============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 2 1.000 -50.232 22.535 -23.641 -99.200 -91.000 TYR 19 0.840 -34.231 18.163 -17.940 -99.200 -91.000 PHE 20 1.000 -41.881 10.359 -19.858 -99.200 -91.000 TRP 23 1.040 -46.784 17.490 -20.746 -99.200 -91.000 TRP6 23 1.020 -45.665 19.585 -20.985 -99.200 -91.000 PHE 26 1.000 -53.187 17.977 -21.130 -99.200 -91.000 TRP 33 1.040 -38.749 10.780 -23.056 -99.200 -91.000 TRP6 33 1.020 -37.096 10.766 -21.348 -99.200 -91.000 PHE 48 1.000 -33.110 16.377 -6.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dm1G1 GLU 29 HA 0.04 -0.06 0.22 -0.75 4.29 3.73 3dm1G1 GLU 29 HB2 -0.08 -0.04 0.02 -0.04 2.09 1.95 3dm1G1 GLU 29 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 3dm1G1 GLU 29 HG2 0.06 0.04 0.05 -0.04 2.34 2.45 3dm1G1 GLU 29 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 3dm1G1 PHE 30 H 0.32 0.19 0.11 -0.55 8.34 8.41 3dm1G1 PHE 30 HA 0.05 0.16 0.86 -0.75 4.62 4.94 3dm1G1 PHE 30 HB2 -0.40 -0.04 -0.01 -0.04 3.15 2.66 3dm1G1 PHE 30 HB3 0.04 0.02 0.02 -0.04 3.06 3.11 3dm1G1 PHE 30 HD2 -0.25 -0.03 -0.06 -0.04 7.28 6.89 3dm1G1 PHE 30 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.13 3dm1G1 PHE 30 HZ -0.16 -0.03 -0.03 -0.04 7.32 7.06 3dm1G1 VAL 31 H 0.28 0.14 0.12 -0.55 8.24 8.23 3dm1G1 VAL 31 HA 0.15 0.03 0.46 -0.75 4.13 4.01 3dm1G1 VAL 31 HB 0.20 -0.02 0.15 -0.04 2.12 2.41 3dm1G1 VAL 31 HG13 0.08 0.01 -0.06 -0.04 0.97 0.96 3dm1G1 VAL 31 HG23 0.09 0.01 0.04 -0.04 0.95 1.06 3dm1G1 VAL 32 H 0.07 0.13 0.21 -0.55 8.24 8.10 3dm1G1 VAL 32 HA -0.14 0.13 0.85 -0.75 4.13 4.22 3dm1G1 VAL 32 HB -0.11 -0.04 0.08 -0.04 2.12 2.01 3dm1G1 VAL 32 HG13 -0.34 -0.00 -0.20 -0.04 0.97 0.38 3dm1G1 VAL 32 HG23 -0.28 0.02 -0.01 -0.04 0.95 0.64 3dm1G1 GLU 33 H -0.16 0.71 0.32 -0.55 8.60 8.93 3dm1G1 GLU 33 HA -0.04 0.13 0.78 -0.75 4.29 4.41 3dm1G1 GLU 33 HB2 0.01 -0.09 -0.16 -0.04 2.09 1.81 3dm1G1 GLU 33 HB3 -0.07 0.06 -0.26 -0.04 1.99 1.69 3dm1G1 GLU 33 HG2 -0.07 0.00 -0.26 -0.04 2.34 1.97 3dm1G1 GLU 33 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.22 3dm1G1 LYS 34 H -0.23 0.39 0.27 -0.55 8.42 8.30 3dm1G1 LYS 34 HA -0.16 0.08 0.40 -0.75 4.32 3.89 3dm1G1 LYS 34 HB2 -0.13 0.03 0.10 -0.04 1.87 1.83 3dm1G1 LYS 34 HB3 -0.11 0.24 -0.23 -0.04 1.79 