============================================================================= 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. HIS 11 0.900 87.639 16.039 -26.143 -99.200 -91.000 HIS 14 0.900 86.499 20.394 -27.194 -99.200 -91.000 HIS 15 0.900 83.249 24.953 -30.150 -99.200 -91.000 TYR 21 0.840 82.937 18.333 -36.092 -99.200 -91.000 TYR 22 0.840 77.832 21.123 -31.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gycZ1 LEU 27 HA 0.04 -0.05 0.08 -0.75 4.35 3.67 2gycZ1 LEU 27 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 2gycZ1 LEU 27 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 2gycZ1 LEU 27 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 2gycZ1 LEU 27 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2gycZ1 LEU 27 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 2gycZ1 SER 28 H 0.04 0.16 0.04 -0.55 8.46 8.15 2gycZ1 SER 28 HA 0.03 0.12 0.85 -0.75 4.49 4.74 2gycZ1 SER 28 HB2 0.02 -0.00 0.00 -0.04 3.95 3.93 2gycZ1 SER 28 HB3 0.04 -0.05 0.09 -0.04 3.93 3.96 2gycZ1 VAL 29 H 0.01 0.20 0.15 -0.55 8.24 8.05 2gycZ1 VAL 29 HA 0.18 0.09 0.71 -0.75 4.13 4.36 2gycZ1 VAL 29 HB -0.07 0.27 -0.34 -0.04 2.12 1.95 2gycZ1 VAL 29 HG13 -0.41 -0.06 -0.38 -0.04 0.97 0.08 2gycZ1 VAL 29 HG23 0.07 -0.00 -0.44 -0.04 0.95 0.54 2gycZ1 ASP 30 H -0.26 0.01 -0.04 -0.55 8.40 7.57 2gycZ1 ASP 30 HA -0.01 0.10 0.30 -0.75 4.63 4.26 2gycZ1 ASP 30 HB2 0.17 0.03 0.04 -0.04 2.71 2.90 2gycZ1 ASP 30 HB3 -0.41 -0.19 0.12 -0.04 2.70 2.18 2gycZ1 LYS 31 H -0.29 -0.01 -0.00 -0.55 8.42 7.56 2gycZ1 LYS 31 HA -0.08 0.10 0.44 -0.75 4.32 4.02 2gycZ1 LYS 31 HB2 -0.09 0.03 -0.01 -0.04 1.87 1.76 2gycZ1 LYS 31 HB3 -0.10 0.01 0.07 -0.04 1.79 1.74 2gycZ1 LYS 31 HG2 -0.20 -0.24 0.03 -0.04 1.46 1.00 2gycZ1 LYS 31 HG3 -0.13 0.09 -0.02 -0.04 1.46 1.37 2gycZ1 LYS 31 HD2 -0.21 0.07 0.01 -0.04 1.69 1.52 2gycZ1 LYS 31 HD3 -0.52 -0.15 0.06 -0.04 1.68 1.03 2gycZ1 LYS 31 HE2 -0.71 -0.08 -0.20 -0.04 2.99 1.96 2gycZ1 LYS 31 HE3 -0.45 -0.08 -0.17 -0.04 2.99 2.24 2gycZ1 THR 32 H -0.23 -0.08 -0.16 -0.55 8.28 7.26 2gycZ1 THR 32 HA -0.08 0.18 0.52 -0.75 4.39 4.26 2gycZ1 THR 32 HB -0.09 0.01 -0.01 -0.04 4.32 4.19 2gycZ1 THR 32 HG23 -0.15 -0.02 -0.25 -0.04 1.22 0.76 2gycZ1 SER 33 H -0.05 0.23 0.10 -0.55 8.46 8.19 2gycZ1 SER 33 HA -0.03 0.08 0.61 -0.75 