============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 7 0.900 -96.654 -0.184 -9.940 -99.200 -91.000 TYR 14 0.840 -107.914 5.752 1.838 -99.200 -91.000 PHE 23 1.000 -104.374 6.629 4.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1hN1 CYS 20 HA -0.13 0.03 -0.11 -0.75 4.58 3.62 1s1hN1 CYS 20 HB2 -0.02 0.06 -0.25 -0.04 2.97 2.71 1s1hN1 CYS 20 HB3 -0.01 -0.40 -0.23 -0.04 2.97 2.29 1s1hN1 ARG 21 H -0.01 0.30 0.08 -0.55 8.46 8.28 1s1hN1 ARG 21 HA -0.02 0.10 0.31 -0.75 4.34 3.97 1s1hN1 ARG 21 HB2 0.01 0.43 0.28 -0.04 1.90 2.57 1s1hN1 ARG 21 HB3 0.01 -0.16 0.09 -0.04 1.80 1.70 1s1hN1 ARG 21 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 1s1hN1 ARG 21 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.69 1s1hN1 ARG 21 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1s1hN1 ARG 21 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 1s1hN1 VAL 22 H 0.01 -0.15 -0.08 -0.55 8.24 7.47 1s1hN1 VAL 22 HA 0.00 0.23 0.56 -0.75 4.13 4.17 1s1hN1 VAL 22 HB 0.02 0.03 0.07 -0.04 2.12 2.19 1s1hN1 VAL 22 HG13 0.02 -0.14 0.02 -0.04 0.97 0.82 1s1hN1 VAL 22 HG23 0.01 0.03 -0.18 -0.04 0.95 0.76 1s1hN1 CYS 23 H -0.01 -0.04 -0.27 -0.55 8.50 7.64 1s1hN1 CYS 23 HA -0.01 0.13 0.33 -0.75 4.58 4.28 1s1hN1 CYS 23 HB2 -0.00 -0.14 0.05 -0.04 2.97 2.83 1s1hN1 CYS 23 HB3 -0.01 -0.05 0.11 -0.04 2.97 2.98 1s1hN1 SER 24 H -0.05 0.11 -0.45 -0.55 8.46 7.53 1s1hN1 SER 24 HA -0.16 0.34 0.26 -0.75 4.49 4.17 1s1hN1 SER 24 HB2 -0.06 0.07 -0.16 -0.04 3.95 3.76 1s1hN1 SER 24 HB3 -0.04 0.15 0.32 -0.04 3.93 4.31 1s1hN1 SER 25 H -0.04 -0.04 -0.14 -0.55 8.46 7.70 1s1hN1 SER 25 HA 0.00 0.07 0.81 -0.75 4.49 4.61 1s1hN1 SER 25 HB2 0.00 -0.07 0.06 -0.04 3.95 3.91 1s1hN1 SER 25 HB3 -0.00 0.47 0.17 -0.04 3.93 4.53 1s1hN1 HIS 26 H 0.11 0.19 0.21 -0.55 8.41 8.38 1s1hN1 HIS 26 HA 0.00 0.11 0.26 -0.75 4.63 4.25 1s1hN1 HIS 26 HB2 0.00 -0.05 0.11 -0.04 3.26 3.29 1s1hN1 HIS 26 HB3 0.00 -0.02 0.00 -0.04 3.20 3.14 1s1hN1 HIS 26 HD2 0.00 0.01 0.11 -0.04 6.97 7.05 1s1hN1 HIS 26 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1s1hN1 THR 27 H 0.07 0.04 -0.25 -0.55 8.28 7.59 1s1hN1 THR 27 HA 0.05 0.05 0.01 -0.75 4.39 3.75 1s1hN1 THR 27 HB 0.04 -0.01 0.08 -0.04 4.32 4.38 1s1hN1 THR 27 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 1s1hN1 GLY 28 H 0.02 0.22 -0.43 -0.55 8.43 7.69 1s1hN1 GLY 28 HA2 0.01 0.10 