============================================================================= 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. TYR 6 0.840 30.279 36.134 37.562 -99.200 -91.000 PHE 15 1.000 37.918 39.837 37.167 -99.200 -91.000 HIS 20 0.900 36.696 40.133 30.201 -99.200 -91.000 HIS 24 0.900 42.817 38.829 38.065 -99.200 -91.000 HIS 28 0.900 45.914 36.176 41.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1meyG1 THR 56 HA 0.00 -0.11 0.20 -0.75 4.39 3.72 1meyG1 THR 56 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 1meyG1 THR 56 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1meyG1 GLY 57 H 0.00 -0.00 0.03 -0.55 8.43 7.91 1meyG1 GLY 57 HA2 0.01 -0.11 0.37 -0.51 4.01 3.77 1meyG1 GLY 57 HA3 0.01 0.15 0.48 -0.51 4.01 4.15 1meyG1 GLU 58 H 0.01 0.03 0.17 -0.55 8.60 8.26 1meyG1 GLU 58 HA -0.00 0.08 0.55 -0.75 4.29 4.16 1meyG1 GLU 58 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1meyG1 GLU 58 HB3 -0.01 0.01 0.14 -0.04 1.99 2.09 1meyG1 GLU 58 HG2 0.01 0.02 0.08 -0.04 2.34 2.40 1meyG1 GLU 58 HG3 0.01 -0.05 0.16 -0.04 2.34 2.42 1meyG1 LYS 59 H -0.01 0.12 0.01 -0.55 8.42 7.99 1meyG1 LYS 59 HA 0.07 0.04 0.50 -0.75 4.32 4.17 1meyG1 LYS 59 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.84 1meyG1 LYS 59 HB3 0.01 -0.04 -0.09 -0.04 1.79 1.63 1meyG1 LYS 59 HG2 0.03 0.14 -0.29 -0.04 1.46 1.29 1meyG1 LYS 59 HG3 -0.00 0.13 -0.27 -0.04 1.46 1.28 1meyG1 LYS 59 HD2 -0.04 0.01 -0.15 -0.04 1.69 1.47 1meyG1 LYS 59 HD3 -0.02 -0.12 -0.48 -0.04 1.68 1.02 1meyG1 LYS 59 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1meyG1 LYS 59 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.98 1meyG1 PRO 60 HA -0.12 0.06 0.35 -0.51 4.44 4.21 1meyG1 PRO 60 HB2 -0.51 0.01 -0.02 -0.04 2.28 1.72 1meyG1 PRO 60 HB3 -0.18 -0.02 0.10 -0.04 2.02 1.88 1meyG1 PRO 60 HG2 -0.48 -0.00 -0.06 -0.04 2.03 1.45 1meyG1 PRO 60 HG3 -0.12 0.02 0.03 -0.04 2.03 1.92 1meyG1 PRO 60 HD2 0.07 0.19 0.04 -0.04 3.68 3.94 1meyG1 PRO 60 HD3 -0.02 -0.03 -0.08 -0.04 3.65 3.49 1meyG1 TYR 61 H 0.08 0.38 -0.29 -0.55 8.29 7.91 1meyG1 TYR 61 HA 0.07 0.10 0.67 -0.75 4.56 4.65 1meyG1 TYR 61 HB2 0.17 0.01 -0.24 -0.04 3.06 2.96 1meyG1 TYR 61 HB3 0.11 -0.04 -0.12 -0.04 2.98 2.89 1meyG1 TYR 61 HD2 0.04 0.07 -0.33 -0.04 7.15 6.88 1meyG1 TYR 61 HE2 0.01 0.06 -0.03 -0.04 6.85 