============================================================================= 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 7 0.840 22.966 47.685 45.876 -99.200 -91.000 TRP 25 1.040 47.481 57.452 38.164 -99.200 -91.000 TRP6 25 1.020 45.872 58.407 39.569 -99.200 -91.000 HIS 31 0.900 41.500 47.420 43.452 -99.200 -91.000 TYR 35 0.840 32.493 49.556 39.604 -99.200 -91.000 PHE 59 1.000 19.499 57.362 50.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3mA1 ALA 18 HA 0.01 0.03 0.21 -0.75 4.34 3.85 3h3mA1 ALA 18 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3h3mA1 PRO 19 HA 0.01 0.14 0.51 -0.51 4.44 4.58 3h3mA1 PRO 19 HB2 -0.01 0.07 0.02 -0.04 2.28 2.32 3h3mA1 PRO 19 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 3h3mA1 PRO 19 HG2 0.00 0.09 0.09 -0.04 2.03 2.17 3h3mA1 PRO 19 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 3h3mA1 PRO 19 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 3h3mA1 PRO 19 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 3h3mA1 VAL 20 H 0.02 0.22 0.02 -0.55 8.24 7.94 3h3mA1 VAL 20 HA -0.04 0.10 0.55 -0.75 4.13 3.99 3h3mA1 VAL 20 HB 0.03 0.06 0.12 -0.04 2.12 2.28 3h3mA1 VAL 20 HG13 0.14 -0.00 -0.18 -0.04 0.97 0.88 3h3mA1 VAL 20 HG23 -0.05 0.03 0.01 -0.04 0.95 0.89 3h3mA1 LEU 21 H 0.06 0.16 -0.30 -0.55 8.37 7.75 3h3mA1 LEU 21 HA 0.22 0.05 0.55 -0.75 4.35 4.42 3h3mA1 GLU 22 H 0.02 0.31 -0.51 -0.55 8.60 7.88 3h3mA1 GLU 22 HA 0.02 0.03 0.31 -0.75 4.29 3.89 3h3mA1 ILE 23 H -0.04 0.28 -0.17 -0.55 8.25 7.76 3h3mA1 ILE 23 HA -0.06 0.04 0.50 -0.75 4.18 3.89 3h3mA1 ILE 23 HB -0.22 0.12 0.13 -0.04 1.89 1.88 3h3mA1 ILE 23 HG12 -0.07 0.06 0.06 -0.04 1.49 1.50 3h3mA1 ILE 23 HG13 -0.10 0.04 -0.07 -0.04 1.21 1.03 3h3mA1 ILE 23 HG23 -0.19 -0.02 -0.04 -0.04 0.93 0.64 3h3mA1 ILE 23 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 3h3mA1 TYR 24 H -0.02 0.42 -0.10 -0.55 8.29 8.05 3h3mA1 TYR 24 HA -0.04 0.05 0.49 -0.75 4.56 4.30 3h3mA1 TYR 24 HB2 -0.01 0.11 0.17 -0.04 3.06 3.29 3h3mA1 TYR 24 HB3 -0.01 -0.06 -0.01 -0.04 2.98 2.86 3h3mA1 TYR 24 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 3h3mA1 TYR 24 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.73 3h3mA1 GLN 25 H 0.09 0.49 -0.28 -0.55 8.47 8.22 3h3mA1 GLN 25 HA 0.05 0.00 0.46 -0.75 4.36 4.12 3h3mA1 GLN 25 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 3h3mA1 GLN 25 HB3 0.03 0.20 0.19 -0.04 2.02 2.40 3h3mA1 GLN 25 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 3h3mA1 GLN 25 HG3 0.02 -0.03 -0.17 -0.04 2.39 2.16 3h3mA1 GLN 25 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 3h3mA1 GLN 25 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 3h3mA1 ASP 26 H 0.00 0.49 -0.07 -0.55 8.40 8.28 3h3mA1 ASP 26 HA -0.00 -0.01 0.37 -0.75 4.63 4.24 3h3mA1 ASP 26 HB2 -0.04 0.10 0.14 -0.04 2.71 2.87 3h3mA1 ASP 26 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.60 3h3mA1 ILE 27 H -0.02 0.53 -0.26 -0.55 8.25 7.95 3h3mA1 ILE 27 HA -0.04 0.02 0.58 -0.75 4.18 3.98 3h3mA1 ILE 27 HB -0.02 0.09 0.12 -0.04 1.89 2.04 3h3mA1 ILE 27 HG12 -0.27 -0.04 -0.01 -0.04 1.49 1.12 3h3mA1 ILE 27 HG13 -0.14 0.08 0.01 -0.04 1.21 1.13 3h3mA1 ILE 27 HG23 -0.12 -0.01 -0.11 -0.04 0.93 0.65 3h3mA1 ILE 27 HD13 -0.23 -0.00 -0.16 -0.04 0.88 0.44 3h3mA1 ALA 28 H 0.04 0.64 -0.03 -0.55 8.40 8.50 3h3mA1 ALA 28 HA 0.04 0.02 0.55 -0.75 4.34 4.19 3h3mA1 ALA 28 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 3h3mA1 ASN 29 H 0.01 0.55 -0.16 -0.55 8.53 8.38 3h3mA1 ASN 29 HA -0.00 0.02 0.28 -0.75 4.76 4.31 3h3mA1 ASN 29 HB2 -0.00 0.07 0.15 -0.04 2.88 3.06 3h3mA1 ASN 29 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 3h3mA1 ASN 29 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.87 3h3mA1 ASN 29 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 3h3mA1 LEU 30 H -0.00 0.54 -0.13 -0.55 8.37 8.23 3h3mA1 LEU 30 HA -0.09 -0.03 0.40 -0.75 4.35 3.88 3h3mA1 LEU 30 HB2 0.01 0.04 0.16 -0.04 1.64 1.80 3h3mA1 LEU 30 HB3 0.05 0.07 0.20 -0.04 1.64 1.92 3h3mA1 LEU 30 HG 0.08 0.03 -0.21 -0.04 1.64 1.49 3h3mA1 LEU 30 HD13 -0.05 -0.02 0.10 -0.04 0.93 0.92 3h3mA1 LEU 30 HD23 0.14 0.02 -0.04 -0.04 0.89 0.98 3h3mA1 THR 31 H 0.05 0.66 -0.15 -0.55 8.28 8.29 3h3mA1 THR 31 HA 0.05 -0.01 0.40 -0.75 4.39 4.07 3h3mA1 THR 31 HB 0.07 -0.07 0.09 -0.04 4.32 4.38 3h3mA1 THR 31 HG23 0.25 0.02 0.06 -0.04 1.22 1.51 3h3mA1 SER 32 H -0.01 0.42 -0.34 -0.55 8.46 7.99 3h3mA1 SER 32 HA -0.00 0.02 0.57 -0.75 4.49 4.32 3h3mA1 SER 32 HB2 -0.01 0.15 0.16 -0.04 3.95 4.21 3h3mA1 SER 32 HB3 -0.01 -0.11 0.02 -0.04 3.93 3.79 3h3mA1 ARG 33 H -0.09 0.51 -0.05 -0.55 8.46 8.28 3h3mA1 ARG 33 HA -0.07 -0.04 0.46 -0.75 4.34 3.94 3h3mA1 ARG 33 HB2 -0.33 0.20 0.23 -0.04 1.90 1.96 3h3mA1 ARG 33 HB3 -0.60 -0.10 0.14 -0.04 1.80 1.19 3h3mA1 ARG 33 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.58 3h3mA1 ARG 33 HG3 -0.07 0.05 0.03 -0.04 1.67 1.64 3h3mA1 ARG 33 HD2 -0.08 -0.03 0.04 -0.04 3.22 3.11 3h3mA1 ARG 33 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3h3mA1 LEU 35 HA 0.03 -0.14 0.37 -0.75 4.35 3.86 3h3mA1 LEU 35 HB2 0.02 0.10 0.21 -0.04 1.64 1.93 3h3mA1 LEU 35 HB3 0.00 0.12 0.12 -0.04 1.64 1.84 3h3mA1 LEU 35 HG 0.01 -0.03 -0.16 -0.04 1.64 1.43 3h3mA1 LEU 35 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 3h3mA1 LEU 35 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3h3mA1 ALA 36 H -0.01 0.63 -0.57 -0.55 8.40 7.91 3h3mA1 ALA 36 HA -0.01 0.00 0.52 -0.75 4.34 4.09 3h3mA1 ALA 36 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3h3mA1 ALA 37 H 0.03 0.63 0.19 -0.55 8.40 8.70 3h3mA1 ALA 37 HA -0.08 0.03 0.59 -0.75 4.34 4.13 3h3mA1 ALA 37 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 3h3mA1 ALA 38 H 0.00 0.24 -0.20 -0.55 8.40 7.90 3h3mA1 ALA 38 HA -0.25 -0.05 0.43 -0.75 4.34 3.72 3h3mA1 ALA 38 HB3 0.16 0.06 0.11 -0.04 1.41 1.70 3h3mA1 ASN 39 H -0.03 0.70 -0.09 -0.55 8.53 8.57 3h3mA1 ASN 39 HA -0.01 0.02 0.52 -0.75 4.76 4.54 3h3mA1 ASN 39 HB2 -0.01 0.13 0.17 -0.04 2.88 3.13 3h3mA1 ASN 39 HB3 -0.04 0.17 0.14 -0.04 2.79 3.02 3h3mA1 ASN 39 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.93 3h3mA1 ASN 39 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 3h3mA1 ALA 40 H -0.17 0.30 -0.50 -0.55 8.40 7.49 3h3mA1 ALA 40 HA -0.12 0.10 0.58 -0.75 4.34 4.16 3h3mA1 ALA 40 HB3 -0.12 -0.02 0.11 -0.04 1.41 1.33 3h3mA1 SER 41 H -0.45 0.49 -0.52 -0.55 8.46 7.43 3h3mA1 SER 41 HA -1.89 0.05 0.29 -0.75 4.49 2.19 3h3mA1 SER 41 HB2 -0.25 0.13 -0.05 -0.04 3.95 3.74 3h3mA1 SER 41 HB3 -0.26 -0.11 0.22 -0.04 3.93 3.74 3h3mA1 ASN 42 H -0.65 0.74 -0.21 -0.55 