============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 6 0.840 19.331 56.884 42.824 -99.200 -91.000 TRP 24 1.040 41.332 64.452 29.998 -99.200 -91.000 TRP6 24 1.020 39.991 62.505 29.897 -99.200 -91.000 HIS 30 0.900 29.206 68.446 32.742 -99.200 -91.000 TYR 34 0.840 28.813 61.439 40.653 -99.200 -91.000 PHE 52 1.000 19.556 47.069 39.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3mB1 PRO 19 HA 0.01 0.07 0.16 -0.51 4.44 4.18 3h3mB1 PRO 19 HB2 0.03 -0.16 0.09 -0.04 2.28 2.20 3h3mB1 PRO 19 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 3h3mB1 PRO 19 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 3h3mB1 PRO 19 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 3h3mB1 PRO 19 HD2 0.01 0.00 0.05 -0.04 3.68 3.71 3h3mB1 PRO 19 HD3 0.01 0.05 0.06 -0.04 3.65 3.73 3h3mB1 VAL 20 H 0.04 0.22 0.12 -0.55 8.24 8.07 3h3mB1 VAL 20 HA 0.02 0.12 0.61 -0.75 4.13 4.12 3h3mB1 VAL 20 HB 0.05 0.04 0.22 -0.04 2.12 2.39 3h3mB1 VAL 20 HG13 0.18 -0.01 -0.19 -0.04 0.97 0.91 3h3mB1 VAL 20 HG23 0.04 0.03 0.15 -0.04 0.95 1.13 3h3mB1 LEU 21 H 0.07 0.07 -0.39 -0.55 8.37 7.58 3h3mB1 LEU 21 HA 0.16 0.12 0.65 -0.75 4.35 4.53 3h3mB1 LEU 21 HB2 0.04 0.03 -0.00 -0.04 1.64 1.66 3h3mB1 LEU 21 HB3 0.04 0.04 0.03 -0.04 1.64 1.71 3h3mB1 LEU 21 HG 0.04 -0.10 0.05 -0.04 1.64 1.59 3h3mB1 LEU 21 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 3h3mB1 LEU 21 HD23 0.01 0.04 0.07 -0.04 0.89 0.97 3h3mB1 GLU 22 H 0.03 0.54 -0.12 -0.55 8.60 8.50 3h3mB1 GLU 22 HA 0.02 0.04 0.38 -0.75 4.29 3.97 3h3mB1 ILE 23 H -0.01 0.17 -0.28 -0.55 8.25 7.59 3h3mB1 ILE 23 HA -0.07 0.07 0.35 -0.75 4.18 3.77 3h3mB1 ILE 23 HB -0.18 0.10 0.15 -0.04 1.89 1.93 3h3mB1 ILE 23 HG12 -0.06 -0.02 -0.01 -0.04 1.49 1.36 3h3mB1 ILE 23 HG13 -0.05 -0.06 0.08 -0.04 1.21 1.14 3h3mB1 ILE 23 HG23 -0.23 0.01 -0.13 -0.04 0.93 0.54 3h3mB1 ILE 23 HD13 -0.08 0.03 -0.09 -0.04 0.88 0.70 3h3mB1 TYR 24 H 0.01 0.43 -0.08 -0.55 8.29 8.11 3h3mB1 TYR 24 HA -0.06 0.01 0.38 -0.75 4.56 4.14 3h3mB1 TYR 24 HB2 -0.03 0.06 0.23 -0.04 3.06 3.29 3h3mB1 TYR 24 HB3 -0.04 -0.04 0.01 -0.04 2.98 2.87 3h3mB1 TYR 24 HD2 -0.04 0.07 0.03 -0.04 7.15 7.17 3h3mB1 TYR 24 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 3h3mB1 GLN 25 H 0.07 0.61 -0.38 -0.55 8.47 8.23 3h3mB1 GLN 25 HA 0.03 -0.02 0.41 -0.75 4.36 4.03 3h3mB1 GLN 25 HB2 0.03 0.13 0.12 -0.04 2.15 2.39 3h3mB1 GLN 25 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3h3mB1 ASP 26 H -0.01 0.60 -0.07 -0.55 8.40 8.38 3h3mB1 ASP 26 HA -0.02 -0.04 0.29 -0.75 4.63 4.11 3h3mB1 ASP 26 HB2 -0.05 0.10 0.20 -0.04 2.71 2.92 3h3mB1 ASP 26 HB3 -0.03 -0.07 0.04 -0.04 2.70 2.61 3h3mB1 ILE 27 H -0.08 0.68 -0.10 -0.55 8.25 8.21 3h3mB1 ILE 27 HA -0.12 0.01 0.44 -0.75 4.18 3.76 3h3mB1 ILE 27 HB -0.14 0.05 0.07 -0.04 1.89 1.83 3h3mB1 ILE 27 HG12 -0.36 -0.03 -0.01 -0.04 1.49 1.06 3h3mB1 ILE 27 HG13 -0.20 0.09 -0.02 -0.04 1.21 1.03 3h3mB1 ILE 27 HG23 -0.43 -0.02 -0.09 -0.04 0.93 0.35 3h3mB1 ILE 27 HD13 -0.36 -0.01 -0.19 -0.04 0.88 0.28 3h3mB1 ALA 28 H -0.00 