============================================================================= 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 3.086 14.019 -3.322 -99.200 -91.000 HIS 13 0.900 1.527 5.157 3.432 -99.200 -91.000 HIS 19 0.900 0.433 -5.875 -7.884 -99.200 -91.000 TYR 25 0.840 5.923 -10.450 -2.338 -99.200 -91.000 TYR 29 0.840 10.290 -0.072 2.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz3A1 ALA 1 HA -0.02 -0.03 0.13 -0.75 4.34 3.66 2nz3A1 ALA 1 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 2nz3A1 THR 2 H -0.04 0.17 0.08 -0.55 8.28 7.94 2nz3A1 THR 2 HA -0.11 0.09 0.50 -0.75 4.39 4.12 2nz3A1 THR 2 HB -0.08 -0.08 0.14 -0.04 4.32 4.26 2nz3A1 THR 2 HG23 -0.11 -0.01 -0.08 -0.04 1.22 0.98 2nz3A1 CYS 3 H -0.09 0.21 0.04 -0.55 8.50 8.12 2nz3A1 CYS 3 HA -0.07 -0.06 0.33 -0.75 4.58 4.02 2nz3A1 CYS 3 HB2 -0.54 0.29 -0.25 -0.04 2.97 2.44 2nz3A1 CYS 3 HB3 -0.09 -0.16 0.00 -0.04 2.97 2.67 2nz3A1 ASP 4 H 0.00 0.09 -0.00 -0.55 8.40 7.95 2nz3A1 ASP 4 HA 0.01 0.14 0.45 -0.75 4.63 4.47 2nz3A1 ASP 4 HB2 0.03 0.28 -0.33 -0.04 2.71 2.64 2nz3A1 ASP 4 HB3 0.03 -0.09 0.03 -0.04 2.70 2.63 2nz3A1 LEU 5 H 0.02 0.12 0.03 -0.55 8.37 7.99 2nz3A1 LEU 5 HA 0.04 0.03 0.39 -0.75 4.35 4.05 2nz3A1 LEU 5 HB2 0.02 -0.01 -0.07 -0.04 1.64 1.54 2nz3A1 LEU 5 HB3 0.03 0.29 -0.02 -0.04 1.64 1.90 2nz3A1 LEU 5 HG 0.03 0.04 -0.48 -0.04 1.64 1.19 2nz3A1 LEU 5 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2nz3A1 LEU 5 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2nz3A1 ALA 6 H 0.08 0.88 -0.08 -0.55 8.40 8.73 2nz3A1 ALA 6 HA 0.19 0.13 0.35 -0.75 4.34 4.26 2nz3A1 ALA 6 HB3 0.37 0.02 -0.14 -0.04 1.41 1.61 2nz3A1 SER 7 H 0.11 0.29 0.28 -0.55 8.46 8.60 2nz3A1 SER 7 HA -0.08 0.10 0.29 -0.75 4.49 4.04 2nz3A1 SER 7 HB2 -0.09 0.43 0.09 -0.04 3.95 4.33 2nz3A1 SER 7 HB3 -0.99 -0.23 0.05 -0.04 3.93 2.72 2nz3A1 ILE 8 H -0.85 0.25 0.05 -0.55 8.25 7.15 2nz3A1 ILE 8 HA -0.14 0.22 0.88 -0.75 4.18 4.38 2nz3A1 ILE 8 HB -0.28 0.03 0.18 -0.04 1.89 1.77 2nz3A1 ILE 8 HG12 -0.13 0.06 -0.06 -0.04 1.49 1.32 2nz3A1 ILE 8 HG13 -0.25 -0.08 -0.01 -0.04 1.21 0.82 2nz3A1 ILE 8 HG23 -0.08 0.01 0.12 -0.04 0.93 0.94 2nz3A1 ILE 8 HD13 -0.11 0.02 0.02 -0.04 0.88 0.77 2nz3A1 PHE 9 H -0.08 0.11 -0.54 -0.55 8.34 7.28 2nz3A1 PHE 9 HA 0.01 