8.53 7.86 3h3mA1 ASN 42 HA -0.38 0.13 0.72 -0.75 4.76 4.48 3h3mA1 ASN 42 HB2 -0.22 0.18 -0.02 -0.04 2.88 2.78 3h3mA1 ASN 42 HB3 -0.19 -0.07 0.17 -0.04 2.79 2.66 3h3mA1 ASN 42 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.92 3h3mA1 ASN 42 HD22 -0.10 0.09 0.02 -0.04 7.74 7.71 3h3mA1 TRP 43 H -0.56 0.43 -0.01 -0.55 7.97 7.29 3h3mA1 TRP 43 HA -0.00 0.09 0.32 -0.75 4.62 4.27 3h3mA1 TRP 43 HB2 -0.01 0.00 0.10 -0.04 3.23 3.28 3h3mA1 TRP 43 HB3 -0.01 0.02 0.05 -0.04 3.23 3.25 3h3mA1 TRP 43 HD1 -0.01 -0.02 0.07 -0.04 7.22 7.22 3h3mA1 TRP 43 HE1 -0.00 0.03 0.06 -0.04 10.20 10.24 3h3mA1 TRP 43 HE3 -0.00 -0.06 -0.08 -0.04 7.59 7.41 3h3mA1 TRP 43 HZ2 -0.00 0.06 0.03 -0.04 7.44 7.48 3h3mA1 TRP 43 HZ3 -0.00 -0.00 0.00 -0.04 7.13 7.09 3h3mA1 TRP 43 HH2 -0.00 0.12 -0.16 -0.04 7.19 7.10 3h3mA1 ASP 44 H 0.07 0.13 -0.14 -0.55 8.40 7.91 3h3mA1 ASP 44 HA 0.07 0.10 0.20 -0.75 4.63 4.25 3h3mA1 ASP 44 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 3h3mA1 ASP 44 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 3h3mA1 LEU 45 H -0.05 0.12 -0.31 -0.55 8.37 7.58 3h3mA1 LEU 45 HA -0.15 0.08 0.58 -0.75 4.35 4.11 3h3mA1 LEU 45 HB2 -0.10 -0.01 0.08 -0.04 1.64 1.57 3h3mA1 LEU 45 HB3 -0.08 0.13 0.11 -0.04 1.64 1.75 3h3mA1 LEU 45 HG -0.14 0.04 -0.14 -0.04 1.64 1.35 3h3mA1 LEU 45 HD13 -0.41 -0.02 0.04 -0.04 0.93 0.50 3h3mA1 LEU 45 HD23 -0.02 0.01 0.02 -0.04 0.89 0.85 3h3mA1 VAL 46 H 0.02 0.49 -0.16 -0.55 8.24 8.04 3h3mA1 VAL 46 HA 0.18 0.04 0.23 -0.75 4.13 3.83 3h3mA1 VAL 46 HB 0.19 0.15 0.15 -0.04 2.12 2.57 3h3mA1 VAL 46 HG13 0.11 0.00 -0.15 -0.04 0.97 0.89 3h3mA1 VAL 46 HG23 0.11 0.06 -0.11 -0.04 0.95 0.98 3h3mA1 LEU 47 H 0.07 0.50 -0.18 -0.55 8.37 8.21 3h3mA1 LEU 47 HA 0.03 0.02 0.39 -0.75 4.35 4.03 3h3mA1 LEU 47 HB2 0.04 0.04 0.08 -0.04 1.64 1.77 3h3mA1 LEU 47 HB3 0.02 -0.01 -0.12 -0.04 1.64 1.49 3h3mA1 LEU 47 HG 0.06 0.02 -0.01 -0.04 1.64 1.67 3h3mA1 LEU 47 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3h3mA1 LEU 47 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 3h3mA1 ASN 48 H -0.04 0.41 -0.24 -0.55 8.53 8.12 3h3mA1 ASN 48 HA -0.01 0.01 0.53 -0.75 4.76 4.52 3h3mA1 ASN 48 HB2 -0.06 0.02 0.17 -0.04 2.88 2.96 3h3mA1 ASN 48 HB3 -0.17 0.06 0.25 -0.04 2.79 2.90 3h3mA1 ASN 48 HD21 -0.07 -0.04 -0.07 -0.04 7.03 6.80 3h3mA1 ASN 48 HD22 -0.28 0.05 -0.12 -0.04 7.74 7.36 3h3mA1 HIS 49 H -0.07 0.73 -0.12 -0.55 8.41 8.40 3h3mA1 HIS 49 HA 0.03 -0.04 0.49 -0.75 4.63 4.36 3h3mA1 HIS 49 HB2 0.02 0.28 0.13 -0.04 3.26 3.65 3h3mA1 HIS 49 HB3 0.05 -0.04 0.01 -0.04 3.20 3.17 3h3mA1 HIS 49 HD2 0.01 -0.02 -0.15 -0.04 6.97 6.76 3h3mA1 HIS 49 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 3h3mA1 GLY 50 H 0.08 0.40 -0.32 -0.55 8.43 8.04 3h3mA1 GLY 50 HA2 0.04 -0.01 0.46 -0.51 4.01 3.99 3h3mA1 GLY 50 HA3 0.01 0.10 0.30 -0.51 4.01 3.91 3h3mA1 GLN 51 H 0.07 0.50 -0.41 -0.55 8.47 8.08 3h3mA1 GLN 51 HA 0.06 0.06 0.50 -0.75 4.36 4.22 3h3mA1 GLN 51 HB2 0.04 0.20 0.21 -0.04 2.15 2.56 3h3mA1 GLN 51 HB3 0.03 -0.05 0.03 -0.04 2.02 2.00 3h3mA1 GLU 52 H 0.09 0.27 -0.01 -0.55 8.60 8.41 3h3mA1 GLU 52 HA 0.05 0.02 0.48 -0.75 4.29 4.09 3h3mA1 GLU 52 HB2 0.09 0.01 0.18 -0.04 2.09 2.33 3h3mA1 GLU 52 HB3 0.11 0.13 0.11 -0.04 1.99 2.30 3h3mA1 GLU 52 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.28 