6.85 1meyG1 LYS 62 H 0.23 0.20 0.13 -0.55 8.42 8.43 1meyG1 LYS 62 HA 0.24 0.30 0.78 -0.75 4.32 4.88 1meyG1 LYS 62 HB2 0.07 0.00 -0.34 -0.04 1.87 1.56 1meyG1 LYS 62 HB3 0.08 -0.04 -0.18 -0.04 1.79 1.61 1meyG1 LYS 62 HG2 0.04 0.05 -0.45 -0.04 1.46 1.05 1meyG1 LYS 62 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 1meyG1 LYS 62 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 1meyG1 LYS 62 HD3 0.02 -0.07 -0.09 -0.04 1.68 1.51 1meyG1 LYS 62 HE2 -0.01 0.73 0.08 -0.04 2.99 3.74 1meyG1 LYS 62 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 1meyG1 CYS 63 H 0.26 0.77 0.16 -0.55 8.50 9.14 1meyG1 CYS 63 HA 0.24 0.15 0.55 -0.75 4.58 4.77 1meyG1 CYS 63 HB2 0.51 0.13 0.12 -0.04 2.97 3.70 1meyG1 CYS 63 HB3 0.25 -0.33 0.23 -0.04 2.97 3.07 1meyG1 PRO 64 HA 0.04 0.18 0.60 -0.51 4.44 4.75 1meyG1 PRO 64 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 1meyG1 PRO 64 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 1meyG1 PRO 64 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 1meyG1 PRO 64 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1meyG1 PRO 64 HD2 0.10 0.01 0.27 -0.04 3.68 4.02 1meyG1 PRO 64 HD3 0.09 0.27 0.27 -0.04 3.65 4.23 1meyG1 GLU 65 H 0.02 -0.02 -0.17 -0.55 8.60 7.88 1meyG1 GLU 65 HA -0.12 0.19 0.65 -0.75 4.29 4.26 1meyG1 GLU 65 HB2 -0.44 -0.07 0.14 -0.04 2.09 1.68 1meyG1 GLU 65 HB3 -1.05 0.04 -0.02 -0.04 1.99 0.92 1meyG1 GLU 65 HG2 -0.63 0.03 0.03 -0.04 2.34 1.74 1meyG1 GLU 65 HG3 -0.23 0.05 0.08 -0.04 2.34 2.19 1meyG1 CYS 66 H 0.14 -0.12 -0.06 -0.55 8.50 7.91 1meyG1 CYS 66 HA 0.06 0.33 0.93 -0.75 4.58 5.15 1meyG1 CYS 66 HB2 0.14 0.05 0.11 -0.04 2.97 3.22 1meyG1 CYS 66 HB3 0.28 0.05 -0.11 -0.04 2.97 3.15 1meyG1 GLY 67 H 0.09 0.29 -0.08 -0.55 8.43 8.18 1meyG1 GLY 67 HA2 0.05 0.17 0.31 -0.51 4.01 4.03 1meyG1 GLY 67 HA3 0.02 0.08 0.40 -0.51 4.01 4.00 1meyG1 LYS 68 H 0.07 -0.13 -0.26 -0.55 8.42 7.54 1meyG1 LYS 68 HA -0.16 0.11 0.44 -0.75 4.32 3.95 1meyG1 LYS 68 HB2 -0.15 0.06 0.02 -0.04 1.87 1.76 1meyG1 LYS 68 HB3 -0.20 -0.14 0.07 -0.04 1.79 1.48 1meyG1 LYS 68 HG2 -1.33 -0.01 -0.24 -0.04 1.46 -0.16 1meyG1 LYS 68 HG3 -0.48 0.04 0.06 -0.04 1.46 1.04 1meyG1 LYS 68 HD2 -0.26 0.02 -0.01 -0.04 1.69 1.39 1meyG1 LYS 68 HD3 -0.76 -0.04 -0.04 -0.04 1.68 0.79 1meyG1 LYS 68 HE2 -0.58 0.06 -0.04 -0.04 2.99 2.40 