============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 46 1.040 15.624 -4.175 6.083 -99.200 -91.000 TRP6 46 1.020 14.408 -3.020 7.754 -99.200 -91.000 TRP 54 1.040 13.069 2.947 1.307 -99.200 -91.000 TRP6 54 1.020 14.856 3.327 2.852 -99.200 -91.000 TRP 60 1.040 18.966 4.786 -2.691 -99.200 -91.000 TRP6 60 1.020 17.141 4.249 -1.249 -99.200 -91.000 TYR 75 0.840 11.805 -2.719 -11.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1mD1 GLU 17 HA -0.00 -0.01 0.14 -0.75 4.29 3.66 3a1mD1 GLU 17 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 3a1mD1 GLU 17 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 3a1mD1 GLU 17 HG2 -0.00 -0.02 0.16 -0.04 2.34 2.43 3a1mD1 GLU 17 HG3 -0.00 0.01 0.10 -0.04 2.34 2.41 3a1mD1 GLY 18 H -0.00 0.27 0.02 -0.55 8.43 8.17 3a1mD1 GLY 18 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 3a1mD1 GLY 18 HA3 -0.00 0.12 0.60 -0.51 4.01 4.22 3a1mD1 ASN 19 H -0.00 0.16 -0.46 -0.55 8.53 7.69 3a1mD1 ASN 19 HA -0.00 0.08 0.38 -0.75 4.76 4.47 3a1mD1 ASN 19 HB2 -0.00 0.02 -0.03 -0.04 2.88 2.83 3a1mD1 ASN 19 HB3 -0.00 -0.02 0.08 -0.04 2.79 2.81 3a1mD1 ASN 19 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 3a1mD1 ASN 19 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 3a1mD1 GLY 20 H -0.00 0.08 0.14 -0.55 8.43 8.10 3a1mD1 GLY 20 HA2 -0.00 0.10 0.62 -0.51 4.01 4.22 3a1mD1 GLY 20 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 3a1mD1 THR 21 H -0.00 0.11 0.15 -0.55 8.28 7.99 3a1mD1 THR 21 HA -0.00 0.03 0.59 -0.75 4.39 4.26 3a1mD1 THR 21 HB -0.00 -0.03 0.09 -0.04 4.32 4.34 3a1mD1 THR 21 HG23 -0.00 -0.01 -0.25 -0.04 1.22 0.92 3a1mD1 ILE 22 H -0.00 0.16 0.14 -0.55 8.25 7.99 3a1mD1 ILE 22 HA -0.00 0.14 0.78 -0.75 4.18 4.35 3a1mD1 ILE 22 HB -0.00 -0.03 0.16 -0.04 1.89 1.98 3a1mD1 ILE 22 HG12 -0.00 0.02 -0.02 -0.04 1.49 1.44 3a1mD1 ILE 22 HG13 -0.00 0.10 -0.11 -0.04 1.21 1.15 3a1mD1 ILE 22 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 3a1mD1 ILE 22 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 3a1mD1 LEU 23 H -0.00 0.25 0.08 -0.55 8.37 8.16 3a1mD1 LEU 23 HA -0.00 0.16 0.86 -0.75 4.35 4.61 3a1mD1 LEU 23 HB2 -0.00 0.01 -0.12 -0.04 1.64 1.48 3a1mD1 LEU 23 HB3 -0.00 0.00 0.07 -0.04 1.64 1.67 3a1mD1 LEU 23 HG -0.00 -0.02 -0.34 -0.04 1.64 1.24 3a1mD1 LEU 23 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 3a1mD1 LEU 23 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 3a1mD1 VAL 24 H -0.00 0.22 0.10 -0.55 8.24 8.02 3a1mD1 VAL 24 HA -0.00 0.16 0.89 -0.75 4.13 4.42 3a1mD1 VAL 24 HB -0.00 0.01 0.10 -0.04 2.12 2.19 3a1mD1 VAL 24 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.71 3a1mD1 VAL 24 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.78 3a1mD1 LYS 25 H -0.00 0.18 0.02 -0.55 8.42 8.07 3a1mD1 LYS 25 HA -0.00 0.11 0.32 -0.75 4.32 3.99 3a1mD1 LYS 25 HB2 -0.00 -0.01 0.22 -0.04 1.87 2.04 3a1mD1 LYS 25 HB3 -0.00 0.01 0.18 -0.04 1.79 1.94 3a1mD1 LYS 25 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 3a1mD1 LYS 25 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 3a1mD1 LYS 25 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 3a1mD1 LYS 25 HD3 -0.00 -0.01 -0.20 -0.04 1.68 1.43 3a1mD1 LYS 25 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.92 3a1mD1 LYS 25 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3a1mD1 GLY 26 H 0.00 0.63 0.04 -0.55 8.43 8.55 3a1mD1 GLY 26 HA2 0.00 -0.01 0.25 -0.51 4.01 3.75 3a1mD1 GLY 26 HA3 0.00 0.08 0.65 -0.51 4.01 4.24 3a1mD1 ASN 27 H 0.00 0.08 0.10 -0.55 8.53 8.17 3a1mD1 ASN 27 HA 0.00 0.11 0.47 -0.75 4.76 4.59 3a1mD1 ASN 27 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 3a1mD1 ASN 27 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 3a1mD1 ASN 27 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 3a1mD1 ASN 27 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 3a1mD1 VAL 28 H 0.00 0.26 0.18 -0.55 8.24 8.13 3a1mD1 VAL 28 HA -0.00 0.14 0.43 -0.75 4.13 3.95 3a1mD1 VAL 28 HB -0.00 0.08 -0.01 -0.04 2.12 2.14 3a1mD1 VAL 28 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 3a1mD1 VAL 28 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.84 3a1mD1 THR 29 H -0.00 0.24 0.04 -0.55 8.28 8.01 3a1mD1 THR 29 HA -0.00 0.20 0.90 -0.75 4.39 4.73 3a1mD1 THR 29 HB -0.00 -0.00 0.08 -0.04 4.32 4.36 3a1mD1 THR 29 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.04 3a1mD1 ILE 30 H -0.00 0.26 0.10 -0.55 8.25 8.06 3a1mD1 ILE 30 HA -0.00 0.16 0.85 -0.75 4.18 4.44 3a1mD1 ILE 30 HB -0.00 0.00 0.01 -0.04 1.89 1.85 3a1mD1 ILE 30 HG12 -0.00 0.09 -0.19 -0.04 1.49 1.34 3a1mD1 ILE 30 HG13 -0.00 -0.16 -0.50 -0.04 1.21 0.51 3a1mD1 ILE 30 HG23 -0.00 -0.00 -0.22 -0.04 0.93 0.66 3a1mD1 ILE 30 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 3a1mD1 ILE 31 H -0.00 0.27 0.13 -0.55 8.25 8.09 3a1mD1 ILE 31 HA -0.00 0.20 0.91 -0.75 4.18 4.52 3a1mD1 ILE 31 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 3a1mD1 ILE 31 HG12 -0.00 0.06 -0.08 -0.04 1.49 1.43 3a1mD1 ILE 31 HG13 -0.00 -0.09 -0.49 -0.04 1.21 0.59 3a1mD1 ILE 31 HG23 -0.00 0.00 -0.21 -0.04 0.93 0.68 3a1mD1 ILE 31 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.77 3a1mD1 VAL 32 H -0.01 0.27 0.06 -0.55 8.24 8.02 3a1mD1 VAL 32 HA -0.01 0.13 0.83 -0.75 4.13 4.33 3a1mD1 VAL 32 HB -0.01 0.04 0.06 -0.04 2.12 2.17 3a1mD1 VAL 32 HG13 -0.01 -0.00 -0.30 -0.04 0.97 0.61 3a1mD1 VAL 32 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.73 3a1mD1 GLU 33 H -0.01 0.14 0.06 -0.55 8.60 8.25 3a1mD1 GLU 33 HA -0.01 0.15 0.67 -0.75 4.29 4.35 3a1mD1 GLU 33 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3a1mD1 GLU 33 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 3a1mD1 GLU 33 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 3a1mD1 GLU 33 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.20 3a1mD1 GLY 34 H -0.01 -0.01 -0.20 -0.55 8.43 7.67 3a1mD1 GLY 34 HA2 -0.01 0.21 0.80 -0.51 4.01 4.50 3a1mD1 GLY 34 HA3 -0.01 -0.05 0.37 -0.51 4.01 3.80 3a1mD1 ASN 35 H -0.01 0.09 0.12 -0.55 8.53 8.19 3a1mD1 ASN 35 HA -0.02 0.21 0.69 -0.75 4.76 4.89 3a1mD1 ASN 35 HB2 -0.01 -0.02 -0.01 -0.04 2.88 2.79 3a1mD1 ASN 35 HB3 -0.02 0.02 0.01 -0.04 2.79 2.76 3a1mD1 ASN 35 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 3a1mD1 ASN 35 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.69 