0.63 -0.08 -0.55 8.40 8.41 3h3mB1 ALA 28 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 3h3mB1 ALA 28 HB3 0.01 0.02 0.15 -0.04 1.41 1.54 3h3mB1 ASN 29 H -0.01 0.67 -0.02 -0.55 8.53 8.63 3h3mB1 ASN 29 HA -0.02 -0.01 0.43 -0.75 4.76 4.41 3h3mB1 ASN 29 HB2 -0.02 0.12 0.14 -0.04 2.88 3.08 3h3mB1 ASN 29 HB3 -0.03 -0.06 -0.01 -0.04 2.79 2.66 3h3mB1 ASN 29 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.89 3h3mB1 ASN 29 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.60 3h3mB1 LEU 30 H -0.03 0.59 -0.13 -0.55 8.37 8.26 3h3mB1 LEU 30 HA -0.13 -0.04 0.44 -0.75 4.35 3.87 3h3mB1 LEU 30 HB2 -0.01 0.04 0.14 -0.04 1.64 1.76 3h3mB1 LEU 30 HB3 0.02 0.15 0.18 -0.04 1.64 1.95 3h3mB1 LEU 30 HG 0.05 0.01 -0.20 -0.04 1.64 1.46 3h3mB1 LEU 30 HD13 -0.07 -0.04 0.09 -0.04 0.93 0.87 3h3mB1 LEU 30 HD23 0.15 0.05 -0.05 -0.04 0.89 1.00 3h3mB1 THR 31 H 0.02 0.45 -0.31 -0.55 8.28 7.88 3h3mB1 THR 31 HA 0.07 -0.01 0.28 -0.75 4.39 3.97 3h3mB1 THR 31 HB 0.08 -0.09 0.09 -0.04 4.32 4.36 3h3mB1 THR 31 HG23 0.23 0.06 0.07 -0.04 1.22 1.54 3h3mB1 SER 32 H -0.01 0.33 -0.28 -0.55 8.46 7.95 3h3mB1 SER 32 HA -0.01 0.02 0.62 -0.75 4.49 4.37 3h3mB1 SER 32 HB2 -0.03 0.15 0.18 -0.04 3.95 4.21 3h3mB1 SER 32 HB3 -0.02 -0.10 0.03 -0.04 3.93 3.80 3h3mB1 ARG 33 H -0.09 0.51 -0.02 -0.55 8.46 8.31 3h3mB1 ARG 33 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 3h3mB1 ARG 33 HB2 -0.37 0.22 0.22 -0.04 1.90 1.93 3h3mB1 ARG 33 HB3 -0.39 -0.10 0.13 -0.04 1.80 1.40 3h3mB1 ARG 33 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.55 3h3mB1 ARG 33 HG3 -0.09 0.07 0.04 -0.04 1.67 1.65 3h3mB1 ARG 33 HD2 -0.18 -0.02 0.03 -0.04 3.22 3.01 3h3mB1 ARG 33 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 3h3mB1 LEU 35 HA 0.04 -0.12 0.35 -0.75 4.35 3.87 3h3mB1 LEU 35 HB2 0.02 0.12 0.22 -0.04 1.64 1.96 3h3mB1 LEU 35 HB3 0.00 0.06 0.16 -0.04 1.64 1.82 3h3mB1 LEU 35 HG 0.01 -0.03 -0.10 -0.04 1.64 1.48 3h3mB1 LEU 35 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 3h3mB1 LEU 35 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 3h3mB1 ALA 36 H -0.01 0.77 -0.48 -0.55 8.40 8.13 3h3mB1 ALA 36 HA -0.02 -0.02 0.40 -0.75 4.34 3.94 3h3mB1 ALA 36 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 3h3mB1 ALA 37 H -0.01 0.62 0.26 -0.55 8.40 8.72 3h3mB1 ALA 37 HA -0.09 0.04 0.51 -0.75 4.34 4.04 3h3mB1 ALA 37 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 3h3mB1 ALA 38 H -0.04 0.23 -0.16 -0.55 8.40 7.89 3h3mB1 ALA 38 HA -0.44 -0.06 0.30 -0.75 4.34 3.38 3h3mB1 ALA 38 HB3 0.15 0.08 0.13 -0.04 1.41 1.73 3h3mB1 ASN 39 H -0.05 0.73 -0.09 -0.55 8.53 8.58 3h3mB1 ASN 39 HA -0.02 -0.00 0.38 -0.75 4.76 4.37 3h3mB1 ASN 39 HB2 -0.04 0.17 0.13 -0.04 2.88 3.09 3h3mB1 ASN 39 HB3 -0.03 -0.06 0.00 -0.04 2.79 2.66 3h3mB1 ASN 39 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 3h3mB1 ASN 39 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 3h3mB1 ALA 40 H -0.17 0.34 -0.49 -0.55 8.40 7.53 3h3mB1 ALA 40 HA -0.11 0.08 0.68 -0.75 4.34 4.23 3h3mB1 ALA 40 HB3 -0.13 -0.02 0.16 -0.04 1.41 1.38 3h3mB1 SER 41 H -0.49 0.68 -0.27 -0.55 8.46 7.83 3h3mB1 SER 41 HA -1.59 0.04 0.33 -0.75 4.49 2.51 3h3mB1 SER 41 HB2 -0.20 0.20 -0.01 -0.04 3.95 3.90 3h3mB1 SER 41 HB3 -0.16 -0.12 0.25 -0.04 3.93 3.85 3h3mB1 ASN 42 H -0.58 0.49 -0.33 -0.55 8.53 7.57 3h3mB1 ASN 42 HA -0.32 0.13 0.67 -0.75 4.76 4.48 3h3mB1 ASN 42 HB2 -0.20 0.17 0.02 -0.04 2.88 2.82 3h3mB1 ASN 42 HB3 -0.20 -0.04 0.16 -0.04 2.79 2.68 3h3mB1 ASN 42 HD21 -0.06 0.00 0.02 -0.04 7.03 6.95 3h3mB1 ASN 42 HD22 -0.08 0.08 0.04 -0.04 7.74 7.74 3h3mB1 TRP 43 H -0.59 0.46 -0.07 -0.55 7.97 7.22 3h3mB1 TRP 43 HA 0.00 0.05 0.15 -0.75 4.62 4.07 3h3mB1 TRP 43 HB2 -0.01 0.01 0.03 -0.04 3.23 3.22 3h3mB1 TRP 43 HB3 -0.01 0.02 0.01 -0.04 3.23 3.21 3h3mB1 TRP 43 HD1 -0.00 -0.02 0.07 -0.04 7.22 7.23 3h3mB1 TRP 43 HE1 -0.00 0.03 0.06 -0.04 10.20 10.25 3h3mB1 TRP 43 HE3 -0.00 -0.07 -0.07 -0.04 7.59 7.41 3h3mB1 TRP 43 HZ2 -0.00 0.06 0.01 -0.04 7.44 7.47 3h3mB1 TRP 43 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.09 3h3mB1 TRP 43 HH2 -0.00 0.05 -0.11 -0.04 7.19 7.09 3h3mB1 ASP 44 H 0.09 0.14 -0.15 -0.55 8.40 7.94 3h3mB1 ASP 44 HA 0.07 0.10 0.46 -0.75 4.63 4.51 3h3mB1 ASP 44 HB2 -0.00 -0.03 0.02 -0.04 2.71 2.66 3h3mB1 ASP 44 HB3 0.01 0.05 -0.06 -0.04 2.70 2.65 3h3mB1 LEU 45 H -0.03 0.19 -0.24 -0.55 8.37 7.74 3h3mB1 LEU 45 HA -0.11 0.05 0.50 -0.75 4.35 4.04 3h3mB1 LEU 45 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.59 3h3mB1 LEU 45 HB3 -0.06 0.15 0.13 -0.04 1.64 1.82 3h3mB1 LEU 45 HG -0.02 0.02 -0.14 -0.04 1.64 1.45 3h3mB1 LEU 45 HD13 -0.19 -0.01 0.04 -0.04 0.93 0.72 3h3mB1 LEU 45 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 3h3mB1 VAL 46 H 0.04 0.45 -0.12 -0.55 8.24 8.05 3h3mB1 VAL 46 HA 0.16 0.06 0.34 -0.75 4.13 3.94 3h3mB1 VAL 46 HB 0.25 0.13 0.08 -0.04 2.12 2.54 3h3mB1 VAL 46 HG13 0.15 0.01 -0.11 -0.04 0.97 0.98 3h3mB1 VAL 46 HG23 0.12 0.04 -0.14 -0.04 0.95 0.92 3h3mB1 LEU 47 H 0.10 0.63 -0.20 -0.55 8.37 8.35 3h3mB1 LEU 47 HA 0.05 0.00 0.39 -0.75 4.35 4.03 3h3mB1 LEU 47 HB2 0.06 0.07 0.24 -0.04 1.64 1.97 3h3mB1 LEU 47 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.57 3h3mB1 LEU 47 HG 0.08 0.03 0.01 -0.04 1.64 1.73 3h3mB1 LEU 47 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3h3mB1 LEU 47 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3h3mB1 ASN 48 H -0.03 0.42 -0.21 -0.55 8.53 8.17 3h3mB1 ASN 48 HA -0.02 0.03 0.52 -0.75 4.76 4.53 3h3mB1 ASN 48 HB2 -0.16 0.06 0.19 -0.04 2.88 2.93 3h3mB1 ASN 48 HB3 -0.11 -0.05 0.05 -0.04 2.79 2.65 3h3mB1 HIS 49 H -0.06 0.58 -0.02 -0.55 8.41 8.37 3h3mB1 HIS 49 HA 0.03 0.01 0.60 -0.75 4.63 4.52 3h3mB1 HIS 49 HB2 0.03 0.18 0.12 -0.04 3.26 3.56 3h3mB1 HIS 49 HB3 0.05 -0.04 0.05 -0.04 3.20 3.23 3h3mB1 HIS 49 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 3h3mB1 HIS 49 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 3h3mB1 GLY 50 H 0.08 0.37 -0.47 -0.55 8.43 7.85 3h3mB1 GLY 50 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 3h3mB1 GLY 50 HA3 0.01 0.12 0.29 -0.51 