============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 2 1.040 18.845 -13.203 -31.778 -99.200 -91.000 TRP6 2 1.020 17.742 -12.691 -33.819 -99.200 -91.000 PHE 3 1.000 15.222 -6.233 -29.483 -99.200 -91.000 TYR 11 0.840 -4.578 1.008 -43.185 -99.200 -91.000 PHE 18 1.000 -7.983 -1.635 -40.619 -99.200 -91.000 PHE 30 1.000 3.724 -11.686 -26.617 -99.200 -91.000 PHE 32 1.000 1.090 -5.455 -29.830 -99.200 -91.000 TYR 38 0.840 -5.882 10.038 -27.600 -99.200 -91.000 TYR 46 0.840 -6.536 -2.302 -22.608 -99.200 -91.000 HIS 48 0.900 -9.767 -11.442 -30.641 -99.200 -91.000 PHE 54 1.000 6.503 -15.043 -28.089 -99.200 -91.000 TRP 62 1.040 2.350 -4.792 -34.743 -99.200 -91.000 TRP6 62 1.020 4.649 -5.017 -34.236 -99.200 -91.000 PHE 73 1.000 -4.063 6.529 -33.221 -99.200 -91.000 TRP 88 1.040 8.853 2.998 -24.583 -99.200 -91.000 TRP6 88 1.020 6.617 3.648 -24.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im3H1 PRO 43 HA 0.11 -0.12 0.20 -0.51 4.44 4.13 1im3H1 PRO 43 HB2 0.12 -0.01 0.07 -0.04 2.28 2.42 1im3H1 PRO 43 HB3 0.11 -0.00 -0.01 -0.04 2.02 2.08 1im3H1 PRO 43 HG2 0.07 0.01 0.04 -0.04 2.03 2.11 1im3H1 PRO 43 HG3 0.08 -0.01 0.05 -0.04 2.03 2.11 1im3H1 PRO 43 HD2 0.09 -0.01 0.05 -0.04 3.68 3.77 1im3H1 PRO 43 HD3 0.09 -0.01 0.04 -0.04 3.65 3.72 1im3H1 TRP 44 H -0.01 0.11 0.15 -0.55 7.97 7.68 1im3H1 TRP 44 HA -0.08 0.23 0.82 -0.75 4.62 4.84 1im3H1 TRP 44 HB2 -0.05 0.01 0.10 -0.04 3.23 3.25 1im3H1 TRP 44 HB3 -0.01 0.07 -0.13 -0.04 3.23 3.12 1im3H1 TRP 44 HD1 0.03 0.04 -0.01 -0.04 7.22 7.24 1im3H1 TRP 44 HE1 0.03 0.08 -0.02 -0.04 10.20 10.25 1im3H1 TRP 44 HE3 -0.00 0.02 -0.20 -0.04 7.59 7.37 1im3H1 TRP 44 HZ2 0.02 0.09 -0.08 -0.04 7.44 7.43 1im3H1 TRP 44 HZ3 0.04 0.00 -0.16 -0.04 7.13 6.98 1im3H1 TRP 44 HH2 0.03 0.02 -0.12 -0.04 7.19 7.08 1im3H1 PHE 45 H 0.01 0.32 0.20 -0.55 8.34 8.32 1im3H1 PHE 45 HA -0.47 0.20 0.71 -0.75 4.62 4.30 1im3H1 PHE 45 HB2 -0.11 0.03 -0.01 -0.04 3.15 3.03 1im3H1 PHE 45 HB3 -0.21 0.07 -0.15 -0.04 3.06 2.74 1im3H1 PHE 45 HD2 0.03 -0.01 -0.47 -0.04 7.28 6.78 1im3H1 PHE 45 HE2 0.05 0.01 -0.13 -0.04 7.38 7.27 1im3H1 PHE 45 HZ 0.05 0.03 -0.11 -0.04 7.32 7.25 1im3H1 GLN 46 H 0.22 0.74 0.39 -0.55 8.47 9.28 1im3H1 GLN 46 HA 0.23 0.15 0.92 -0.75 4.36 4.91 1im3H1 GLN 46 HB2 0.17 0.05 0.09 -0.04 2.15 2.42 1im3H1 GLN 46 HB3 0.31 -0.02 -0.15 -0.04 2.02 2.12 1im3H1 GLN 46 HG2 0.34 -0.03 0.02 -0.04 2.40 2.69 1im3H1 GLN 46 HG3 0.18 -0.05 -0.28 -0.04 2.39 2.20 1im3H1 GLN 46 HE21 0.08 0.01 -0.04 -0.04 6.97 6.98 1im3H1 GLN 46 HE22 0.12 -0.06 -0.08 -0.04 7.69 7.63 1im3H1 ILE 47 H 0.21 0.18 0.16 -0.55 8.25 8.24 1im3H1 ILE 47 HA 0.18 0.10 0.80 -0.75 4.18 4.50 1im3H1 ILE 47 HB 0.16 0.01 0.17 -0.04 1.89 2.18 1im3H1 ILE 47 HG12 0.23 0.02 -0.04 -0.04 1.49 1.65 1im3H1 ILE 47 HG13 0.30 -0.06 0.00 -0.04 1.21 1.41 1im3H1 ILE 47 HG23 0.17 0.02 -0.19 -0.04 0.93 0.89 1im3H1 ILE 47 HD13 0.19 0.01 -0.03 -0.04 0.88 1.00 