3a1mD1 ALA 36 H -0.02 0.25 0.12 -0.55 8.40 8.20 3a1mD1 ALA 36 HA -0.02 0.16 0.82 -0.75 4.34 4.55 3a1mD1 ALA 36 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 3a1mD1 ASP 37 H -0.02 0.26 0.06 -0.55 8.40 8.16 3a1mD1 ASP 37 HA -0.03 0.00 0.91 -0.75 4.63 4.75 3a1mD1 ASP 37 HB2 -0.02 0.00 -0.10 -0.04 2.71 2.55 3a1mD1 ASP 37 HB3 -0.02 0.00 0.11 -0.04 2.70 2.75 3a1mD1 ILE 38 H -0.03 0.27 0.09 -0.55 8.25 8.03 3a1mD1 ILE 38 HA -0.02 0.20 0.95 -0.75 4.18 4.56 3a1mD1 ILE 38 HB -0.03 0.01 0.03 -0.04 1.89 1.87 3a1mD1 ILE 38 HG12 -0.02 0.09 -0.31 -0.04 1.49 1.21 3a1mD1 ILE 38 HG13 -0.02 -0.07 -0.31 -0.04 1.21 0.77 3a1mD1 ILE 38 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.72 3a1mD1 ILE 38 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 3a1mD1 THR 39 H -0.01 0.28 0.15 -0.55 8.28 8.15 3a1mD1 THR 39 HA -0.01 0.19 0.81 -0.75 4.39 4.63 3a1mD1 THR 39 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 3a1mD1 THR 39 HG23 -0.00 -0.00 -0.25 -0.04 1.22 0.92 3a1mD1 VAL 40 H -0.00 0.31 0.05 -0.55 8.24 8.05 3a1mD1 VAL 40 HA -0.00 0.11 0.81 -0.75 4.13 4.30 3a1mD1 VAL 40 HB 0.00 0.05 0.01 -0.04 2.12 2.14 3a1mD1 VAL 40 HG13 0.00 0.00 -0.33 -0.04 0.97 0.60 3a1mD1 VAL 40 HG23 -0.00 -0.01 -0.22 -0.04 0.95 0.68 3a1mD1 LYS 41 H -0.00 0.14 0.10 -0.55 8.42 8.10 3a1mD1 LYS 41 HA 0.00 0.15 0.64 -0.75 4.32 4.36 3a1mD1 LYS 41 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 3a1mD1 LYS 41 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 3a1mD1 LYS 41 HG2 -0.00 0.02 -0.06 -0.04 1.46 1.38 3a1mD1 LYS 41 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.37 3a1mD1 LYS 41 HD2 -0.00 0.00 0.00 -0.04 1.69 1.66 3a1mD1 LYS 41 HD3 -0.00 0.01 0.00 -0.04 1.68 1.66 3a1mD1 LYS 41 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 3a1mD1 LYS 41 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3a1mD1 GLY 42 H 0.00 -0.04 -0.13 -0.55 8.43 7.71 3a1mD1 GLY 42 HA2 0.00 0.20 0.77 -0.51 4.01 4.47 3a1mD1 GLY 42 HA3 0.00 -0.04 0.38 -0.51 4.01 3.84 3a1mD1 ASP 43 H -0.00 0.11 0.12 -0.55 8.40 8.08 3a1mD1 ASP 43 HA 0.00 0.23 0.85 -0.75 4.63 4.96 3a1mD1 ASP 43 HB2 -0.00 -0.02 -0.00 -0.04 2.71 2.64 3a1mD1 ASP 43 HB3 -0.00 0.05 -0.05 -0.04 2.70 2.66 3a1mD1 ALA 44 H 0.00 0.23 0.14 -0.55 8.40 8.24 3a1mD1 ALA 44 HA 0.00 0.18 0.90 -0.75 4.34 4.67 3a1mD1 ALA 44 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 3a1mD1 THR 45 H -0.00 0.30 0.12 -0.55 8.28 8.16 3a1mD1 THR 45 HA -0.01 0.15 0.82 -0.75 4.39 4.60 3a1mD1 THR 45 HB -0.01 -0.01 0.06 -0.04 4.32 4.33 3a1mD1 THR 45 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 3a1mD1 THR 46 H -0.01 0.23 0.11 -0.55 8.28 8.07 3a1mD1 THR 46 HA -0.00 0.22 0.93 -0.75 4.39 4.79 3a1mD1 THR 46 HB 0.00 0.00 0.01 -0.04 4.32 4.30 3a1mD1 THR 46 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 3a1mD1 LEU 47 H -0.00 0.29 0.12 -0.55 8.37 8.23 3a1mD1 LEU 47 HA -0.01 0.17 0.81 -0.75 4.35 4.58 3a1mD1 LEU 47 HB2 -0.01 0.06 -0.15 -0.04 1.64 1.51 3a1mD1 LEU 47 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.58 3a1mD1 LEU 47 HG -0.00 -0.06 -0.30 -0.04 1.64 1.24 3a1mD1 LEU 47 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 