============================================================================= 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 1.722 13.169 -5.522 -99.200 -91.000 HIS 13 0.900 0.185 6.414 2.150 -99.200 -91.000 HIS 19 0.900 0.594 -4.945 -7.569 -99.200 -91.000 TYR 25 0.840 5.447 -10.440 -1.999 -99.200 -91.000 TYR 29 0.840 11.501 0.316 1.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz3A2 ALA 1 HA -0.01 -0.07 0.18 -0.75 4.34 3.68 2nz3A2 ALA 1 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 2nz3A2 THR 2 H -0.04 0.15 0.11 -0.55 8.28 7.95 2nz3A2 THR 2 HA -0.07 0.12 0.44 -0.75 4.39 4.13 2nz3A2 THR 2 HB -0.05 -0.14 0.08 -0.04 4.32 4.17 2nz3A2 THR 2 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 2nz3A2 CYS 3 H -0.12 0.02 -0.17 -0.55 8.50 7.68 2nz3A2 CYS 3 HA -0.10 0.03 0.24 -0.75 4.58 3.99 2nz3A2 CYS 3 HB2 -0.66 0.24 -0.04 -0.04 2.97 2.47 2nz3A2 CYS 3 HB3 -0.14 -0.06 0.12 -0.04 2.97 2.86 2nz3A2 ASP 4 H -0.06 -0.03 -0.16 -0.55 8.40 7.60 2nz3A2 ASP 4 HA 0.05 0.11 0.39 -0.75 4.63 4.42 2nz3A2 ASP 4 HB2 0.00 0.10 0.02 -0.04 2.71 2.80 2nz3A2 ASP 4 HB3 0.00 0.04 0.02 -0.04 2.70 2.71 2nz3A2 LEU 5 H 0.17 -0.18 0.14 -0.55 8.37 7.96 2nz3A2 LEU 5 HA 0.08 0.33 0.90 -0.75 4.35 4.90 2nz3A2 LEU 5 HB2 0.19 0.18 -0.04 -0.04 1.64 1.92 2nz3A2 LEU 5 HB3 0.67 -0.21 0.08 -0.04 1.64 2.14 2nz3A2 LEU 5 HG 0.10 0.11 0.03 -0.04 1.64 1.84 2nz3A2 LEU 5 HD13 0.08 0.04 -0.02 -0.04 0.93 0.99 2nz3A2 LEU 5 HD23 0.21 -0.02 -0.19 -0.04 0.89 0.85 2nz3A2 ALA 6 H 0.05 -0.18 0.20 -0.55 8.40 7.92 2nz3A2 ALA 6 HA -0.07 0.31 0.67 -0.75 4.34 4.51 2nz3A2 ALA 6 HB3 -0.27 0.02 0.03 -0.04 1.41 1.15 2nz3A2 SER 7 H -0.03 -0.02 0.08 -0.55 8.46 7.95 2nz3A2 SER 7 HA -0.01 0.07 0.37 -0.75 4.49 4.17 2nz3A2 SER 7 HB2 -0.06 0.23 0.09 -0.04 3.95 4.17 2nz3A2 SER 7 HB3 -0.03 0.06 0.03 -0.04 3.93 3.95 2nz3A2 ILE 8 H -0.23 0.65 -0.48 -0.55 8.25 7.64 2nz3A2 ILE 8 HA -0.09 0.14 0.40 -0.75 4.18 3.88 2nz3A2 ILE 8 HB -0.46 -0.20 0.13 -0.04 1.89 1.32 2nz3A2 ILE 8 HG12 -0.11 0.03 0.09 -0.04 1.49 1.45 2nz3A2 ILE 8 HG13 -0.19 0.25 0.20 -0.04 1.21 1.42 2nz3A2 ILE 8 HG23 -0.08 0.02 -0.04 -0.04 0.93 0.79 2nz3A2 ILE 8 HD13 -0.15 -0.00 0.06 -0.04 0.88 0.75 2nz3A2 PHE 9 H -0.70 0.02 -0.04 -0.55 8.34 7.07 2nz3A2 PHE 9 HA 0.01 