============================================================================= 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. PHE 9 1.000 -0.104 15.822 -7.992 -99.200 -91.000 HIS 13 0.900 0.308 7.327 2.612 -99.200 -91.000 HIS 19 0.900 0.663 -5.399 -7.568 -99.200 -91.000 TYR 25 0.840 5.350 -10.228 -2.494 -99.200 -91.000 TYR 29 0.840 10.704 0.054 1.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz3A7 ALA 1 HA -0.03 -0.11 0.23 -0.75 4.34 3.67 2nz3A7 ALA 1 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 2nz3A7 THR 2 H -0.10 0.06 0.10 -0.55 8.28 7.79 2nz3A7 THR 2 HA -0.58 0.10 0.49 -0.75 4.39 3.65 2nz3A7 THR 2 HB -0.42 0.01 -0.07 -0.04 4.32 3.81 2nz3A7 THR 2 HG23 -0.11 0.02 0.00 -0.04 1.22 1.09 2nz3A7 CYS 3 H -0.60 0.16 0.09 -0.55 8.50 7.61 2nz3A7 CYS 3 HA -0.05 0.12 0.42 -0.75 4.58 4.31 2nz3A7 CYS 3 HB2 0.11 0.04 0.17 -0.04 2.97 3.25 2nz3A7 CYS 3 HB3 0.03 0.17 0.23 -0.04 2.97 3.36 2nz3A7 ASP 4 H -0.08 0.78 -0.27 -0.55 8.40 8.28 2nz3A7 ASP 4 HA 0.01 -0.06 0.56 -0.75 4.63 4.38 2nz3A7 ASP 4 HB2 -0.03 -0.01 -0.09 -0.04 2.71 2.53 2nz3A7 ASP 4 HB3 -0.04 0.10 0.04 -0.04 2.70 2.77 2nz3A7 LEU 5 H 0.02 -0.01 -0.00 -0.55 8.37 7.83 2nz3A7 LEU 5 HA 0.00 0.12 0.45 -0.75 4.35 4.17 2nz3A7 LEU 5 HB2 0.01 0.15 -0.45 -0.04 1.64 1.31 2nz3A7 LEU 5 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.53 2nz3A7 LEU 5 HG 0.01 0.21 -0.05 -0.04 1.64 1.77 2nz3A7 LEU 5 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 2nz3A7 LEU 5 HD23 0.00 0.04 0.06 -0.04 0.89 0.95 2nz3A7 ALA 6 H 0.07 0.11 0.10 -0.55 8.40 8.13 2nz3A7 ALA 6 HA 0.12 0.17 0.58 -0.75 4.34 4.45 2nz3A7 ALA 6 HB3 0.32 0.02 0.06 -0.04 1.41 1.77 2nz3A7 SER 7 H -0.04 0.47 0.05 -0.55 8.46 8.40 2nz3A7 SER 7 HA -0.10 -0.06 0.23 -0.75 4.49 3.80 2nz3A7 SER 7 HB2 -0.17 0.01 0.07 -0.04 3.95 3.82 2nz3A7 SER 7 HB3 -0.13 0.02 0.00 -0.04 3.93 3.78 2nz3A7 ILE 8 H -0.13 0.11 0.07 -0.55 8.25 7.75 2nz3A7 ILE 8 HA -0.11 0.03 0.43 -0.75 4.18 3.77 2nz3A7 ILE 8 HB -0.53 0.25 0.27 -0.04 1.89 1.85 2nz3A7 ILE 8 HG12 -0.12 0.03 -0.03 -0.04 1.49 1.33 2nz3A7 ILE 8 HG13 -0.11 -0.01 0.02 -0.04 1.21 1.07 2nz3A7 ILE 8 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.72 2nz3A7 ILE 8 HD13 -0.18 -0.04 -0.32 -0.04 0.88 0.31 2nz3A7 PHE 9 H -0.89 