============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 2.355 170.431 30.079 -99.200 -91.000 HIS 3 0.900 8.389 175.265 27.916 -99.200 -91.000 TYR 4 0.840 6.278 173.542 24.566 -99.200 -91.000 TRP 7 1.040 3.950 178.545 25.383 -99.200 -91.000 TRP6 7 1.020 5.540 178.340 23.647 -99.200 -91.000 TYR 11 0.840 -2.366 176.996 18.251 -99.200 -91.000 PHE 24 1.000 0.408 175.213 22.252 -99.200 -91.000 HIS 27 0.900 3.443 170.122 24.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hugN1 ASP 24 HA -0.00 -0.01 0.18 -0.75 4.63 4.04 3hugN1 ASP 24 HB2 0.04 -0.01 -0.07 -0.04 2.71 2.63 3hugN1 ASP 24 HB3 0.01 0.01 0.06 -0.04 2.70 2.73 3hugN1 HIS 25 H 0.14 0.28 0.01 -0.55 8.41 8.29 3hugN1 HIS 25 HA 0.02 0.11 0.65 -0.75 4.63 4.65 3hugN1 HIS 25 HB2 0.04 0.06 0.10 -0.04 3.26 3.42 3hugN1 HIS 25 HB3 0.03 0.03 0.21 -0.04 3.20 3.43 3hugN1 HIS 25 HD2 0.05 0.04 0.02 -0.04 6.97 7.04 3hugN1 HIS 25 HE1 0.11 -0.07 -0.02 -0.04 7.75 7.73 3hugN1 HIS 26 H 0.14 0.46 -0.12 -0.55 8.41 8.35 3hugN1 HIS 26 HA -0.11 0.12 0.20 -0.75 4.63 4.08 3hugN1 HIS 26 HB2 -0.05 -0.00 0.04 -0.04 3.26 3.21 3hugN1 HIS 26 HB3 -0.11 0.08 -0.01 -0.04 3.20 3.11 3hugN1 HIS 26 HD2 0.03 -0.01 -0.07 -0.04 6.97 6.87 3hugN1 HIS 26 HE1 -0.57 0.03 0.01 -0.04 7.75 7.17 3hugN1 TYR 27 H -0.89 0.15 -0.18 -0.55 8.29 6.82 3hugN1 TYR 27 HA -1.73 0.07 0.34 -0.75 4.56 2.49 3hugN1 TYR 27 HB2 -1.07 0.03 -0.02 -0.04 3.06 1.95 3hugN1 TYR 27 HB3 -0.49 0.01 0.05 -0.04 2.98 2.51 3hugN1 TYR 27 HD2 -1.72 -0.01 -0.01 -0.04 7.15 5.37 3hugN1 TYR 27 HE2 -0.54 0.02 -0.04 -0.04 6.85 6.24 3hugN1 ALA 28 H -0.48 0.43 -0.55 -0.55 8.40 7.24 3hugN1 ALA 28 HA -0.11 -0.00 0.36 -0.75 4.34 3.83 3hugN1 ALA 28 HB3 -0.22 0.02 0.07 -0.04 1.41 1.25 3hugN1 MET 29 H 0.02 0.50 -0.37 -0.55 8.47 8.08 3hugN1 MET 29 HA 0.08 0.14 0.64 -0.75 4.52 4.63 3hugN1 MET 29 HB2 0.28 0.10 0.06 -0.04 2.15 2.55 3hugN1 MET 29 HB3 0.10 -0.04 0.12 -0.04 2.03 2.17 3hugN1 MET 29 HG2 0.06 -0.00 -0.02 -0.04 2.63 2.62 3hugN1 MET 29 HG3 0.08 0.00 0.02 -0.04 2.56 2.62 3hugN1 MET 29 HE3 0.03 -0.03 -0.21 -0.04 2.10 1.85 3hugN1 TRP 30 H 0.20 0.56 -0.26 -0.55 7.97 7.93 3hugN1 TRP 30 HA -0.22 0.12 0.61 -0.75 4.62 4.38 3hugN1 TRP 30 HB2 -1.10 0.14 0.07 -0.04 3.23 2.30 3hugN1 TRP 30 HB3 -0.71 -0.08 0.07 -0.04 3.23 2.47 3hugN1 TRP 30 HD1 -0.15 -0.19 -0.24 -0.04 7.22 6.60 3hugN1 TRP 30 HE1 -0.11 0.05 -0.14 -0.04 10.20 9.96 3hugN1 TRP 30 HE3 -0.12 0.00 -0.03 -0.04 7.59 7.41 3hugN1 TRP 30 HZ2 0.01 0.02 -0.07 -0.04 7.44 7.36 3hugN1 TRP 