============================================================================= 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 4.340 11.489 -5.872 -99.200 -91.000 HIS 13 0.900 -1.083 6.610 1.992 -99.200 -91.000 HIS 19 0.900 -0.278 -5.115 -7.466 -99.200 -91.000 TYR 25 0.840 6.047 -10.156 -1.992 -99.200 -91.000 TYR 29 0.840 10.338 0.134 2.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz3A4 ALA 1 HA 0.02 -0.10 0.21 -0.75 4.34 3.72 2nz3A4 ALA 1 HB3 0.04 -0.01 -0.00 -0.04 1.41 1.40 2nz3A4 THR 2 H -0.05 0.08 0.09 -0.55 8.28 7.84 2nz3A4 THR 2 HA -0.34 0.06 0.48 -0.75 4.39 3.85 2nz3A4 THR 2 HB -0.07 0.02 -0.02 -0.04 4.32 4.22 2nz3A4 THR 2 HG23 -0.13 0.02 0.01 -0.04 1.22 1.08 2nz3A4 CYS 3 H -0.11 0.17 0.12 -0.55 8.50 8.13 2nz3A4 CYS 3 HA 0.01 0.17 0.51 -0.75 4.58 4.51 2nz3A4 CYS 3 HB2 0.05 -0.04 0.12 -0.04 2.97 3.06 2nz3A4 CYS 3 HB3 0.01 0.03 0.10 -0.04 2.97 3.08 2nz3A4 ASP 4 H 0.00 0.56 -0.31 -0.55 8.40 8.10 2nz3A4 ASP 4 HA 0.01 0.06 0.27 -0.75 4.63 4.22 2nz3A4 ASP 4 HB2 0.04 0.13 -0.10 -0.04 2.71 2.74 2nz3A4 ASP 4 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 2nz3A4 LEU 5 H 0.06 0.20 0.17 -0.55 8.37 8.25 2nz3A4 LEU 5 HA 0.02 0.11 0.47 -0.75 4.35 4.19 2nz3A4 LEU 5 HB2 0.09 0.08 0.16 -0.04 1.64 1.93 2nz3A4 LEU 5 HB3 0.02 -0.05 0.24 -0.04 1.64 1.81 2nz3A4 LEU 5 HG 0.03 -0.01 0.05 -0.04 1.64 1.67 2nz3A4 LEU 5 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2nz3A4 LEU 5 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 2nz3A4 ALA 6 H 0.08 0.35 -1.23 -0.55 8.40 7.06 2nz3A4 ALA 6 HA 0.48 0.05 0.43 -0.75 4.34 4.55 2nz3A4 ALA 6 HB3 0.20 0.08 -0.01 -0.04 1.41 1.63 2nz3A4 SER 7 H -0.13 0.57 -0.38 -0.55 8.46 7.97 2nz3A4 SER 7 HA -0.04 0.15 0.50 -0.75 4.49 4.35 2nz3A4 SER 7 HB2 -0.08 0.03 -0.03 -0.04 3.95 3.82 2nz3A4 SER 7 HB3 -0.06 0.04 -0.00 -0.04 3.93 3.86 2nz3A4 ILE 8 H -0.39 0.13 0.07 -0.55 8.25 7.51 2nz3A4 ILE 8 HA -0.12 0.17 0.57 -0.75 4.18 4.05 2nz3A4 ILE 8 HB -0.51 -0.02 0.11 -0.04 1.89 1.43 2nz3A4 ILE 8 HG12 -0.13 0.05 0.02 -0.04 1.49 1.38 2nz3A4 ILE 8 HG13 -0.24 -0.05 0.08 -0.04 1.21 0.96 2nz3A4 ILE 8 HG23 -0.09 0.01 -0.00 -0.04 0.93 0.81 2nz3A4 ILE 8 HD13 -0.15 0.02 0.03 -0.04 0.88 0.74 2nz3A4 PHE 9 H -0.77 0.10 -0.14 -0.55 8.34 6.98 2nz3A4 