne5A4 CYS 39 HB2 0.08 0.21 0.01 -0.04 2.97 3.23 1ne5A4 CYS 39 HB3 0.04 0.05 0.09 -0.04 2.97 3.12 1ne5A4 LYS 40 H 0.02 0.54 0.34 -0.55 8.42 8.76 1ne5A4 LYS 40 HA 0.01 0.12 0.89 -0.75 4.32 4.59 1ne5A4 LYS 40 HB2 0.01 0.03 -0.02 -0.04 1.87 1.85 1ne5A4 LYS 40 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 1ne5A4 LYS 40 HG2 -0.01 0.05 0.09 -0.04 1.46 1.54 1ne5A4 LYS 40 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.50 1ne5A4 LYS 40 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1ne5A4 LYS 40 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1ne5A4 LYS 40 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1ne5A4 LYS 40 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 1ne5A4 CYS 41 H -0.02 0.11 0.16 -0.55 8.50 8.21 1ne5A4 CYS 41 HA -0.02 0.16 0.82 -0.75 4.58 4.77 1ne5A4 CYS 41 HB2 -0.09 -0.01 0.14 -0.04 2.97 2.97 1ne5A4 CYS 41 HB3 -0.14 0.06 0.22 -0.04 2.97 3.07 1ne5A4 ALA 42 H -0.07 0.36 0.21 -0.55 8.40 8.35 1ne5A4 ALA 42 HA -0.04 0.23 0.56 -0.75 4.34 4.33 1ne5A4 ALA 42 HB3 -0.03 0.02 -0.24 -0.04 1.41 1.12