============================================================================= 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 11.676 -6.832 -4.579 -99.200 -91.000 TYR 16 0.840 -0.811 -8.531 0.326 -99.200 -91.000 TYR 17 0.840 3.706 -2.440 4.264 -99.200 -91.000 HIS 29 0.900 -10.689 0.991 -5.638 -99.200 -91.000 PHE 36 1.000 12.239 1.896 -6.933 -99.200 -91.000 PHE 37 1.000 11.867 0.920 -0.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ne5A12 ASP 1 HA 0.00 -0.04 0.14 -0.75 4.63 3.98 1ne5A12 ASP 1 HB2 0.00 0.01 0.06 -0.04 2.71 2.73 1ne5A12 ASP 1 HB3 0.00 0.01 0.12 -0.04 2.70 2.78 1ne5A12 ARG 2 H 0.00 0.23 -0.02 -0.55 8.46 8.11 1ne5A12 ARG 2 HA 0.01 0.09 0.60 -0.75 4.34 4.28 1ne5A12 ARG 2 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 1ne5A12 ARG 2 HB3 0.00 0.00 0.14 -0.04 1.80 1.91 1ne5A12 ARG 2 HG2 0.00 0.18 0.03 -0.04 1.67 1.84 1ne5A12 ARG 2 HG3 0.00 -0.01 -0.31 -0.04 1.67 1.31 1ne5A12 ARG 2 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1ne5A12 ARG 2 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1ne5A12 ASP 3 H 0.01 0.10 -0.05 -0.55 8.40 7.92 1ne5A12 ASP 3 HA 0.00 0.14 0.39 -0.75 4.63 4.41 1ne5A12 ASP 3 HB2 0.00 0.02 0.13 -0.04 2.71 2.83 1ne5A12 ASP 3 HB3 0.01 -0.14 0.05 -0.04 2.70 2.58 1ne5A12 SER 4 H 0.02 0.06 -0.01 -0.55 8.46 7.98 1ne5A12 SER 4 HA 0.02 -0.06 0.36 -0.75 4.49 4.05 1ne5A12 SER 4 HB2 0.01 0.32 -0.37 -0.04 3.95 3.87 1ne5A12 SER 4 HB3 0.01 -0.12 0.07 -0.04 3.93 3.86 1ne5A12 CYS 5 H 0.02 0.11 0.03 -0.55 8.50 8.11 1ne5A12 CYS 5 HA 0.00 0.16 0.35 -0.75 4.58 4.34 1ne5A12 CYS 5 HB2 0.02 -0.03 0.01 -0.04 2.97 2.93 1ne5A12 CYS 5 HB3 0.00 0.02 -0.02 -0.04 2.97 2.93 1ne5A12 VAL 6 H 0.01 -0.02 -0.21 -0.55 8.24 7.46 1ne5A12 VAL 6 HA 0.01 0.21 0.52 -0.75 4.13 4.11 1ne5A12 VAL 6 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 1ne5A12 VAL 6 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1ne5A12 VAL 6 HG23 0.01 0.01 0.12 -0.04 0.95 1.04 1ne5A12 ASP 7 H 0.01 0.19 -0.41 -0.55 8.40 7.64 1ne5A12 ASP 7 HA 0.00 0.18 0.76 -0.75 4.63 4.82 1ne5A12 ASP 7 HB2 0.01 -0.10 0.04 -0.04 2.71 2.61 1ne5A12 ASP 7 HB3 0.00 0.08 0.15 -0.04 2.70 2.89 1ne5A12 LYS 8 H 0.01 0.41 -0.50 -0.55 8.42 7.78 1ne5A12 LYS 8 HA 0.00 0.17 0.90 -0.75 4.32 4.64 1ne5A12 LYS 8 HB2 0.00 0.23 -0.05 -0.04 1.87 2.01 1ne5A12 LYS 8 HB3 0.00 -0.11 0.02 -0.04 1.79 1.66 1ne5A12 LYS 8 HG2 -0.00 -0.08 -0.06 -0.04 1.46 1.28 1ne5A12 LYS 8 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 1ne5A12 LYS 8 HD2 0.00 0.14 -0.08 -0.04 1.69 1.71 1ne5A12 LYS 8 