30 HZ3 0.15 0.07 0.05 -0.04 7.13 7.36 3hugN1 TRP 30 HH2 0.14 0.00 -0.03 -0.04 7.19 7.26 3hugN1 ASP 31 H 0.07 0.28 -0.25 -0.55 8.40 7.95 3hugN1 ASP 31 HA 0.19 0.05 0.24 -0.75 4.63 4.36 3hugN1 ASP 31 HB2 0.17 0.03 -0.13 -0.04 2.71 2.74 3hugN1 ASP 31 HB3 0.22 0.04 0.06 -0.04 2.70 2.98 3hugN1 ALA 32 H 0.05 0.17 -0.19 -0.55 8.40 7.88 3hugN1 ALA 32 HA 0.06 0.11 0.44 -0.75 4.34 4.19 3hugN1 ALA 32 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 3hugN1 ALA 33 H -0.03 0.17 -0.14 -0.55 8.40 7.86 3hugN1 ALA 33 HA -0.05 0.07 0.39 -0.75 4.34 3.99 3hugN1 ALA 33 HB3 -0.14 0.03 0.02 -0.04 1.41 1.28 3hugN1 TYR 34 H 0.06 0.68 -0.13 -0.55 8.29 8.35 3hugN1 TYR 34 HA 0.02 -0.06 0.45 -0.75 4.56 4.21 3hugN1 TYR 34 HB2 -0.12 -0.05 0.03 -0.04 3.06 2.88 3hugN1 TYR 34 HB3 0.10 0.18 0.12 -0.04 2.98 3.34 3hugN1 TYR 34 HD2 0.24 -0.01 -0.04 -0.04 7.15 7.30 3hugN1 TYR 34 HE2 0.14 0.00 -0.04 -0.04 6.85 6.92 3hugN1 VAL 35 H 0.17 0.59 -0.07 -0.55 8.24 8.38 3hugN1 VAL 35 HA -0.12 0.04 0.33 -0.75 4.13 3.63 3hugN1 VAL 35 HB 0.10 0.07 0.16 -0.04 2.12 2.42 3hugN1 VAL 35 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 3hugN1 VAL 35 HG23 0.22 -0.01 0.02 -0.04 0.95 1.14 3hugN1 LEU 36 H -0.02 0.33 -0.41 -0.55 8.37 7.72 3hugN1 LEU 36 HA -0.03 0.09 0.67 -0.75 4.35 4.32 3hugN1 LEU 36 HB2 -0.03 -0.02 0.11 -0.04 1.64 1.66 3hugN1 LEU 36 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 3hugN1 LEU 36 HG -0.00 0.08 -0.01 -0.04 1.64 1.67 3hugN1 LEU 36 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 3hugN1 LEU 36 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 3hugN1 GLY 37 H -0.09 0.38 -0.10 -0.55 8.43 8.07 3hugN1 GLY 37 HA2 -0.10 0.02 0.30 -0.51 4.01 3.72 3hugN1 GLY 37 HA3 -0.06 0.14 0.66 -0.51 4.01 4.24 3hugN1 ALA 38 H -0.06 0.52 0.14 -0.55 8.40 8.46 3hugN1 ALA 38 HA -0.05 0.17 0.36 -0.75 4.34 4.06 3hugN1 ALA 38 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.29 3hugN1 LEU 39 H -0.04 0.12 -0.25 -0.55 8.37 7.65 3hugN1 LEU 39 HA -0.11 0.01 0.45 -0.75 4.35 3.95 3hugN1 LEU 39 HB2 0.06 0.05 0.00 -0.04 1.64 1.72 3hugN1 LEU 39 HB3 0.08 0.03 -0.12 -0.04 1.64 1.59 3hugN1 LEU 39 HG 0.07 -0.04 -0.24 -0.04 1.64 1.39 3hugN1 LEU 39 HD13 -0.33 -0.02 -0.13 -0.04 0.93 0.41 3hugN1 LEU 39 HD23 0.23 0.02 -0.10 -0.04 0.89 0.99 3hugN1 SER 40 H -0.06 0.06 0.16 -0.55 8.46 8.08 3hugN1 SER 40 HA -0.01 0.24 0.61 -0.75 4.49 4.57 3hugN1 SER 40 HB2 0.01 -0.03 0.17 -0.04 3.95 4.05 3hugN1 SER 40 HB3 -0.02 0.16 0.15 -0.04 3.93 4.18 3hugN1 ALA 