1im3H1 GLU 48 H 0.06 0.52 0.40 -0.55 8.60 9.03 1im3H1 GLU 48 HA 0.05 0.16 0.79 -0.75 4.29 4.53 1im3H1 GLU 48 HB2 -0.03 -0.08 0.11 -0.04 2.09 2.05 1im3H1 GLU 48 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.90 1im3H1 GLU 48 HG2 0.06 0.02 -0.08 -0.04 2.34 2.30 1im3H1 GLU 48 HG3 0.06 -0.00 -0.05 -0.04 2.34 2.30 1im3H1 ASP 49 H -0.09 0.20 0.34 -0.55 8.40 8.31 1im3H1 ASP 49 HA -0.01 0.21 0.84 -0.75 4.63 4.91 1im3H1 ASP 49 HB2 -0.08 0.05 -0.10 -0.04 2.71 2.54 1im3H1 ASP 49 HB3 -0.20 -0.08 0.01 -0.04 2.70 2.39 1im3H1 ASN 50 H 0.03 0.20 0.04 -0.55 8.53 8.26 1im3H1 ASN 50 HA 0.17 0.12 0.68 -0.75 4.76 4.98 1im3H1 ASN 50 HB2 0.31 0.06 -0.03 -0.04 2.88 3.17 1im3H1 ASN 50 HB3 0.16 0.00 0.05 -0.04 2.79 2.97 1im3H1 ASN 50 HD21 0.16 0.11 -0.19 -0.04 7.03 7.07 1im3H1 ASN 50 HD22 0.17 -0.02 0.05 -0.04 7.74 7.89 1im3H1 ARG 51 H 0.10 0.80 0.38 -0.55 8.46 9.18 1im3H1 ARG 51 HA 0.13 0.18 0.94 -0.75 4.34 4.84 1im3H1 ARG 51 HB2 0.08 -0.02 0.05 -0.04 1.90 1.97 1im3H1 ARG 51 HB3 0.11 0.03 0.09 -0.04 1.80 1.99 1im3H1 ARG 51 HG2 0.07 0.10 0.00 -0.04 1.67 1.80 1im3H1 ARG 51 HG3 0.05 -0.23 -0.40 -0.04 1.67 1.05 1im3H1 ARG 51 HD2 0.05 0.02 -0.01 -0.04 3.22 3.24 1im3H1 ARG 51 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1im3H1 CYS 52 H 0.16 0.34 0.25 -0.55 8.50 8.71 1im3H1 CYS 52 HA 0.09 0.31 0.99 -0.75 4.58 5.21 1im3H1 CYS 52 HB2 0.10 0.03 -0.03 -0.04 2.97 3.02 1im3H1 CYS 52 HB3 0.18 -0.02 -0.22 -0.04 2.97 2.86 1im3H1 TYR 53 H -0.13 0.69 0.43 -0.55 8.29 8.72 1im3H1 TYR 53 HA 0.07 -0.08 0.63 -0.75 4.56 4.43 1im3H1 TYR 53 HB2 0.03 0.16 0.14 -0.04 3.06 3.34 1im3H1 TYR 53 HB3 0.04 0.01 -0.09 -0.04 2.98 2.91 1im3H1 TYR 53 HD2 0.01 0.03 -0.42 -0.04 7.15 6.72 1im3H1 TYR 53 HE2 -0.28 -0.01 -0.13 -0.04 6.85 6.39 1im3H1 ILE 54 H 0.20 0.18 0.10 -0.55 8.25 8.19 1im3H1 ILE 54 HA 0.07 0.36 1.10 -0.75 4.18 4.95 1im3H1 ILE 54 HB 0.07 0.01 0.06 -0.04 1.89 1.98 1im3H1 ILE 54 HG12 -0.29 0.01 -0.24 -0.04 1.49 0.93 1im3H1 ILE 54 HG13 -0.02 -0.13 -0.26 -0.04 1.21 0.77 1im3H1 ILE 54 HG23 -0.00 0.00 -0.23 -0.04 0.93 0.66 1im3H1 ILE 54 HD13 -0.14 0.03 -0.16 -0.04 0.88 0.56 1im3H1 ASP 55 H 0.22 0.62 0.12 -0.55 8.40 8.81 1im3H1 ASP 55 HA 0.11 0.11 0.84 -0.75 4.63 4.93 1im3H1 ASP 55 HB2 0.17 0.07 -0.11 -0.04 2.71 2.80 1im3H1 ASP 55 HB3 0.19 -0.00 0.05 -0.04 2.70 2.89 1im3H1 ASN 56 H 0.07 0.16 0.04 -0.55 8.53 8.25 1im3H1 ASN 56 HA 0.05 0.02 0.34 -0.75 4.76 4.42 1im3H1 ASN 56 HB2 0.06 -0.05 -0.33 -0.04 2.88 2.52 1im3H1 ASN 56 HB3 0.07 0.12 0.34 -0.04 2.79 3.28 1im3H1 ASN 56 HD21 0.03 0.00 0.00 -0.04 7.03 7.02 1im3H1 ASN 56 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.70 1im3H1 GLY 57 H 0.04 0.08 -0.04 -0.55 8.43 7.97 1im3H1 GLY 57 HA2 0.02 0.04 0.20 -0.51 4.01 3.75 1im3H1 GLY 57 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 1im3H1 LYS 58 H 0.05 0.00 -0.71 -0.55 8.42 7.21 1im3H1 LYS 58 HA -0.06 0.27 0.73 -0.75 4.32 4.50 