1.66 3dm1G1 LYS 34 HG2 -0.15 -0.14 -0.11 -0.04 1.46 1.02 3dm1G1 LYS 34 HG3 -0.13 0.05 -0.28 -0.04 1.46 1.05 3dm1G1 LYS 34 HD2 -0.08 0.06 -0.18 -0.04 1.69 1.45 3dm1G1 LYS 34 HD3 -0.07 -0.05 -0.13 -0.04 1.68 1.39 3dm1G1 LYS 34 HE2 -0.07 -0.01 -0.10 -0.04 2.99 2.77 3dm1G1 LYS 34 HE3 -0.08 0.05 -0.07 -0.04 2.99 2.86 3dm1G1 VAL 35 H -0.18 0.21 0.16 -0.55 8.24 7.88 3dm1G1 VAL 35 HA -0.25 0.18 0.92 -0.75 4.13 4.23 3dm1G1 VAL 35 HB -0.18 0.02 0.10 -0.04 2.12 2.02 3dm1G1 VAL 35 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.72 3dm1G1 VAL 35 HG23 -0.26 -0.01 -0.06 -0.04 0.95 0.58 3dm1G1 LEU 36 H -0.16 0.69 0.38 -0.55 8.37 8.74 3dm1G1 LEU 36 HA -0.05 0.17 0.69 -0.75 4.35 4.40 3dm1G1 LEU 36 HB2 0.09 0.00 -0.05 -0.04 1.64 1.65 3dm1G1 LEU 36 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 3dm1G1 LEU 36 HG -0.22 -0.00 -0.17 -0.04 1.64 1.21 3dm1G1 LEU 36 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 3dm1G1 LEU 36 HD23 -0.08 0.01 -0.20 -0.04 0.89 0.57 3dm1G1 ASP 37 H -0.02 0.22 0.30 -0.55 8.40 8.36 3dm1G1 ASP 37 HA 0.10 0.17 0.71 -0.75 4.63 4.86 3dm1G1 ASP 37 HB2 -0.02 0.02 -0.45 -0.04 2.71 2.22 3dm1G1 ASP 37 HB3 -0.25 -0.09 -0.12 -0.04 2.70 2.21 3dm1G1 ARG 38 H 0.26 0.34 0.23 -0.55 8.46 8.75 3dm1G1 ARG 38 HA 0.39 0.25 1.03 -0.75 4.34 5.25 3dm1G1 ARG 38 HB2 0.42 0.01 -0.11 -0.04 1.90 2.18 3dm1G1 ARG 38 HB3 0.22 -0.01 0.03 -0.04 1.80 2.00 3dm1G1 ARG 38 HG2 0.08 -0.01 -0.27 -0.04 1.67 1.43 3dm1G1 ARG 38 HG3 -0.04 0.02 0.02 -0.04 1.67 1.63 3dm1G1 ARG 38 HD2 0.34 -0.00 -0.09 -0.04 3.22 3.42 3dm1G1 ARG 38 HD3 0.15 0.01 -0.09 -0.04 3.22 3.25 3dm1G1 ARG 39 H 0.17 0.73 0.41 -0.55 8.46 9.22 3dm1G1 ARG 39 HA 0.00 0.12 0.69 -0.75 4.34 4.40 3dm1G1 ARG 39 HB2 -0.24 0.04 0.05 -0.04 1.90 1.71 3dm1G1 ARG 39 HB3 -0.24 0.01 -0.23 -0.04 1.80 1.30 3dm1G1 ARG 39 HG2 -0.30 -0.03 -0.09 -0.04 1.67 1.21 3dm1G1 ARG 39 HG3 -0.30 -0.00 -0.52 -0.04 1.67 0.80 3dm1G1 ARG 39 HD2 -0.72 0.04 -0.14 -0.04 3.22 2.36 3dm1G1 ARG 39 HD3 -2.14 -0.01 -0.15 -0.04 3.22 0.88 3dm1G1 VAL 40 H -0.07 0.21 0.15 -0.55 8.24 7.97 3dm1G1 VAL 40 HA -0.08 0.27 0.88 -0.75 4.13 4.45 3dm1G1 VAL 40 HB -0.04 0.01 0.08 -0.04 2.12 2.12 3dm1G1 VAL 40 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.61 3dm1G1 VAL 40 