0.28 0.62 -0.75 4.62 4.78 2nz3A2 PHE 9 HB2 0.02 -0.02 0.06 -0.04 3.15 3.16 2nz3A2 PHE 9 HB3 0.01 0.10 0.06 -0.04 3.06 3.19 2nz3A2 PHE 9 HD2 0.01 -0.16 -0.02 -0.04 7.28 7.06 2nz3A2 PHE 9 HE2 0.00 0.01 0.03 -0.04 7.38 7.38 2nz3A2 PHE 9 HZ -0.00 0.11 -0.02 -0.04 7.32 7.37 2nz3A2 ASN 10 H 0.16 -0.15 -0.44 -0.55 8.53 7.55 2nz3A2 ASN 10 HA 0.16 -0.26 0.28 -0.75 4.76 4.19 2nz3A2 ASN 10 HB2 0.08 0.21 -0.21 -0.04 2.88 2.92 2nz3A2 ASN 10 HB3 0.14 0.20 -0.03 -0.04 2.79 3.05 2nz3A2 ASN 10 HD21 0.16 0.05 0.08 -0.04 7.03 7.28 2nz3A2 ASN 10 HD22 0.10 -0.04 0.07 -0.04 7.74 7.83 2nz3A2 VAL 11 H 0.65 -0.20 -0.71 -0.55 8.24 7.44 2nz3A2 VAL 11 HA -0.19 -0.11 0.34 -0.75 4.13 3.42 2nz3A2 VAL 11 HB 0.06 0.44 0.12 -0.04 2.12 2.70 2nz3A2 VAL 11 HG13 0.01 -0.06 -0.08 -0.04 0.97 0.79 2nz3A2 VAL 11 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 2nz3A2 ASN 12 H -0.09 0.12 0.06 -0.55 8.53 8.07 2nz3A2 ASN 12 HA 0.00 0.21 0.51 -0.75 4.76 4.72 2nz3A2 ASN 12 HB2 -0.03 -0.06 0.22 -0.04 2.88 2.97 2nz3A2 ASN 12 HB3 -0.02 0.10 0.13 -0.04 2.79 2.96 2nz3A2 ASN 12 HD21 -0.07 0.05 0.01 -0.04 7.03 6.98 2nz3A2 ASN 12 HD22 -0.04 0.05 0.03 -0.04 7.74 7.74 2nz3A2 HIS 13 H 0.26 0.80 -1.00 -0.55 8.41 7.92 2nz3A2 HIS 13 HA -0.04 -0.02 0.26 -0.75 4.63 4.07 2nz3A2 HIS 13 HB2 -0.01 -0.04 -0.01 -0.04 3.26 3.15 2nz3A2 HIS 13 HB3 -0.02 0.07 0.02 -0.04 3.20 3.23 2nz3A2 HIS 13 HD2 0.01 -0.06 -0.12 -0.04 6.97 6.76 2nz3A2 HIS 13 HE1 0.02 -0.07 0.15 -0.04 7.75 7.81 2nz3A2 ALA 14 H -0.60 0.17 -0.34 -0.55 8.40 7.09 2nz3A2 ALA 14 HA -0.23 0.15 0.51 -0.75 4.34 4.01 2nz3A2 ALA 14 HB3 -0.30 0.03 0.05 -0.04 1.41 1.15 2nz3A2 LEU 15 H -0.12 0.08 -0.14 -0.55 8.37 7.64 2nz3A2 LEU 15 HA -0.03 0.10 0.44 -0.75 4.35 4.11 2nz3A2 LEU 15 HB2 -0.04 0.04 0.17 -0.04 1.64 1.78 2nz3A2 LEU 15 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 2nz3A2 LEU 15 HG -0.05 -0.05 0.06 -0.04 1.64 1.55 2nz3A2 LEU 15 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 2nz3A2 LEU 15 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2nz3A2 CYS 16 H -0.05 0.72 -0.01 -0.55 8.50 8.62 2nz3A2 CYS 16 HA -0.02 0.06 0.39 -0.75 4.58 4.26 2nz3A2 CYS 16 HB2 -0.08 0.08 -0.05 -0.04 2.97 2.88 2nz3A2 CYS 16 HB3 -0.06 -0.04 0.04 -0.04 2.97 2.86 2nz3A2 ALA 17 H -0.03 0.36 -0.35 -0.55 8.40 7.83 2nz3A2 ALA 17 HA 0.01 -0.03 0.33 -0.75 4.34 3.88 2nz3A2 ALA 17 HB3 0.01 0.10 0.11 -0.04 1.41 1.60 2nz3A2 ALA 18 H -0.00 0.39 -0.35 -0.55 8.40 7.89 2nz3A2 ALA 18 HA 0.02 0.02 0.35 -0.75 4.34 3.97 2nz3A2 ALA 18 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 2nz3A2 HIS 19 H 0.09 0.36 -0.52 -0.55 8.41 7.79 2nz3A2 HIS 19 HA -0.02 0.02 0.35 -0.75 4.63 4.24 2nz3A2 HIS 19 HB2 -0.03 0.02 0.11 -0.04 3.26 3.31 2nz3A2 HIS 19 HB3 -0.05 0.18 0.10 -0.04 3.20 3.39 2nz3A2 HIS 19 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.87 2nz3A2 HIS 19 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.59 2nz3A2 CYS 20 H 0.11 0.33 -0.24 -0.55 8.50 8.15 2nz3A2 CYS 20 HA 0.06 0.04 0.46 -0.75 4.58 4.38 2nz3A2 CYS 20 HB2 0.06 0.13 0.11 -0.04 2.97 3.23 2nz3A2 CYS 20 HB3 -0.00 -0.20 0.08 -0.04 2.97 2.80 2nz3A2 ILE 21 H 0.08 0.59 -0.11 -0.55 8.25 8.26 2nz3A2 ILE 21 HA 0.10 0.49 0.35 -0.75 4.18 4.37 2nz3A2 ILE 21 HB 0.03 0.04 0.10 -0.04 1.89 2.02 2nz3A2 ILE 21 HG12 0.06 0.20 -0.13 -0.04 1.49 1.58 2nz3A2 ILE 21 HG13 0.05 0.15 -0.16 -0.04 1.21 1.22 2nz3A2 ILE 21 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.87 2nz3A2 ILE 21 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 2nz3A2 ALA 22 H 0.03 0.52 -0.41 -0.55 8.40 8.00 2nz3A2 ALA 22 HA 0.01 0.01 0.41 -0.75 4.34 4.01 2nz3A2 ALA 22 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 2nz3A2 ARG 23 H 0.10 0.36 -0.34 -0.55 8.46 8.02 2nz3A2 ARG 23 HA 0.08 0.11 0.67 -0.75 4.34 4.45 2nz3A2 ARG 23 HB2 0.21 0.03 0.19 -0.04 1.90 2.29 2nz3A2 ARG 23 HB3 0.29 -0.05 0.22 -0.04 1.80 2.22 2nz3A2 ARG 23 HG2 0.06 -0.07 0.05 -0.04 1.67 1.67 2nz3A2 ARG 23 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 2nz3A2 ARG 23 HD2 -0.03 -0.10 -0.05 -0.04 3.22 2.99 2nz3A2 ARG 23 HD3 -0.03 0.03 0.06 -0.04 3.22 3.23 2nz3A2 ARG 24 H 0.07 0.36 -0.86 -0.55 8.46 7.48 2nz3A2 ARG 24 HA 0.01 0.09 0.29 -0.75 4.34 3.97 2nz3A2 ARG 24 HB2 -0.07 0.19 0.09 -0.04 1.90 2.07 2nz3A2 ARG 24 HB3 -0.08 -0.08 0.22 -0.04 1.80 1.82 2nz3A2 ARG 24 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.63 2nz3A2 ARG 24 HG3 0.01 0.03 -0.21 -0.04 1.67 1.45 2nz3A2 ARG 24 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 2nz3A2 ARG 24 