0.58 0.00 -0.55 8.34 7.48 2nz3A7 PHE 9 HA 0.01 0.13 0.72 -0.75 4.62 4.73 2nz3A7 PHE 9 HB2 0.00 -0.05 0.21 -0.04 3.15 3.27 2nz3A7 PHE 9 HB3 0.00 -0.03 0.09 -0.04 3.06 3.08 2nz3A7 PHE 9 HD2 0.00 -0.02 -0.08 -0.04 7.28 7.15 2nz3A7 PHE 9 HE2 -0.00 -0.07 -0.03 -0.04 7.38 7.24 2nz3A7 PHE 9 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 2nz3A7 ASN 10 H 0.05 0.08 -0.98 -0.55 8.53 7.13 2nz3A7 ASN 10 HA 0.14 -0.07 0.41 -0.75 4.76 4.49 2nz3A7 ASN 10 HB2 0.05 0.06 0.06 -0.04 2.88 3.01 2nz3A7 ASN 10 HB3 0.02 -0.11 -0.27 -0.04 2.79 2.39 2nz3A7 ASN 10 HD21 0.05 0.04 -0.14 -0.04 7.03 6.94 2nz3A7 ASN 10 HD22 0.01 -0.09 -0.14 -0.04 7.74 7.47 2nz3A7 VAL 11 H 0.09 0.12 0.24 -0.55 8.24 8.13 2nz3A7 VAL 11 HA 0.07 -0.03 0.48 -0.75 4.13 3.90 2nz3A7 VAL 11 HB 0.08 0.27 0.34 -0.04 2.12 2.78 2nz3A7 VAL 11 HG13 0.05 -0.07 0.09 -0.04 0.97 0.99 2nz3A7 VAL 11 HG23 0.03 0.05 0.19 -0.04 0.95 1.18 2nz3A7 ASN 12 H 0.05 0.17 0.28 -0.55 8.53 8.48 2nz3A7 ASN 12 HA -0.01 0.21 0.33 -0.75 4.76 4.53 2nz3A7 ASN 12 HB2 -0.08 -0.02 0.17 -0.04 2.88 2.90 2nz3A7 ASN 12 HB3 -0.01 0.18 0.18 -0.04 2.79 3.10 2nz3A7 ASN 12 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 2nz3A7 ASN 12 HD22 -0.01 0.14 0.08 -0.04 7.74 7.91 2nz3A7 HIS 13 H 0.09 -0.01 -0.80 -0.55 8.41 7.15 2nz3A7 HIS 13 HA 0.00 -0.08 0.20 -0.75 4.63 4.00 2nz3A7 HIS 13 HB2 0.02 0.07 0.16 -0.04 3.26 3.48 2nz3A7 HIS 13 HB3 0.01 0.04 0.05 -0.04 3.20 3.25 2nz3A7 HIS 13 HD2 0.02 0.04 0.05 -0.04 6.97 7.03 2nz3A7 HIS 13 HE1 0.01 -0.01 -0.13 -0.04 7.75 7.58 2nz3A7 ALA 14 H -0.08 -0.31 -0.44 -0.55 8.40 7.03 2nz3A7 ALA 14 HA -0.02 0.19 0.61 -0.75 4.34 4.36 2nz3A7 ALA 14 HB3 -0.14 0.11 -0.04 -0.04 1.41 1.30 2nz3A7 LEU 15 H -0.06 0.07 0.03 -0.55 8.37 7.86 2nz3A7 LEU 15 HA -0.00 0.21 0.50 -0.75 4.35 4.30 2nz3A7 LEU 15 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 2nz3A7 LEU 15 HB3 -0.02 -0.09 0.13 -0.04 1.64 1.62 2nz3A7 LEU 15 HG 0.01 0.03 0.06 -0.04 1.64 1.69 2nz3A7 LEU 15 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 2nz3A7 LEU 15 HD23 -0.00 0.00 -0.15 -0.04 0.89 0.70 2nz3A7 CYS 16 H -0.01 -0.09 -0.08 -0.55 8.50 7.77 2nz3A7 CYS 16 HA -0.01 0.17 0.37 -0.75 4.58 4.35 2nz3A7 CYS 16 HB2 -0.03 0.15 -0.04 -0.04 2.97 3.01 2nz3A7 CYS 16 HB3 -0.02 0.04 0.10 -0.04 2.97 3.05 2nz3A7 ALA 17 H 0.02 0.01 -0.39 -0.55 8.40 7.49 2nz3A7 ALA 17 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 2nz3A7 ALA 17 HB3 0.05 -0.05 0.05 -0.04 1.41 1.42 2nz3A7 ALA 18 H 0.03 0.33 -0.42 -0.55 8.40 7.80 2nz3A7 ALA 18 HA 0.04 0.05 0.35 -0.75 4.34 4.02 2nz3A7 ALA 18 HB3 0.02 0.02 0.11 -0.04 1.41 1.53 2nz3A7 HIS 19 H 0.12 0.35 -0.30 -0.55 8.41 8.04 2nz3A7 HIS 19 HA 0.01 0.04 0.36 -0.75 4.63 4.29 2nz3A7 HIS 19 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 2nz3A7 HIS 19 HB3 -0.02 0.14 0.11 -0.04 3.20 3.39 2nz3A7 HIS 19 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 2nz3A7 HIS 19 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.58 2nz3A7 CYS 20 H 0.15 0.19 -0.29 -0.55 8.50 8.00 2nz3A7 CYS 20 HA 0.12 0.08 0.43 -0.75 4.58 4.45 2nz3A7 CYS 20 HB2 0.10 -0.00 0.13 -0.04 2.97 3.15 2nz3A7 CYS 20 HB3 0.11 0.06 0.00 -0.04 2.97 3.10 2nz3A7 ILE 21 H 0.10 0.79 -0.00 -0.55 8.25 8.58 2nz3A7 ILE 21 HA 0.09 0.37 0.43 -0.75 4.18 4.32 2nz3A7 ILE 21 HB 0.04 0.00 0.09 -0.04 1.89 1.99 2nz3A7 ILE 21 HG12 0.07 0.15 -0.04 -0.04 1.49 1.62 2nz3A7 ILE 21 HG13 0.07 0.07 -0.15 -0.04 1.21 1.17 2nz3A7 ILE 21 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.82 2nz3A7 ILE 21 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 2nz3A7 ALA 22 H 0.03 0.58 -0.32 -0.55 8.40 8.14 2nz3A7 ALA 22 HA 0.00 -0.00 0.40 -0.75 4.34 3.99 2nz3A7 ALA 22 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 2nz3A7 ARG 23 H 0.06 0.35 -0.31 -0.55 8.46 8.01 2nz3A7 ARG 23 HA 0.04 0.07 0.59 -0.75 4.34 4.28 2nz3A7 ARG 23 HB2 0.25 0.09 0.16 -0.04 1.90 2.37 2nz3A7 ARG 23 HB3 0.31 -0.07 0.19 -0.04 1.80 2.20 2nz3A7 ARG 23 HG2 0.01 -0.02 0.02 -0.04 1.67 1.63 2nz3A7 ARG 23 HG3 -0.12 0.05 0.02 -0.04 1.67 1.58 2nz3A7 ARG 23 HD2 -0.06 -0.05 0.01 -0.04 3.22 3.08 2nz3A7 ARG 23 HD3 -0.05 0.00 0.01 -0.04 3.22 3.14 2nz3A7 ARG 24 H 0.03 0.38 -0.87 -0.55 8.46 7.45 2nz3A7 ARG 24 HA -0.04 0.07 0.29 -0.75 4.34 3.90 2nz3A7 ARG 24 HB2 -0.20 0.20 0.18 -0.04 1.90 2.05 2nz3A7 ARG 24 HB3 -0.14 -0.09 0.20 -0.04 1.80 1.72 2nz3A7 ARG 24 HG2 -0.04 0.03 -0.24 -0.04 1.67 1.37 2nz3A7 ARG 24 HG3 -0.06 -0.07 -0.03 -0.04 1.67 1.46 2nz3A7 ARG 24 HD2 -0.04 -0.06 0.02 -0.04 3.22 3.10 2nz3A7 ARG 24 