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 3dm1G1 VAL 41 H -0.08 0.77 0.18 -0.55 8.24 8.56 3dm1G1 VAL 41 HA -0.09 0.13 0.88 -0.75 4.13 4.29 3dm1G1 VAL 41 HB -0.10 0.05 0.06 -0.04 2.12 2.09 3dm1G1 VAL 41 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.74 3dm1G1 VAL 41 HG23 -0.22 -0.00 -0.23 -0.04 0.95 0.45 3dm1G1 ASN 42 H -0.05 0.17 0.08 -0.55 8.53 8.19 3dm1G1 ASN 42 HA -0.03 0.04 0.32 -0.75 4.76 4.33 3dm1G1 ASN 42 HB2 -0.03 0.22 -0.00 -0.04 2.88 3.03 3dm1G1 ASN 42 HB3 -0.02 0.03 0.19 -0.04 2.79 2.94 3dm1G1 ASN 42 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 3dm1G1 ASN 42 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 3dm1G1 GLY 43 H -0.03 0.05 -0.13 -0.55 8.43 7.77 3dm1G1 GLY 43 HA2 -0.02 -0.02 0.19 -0.51 4.01 3.65 3dm1G1 GLY 43 HA3 -0.02 0.07 0.39 -0.51 4.01 3.95 3dm1G1 LYS 44 H -0.04 0.13 -0.60 -0.55 8.42 7.36 3dm1G1 LYS 44 HA -0.02 0.11 0.65 -0.75 4.32 4.30 3dm1G1 LYS 44 HB2 -0.02 0.18 0.06 -0.04 1.87 2.05 3dm1G1 LYS 44 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.70 3dm1G1 LYS 44 HG2 -0.00 -0.02 0.17 -0.04 1.46 1.56 3dm1G1 LYS 44 HG3 -0.01 0.15 -0.14 -0.04 1.46 1.42 3dm1G1 LYS 44 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3dm1G1 LYS 44 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 3dm1G1 LYS 44 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 3dm1G1 LYS 44 HE3 0.02 -0.04 0.06 -0.04 2.99 2.99 3dm1G1 VAL 45 H -0.04 0.13 0.13 -0.55 8.24 7.92 3dm1G1 VAL 45 HA -0.11 0.17 0.63 -0.75 4.13 4.06 3dm1G1 VAL 45 HB -0.12 -0.07 0.12 -0.04 2.12 2.01 3dm1G1 VAL 45 HG13 -0.38 0.01 -0.06 -0.04 0.97 0.50 3dm1G1 VAL 45 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.87 3dm1G1 GLU 46 H -0.15 0.73 0.51 -0.55 8.60 9.14 3dm1G1 GLU 46 HA -0.06 0.19 0.95 -0.75 4.29 4.62 3dm1G1 GLU 46 HB2 0.08 -0.04 0.00 -0.04 2.09 2.09 3dm1G1 GLU 46 HB3 0.30 -0.01 -0.11 -0.04 1.99 2.13 3dm1G1 GLU 46 HG2 0.03 0.00 -0.22 -0.04 2.34 2.11 3dm1G1 GLU 46 HG3 -0.04 0.07 -0.26 -0.04 2.34 2.07 3dm1G1 TYR 47 H 0.21 0.68 0.35 -0.55 8.29 8.98 3dm1G1 TYR 47 HA 0.19 0.23 1.13 -0.75 4.56 5.36 3dm1G1 TYR 47 HB2 -0.01 0.01 0.05 -0.04 3.06 3.07 3dm1G1 TYR 47 HB3 -0.04 0.03 0.07 -0.04 2.98 3.00 3dm1G1 TYR 47 HD2 0.06 0.10 -0.03 -0.04 7.15 7.23 3dm1G1 TYR 47 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.82 