1im3H1 LYS 58 HB2 0.18 0.16 -0.09 -0.04 1.87 2.08 1im3H1 LYS 58 HB3 -0.10 -0.14 -0.17 -0.04 1.79 1.34 1im3H1 LYS 58 HG2 -0.02 -0.00 -0.29 -0.04 1.46 1.11 1im3H1 LYS 58 HG3 0.04 0.23 -0.40 -0.04 1.46 1.30 1im3H1 LYS 58 HD2 0.11 0.05 -0.03 -0.04 1.69 1.78 1im3H1 LYS 58 HD3 -0.00 -0.15 -0.06 -0.04 1.68 1.42 1im3H1 LYS 58 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1im3H1 LYS 58 HE3 0.03 0.03 -0.03 -0.04 2.99 2.99 1im3H1 LEU 59 H -0.19 0.69 0.14 -0.55 8.37 8.46 1im3H1 LEU 59 HA -0.16 0.19 0.84 -0.75 4.35 4.47 1im3H1 LEU 59 HB2 -0.45 0.00 -0.13 -0.04 1.64 1.02 1im3H1 LEU 59 HB3 -0.20 0.05 -0.00 -0.04 1.64 1.44 1im3H1 LEU 59 HG -0.10 -0.04 -0.45 -0.04 1.64 1.00 1im3H1 LEU 59 HD13 -0.19 0.01 -0.17 -0.04 0.93 0.54 1im3H1 LEU 59 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.62 1im3H1 PHE 60 H -0.14 0.53 0.29 -0.55 8.34 8.47 1im3H1 PHE 60 HA -0.17 0.33 0.82 -0.75 4.62 4.84 1im3H1 PHE 60 HB2 -1.50 0.02 0.15 -0.04 3.15 1.78 1im3H1 PHE 60 HB3 -0.49 0.02 0.02 -0.04 3.06 2.57 1im3H1 PHE 60 HD2 -0.16 0.08 -0.14 -0.04 7.28 7.01 1im3H1 PHE 60 HE2 0.01 0.09 -0.04 -0.04 7.38 7.40 1im3H1 PHE 60 HZ 0.02 0.06 0.00 -0.04 7.32 7.37 1im3H1 ALA 61 H 0.05 0.52 0.22 -0.55 8.40 8.65 1im3H1 ALA 61 HA 0.13 0.26 1.11 -0.75 4.34 5.10 1im3H1 ALA 61 HB3 0.25 -0.02 -0.11 -0.04 1.41 1.48 1im3H1 ARG 62 H 0.12 0.81 0.39 -0.55 8.46 9.24 1im3H1 ARG 62 HA -0.18 0.34 1.01 -0.75 4.34 4.76 1im3H1 ARG 62 HB2 0.00 -0.02 -0.08 -0.04 1.90 1.77 1im3H1 ARG 62 HB3 -0.03 -0.06 0.07 -0.04 1.80 1.73 1im3H1 ARG 62 HG2 -0.23 -0.06 -0.15 -0.04 1.67 1.19 1im3H1 ARG 62 HG3 -0.19 0.20 0.21 -0.04 1.67 1.85 1im3H1 ARG 62 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 1im3H1 ARG 62 HD3 -0.08 -0.00 -0.04 -0.04 3.22 3.06 1im3H1 GLY 63 H -1.24 0.61 0.42 -0.55 8.43 7.67 1im3H1 GLY 63 HA2 -0.64 -0.01 0.28 -0.51 4.01 3.13 1im3H1 GLY 63 HA3 -2.05 0.03 0.35 -0.51 4.01 1.83 1im3H1 SER 64 H -0.55 0.64 0.49 -0.55 8.46 8.50 1im3H1 SER 64 HA -0.36 0.24 0.98 -0.75 4.49 4.60 1im3H1 SER 64 HB2 -0.26 0.10 -0.07 -0.04 3.95 3.69 1im3H1 SER 64 HB3 -0.18 -0.14 0.08 -0.04 3.93 3.64 1im3H1 ILE 65 H 0.00 0.57 0.39 -0.55 8.25 8.67 1im3H1 ILE 65 HA 0.10 0.18 1.07 -0.75 4.18 4.78 1im3H1 ILE 65 HB 0.15 -0.01 0.12 -0.04 1.89 2.10 1im3H1 ILE 65 HG12 0.22 0.00 0.01 -0.04 1.49 1.69 1im3H1 ILE 65 HG13 0.41 -0.07 -0.47 -0.04 1.21 1.04 1im3H1 ILE 65 HG23 0.06 -0.00 -0.24 -0.04 0.93 0.72 1im3H1 ILE 65 HD13 0.17 -0.01 -0.15 -0.04 0.88 0.85 1im3H1 VAL 66 H 0.09 0.48 0.39 -0.55 8.24 8.66 1im3H1 VAL 66 HA -0.05 0.30 1.28 -0.75 4.13 4.90 1im3H1 VAL 66 HB 0.12 0.09 0.15 -0.04 2.12 2.44 1im3H1 VAL 66 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 1im3H1 VAL 66 HG23 0.25 -0.02 0.04 -0.04 0.95 1.18 1im3H1 GLY 67 H -0.32 0.91 0.34 -0.55 8.43 8.81 1im3H1 GLY 67 HA2 -2.85 -0.00 0.29 -0.51 4.01 0.94 1im3H1 GLY 67 HA3 -0.79 0.10 0.57 -0.51 4.01 3.38 1im3H1 ASN 68 H -1.09 0.23 