0.36 -0.51 4.01 3.97 1s1hN1 GLY 28 HA3 0.00 0.00 0.51 -0.51 4.01 4.02 1s1hN1 LEU 29 H 0.00 0.33 0.11 -0.55 8.37 8.26 1s1hN1 LEU 29 HA -0.02 0.03 0.72 -0.75 4.35 4.32 1s1hN1 LEU 29 HB2 -0.00 -0.03 -0.10 -0.04 1.64 1.47 1s1hN1 LEU 29 HB3 -0.00 0.11 -0.08 -0.04 1.64 1.62 1s1hN1 LEU 29 HG -0.03 0.03 -0.14 -0.04 1.64 1.45 1s1hN1 LEU 29 HD13 -0.01 0.15 -0.44 -0.04 0.93 0.59 1s1hN1 LEU 29 HD23 -0.00 -0.05 0.05 -0.04 0.89 0.84 1s1hN1 VAL 30 H -0.09 0.11 0.11 -0.55 8.24 7.83 1s1hN1 VAL 30 HA -0.04 0.17 0.58 -0.75 4.13 4.09 1s1hN1 VAL 30 HB -0.16 0.10 0.11 -0.04 2.12 2.13 1s1hN1 VAL 30 HG13 -0.07 -0.05 0.04 -0.04 0.97 0.85 1s1hN1 VAL 30 HG23 0.00 -0.07 0.06 -0.04 0.95 0.90 1s1hN1 ARG 31 H -0.00 0.16 0.19 -0.55 8.46 8.26 1s1hN1 ARG 31 HA 0.01 0.17 0.37 -0.75 4.34 4.13 1s1hN1 ARG 31 HB2 -0.00 0.07 0.03 -0.04 1.90 1.95 1s1hN1 ARG 31 HB3 -0.00 0.04 0.13 -0.04 1.80 1.93 1s1hN1 ARG 31 HG2 -0.01 -0.11 0.14 -0.04 1.67 1.66 1s1hN1 ARG 31 HG3 -0.01 0.06 -0.11 -0.04 1.67 1.58 1s1hN1 ARG 31 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.19 1s1hN1 ARG 31 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1s1hN1 LYS 32 H 0.01 0.01 -0.07 -0.55 8.42 7.82 1s1hN1 LYS 32 HA -0.06 0.11 0.17 -0.75 4.32 3.79 1s1hN1 LYS 32 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 1s1hN1 LYS 32 HB3 -0.01 -0.11 0.07 -0.04 1.79 1.69 1s1hN1 LYS 32 HG2 -0.36 0.04 -0.19 -0.04 1.46 0.92 1s1hN1 LYS 32 HG3 -0.12 0.03 0.01 -0.04 1.46 1.34 1s1hN1 LYS 32 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 1s1hN1 LYS 32 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 1s1hN1 LYS 32 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.87 1s1hN1 LYS 32 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 1s1hN1 TYR 33 H 0.29 -0.04 -0.19 -0.55 8.29 7.80 1s1hN1 TYR 33 HA 0.00 0.14 0.51 -0.75 4.56 4.45 1s1hN1 TYR 33 HB2 -0.06 -0.05 0.06 -0.04 3.06 2.97 1s1hN1 TYR 33 HB3 0.04 -0.03 -0.02 -0.04 2.98 2.93 1s1hN1 TYR 33 HD2 -0.02 -0.06 0.02 -0.04 7.15 7.04 1s1hN1 TYR 33 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 1s1hN1 ASP 34 H 0.09 0.28 -0.36 -0.55 8.40 7.87 1s1hN1 ASP 34 HA 0.03 0.08 0.27 -0.75 4.63 4.25 1s1hN1 ASP 34 HB2 0.01 0.42 -0.06 -0.04 2.71 3.04 1s1hN1 ASP 34 HB3 0.02 0.03 0.12 -0.04 2.70 2.82 1s1hN1 LEU 35 H 0.11 0.00 -0.34 -0.55 8.37 7.60 1s1hN1 LEU 35 HA 0.04 0.04 1.05 -0.75 4.35 4.73 