3dm1G1 PHE 48 H -0.17 0.50 0.22 -0.55 8.34 8.34 3dm1G1 PHE 48 HA -0.79 0.25 0.82 -0.75 4.62 4.15 3dm1G1 PHE 48 HB2 -2.49 -0.01 -0.05 -0.04 3.15 0.55 3dm1G1 PHE 48 HB3 -0.71 -0.13 0.09 -0.04 3.06 2.27 3dm1G1 PHE 48 HD2 -1.14 -0.05 -0.27 -0.04 7.28 5.78 3dm1G1 PHE 48 HE2 -0.16 0.03 -0.21 -0.04 7.38 6.99 3dm1G1 PHE 48 HZ -0.07 0.10 -0.13 -0.04 7.32 7.18 3dm1G1 LEU 49 H -0.75 0.59 0.32 -0.55 8.37 7.98 3dm1G1 LEU 49 HA -0.54 0.19 1.13 -0.75 4.35 4.37 3dm1G1 LEU 49 HB2 -1.31 0.01 0.00 -0.04 1.64 0.30 3dm1G1 LEU 49 HB3 -1.12 0.04 -0.06 -0.04 1.64 0.46 3dm1G1 LEU 49 HG -0.32 0.09 -0.15 -0.04 1.64 1.22 3dm1G1 LEU 49 HD13 -0.57 0.00 -0.09 -0.04 0.93 0.23 3dm1G1 LEU 49 HD23 -0.30 -0.01 -0.20 -0.04 0.89 0.33 3dm1G1 LYS 50 H -0.49 0.62 0.37 -0.55 8.42 8.38 3dm1G1 LYS 50 HA -0.34 0.11 0.78 -0.75 4.32 4.12 3dm1G1 LYS 50 HB2 -0.24 0.02 -0.01 -0.04 1.87 1.60 3dm1G1 LYS 50 HB3 -0.23 0.00 0.14 -0.04 1.79 1.66 3dm1G1 LYS 50 HG2 -0.08 -0.01 -0.08 -0.04 1.46 1.25 3dm1G1 LYS 50 HG3 -0.07 0.03 -0.24 -0.04 1.46 1.13 3dm1G1 LYS 50 HD2 -0.04 0.02 -0.13 -0.04 1.69 1.50 3dm1G1 LYS 50 HD3 -0.06 -0.04 -0.08 -0.04 1.68 1.46 3dm1G1 LYS 50 HE2 0.02 -0.15 -0.14 -0.04 2.99 2.69 3dm1G1 LYS 50 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 3dm1G1 TRP 51 H 0.05 0.20 0.03 -0.55 7.97 7.71 3dm1G1 TRP 51 HA -0.04 0.15 0.72 -0.75 4.62 4.70 3dm1G1 TRP 51 HB2 -0.17 -0.04 -0.03 -0.04 3.23 2.95 3dm1G1 TRP 51 HB3 -0.17 0.11 -0.01 -0.04 3.23 3.12 3dm1G1 TRP 51 HD1 -0.29 0.12 -0.07 -0.04 7.22 6.94 3dm1G1 TRP 51 HE1 -0.24 -0.01 0.03 -0.04 10.20 9.93 3dm1G1 TRP 51 HE3 0.01 0.18 -0.23 -0.04 7.59 7.51 3dm1G1 TRP 51 HZ2 -0.08 0.01 -0.07 -0.04 7.44 7.27 3dm1G1 TRP 51 HZ3 0.09 0.16 -0.06 -0.04 7.13 7.27 3dm1G1 TRP 51 HH2 0.03 0.02 -0.04 -0.04 7.19 7.15 3dm1G1 LYS 52 H 0.32 0.49 0.10 -0.55 8.42 8.79 3dm1G1 LYS 52 HA 0.12 0.04 0.43 -0.75 4.32 4.15 3dm1G1 LYS 52 HB2 0.13 0.03 -0.14 -0.04 1.87 1.85 3dm1G1 LYS 52 HB3 0.18 0.00 -0.02 -0.04 1.79 1.92 3dm1G1 LYS 52 HG2 0.06 0.01 -0.06 -0.04 1.46 1.44 3dm1G1 LYS 52 HG3 0.06 -0.03 -0.02 -0.04 1.46 1.42 3dm1G1 LYS 52 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 3dm1G1 LYS 52 HD3 0.03 0.07 -0.08 -0.04 1.68 1.66 3dm1G1 LYS 52 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 