41 H 0.02 0.21 0.15 -0.55 8.40 8.23 3hugN1 ALA 41 HA 0.06 0.14 0.40 -0.75 4.34 4.19 3hugN1 ALA 41 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3hugN1 ALA 42 H 0.05 0.10 -0.11 -0.55 8.40 7.89 3hugN1 ALA 42 HA 0.08 0.12 0.40 -0.75 4.34 4.19 3hugN1 ALA 42 HB3 0.07 0.02 0.06 -0.04 1.41 1.51 3hugN1 ASP 43 H 0.08 0.04 -0.29 -0.55 8.40 7.68 3hugN1 ASP 43 HA 0.33 0.06 0.36 -0.75 4.63 4.63 3hugN1 ASP 43 HB2 -0.00 -0.05 0.11 -0.04 2.71 2.73 3hugN1 ASP 43 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.63 3hugN1 ARG 44 H 0.15 0.70 -0.19 -0.55 8.46 8.57 3hugN1 ARG 44 HA 0.39 -0.00 0.43 -0.75 4.34 4.40 3hugN1 ARG 44 HB2 0.16 0.08 -0.03 -0.04 1.90 2.06 3hugN1 ARG 44 HB3 0.15 0.07 0.08 -0.04 1.80 2.05 3hugN1 ARG 44 HG2 0.24 -0.01 -0.15 -0.04 1.67 1.70 3hugN1 ARG 44 HG3 0.50 -0.05 0.03 -0.04 1.67 2.12 3hugN1 ARG 44 HD2 0.08 0.01 -0.03 -0.04 3.22 3.24 3hugN1 ARG 44 HD3 0.05 0.04 -0.03 -0.04 3.22 3.23 3hugN1 ARG 45 H 0.15 0.48 -0.21 -0.55 8.46 8.33 3hugN1 ARG 45 HA 0.09 0.04 0.47 -0.75 4.34 4.19 3hugN1 ARG 45 HB2 0.09 0.11 0.15 -0.04 1.90 2.20 3hugN1 ARG 45 HB3 0.06 -0.03 0.03 -0.04 1.80 1.82 3hugN1 ARG 45 HG2 0.07 -0.03 0.02 -0.04 1.67 1.68 3hugN1 ARG 45 HG3 0.09 0.17 0.11 -0.04 1.67 1.99 3hugN1 ARG 45 HD2 0.06 -0.02 -0.06 -0.04 3.22 3.16 3hugN1 ARG 45 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 3hugN1 GLU 46 H 0.18 0.46 -0.04 -0.55 8.60 8.65 3hugN1 GLU 46 HA 0.04 0.04 0.54 -0.75 4.29 4.15 3hugN1 GLU 46 HB2 0.36 0.08 0.19 -0.04 2.09 2.67 3hugN1 GLU 46 HB3 0.17 -0.04 -0.05 -0.04 1.99 2.03 3hugN1 GLU 46 HG2 0.14 -0.01 0.05 -0.04 2.34 2.48 3hugN1 GLU 46 HG3 0.17 0.06 0.05 -0.04 2.34 2.59 3hugN1 PHE 47 H 0.34 0.61 -0.18 -0.55 8.34 8.56 3hugN1 PHE 47 HA -0.47 -0.01 0.44 -0.75 4.62 3.83 3hugN1 PHE 47 HB2 0.40 0.02 0.09 -0.04 3.15 3.62 3hugN1 PHE 47 HB3 0.05 0.11 0.11 -0.04 3.06 3.28 3hugN1 PHE 47 HD2 -0.64 0.00 -0.03 -0.04 7.28 6.57 3hugN1 PHE 47 HE2 -0.22 0.05 -0.06 -0.04 7.38 7.10 3hugN1 PHE 47 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.20 3hugN1 GLU 48 H 0.06 0.76 0.00 -0.55 8.60 8.88 3hugN1 GLU 48 HA -0.30 0.00 0.49 -0.75 4.29 3.72 3hugN1 GLU 48 HB2 0.03 0.06 0.18 -0.04 2.09 2.32 3hugN1 GLU 48 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.93 3hugN1 GLU 48 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 3hugN1 GLU 48 HG3 0.17 0.06 0.07 -0.04 2.34 2.60 3hugN1 ALA 49 H -0.07 0.68 -0.14 -0.55 8.40 8.32 3hugN1 ALA 49 HA -0.10 0.00 0.42 -0.75 4.34 3.91 3hugN1 ALA 49 