0.14 -0.55 8.53 7.27 1im3H1 ASN 68 HA -0.15 0.43 0.80 -0.75 4.76 5.08 1im3H1 ASN 68 HB2 0.05 0.00 0.24 -0.04 2.88 3.13 1im3H1 ASN 68 HB3 0.16 0.06 0.09 -0.04 2.79 3.05 1im3H1 ASN 68 HD21 0.30 0.03 0.04 -0.04 7.03 7.36 1im3H1 ASN 68 HD22 0.26 0.04 0.06 -0.04 7.74 8.05 1im3H1 MET 69 H -0.14 0.12 -0.47 -0.55 8.47 7.43 1im3H1 MET 69 HA 0.03 0.04 0.40 -0.75 4.52 4.24 1im3H1 MET 69 HB2 0.26 0.02 -0.14 -0.04 2.15 2.25 1im3H1 MET 69 HB3 0.10 -0.01 0.06 -0.04 2.03 2.14 1im3H1 MET 69 HG2 -0.03 -0.04 -0.09 -0.04 2.63 2.43 1im3H1 MET 69 HG3 -0.02 0.05 -0.13 -0.04 2.56 2.42 1im3H1 MET 69 HE3 0.12 0.00 -0.28 -0.04 2.10 1.91 1im3H1 SER 70 H 0.10 0.11 0.27 -0.55 8.46 8.39 1im3H1 SER 70 HA 0.16 0.09 0.77 -0.75 4.49 4.75 1im3H1 SER 70 HB2 0.09 0.02 0.14 -0.04 3.95 4.15 1im3H1 SER 70 HB3 0.07 0.08 0.11 -0.04 3.93 4.15 1im3H1 ARG 71 H 0.14 0.09 0.12 -0.55 8.46 8.26 1im3H1 ARG 71 HA -0.00 0.21 0.67 -0.75 4.34 4.46 1im3H1 ARG 71 HB2 -0.11 0.05 0.08 -0.04 1.90 1.88 1im3H1 ARG 71 HB3 0.02 0.12 -0.16 -0.04 1.80 1.74 1im3H1 ARG 71 HG2 0.02 -0.14 -0.02 -0.04 1.67 1.48 1im3H1 ARG 71 HG3 -0.06 -0.06 -0.23 -0.04 1.67 1.29 1im3H1 ARG 71 HD2 -0.06 0.04 -0.10 -0.04 3.22 3.07 1im3H1 ARG 71 HD3 -0.01 0.06 -0.08 -0.04 3.22 3.14 1im3H1 PHE 72 H -0.48 0.32 0.19 -0.55 8.34 7.83 1im3H1 PHE 72 HA -0.23 0.24 0.85 -0.75 4.62 4.73 1im3H1 PHE 72 HB2 -0.26 0.03 -0.01 -0.04 3.15 2.87 1im3H1 PHE 72 HB3 -0.59 -0.01 -0.37 -0.04 3.06 2.05 1im3H1 PHE 72 HD2 -1.01 -0.03 -0.32 -0.04 7.28 5.88 1im3H1 PHE 72 HE2 -0.19 0.02 -0.10 -0.04 7.38 7.07 1im3H1 PHE 72 HZ -0.11 0.05 -0.08 -0.04 7.32 7.14 1im3H1 VAL 73 H -0.08 0.43 0.26 -0.55 8.24 8.29 1im3H1 VAL 73 HA -0.48 0.17 0.79 -0.75 4.13 3.86 1im3H1 VAL 73 HB -0.20 -0.09 0.06 -0.04 2.12 1.85 1im3H1 VAL 73 HG13 -0.19 0.02 -0.18 -0.04 0.97 0.58 1im3H1 VAL 73 HG23 -0.23 0.01 -0.19 -0.04 0.95 0.50 1im3H1 PHE 74 H 0.03 0.23 0.07 -0.55 8.34 8.11 1im3H1 PHE 74 HA -0.15 0.12 0.78 -0.75 4.62 4.62 1im3H1 PHE 74 HB2 0.22 -0.03 -0.05 -0.04 3.15 3.25 1im3H1 PHE 74 HB3 0.02 0.02 0.15 -0.04 3.06 3.20 1im3H1 PHE 74 HD2 -0.20 -0.00 -0.10 -0.04 7.28 6.93 1im3H1 PHE 74 HE2 -0.91 -0.02 -0.15 -0.04 7.38 6.26 1im3H1 PHE 74 HZ -0.71 -0.02 -0.15 -0.04 7.32 6.40 1im3H1 ASP 75 H -0.56 0.57 0.13 -0.55 8.40 8.00 1im3H1 ASP 75 HA -0.34 0.22 0.92 -0.75 4.63 4.68 1im3H1 ASP 75 HB2 -0.29 -0.07 -0.23 -0.04 2.71 2.08 1im3H1 ASP 75 HB3 -0.46 0.08 0.11 -0.04 2.70 2.39 1im3H1 PRO 76 HA -0.45 0.10 0.73 -0.51 4.44 4.31 1im3H1 PRO 76 HB2 -0.23 0.01 -0.12 -0.04 2.28 1.90 1im3H1 PRO 76 HB3 -0.64 -0.02 -0.05 -0.04 2.02 1.27 1im3H1 PRO 76 HG2 -0.26 0.14 0.06 -0.04 2.03 1.93 1im3H1 PRO 76 HG3 -0.11 -0.02 -0.08 -0.04 2.03 1.78 1im3H1 PRO 76 HD2 -0.33 0.23 0.18 -0.04 3.68 3.72 1im3H1 PRO 76 HD3 -1.01 0.02 -0.33 -0.04 3.65 2.29 1im3H1 LYS 77 H -0.19 0.70 0.40 -0.55 8.42 8.78 1im3H1 LYS 77 HA -0.17 0.14 1.11 -0.75 4.32 4.64 1im3H1 LYS 77 