3dm1G1 LYS 52 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 3dm1G1 GLY 53 H 0.06 0.14 0.18 -0.55 8.43 8.26 3dm1G1 GLY 53 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.77 3dm1G1 GLY 53 HA3 -0.10 0.08 0.48 -0.51 4.01 3.95 3dm1G1 PHE 54 H 0.20 0.27 -0.30 -0.55 8.34 7.95 3dm1G1 PHE 54 HA -0.00 0.13 0.71 -0.75 4.62 4.71 3dm1G1 PHE 54 HB2 0.10 0.02 -0.16 -0.04 3.15 3.07 3dm1G1 PHE 54 HB3 0.01 -0.05 0.08 -0.04 3.06 3.05 3dm1G1 PHE 54 HD2 -0.01 0.04 -0.19 -0.04 7.28 7.07 3dm1G1 PHE 54 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.26 3dm1G1 PHE 54 HZ -0.08 -0.02 -0.02 -0.04 7.32 7.17 3dm1G1 THR 55 H 0.17 0.11 0.16 -0.55 8.28 8.17 3dm1G1 THR 55 HA 0.05 0.23 0.78 -0.75 4.39 4.70 3dm1G1 THR 55 HB 0.03 0.10 0.02 -0.04 4.32 4.43 3dm1G1 THR 55 HG23 0.06 -0.04 0.04 -0.04 1.22 1.23 3dm1G1 ASP 56 H 0.03 0.19 0.14 -0.55 8.40 8.22 3dm1G1 ASP 56 HA 0.01 0.10 0.31 -0.75 4.63 4.30 3dm1G1 ASP 56 HB2 0.04 0.01 0.06 -0.04 2.71 2.77 3dm1G1 ASP 56 HB3 0.04 0.05 0.09 -0.04 2.70 2.84 3dm1G1 ALA 57 H 0.05 -0.01 -0.41 -0.55 8.40 7.49 3dm1G1 ALA 57 HA 0.08 0.16 0.57 -0.75 4.34 4.40 3dm1G1 ALA 57 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 3dm1G1 ASP 58 H 0.07 0.04 -0.09 -0.55 8.40 7.86 3dm1G1 ASP 58 HA 0.01 0.12 0.58 -0.75 4.63 4.59 3dm1G1 ASP 58 HB2 0.14 0.11 0.12 -0.04 2.71 3.04 3dm1G1 ASP 58 HB3 -0.06 0.02 0.12 -0.04 2.70 2.74 3dm1G1 ASN 59 H 0.01 0.17 -0.59 -0.55 8.53 7.57 3dm1G1 ASN 59 HA -0.06 0.07 0.56 -0.75 4.76 4.57 3dm1G1 ASN 59 HB2 -0.30 0.03 -0.00 -0.04 2.88 2.57 3dm1G1 ASN 59 HB3 -1.27 -0.01 -0.02 -0.04 2.79 1.45 3dm1G1 ASN 59 HD21 -0.11 -0.12 -0.00 -0.04 7.03 6.76 3dm1G1 ASN 59 HD22 -0.15 -0.00 -0.04 -0.04 7.74 7.50 3dm1G1 THR 60 H -0.37 0.30 0.29 -0.55 8.28 7.94 3dm1G1 THR 60 HA 0.19 0.13 0.83 -0.75 4.39 4.79 3dm1G1 THR 60 HB 0.23 0.12 -0.02 -0.04 4.32 4.60 3dm1G1 THR 60 HG23 0.07 0.05 -0.22 -0.04 1.22 1.08 3dm1G1 TRP 61 H 0.55 0.13 0.12 -0.55 7.97 8.22 3dm1G1 TRP 61 HA 0.24 0.20 0.81 -0.75 4.62 5.12 3dm1G1 TRP 61 HB2 0.13 0.01 0.07 -0.04 3.23 3.39 3dm1G1 TRP 61 HB3 0.10 -0.01 -0.10 -0.04 3.23 3.18 3dm1G1 TRP 61 HD1 0.17 0.03 -0.01 -0.04 7.22 7.38 3dm1G1 TRP 61 HE1 -0.36 0.03 -0.09 -0.04 10.20 9.75 3dm1G1 TRP 61 HE3 0.08 -0.01 -0.51 -0.04 7.59 7.11 3dm1G1 TRP 61 HZ2 -0.34 