4.01 3.92 3h3mB1 GLN 51 H 0.05 0.34 -0.29 -0.55 8.47 8.02 3h3mB1 GLN 51 HA 0.04 0.03 0.51 -0.75 4.36 4.19 3h3mB1 GLN 51 HB2 0.03 0.26 0.18 -0.04 2.15 2.58 3h3mB1 GLN 51 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 3h3mB1 GLU 52 H 0.10 0.28 -0.27 -0.55 8.60 8.15 3h3mB1 GLU 52 HA 0.06 0.01 0.32 -0.75 4.29 3.93 3h3mB1 GLU 52 HB2 0.11 0.02 0.18 -0.04 2.09 2.36 3h3mB1 GLU 52 HB3 0.12 0.09 0.10 -0.04 1.99 2.26 3h3mB1 GLU 52 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 3h3mB1 GLU 52 HG3 0.05 -0.02 0.03 -0.04 2.34 2.37 3h3mB1 TYR 53 H 0.21 0.54 -0.06 -0.55 8.29 8.43 3h3mB1 TYR 53 HA -0.00 0.01 0.45 -0.75 4.56 4.26 3h3mB1 TYR 53 HB2 0.02 0.06 0.08 -0.04 3.06 3.19 3h3mB1 TYR 53 HB3 0.02 0.10 0.18 -0.04 2.98 3.24 3h3mB1 TYR 53 HD2 0.01 0.03 -0.20 -0.04 7.15 6.94 3h3mB1 TYR 53 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 3h3mB1 VAL 54 H 0.22 0.58 -0.06 -0.55 8.24 8.42 3h3mB1 VAL 54 HA 0.18 -0.02 0.40 -0.75 4.13 3.95 3h3mB1 VAL 54 HB 0.08 0.19 0.22 -0.04 2.12 2.57 3h3mB1 VAL 54 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.81 3h3mB1 VAL 54 HG23 0.08 -0.01 0.06 -0.04 0.95 1.03 3h3mB1 CYS 55 H 0.06 0.59 -0.13 -0.55 8.50 8.47 3h3mB1 CYS 55 HA 0.01 -0.02 0.49 -0.75 4.58 4.30 3h3mB1 CYS 55 HB2 0.02 -0.01 0.11 -0.04 2.97 3.05 3h3mB1 CYS 55 HB3 0.03 0.14 0.17 -0.04 2.97 3.27 3h3mB1 LEU 56 H -0.01 0.56 -0.16 -0.55 8.37 8.21 3h3mB1 LEU 56 HA -0.06 -0.01 0.49 -0.75 4.35 4.01 3h3mB1 LEU 56 HB2 -0.12 0.14 0.23 -0.04 1.64 1.84 3h3mB1 LEU 56 HB3 -0.15 -0.08 -0.01 -0.04 1.64 1.36 3h3mB1 LEU 56 HG -0.03 0.07 0.02 -0.04 1.64 1.66 3h3mB1 LEU 56 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.63 3h3mB1 LEU 56 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.78 3h3mB1 VAL 57 H -0.10 0.79 0.05 -0.55 8.24 8.43 3h3mB1 VAL 57 HA -0.16 -0.02 0.45 -0.75 4.13 3.64 3h3mB1 VAL 57 HB 0.02 0.11 0.18 -0.04 2.12 2.40 3h3mB1 VAL 57 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 3h3mB1 VAL 57 HG23 -0.18 0.01 -0.01 -0.04 0.95 0.73 3h3mB1 GLU 58 H -0.02 0.65 -0.09 -0.55 8.60 8.60 3h3mB1 GLU 58 HA -0.02 0.01 0.56 -0.75 4.29 4.09 3h3mB1 GLU 58 HB2 -0.00 0.05 0.10 -0.04 2.09 2.19 3h3mB1 GLU 58 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 3h3mB1 GLU 58 HG2 0.02 0.26 0.02 -0.04 2.34 2.60 3h3mB1 GLU 58 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 3h3mB1 ARG 59 H -0.03 0.57 -0.10 -0.55 8.46 8.33 3h3mB1 ARG 59 HA -0.03 -0.02 0.43 -0.75 4.34 3.97 3h3mB1 ARG 59 HB2 -0.03 0.07 0.15 -0.04 1.90 2.05 3h3mB1 ARG 59 HB3 -0.06 0.15 0.15 -0.04 1.80 2.00 3h3mB1 LEU 60 H -0.08 0.27 -0.60 -0.55 8.37 7.42 3h3mB1 LEU 60 HA -0.09 -0.01 0.55 -0.75 4.35 4.05 3h3mB1 LEU 60 HB2 -0.14 0.20 0.24 -0.04 1.64 1.90 3h3mB1 LEU 60 HB3 -0.10 -0.05 -0.01 -0.04 1.64 1.44 3h3mB1 LEU 60 HG -0.30 -0.05 0.01 -0.04 1.64 1.26 3h3mB1 LEU 60 HD13 -0.42 -0.02 0.00 -0.04 0.93 0.45 3h3mB1 LEU 60 HD23 -0.19 -0.01 0.07 -0.04 0.89 0.72 3h3mB1 ARG 61 H -0.04 0.28 -0.04 -0.55 8.46 8.11 3h3mB1 ARG 61 HA -0.01 -0.06 0.40 -0.75 4.34 3.91 3h3mB1 