3h3mA1 GLU 52 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 3h3mA1 TYR 53 H 0.21 0.44 -0.27 -0.55 8.29 8.11 3h3mA1 TYR 53 HA 0.01 -0.01 0.29 -0.75 4.56 4.09 3h3mA1 TYR 53 HB2 0.03 0.11 0.09 -0.04 3.06 3.25 3h3mA1 TYR 53 HB3 0.03 0.17 0.16 -0.04 2.98 3.30 3h3mA1 TYR 53 HD2 0.01 0.03 -0.13 -0.04 7.15 7.02 3h3mA1 TYR 53 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 3h3mA1 VAL 54 H 0.16 0.48 -0.29 -0.55 8.24 8.04 3h3mA1 VAL 54 HA 0.08 0.01 0.44 -0.75 4.13 3.91 3h3mA1 VAL 54 HB 0.07 0.16 0.17 -0.04 2.12 2.48 3h3mA1 VAL 54 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 3h3mA1 VAL 54 HG23 0.13 0.02 0.05 -0.04 0.95 1.11 3h3mA1 CYS 55 H 0.04 0.42 -0.12 -0.55 8.50 8.28 3h3mA1 CYS 55 HA -0.00 0.02 0.55 -0.75 4.58 4.39 3h3mA1 CYS 55 HB2 0.02 0.18 0.28 -0.04 2.97 3.40 3h3mA1 CYS 55 HB3 -0.01 -0.04 -0.05 -0.04 2.97 2.84 3h3mA1 LEU 56 H -0.04 0.54 -0.17 -0.55 8.37 8.15 3h3mA1 LEU 56 HA -0.08 -0.00 0.37 -0.75 4.35 3.88 3h3mA1 LEU 56 HB2 -0.09 0.18 0.09 -0.04 1.64 1.77 3h3mA1 LEU 56 HB3 -0.18 0.02 -0.02 -0.04 1.64 1.41 3h3mA1 LEU 56 HG -0.09 -0.01 -0.02 -0.04 1.64 1.48 3h3mA1 LEU 56 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 3h3mA1 LEU 56 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 3h3mA1 VAL 57 H -0.14 0.42 -0.14 -0.55 8.24 7.84 3h3mA1 VAL 57 HA -0.16 0.03 0.50 -0.75 4.13 3.74 3h3mA1 VAL 57 HB -0.08 0.07 0.18 -0.04 2.12 2.25 3h3mA1 VAL 57 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 3h3mA1 VAL 57 HG23 -0.36 0.03 0.03 -0.04 0.95 0.61 3h3mA1 GLU 58 H -0.05 0.53 -0.15 -0.55 8.60 8.39 3h3mA1 GLU 58 HA -0.03 0.03 0.43 -0.75 4.29 3.96 3h3mA1 GLU 58 HB2 -0.02 0.15 0.21 -0.04 2.09 2.39 3h3mA1 GLU 58 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.92 3h3mA1 ARG 59 H -0.06 0.47 -0.19 -0.55 8.46 8.12 3h3mA1 ARG 59 HA -0.04 0.02 0.30 -0.75 4.34 3.87 3h3mA1 ARG 59 HB2 -0.05 0.14 0.15 -0.04 1.90 2.10 3h3mA1 ARG 59 HB3 -0.07 0.02 0.04 -0.04 1.80 1.75 3h3mA1 LEU 60 H -0.12 0.57 -0.13 -0.55 8.37 8.15 3h3mA1 LEU 60 HA -0.17 -0.06 0.50 -0.75 4.35 3.87 3h3mA1 LEU 60 HB2 -0.20 0.19 0.21 -0.04 1.64 1.80 3h3mA1 LEU 60 HB3 -0.15 0.14 0.03 -0.04 1.64 1.62 3h3mA1 LEU 60 HG -0.55 -0.07 -0.02 -0.04 1.64 0.96 3h3mA1 LEU 60 HD13 -0.29 -0.01 -0.05 -0.04 0.93 0.53 3h3mA1 LEU 60 HD23 -0.33 -0.01 0.02 -0.04 0.89 0.52 3h3mA1 ARG 61 H -0.07 0.41 -0.39 -0.55 8.46 7.86 3h3mA1 ARG 61 HA -0.04 0.03 0.41 -0.75 4.34 3.98 3h3mA1 ARG 61 HB2 -0.04 0.12 0.24 -0.04 1.90 2.18 3h3mA1 ARG 61 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.76 3h3mA1 ARG 61 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.63 3h3mA1 ARG 61 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.61 3h3mA1 ARG 61 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 3h3mA1 ARG 61 HD3 -0.03 0.10 -0.07 -0.04 3.22 3.17 3h3mA1 GLU 62 H -0.04 0.29 -0.26 -0.55 8.60 8.04 3h3mA1 GLU 62 HA -0.02 0.06 0.55 -0.75 4.29 4.13 3h3mA1 GLU 62 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 3h3mA1 GLU 62 HB3 -0.02 -0.08 0.08 -0.04 1.99 1.93 3h3mA1 GLU 62 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 3h3mA1 GLU 62 HG3 -0.03 0.20 0.13 -0.04 2.34 2.59 3h3mA1 LEU 63 H -0.04 0.29 -0.03 -0.55 8.37 8.04 3h3mA1 LEU 63 HA -0.02 0.03 0.56 -0.75 4.35 4.16 3h3mA1 LEU 63 HB2 -0.06 0.09 0.16 -0.04 1.64 1.80 3h3mA1 LEU 63 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 3h3mA1 GLU 64 H -0.03 0.32 -0.22 -0.55 8.60 8.12 3h3mA1 GLU 64 HA 0.01 0.17 0.73 -0.75 4.29 4.44 3h3mA1 GLU 64 HB2 -0.03 0.17 0.06 -0.04 2.09 2.26 3h3mA1 GLU 64 HB3 0.02 -0.09 -0.03 -0.04 1.99 1.85 3h3mA1 GLU 64 HG2 -0.01 -0.03 -0.23 -0.04 2.34 2.03 3h3mA1 GLU 64 HG3 -0.04 -0.06 -0.03 -0.04 2.34 2.18 3h3mA1 PRO 65 HA 0.03 0.05 0.38 -0.51 4.44 4.38 3h3mA1 PRO 65 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 3h3mA1 PRO 65 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 3h3mA1 PRO 65 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 3h3mA1 PRO 65 HG3 0.02 0.01 0.04 -0.04 2.03 2.05 3h3mA1 PRO 65 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 3h3mA1 PRO 65 HD3 0.01 0.17 0.43 -0.04 3.65 4.21 3h3mA1 GLY 66 H 0.03 0.00 0.09 -0.55 8.43 8.00 3h3mA1 GLY 66 HA2 0.02 -0.11 0.13 -0.51 4.01 3.54 3h3mA1 GLY 66 HA3 0.01 0.06 0.50 -0.51 4.01 4.07 3h3mA1 GLU 67 H 0.01 0.00 0.15 -0.55 8.60 8.22 3h3mA1 GLU 67 HA 0.01 0.04 0.36 -0.75 4.29 3.94 3h3mA1 GLU 67 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 3h3mA1 GLU 67 HB3 0.01 -0.01 0.18 -0.04 1.99 2.13 3h3mA1 GLU 67 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 3h3mA1 GLU 67 HG3 0.01 -0.00 0.09 -0.04 2.34 2.39 3h3mA1 PRO 68 HA 0.02 0.05 0.32 -0.51 4.44 4.32 3h3mA1 PRO 68 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 3h3mA1 PRO 68 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 3h3mA1 PRO 68 HG2 0.01 0.05 0.05 -0.04 2.03 2.09 3h3mA1 PRO 68 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 3h3mA1 PRO 68 HD2 0.01 0.11 0.08 -0.04 3.68 3.84 3h3mA1 PRO 68 HD3 0.01 0.09 0.21 -0.04 3.65 3.92 3h3mA1 LEU 69 H 0.01 0.14 0.18 -0.55 8.37 8.16 3h3mA1 LEU 69 HA 0.02 0.26 0.79 -0.75 4.35 4.66 3h3mA1 LEU 69 HB2 0.02 0.00 -0.02 -0.04 1.64 1.60 3h3mA1 LEU 69 HB3 0.02 -0.17 -0.19 -0.04 1.64 1.26 3h3mA1 ASP 70 H 0.01 0.17 0.08 -0.55 8.40 8.11 3h3mA1 ASP 70 HA 0.00 0.20 -0.00 -0.75 4.63 4.08 3h3mA1 GLU 71 H 0.00 0.25 -0.18 -0.55 8.60 8.13 3h3mA1 GLU 71 HA -0.01 0.05 0.40 -0.75 4.29 3.98 3h3mA1 GLU 71 HB2 -0.01 0.03 0.01 -0.04 2.09 2.08 3h3mA1 GLU 71 HB3 -0.01 0.17 0.44 -0.04 1.99 2.56 3h3mA1 ALA 72 H -0.00 0.56 -0.32 -0.55 8.40 8.09 3h3mA1 ALA 72 HA -0.01 0.14 0.64 -0.75 4.34 4.35 3h3mA1 ALA 72 HB3 -0.00 0.02 0.07 -0.04 1.41 1.47 3h3mA1 ALA 73 H 0.00 0.02 -0.15 -0.55 8.40 7.73 3h3mA1 ALA 73 HA 0.01 0.23 0.48 -0.75 4.34 4.31 3h3mA1 ALA 73 HB3 0.02 -0.03 0.10 -0.04 1.41 1.45 3h3mA1 ARG 74 H 0.00 -0.06 -0.73 -0.55 8.46 7.12 3h3mA1 ARG 74 HA 0.01 0.14 0.58 -0.75 4.34 4.32 3h3mA1 ARG 74 HB2 0.00 -0.26 0.02 -0.04 1.90 1.62 3h3mA1 ARG 74 HB3 -0.01 0.11 0.02 -0.04 1.80 1.88 3h3mA1 ARG 74 HG2 0.03 0.04 -0.02 -0.04 1.67 1.68 3h3mA1 ARG 74 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.61 3h3mA1 ARG 74 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.21 3h3mA1 ARG 74 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 3h3mA1 GLY 75 H -0.02 0.33 -0.10 -0.55 8.43 8.10 3h3mA1 GLY 75 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 3h3mA1 GLY 75 HA3 -0.05 0.11 0.25 -0.51 4.01 3.81 3h3mA1 LYS 77 HA -0.16 -0.08 0.32 -0.75 4.32 3.64 3h3mA1 LYS 77 HB2 -0.12 -0.00 0.13 -0.04 1.87 1.85 3h3mA1 