3a1mD1 LEU 47 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 3a1mD1 VAL 48 H 0.00 0.34 0.07 -0.55 8.24 8.10 3a1mD1 VAL 48 HA 0.00 0.16 0.95 -0.75 4.13 4.49 3a1mD1 VAL 48 HB 0.01 0.03 -0.00 -0.04 2.12 2.11 3a1mD1 VAL 48 HG13 0.01 0.02 -0.37 -0.04 0.97 0.58 3a1mD1 VAL 48 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 3a1mD1 GLU 49 H 0.00 0.12 0.08 -0.55 8.60 8.26 3a1mD1 GLU 49 HA 0.00 0.15 0.52 -0.75 4.29 4.21 3a1mD1 GLU 49 HB2 0.00 -0.03 0.09 -0.04 2.09 2.12 3a1mD1 GLU 49 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 3a1mD1 GLU 49 HG2 0.00 0.04 -0.11 -0.04 2.34 2.22 3a1mD1 GLU 49 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.20 3a1mD1 GLY 50 H 0.00 -0.04 -0.07 -0.55 8.43 7.78 3a1mD1 GLY 50 HA2 0.00 0.18 0.70 -0.51 4.01 4.38 3a1mD1 GLY 50 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 3a1mD1 ASN 51 H 0.00 0.09 0.12 -0.55 8.53 8.19 3a1mD1 ASN 51 HA 0.00 0.21 0.78 -0.75 4.76 5.00 3a1mD1 ASN 51 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 3a1mD1 ASN 51 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.78 3a1mD1 ASN 51 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 3a1mD1 ASN 51 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 3a1mD1 GLN 52 H 0.01 0.24 0.13 -0.55 8.47 8.30 3a1mD1 GLN 52 HA 0.01 0.16 0.88 -0.75 4.36 4.66 3a1mD1 GLN 52 HB2 0.02 0.02 -0.07 -0.04 2.15 2.07 3a1mD1 GLN 52 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 3a1mD1 GLN 52 HG2 0.03 -0.01 -0.29 -0.04 2.40 2.09 3a1mD1 GLN 52 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 3a1mD1 GLN 52 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.87 3a1mD1 GLN 52 HE22 0.02 0.01 -0.08 -0.04 7.69 7.60 3a1mD1 THR 53 H 0.01 0.24 0.07 -0.55 8.28 8.05 3a1mD1 THR 53 HA 0.01 0.16 0.84 -0.75 4.39 4.65 3a1mD1 THR 53 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 3a1mD1 THR 53 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 3a1mD1 ASN 54 H 0.02 0.26 0.09 -0.55 8.53 8.36 3a1mD1 ASN 54 HA 0.02 0.19 0.97 -0.75 4.76 5.20 3a1mD1 ASN 54 HB2 0.07 0.00 0.06 -0.04 2.88 2.97 3a1mD1 ASN 54 HB3 0.06 0.03 -0.08 -0.04 2.79 2.76 3a1mD1 ASN 54 HD21 0.08 0.00 -0.13 -0.04 7.03 6.94 3a1mD1 ASN 54 HD22 0.13 0.01 -0.09 -0.04 7.74 7.75 3a1mD1 THR 55 H 0.02 0.26 0.14 -0.55 8.28 8.14 3a1mD1 THR 55 HA 0.02 0.16 0.82 -0.75 4.39 4.63 3a1mD1 THR 55 HB 0.01 -0.00 0.06 -0.04 4.32 4.34 3a1mD1 THR 55 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 3a1mD1 VAL 56 H 0.02 0.31 0.07 -0.55 8.24 8.10 3a1mD1 VAL 56 HA 0.00 0.14 0.81 -0.75 4.13 4.33 3a1mD1 VAL 56 HB 0.02 0.05 -0.00 -0.04 2.12 2.15 3a1mD1 VAL 56 HG13 -0.01 -0.00 -0.36 -0.04 0.97 0.56 3a1mD1 VAL 56 HG23 0.01 0.00 -0.27 -0.04 0.95 0.66 3a1mD1 ASN 57 H 0.00 0.14 0.06 -0.55 8.53 8.18 3a1mD1 ASN 57 HA 0.01 0.18 0.70 -0.75 4.76 4.90 3a1mD1 ASN 57 HB2 0.00 -0.02 0.06 -0.04 2.88 2.89 3a1mD1 ASN 57 HB3 0.00 0.03 0.10 -0.04 2.79 2.88 3a1mD1 ASN 57 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 3a1mD1 ASN 57 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 3a1mD1 GLY 58 H -0.00 -0.07 -0.17 -0.55 8.43 7.64 3a1mD1 GLY 58 HA2 0.00 0.20 0.75 -0.51 4.01 4.45 