ARG 61 HB2 -0.01 0.19 0.24 -0.04 1.90 2.28 3h3mB1 ARG 61 HB3 -0.01 -0.08 0.19 -0.04 1.80 1.86 3h3mB1 ARG 61 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.67 3h3mB1 ARG 61 HG3 -0.01 0.03 0.12 -0.04 1.67 1.77 3h3mB1 ARG 61 HD2 0.00 -0.01 0.06 -0.04 3.22 3.23 3h3mB1 ARG 61 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 3h3mB1 GLU 62 H -0.01 0.38 0.30 -0.55 8.60 8.72 3h3mB1 GLU 62 HA -0.01 -0.00 0.45 -0.75 4.29 3.97 3h3mB1 GLU 62 HB2 -0.01 0.09 -0.22 -0.04 2.09 1.91 3h3mB1 GLU 62 HB3 -0.02 0.14 -0.90 -0.04 1.99 1.17 3h3mB1 GLU 62 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 3h3mB1 GLU 62 HG3 -0.01 -0.10 0.00 -0.04 2.34 2.19 3h3mB1 LEU 69 HA 0.01 -0.14 0.25 -0.75 4.35 3.71 3h3mB1 ASP 70 H 0.00 0.03 0.10 -0.55 8.40 7.99 3h3mB1 ASP 70 HA -0.00 0.20 0.51 -0.75 4.63 4.58 3h3mB1 ASP 70 HB2 -0.00 -0.02 0.19 -0.04 2.71 2.84 3h3mB1 ASP 70 HB3 0.00 0.09 0.14 -0.04 2.70 2.89 3h3mB1 GLU 71 H -0.00 0.15 0.19 -0.55 8.60 8.39 3h3mB1 GLU 71 HA -0.01 0.17 0.20 -0.75 4.29 3.90 3h3mB1 GLU 71 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 3h3mB1 GLU 71 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 3h3mB1 GLU 71 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 3h3mB1 GLU 71 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3h3mB1 ALA 72 H -0.00 0.08 0.04 -0.55 8.40 7.97 3h3mB1 ALA 72 HA 0.00 0.10 0.48 -0.75 4.34 4.17 3h3mB1 ALA 72 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 3h3mB1 ALA 73 H 0.00 0.01 -0.50 -0.55 8.40 7.37 3h3mB1 ALA 73 HA 0.00 0.08 0.41 -0.75 4.34 4.08 3h3mB1 ALA 73 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 3h3mB1 ARG 74 H -0.00 0.30 -0.16 -0.55 8.46 8.05 3h3mB1 ARG 74 HA -0.00 0.06 0.55 -0.75 4.34 4.19 3h3mB1 ARG 74 HB2 -0.01 0.01 0.08 -0.04 1.90 1.93 3h3mB1 ARG 74 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 3h3mB1 ARG 74 HG2 -0.00 -0.07 -0.10 -0.04 1.67 1.45 3h3mB1 ARG 74 HG3 -0.00 0.23 -0.23 -0.04 1.67 1.62 3h3mB1 ARG 74 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 3h3mB1 ARG 74 HD3 -0.01 0.16 0.00 -0.04 3.22 3.33 3h3mB1 GLY 75 H 0.01 0.59 -0.08 -0.55 8.43 8.40 3h3mB1 GLY 75 HA2 0.07 -0.00 0.39 -0.51 4.01 3.97 3h3mB1 GLY 75 HA3 0.03 0.04 0.25 -0.51 4.01 3.82 3h3mB1 LYS 77 HA -0.19 -0.10 0.35 -0.75 4.32 3.62 3h3mB1 LYS 77 HB2 -0.10 0.03 0.14 -0.04 1.87 1.90 3h3mB1 LYS 77 HB3 -0.08 0.07 0.11 -0.04 1.79 1.85 3h3mB1 LYS 77 HG2 -0.58 -0.06 -0.18 -0.04 1.46 0.59 3h3mB1 LYS 77 HG3 -0.73 -0.04 0.02 -0.04 1.46 0.67 3h3mB1 LYS 77 HD2 -0.14 -0.01 -0.02 -0.04 1.69 1.48 3h3mB1 LYS 77 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 3h3mB1 LYS 77 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 3h3mB1 LYS 77 HE3 -0.16 -0.04 -0.11 -0.04 2.99 2.64 3h3mB1 PHE 78 H 0.08 0.74 -0.52 -0.55 8.34 8.09 3h3mB1 PHE 78 HA -0.12 -0.01 0.42 -0.75 4.62 4.15 3h3mB1 PHE 78 HB2 -0.06 0.06 0.12 -0.04 3.15 3.22 3h3mB1 PHE 78 HB3 -0.05 0.07 0.16 -0.04 3.06 3.19 3h3mB1 PHE 78 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.19 3h3mB1 PHE 78 