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 1ne5A12 LYS 8 HE2 0.00 -0.02 0.09 -0.04 2.99 3.03 1ne5A12 LYS 8 HE3 0.00 0.00 0.05 -0.04 2.99 3.00 1ne5A12 SER 9 H 0.00 0.65 0.26 -0.55 8.46 8.83 1ne5A12 SER 9 HA 0.01 0.10 0.81 -0.75 4.49 4.66 1ne5A12 SER 9 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 1ne5A12 SER 9 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 1ne5A12 ARG 10 H 0.04 0.09 0.11 -0.55 8.46 8.14 1ne5A12 ARG 10 HA 0.01 0.21 0.48 -0.75 4.34 4.28 1ne5A12 ARG 10 HB2 0.02 0.04 0.07 -0.04 1.90 1.99 1ne5A12 ARG 10 HB3 0.03 -0.08 -0.03 -0.04 1.80 1.67 1ne5A12 ARG 10 HG2 -0.08 0.09 0.03 -0.04 1.67 1.67 1ne5A12 ARG 10 HG3 0.01 0.08 0.06 -0.04 1.67 1.78 1ne5A12 ARG 10 HD2 0.02 0.02 -0.00 -0.04 3.22 3.21 1ne5A12 ARG 10 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1ne5A12 CYS 11 H -0.07 0.36 0.03 -0.55 8.50 8.27 1ne5A12 CYS 11 HA -0.04 0.08 0.71 -0.75 4.58 4.58 1ne5A12 CYS 11 HB2 -0.02 0.03 -0.84 -0.04 2.97 2.10 1ne5A12 CYS 11 HB3 -0.08 0.00 -0.30 -0.04 2.97 2.55 1ne5A12 ALA 12 H -0.33 0.06 -0.02 -0.55 8.40 7.56 1ne5A12 ALA 12 HA -0.86 0.24 0.63 -0.75 4.34 3.59 1ne5A12 ALA 12 HB3 -0.36 0.02 0.07 -0.04 1.41 1.10 1ne5A12 LYS 13 H -0.40 0.18 0.14 -0.55 8.42 7.79 1ne5A12 LYS 13 HA 0.29 0.06 0.36 -0.75 4.32 4.28 1ne5A12 LYS 13 HB2 -0.03 0.03 0.16 -0.04 1.87 2.00 1ne5A12 LYS 13 HB3 -0.34 0.01 0.14 -0.04 1.79 1.56 1ne5A12 LYS 13 HG2 -2.62 0.01 -0.14 -0.04 1.46 -1.33 1ne5A12 LYS 13 HG3 -0.35 0.00 0.08 -0.04 1.46 1.15 1ne5A12 LYS 13 HD2 -0.10 0.00 0.04 -0.04 1.69 1.59 1ne5A12 LYS 13 HD3 -0.26 0.01 0.01 -0.04 1.68 1.39 1ne5A12 LYS 13 HE2 -0.19 -0.01 0.02 -0.04 2.99 2.77 1ne5A12 LYS 13 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1ne5A12 TYR 14 H 0.07 0.12 -0.28 -0.55 8.29 7.66 1ne5A12 TYR 14 HA 0.04 0.24 0.24 -0.75 4.56 4.33 1ne5A12 TYR 14 HB2 0.05 0.00 0.12 -0.04 3.06 3.19 1ne5A12 TYR 14 HB3 0.10 0.04 0.40 -0.04 2.98 3.48 1ne5A12 TYR 14 HD2 0.05 0.00 0.00 -0.04 7.15 7.17 1ne5A12 TYR 14 HE2 0.04 0.01 -0.02 -0.04 6.85 6.85 1ne5A12 GLY 15 H 0.15 0.48 0.30 -0.55 8.43 8.82 1ne5A12 GLY 15 HA2 0.08 0.05 0.37 -0.51 4.01 3.99 1ne5A12 GLY 15 HA3 0.11 0.17 1.04 -0.51 4.01 4.82 1ne5A12 TYR 16 H 0.19 0.21 0.23 -0.55 8.29 8.36 1ne5A12 TYR 16 HA 0.07 0.16 0.99 -0.75 4.56 5.02 1ne5A12 TYR 16 HB2 0.04 0.05 0.05 -0.04 3.06 3.15 1ne5A12 TYR 16 HB3 0.05 0.02 0.05 -0.04 2.98 3.06 1ne5A12 TYR 16 HD2 0.05 -0.01 -0.11 -0.04 7.15 7.03 1ne5A12 TYR 16 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 1ne5A12 TYR 17 H -0.47 0.22 0.05 -0.55 8.29 7.54 1ne5A12 TYR 17 