4.49 4.40 2gycZ1 SER 33 HB2 -0.02 -0.05 -0.02 -0.04 3.95 3.81 2gycZ1 SER 33 HB3 -0.01 0.03 0.04 -0.04 3.93 3.94 2gycZ1 GLY 34 H 0.01 0.34 0.06 -0.55 8.43 8.30 2gycZ1 GLY 34 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 2gycZ1 GLY 34 HA3 0.01 0.10 0.84 -0.51 4.01 4.45 2gycZ1 GLU 35 H 0.03 0.10 0.07 -0.55 8.60 8.25 2gycZ1 GLU 35 HA 0.05 0.06 0.39 -0.75 4.29 4.03 2gycZ1 GLU 35 HB2 0.04 -0.06 0.05 -0.04 2.09 2.08 2gycZ1 GLU 35 HB3 0.06 0.03 0.00 -0.04 1.99 2.05 2gycZ1 GLU 35 HG2 0.02 -0.02 0.10 -0.04 2.34 2.40 2gycZ1 GLU 35 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 2gycZ1 LYS 36 H 0.08 0.26 0.22 -0.55 8.42 8.43 2gycZ1 LYS 36 HA 0.13 0.08 0.48 -0.75 4.32 4.26 2gycZ1 LYS 36 HB2 0.12 -0.03 -0.05 -0.04 1.87 1.87 2gycZ1 LYS 36 HB3 0.13 0.11 -0.53 -0.04 1.79 1.47 2gycZ1 LYS 36 HG2 0.07 -0.06 -0.29 -0.04 1.46 1.14 2gycZ1 LYS 36 HG3 0.07 -0.03 -0.08 -0.04 1.46 1.38 2gycZ1 LYS 36 HD2 0.04 0.07 -0.11 -0.04 1.69 1.65 2gycZ1 LYS 36 HD3 0.06 -0.03 -0.84 -0.04 1.68 0.82 2gycZ1 LYS 36 HE2 -0.01 -0.11 -0.11 -0.04 2.99 2.72 2gycZ1 LYS 36 HE3 0.03 -0.03 -0.15 -0.04 2.99 2.79 2gycZ1 HIS 37 H 0.02 0.30 0.06 -0.55 8.41 8.23 2gycZ1 HIS 37 HA -0.08 0.07 0.54 -0.75 4.63 4.39 2gycZ1 HIS 37 HB2 -0.13 0.14 -0.22 -0.04 3.26 3.01 2gycZ1 HIS 37 HB3 -0.66 0.01 0.07 -0.04 3.20 2.58 2gycZ1 HIS 37 HD2 -0.06 0.08 0.13 -0.04 6.97 7.07 2gycZ1 HIS 37 HE1 -0.04 0.02 -0.04 -0.04 7.75 7.64 2gycZ1 LEU 38 H -0.33 0.18 0.09 -0.55 8.37 7.77 2gycZ1 LEU 38 HA -0.16 0.13 0.44 -0.75 4.35 4.01 2gycZ1 LEU 38 HB2 -0.22 -0.01 0.18 -0.04 1.64 1.55 2gycZ1 LEU 38 HB3 -0.13 0.04 0.23 -0.04 1.64 1.74 2gycZ1 LEU 38 HG -0.07 0.04 0.04 -0.04 1.64 1.61 2gycZ1 LEU 38 HD13 -0.08 -0.03 0.04 -0.04 0.93 0.82 2gycZ1 LEU 38 HD23 -0.05 0.01 0.05 -0.04 0.89 0.85 2gycZ1 ARG 39 H -0.30 0.63 -0.48 -0.55 8.46 7.76 2gycZ1 ARG 39 HA -0.11 0.14 0.75 -0.75 4.34 4.36 2gycZ1 ARG 39 HB2 -0.05 -0.12 0.03 -0.04 1.90 1.72 2gycZ1 ARG 39 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 2gycZ1 ARG 39 HG2 -0.57 -0.12 -0.66 -0.04 1.67 0.28 2gycZ1 ARG 39 HG3 -0.11 -0.03 -0.10 -0.04 1.67 1.39 2gycZ1 ARG 39 HD2 -0.12 0.23 0.24 -0.04 3.22 3.52 2gycZ1 ARG 39 HD3 -0.12 -0.04 -0.01 -0.04 3.22 3.02 2gycZ1 HIS 40 H -0.35 0.06 0.13 -0.55 8.41 7.72 2gycZ1 HIS 40 HA 0.07 0.17 0.89 -0.75 