LYS 77 HB3 -0.07 0.10 0.20 -0.04 1.79 1.97 3h3mA1 LYS 77 HG2 -0.34 -0.01 -0.24 -0.04 1.46 0.84 3h3mA1 LYS 77 HG3 -1.08 -0.05 -0.03 -0.04 1.46 0.26 3h3mA1 LYS 77 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.57 3h3mA1 LYS 77 HD3 -0.05 0.01 0.01 -0.04 1.68 1.60 3h3mA1 LYS 77 HE2 -0.19 -0.02 -0.06 -0.04 2.99 2.68 3h3mA1 LYS 77 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 3h3mA1 PHE 78 H 0.11 0.73 -0.30 -0.55 8.34 8.32 3h3mA1 PHE 78 HA -0.10 -0.03 0.37 -0.75 4.62 4.11 3h3mA1 PHE 78 HB2 -0.06 0.07 0.05 -0.04 3.15 3.16 3h3mA1 PHE 78 HB3 -0.05 0.09 0.07 -0.04 3.06 3.13 3h3mA1 PHE 78 HD2 -0.03 0.02 -0.23 -0.04 7.28 7.00 3h3mA1 PHE 78 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 3h3mA1 PHE 78 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 3h3mA1 ASP 79 H 0.16 0.52 0.18 -0.55 8.40 8.72 3h3mA1 ASP 79 HA 0.15 0.02 0.50 -0.75 4.63 4.55 3h3mA1 ASP 79 HB2 0.05 0.03 0.07 -0.04 2.71 2.82 3h3mA1 ASP 79 HB3 0.04 -0.03 -0.09 -0.04 2.70 2.58 3h3mA1 LEU 80 H -0.01 0.18 -0.11 -0.55 8.37 7.88 3h3mA1 LEU 80 HA 0.00 0.01 0.45 -0.75 4.35 4.06 3h3mA1 LEU 80 HB2 -0.10 0.15 0.17 -0.04 1.64 1.81 3h3mA1 LEU 80 HB3 0.03 0.01 -0.04 -0.04 1.64 1.59 3h3mA1 LEU 80 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3h3mA1 LEU 80 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 3h3mA1 LEU 80 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 3h3mA1 LEU 81 H -0.16 0.73 -0.12 -0.55 8.37 8.27 3h3mA1 LEU 81 HA -0.06 -0.01 0.44 -0.75 4.35 3.96 3h3mA1 LEU 81 HB2 -0.29 0.17 0.16 -0.04 1.64 1.63 3h3mA1 LEU 81 HB3 -0.19 -0.05 -0.00 -0.04 1.64 1.35 3h3mA1 LEU 81 HG -0.41 0.14 -0.05 -0.04 1.64 1.27 3h3mA1 LEU 81 HD13 -0.20 -0.01 -0.05 -0.04 0.93 0.62 3h3mA1 LEU 81 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.75 3h3mA1 VAL 82 H -0.15 0.62 0.02 -0.55 8.24 8.18 3h3mA1 VAL 82 HA -0.10 -0.03 0.42 -0.75 4.13 3.67 3h3mA1 VAL 82 HB 0.01 0.13 0.25 -0.04 2.12 2.46 3h3mA1 VAL 82 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 3h3mA1 VAL 82 HG23 -0.12 0.01 0.07 -0.04 0.95 0.88 3h3mA1 ARG 83 H -0.01 0.62 -0.24 -0.55 8.46 8.27 3h3mA1 ARG 83 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 3h3mA1 ARG 83 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 3h3mA1 ARG 83 HB3 0.01 0.16 0.19 -0.04 1.80 2.12 3h3mA1 ARG 83 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.58 3h3mA1 ARG 83 HG3 0.02 0.02 -0.23 -0.04 1.67 1.44 3h3mA1 ARG 83 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 3h3mA1 ARG 83 HD3 0.01 -0.06 0.07 -0.04 3.22 3.21 3h3mA1 ILE 84 H 0.00 0.62 0.05 -0.55 8.25 8.37 3h3mA1 ILE 84 HA 0.05 0.04 0.48 -0.75 4.18 4.00 3h3mA1 ILE 84 HB 0.03 0.05 0.20 -0.04 1.89 2.13 3h3mA1 ILE 84 HG12 0.06 -0.05 -0.20 -0.04 1.49 1.26 3h3mA1 ILE 84 HG13 0.04 0.18 0.08 -0.04 1.21 1.47 3h3mA1 ILE 84 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.82 3h3mA1 ILE 84 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.85 3h3mA1 LEU 85 H -0.01 0.77 0.03 -0.55 8.37 8.62 3h3mA1 LEU 85 HA 0.02 0.00 0.54 -0.75 4.35 4.17 3h3mA1 LEU 85 HB2 -0.03 0.11 0.15 -0.04 1.64 1.83 3h3mA1 LEU 85 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 3h3mA1 LEU 85 HG -0.03 0.11 0.05 -0.04 1.64 1.73 3h3mA1 LEU 85 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3h3mA1 LEU 