1s1hN1 LEU 35 HB2 0.19 -0.03 -0.12 -0.04 1.64 1.64 1s1hN1 LEU 35 HB3 0.09 -0.23 0.12 -0.04 1.64 1.59 1s1hN1 LEU 35 HG 0.08 0.37 -0.17 -0.04 1.64 1.88 1s1hN1 LEU 35 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 1s1hN1 LEU 35 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 1s1hN1 ASN 36 H 0.04 0.03 0.10 -0.55 8.53 8.16 1s1hN1 ASN 36 HA 0.04 0.02 0.32 -0.75 4.76 4.39 1s1hN1 ASN 36 HB2 0.04 0.44 0.27 -0.04 2.88 3.60 1s1hN1 ASN 36 HB3 0.07 -0.48 0.19 -0.04 2.79 2.53 1s1hN1 ASN 36 HD21 0.19 0.10 -0.13 -0.04 7.03 7.14 1s1hN1 ASN 36 HD22 0.04 0.13 -0.29 -0.04 7.74 7.58 1s1hN1 ILE 37 H 0.02 0.02 0.22 -0.55 8.25 7.96 1s1hN1 ILE 37 HA -0.01 0.00 0.51 -0.75 4.18 3.93 1s1hN1 ILE 37 HB 0.00 0.07 0.16 -0.04 1.89 2.09 1s1hN1 ILE 37 HG12 0.00 0.00 -0.08 -0.04 1.49 1.37 1s1hN1 ILE 37 HG13 -0.00 0.04 0.06 -0.04 1.21 1.27 1s1hN1 ILE 37 HG23 0.01 -0.10 0.08 -0.04 0.93 0.87 1s1hN1 ILE 37 HD13 0.00 0.03 0.00 -0.04 0.88 0.87 1s1hN1 CYS 38 H 0.02 -0.22 -0.11 -0.55 8.50 7.64 1s1hN1 CYS 38 HA -0.00 0.32 0.22 -0.75 4.58 4.37 1s1hN1 CYS 38 HB2 0.01 -0.34 0.07 -0.04 2.97 2.68 1s1hN1 CYS 38 HB3 0.00 0.21 0.26 -0.04 2.97 3.40 1s1hN1 ARG 39 H 0.01 0.34 0.19 -0.55 8.46 8.45 1s1hN1 ARG 39 HA 0.04 0.11 0.55 -0.75 4.34 4.29 1s1hN1 ARG 39 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 1s1hN1 ARG 39 HB3 0.03 0.01 0.05 -0.04 1.80 1.86 1s1hN1 ARG 39 HG2 0.16 -0.09 0.06 -0.04 1.67 1.76 1s1hN1 ARG 39 HG3 0.09 0.03 0.07 -0.04 1.67 1.82 1s1hN1 ARG 39 HD2 0.06 0.04 -0.01 -0.04 3.22 3.28 1s1hN1 ARG 39 HD3 0.03 0.03 -0.01 -0.04 3.22 3.24 1s1hN1 GLN 40 H 0.03 0.11 -0.20 -0.55 8.47 7.85 1s1hN1 GLN 40 HA 0.02 0.17 0.17 -0.75 4.36 3.96 1s1hN1 GLN 40 HB2 0.01 -0.12 0.09 -0.04 2.15 2.08 1s1hN1 GLN 40 HB3 0.00 0.09 -0.04 -0.04 2.02 2.03 1s1hN1 GLN 40 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 1s1hN1 GLN 40 HG3 0.01 0.07 0.00 -0.04 2.39 2.43 1s1hN1 GLN 40 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.97 1s1hN1 GLN 40 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1s1hN1 CYS 41 H 0.03 -0.13 -0.03 -0.55 8.50 7.82 1s1hN1 CYS 41 HA -0.00 0.18 0.37 -0.75 4.58 4.38 1s1hN1 CYS 41 HB2 0.03 -0.38 0.40 -0.04 2.97 2.98 1s1hN1 CYS 41 HB3 0.02 0.19 0.12 -0.04 2.97 3.26 1s1hN1 PHE 42 H 0.13 0.31 -0.31 -0.55 8.34 7.91 1s1hN1 PHE 42 HA -0.14 0.02 0.38 -0.75 4.62 4.13 1s1hN1 PHE 42 HB2 -0.20 0.01 0.13 -0.04 3.15 3.05 1s1hN1 PHE 42 HB3 -0.13 0.15 0.27 -0.04 3.06 3.30 1s1hN1 PHE 42 HD2 -0.42 -0.01 0.02 -0.04 7.28 6.83 1s1hN1 PHE 42 HE2 -0.52 0.02 -0.02 -0.04 7.38 6.82 1s1hN1 PHE 42 HZ -0.13 0.03 -0.02 -0.04 7.32 7.16 1s1hN1 ARG 43 H 0.01 0.65 -0.09 -0.55 8.46 8.47 1s1hN1 ARG 43 HA -0.38 0.05 0.42 -0.75 4.34 3.67 1s1hN1 ARG 43 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 1s1hN1 ARG 43 HB3 -0.04 0.09 0.13 -0.04 1.80 1.95 1s1hN1 ARG 43 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.54 1s1hN1 ARG 43 HG3 -0.07 0.01 -0.14 -0.04 1.67 1.42 1s1hN1 ARG 43 HD2 -0.08 -0.02 0.02 -0.04 3.22 3.09 1s1hN1 ARG 43 HD3 -0.05 0.00 -0.00 -0.04 3.22 3.13 1s1hN1 GLU 44 H -0.06 0.37 -0.09 -0.55 8.60 8.27 1s1hN1 GLU 44 HA -0.06 0.05 0.34 -0.75 4.29 3.87 1s1hN1 GLU 44 HB2 -0.03 -0.03 0.23 -0.04 2.09 2.22 1s1hN1 GLU 44 HB3 -0.03 -0.00 0.00 -0.04 1.99 1.92 1s1hN1 GLU 44 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 1s1hN1 GLU 44 HG3 -0.02 -0.01 -0.31 -0.04 2.34 1.97 1s1hN1 LYS 45 H -0.09 0.76 0.03 -0.55 8.42 8.58 1s1hN1 LYS 45 HA -0.04 -0.00 0.36 -0.75 4.32 3.88 1s1hN1 LYS 45 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.89 1s1hN1 LYS 45 HB3 -0.07 0.07 0.06 -0.04 1.79 1.81 1s1hN1 LYS 45 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1s1hN1 LYS 45 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1s1hN1 LYS 45 HD2 -0.01 0.04 -0.18 -0.04 1.69 1.50 1s1hN1 LYS 45 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1s1hN1 LYS 45 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1s1hN1 LYS 45 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1s1hN1 ALA 46 H -0.25 0.36 -0.27 -0.55 8.40 7.69 1s1hN1 ALA 46 HA -0.15 -0.02 0.31 -0.75 4.34 3.73 1s1hN1 ALA 46 HB3 -0.41 -0.00 0.11 -0.04 1.41 1.06 1s1hN1 ASN 47 H -0.12 0.29 -0.43 -0.55 8.53 7.72 1s1hN1 ASN 47 HA -0.07 -0.06 0.24 -0.75 4.76 4.11 1s1hN1 ASN 47 HB2 -0.07 0.03 0.14 -0.04 2.88 2.94 1s1hN1 ASN 47 HB3 -0.05 0.02 0.11 -0.04 2.79 2.83 1s1hN1 ASN 47 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.86 1s1hN1 ASN 47 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.56 1s1hN1 ASP 48 H -0.05 0.24 -0.22 -0.55 8.40 7.82 1s1hN1 ASP 48 HA -0.03 0.15 0.53 -0.75 4.63 4.53 1s1hN1 ASP 48 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 1s1hN1 ASP 48 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.62