PHE 9 HA 0.01 0.21 0.79 -0.75 4.62 4.88 2nz3A4 PHE 9 HB2 0.00 -0.04 0.20 -0.04 3.15 3.27 2nz3A4 PHE 9 HB3 -0.00 0.06 0.04 -0.04 3.06 3.12 2nz3A4 PHE 9 HD2 0.00 -0.00 -0.10 -0.04 7.28 7.14 2nz3A4 PHE 9 HE2 -0.01 0.05 -0.07 -0.04 7.38 7.31 2nz3A4 PHE 9 HZ -0.01 0.06 0.00 -0.04 7.32 7.33 2nz3A4 ASN 10 H 0.09 0.37 -0.72 -0.55 8.53 7.74 2nz3A4 ASN 10 HA 0.17 0.15 0.36 -0.75 4.76 4.69 2nz3A4 ASN 10 HB2 0.05 0.27 0.11 -0.04 2.88 3.27 2nz3A4 ASN 10 HB3 0.09 -0.07 0.02 -0.04 2.79 2.79 2nz3A4 ASN 10 HD21 0.01 0.15 0.06 -0.04 7.03 7.20 2nz3A4 ASN 10 HD22 -0.03 -0.06 0.01 -0.04 7.74 7.61 2nz3A4 VAL 11 H 0.13 0.17 -0.33 -0.55 8.24 7.66 2nz3A4 VAL 11 HA 0.08 0.00 0.42 -0.75 4.13 3.88 2nz3A4 VAL 11 HB 0.03 -0.08 0.11 -0.04 2.12 2.14 2nz3A4 VAL 11 HG13 0.05 0.03 0.06 -0.04 0.97 1.06 2nz3A4 VAL 11 HG23 0.07 0.04 -0.08 -0.04 0.95 0.94 2nz3A4 ASN 12 H 0.14 0.53 -0.62 -0.55 8.53 8.02 2nz3A4 ASN 12 HA -0.00 -0.02 0.42 -0.75 4.76 4.40 2nz3A4 ASN 12 HB2 -0.11 -0.11 0.21 -0.04 2.88 2.83 2nz3A4 ASN 12 HB3 -0.07 -0.01 0.13 -0.04 2.79 2.80 2nz3A4 ASN 12 HD21 -0.33 0.13 0.09 -0.04 7.03 6.89 2nz3A4 ASN 12 HD22 -0.52 -0.15 0.15 -0.04 7.74 7.18 2nz3A4 HIS 13 H 0.05 0.07 -0.83 -0.55 8.41 7.15 2nz3A4 HIS 13 HA 0.01 0.17 0.76 -0.75 4.63 4.82 2nz3A4 HIS 13 HB2 0.02 0.21 0.13 -0.04 3.26 3.60 2nz3A4 HIS 13 HB3 0.03 -0.06 -0.20 -0.04 3.20 2.93 2nz3A4 HIS 13 HD2 0.03 0.21 -0.15 -0.04 6.97 7.01 2nz3A4 HIS 13 HE1 0.03 -0.06 -0.05 -0.04 7.75 7.63 2nz3A4 ALA 14 H -0.42 0.01 0.17 -0.55 8.40 7.60 2nz3A4 ALA 14 HA -0.25 0.31 0.98 -0.75 4.34 4.64 2nz3A4 ALA 14 HB3 -0.45 0.02 0.10 -0.04 1.41 1.04 2nz3A4 LEU 15 H -0.11 0.13 0.28 -0.55 8.37 8.12 2nz3A4 LEU 15 HA -0.02 0.11 0.47 -0.75 4.35 4.16 2nz3A4 LEU 15 HB2 -0.01 -0.03 0.25 -0.04 1.64 1.81 2nz3A4 LEU 15 HB3 0.00 0.05 -0.02 -0.04 1.64 1.63 2nz3A4 LEU 15 HG 0.01 0.03 0.05 -0.04 1.64 1.68 2nz3A4 LEU 15 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2nz3A4 LEU 15 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2nz3A4 CYS 16 H -0.03 0.42 -0.02 -0.55 8.50 8.32 2nz3A4 CYS 16 HA -0.02 0.09 0.31 -0.75 4.58 4.20 2nz3A4 CYS 16 HB2 -0.03 -0.00 0.03 -0.04 2.97 2.93 2nz3A4 CYS 16 HB3 -0.02 -0.02 -0.23 -0.04 2.97 2.66 2nz3A4 ALA 17 H -0.02 0.14 -0.51 -0.55 8.40 