4.63 5.01 2gycZ1 HIS 40 HB2 0.11 -0.09 0.14 -0.04 3.26 3.37 2gycZ1 HIS 40 HB3 0.08 -0.01 0.03 -0.04 3.20 3.26 2gycZ1 HIS 40 HD2 0.10 -0.01 -0.01 -0.04 6.97 7.01 2gycZ1 HIS 40 HE1 0.04 -0.04 -0.08 -0.04 7.75 7.63 2gycZ1 HIS 41 H 0.21 0.03 0.13 -0.55 8.41 8.24 2gycZ1 HIS 41 HA -0.16 0.30 0.55 -0.75 4.63 4.57 2gycZ1 HIS 41 HB2 -0.08 -0.28 0.34 -0.04 3.26 3.19 2gycZ1 HIS 41 HB3 -0.05 0.07 0.15 -0.04 3.20 3.32 2gycZ1 HIS 41 HD2 0.04 -0.05 -0.20 -0.04 6.97 6.71 2gycZ1 HIS 41 HE1 0.02 0.03 -0.05 -0.04 7.75 7.71 2gycZ1 ILE 42 H 0.02 0.00 0.28 -0.55 8.25 8.00 2gycZ1 ILE 42 HA 0.06 0.25 0.84 -0.75 4.18 4.59 2gycZ1 ILE 42 HB 0.25 -0.15 -0.04 -0.04 1.89 1.91 2gycZ1 ILE 42 HG12 0.11 -0.06 -0.37 -0.04 1.49 1.12 2gycZ1 ILE 42 HG13 0.29 0.20 -0.06 -0.04 1.21 1.61 2gycZ1 ILE 42 HG23 0.07 0.04 -0.29 -0.04 0.93 0.71 2gycZ1 ILE 42 HD13 0.18 0.05 -0.22 -0.04 0.88 0.85 2gycZ1 THR 43 H -0.04 0.24 0.02 -0.55 8.28 7.95 2gycZ1 THR 43 HA -0.14 0.08 0.47 -0.75 4.39 4.04 2gycZ1 THR 43 HB -0.04 0.02 0.21 -0.04 4.32 4.47 2gycZ1 THR 43 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.13 2gycZ1 ALA 44 H -0.07 0.13 0.22 -0.55 8.40 8.13 2gycZ1 ALA 44 HA -0.03 0.11 0.46 -0.75 4.34 4.13 2gycZ1 ALA 44 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.22 2gycZ1 ASP 45 H -0.03 -0.21 0.26 -0.55 8.40 7.87 2gycZ1 ASP 45 HA -0.02 0.04 0.43 -0.75 4.63 4.32 2gycZ1 ASP 45 HB2 -0.04 0.13 -0.17 -0.04 2.71 2.58 2gycZ1 ASP 45 HB3 -0.06 -0.09 -0.14 -0.04 2.70 2.37 2gycZ1 GLY 46 H 0.00 -0.15 0.25 -0.55 8.43 7.99 2gycZ1 GLY 46 HA2 0.01 -0.40 0.58 -0.51 4.01 3.69 2gycZ1 GLY 46 HA3 0.02 0.13 0.43 -0.51 4.01 4.08 2gycZ1 TYR 47 H -0.23 0.14 0.26 -0.55 8.29 7.91 2gycZ1 TYR 47 HA -0.59 0.09 0.38 -0.75 4.56 3.68 2gycZ1 TYR 47 HB2 -0.11 -0.07 0.02 -0.04 3.06 2.86 2gycZ1 TYR 47 HB3 -0.13 0.27 -0.34 -0.04 2.98 2.75 2gycZ1 TYR 47 HD2 -0.06 -0.09 -0.20 -0.04 7.15 6.77 2gycZ1 TYR 47 HE2 -0.01 0.09 -0.08 -0.04 6.85 6.81 2gycZ1 TYR 48 H 0.03 0.04 0.06 -0.55 8.29 7.87 2gycZ1 TYR 48 HA -0.23 0.16 0.42 -0.75 4.56 4.15 2gycZ1 TYR 48 HB2 -0.04 0.03 -0.08 -0.04 3.06 2.92 2gycZ1 TYR 48 HB3 -0.11 0.16 0.09 -0.04 2.98 3.08 2gycZ1 TYR 48 HD2 -0.01 -0.33 -0.00 -0.04 7.15 6.76 2gycZ1 TYR 48 HE2 -0.00 -0.06 -0.04 -0.04 6.85 6.72 2gycZ1 ARG 49 H 0.47 -0.29 0.23 -0.55 8.46 8.31 