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 1im3H1 LYS 77 HB3 -0.10 0.01 -0.08 -0.04 1.79 1.58 1im3H1 LYS 77 HG2 -0.01 -0.05 -0.15 -0.04 1.46 1.21 1im3H1 LYS 77 HG3 -0.13 -0.00 -0.19 -0.04 1.46 1.09 1im3H1 LYS 77 HD2 -0.26 0.16 -0.23 -0.04 1.69 1.32 1im3H1 LYS 77 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1im3H1 LYS 77 HE2 -0.36 -0.01 -0.05 -0.04 2.99 2.53 1im3H1 LYS 77 HE3 0.14 -0.04 -0.09 -0.04 2.99 2.96 1im3H1 ALA 78 H -0.18 0.68 0.32 -0.55 8.40 8.68 1im3H1 ALA 78 HA -0.29 0.20 0.83 -0.75 4.34 4.34 1im3H1 ALA 78 HB3 -0.19 -0.01 0.05 -0.04 1.41 1.22 1im3H1 ASP 79 H -0.62 0.63 0.25 -0.55 8.40 8.11 1im3H1 ASP 79 HA -0.35 0.19 0.88 -0.75 4.63 4.59 1im3H1 ASP 79 HB2 -0.19 0.05 -0.13 -0.04 2.71 2.39 1im3H1 ASP 79 HB3 -0.23 -0.11 0.11 -0.04 2.70 2.43 1im3H1 TYR 80 H -0.25 0.68 0.15 -0.55 8.29 8.32 1im3H1 TYR 80 HA -0.11 0.24 0.82 -0.75 4.56 4.76 1im3H1 TYR 80 HB2 -0.04 0.15 0.09 -0.04 3.06 3.22 1im3H1 TYR 80 HB3 -0.03 0.01 0.16 -0.04 2.98 3.09 1im3H1 TYR 80 HD2 -0.05 0.10 -0.37 -0.04 7.15 6.80 1im3H1 TYR 80 HE2 0.06 0.00 -0.17 -0.04 6.85 6.70 1im3H1 GLY 81 H -0.06 -0.06 -0.48 -0.55 8.43 7.28 1im3H1 GLY 81 HA2 -0.03 -0.03 0.30 -0.51 4.01 3.75 1im3H1 GLY 81 HA3 0.01 0.19 0.60 -0.51 4.01 4.30 1im3H1 GLY 82 H -0.05 0.07 -0.02 -0.55 8.43 7.88 1im3H1 GLY 82 HA2 -0.04 0.01 0.35 -0.51 4.01 3.81 1im3H1 GLY 82 HA3 -0.02 0.23 0.70 -0.51 4.01 4.42 1im3H1 VAL 83 H 0.01 0.34 -0.46 -0.55 8.24 7.58 1im3H1 VAL 83 HA -0.03 0.20 0.92 -0.75 4.13 4.47 1im3H1 VAL 83 HB 0.02 0.02 -0.07 -0.04 2.12 2.04 1im3H1 VAL 83 HG13 0.10 0.02 -0.12 -0.04 0.97 0.93 1im3H1 VAL 83 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 1im3H1 GLY 84 H -0.05 0.21 0.12 -0.55 8.43 8.17 1im3H1 GLY 84 HA2 -0.44 0.08 0.62 -0.51 4.01 3.75 1im3H1 GLY 84 HA3 -0.31 0.23 0.48 -0.51 4.01 3.91 1im3H1 GLU 85 H -0.26 0.46 0.33 -0.55 8.60 8.58 1im3H1 GLU 85 HA -0.03 0.07 0.50 -0.75 4.29 4.07 1im3H1 GLU 85 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 1im3H1 GLU 85 HB3 0.06 0.14 0.02 -0.04 1.99 2.17 1im3H1 GLU 85 HG2 0.07 -0.09 -0.21 -0.04 2.34 2.07 1im3H1 GLU 85 HG3 0.01 0.01 -0.16 -0.04 2.34 2.17 1im3H1 ASN 86 H -0.03 0.12 0.16 -0.55 8.53 8.23 1im3H1 ASN 86 HA -0.19 0.12 0.67 -0.75 4.76 4.60 1im3H1 ASN 86 HB2 -0.07 -0.05 0.12 -0.04 2.88 2.83 1im3H1 ASN 86 HB3 -0.50 0.14 -0.00 -0.04 2.79 2.39 1im3H1 ASN 86 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.93 1im3H1 ASN 86 HD22 0.02 -0.00 0.01 -0.04 7.74 7.72 1im3H1 LEU 87 H -0.32 0.84 0.43 -0.55 8.37 8.77 1im3H1 LEU 87 HA -0.11 0.14 0.84 -0.75 4.35 4.46 1im3H1 LEU 87 HB2 -0.15 0.04 -0.14 -0.04 1.64 1.34 1im3H1 LEU 87 HB3 -0.05 -0.01 -0.12 -0.04 1.64 1.41 1im3H1 LEU 87 HG -0.05 -0.07 -0.24 -0.04 1.64 1.24 1im3H1 LEU 87 HD13 0.11 -0.01 -0.29 -0.04 0.93 0.69 1im3H1 LEU 87 HD23 0.08 0.02 -0.07 -0.04 0.89 0.89 1im3H1 TYR 88 H 0.05 0.21 0.11 -0.55 8.29 8.12 1im3H1 TYR 88 HA 0.01 0.17 0.94 -0.75 