HD3 -0.03 0.14 0.06 -0.04 3.22 3.35 2nz3A7 TYR 25 H 0.13 0.30 -0.04 -0.55 8.29 8.13 2nz3A7 TYR 25 HA 0.03 0.17 0.83 -0.75 4.56 4.84 2nz3A7 TYR 25 HB2 0.04 -0.06 -0.25 -0.04 3.06 2.75 2nz3A7 TYR 25 HB3 0.05 -0.17 0.03 -0.04 2.98 2.85 2nz3A7 TYR 25 HD2 0.03 -0.00 -0.19 -0.04 7.15 6.94 2nz3A7 TYR 25 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 2nz3A7 ARG 26 H 0.19 0.16 0.10 -0.55 8.46 8.36 2nz3A7 ARG 26 HA 0.08 0.11 0.42 -0.75 4.34 4.20 2nz3A7 ARG 26 HB2 0.08 0.00 0.10 -0.04 1.90 2.04 2nz3A7 ARG 26 HB3 0.12 0.03 0.00 -0.04 1.80 1.91 2nz3A7 ARG 26 HG2 0.05 -0.01 -0.04 -0.04 1.67 1.63 2nz3A7 ARG 26 HG3 0.07 0.02 -0.04 -0.04 1.67 1.68 2nz3A7 ARG 26 HD2 0.03 -0.01 0.00 -0.04 3.22 3.21 2nz3A7 ARG 26 HD3 0.04 0.03 0.04 -0.04 3.22 3.30 2nz3A7 GLY 27 H 0.17 0.04 -0.14 -0.55 8.43 7.96 2nz3A7 GLY 27 HA2 0.09 0.02 0.26 -0.51 4.01 3.87 2nz3A7 GLY 27 HA3 0.09 0.17 0.86 -0.51 4.01 4.62 2nz3A7 GLY 28 H 0.06 0.05 0.09 -0.55 8.43 8.08 2nz3A7 GLY 28 HA2 -0.02 0.61 0.69 -0.51 4.01 4.78 2nz3A7 GLY 28 HA3 -0.02 -0.14 -0.16 -0.51 4.01 3.18 2nz3A7 TYR 29 H -0.37 0.33 0.07 -0.55 8.29 7.76 2nz3A7 TYR 29 HA 0.03 0.17 0.72 -0.75 4.56 4.72 2nz3A7 TYR 29 HB2 0.02 0.08 -0.02 -0.04 3.06 3.09 2nz3A7 TYR 29 HB3 0.02 0.07 -0.17 -0.04 2.98 2.87 2nz3A7 TYR 29 HD2 0.02 0.06 -0.24 -0.04 7.15 6.94 2nz3A7 TYR 29 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.74 2nz3A7 CYS 30 H 0.10 0.24 0.07 -0.55 8.50 8.36 2nz3A7 CYS 30 HA -0.02 0.07 0.20 -0.75 4.58 4.08 2nz3A7 CYS 30 HB2 0.02 0.09 0.02 -0.04 2.97 3.07 2nz3A7 CYS 30 HB3 -0.00 -0.05 -0.11 -0.04 2.97 2.77 2nz3A7 ASN 31 H -0.02 0.25 0.19 -0.55 8.53 8.40 2nz3A7 ASN 31 HA 0.11 0.26 0.64 -0.75 4.76 5.02 2nz3A7 ASN 31 HB2 0.04 -0.14 0.25 -0.04 2.88 3.00 2nz3A7 ASN 31 HB3 0.02 0.14 0.13 -0.04 2.79 3.04 2nz3A7 ASN 31 HD21 -0.05 0.09 0.05 -0.04 7.03 7.09 2nz3A7 ASN 31 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 2nz3A7 SER 32 H 0.03 0.16 0.17 -0.55 8.46 8.27 2nz3A7 SER 32 HA 0.02 0.20 0.46 -0.75 4.49 4.42 2nz3A7 SER 32 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 2nz3A7 SER 32 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 2nz3A7 LYS 33 H 0.00 0.03 -0.08 -0.55 8.42 7.81 2nz3A7 LYS 33 HA 0.00 0.24 0.56 -0.75 4.32 4.36 2nz3A7 LYS 