1meyG1 LYS 68 HE3 -0.24 0.02 0.01 -0.04 2.99 2.73 1meyG1 SER 69 H -0.28 0.13 0.21 -0.55 8.46 7.97 1meyG1 SER 69 HA -0.09 0.26 0.97 -0.75 4.49 4.88 1meyG1 SER 69 HB2 -0.15 -0.07 0.12 -0.04 3.95 3.80 1meyG1 SER 69 HB3 -0.07 0.06 -0.05 -0.04 3.93 3.82 1meyG1 PHE 70 H 0.16 0.88 0.21 -0.55 8.34 9.04 1meyG1 PHE 70 HA 0.06 0.16 0.84 -0.75 4.62 4.92 1meyG1 PHE 70 HB2 0.15 -0.05 -0.20 -0.04 3.15 3.00 1meyG1 PHE 70 HB3 0.08 -0.07 -0.02 -0.04 3.06 3.00 1meyG1 PHE 70 HD2 0.09 -0.02 -0.27 -0.04 7.28 7.04 1meyG1 PHE 70 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.17 1meyG1 PHE 70 HZ -0.73 -0.02 -0.07 -0.04 7.32 6.45 1meyG1 SER 71 H 0.17 0.17 0.20 -0.55 8.46 8.46 1meyG1 SER 71 HA 0.14 0.10 0.76 -0.75 4.49 4.74 1meyG1 SER 71 HB2 0.06 0.12 0.23 -0.04 3.95 4.31 1meyG1 SER 71 HB3 0.06 0.11 0.17 -0.04 3.93 4.23 1meyG1 ARG 72 H 0.17 0.05 -0.02 -0.55 8.46 8.11 1meyG1 ARG 72 HA -0.02 0.24 1.03 -0.75 4.34 4.84 1meyG1 ARG 72 HB2 -0.22 -0.14 -0.08 -0.04 1.90 1.42 1meyG1 ARG 72 HB3 -0.11 0.16 -0.08 -0.04 1.80 1.73 1meyG1 ARG 72 HG2 -0.07 -0.05 0.07 -0.04 1.67 1.57 1meyG1 ARG 72 HG3 -0.39 -0.11 0.05 -0.04 1.67 1.17 1meyG1 ARG 72 HD2 -0.21 0.09 -0.03 -0.04 3.22 3.02 1meyG1 ARG 72 HD3 -0.55 0.07 0.00 -0.04 3.22 2.70 1meyG1 SER 73 H -0.44 0.27 0.14 -0.55 8.46 7.88 1meyG1 SER 73 HA -0.74 0.10 0.30 -0.75 4.49 3.39 1meyG1 SER 73 HB2 -0.59 0.07 0.14 -0.04 3.95 3.53 1meyG1 SER 73 HB3 -0.27 0.00 0.04 -0.04 3.93 3.66 1meyG1 ASP 74 H -0.18 0.15 -0.03 -0.55 8.40 7.79 1meyG1 ASP 74 HA -0.09 0.13 0.57 -0.75 4.63 4.49 1meyG1 ASP 74 HB2 0.01 0.08 0.03 -0.04 2.71 2.79 1meyG1 ASP 74 HB3 -0.06 0.05 0.09 -0.04 2.70 2.74 1meyG1 HIS 75 H -0.06 0.15 -0.25 -0.55 8.41 7.70 1meyG1 HIS 75 HA -0.09 0.12 0.51 -0.75 4.63 4.42 1meyG1 HIS 75 HB2 0.02 0.07 0.09 -0.04 3.26 3.39 1meyG1 HIS 75 HB3 0.12 0.05 0.01 -0.04 3.20 3.34 1meyG1 HIS 75 HD2 -0.03 -0.07 -0.23 -0.04 6.97 6.60 1meyG1 HIS 75 HE1 0.04 0.05 -0.00 -0.04 7.75 7.79 1meyG1 LEU 76 H -0.35 0.19 -0.32 -0.55 8.37 7.34 1meyG1 LEU 76 HA -1.81 0.09 0.46 -0.75 4.35 2.34 1meyG1 LEU 76 HB2 -0.40 -0.01 -0.11 -0.04 1.64 1.08 1meyG1 LEU 76 HB3 -0.30 0.08 0.08 -0.04 1.64 1.45 1meyG1 LEU 76 HG -0.11 0.02 -0.42 -0.04 1.64 1.09 1meyG1 LEU 76 HD13 0.11 -0.01 -0.20 -0.04 0.93 0.78 1meyG1 LEU 76 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.86 