HA 0.10 0.15 0.62 -0.75 4.56 4.69 1ne5A12 TYR 17 HB2 -0.04 0.14 -0.27 -0.04 3.06 2.85 1ne5A12 TYR 17 HB3 -0.09 -0.08 0.07 -0.04 2.98 2.84 1ne5A12 TYR 17 HD2 -0.02 0.07 0.09 -0.04 7.15 7.25 1ne5A12 TYR 17 HE2 -0.03 0.17 -0.03 -0.04 6.85 6.91 1ne5A12 GLN 18 H 0.18 0.27 0.10 -0.55 8.47 8.47 1ne5A12 GLN 18 HA 0.12 0.07 0.33 -0.75 4.36 4.13 1ne5A12 GLN 18 HB2 0.06 0.02 0.14 -0.04 2.15 2.32 1ne5A12 GLN 18 HB3 -0.09 0.06 -0.03 -0.04 2.02 1.92 1ne5A12 GLN 18 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.40 1ne5A12 GLN 18 HG3 0.06 -0.01 0.08 -0.04 2.39 2.48 1ne5A12 GLN 18 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 1ne5A12 GLN 18 HE22 0.01 0.03 0.00 -0.04 7.69 7.68 1ne5A12 GLU 19 H -1.01 0.00 -0.54 -0.55 8.60 6.50 1ne5A12 GLU 19 HA -0.30 0.14 0.40 -0.75 4.29 3.77 1ne5A12 GLU 19 HB2 -1.73 -0.05 0.04 -0.04 2.09 0.30 1ne5A12 GLU 19 HB3 -0.61 0.12 -0.04 -0.04 1.99 1.42 1ne5A12 GLU 19 HG2 -0.12 0.04 -0.04 -0.04 2.34 2.18 1ne5A12 GLU 19 HG3 -0.20 0.01 0.02 -0.04 2.34 2.13 1ne5A12 CYS 20 H -0.28 0.12 -0.12 -0.55 8.50 7.68 1ne5A12 CYS 20 HA -0.06 0.12 0.33 -0.75 4.58 4.22 1ne5A12 CYS 20 HB2 0.05 0.04 -0.03 -0.04 2.97 2.99 1ne5A12 CYS 20 HB3 -0.10 -0.06 -0.02 -0.04 2.97 2.74 1ne5A12 GLN 21 H -0.21 0.44 -0.08 -0.55 8.47 8.08 1ne5A12 GLN 21 HA -0.09 -0.14 0.30 -0.75 4.36 3.69 1ne5A12 GLN 21 HB2 0.01 0.07 0.12 -0.04 2.15 2.32 1ne5A12 GLN 21 HB3 -0.38 -0.01 0.08 -0.04 2.02 1.66 1ne5A12 GLN 21 HG2 0.04 -0.12 -0.15 -0.04 2.40 2.12 1ne5A12 GLN 21 HG3 -0.04 0.19 -0.01 -0.04 2.39 2.50 1ne5A12 GLN 21 HE21 0.04 0.02 -0.42 -0.04 6.97 6.57 1ne5A12 GLN 21 HE22 0.08 0.03 -0.06 -0.04 7.69 7.70 1ne5A12 ASP 22 H -0.09 0.25 -0.72 -0.55 8.40 7.29 1ne5A12 ASP 22 HA -0.02 0.05 0.42 -0.75 4.63 4.32 1ne5A12 ASP 22 HB2 -0.10 0.15 0.24 -0.04 2.71 2.96 1ne5A12 ASP 22 HB3 -0.05 -0.04 -0.03 -0.04 2.70 2.53 1ne5A12 CYS 23 H -0.06 0.44 -0.14 -0.55 8.50 8.20 1ne5A12 CYS 23 HA -0.02 0.06 0.35 -0.75 4.58 4.21 1ne5A12 CYS 23 HB2 -0.04 0.15 0.17 -0.04 2.97 3.21 1ne5A12 CYS 23 HB3 -0.01 -0.07 0.06 -0.04 2.97 2.91 1ne5A12 CYS 24 H -0.01 0.48 -0.15 -0.55 8.50 8.28 1ne5A12 CYS 24 HA 0.09 -0.00 0.28 -0.75 4.58 4.19 1ne5A12 CYS 24 HB2 0.02 0.05 -0.13 -0.04 2.97 2.87 1ne5A12 CYS 24 HB3 0.04 -0.03 -0.10 -0.04 2.97 2.84 1ne5A12 LYS 25 H 0.02 0.47 -0.36 -0.55 8.42 7.99 1ne5A12 LYS 25 HA 0.03 -0.00 -0.03 -0.75 4.32 3.56 1ne5A12 LYS 25 HB2 0.02 0.27 -0.02 -0.04 1.87 2.10 1ne5A12 LYS 25 HB3 0.00 0.07 0.10 -0.04 1.79 1.93 1ne5A12 LYS 25 HG2 -0.00 -0.02 -0.19 -0.04 1.46 1.21 1ne5A12 LYS 25 HG3 0.01 0.01 