7.47 2nz3A4 ALA 17 HA 0.02 -0.07 0.20 -0.75 4.34 3.73 2nz3A4 ALA 17 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 2nz3A4 ALA 18 H -0.00 0.55 -0.26 -0.55 8.40 8.14 2nz3A4 ALA 18 HA 0.01 0.04 0.34 -0.75 4.34 3.98 2nz3A4 ALA 18 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 2nz3A4 HIS 19 H 0.11 0.52 -0.24 -0.55 8.41 8.26 2nz3A4 HIS 19 HA 0.01 0.03 0.38 -0.75 4.63 4.30 2nz3A4 HIS 19 HB2 -0.01 -0.00 0.09 -0.04 3.26 3.30 2nz3A4 HIS 19 HB3 -0.01 0.11 0.08 -0.04 3.20 3.34 2nz3A4 HIS 19 HD2 -0.00 -0.01 -0.00 -0.04 6.97 6.91 2nz3A4 HIS 19 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.64 2nz3A4 CYS 20 H 0.12 0.32 -0.34 -0.55 8.50 8.05 2nz3A4 CYS 20 HA 0.14 0.03 0.37 -0.75 4.58 4.37 2nz3A4 CYS 20 HB2 0.05 0.06 0.01 -0.04 2.97 3.05 2nz3A4 CYS 20 HB3 -0.00 -0.03 -0.20 -0.04 2.97 2.69 2nz3A4 ILE 21 H 0.06 0.69 -0.15 -0.55 8.25 8.30 2nz3A4 ILE 21 HA 0.09 0.31 0.11 -0.75 4.18 3.94 2nz3A4 ILE 21 HB 0.02 0.06 0.06 -0.04 1.89 1.99 2nz3A4 ILE 21 HG12 0.05 0.31 -0.33 -0.04 1.49 1.49 2nz3A4 ILE 21 HG13 0.04 0.22 -0.19 -0.04 1.21 1.24 2nz3A4 ILE 21 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.88 2nz3A4 ILE 21 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.76 2nz3A4 ALA 22 H 0.00 0.44 -0.40 -0.55 8.40 7.89 2nz3A4 ALA 22 HA -0.02 0.01 0.39 -0.75 4.34 3.96 2nz3A4 ALA 22 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 2nz3A4 ARG 23 H 0.04 0.33 -0.41 -0.55 8.46 7.87 2nz3A4 ARG 23 HA 0.01 0.05 0.49 -0.75 4.34 4.15 2nz3A4 ARG 23 HB2 0.37 0.09 0.12 -0.04 1.90 2.43 2nz3A4 ARG 23 HB3 0.21 -0.05 0.19 -0.04 1.80 2.11 2nz3A4 ARG 23 HG2 -0.06 0.27 0.10 -0.04 1.67 1.94 2nz3A4 ARG 23 HG3 0.11 -0.12 0.03 -0.04 1.67 1.65 2nz3A4 ARG 23 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2nz3A4 ARG 23 HD3 -0.11 -0.00 -0.12 -0.04 3.22 2.94 2nz3A4 ARG 24 H -0.00 0.31 -1.05 -0.55 8.46 7.17 2nz3A4 ARG 24 HA -0.06 0.05 0.30 -0.75 4.34 3.88 2nz3A4 ARG 24 HB2 -0.20 0.18 0.10 -0.04 1.90 1.94 2nz3A4 ARG 24 HB3 -0.15 -0.08 0.22 -0.04 1.80 1.75 2nz3A4 ARG 24 HG2 -0.05 -0.00 0.04 -0.04 1.67 1.61 2nz3A4 ARG 24 HG3 -0.06 0.02 -0.19 -0.04 1.67 1.40 2nz3A4 ARG 24 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.09 2nz3A4 ARG 24 HD3 -0.07 -0.00 -0.02 -0.04 3.22 3.08 2nz3A4 