3a1mD1 GLY 58 HA3 -0.00 -0.04 0.36 -0.51 4.01 3.82 3a1mD1 ASN 59 H -0.00 0.13 0.13 -0.55 8.53 8.24 3a1mD1 ASN 59 HA 0.02 0.20 0.71 -0.75 4.76 4.94 3a1mD1 ASN 59 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 3a1mD1 ASN 59 HB3 0.02 0.05 -0.05 -0.04 2.79 2.77 3a1mD1 ASN 59 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 3a1mD1 ASN 59 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 3a1mD1 LEU 60 H 0.04 0.24 0.14 -0.55 8.37 8.24 3a1mD1 LEU 60 HA -0.04 0.16 0.89 -0.75 4.35 4.60 3a1mD1 LEU 60 HB2 0.05 0.03 -0.03 -0.04 1.64 1.65 3a1mD1 LEU 60 HB3 0.11 0.01 0.13 -0.04 1.64 1.85 3a1mD1 LEU 60 HG 0.06 -0.04 -0.28 -0.04 1.64 1.34 3a1mD1 LEU 60 HD13 -0.13 0.00 -0.02 -0.04 0.93 0.74 3a1mD1 LEU 60 HD23 0.42 0.01 -0.06 -0.04 0.89 1.21 3a1mD1 SER 61 H -0.13 0.25 0.12 -0.55 8.46 8.16 3a1mD1 SER 61 HA 0.09 0.00 0.80 -0.75 4.49 4.62 3a1mD1 SER 61 HB2 -0.00 0.00 -0.10 -0.04 3.95 3.81 3a1mD1 SER 61 HB3 -0.06 0.00 0.04 -0.04 3.93 3.87 3a1mD1 TRP 62 H 0.29 0.29 0.11 -0.55 7.97 8.11 3a1mD1 TRP 62 HA 0.04 0.16 0.82 -0.75 4.62 4.88 3a1mD1 TRP 62 HB2 0.08 0.00 0.07 -0.04 3.23 3.34 3a1mD1 TRP 62 HB3 0.06 0.04 -0.12 -0.04 3.23 3.17 3a1mD1 TRP 62 HD1 0.10 -0.01 -0.19 -0.04 7.22 7.08 3a1mD1 TRP 62 HE1 0.11 0.01 -0.10 -0.04 10.20 10.18 3a1mD1 TRP 62 HE3 0.02 0.01 -0.04 -0.04 7.59 7.54 3a1mD1 TRP 62 HZ2 0.05 -0.00 -0.05 -0.04 7.44 7.40 3a1mD1 TRP 62 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 3a1mD1 TRP 62 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 3a1mD1 LYS 63 H 0.19 0.29 0.09 -0.55 8.42 8.44 3a1mD1 LYS 63 HA 0.13 0.21 0.91 -0.75 4.32 4.81 3a1mD1 LYS 63 HB2 0.06 -0.00 -0.13 -0.04 1.87 1.76 3a1mD1 LYS 63 HB3 0.06 -0.00 0.11 -0.04 1.79 1.92 3a1mD1 LYS 63 HG2 0.06 -0.01 -0.26 -0.04 1.46 1.21 3a1mD1 LYS 63 HG3 0.06 0.05 0.01 -0.04 1.46 1.53 3a1mD1 LYS 63 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 3a1mD1 LYS 63 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.60 3a1mD1 LYS 63 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 3a1mD1 LYS 63 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 3a1mD1 VAL 64 H 0.11 0.32 0.03 -0.55 8.24 8.15 3a1mD1 VAL 64 HA 0.10 0.17 0.96 -0.75 4.13 4.61 3a1mD1 VAL 64 HB 0.07 0.05 -0.03 -0.04 2.12 2.17 3a1mD1 VAL 64 HG13 0.03 0.03 -0.39 -0.04 0.97 0.60 3a1mD1 VAL 64 HG23 0.14 -0.01 -0.23 -0.04 0.95 0.80 3a1mD1 ALA 65 H 0.05 0.14 0.12 -0.55 8.40 8.15 3a1mD1 ALA 65 HA 0.03 0.10 0.45 -0.75 4.34 4.17 3a1mD1 ALA 65 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 3a1mD1 GLY 66 H 0.02 -0.04 -0.19 -0.55 8.43 7.67 3a1mD1 GLY 66 HA2 0.01 0.17 0.38 -0.51 4.01 4.06 3a1mD1 GLY 66 HA3 0.00 -0.05 0.32 -0.51 4.01 3.77 3a1mD1 THR 67 H -0.01 0.08 0.13 -0.55 8.28 7.93 3a1mD1 THR 67 HA -0.01 0.20 0.54 -0.75 4.39 4.37 3a1mD1 THR 67 HB -0.02 0.05 -0.05 -0.04 4.32 4.26 3a1mD1 THR 67 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 3a1mD1 VAL 68 H -0.01 0.24 0.15 -0.55 8.24 8.06 3a1mD1 VAL 68 HA -0.10 0.15 0.86 -0.75 4.13 4.28 3a1mD1 VAL 68 HB 0.02 -0.00 0.10 -0.04 2.12 2.20 3a1mD1 VAL 68 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 3a1mD1 VAL 68 