0.12 0.44 -0.75 4.62 4.44 2nz3A1 PHE 9 HB2 0.01 -0.03 0.17 -0.04 3.15 3.27 2nz3A1 PHE 9 HB3 0.01 0.19 0.06 -0.04 3.06 3.27 2nz3A1 PHE 9 HD2 0.01 0.02 -0.24 -0.04 7.28 7.03 2nz3A1 PHE 9 HE2 0.01 0.04 -0.18 -0.04 7.38 7.21 2nz3A1 PHE 9 HZ 0.01 0.09 -0.08 -0.04 7.32 7.30 2nz3A1 ASN 10 H 0.14 0.26 0.05 -0.55 8.53 8.44 2nz3A1 ASN 10 HA 0.22 0.08 0.27 -0.75 4.76 4.57 2nz3A1 ASN 10 HB2 0.10 0.32 0.23 -0.04 2.88 3.48 2nz3A1 ASN 10 HB3 0.11 -0.00 0.06 -0.04 2.79 2.92 2nz3A1 ASN 10 HD21 0.13 0.03 -0.12 -0.04 7.03 7.02 2nz3A1 ASN 10 HD22 0.06 -0.02 -0.09 -0.04 7.74 7.66 2nz3A1 VAL 11 H 0.13 0.06 -0.50 -0.55 8.24 7.38 2nz3A1 VAL 11 HA -0.02 0.11 0.34 -0.75 4.13 3.81 2nz3A1 VAL 11 HB -0.05 -0.04 0.14 -0.04 2.12 2.13 2nz3A1 VAL 11 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 2nz3A1 VAL 11 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 2nz3A1 ASN 12 H 0.13 0.40 -0.86 -0.55 8.53 7.66 2nz3A1 ASN 12 HA -0.01 -0.03 0.41 -0.75 4.76 4.37 2nz3A1 ASN 12 HB2 -0.07 -0.07 0.16 -0.04 2.88 2.85 2nz3A1 ASN 12 HB3 -0.07 0.04 0.12 -0.04 2.79 2.84 2nz3A1 ASN 12 HD21 -0.09 0.08 -0.03 -0.04 7.03 6.95 2nz3A1 ASN 12 HD22 -0.32 -0.03 0.07 -0.04 7.74 7.41 2nz3A1 HIS 13 H -0.13 0.56 0.14 -0.55 8.41 8.44 2nz3A1 HIS 13 HA -0.01 -0.00 0.40 -0.75 4.63 4.26 2nz3A1 HIS 13 HB2 0.03 0.18 0.00 -0.04 3.26 3.44 2nz3A1 HIS 13 HB3 0.02 0.01 -0.21 -0.04 3.20 2.98 2nz3A1 HIS 13 HD2 0.04 0.03 -0.05 -0.04 6.97 6.95 2nz3A1 HIS 13 HE1 0.04 -0.10 -0.13 -0.04 7.75 7.50 2nz3A1 ALA 14 H -0.67 0.27 0.23 -0.55 8.40 7.68 2nz3A1 ALA 14 HA -0.10 0.19 0.59 -0.75 4.34 4.28 2nz3A1 ALA 14 HB3 -0.27 0.03 0.13 -0.04 1.41 1.26 2nz3A1 LEU 15 H -0.12 0.21 0.13 -0.55 8.37 8.04 2nz3A1 LEU 15 HA -0.03 0.14 0.44 -0.75 4.35 4.14 2nz3A1 LEU 15 HB2 -0.04 -0.06 0.11 -0.04 1.64 1.60 2nz3A1 LEU 15 HB3 -0.02 0.06 -0.05 -0.04 1.64 1.59 2nz3A1 LEU 15 HG -0.02 0.03 0.00 -0.04 1.64 1.61 2nz3A1 LEU 15 HD13 -0.02 0.02 0.01 -0.04 0.93 0.89 2nz3A1 LEU 15 HD23 -0.06 -0.01 0.04 -0.04 0.89 0.83 2nz3A1 CYS 16 H -0.04 0.04 -0.25 -0.55 8.50 7.70 2nz3A1 CYS 16 HA -0.02 0.12 0.35 -0.75 4.58 4.27 2nz3A1 CYS 16 HB2 -0.05 0.03 -0.14 -0.04 2.97 2.78 2nz3A1 CYS 16 HB3 -0.05 0.03 -0.03 -0.04 2.97 2.89 2nz3A1 ALA 17 H -0.00 0.27 -0.47 -0.55 8.40 7.65 2nz3A1 ALA 17 