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 2nz3A2 TYR 25 H 0.22 0.34 -0.16 -0.55 8.29 8.14 2nz3A2 TYR 25 HA 0.02 0.20 0.83 -0.75 4.56 4.86 2nz3A2 TYR 25 HB2 0.03 0.06 -0.26 -0.04 3.06 2.85 2nz3A2 TYR 25 HB3 0.03 -0.22 0.05 -0.04 2.98 2.79 2nz3A2 TYR 25 HD2 0.03 -0.00 -0.10 -0.04 7.15 7.03 2nz3A2 TYR 25 HE2 0.02 0.03 -0.00 -0.04 6.85 6.85 2nz3A2 ARG 26 H 0.15 0.12 0.12 -0.55 8.46 8.29 2nz3A2 ARG 26 HA 0.06 0.16 0.50 -0.75 4.34 4.30 2nz3A2 ARG 26 HB2 0.09 -0.05 0.11 -0.04 1.90 2.01 2nz3A2 ARG 26 HB3 0.07 0.03 -0.05 -0.04 1.80 1.81 2nz3A2 ARG 26 HG2 0.03 0.00 0.01 -0.04 1.67 1.68 2nz3A2 ARG 26 HG3 0.03 0.04 0.02 -0.04 1.67 1.72 2nz3A2 ARG 26 HD2 0.04 -0.02 0.04 -0.04 3.22 3.23 2nz3A2 ARG 26 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2nz3A2 GLY 27 H 0.15 0.02 -0.06 -0.55 8.43 8.00 2nz3A2 GLY 27 HA2 0.07 0.07 0.29 -0.51 4.01 3.93 2nz3A2 GLY 27 HA3 0.06 0.19 0.84 -0.51 4.01 4.60 2nz3A2 GLY 28 H 0.06 0.22 0.04 -0.55 8.43 8.20 2nz3A2 GLY 28 HA2 0.05 0.02 0.65 -0.51 4.01 4.22 2nz3A2 GLY 28 HA3 -0.05 0.52 0.51 -0.51 4.01 4.48 2nz3A2 TYR 29 H -0.21 0.51 0.06 -0.55 8.29 8.11 2nz3A2 TYR 29 HA 0.02 0.04 0.43 -0.75 4.56 4.29 2nz3A2 TYR 29 HB2 0.01 0.04 -0.03 -0.04 3.06 3.03 2nz3A2 TYR 29 HB3 0.02 0.22 -0.02 -0.04 2.98 3.15 2nz3A2 TYR 29 HD2 0.01 0.05 -0.45 -0.04 7.15 6.72 2nz3A2 TYR 29 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 2nz3A2 CYS 30 H 0.11 0.17 0.11 -0.55 8.50 8.33 2nz3A2 CYS 30 HA -0.02 0.23 0.67 -0.75 4.58 4.70 2nz3A2 CYS 30 HB2 0.02 0.00 0.15 -0.04 2.97 3.11 2nz3A2 CYS 30 HB3 -0.01 0.01 0.02 -0.04 2.97 2.95 2nz3A2 ASN 31 H -0.01 0.15 0.24 -0.55 8.53 8.36 2nz3A2 ASN 31 HA 0.14 0.23 0.53 -0.75 4.76 4.90 2nz3A2 ASN 31 HB2 0.08 -0.03 0.21 -0.04 2.88 3.10 2nz3A2 ASN 31 HB3 0.07 0.14 0.12 -0.04 2.79 3.08 2nz3A2 ASN 31 HD21 0.03 0.11 0.07 -0.04 7.03 7.19 2nz3A2 ASN 31 HD22 -0.00 0.06 0.02 -0.04 7.74 7.78 2nz3A2 SER 32 H 0.04 0.16 0.16 -0.55 8.46 8.28 2nz3A2 SER 32 HA 0.02 0.17 0.42 -0.75 4.49 4.35 2nz3A2 SER 32 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 2nz3A2 SER 32 HB3 0.02 -0.04 0.11 -0.04 3.93 3.98 2nz3A2 LYS 33 H 0.01 0.02 -0.14 -0.55 8.42 7.76 2nz3A2 LYS 33 HA 0.01 0.21 0.51 -0.75 4.32 4.30 2nz3A2 LYS 33 HB2 -0.00 -0.09 0.03 -0.04 1.87 