0.08 -0.04 1.46 1.53 1ne5A12 LYS 25 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 1ne5A12 LYS 25 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1ne5A12 LYS 25 HE2 -0.01 0.01 -0.12 -0.04 2.99 2.83 1ne5A12 LYS 25 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 1ne5A12 ASN 26 H -0.02 0.50 -0.38 -0.55 8.53 8.09 1ne5A12 ASN 26 HA -0.03 0.02 0.42 -0.75 4.76 4.42 1ne5A12 ASN 26 HB2 -0.02 0.28 0.18 -0.04 2.88 3.27 1ne5A12 ASN 26 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.68 1ne5A12 ASN 26 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 1ne5A12 ASN 26 HD22 -0.02 -0.06 -0.01 -0.04 7.74 7.62 1ne5A12 ALA 27 H -0.04 0.38 -0.34 -0.55 8.40 7.86 1ne5A12 ALA 27 HA -0.07 0.03 0.52 -0.75 4.34 4.08 1ne5A12 ALA 27 HB3 -0.05 -0.04 0.05 -0.04 1.41 1.33 1ne5A12 GLY 28 H -0.20 0.21 -0.09 -0.55 8.43 7.81 1ne5A12 GLY 28 HA2 -0.15 0.08 0.25 -0.51 4.01 3.67 1ne5A12 GLY 28 HA3 -0.30 0.12 0.84 -0.51 4.01 4.16 1ne5A12 HIS 29 H -0.11 0.19 0.15 -0.55 8.41 8.10 1ne5A12 HIS 29 HA 0.00 0.22 0.77 -0.75 4.63 4.87 1ne5A12 HIS 29 HB2 -0.00 -0.04 -0.13 -0.04 3.26 3.05 1ne5A12 HIS 29 HB3 0.00 -0.15 0.18 -0.04 3.20 3.19 1ne5A12 HIS 29 HD2 -0.01 -0.06 -0.08 -0.04 6.97 6.79 1ne5A12 HIS 29 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 1ne5A12 ASN 30 H 0.14 0.01 0.15 -0.55 8.53 8.27 1ne5A12 ASN 30 HA 0.05 0.28 0.95 -0.75 4.76 5.29 1ne5A12 ASN 30 HB2 0.05 -0.08 0.15 -0.04 2.88 2.95 1ne5A12 ASN 30 HB3 0.05 0.02 -0.00 -0.04 2.79 2.81 1ne5A12 ASN 30 HD21 0.07 -0.18 -0.21 -0.04 7.03 6.67 1ne5A12 ASN 30 HD22 0.04 0.06 -0.10 -0.04 7.74 7.70 1ne5A12 GLY 31 H 0.05 0.03 0.19 -0.55 8.43 8.15 1ne5A12 GLY 31 HA2 0.01 0.22 0.44 -0.51 4.01 4.17 1ne5A12 GLY 31 HA3 0.02 0.09 0.47 -0.51 4.01 4.08 1ne5A12 GLY 32 H -0.10 0.21 0.15 -0.55 8.43 8.14 1ne5A12 GLY 32 HA2 -0.03 0.02 0.04 -0.51 4.01 3.53 1ne5A12 GLY 32 HA3 -0.05 0.32 0.45 -0.51 4.01 4.21 1ne5A12 THR 33 H -0.05 0.65 0.16 -0.55 8.28 8.50 1ne5A12 THR 33 HA -0.14 0.04 0.77 -0.75 4.39 4.31 1ne5A12 THR 33 HB -0.01 0.04 -0.17 -0.04 4.32 4.15 1ne5A12 THR 33 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 1ne5A12 CYS 34 H -0.00 0.59 0.25 -0.55 8.50 8.79 1ne5A12 CYS 34 HA 0.02 0.36 0.86 -0.75 4.58 5.06 1ne5A12 CYS 34 HB2 0.03 0.04 -0.23 -0.04 2.97 2.77 1ne5A12 CYS 34 HB3 -0.01 0.08 -0.19 -0.04 2.97 2.80 1ne5A12 MET 35 H 0.06 0.65 0.22 -0.55 8.47 8.85 1ne5A12 MET 35 HA 0.17 0.11 1.02 -0.75 4.52 5.06 1ne5A12 MET 35 HB2 0.08 0.00 0.08 -0.04 2.15 2.27 1ne5A12 MET 35 HB3 0.13 0.04 0.01 -0.04 2.03 2.17 1ne5A12 MET 35 HG2 0.10 