4.56 4.93 1im3H1 TYR 88 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 1im3H1 TYR 88 HB3 0.00 0.01 -0.02 -0.04 2.98 2.94 1im3H1 TYR 88 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 1im3H1 TYR 88 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 1im3H1 VAL 89 H 0.12 0.23 0.12 -0.55 8.24 8.15 1im3H1 VAL 89 HA 0.09 0.20 1.00 -0.75 4.13 4.66 1im3H1 VAL 89 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 1im3H1 VAL 89 HG13 0.13 0.01 -0.21 -0.04 0.97 0.86 1im3H1 VAL 89 HG23 0.13 0.03 -0.17 -0.04 0.95 0.91 1im3H1 HIS 90 H 0.15 0.14 0.18 -0.55 8.41 8.33 1im3H1 HIS 90 HA 0.03 0.10 0.51 -0.75 4.63 4.52 1im3H1 HIS 90 HB2 0.01 0.10 0.17 -0.04 3.26 3.50 1im3H1 HIS 90 HB3 0.00 -0.02 0.14 -0.04 3.20 3.28 1im3H1 HIS 90 HD2 0.01 0.06 0.06 -0.04 6.97 7.05 1im3H1 HIS 90 HE1 0.01 0.07 0.04 -0.04 7.75 7.82 1im3H1 ALA 91 H -0.51 0.16 0.21 -0.55 8.40 7.71 1im3H1 ALA 91 HA -0.01 0.12 0.39 -0.75 4.34 4.10 1im3H1 ALA 91 HB3 -0.08 0.02 0.13 -0.04 1.41 1.44 1im3H1 ASP 92 H 0.71 0.01 -0.28 -0.55 8.40 8.28 1im3H1 ASP 92 HA 0.09 0.15 0.53 -0.75 4.63 4.65 1im3H1 ASP 92 HB2 0.07 -0.04 0.01 -0.04 2.71 2.72 1im3H1 ASP 92 HB3 0.03 0.05 0.03 -0.04 2.70 2.78 1im3H1 ASP 93 H 0.11 0.43 -0.32 -0.55 8.40 8.07 1im3H1 ASP 93 HA 0.02 0.22 0.59 -0.75 4.63 4.70 1im3H1 ASP 93 HB2 0.04 0.09 0.02 -0.04 2.71 2.82 1im3H1 ASP 93 HB3 0.04 -0.17 -0.24 -0.04 2.70 2.29 1im3H1 VAL 94 H -0.01 0.44 -0.51 -0.55 8.24 7.61 1im3H1 VAL 94 HA -0.14 0.20 1.03 -0.75 4.13 4.47 1im3H1 VAL 94 HB -0.07 0.03 0.05 -0.04 2.12 2.09 1im3H1 VAL 94 HG13 -0.26 -0.02 -0.18 -0.04 0.97 0.47 1im3H1 VAL 94 HG23 -0.48 -0.02 -0.26 -0.04 0.95 0.14 1im3H1 GLU 95 H -0.08 0.85 0.33 -0.55 8.60 9.15 1im3H1 GLU 95 HA -0.02 0.18 1.02 -0.75 4.29 4.73 1im3H1 GLU 95 HB2 -0.05 -0.07 0.07 -0.04 2.09 2.00 1im3H1 GLU 95 HB3 -0.03 0.00 -0.05 -0.04 1.99 1.87 1im3H1 GLU 95 HG2 -0.01 0.09 -0.12 -0.04 2.34 2.26 1im3H1 GLU 95 HG3 -0.02 -0.02 -0.42 -0.04 2.34 1.83 1im3H1 PHE 96 H 0.05 0.25 0.17 -0.55 8.34 8.26 1im3H1 PHE 96 HA -0.25 0.29 1.16 -0.75 4.62 5.06 1im3H1 PHE 96 HB2 -0.89 -0.05 -0.10 -0.04 3.15 2.07 1im3H1 PHE 96 HB3 -0.11 0.00 0.08 -0.04 3.06 3.00 1im3H1 PHE 96 HD2 -0.12 0.02 -0.09 -0.04 7.28 7.05 1im3H1 PHE 96 HE2 0.03 0.05 -0.24 -0.04 7.38 7.18 1im3H1 PHE 96 HZ 0.06 -0.07 -0.74 -0.04 7.32 6.53 1im3H1 VAL 97 H -0.52 0.76 0.26 -0.55 8.24 8.18 1im3H1 VAL 97 HA -0.30 0.19 0.88 -0.75 4.13 4.15 1im3H1 VAL 97 HB -0.22 -0.18 0.23 -0.04 2.12 1.91 1im3H1 VAL 97 HG13 -0.14 0.04 -0.03 -0.04 0.97 0.80 1im3H1 VAL 97 HG23 -0.12 0.01 -0.15 -0.04 0.95 0.65 1im3H1 PRO 98 HA -0.60 0.07 0.41 -0.51 4.44 3.82 1im3H1 PRO 98 HB2 -0.09 -0.00 0.09 -0.04 2.28 2.23 1im3H1 PRO 98 HB3 0.01 0.08 0.14 -0.04 2.02 2.20 1im3H1 PRO 98 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 1im3H1 PRO 98 HG3 0.06 0.05 0.06 -0.04 2.03 2.17 1im3H1 PRO 98 HD2 -0.20 0.08 0.20 -0.04 3.68 3.73 1im3H1 PRO 98 