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 3a1mD1 ASP 69 H -0.17 0.25 0.11 -0.55 8.40 8.04 3a1mD1 ASP 69 HA 0.03 0.20 0.92 -0.75 4.63 5.03 3a1mD1 ASP 69 HB2 -0.03 -0.00 -0.11 -0.04 2.71 2.53 3a1mD1 ASP 69 HB3 -0.08 -0.00 0.03 -0.04 2.70 2.61 3a1mD1 TRP 70 H 0.23 0.26 0.11 -0.55 7.97 8.03 3a1mD1 TRP 70 HA 0.04 0.16 0.80 -0.75 4.62 4.86 3a1mD1 TRP 70 HB2 0.05 0.00 0.07 -0.04 3.23 3.32 3a1mD1 TRP 70 HB3 0.25 0.01 -0.09 -0.04 3.23 3.37 3a1mD1 TRP 70 HD1 -0.03 -0.01 -0.24 -0.04 7.22 6.90 3a1mD1 TRP 70 HE1 -0.05 -0.01 -0.11 -0.04 10.20 9.99 3a1mD1 TRP 70 HE3 0.13 0.00 -0.05 -0.04 7.59 7.64 3a1mD1 TRP 70 HZ2 -0.17 -0.02 -0.05 -0.04 7.44 7.16 3a1mD1 TRP 70 HZ3 -0.16 0.01 -0.01 -0.04 7.13 6.92 3a1mD1 TRP 70 HH2 -0.13 -0.01 -0.02 -0.04 7.19 6.99 3a1mD1 ASP 71 H 0.17 0.26 0.03 -0.55 8.40 8.31 3a1mD1 ASP 71 HA 0.12 0.17 0.83 -0.75 4.63 5.00 3a1mD1 ASP 71 HB2 0.06 -0.01 -0.07 -0.04 2.71 2.65 3a1mD1 ASP 71 HB3 0.06 -0.00 0.18 -0.04 2.70 2.90 3a1mD1 VAL 72 H 0.16 0.28 0.01 -0.55 8.24 8.14 3a1mD1 VAL 72 HA 0.15 0.10 0.80 -0.75 4.13 4.43 3a1mD1 VAL 72 HB 0.23 0.07 0.05 -0.04 2.12 2.43 3a1mD1 VAL 72 HG13 0.14 0.02 -0.17 -0.04 0.97 0.92 3a1mD1 VAL 72 HG23 0.47 -0.02 -0.25 -0.04 0.95 1.11 3a1mD1 GLY 73 H 0.07 0.14 0.15 -0.55 8.43 8.25 3a1mD1 GLY 73 HA2 0.05 0.08 0.56 -0.51 4.01 4.19 3a1mD1 GLY 73 HA3 0.04 -0.01 0.33 -0.51 4.01 3.87 3a1mD1 GLY 74 H 0.06 -0.02 -0.16 -0.55 8.43 7.77 3a1mD1 GLY 74 HA2 0.04 0.21 0.75 -0.51 4.01 4.50 3a1mD1 GLY 74 HA3 0.03 -0.04 0.33 -0.51 4.01 3.82 3a1mD1 ASP 75 H 0.03 0.06 0.11 -0.55 8.40 8.06 3a1mD1 ASP 75 HA 0.08 0.11 0.43 -0.75 4.63 4.49 3a1mD1 ASP 75 HB2 0.02 -0.04 -0.02 -0.04 2.71 2.63 3a1mD1 ASP 75 HB3 0.05 0.06 -0.12 -0.04 2.70 2.65 3a1mD1 TRP 76 H 0.20 0.22 0.17 -0.55 7.97 8.01 3a1mD1 TRP 76 HA -0.08 0.13 0.80 -0.75 4.62 4.72 3a1mD1 TRP 76 HB2 -0.11 0.04 -0.03 -0.04 3.23 3.09 3a1mD1 TRP 76 HB3 -0.09 -0.01 0.13 -0.04 3.23 3.22 3a1mD1 TRP 76 HD1 -0.12 -0.06 -0.58 -0.04 7.22 6.43 3a1mD1 TRP 76 HE1 -0.20 -0.02 -0.15 -0.04 10.20 9.79 3a1mD1 TRP 76 HE3 -0.24 0.01 -0.06 -0.04 7.59 7.25 3a1mD1 TRP 76 HZ2 -0.57 -0.01 -0.05 -0.04 7.44 6.77 3a1mD1 TRP 76 HZ3 -1.05 -0.04 -0.06 -0.04 7.13 5.93 3a1mD1 TRP 76 HH2 -2.60 -0.01 -0.05 -0.04 7.19 4.48 3a1mD1 THR 77 H -0.17 0.30 0.17 -0.55 8.28 8.03 3a1mD1 THR 77 HA 0.13 0.17 0.88 -0.75 4.39 4.82 3a1mD1 THR 77 HB 0.01 0.02 -0.02 -0.04 4.32 4.30 3a1mD1 THR 77 HG23 0.02 -0.00 -0.19 -0.04 1.22 1.01 3a1mD1 GLU 78 H 0.10 0.34 0.18 -0.55 8.60 8.67 3a1mD1 GLU 78 HA 0.02 0.11 0.72 -0.75 4.29 4.38 3a1mD1 GLU 78 HB2 0.12 0.03 0.02 -0.04 2.09 2.22 3a1mD1 GLU 78 HB3 0.25 0.09 -0.26 -0.04 1.99 2.03 3a1mD1 GLU 78 HG2 0.24 -0.04 -0.14 -0.04 2.34 2.36 3a1mD1 GLU 78 HG3 0.11 0.00 -0.18 -0.04 2.34 2.23 3a1mD1 LYS 79 H 0.02 0.29 0.21 -0.55 8.42 8.39 3a1mD1 LYS 79 HA 0.03 0.18 0.77 -0.75 4.32 4.54 3a1mD1 LYS 79 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 3a1mD1 LYS 79 HB3 0.02 0.03 -0.06 -0.04 1.79 1.74 3a1mD1 LYS 79 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 3a1mD1 LYS 79 HG3 0.02 -0.06 -0.31 -0.04 1.46 1.07 3a1mD1 LYS 79 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 3a1mD1 LYS 