0.03 -0.12 -0.04 7.44 6.98 3dm1G1 TRP 61 HZ3 0.03 -0.03 -0.33 -0.04 7.13 6.75 3dm1G1 TRP 61 HH2 -0.05 0.03 -0.25 -0.04 7.19 6.87 3dm1G1 GLU 62 H 0.31 0.51 0.30 -0.55 8.60 9.17 3dm1G1 GLU 62 HA 0.21 0.19 0.85 -0.75 4.29 4.79 3dm1G1 GLU 62 HB2 0.16 -0.05 0.06 -0.04 2.09 2.22 3dm1G1 GLU 62 HB3 0.20 0.05 0.04 -0.04 1.99 2.24 3dm1G1 GLU 62 HG2 0.23 0.02 -0.43 -0.04 2.34 2.12 3dm1G1 GLU 62 HG3 0.37 -0.03 -0.09 -0.04 2.34 2.55 3dm1G1 PRO 63 HA 0.06 0.22 0.75 -0.51 4.44 4.96 3dm1G1 PRO 63 HB2 0.06 -0.07 0.06 -0.04 2.28 2.29 3dm1G1 PRO 63 HB3 0.06 0.09 0.12 -0.04 2.02 2.25 3dm1G1 PRO 63 HG2 0.10 -0.06 0.07 -0.04 2.03 2.09 3dm1G1 PRO 63 HG3 0.08 0.10 0.07 -0.04 2.03 2.23 3dm1G1 PRO 63 HD2 0.14 0.14 0.25 -0.04 3.68 4.17 3dm1G1 PRO 63 HD3 0.12 0.17 0.12 -0.04 3.65 4.02 3dm1G1 GLU 64 H 0.02 0.52 0.30 -0.55 8.60 8.89 3dm1G1 GLU 64 HA 0.31 0.03 0.30 -0.75 4.29 4.18 3dm1G1 GLU 64 HB2 0.24 -0.04 0.06 -0.04 2.09 2.32 3dm1G1 GLU 64 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 3dm1G1 GLU 64 HG2 0.03 0.03 0.18 -0.04 2.34 2.54 3dm1G1 GLU 64 HG3 0.07 0.03 -0.00 -0.04 2.34 2.40 3dm1G1 GLU 65 H 0.08 0.06 -0.19 -0.55 8.60 8.01 3dm1G1 GLU 65 HA 0.07 0.11 0.36 -0.75 4.29 4.08 3dm1G1 GLU 65 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 3dm1G1 GLU 65 HB3 0.05 -0.04 0.08 -0.04 1.99 2.04 3dm1G1 GLU 65 HG2 0.06 0.06 -0.20 -0.04 2.34 2.23 3dm1G1 GLU 65 HG3 0.04 0.03 -0.05 -0.04 2.34 2.33 3dm1G1 ASN 66 H 0.11 0.32 -0.37 -0.55 8.53 8.04 3dm1G1 ASN 66 HA 0.10 0.10 0.67 -0.75 4.76 4.87 3dm1G1 ASN 66 HB2 0.15 0.25 0.06 -0.04 2.88 3.30 3dm1G1 ASN 66 HB3 0.18 -0.04 0.04 -0.04 2.79 2.94 3dm1G1 ASN 66 HD21 0.11 -0.01 0.04 -0.04 7.03 7.13 3dm1G1 ASN 66 HD22 0.17 0.00 0.06 -0.04 7.74 7.93 3dm1G1 LEU 67 H 0.10 0.47 -0.20 -0.55 8.37 8.19 3dm1G1 LEU 67 HA 0.05 0.06 0.52 -0.75 4.35 4.23 3dm1G1 LEU 67 HB2 0.07 0.21 0.15 -0.04 1.64 2.03 3dm1G1 LEU 67 HB3 -0.03 -0.24 -0.07 -0.04 1.64 1.27 3dm1G1 LEU 67 HG -0.03 0.02 -0.07 -0.04 1.64 1.52 3dm1G1 LEU 67 HD13 0.19 -0.01 -0.17 -0.04 0.93 0.90 3dm1G1 LEU 67 HD23 -0.20 -0.03 -0.06 -0.04 0.89 0.56 3dm1G1 ASP 68 H 0.02 0.13 0.14 -0.55 8.40 8.14 3dm1G1 ASP 68 HA 0.03 0.19 0.60 -0.75 4.63 4.70 3dm1G1 ASP 68 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 3dm1G1 ASP 68 HB3 