HA 0.03 -0.02 0.16 -0.75 4.34 3.76 2nz3A1 ALA 17 HB3 0.05 0.08 0.14 -0.04 1.41 1.63 2nz3A1 ALA 18 H 0.01 0.33 -0.54 -0.55 8.40 7.66 2nz3A1 ALA 18 HA 0.02 0.03 0.32 -0.75 4.34 3.96 2nz3A1 ALA 18 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2nz3A1 HIS 19 H 0.10 0.31 -0.28 -0.55 8.41 8.00 2nz3A1 HIS 19 HA -0.02 0.06 0.41 -0.75 4.63 4.32 2nz3A1 HIS 19 HB2 -0.03 -0.02 0.08 -0.04 3.26 3.25 2nz3A1 HIS 19 HB3 -0.04 0.07 0.06 -0.04 3.20 3.25 2nz3A1 HIS 19 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 2nz3A1 HIS 19 HE1 -0.07 0.02 -0.05 -0.04 7.75 7.61 2nz3A1 CYS 20 H 0.11 0.18 -0.22 -0.55 8.50 8.02 2nz3A1 CYS 20 HA 0.03 0.07 0.45 -0.75 4.58 4.38 2nz3A1 CYS 20 HB2 0.06 -0.08 0.16 -0.04 2.97 3.06 2nz3A1 CYS 20 HB3 0.03 0.41 0.13 -0.04 2.97 3.49 2nz3A1 ILE 21 H 0.07 0.81 0.02 -0.55 8.25 8.60 2nz3A1 ILE 21 HA 0.11 0.35 0.19 -0.75 4.18 4.06 2nz3A1 ILE 21 HB 0.04 0.00 -0.00 -0.04 1.89 1.89 2nz3A1 ILE 21 HG12 0.07 0.23 -0.28 -0.04 1.49 1.47 2nz3A1 ILE 21 HG13 0.07 -0.02 -0.02 -0.04 1.21 1.20 2nz3A1 ILE 21 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.84 2nz3A1 ILE 21 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 2nz3A1 ALA 22 H 0.02 0.40 -0.43 -0.55 8.40 7.85 2nz3A1 ALA 22 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 2nz3A1 ALA 22 HB3 -0.06 0.06 0.12 -0.04 1.41 1.49 2nz3A1 ARG 23 H 0.04 0.38 -0.37 -0.55 8.46 7.97 2nz3A1 ARG 23 HA 0.05 0.06 0.56 -0.75 4.34 4.26 2nz3A1 ARG 23 HB2 0.06 0.15 0.23 -0.04 1.90 2.30 2nz3A1 ARG 23 HB3 0.21 -0.05 0.24 -0.04 1.80 2.16 2nz3A1 ARG 23 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 2nz3A1 ARG 23 HG3 -0.09 -0.02 0.00 -0.04 1.67 1.53 2nz3A1 ARG 23 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.09 2nz3A1 ARG 23 HD3 -0.07 0.07 0.03 -0.04 3.22 3.21 2nz3A1 ARG 24 H 0.08 0.37 -0.97 -0.55 8.46 7.38 2nz3A1 ARG 24 HA 0.04 0.06 0.30 -0.75 4.34 3.99 2nz3A1 ARG 24 HB2 -0.00 0.18 0.15 -0.04 1.90 2.18 2nz3A1 ARG 24 HB3 -0.02 -0.09 0.19 -0.04 1.80 1.84 2nz3A1 ARG 24 HG2 0.03 0.00 -0.31 -0.04 1.67 1.35 2nz3A1 ARG 24 HG3 0.01 -0.08 -0.04 -0.04 1.67 1.51 2nz3A1 ARG 24 HD2 0.01 -0.06 0.05 -0.04 3.22 3.17 2nz3A1 ARG 24 HD3 0.02 0.15 0.06 -0.04 3.22 3.41 2nz3A1 TYR 25 H 0.28 0.30 -0.37 -0.55 8.29 7.95 2nz3A1 TYR 25 HA 0.03 0.10 