79 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 3a1mD1 LYS 79 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 3a1mD1 LYS 79 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3a1mD1 MET 80 H 0.02 0.41 0.20 -0.55 8.47 8.56 3a1mD1 MET 80 HA 0.03 0.12 0.72 -0.75 4.52 4.63 3a1mD1 MET 80 HB2 0.03 -0.00 0.08 -0.04 2.15 2.22 3a1mD1 MET 80 HB3 0.04 0.09 -0.40 -0.04 2.03 1.72 3a1mD1 MET 80 HG2 0.02 -0.02 -0.44 -0.04 2.63 2.15 3a1mD1 MET 80 HG3 0.03 0.20 -0.32 -0.04 2.56 2.43 3a1mD1 MET 80 HE3 0.06 0.01 -0.24 -0.04 2.10 1.89 3a1mD1 ALA 81 H 0.02 0.15 0.18 -0.55 8.40 8.21 3a1mD1 ALA 81 HA 0.01 0.12 0.51 -0.75 4.34 4.23 3a1mD1 ALA 81 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3a1mD1 SER 82 H 0.02 0.24 0.03 -0.55 8.46 8.20 3a1mD1 SER 82 HA 0.01 0.12 0.38 -0.75 4.49 4.24 3a1mD1 SER 82 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 3a1mD1 SER 82 HB3 0.01 0.13 -0.16 -0.04 3.93 3.87 3a1mD1 MET 83 H 0.01 0.29 0.14 -0.55 8.47 8.36 3a1mD1 MET 83 HA 0.02 0.16 0.87 -0.75 4.52 4.81 3a1mD1 MET 83 HB2 0.02 0.02 -0.12 -0.04 2.15 2.03 3a1mD1 MET 83 HB3 0.00 0.00 0.04 -0.04 2.03 2.03 3a1mD1 MET 83 HG2 0.01 0.02 -0.11 -0.04 2.63 2.50 3a1mD1 MET 83 HG3 0.01 -0.05 -0.36 -0.04 2.56 2.12 3a1mD1 MET 83 HE3 0.02 0.00 -0.08 -0.04 2.10 2.00 3a1mD1 SER 84 H 0.03 0.25 0.06 -0.55 8.46 8.25 3a1mD1 SER 84 HA 0.00 0.17 0.71 -0.75 4.49 4.62 3a1mD1 SER 84 HB2 0.01 0.04 -0.06 -0.04 3.95 3.90 3a1mD1 SER 84 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 3a1mD1 SER 85 H 0.01 0.26 -0.01 -0.55 8.46 8.17 3a1mD1 SER 85 HA 0.08 0.15 0.70 -0.75 4.49 4.66 3a1mD1 SER 85 HB2 0.07 -0.03 -0.15 -0.04 3.95 3.80 3a1mD1 SER 85 HB3 0.06 0.02 0.10 -0.04 3.93 4.07 3a1mD1 ILE 86 H 0.08 0.26 0.09 -0.55 8.25 8.12 3a1mD1 ILE 86 HA 0.06 0.20 0.91 -0.75 4.18 4.60 3a1mD1 ILE 86 HB 0.04 -0.01 0.09 -0.04 1.89 1.97 3a1mD1 ILE 86 HG12 0.01 0.01 -0.55 -0.04 1.49 0.92 3a1mD1 ILE 86 HG13 0.03 0.01 -0.23 -0.04 1.21 0.98 3a1mD1 ILE 86 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 3a1mD1 ILE 86 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 3a1mD1 SER 87 H 0.20 0.20 0.06 -0.55 8.46 8.38 3a1mD1 SER 87 HA 0.06 0.13 0.87 -0.75 4.49 4.79 3a1mD1 SER 87 HB2 0.05 -0.15 -0.13 -0.04 3.95 3.68 3a1mD1 SER 87 HB3 0.06 -0.01 -0.02 -0.04 3.93 3.92 3a1mD1 SER 88 H 0.03 0.13 0.13 -0.55 8.46 8.20 3a1mD1 SER 88 HA 0.03 0.12 0.52 -0.75 4.49 4.40 3a1mD1 SER 88 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 3a1mD1 SER 88 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 3a1mD1 GLY 89 H 0.03 -0.07 -0.22 -0.55 8.43 7.62 3a1mD1 GLY 89 HA2 0.02 0.19 0.63 -0.51 4.01 4.34 3a1mD1 GLY 89 HA3 0.01 -0.06 0.31 -0.51 4.01 3.77 3a1mD1 GLN 90 H 0.01 0.07 0.10 -0.55 8.47 8.11 3a1mD1 GLN 90 HA 0.05 0.12 0.40 -0.75 4.36 4.17 3a1mD1 GLN 90 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 3a1mD1 GLN 90 HB3 0.02 0.03 -0.03 -0.04 2.02 1.99 3a1mD1 GLN 90 HG2 0.02 0.05 0.00 -0.04 2.40 2.43 3a1mD1 GLN 90 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 3a1mD1 GLN 90 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 3a1mD1 GLN 90 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3a1mD1 