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 3hugN1 HIS 50 H -0.28 0.48 -0.22 -0.55 8.41 7.84 3hugN1 HIS 50 HA -0.28 0.02 0.43 -0.75 4.63 4.04 3hugN1 HIS 50 HB2 -0.88 -0.02 0.09 -0.04 3.26 2.41 3hugN1 HIS 50 HB3 -0.88 0.09 0.17 -0.04 3.20 2.53 3hugN1 HIS 50 HD2 -0.40 0.06 -0.19 -0.04 6.97 6.39 3hugN1 HIS 50 HE1 0.22 0.01 -0.01 -0.04 7.75 7.92 3hugN1 LEU 51 H -0.48 0.62 -0.14 -0.55 8.37 7.83 3hugN1 LEU 51 HA -0.45 -0.05 0.43 -0.75 4.35 3.53 3hugN1 LEU 51 HB2 -0.42 0.13 0.19 -0.04 1.64 1.51 3hugN1 LEU 51 HB3 -0.31 -0.03 -0.04 -0.04 1.64 1.22 3hugN1 LEU 51 HG -1.37 0.04 -0.06 -0.04 1.64 0.21 3hugN1 LEU 51 HD13 -0.65 -0.02 -0.08 -0.04 0.93 0.15 3hugN1 LEU 51 HD23 -0.35 -0.03 -0.18 -0.04 0.89 0.29 3hugN1 ALA 52 H -0.23 0.50 -0.23 -0.55 8.40 7.89 3hugN1 ALA 52 HA -0.13 -0.02 0.28 -0.75 4.34 3.71 3hugN1 ALA 52 HB3 -0.11 0.02 0.10 -0.04 1.41 1.39 3hugN1 GLY 53 H -0.26 0.25 -0.54 -0.55 8.43 7.34 3hugN1 GLY 53 HA2 -0.13 0.16 0.81 -0.51 4.01 4.34 3hugN1 GLY 53 HA3 -0.16 -0.05 0.28 -0.51 4.01 3.57 3hugN1 CYS 54 H -0.33 0.44 -0.11 -0.55 8.50 7.95 3hugN1 CYS 54 HA -0.19 0.22 1.02 -0.75 4.58 4.88 3hugN1 CYS 54 HB2 -0.69 0.08 -0.02 -0.04 2.97 2.30 3hugN1 CYS 54 HB3 -0.71 0.07 0.13 -0.04 2.97 2.42 3hugN1 PRO 55 HA -0.07 0.16 0.48 -0.51 4.44 4.50 3hugN1 PRO 55 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 3hugN1 PRO 55 HB3 -0.04 0.07 0.07 -0.04 2.02 2.08 3hugN1 PRO 55 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 3hugN1 PRO 55 HG3 -0.06 0.11 -0.00 -0.04 2.03 2.04 3hugN1 PRO 55 HD2 -0.07 0.03 0.22 -0.04 3.68 3.82 3hugN1 PRO 55 HD3 -0.10 0.34 0.06 -0.04 3.65 3.91 3hugN1 GLU 56 H -0.01 0.18 -0.05 -0.55 8.60 8.17 3hugN1 GLU 56 HA 0.04 0.12 0.52 -0.75 4.29 4.21 3hugN1 GLU 56 HB2 0.15 -0.04 0.12 -0.04 2.09 2.28 3hugN1 GLU 56 HB3 0.14 0.04 0.02 -0.04 1.99 2.15 3hugN1 GLU 56 HG2 0.05 0.04 0.05 -0.04 2.34 2.44 3hugN1 GLU 56 HG3 0.05 0.04 0.06 -0.04 2.34 2.44 3hugN1 CYS 57 H 0.10 0.14 -0.19 -0.55 8.50 8.00 3hugN1 CYS 57 HA 0.12 0.03 0.32 -0.75 4.58 4.29 3hugN1 CYS 57 HB2 -0.02 0.16 0.01 -0.04 2.97 3.08 3hugN1 CYS 57 HB3 0.04 0.02 -0.03 -0.04 2.97 2.96 3hugN1 ARG 58 H -0.05 0.26 -0.41 -0.55 8.46 7.71 3hugN1 ARG 58 HA -0.07 0.03 0.47 -0.75 4.34 4.03 3hugN1 ARG 58 HB2 -0.10 0.26 0.18 -0.04 1.90 2.19 3hugN1 ARG 58 HB3 -0.05 0.03 0.09 -0.04 1.80 1.83 3hugN1 ARG 58 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 3hugN1 ARG 58 HG3 -0.11 -0.02 0.02 -0.04 1.67 1.52 3hugN1 ARG 58 