HD3 -0.31 0.28 0.08 -0.04 3.65 3.66 1im3H1 GLY 99 H -0.10 0.69 0.17 -0.55 8.43 8.64 1im3H1 GLY 99 HA2 -0.04 -0.02 0.20 -0.51 4.01 3.64 1im3H1 GLY 99 HA3 -0.05 0.04 0.45 -0.51 4.01 3.94 1im3H1 GLU 100 H -0.24 0.52 -0.22 -0.55 8.60 8.12 1im3H1 GLU 100 HA -0.06 0.19 1.20 -0.75 4.29 4.86 1im3H1 GLU 100 HB2 -0.14 0.04 0.09 -0.04 2.09 2.05 1im3H1 GLU 100 HB3 -0.07 -0.09 -0.02 -0.04 1.99 1.77 1im3H1 GLU 100 HG2 0.00 -0.03 0.00 -0.04 2.34 2.27 1im3H1 GLU 100 HG3 -0.04 0.05 -0.26 -0.04 2.34 2.05 1im3H1 SER 101 H -0.25 0.43 0.35 -0.55 8.46 8.44 1im3H1 SER 101 HA -0.07 0.12 0.80 -0.75 4.49 4.58 1im3H1 SER 101 HB2 -0.05 0.04 0.12 -0.04 3.95 4.02 1im3H1 SER 101 HB3 -0.05 0.06 -0.22 -0.04 3.93 3.67 1im3H1 LEU 102 H 0.01 0.65 0.36 -0.55 8.37 8.85 1im3H1 LEU 102 HA 0.01 0.23 0.94 -0.75 4.35 4.79 1im3H1 LEU 102 HB2 0.11 -0.03 -0.20 -0.04 1.64 1.48 1im3H1 LEU 102 HB3 0.11 -0.04 0.07 -0.04 1.64 1.74 1im3H1 LEU 102 HG -0.21 -0.06 -0.17 -0.04 1.64 1.17 1im3H1 LEU 102 HD13 0.24 -0.01 -0.29 -0.04 0.93 0.83 1im3H1 LEU 102 HD23 -0.63 0.02 -0.14 -0.04 0.89 0.10 1im3H1 LYS 103 H -0.03 0.77 0.38 -0.55 8.42 8.98 1im3H1 LYS 103 HA -0.11 0.17 1.07 -0.75 4.32 4.71 1im3H1 LYS 103 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 1im3H1 LYS 103 HB3 -0.15 0.09 0.11 -0.04 1.79 1.80 1im3H1 LYS 103 HG2 -0.14 -0.03 0.11 -0.04 1.46 1.35 1im3H1 LYS 103 HG3 -0.07 -0.10 -0.37 -0.04 1.46 0.87 1im3H1 LYS 103 HD2 -0.07 0.00 -0.08 -0.04 1.69 1.50 1im3H1 LYS 103 HD3 -0.10 0.03 -0.04 -0.04 1.68 1.54 1im3H1 LYS 103 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.79 1im3H1 LYS 103 HE3 -0.06 -0.01 -0.09 -0.04 2.99 2.80 1im3H1 TRP 104 H -0.42 0.49 0.35 -0.55 7.97 7.84 1im3H1 TRP 104 HA -0.22 0.33 1.11 -0.75 4.62 5.09 1im3H1 TRP 104 HB2 -0.23 0.03 0.08 -0.04 3.23 3.08 1im3H1 TRP 104 HB3 -0.56 -0.03 -0.10 -0.04 3.23 2.50 1im3H1 TRP 104 HD1 0.10 0.12 -0.40 -0.04 7.22 7.00 1im3H1 TRP 104 HE1 0.11 0.03 -0.41 -0.04 10.20 9.89 1im3H1 TRP 104 HE3 -0.03 -0.05 -0.38 -0.04 7.59 7.09 1im3H1 TRP 104 HZ2 0.08 0.01 -0.05 -0.04 7.44 7.45 1im3H1 TRP 104 HZ3 0.04 0.04 -0.24 -0.04 7.13 6.92 1im3H1 TRP 104 HH2 0.06 0.04 -0.10 -0.04 7.19 7.15 1im3H1 ASN 105 H 0.09 0.79 0.19 -0.55 8.53 9.05 1im3H1 ASN 105 HA 0.04 0.14 0.79 -0.75 4.76 4.97 1im3H1 ASN 105 HB2 -0.03 0.01 -0.14 -0.04 2.88 2.68 1im3H1 ASN 105 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 1im3H1 ASN 105 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 1im3H1 ASN 105 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1im3H1 VAL 106 H 0.22 0.52 0.23 -0.55 8.24 8.67 1im3H1 VAL 106 HA 0.03 -0.00 0.57 -0.75 4.13 3.97 1im3H1 VAL 106 HB 0.11 -0.12 0.17 -0.04 2.12 2.24 1im3H1 VAL 106 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 1im3H1 VAL 106 HG23 0.22 0.00 -0.01 -0.04 0.95 1.12 1im3H1 ARG 107 H -0.11 0.19 0.28 -0.55 8.46 8.27 1im3H1 ARG 107 HA -0.74 0.16 1.02 -0.75 4.34 4.02 1im3H1 