85 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 3h3mA1 GLU 86 H 0.00 0.71 -0.06 -0.55 8.60 8.71 3h3mA1 GLU 86 HA 0.01 -0.03 0.46 -0.75 4.29 3.97 3h3mA1 GLU 86 HB2 0.01 0.12 0.19 -0.04 2.09 2.37 3h3mA1 GLU 86 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 3h3mA1 GLU 86 HG2 0.01 -0.08 0.06 -0.04 2.34 2.29 3h3mA1 GLU 86 HG3 0.00 0.20 0.11 -0.04 2.34 2.61 3h3mA1 ASN 87 H 0.02 0.56 -0.23 -0.55 8.53 8.33 3h3mA1 ASN 87 HA 0.02 0.00 0.56 -0.75 4.76 4.59 3h3mA1 ASN 87 HB2 0.04 0.09 0.22 -0.04 2.88 3.18 3h3mA1 ASN 87 HB3 0.03 0.12 -0.03 -0.04 2.79 2.86 3h3mA1 ASN 87 HD21 0.01 -0.09 -0.05 -0.04 7.03 6.86 3h3mA1 ASN 87 HD22 0.03 -0.04 -0.11 -0.04 7.74 7.57 3h3mA1 ASP 88 H 0.03 0.54 -0.10 -0.55 8.40 8.32 3h3mA1 ASP 88 HA 0.01 0.01 0.44 -0.75 4.63 4.34 3h3mA1 ASP 88 HB2 0.03 0.14 0.29 -0.04 2.71 3.13 3h3mA1 ASP 88 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 3h3mA1 ALA 89 H 0.02 0.65 -0.08 -0.55 8.40 8.43 3h3mA1 ALA 89 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 3h3mA1 ALA 89 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 3h3mA1 ALA 90 H 0.02 0.52 -0.26 -0.55 8.40 8.13 3h3mA1 ALA 90 HA 0.03 -0.02 0.32 -0.75 4.34 3.91 3h3mA1 ALA 90 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3h3mA1 VAL 91 H 0.03 0.60 -0.08 -0.55 8.24 8.24 3h3mA1 VAL 91 HA 0.10 0.00 0.50 -0.75 4.13 3.97 3h3mA1 VAL 91 HB 0.03 0.14 0.22 -0.04 2.12 2.47 3h3mA1 VAL 91 HG13 0.10 -0.04 -0.09 -0.04 0.97 0.90 3h3mA1 VAL 91 HG23 0.05 0.02 0.13 -0.04 0.95 1.11 3h3mA1 ARG 92 H 0.02 0.52 -0.08 -0.55 8.46 8.37 3h3mA1 ARG 92 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 3h3mA1 ARG 92 HB2 -0.00 0.10 0.19 -0.04 1.90 2.15 3h3mA1 ARG 92 HB3 0.00 0.21 0.17 -0.04 1.80 2.14 3h3mA1 ARG 92 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.56 3h3mA1 ARG 92 HG3 -0.03 -0.08 0.09 -0.04 1.67 1.61 3h3mA1 ARG 92 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 3h3mA1 ARG 92 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 3h3mA1 ASP 93 H 0.02 0.50 -0.27 -0.55 8.40 8.11 3h3mA1 ASP 93 HA 0.01 -0.02 0.38 -0.75 4.63 4.24 3h3mA1 ASP 93 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 3h3mA1 ASP 93 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69 3h3mA1 LEU 94 H 0.07 0.33 -0.40 -0.55 8.37 7.82 3h3mA1 LEU 94 HA 0.09 0.11 0.86 -0.75 4.35 4.66 3h3mA1 LEU 94 HB2 0.19 0.05 0.15 -0.04 1.64 1.99 3h3mA1 LEU 94 HB3 0.23 0.01 -0.02 -0.04 1.64 1.82 3h3mA1 LEU 94 HG 0.07 0.12 -0.04 -0.04 1.64 1.76 3h3mA1 LEU 94 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 3h3mA1 LEU 94 HD23 0.07 -0.00 0.03 -0.04 0.89 0.95 3h3mA1 ALA 95 H 0.05 0.39 0.04 -0.55 8.40 8.33 3h3mA1 ALA 95 HA -0.30 0.07 0.39 -0.75 4.34 3.74 3h3mA1 ALA 95 HB3 -0.31 -0.01 0.10 -0.04 1.41 1.15 3h3mA1 LEU 96 H -0.07 0.67 0.16 -0.55 8.37 8.59 3h3mA1 LEU 96 HA -0.14 -0.04 0.25 -0.75 4.35 3.67 3h3mA1 LEU 96 HB2 -0.04 0.19 0.15 -0.04 1.64 1.89 3h3mA1 LEU 96 HB3 -0.06 -0.07 0.07 -0.04 1.64 1.54 3h3mA1 LEU 96 HG -0.06 0.08 0.17 -0.04 1.64 1.79 3h3mA1 LEU 96 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3h3mA1 LEU 96 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.71 3h3mA1 PRO 97 HA -0.03 0.04 0.52 -0.51 4.44 4.46 3h3mA1 PRO 97 HB2 0.01 0.08 0.00 -0.04 2.28 2.33 3h3mA1 PRO 97 