0.03 -0.05 -0.04 2.63 2.67 1ne5A12 MET 35 HG3 0.06 -0.01 -0.22 -0.04 2.56 2.34 1ne5A12 MET 35 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.06 1ne5A12 PHE 36 H 0.26 0.31 0.22 -0.55 8.34 8.57 1ne5A12 PHE 36 HA 0.11 0.17 0.46 -0.75 4.62 4.61 1ne5A12 PHE 36 HB2 0.05 -0.03 0.06 -0.04 3.15 3.20 1ne5A12 PHE 36 HB3 0.05 0.09 -0.09 -0.04 3.06 3.07 1ne5A12 PHE 36 HD2 -0.02 0.00 0.04 -0.04 7.28 7.27 1ne5A12 PHE 36 HE2 -0.15 -0.02 -0.00 -0.04 7.38 7.17 1ne5A12 PHE 36 HZ -0.13 -0.01 -0.01 -0.04 7.32 7.13 1ne5A12 PHE 37 H 0.14 0.43 -0.28 -0.55 8.34 8.08 1ne5A12 PHE 37 HA -0.14 0.12 -0.20 -0.75 4.62 3.64 1ne5A12 PHE 37 HB2 -0.62 0.21 -0.25 -0.04 3.15 2.45 1ne5A12 PHE 37 HB3 -0.25 -0.04 0.19 -0.04 3.06 2.91 1ne5A12 PHE 37 HD2 -0.16 -0.04 -0.15 -0.04 7.28 6.90 1ne5A12 PHE 37 HE2 -0.11 -0.04 0.01 -0.04 7.38 7.20 1ne5A12 PHE 37 HZ -0.08 -0.02 0.01 -0.04 7.32 7.19 1ne5A12 LYS 38 H 0.04 0.04 -0.81 -0.55 8.42 7.13 1ne5A12 LYS 38 HA -0.00 0.26 0.94 -0.75 4.32 4.77 1ne5A12 LYS 38 HB2 0.06 0.02 0.10 -0.04 1.87 2.01 1ne5A12 LYS 38 HB3 0.03 -0.08 0.02 -0.04 1.79 1.72 1ne5A12 LYS 38 HG2 -0.05 0.04 -0.25 -0.04 1.46 1.16 1ne5A12 LYS 38 HG3 0.06 0.27 0.03 -0.04 1.46 1.78 1ne5A12 LYS 38 HD2 0.11 -0.04 -0.01 -0.04 1.69 1.71 1ne5A12 LYS 38 HD3 0.05 -0.09 -0.02 -0.04 1.68 1.58 1ne5A12 LYS 38 HE2 -0.02 0.07 -0.02 -0.04 2.99 2.98 1ne5A12 LYS 38 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1ne5A12 CYS 39 H 0.01 0.36 0.15 -0.55 8.50 8.47 1ne5A12 CYS 39 HA 0.01 0.10 0.89 -0.75 4.58 4.83 1ne5A12 CYS 39 HB2 0.02 0.09 -0.23 -0.04 2.97 2.81 1ne5A12 CYS 39 HB3 0.01 0.12 0.11 -0.04 2.97 3.16 1ne5A12 LYS 40 H 0.00 0.52 0.23 -0.55 8.42 8.62 1ne5A12 LYS 40 HA 0.00 0.12 0.90 -0.75 4.32 4.59 1ne5A12 LYS 40 HB2 0.02 0.00 0.00 -0.04 1.87 1.85 1ne5A12 LYS 40 HB3 0.00 0.07 0.06 -0.04 1.79 1.87 1ne5A12 LYS 40 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1ne5A12 LYS 40 HG3 -0.01 -0.07 0.13 -0.04 1.46 1.47 1ne5A12 LYS 40 HD2 -0.00 -0.08 0.10 -0.04 1.69 1.68 1ne5A12 LYS 40 HD3 0.01 0.02 -0.03 -0.04 1.68 1.65 1ne5A12 LYS 40 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1ne5A12 LYS 40 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1ne5A12 CYS 41 H -0.02 0.11 0.16 -0.55 8.50 8.20 1ne5A12 CYS 41 HA -0.02 0.18 0.78 -0.75 4.58 4.76 1ne5A12 CYS 41 HB2 -0.07 0.02 0.13 -0.04 2.97 3.01 1ne5A12 CYS 41 HB3 -0.10 -0.12 0.21 -0.04 2.97 2.92 1ne5A12 ALA 42 H -0.04 0.29 0.21 -0.55 8.40 8.31 1ne5A12 ALA 42 HA -0.02 0.26 0.68 -0.75 4.34 4.51 1ne5A12 ALA 42 HB3 0.00 0.00 -0.15 -0.04 1.41 1.22