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 3h3mB1 PHE 78 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 3h3mB1 ASP 79 H 0.02 0.67 0.20 -0.55 8.40 8.74 3h3mB1 ASP 79 HA -0.20 0.00 0.49 -0.75 4.63 4.17 3h3mB1 ASP 79 HB2 -0.03 0.05 0.01 -0.04 2.71 2.70 3h3mB1 ASP 79 HB3 -0.04 -0.04 -0.04 -0.04 2.70 2.54 3h3mB1 LEU 80 H -0.15 0.30 -0.40 -0.55 8.37 7.58 3h3mB1 LEU 80 HA -0.06 0.06 0.44 -0.75 4.35 4.03 3h3mB1 LEU 80 HB2 -0.13 0.18 0.15 -0.04 1.64 1.80 3h3mB1 LEU 80 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 3h3mB1 LEU 80 HG -0.04 0.00 -0.05 -0.04 1.64 1.51 3h3mB1 LEU 80 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 3h3mB1 LEU 80 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.81 3h3mB1 LEU 81 H -0.25 0.62 0.05 -0.55 8.37 8.25 3h3mB1 LEU 81 HA -0.04 -0.00 0.47 -0.75 4.35 4.02 3h3mB1 LEU 81 HB2 -0.28 0.21 0.23 -0.04 1.64 1.75 3h3mB1 LEU 81 HB3 -0.36 0.10 0.20 -0.04 1.64 1.53 3h3mB1 LEU 81 HG -0.08 0.01 0.03 -0.04 1.64 1.55 3h3mB1 LEU 81 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3h3mB1 LEU 81 HD23 0.09 -0.02 0.05 -0.04 0.89 0.97 3h3mB1 VAL 82 H -0.48 0.61 -0.07 -0.55 8.24 7.75 3h3mB1 VAL 82 HA -0.20 -0.01 0.31 -0.75 4.13 3.47 3h3mB1 VAL 82 HB -0.32 0.10 0.11 -0.04 2.12 1.98 3h3mB1 VAL 82 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.72 3h3mB1 VAL 82 HG23 -0.74 0.03 0.04 -0.04 0.95 0.24 3h3mB1 ARG 83 H -0.13 0.33 -0.44 -0.55 8.46 7.66 3h3mB1 ARG 83 HA -0.04 0.00 0.52 -0.75 4.34 4.07 3h3mB1 ARG 83 HB2 -0.05 0.04 0.16 -0.04 1.90 2.00 3h3mB1 ARG 83 HB3 -0.05 0.19 0.25 -0.04 1.80 2.16 3h3mB1 ARG 83 HG2 -0.01 0.02 -0.16 -0.04 1.67 1.48 3h3mB1 ARG 83 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.59 3h3mB1 ARG 83 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.13 3h3mB1 ARG 83 HD3 -0.02 0.00 0.01 -0.04 3.22 3.16 3h3mB1 ILE 84 H -0.03 0.73 0.08 -0.55 8.25 8.48 3h3mB1 ILE 84 HA 0.04 0.03 0.54 -0.75 4.18 4.04 3h3mB1 ILE 84 HB 0.03 0.08 0.19 -0.04 1.89 2.15 3h3mB1 ILE 84 HG12 0.01 -0.00 -0.21 -0.04 1.49 1.25 3h3mB1 ILE 84 HG13 0.02 0.06 0.08 -0.04 1.21 1.34 3h3mB1 ILE 84 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.81 3h3mB1 ILE 84 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.87 3h3mB1 LEU 85 H -0.01 0.72 -0.05 -0.55 8.37 8.48 3h3mB1 LEU 85 HA 0.03 -0.00 0.51 -0.75 4.35 4.14 3h3mB1 LEU 85 HB2 -0.03 0.08 0.14 -0.04 1.64 1.78 3h3mB1 LEU 85 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 3h3mB1 LEU 85 HG -0.01 0.17 0.03 -0.04 1.64 1.80 3h3mB1 LEU 85 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 3h3mB1 LEU 85 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 3h3mB1 GLU 86 H -0.02 0.75 -0.00 -0.55 8.60 8.78 3h3mB1 GLU 86 HA 0.01 -0.01 0.58 -0.75 4.29 4.11 3h3mB1 GLU 86 HB2 -0.01 0.14 0.22 -0.04 2.09 2.39 3h3mB1 GLU 86 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 3h3mB1 GLU 86 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 3h3mB1 GLU 86 HG3 -0.02 0.03 0.10 -0.04 2.34 2.41 3h3mB1 ASN 87 H 0.02 0.50 -0.27 -0.55 8.53 