0.58 -0.75 4.56 4.51 2nz3A1 TYR 25 HB2 0.04 0.20 -0.14 -0.04 3.06 3.12 2nz3A1 TYR 25 HB3 0.04 -0.19 0.08 -0.04 2.98 2.87 2nz3A1 TYR 25 HD2 0.03 0.01 -0.19 -0.04 7.15 6.96 2nz3A1 TYR 25 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 2nz3A1 ARG 26 H 0.17 0.11 0.11 -0.55 8.46 8.29 2nz3A1 ARG 26 HA 0.07 0.14 0.45 -0.75 4.34 4.25 2nz3A1 ARG 26 HB2 0.07 0.02 0.10 -0.04 1.90 2.05 2nz3A1 ARG 26 HB3 0.14 -0.05 0.02 -0.04 1.80 1.87 2nz3A1 ARG 26 HG2 0.07 -0.02 -0.03 -0.04 1.67 1.65 2nz3A1 ARG 26 HG3 0.10 -0.01 -0.12 -0.04 1.67 1.61 2nz3A1 ARG 26 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 2nz3A1 ARG 26 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 2nz3A1 GLY 27 H 0.17 0.11 -0.12 -0.55 8.43 8.04 2nz3A1 GLY 27 HA2 0.09 -0.00 0.29 -0.51 4.01 3.87 2nz3A1 GLY 27 HA3 0.09 0.24 0.98 -0.51 4.01 4.81 2nz3A1 GLY 28 H 0.11 0.39 0.14 -0.55 8.43 8.52 2nz3A1 GLY 28 HA2 -0.07 0.20 0.50 -0.51 4.01 4.13 2nz3A1 GLY 28 HA3 -0.02 -0.07 0.14 -0.51 4.01 3.54 2nz3A1 TYR 29 H -0.47 0.30 0.06 -0.55 8.29 7.63 2nz3A1 TYR 29 HA 0.02 0.35 0.77 -0.75 4.56 4.94 2nz3A1 TYR 29 HB2 -0.01 0.07 -0.13 -0.04 3.06 2.95 2nz3A1 TYR 29 HB3 0.01 0.11 -0.09 -0.04 2.98 2.97 2nz3A1 TYR 29 HD2 0.01 0.02 -0.31 -0.04 7.15 6.83 2nz3A1 TYR 29 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.74 2nz3A1 CYS 30 H 0.07 0.25 -0.13 -0.55 8.50 8.15 2nz3A1 CYS 30 HA 0.00 0.25 0.35 -0.75 4.58 4.43 2nz3A1 CYS 30 HB2 0.02 -0.16 -0.18 -0.04 2.97 2.61 2nz3A1 CYS 30 HB3 0.03 -0.05 -0.28 -0.04 2.97 2.63 2nz3A1 ASN 31 H 0.01 0.57 0.27 -0.55 8.53 8.84 2nz3A1 ASN 31 HA 0.14 0.22 0.50 -0.75 4.76 4.87 2nz3A1 ASN 31 HB2 0.07 -0.11 0.19 -0.04 2.88 2.99 2nz3A1 ASN 31 HB3 0.07 0.12 0.11 -0.04 2.79 3.05 2nz3A1 ASN 31 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.96 2nz3A1 ASN 31 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2nz3A1 SER 32 H 0.05 0.18 0.15 -0.55 8.46 8.29 2nz3A1 SER 32 HA 0.03 0.14 0.39 -0.75 4.49 4.29 2nz3A1 SER 32 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 2nz3A1 SER 32 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2nz3A1 LYS 33 H 0.02 0.02 -0.37 -0.55 8.42 7.54 2nz3A1 LYS 33 HA 0.02 0.19 0.56 -0.75 4.32 4.33 2nz3A1 LYS 33 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 2nz3A1 