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.05 3hugN1 ARG 58 HD3 -0.06 -0.04 -0.04 -0.04 3.22 3.05 3hugN1 GLY 59 H 0.01 0.58 -0.10 -0.55 8.43 8.37 3hugN1 GLY 59 HA2 0.02 0.02 0.46 -0.51 4.01 4.00 3hugN1 GLY 59 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 3hugN1 ALA 60 H 0.06 0.55 -0.08 -0.55 8.40 8.38 3hugN1 ALA 60 HA 0.06 0.02 0.47 -0.75 4.34 4.14 3hugN1 ALA 60 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 3hugN1 VAL 61 H 0.09 0.63 -0.07 -0.55 8.24 8.34 3hugN1 VAL 61 HA 0.15 -0.05 0.28 -0.75 4.13 3.77 3hugN1 VAL 61 HB 0.06 0.15 0.16 -0.04 2.12 2.45 3hugN1 VAL 61 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.98 3hugN1 VAL 61 HG23 0.22 0.01 0.06 -0.04 0.95 1.20 3hugN1 THR 62 H 0.05 0.34 -0.47 -0.55 8.28 7.66 3hugN1 THR 62 HA 0.05 0.01 0.44 -0.75 4.39 4.13 3hugN1 THR 62 HB 0.03 0.09 0.15 -0.04 4.32 4.55 3hugN1 THR 62 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 3hugN1 GLU 63 H 0.05 0.58 -0.01 -0.55 8.60 8.66 3hugN1 GLU 63 HA 0.03 0.00 0.48 -0.75 4.29 4.05 3hugN1 GLU 63 HB2 0.05 0.16 0.24 -0.04 2.09 2.50 3hugN1 GLU 63 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 3hugN1 GLU 63 HG2 0.03 -0.05 0.06 -0.04 2.34 2.33 3hugN1 GLU 63 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 3hugN1 LEU 64 H 0.06 0.40 -0.26 -0.55 8.37 8.03 3hugN1 LEU 64 HA 0.04 0.10 0.68 -0.75 4.35 4.42 3hugN1 LEU 64 HB2 0.08 0.10 -0.04 -0.04 1.64 1.75 3hugN1 LEU 64 HB3 0.05 -0.08 0.09 -0.04 1.64 1.66 3hugN1 LEU 64 HG 0.07 0.24 -0.05 -0.04 1.64 1.86 3hugN1 LEU 64 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.76 3hugN1 LEU 64 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.71 3hugN1 CYS 65 H 0.05 0.43 -0.23 -0.55 8.50 8.21 3hugN1 CYS 65 HA 0.05 0.01 0.17 -0.75 4.58 4.06 3hugN1 CYS 65 HB2 0.05 -0.07 0.17 -0.04 2.97 3.08 3hugN1 CYS 65 HB3 0.06 0.15 0.18 -0.04 2.97 3.32 3hugN1 GLY 66 H 0.03 0.15 -0.87 -0.55 8.43 7.19 3hugN1 GLY 66 HA2 0.02 0.14 0.81 -0.51 4.01 4.47 3hugN1 GLY 66 HA3 0.02 0.03 0.27 -0.51 4.01 3.81 3hugN1 VAL 67 H 0.02 0.72 0.10 -0.55 8.24 8.53 3hugN1 VAL 67 HA 0.01 0.08 0.49 -0.75 4.13 3.96 3hugN1 VAL 67 HB 0.02 0.15 0.20 -0.04 2.12 2.45 3hugN1 VAL 67 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 3hugN1 VAL 67 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 3hugN1 PRO 68 HA -0.00 0.05 0.48 -0.51 4.44 4.46 3hugN1 PRO 68 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 3hugN1 PRO 68 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 3hugN1 PRO 68 HG2 0.00 