0.03 0.06 0.11 -0.04 2.70 2.86 3dm1G1 CYS 69 H -0.02 0.01 -0.32 -0.55 8.50 7.62 3dm1G1 CYS 69 HA 0.00 0.19 0.56 -0.75 4.58 4.58 3dm1G1 CYS 69 HB2 -0.01 0.16 -0.18 -0.04 2.97 2.90 3dm1G1 CYS 69 HB3 -0.04 -0.02 0.12 -0.04 2.97 2.99 3dm1G1 PRO 70 HA -0.15 0.06 0.51 -0.51 4.44 4.34 3dm1G1 PRO 70 HB2 0.18 -0.01 -0.01 -0.04 2.28 2.39 3dm1G1 PRO 70 HB3 0.15 0.11 0.13 -0.04 2.02 2.36 3dm1G1 PRO 70 HG2 0.07 -0.02 -0.03 -0.04 2.03 2.01 3dm1G1 PRO 70 HG3 0.10 0.21 -0.03 -0.04 2.03 2.27 3dm1G1 PRO 70 HD2 0.03 0.20 -0.06 -0.04 3.68 3.81 3dm1G1 PRO 70 HD3 0.03 0.27 -0.12 -0.04 3.65 3.79 3dm1G1 GLU 71 H 0.02 0.20 -0.28 -0.55 8.60 7.99 3dm1G1 GLU 71 HA 0.04 0.08 0.48 -0.75 4.29 4.13 3dm1G1 GLU 71 HB2 0.01 0.03 -0.03 -0.04 2.09 2.05 3dm1G1 GLU 71 HB3 0.02 0.04 -0.04 -0.04 1.99 1.98 3dm1G1 GLU 71 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 3dm1G1 GLU 71 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 3dm1G1 LEU 72 H -0.02 0.37 -0.27 -0.55 8.37 7.90 3dm1G1 LEU 72 HA 0.01 0.08 0.44 -0.75 4.35 4.12 3dm1G1 LEU 72 HB2 -0.03 0.00 0.12 -0.04 1.64 1.69 3dm1G1 LEU 72 HB3 -0.07 0.07 0.12 -0.04 1.64 1.72 3dm1G1 LEU 72 HG -0.07 -0.00 -0.11 -0.04 1.64 1.42 3dm1G1 LEU 72 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 3dm1G1 LEU 72 HD23 -0.06 0.00 -0.00 -0.04 0.89 0.79 3dm1G1 ILE 73 H -0.09 0.14 -0.22 -0.55 8.25 7.54 3dm1G1 ILE 73 HA -0.03 0.08 0.41 -0.75 4.18 3.89 3dm1G1 ILE 73 HB -0.24 0.12 0.12 -0.04 1.89 1.85 3dm1G1 ILE 73 HG12 -0.29 0.02 0.01 -0.04 1.49 1.18 3dm1G1 ILE 73 HG13 -0.24 -0.04 0.07 -0.04 1.21 0.96 3dm1G1 ILE 73 HG23 -0.09 -0.00 -0.10 -0.04 0.93 0.70 3dm1G1 ILE 73 HD13 -0.91 -0.01 0.00 -0.04 0.88 -0.08 3dm1G1 GLU 74 H 0.04 0.50 -0.07 -0.55 8.60 8.53 3dm1G1 GLU 74 HA 0.11 0.03 0.40 -0.75 4.29 4.08 3dm1G1 GLU 74 HB2 0.07 0.02 0.11 -0.04 2.09 2.24 3dm1G1 GLU 74 HB3 0.07 -0.01 0.01 -0.04 1.99 2.02 3dm1G1 GLU 74 HG2 0.17 0.18 0.03 -0.04 2.34 2.68 3dm1G1 GLU 74 HG3 0.12 -0.03 -0.03 -0.04 2.34 2.36 3dm1G1 ALA 75 H 0.06 0.63 -0.12 -0.55 8.40 8.42 3dm1G1 ALA 75 HA 0.04 0.01 0.55 -0.75 4.34 4.18 3dm1G1 ALA 75 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3dm1G1 PHE 76 H 0.19 0.48 -0.15 -0.55 8.34 8.31 3dm1G1 PHE 76 HA -0.00 0.03 0.46 -0.75 4.62 4.35 3dm1G1 PHE 76 HB2 -0.02 0.01 0.14 -0.04 3.15 3.25 3dm1G1 PHE 76 HB3 -0.02 0.14 0.20 -0.04 3.06 3.35 3dm1G1 PHE 76 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.21 3dm1G1 PHE 76 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.28 3dm1G1 PHE 76 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 3dm1G1 LEU 77 H 0.14 0.43 -0.18 -0.55 8.37 8.21 3dm1G1 LEU 77 HA -0.21 0.06 0.34 -0.75 4.35 3.79 3dm1G1 LEU 77 HB2 0.08 0.04 0.12 -0.04 1.64 1.84 3dm1G1 LEU 77 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 3dm1G1 LEU 77 HG 0.29 0.09 0.03 -0.04 1.64 2.01 3dm1G1 LEU 77 HD13 0.17 -0.03 -0.09 -0.04 0.93 0.94 3dm1G1 LEU 77 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 3dm1G1 ASN 78 H 0.01 0.65 -0.07 -0.55 8.53 8.58 3dm1G1 ASN 78 HA -0.02 -0.02 0.46 -0.75 4.76 4.43 3dm1G1 ASN 78 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 3dm1G1 ASN 78 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 3dm1G1 ASN 78 HD21 0.04 -0.10 -0.06 -0.04 7.03 6.86 3dm1G1 ASN 78 HD22 0.03 -0.03 -0.10 -0.04 7.74 7.60 3dm1G1 SER 79 H -0.06 0.44 -0.39 -0.55 8.46 7.90 3dm1G1 SER 79 HA -0.03 0.02 0.32 -0.75 4.49 4.05 3dm1G1 SER 79 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.93 3dm1G1 SER 79 HB3 -0.02 0.15 0.13 -0.04 3.93 4.15 3dm1G1 GLN 80 H -0.10 0.07 -0.87 -0.55 8.47 7.02 3dm1G1 GLN 80 HA -0.08 0.12 0.77 -0.75 4.36 4.42 3dm1G1 GLN 80 HB2 -0.16 0.15 0.01 -0.04 2.15 2.11 3dm1G1 GLN 80 HB3 -0.11 -0.08 0.02 -0.04 2.02 1.82 3dm1G1 GLN 80 HG2 -0.18 -0.05 -0.03 -0.04 2.40 2.10 3dm1G1 GLN 80 HG3 -0.27 0.02 -0.23 -0.04 2.39 1.86 3dm1G1 GLN 80 HE21 -1.81 -0.14 -0.12 -0.04 6.97 4.86 3dm1G1 GLN 80 HE22 -1.08 0.16 -0.02 -0.04 7.69 6.71 3dm1G1 LYS 81 H -0.05 0.11 -0.07 -0.55 8.42 7.85 3dm1G1 LYS 81 HA -0.03 0.12 0.53 -0.75 4.32 4.19 3dm1G1 LYS 81 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 3dm1G1 LYS 81 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 3dm1G1 LYS 81 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.37 3dm1G1 LYS 81 HG3 -0.03 0.23 0.04 -0.04 1.46 1.66 3dm1G1 LYS 81 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 3dm1G1 LYS 81 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3dm1G1 LYS 81 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3dm1G1 LYS 81 HE3 -0.00 0.08 -0.07 -0.04 2.99 2.96