1.77 2nz3A2 LYS 33 HB3 0.00 0.05 0.09 -0.04 1.79 1.89 2nz3A2 LYS 33 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.34 2nz3A2 LYS 33 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2nz3A2 LYS 33 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2nz3A2 LYS 33 HD3 0.01 0.07 -0.03 -0.04 1.68 1.69 2nz3A2 LYS 33 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2nz3A2 LYS 33 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2nz3A2 ALA 34 H 0.01 0.31 -0.90 -0.55 8.40 7.27 2nz3A2 ALA 34 HA -0.01 0.08 0.15 -0.75 4.34 3.81 2nz3A2 ALA 34 HB3 0.01 0.03 -0.19 -0.04 1.41 1.21 2nz3A2 VAL 35 H -0.03 -0.11 -0.27 -0.55 8.24 7.29 2nz3A2 VAL 35 HA -0.07 0.14 0.48 -0.75 4.13 3.93 2nz3A2 VAL 35 HB -0.07 -0.08 0.04 -0.04 2.12 1.97 2nz3A2 VAL 35 HG13 -0.08 0.03 -0.15 -0.04 0.97 0.72 2nz3A2 VAL 35 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 2nz3A2 CYS 36 H -0.10 0.14 0.06 -0.55 8.50 8.05 2nz3A2 CYS 36 HA -0.06 0.13 0.36 -0.75 4.58 4.26 2nz3A2 CYS 36 HB2 -0.10 -0.04 0.10 -0.04 2.97 2.89 2nz3A2 CYS 36 HB3 -0.09 0.03 0.15 -0.04 2.97 3.02 2nz3A2 VAL 37 H -0.18 0.60 -0.09 -0.55 8.24 8.02 2nz3A2 VAL 37 HA -0.20 0.05 0.41 -0.75 4.13 3.63 2nz3A2 VAL 37 HB -0.84 0.22 0.18 -0.04 2.12 1.64 2nz3A2 VAL 37 HG13 -0.57 0.01 -0.03 -0.04 0.97 0.34 2nz3A2 VAL 37 HG23 -0.25 -0.05 0.00 -0.04 0.95 0.61 2nz3A2 CYS 38 H -0.17 0.28 0.20 -0.55 8.50 8.27 2nz3A2 CYS 38 HA -0.07 0.02 0.62 -0.75 4.58 4.40 2nz3A2 CYS 38 HB2 -0.10 0.05 -0.52 -0.04 2.97 2.36 2nz3A2 CYS 38 HB3 -0.13 0.03 -0.18 -0.04 2.97 2.65 2nz3A2 ARG 39 H -0.01 0.81 0.35 -0.55 8.46 9.06 2nz3A2 ARG 39 HA -0.02 0.08 0.60 -0.75 4.34 4.24 2nz3A2 ARG 39 HB2 0.09 -0.23 0.27 -0.04 1.90 1.99 2nz3A2 ARG 39 HB3 0.11 0.10 0.07 -0.04 1.80 2.04 2nz3A2 ARG 39 HG2 0.12 0.17 0.08 -0.04 1.67 2.00 2nz3A2 ARG 39 HG3 0.18 -0.05 0.03 -0.04 1.67 1.79 2nz3A2 ARG 39 HD2 0.12 0.04 -0.01 -0.04 3.22 3.33 2nz3A2 ARG 39 HD3 0.12 -0.05 -0.17 -0.04 3.22 3.09 2nz3A2 ASN 40 H -0.43 -0.01 0.06 -0.55 8.53 7.60 2nz3A2 ASN 40 HA -1.00 0.08 0.19 -0.75 4.76 3.28 2nz3A2 ASN 40 HB2 -0.20 -0.08 -0.35 -0.04 2.88 2.22 2nz3A2 ASN 40 HB3 -0.22 0.15 0.02 -0.04 2.79 2.71 2nz3A2 ASN 40 HD21 -0.07 0.02 0.00 -0.04 7.03 6.93 2nz3A2 ASN 40 HD22 0.17 0.01 -0.02 -0.04 7.74 7.85