TYR 91 H 0.12 0.24 0.13 -0.55 8.29 8.23 3a1mD1 TYR 91 HA -0.03 0.14 0.87 -0.75 4.56 4.79 3a1mD1 TYR 91 HB2 -0.02 0.06 -0.05 -0.04 3.06 3.00 3a1mD1 TYR 91 HB3 -0.02 -0.01 0.15 -0.04 2.98 3.06 3a1mD1 TYR 91 HD2 -0.03 -0.06 -0.25 -0.04 7.15 6.78 3a1mD1 TYR 91 HE2 -0.05 -0.04 -0.19 -0.04 6.85 6.54 3a1mD1 THR 92 H -0.12 0.25 0.10 -0.55 8.28 7.96 3a1mD1 THR 92 HA 0.06 0.20 0.94 -0.75 4.39 4.84 3a1mD1 THR 92 HB -0.04 -0.01 0.05 -0.04 4.32 4.27 3a1mD1 THR 92 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 3a1mD1 ILE 93 H 0.04 0.33 0.19 -0.55 8.25 8.26 3a1mD1 ILE 93 HA -0.03 0.18 0.88 -0.75 4.18 4.46 3a1mD1 ILE 93 HB 0.04 -0.02 0.05 -0.04 1.89 1.93 3a1mD1 ILE 93 HG12 0.03 0.03 -0.02 -0.04 1.49 1.49 3a1mD1 ILE 93 HG13 0.18 -0.02 -0.43 -0.04 1.21 0.90 3a1mD1 ILE 93 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 3a1mD1 ILE 93 HD13 0.10 -0.00 -0.09 -0.04 0.88 0.85 3a1mD1 ASP 94 H -0.03 0.33 0.17 -0.55 8.40 8.32 3a1mD1 ASP 94 HA -0.01 0.13 0.57 -0.75 4.63 4.57 3a1mD1 ASP 94 HB2 -0.01 -0.00 -0.21 -0.04 2.71 2.44 3a1mD1 ASP 94 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.60 3a1mD1 GLY 95 H -0.01 0.32 0.10 -0.55 8.43 8.29 3a1mD1 GLY 95 HA2 -0.01 0.10 0.17 -0.51 4.01 3.75 3a1mD1 GLY 95 HA3 -0.01 0.08 0.43 -0.51 4.01 4.00 3a1mD1 SER 96 H -0.00 0.15 0.14 -0.55 8.46 8.20 3a1mD1 SER 96 HA -0.00 0.10 0.46 -0.75 4.49 4.30 3a1mD1 SER 96 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 3a1mD1 SER 96 HB3 -0.00 0.00 0.11 -0.04 3.93 4.01 3a1mD1 ARG 97 H -0.00 0.19 -0.01 -0.55 8.46 8.09 3a1mD1 ARG 97 HA -0.00 0.21 0.54 -0.75 4.34 4.34 3a1mD1 ARG 97 HB2 -0.00 -0.03 -0.19 -0.04 1.90 1.64 3a1mD1 ARG 97 HB3 -0.00 0.04 0.00 -0.04 1.80 1.80 3a1mD1 ARG 97 HG2 -0.00 0.09 -0.10 -0.04 1.67 1.61 3a1mD1 ARG 97 HG3 -0.00 -0.11 -0.18 -0.04 1.67 1.34 3a1mD1 ARG 97 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 3a1mD1 ARG 97 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 3a1mD1 ILE 98 H -0.01 0.25 0.03 -0.55 8.25 7.97 3a1mD1 ILE 98 HA -0.01 0.16 0.82 -0.75 4.18 4.40 3a1mD1 ILE 98 HB -0.01 0.02 0.06 -0.04 1.89 1.93 3a1mD1 ILE 98 HG12 -0.01 0.05 -0.29 -0.04 1.49 1.19 3a1mD1 ILE 98 HG13 -0.01 -0.06 -0.39 -0.04 1.21 0.71 3a1mD1 ILE 98 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.64 3a1mD1 ILE 98 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.69 3a1mD1 ASP 99 H -0.01 0.23 0.08 -0.55 8.40 8.16 3a1mD1 ASP 99 HA -0.01 0.19 0.94 -0.75 4.63 5.00 3a1mD1 ASP 99 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.74 3a1mD1 ASP 99 HB3 -0.00 0.09 -0.09 -0.04 2.70 2.66 3a1mD1 ILE 100 H -0.01 0.28 0.04 -0.55 8.25 8.01 3a1mD1 ILE 100 HA -0.01 0.15 0.92 -0.75 4.18 4.48 3a1mD1 ILE 100 HB -0.01 0.01 0.12 -0.04 1.89 1.96 3a1mD1 ILE 100 HG12 -0.02 0.06 -0.17 -0.04 1.49 1.32 3a1mD1 ILE 100 HG13 -0.01 -0.09 -0.42 -0.04 1.21 0.64 3a1mD1 ILE 100 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3a1mD1 ILE 100 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.75 3a1mD1 GLY 101 H -0.01 0.12 -0.00 -0.55 8.43 7.99 3a1mD1 GLY 101 HA2 -0.01 0.06 0.16 -0.51 4.01 3.71 3a1mD1 GLY 101 HA3 -0.01 0.22 0.55 -0.51 4.01 4.26