0.15 0.06 -0.04 2.03 2.19 3hugN1 PRO 68 HG3 -0.00 0.06 -0.00 -0.04 2.03 2.04 3hugN1 PRO 68 HD2 0.02 0.12 -0.09 -0.04 3.68 3.69 3hugN1 PRO 68 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 3hugN1 ALA 69 H 0.01 0.18 -0.49 -0.55 8.40 7.55 3hugN1 ALA 69 HA 0.00 0.04 0.28 -0.75 4.34 3.91 3hugN1 ALA 69 HB3 0.01 0.07 0.03 -0.04 1.41 1.47 3hugN1 LEU 70 H 0.01 0.27 -0.26 -0.55 8.37 7.84 3hugN1 LEU 70 HA 0.00 0.05 0.58 -0.75 4.35 4.23 3hugN1 LEU 70 HB2 0.01 0.09 0.21 -0.04 1.64 1.91 3hugN1 LEU 70 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 3hugN1 LEU 70 HG 0.01 0.10 0.09 -0.04 1.64 1.80 3hugN1 LEU 70 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 3hugN1 LEU 70 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 3hugN1 LEU 71 H 0.00 0.69 0.06 -0.55 8.37 8.57 3hugN1 LEU 71 HA -0.00 -0.03 0.43 -0.75 4.35 4.00 3hugN1 LEU 71 HB2 -0.00 0.05 0.25 -0.04 1.64 1.90 3hugN1 LEU 71 HB3 -0.00 -0.00 -0.02 -0.04 1.64 1.57 3hugN1 LEU 71 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 3hugN1 LEU 71 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.89 3hugN1 LEU 71 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 3hugN1 SER 72 H -0.00 0.57 -0.35 -0.55 8.46 8.13 3hugN1 SER 72 HA -0.00 0.02 0.25 -0.75 4.49 4.00 3hugN1 SER 72 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.91 3hugN1 SER 72 HB3 -0.00 0.06 0.07 -0.04 3.93 4.01 3hugN1 GLN 73 H -0.00 0.44 -0.68 -0.55 8.47 7.68 3hugN1 GLN 73 HA -0.00 0.03 0.59 -0.75 4.36 4.22 3hugN1 GLN 73 HB2 0.00 0.20 0.12 -0.04 2.15 2.43 3hugN1 GLN 73 HB3 0.00 -0.12 0.12 -0.04 2.02 1.99 3hugN1 GLN 73 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 3hugN1 GLN 73 HG3 0.00 0.16 0.12 -0.04 2.39 2.63 3hugN1 GLN 73 HE21 0.00 -0.07 0.02 -0.04 6.97 6.89 3hugN1 GLN 73 HE22 0.00 0.05 0.04 -0.04 7.69 7.74 3hugN1 LEU 74 H -0.00 0.57 -0.21 -0.55 8.37 8.17 3hugN1 LEU 74 HA -0.00 0.13 1.01 -0.75 4.35 4.73 3hugN1 LEU 74 HB2 -0.00 0.08 0.02 -0.04 1.64 1.69 3hugN1 LEU 74 HB3 -0.00 -0.12 0.04 -0.04 1.64 1.52 3hugN1 LEU 74 HG -0.00 0.04 -0.19 -0.04 1.64 1.45 3hugN1 LEU 74 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 3hugN1 LEU 74 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.81 3hugN1 ASP 75 H -0.00 0.07 0.18 -0.55 8.40 8.10 3hugN1 ASP 75 HA -0.00 0.24 0.69 -0.75 4.63 4.80 3hugN1 ASP 75 HB2 -0.00 -0.18 0.18 -0.04 2.71 2.66 3hugN1 ASP 75 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 3hugN1 ARG 76 H -0.01 0.24 0.18 -0.55 8.46 8.33 3hugN1 