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 3h3mA1 PRO 97 HG2 0.01 0.23 0.03 -0.04 2.03 2.26 3h3mA1 PRO 97 HG3 -0.01 -0.03 0.02 -0.04 2.03 1.98 3h3mA1 PRO 97 HD2 -0.00 0.25 -0.62 -0.04 3.68 3.26 3h3mA1 PRO 97 HD3 -0.02 0.10 -0.05 -0.04 3.65 3.64 3h3mA1 GLN 98 H -0.04 0.32 -0.28 -0.55 8.47 7.93 3h3mA1 GLN 98 HA -0.01 0.02 0.50 -0.75 4.36 4.11 3h3mA1 GLN 98 HB2 -0.11 0.17 0.16 -0.04 2.15 2.33 3h3mA1 GLN 98 HB3 0.00 -0.07 0.04 -0.04 2.02 1.95 3h3mA1 GLN 98 HG2 0.07 -0.06 0.05 -0.04 2.40 2.42 3h3mA1 GLN 98 HG3 0.07 0.09 0.10 -0.04 2.39 2.60 3h3mA1 GLN 98 HE21 0.45 -0.04 0.02 -0.04 6.97 7.36 3h3mA1 GLN 98 HE22 0.24 0.34 0.13 -0.04 7.69 8.36 3h3mA1 LEU 99 H -0.16 0.49 -0.05 -0.55 8.37 8.10 3h3mA1 LEU 99 HA -0.14 0.02 0.50 -0.75 4.35 3.97 3h3mA1 LEU 99 HB2 -0.24 0.03 0.08 -0.04 1.64 1.47 3h3mA1 LEU 99 HB3 -0.13 0.04 0.18 -0.04 1.64 1.68 3h3mA1 LEU 99 HG -0.10 0.00 -0.12 -0.04 1.64 1.39 3h3mA1 LEU 99 HD13 -0.11 -0.02 0.02 -0.04 0.93 0.78 3h3mA1 LEU 99 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 3h3mA1 ALA 100 H -0.07 0.73 0.04 -0.55 8.40 8.55 3h3mA1 ALA 100 HA -0.04 -0.02 0.37 -0.75 4.34 3.89 3h3mA1 ALA 100 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3h3mA1 ARG 101 H -0.03 0.53 -0.15 -0.55 8.46 8.26 3h3mA1 ARG 101 HA -0.01 -0.01 0.44 -0.75 4.34 4.00 3h3mA1 ARG 101 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.98 3h3mA1 ARG 101 HB3 -0.02 0.13 0.21 -0.04 1.80 2.09 3h3mA1 ARG 101 HG2 0.00 -0.03 0.00 -0.04 1.67 1.60 3h3mA1 ARG 101 HG3 -0.00 0.01 -0.22 -0.04 1.67 1.42 3h3mA1 ARG 101 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 3h3mA1 ARG 101 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 3h3mA1 LEU 102 H -0.03 0.55 -0.12 -0.55 8.37 8.22 3h3mA1 LEU 102 HA -0.01 -0.00 0.36 -0.75 4.35 3.94 3h3mA1 LEU 102 HB2 -0.04 0.06 0.14 -0.04 1.64 1.76 3h3mA1 LEU 102 HB3 -0.02 -0.09 0.08 -0.04 1.64 1.57 3h3mA1 LEU 102 HG -0.02 0.39 0.20 -0.04 1.64 2.17 3h3mA1 LEU 102 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.82 3h3mA1 LEU 102 HD23 0.01 -0.03 0.01 -0.04 0.89 0.83 3h3mA1 SER 103 H -0.04 0.66 -0.10 -0.55 8.46 8.44 3h3mA1 SER 103 HA -0.03 -0.04 0.53 -0.75 4.49 4.20 3h3mA1 SER 103 HB2 -0.03 0.11 0.14 -0.04 3.95 4.13 3h3mA1 SER 103 HB3 -0.03 -0.07 0.00 -0.04 3.93 3.79 3h3mA1 ASP 104 H -0.02 0.58 -0.07 -0.55 8.40 8.34 3h3mA1 ASP 104 HA -0.01 -0.04 0.36 -0.75 4.63 4.18 3h3mA1 ASP 104 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 3h3mA1 ASP 104 HB3 -0.01 0.22 0.15 -0.04 2.70 3.01 3h3mA1 LEU 105 H -0.01 0.21 -0.55 -0.55 8.37 7.47 3h3mA1 LEU 105 HA -0.01 0.00 0.41 -0.75 4.35 4.00 3h3mA1 LEU 105 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 3h3mA1 LEU 105 HB3 -0.00 -0.10 0.03 -0.04 1.64 1.52 3h3mA1 LEU 105 HG -0.01 0.06 0.07 -0.04 1.64 1.73 3h3mA1 LEU 105 HD13 0.00 -0.04 -0.00 -0.04 0.93 0.85 3h3mA1 LEU 105 HD23 -0.01 -0.06 -0.07 -0.04 0.89 0.71 3h3mA1 LEU 106 H -0.01 0.28 -0.01 -0.55 8.37 8.08 3h3mA1 LEU 106 HA -0.01 0.03 0.26 -0.75 4.35 3.88 3h3mA1 LEU 106 HB2 -0.01 0.12 0.14 -0.04 1.64 1.84 3h3mA1 LEU 106 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 3h3mA1 LEU 106 HG -0.01 -0.04 0.03 -0.04 1.64 1.58 3h3mA1 LEU 106 HD13 -0.01 0.04 0.05 -0.04 0.93 0.97 3h3mA1 LEU 106 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84