TYR 25 H 0.10 0.28 -0.11 -0.55 8.29 8.02 2nz3A4 TYR 25 HA 0.01 0.19 0.86 -0.75 4.56 4.87 2nz3A4 TYR 25 HB2 0.02 0.27 -0.30 -0.04 3.06 3.01 2nz3A4 TYR 25 HB3 0.03 -0.29 -0.02 -0.04 2.98 2.66 2nz3A4 TYR 25 HD2 0.02 -0.11 -0.02 -0.04 7.15 6.99 2nz3A4 TYR 25 HE2 0.02 -0.11 0.06 -0.04 6.85 6.78 2nz3A4 ARG 26 H 0.23 0.14 0.09 -0.55 8.46 8.36 2nz3A4 ARG 26 HA 0.07 0.17 0.57 -0.75 4.34 4.40 2nz3A4 ARG 26 HB2 0.11 -0.03 0.04 -0.04 1.90 1.97 2nz3A4 ARG 26 HB3 0.07 0.01 -0.01 -0.04 1.80 1.83 2nz3A4 ARG 26 HG2 0.10 0.00 0.03 -0.04 1.67 1.76 2nz3A4 ARG 26 HG3 0.06 -0.00 -0.00 -0.04 1.67 1.68 2nz3A4 ARG 26 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.19 2nz3A4 ARG 26 HD3 0.04 0.06 -0.19 -0.04 3.22 3.10 2nz3A4 GLY 27 H 0.12 0.09 -0.05 -0.55 8.43 8.04 2nz3A4 GLY 27 HA2 0.06 0.14 0.21 -0.51 4.01 3.91 2nz3A4 GLY 27 HA3 0.06 0.20 0.79 -0.51 4.01 4.55 2nz3A4 GLY 28 H 0.05 0.32 0.12 -0.55 8.43 8.38 2nz3A4 GLY 28 HA2 -0.01 0.24 0.74 -0.51 4.01 4.47 2nz3A4 GLY 28 HA3 -0.04 -0.05 0.02 -0.51 4.01 3.43 2nz3A4 TYR 29 H -0.30 0.48 0.01 -0.55 8.29 7.94 2nz3A4 TYR 29 HA 0.02 0.23 0.93 -0.75 4.56 4.98 2nz3A4 TYR 29 HB2 0.01 0.07 -0.01 -0.04 3.06 3.09 2nz3A4 TYR 29 HB3 0.01 0.01 -0.12 -0.04 2.98 2.84 2nz3A4 TYR 29 HD2 -0.00 0.02 -0.21 -0.04 7.15 6.91 2nz3A4 TYR 29 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.75 2nz3A4 CYS 30 H 0.09 0.21 0.09 -0.55 8.50 8.35 2nz3A4 CYS 30 HA -0.09 0.30 0.50 -0.75 4.58 4.54 2nz3A4 CYS 30 HB2 0.03 0.03 0.04 -0.04 2.97 3.03 2nz3A4 CYS 30 HB3 -0.01 -0.10 -0.24 -0.04 2.97 2.58 2nz3A4 ASN 31 H -0.07 0.46 0.27 -0.55 8.53 8.64 2nz3A4 ASN 31 HA 0.11 0.20 0.48 -0.75 4.76 4.80 2nz3A4 ASN 31 HB2 0.03 -0.08 0.23 -0.04 2.88 3.02 2nz3A4 ASN 31 HB3 -0.03 0.15 0.16 -0.04 2.79 3.03 2nz3A4 ASN 31 HD21 -0.01 0.08 0.07 -0.04 7.03 7.13 2nz3A4 ASN 31 HD22 -0.03 0.05 0.01 -0.04 7.74 7.73 2nz3A4 SER 32 H 0.03 0.17 0.16 -0.55 8.46 8.27 2nz3A4 SER 32 HA 0.02 0.17 0.44 -0.75 4.49 4.37 2nz3A4 SER 32 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 2nz3A4 SER 32 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 2nz3A4 LYS 33 H -0.00 0.05 -0.13 -0.55 8.42 7.78 2nz3A4 LYS 33 HA 0.01 0.18 0.46 -0.75 4.32 4.21 2nz3A4 LYS 33 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 