8.23 3h3mB1 ASN 87 HA 0.02 0.00 0.37 -0.75 4.76 4.40 3h3mB1 ASN 87 HB2 0.04 0.06 0.21 -0.04 2.88 3.16 3h3mB1 ASN 87 HB3 0.04 0.10 0.02 -0.04 2.79 2.91 3h3mB1 ASN 87 HD21 0.00 -0.09 -0.09 -0.04 7.03 6.81 3h3mB1 ASN 87 HD22 0.02 -0.01 -0.18 -0.04 7.74 7.52 3h3mB1 ASP 88 H 0.05 0.59 -0.01 -0.55 8.40 8.49 3h3mB1 ASP 88 HA 0.02 0.01 0.46 -0.75 4.63 4.38 3h3mB1 ASP 88 HB2 0.04 0.11 0.19 -0.04 2.71 3.01 3h3mB1 ASP 88 HB3 0.02 -0.07 0.05 -0.04 2.70 2.66 3h3mB1 ALA 89 H 0.02 0.43 -0.26 -0.55 8.40 8.05 3h3mB1 ALA 89 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 3h3mB1 ALA 89 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3h3mB1 ALA 90 H 0.02 0.58 -0.12 -0.55 8.40 8.34 3h3mB1 ALA 90 HA 0.03 -0.03 0.39 -0.75 4.34 3.98 3h3mB1 ALA 90 HB3 0.03 0.02 0.14 -0.04 1.41 1.55 3h3mB1 VAL 91 H 0.04 0.66 -0.07 -0.55 8.24 8.33 3h3mB1 VAL 91 HA 0.11 -0.01 0.53 -0.75 4.13 4.01 3h3mB1 VAL 91 HB 0.05 0.10 0.21 -0.04 2.12 2.44 3h3mB1 VAL 91 HG13 0.16 -0.05 -0.03 -0.04 0.97 1.02 3h3mB1 VAL 91 HG23 0.07 0.07 0.14 -0.04 0.95 1.18 3h3mB1 ARG 92 H 0.02 0.60 -0.01 -0.55 8.46 8.52 3h3mB1 ARG 92 HA -0.02 -0.06 0.43 -0.75 4.34 3.94 3h3mB1 ARG 92 HB2 0.00 0.16 0.20 -0.04 1.90 2.22 3h3mB1 ARG 92 HB3 -0.01 -0.07 0.00 -0.04 1.80 1.68 3h3mB1 ARG 92 HG2 -0.03 -0.08 0.06 -0.04 1.67 1.59 3h3mB1 ARG 92 HG3 -0.01 0.21 0.08 -0.04 1.67 1.92 3h3mB1 ARG 92 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.13 3h3mB1 ARG 92 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3h3mB1 ASP 93 H 0.02 0.65 -0.13 -0.55 8.40 8.39 3h3mB1 ASP 93 HA 0.01 -0.03 0.45 -0.75 4.63 4.30 3h3mB1 ASP 93 HB2 0.03 0.14 0.15 -0.04 2.71 2.98 3h3mB1 ASP 93 HB3 0.02 -0.06 0.04 -0.04 2.70 2.66 3h3mB1 LEU 94 H 0.07 0.40 -0.19 -0.55 8.37 8.11 3h3mB1 LEU 94 HA 0.09 0.05 0.71 -0.75 4.35 4.45 3h3mB1 LEU 94 HB2 0.22 0.06 0.22 -0.04 1.64 2.10 3h3mB1 LEU 94 HB3 0.29 -0.03 -0.02 -0.04 1.64 1.84 3h3mB1 LEU 94 HG 0.08 0.13 0.06 -0.04 1.64 1.88 3h3mB1 LEU 94 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.84 3h3mB1 LEU 94 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 3h3mB1 ALA 95 H 0.04 0.72 0.13 -0.55 8.40 8.75 3h3mB1 ALA 95 HA -0.44 -0.00 0.27 -0.75 4.34 3.41 3h3mB1 ALA 95 HB3 -0.36 -0.02 0.09 -0.04 1.41 1.08 3h3mB1 LEU 96 H -0.08 0.71 0.01 -0.55 8.37 8.47 3h3mB1 LEU 96 HA -0.14 -0.03 0.28 -0.75 4.35 3.71 3h3mB1 LEU 96 HB2 -0.05 0.16 0.09 -0.04 1.64 1.80 3h3mB1 LEU 96 HB3 -0.06 -0.08 0.02 -0.04 1.64 1.48 3h3mB1 LEU 96 HG -0.07 0.12 0.16 -0.04 1.64 1.82 3h3mB1 LEU 96 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 3h3mB1 LEU 96 HD23 -0.11 -0.03 -0.04 -0.04 0.89 0.67 3h3mB1 PRO 97 HA -0.03 0.05 0.65 -0.51 4.44 4.60 3h3mB1 PRO 97 HB2 0.00 0.04 0.01 -0.04 2.28 2.30 3h3mB1 PRO 97 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 3h3mB1 PRO 97 HG2 0.01 0.16 0.13 -0.04 2.03 2.29 3h3mB1 PRO 97 HG3 -0.01 -0.04 0.09 -0.04 2.03 2.03 3h3mB1 PRO 97 HD2 -0.01 0.39 -0.32 -0.04 3.68 3.69 3h3mB1 PRO 97 HD3 -0.02 0.10 -0.02 -0.04 3.65 3.67 3h3mB1 GLN 98 H -0.05 0.38 -0.24 -0.55 