2gycZ1 ARG 49 HA 0.14 0.11 0.40 -0.75 4.34 4.24 2gycZ1 ARG 49 HB2 0.09 0.25 0.08 -0.04 1.90 2.28 2gycZ1 ARG 49 HB3 0.09 -0.07 -0.13 -0.04 1.80 1.65 2gycZ1 ARG 49 HG2 0.07 0.02 0.08 -0.04 1.67 1.80 2gycZ1 ARG 49 HG3 0.06 0.02 0.13 -0.04 1.67 1.84 2gycZ1 ARG 49 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 2gycZ1 ARG 49 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 2gycZ1 GLY 50 H 0.57 -0.21 0.14 -0.55 8.43 8.38 2gycZ1 GLY 50 HA2 0.12 0.16 0.43 -0.51 4.01 4.21 2gycZ1 GLY 50 HA3 0.29 -0.07 0.43 -0.51 4.01 4.14 2gycZ1 ARG 51 H 0.19 -0.06 0.16 -0.55 8.46 8.20 2gycZ1 ARG 51 HA 0.07 0.10 0.45 -0.75 4.34 4.21 2gycZ1 ARG 51 HB2 0.07 0.17 -0.36 -0.04 1.90 1.74 2gycZ1 ARG 51 HB3 0.06 -0.08 -0.06 -0.04 1.80 1.68 2gycZ1 ARG 51 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 2gycZ1 ARG 51 HG3 0.04 0.03 0.16 -0.04 1.67 1.86 2gycZ1 ARG 51 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 2gycZ1 ARG 51 HD3 0.02 -0.01 0.02 -0.04 3.22 3.22 2gycZ1 LYS 52 H 0.11 0.00 0.15 -0.55 8.42 8.13 2gycZ1 LYS 52 HA 0.05 0.15 0.41 -0.75 4.32 4.19 2gycZ1 LYS 52 HB2 0.11 -0.05 0.15 -0.04 1.87 2.04 2gycZ1 LYS 52 HB3 0.07 -0.26 0.25 -0.04 1.79 1.81 2gycZ1 LYS 52 HG2 0.05 0.02 0.06 -0.04 1.46 1.55 2gycZ1 LYS 52 HG3 0.05 0.07 0.03 -0.04 1.46 1.56 2gycZ1 LYS 52 HD2 0.06 -0.00 0.05 -0.04 1.69 1.76 2gycZ1 LYS 52 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 2gycZ1 LYS 52 HE2 0.06 0.08 -0.02 -0.04 2.99 3.06 2gycZ1 LYS 52 HE3 0.10 0.00 0.19 -0.04 2.99 3.24 2gycZ1 VAL 53 H 0.07 0.01 0.10 -0.55 8.24 7.88 2gycZ1 VAL 53 HA 0.09 -0.08 0.43 -0.75 4.13 3.81 2gycZ1 VAL 53 HB 0.07 0.45 0.26 -0.04 2.12 2.86 2gycZ1 VAL 53 HG13 0.21 -0.04 -0.15 -0.04 0.97 0.95 2gycZ1 VAL 53 HG23 0.21 -0.07 -0.17 -0.04 0.95 0.88 2gycZ1 ILE 54 H 0.05 0.07 0.15 -0.55 8.25 7.96 2gycZ1 ILE 54 HA 0.01 0.32 0.92 -0.75 4.18 4.68 2gycZ1 ILE 54 HB 0.01 0.02 0.10 -0.04 1.89 1.98 2gycZ1 ILE 54 HG12 0.02 0.07 -0.30 -0.04 1.49 1.23 2gycZ1 ILE 54 HG13 0.02 0.02 -0.05 -0.04 1.21 1.16 2gycZ1 ILE 54 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 2gycZ1 ILE 54 HD13 0.03 -0.04 0.06 -0.04 0.88 0.88 2gycZ1 ALA 55 H -0.00 0.18 0.02 -0.55 8.40 8.05 2gycZ1 ALA 55 HA -0.01 0.23 0.68 -0.75 4.34 4.48 2gycZ1 ALA 55 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.29