ARG 76 HA -0.01 0.13 0.45 -0.75 4.34 4.16 3hugN1 ARG 76 HB2 -0.01 0.08 0.16 -0.04 1.90 2.09 3hugN1 ARG 76 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 3hugN1 ARG 76 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 3hugN1 ARG 76 HG3 -0.01 0.04 0.07 -0.04 1.67 1.73 3hugN1 ARG 76 HD2 -0.01 0.03 0.02 -0.04 3.22 3.21 3hugN1 ARG 76 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3hugN1 ASP 77 H -0.00 0.01 -0.44 -0.55 8.40 7.41 3hugN1 ASP 77 HA -0.00 0.18 0.61 -0.75 4.63 4.66 3hugN1 ASP 77 HB2 -0.00 0.03 0.01 -0.04 2.71 2.70 3hugN1 ASP 77 HB3 -0.00 -0.00 0.05 -0.04 2.70 2.70 3hugN1 GLU 78 H -0.00 0.06 -0.01 -0.55 8.60 8.10 3hugN1 GLU 78 HA -0.00 0.10 0.56 -0.75 4.29 4.19 3hugN1 GLU 78 HB2 -0.00 0.10 0.10 -0.04 2.09 2.24 3hugN1 GLU 78 HB3 -0.00 0.06 0.11 -0.04 1.99 2.12 3hugN1 GLU 78 HG2 -0.00 0.04 0.08 -0.04 2.34 2.42 3hugN1 GLU 78 HG3 -0.00 -0.15 0.19 -0.04 2.34 2.33 3hugN1 VAL 79 H -0.00 0.36 -0.31 -0.55 8.24 7.74 3hugN1 VAL 79 HA -0.00 0.10 0.48 -0.75 4.13 3.95 3hugN1 VAL 79 HB -0.01 0.07 0.02 -0.04 2.12 2.17 3hugN1 VAL 79 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 3hugN1 VAL 79 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 3hugN1 ALA 80 H -0.00 0.23 -0.27 -0.55 8.40 7.81 3hugN1 ALA 80 HA -0.01 0.04 0.43 -0.75 4.34 4.05 3hugN1 ALA 80 HB3 -0.00 0.04 0.13 -0.04 1.41 1.53 3hugN1 ALA 81 H -0.00 0.41 -0.26 -0.55 8.40 8.00 3hugN1 ALA 81 HA -0.00 -0.02 0.39 -0.75 4.34 3.96 3hugN1 ALA 81 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 3hugN1 ILE 82 H -0.00 0.22 -0.50 -0.55 8.25 7.42 3hugN1 ILE 82 HA -0.00 0.05 0.35 -0.75 4.18 3.82 3hugN1 ILE 82 HB -0.00 0.13 0.19 -0.04 1.89 2.16 3hugN1 ILE 82 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.41 3hugN1 ILE 82 HG13 -0.00 0.20 0.11 -0.04 1.21 1.47 3hugN1 ILE 82 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 3hugN1 ILE 82 HD13 -0.00 -0.05 -0.03 -0.04 0.88 0.76 3hugN1 SER 83 H -0.00 0.38 -0.04 -0.55 8.46 8.24 3hugN1 SER 83 HA -0.00 0.01 0.39 -0.75 4.49 4.13 3hugN1 SER 83 HB2 -0.01 0.06 0.12 -0.04 3.95 4.09 3hugN1 SER 83 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.88 3hugN1 GLU 84 H -0.00 0.30 -1.00 -0.55 8.60 7.36 3hugN1 GLU 84 HA -0.00 0.16 0.73 -0.75 4.29 4.43 3hugN1 GLU 84 HB2 -0.00 -0.05 -0.06 -0.04 2.09 1.94 3hugN1 GLU 84 HB3 -0.00 0.16 -0.05 -0.04 1.99 2.06 3hugN1 GLU 84 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 3hugN1 GLU 84 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24