1meyG1 SER 77 H -0.20 0.50 -0.06 -0.55 8.46 8.16 1meyG1 SER 77 HA -0.08 0.04 0.39 -0.75 4.49 4.09 1meyG1 SER 77 HB2 -0.08 0.01 0.11 -0.04 3.95 3.95 1meyG1 SER 77 HB3 -0.08 0.03 0.14 -0.04 3.93 3.98 1meyG1 ARG 78 H -0.10 0.32 -0.38 -0.55 8.46 7.75 1meyG1 ARG 78 HA -0.05 0.09 0.55 -0.75 4.34 4.18 1meyG1 ARG 78 HB2 -0.06 0.00 0.10 -0.04 1.90 1.90 1meyG1 ARG 78 HB3 -0.04 -0.01 0.01 -0.04 1.80 1.72 1meyG1 ARG 78 HG2 -0.03 -0.05 -0.00 -0.04 1.67 1.55 1meyG1 ARG 78 HG3 -0.02 0.60 0.17 -0.04 1.67 2.38 1meyG1 ARG 78 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 1meyG1 ARG 78 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1meyG1 HIS 79 H -0.04 0.41 -0.16 -0.55 8.41 8.07 1meyG1 HIS 79 HA -0.02 0.05 0.44 -0.75 4.63 4.36 1meyG1 HIS 79 HB2 0.17 -0.00 0.11 -0.04 3.26 3.50 1meyG1 HIS 79 HB3 -0.17 0.13 0.21 -0.04 3.20 3.32 1meyG1 HIS 79 HD2 0.28 -0.01 -0.14 -0.04 6.97 7.06 1meyG1 HIS 79 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 1meyG1 GLN 80 H 0.01 0.65 -0.12 -0.55 8.47 8.46 1meyG1 GLN 80 HA 0.11 -0.05 0.41 -0.75 4.36 4.08 1meyG1 GLN 80 HB2 0.01 0.12 0.07 -0.04 2.15 2.31 1meyG1 GLN 80 HB3 0.06 -0.03 0.02 -0.04 2.02 2.02 1meyG1 GLN 80 HG2 0.21 -0.15 0.09 -0.04 2.40 2.50 1meyG1 GLN 80 HG3 0.09 0.27 0.05 -0.04 2.39 2.75 1meyG1 GLN 80 HE21 0.04 0.02 0.02 -0.04 6.97 7.01 1meyG1 GLN 80 HE22 0.06 -0.05 0.05 -0.04 7.69 7.71 1meyG1 ARG 81 H -0.06 0.32 -0.48 -0.55 8.46 7.69 1meyG1 ARG 81 HA -0.02 -0.00 0.44 -0.75 4.34 4.00 1meyG1 ARG 81 HB2 -0.05 0.27 0.09 -0.04 1.90 2.17 1meyG1 ARG 81 HB3 -0.04 -0.07 0.09 -0.04 1.80 1.74 1meyG1 ARG 81 HG2 -0.02 -0.09 0.07 -0.04 1.67 1.58 1meyG1 ARG 81 HG3 -0.03 0.14 0.15 -0.04 1.67 1.88 1meyG1 ARG 81 HD2 -0.03 -0.08 -0.02 -0.04 3.22 3.05 1meyG1 ARG 81 HD3 -0.04 -0.04 0.17 -0.04 3.22 3.27 1meyG1 THR 82 H -0.22 0.58 -0.42 -0.55 8.28 7.67 1meyG1 THR 82 HA -0.10 0.09 0.65 -0.75 4.39 4.28 1meyG1 THR 82 HB -0.16 -0.06 0.12 -0.04 4.32 4.18 1meyG1 THR 82 HG23 -0.10 0.00 0.04 -0.04 1.22 1.12 1meyG1 HIS 83 H -0.09 0.45 -0.35 -0.55 8.41 7.87 1meyG1 HIS 83 HA -0.04 0.11 0.50 -0.75 4.63 4.43 1meyG1 HIS 83 HB2 -0.05 0.24 0.15 -0.04 3.26 3.56 1meyG1 HIS 83 HB3 -0.02 -0.04 0.07 -0.04 3.20 3.17 1meyG1 HIS 83 HD2 -0.09 0.01 0.09 -0.04 6.97 6.93 1meyG1 HIS 83 HE1 0.08 0.02 -0.10 -0.04 7.75 7.71