2nz3A4 LYS 33 HB3 -0.01 0.06 0.12 -0.04 1.79 1.91 2nz3A4 LYS 33 HG2 -0.00 -0.07 0.00 -0.04 1.46 1.34 2nz3A4 LYS 33 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 2nz3A4 LYS 33 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2nz3A4 LYS 33 HD3 0.01 0.04 -0.09 -0.04 1.68 1.60 2nz3A4 LYS 33 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2nz3A4 LYS 33 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2nz3A4 ALA 34 H -0.00 0.31 -1.15 -0.55 8.40 7.01 2nz3A4 ALA 34 HA -0.01 0.12 0.07 -0.75 4.34 3.76 2nz3A4 ALA 34 HB3 0.03 0.04 -0.11 -0.04 1.41 1.32 2nz3A4 VAL 35 H -0.07 -0.06 -0.31 -0.55 8.24 7.25 2nz3A4 VAL 35 HA -0.23 0.21 0.80 -0.75 4.13 4.16 2nz3A4 VAL 35 HB -0.10 -0.10 -0.01 -0.04 2.12 1.87 2nz3A4 VAL 35 HG13 -0.14 0.02 -0.10 -0.04 0.97 0.71 2nz3A4 VAL 35 HG23 -0.10 0.03 -0.20 -0.04 0.95 0.64 2nz3A4 CYS 36 H -0.19 0.17 0.10 -0.55 8.50 8.03 2nz3A4 CYS 36 HA -0.13 0.08 0.16 -0.75 4.58 3.94 2nz3A4 CYS 36 HB2 -0.09 0.23 0.14 -0.04 2.97 3.21 2nz3A4 CYS 36 HB3 -0.12 -0.05 0.16 -0.04 2.97 2.91 2nz3A4 VAL 37 H -0.33 0.72 0.23 -0.55 8.24 8.31 2nz3A4 VAL 37 HA -0.24 0.10 0.65 -0.75 4.13 3.88 2nz3A4 VAL 37 HB -1.31 0.06 0.31 -0.04 2.12 1.13 2nz3A4 VAL 37 HG13 -0.25 0.00 -0.02 -0.04 0.97 0.67 2nz3A4 VAL 37 HG23 -0.24 0.02 0.09 -0.04 0.95 0.78 2nz3A4 CYS 38 H -0.17 0.41 -0.02 -0.55 8.50 8.17 2nz3A4 CYS 38 HA -0.11 0.05 0.69 -0.75 4.58 4.45 2nz3A4 CYS 38 HB2 -0.10 0.05 -0.04 -0.04 2.97 2.83 2nz3A4 CYS 38 HB3 -0.10 -0.05 -0.05 -0.04 2.97 2.73 2nz3A4 ARG 39 H -0.06 0.75 0.35 -0.55 8.46 8.95 2nz3A4 ARG 39 HA -0.16 0.17 0.60 -0.75 4.34 4.19 2nz3A4 ARG 39 HB2 0.01 -0.08 0.21 -0.04 1.90 1.99 2nz3A4 ARG 39 HB3 -0.09 0.01 0.24 -0.04 1.80 1.93 2nz3A4 ARG 39 HG2 0.13 -0.05 0.04 -0.04 1.67 1.75 2nz3A4 ARG 39 HG3 0.06 0.04 -0.00 -0.04 1.67 1.72 2nz3A4 ARG 39 HD2 0.31 0.04 -0.02 -0.04 3.22 3.51 2nz3A4 ARG 39 HD3 0.03 -0.03 0.16 -0.04 3.22 3.34 2nz3A4 ASN 40 H -0.19 0.03 -0.95 -0.55 8.53 6.87 2nz3A4 ASN 40 HA -0.31 0.14 0.18 -0.75 4.76 4.01 2nz3A4 ASN 40 HB2 -0.05 -0.07 -0.07 -0.04 2.88 2.66 2nz3A4 ASN 40 HB3 -0.10 0.03 -0.03 -0.04 2.79 2.65 2nz3A4 ASN 40 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 2nz3A4 ASN 40 HD22 0.16 0.01 -0.03 -0.04 7.74 7.84