33 HB2 -0.01 -0.09 0.03 -0.04 1.87 1.77 2nz3A7 LYS 33 HB3 -0.00 0.05 0.12 -0.04 1.79 1.93 2nz3A7 LYS 33 HG2 -0.00 0.03 0.01 -0.04 1.46 1.47 2nz3A7 LYS 33 HG3 0.00 0.08 -0.03 -0.04 1.46 1.47 2nz3A7 LYS 33 HD2 0.01 -0.16 0.01 -0.04 1.69 1.50 2nz3A7 LYS 33 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2nz3A7 LYS 33 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 2nz3A7 LYS 33 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2nz3A7 ALA 34 H 0.00 0.26 -1.11 -0.55 8.40 7.01 2nz3A7 ALA 34 HA -0.00 0.14 0.09 -0.75 4.34 3.82 2nz3A7 ALA 34 HB3 -0.00 0.02 -0.25 -0.04 1.41 1.14 2nz3A7 VAL 35 H -0.02 -0.09 -0.43 -0.55 8.24 7.15 2nz3A7 VAL 35 HA -0.02 0.14 0.56 -0.75 4.13 4.06 2nz3A7 VAL 35 HB -0.05 -0.08 0.02 -0.04 2.12 1.96 2nz3A7 VAL 35 HG13 -0.06 0.02 -0.21 -0.04 0.97 0.69 2nz3A7 VAL 35 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.81 2nz3A7 CYS 36 H -0.03 0.15 0.09 -0.55 8.50 8.16 2nz3A7 CYS 36 HA -0.08 0.17 0.20 -0.75 4.58 4.12 2nz3A7 CYS 36 HB2 0.02 0.02 0.04 -0.04 2.97 3.01 2nz3A7 CYS 36 HB3 -0.03 -0.00 0.17 -0.04 2.97 3.07 2nz3A7 VAL 37 H -0.37 0.76 0.24 -0.55 8.24 8.33 2nz3A7 VAL 37 HA -0.21 0.04 0.46 -0.75 4.13 3.66 2nz3A7 VAL 37 HB -1.39 0.03 0.22 -0.04 2.12 0.95 2nz3A7 VAL 37 HG13 -0.14 0.02 -0.13 -0.04 0.97 0.68 2nz3A7 VAL 37 HG23 -0.23 0.02 0.03 -0.04 0.95 0.73 2nz3A7 CYS 38 H -0.13 0.22 0.19 -0.55 8.50 8.23 2nz3A7 CYS 38 HA -0.03 0.14 0.16 -0.75 4.58 4.10 2nz3A7 CYS 38 HB2 -0.07 0.00 -0.09 -0.04 2.97 2.77 2nz3A7 CYS 38 HB3 -0.08 0.02 -0.10 -0.04 2.97 2.77 2nz3A7 ARG 39 H 0.06 0.78 0.19 -0.55 8.46 8.94 2nz3A7 ARG 39 HA 0.02 0.04 0.49 -0.75 4.34 4.13 2nz3A7 ARG 39 HB2 0.18 -0.20 0.18 -0.04 1.90 2.02 2nz3A7 ARG 39 HB3 0.15 0.04 0.06 -0.04 1.80 2.01 2nz3A7 ARG 39 HG2 0.24 -0.01 0.02 -0.04 1.67 1.88 2nz3A7 ARG 39 HG3 0.21 0.41 0.22 -0.04 1.67 2.47 2nz3A7 ARG 39 HD2 0.16 -0.22 0.07 -0.04 3.22 3.19 2nz3A7 ARG 39 HD3 0.13 0.01 0.02 -0.04 3.22 3.35 2nz3A7 ASN 40 H -0.12 0.23 0.11 -0.55 8.53 8.20 2nz3A7 ASN 40 HA -0.99 0.26 0.68 -0.75 4.76 3.95 2nz3A7 ASN 40 HB2 -0.18 0.03 -0.25 -0.04 2.88 2.43 2nz3A7 ASN 40 HB3 -0.14 -0.00 0.03 -0.04 2.79 2.64 2nz3A7 ASN 40 HD21 -0.02 -0.02 -0.10 -0.04 7.03 6.85 2nz3A7 ASN 40 HD22 0.09 0.00 -0.03 -0.04 7.74 7.76