8.47 8.01 3h3mB1 GLN 98 HA -0.01 0.03 0.46 -0.75 4.36 4.08 3h3mB1 GLN 98 HB2 -0.14 0.17 0.17 -0.04 2.15 2.32 3h3mB1 GLN 98 HB3 -0.00 -0.06 0.07 -0.04 2.02 1.99 3h3mB1 GLN 98 HG2 0.06 -0.07 0.05 -0.04 2.40 2.40 3h3mB1 GLN 98 HG3 0.07 0.30 0.12 -0.04 2.39 2.84 3h3mB1 GLN 98 HE21 0.18 -0.00 0.02 -0.04 6.97 7.13 3h3mB1 GLN 98 HE22 0.12 -0.00 0.03 -0.04 7.69 7.80 3h3mB1 LEU 99 H -0.16 0.46 -0.05 -0.55 8.37 8.08 3h3mB1 LEU 99 HA -0.12 -0.01 0.43 -0.75 4.35 3.89 3h3mB1 LEU 99 HB2 -0.25 0.05 0.10 -0.04 1.64 1.50 3h3mB1 LEU 99 HB3 -0.14 0.07 0.14 -0.04 1.64 1.67 3h3mB1 LEU 99 HG -0.10 0.01 -0.12 -0.04 1.64 1.40 3h3mB1 LEU 99 HD13 -0.11 -0.03 0.04 -0.04 0.93 0.79 3h3mB1 LEU 99 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 3h3mB1 ALA 100 H -0.07 0.76 -0.04 -0.55 8.40 8.50 3h3mB1 ALA 100 HA -0.04 -0.01 0.42 -0.75 4.34 3.95 3h3mB1 ALA 100 HB3 -0.03 0.02 0.15 -0.04 1.41 1.50 3h3mB1 ARG 101 H -0.03 0.45 -0.31 -0.55 8.46 8.02 3h3mB1 ARG 101 HA -0.02 0.04 0.30 -0.75 4.34 3.92 3h3mB1 ARG 101 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 3h3mB1 ARG 101 HB3 -0.01 0.13 0.13 -0.04 1.80 2.01 3h3mB1 ARG 101 HG2 -0.01 0.11 0.02 -0.04 1.67 1.75 3h3mB1 ARG 101 HG3 -0.00 -0.07 -0.09 -0.04 1.67 1.47 3h3mB1 ARG 101 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3h3mB1 ARG 101 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 3h3mB1 LEU 102 H -0.03 0.54 0.01 -0.55 8.37 8.34 3h3mB1 LEU 102 HA -0.01 0.06 0.74 -0.75 4.35 4.38 3h3mB1 LEU 102 HB2 -0.04 0.03 0.13 -0.04 1.64 1.71 3h3mB1 LEU 102 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 3h3mB1 LEU 102 HG -0.02 0.41 0.14 -0.04 1.64 2.13 3h3mB1 LEU 102 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 3h3mB1 LEU 102 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 3h3mB1 SER 103 H -0.04 0.67 -0.02 -0.55 8.46 8.52 3h3mB1 SER 103 HA -0.03 -0.04 0.47 -0.75 4.49 4.14 3h3mB1 SER 103 HB2 -0.03 0.04 -0.13 -0.04 3.95 3.79 3h3mB1 SER 103 HB3 -0.03 -0.08 0.08 -0.04 3.93 3.85 3h3mB1 ASP 104 H -0.02 0.30 -0.31 -0.55 8.40 7.82 3h3mB1 ASP 104 HA -0.01 0.03 0.40 -0.75 4.63 4.29 3h3mB1 ASP 104 HB2 -0.02 0.10 0.13 -0.04 2.71 2.88 3h3mB1 ASP 104 HB3 -0.01 0.10 0.08 -0.04 2.70 2.83 3h3mB1 LEU 105 H -0.01 0.24 -0.24 -0.55 8.37 7.81 3h3mB1 LEU 105 HA -0.01 -0.01 0.53 -0.75 4.35 4.12 3h3mB1 LEU 105 HB2 -0.00 0.04 0.18 -0.04 1.64 1.81 3h3mB1 LEU 105 HB3 -0.01 0.08 0.23 -0.04 1.64 1.90 3h3mB1 LEU 105 HG -0.00 -0.02 -0.08 -0.04 1.64 1.50 3h3mB1 LEU 105 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 3h3mB1 LEU 105 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 3h3mB1 LEU 106 H -0.01 0.40 -0.17 -0.55 8.37 8.04 3h3mB1 LEU 106 HA -0.01 0.07 0.18 -0.75 4.35 3.85 3h3mB1 LEU 106 HB2 -0.01 0.10 0.12 -0.04 1.64 1.81 3h3mB1 LEU 106 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 3h3mB1 LEU 106 HG -0.00 -0.04 -0.01 -0.04 1.64 1.54 3h3mB1 LEU 106 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 3h3mB1 LEU 106 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85