LYS 33 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 2nz3A1 LYS 33 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 2nz3A1 LYS 33 HG3 -0.00 0.03 0.10 -0.04 1.46 1.54 2nz3A1 LYS 33 HD2 0.01 0.07 0.06 -0.04 1.69 1.79 2nz3A1 LYS 33 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2nz3A1 LYS 33 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 2nz3A1 LYS 33 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2nz3A1 ALA 34 H 0.02 0.40 -0.78 -0.55 8.40 7.49 2nz3A1 ALA 34 HA 0.03 0.02 0.16 -0.75 4.34 3.79 2nz3A1 ALA 34 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2nz3A1 VAL 35 H -0.01 0.07 -0.21 -0.55 8.24 7.54 2nz3A1 VAL 35 HA -0.07 0.19 0.88 -0.75 4.13 4.37 2nz3A1 VAL 35 HB -0.04 -0.11 -0.08 -0.04 2.12 1.86 2nz3A1 VAL 35 HG13 -0.07 0.04 -0.08 -0.04 0.97 0.82 2nz3A1 VAL 35 HG23 -0.05 0.06 -0.29 -0.04 0.95 0.63 2nz3A1 CYS 36 H -0.07 0.15 0.11 -0.55 8.50 8.14 2nz3A1 CYS 36 HA -0.05 0.05 0.23 -0.75 4.58 4.07 2nz3A1 CYS 36 HB2 -0.01 0.48 0.00 -0.04 2.97 3.40 2nz3A1 CYS 36 HB3 -0.06 -0.05 0.08 -0.04 2.97 2.89 2nz3A1 VAL 37 H -0.23 0.50 0.09 -0.55 8.24 8.04 2nz3A1 VAL 37 HA -0.18 0.19 0.89 -0.75 4.13 4.27 2nz3A1 VAL 37 HB -0.94 0.03 0.28 -0.04 2.12 1.45 2nz3A1 VAL 37 HG13 -0.20 -0.01 -0.00 -0.04 0.97 0.72 2nz3A1 VAL 37 HG23 -0.13 0.03 0.00 -0.04 0.95 0.81 2nz3A1 CYS 38 H -0.13 0.21 -0.24 -0.55 8.50 7.79 2nz3A1 CYS 38 HA -0.09 0.09 0.70 -0.75 4.58 4.53 2nz3A1 CYS 38 HB2 -0.08 -0.10 -0.12 -0.04 2.97 2.63 2nz3A1 CYS 38 HB3 -0.10 -0.01 -0.08 -0.04 2.97 2.75 2nz3A1 ARG 39 H -0.00 0.75 0.41 -0.55 8.46 9.07 2nz3A1 ARG 39 HA -0.01 0.05 0.67 -0.75 4.34 4.29 2nz3A1 ARG 39 HB2 0.24 -0.14 0.18 -0.04 1.90 2.14 2nz3A1 ARG 39 HB3 0.18 0.01 0.07 -0.04 1.80 2.02 2nz3A1 ARG 39 HG2 0.04 0.13 0.02 -0.04 1.67 1.81 2nz3A1 ARG 39 HG3 0.14 -0.05 -0.05 -0.04 1.67 1.67 2nz3A1 ARG 39 HD2 0.19 0.01 -0.00 -0.04 3.22 3.38 2nz3A1 ARG 39 HD3 0.39 0.03 -0.03 -0.04 3.22 3.57 2nz3A1 ASN 40 H -0.14 0.18 0.09 -0.55 8.53 8.12 2nz3A1 ASN 40 HA -0.85 0.26 0.73 -0.75 4.76 4.15 2nz3A1 ASN 40 HB2 -0.17 -0.01 -0.30 -0.04 2.88 2.36 2nz3A1 ASN 40 HB3 -0.19 0.01 0.00 -0.04 2.79 2.58 2nz3A1 ASN 40 HD21 -0.12 -0.02 0.00 -0.04 7.03 6.85 2nz3A1 ASN 40 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76