ARG 107 HB2 -0.07 -0.02 0.05 -0.04 1.90 1.82 1im3H1 ARG 107 HB3 -0.05 -0.02 -0.00 -0.04 1.80 1.70 1im3H1 ARG 107 HG2 0.23 -0.02 -0.10 -0.04 1.67 1.73 1im3H1 ARG 107 HG3 0.04 0.08 -0.68 -0.04 1.67 1.07 1im3H1 ARG 107 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 1im3H1 ARG 107 HD3 0.08 -0.02 -0.07 -0.04 3.22 3.17 1im3H1 ASN 108 H -1.79 0.16 0.10 -0.55 8.53 6.45 1im3H1 ASN 108 HA -0.36 0.04 0.28 -0.75 4.76 3.97 1im3H1 ASN 108 HB2 -0.13 0.08 -0.30 -0.04 2.88 2.49 1im3H1 ASN 108 HB3 -0.08 -0.01 0.26 -0.04 2.79 2.92 1im3H1 ASN 108 HD21 0.13 0.01 -0.03 -0.04 7.03 7.10 1im3H1 ASN 108 HD22 0.01 -0.01 -0.13 -0.04 7.74 7.56 1im3H1 LEU 109 H -0.39 0.36 -0.22 -0.55 8.37 7.58 1im3H1 LEU 109 HA -0.08 0.13 0.83 -0.75 4.35 4.48 1im3H1 LEU 109 HB2 -0.10 -0.03 -0.03 -0.04 1.64 1.44 1im3H1 LEU 109 HB3 -0.15 -0.07 0.06 -0.04 1.64 1.45 1im3H1 LEU 109 HG -0.02 0.17 -0.22 -0.04 1.64 1.52 1im3H1 LEU 109 HD13 0.02 -0.02 0.11 -0.04 0.93 0.99 1im3H1 LEU 109 HD23 -0.00 -0.05 -0.15 -0.04 0.89 0.65 1im3H1 ASP 110 H -0.03 0.14 0.21 -0.55 8.40 8.17 1im3H1 ASP 110 HA -0.02 0.21 0.51 -0.75 4.63 4.57 1im3H1 ASP 110 HB2 0.02 -0.06 0.15 -0.04 2.71 2.78 1im3H1 ASP 110 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 1im3H1 VAL 111 H -0.01 0.56 0.29 -0.55 8.24 8.53 1im3H1 VAL 111 HA 0.10 0.11 0.63 -0.75 4.13 4.21 1im3H1 VAL 111 HB 0.16 -0.06 0.01 -0.04 2.12 2.19 1im3H1 VAL 111 HG13 -0.13 0.03 -0.26 -0.04 0.97 0.57 1im3H1 VAL 111 HG23 -0.21 0.01 -0.39 -0.04 0.95 0.31 1im3H1 MET 112 H 0.26 0.09 0.08 -0.55 8.47 8.35 1im3H1 MET 112 HA 0.04 0.24 0.71 -0.75 4.52 4.76 1im3H1 MET 112 HB2 -0.05 -0.03 0.02 -0.04 2.15 2.05 1im3H1 MET 112 HB3 -0.09 -0.03 0.08 -0.04 2.03 1.95 1im3H1 MET 112 HG2 0.02 0.06 -0.04 -0.04 2.63 2.63 1im3H1 MET 112 HG3 0.10 -0.02 -0.05 -0.04 2.56 2.55 1im3H1 MET 112 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 1im3H1 PRO 113 HA 0.07 0.10 0.41 -0.51 4.44 4.52 1im3H1 PRO 113 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 1im3H1 PRO 113 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1im3H1 PRO 113 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 1im3H1 PRO 113 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1im3H1 PRO 113 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1im3H1 PRO 113 HD3 0.01 0.19 0.27 -0.04 3.65 4.09 1im3H1 ILE 114 H -0.08 0.05 -0.24 -0.55 8.25 7.44 1im3H1 ILE 114 HA -0.00 0.11 0.30 -0.75 4.18 3.83 1im3H1 ILE 114 HB -0.68 -0.03 -0.10 -0.04 1.89 1.03 1im3H1 ILE 114 HG12 -0.12 0.04 0.02 -0.04 1.49 1.39 1im3H1 ILE 114 HG13 -0.18 -0.12 0.05 -0.04 1.21 0.92 1im3H1 ILE 114 HG23 -0.07 0.01 0.10 -0.04 0.93 0.93 1im3H1 ILE 114 HD13 -0.33 0.01 -0.01 -0.04 0.88 0.51 1im3H1 PHE 115 H 0.26 0.32 -0.88 -0.55 8.34 7.49 1im3H1 PHE 115 HA 0.38 -0.12 0.23 -0.75 4.62 4.36 1im3H1 PHE 115 HB2 0.16 0.09 0.04 -0.04 3.15 3.40 1im3H1 PHE 115 HB3 0.10 0.01 0.01 -0.04 3.06 3.14 1im3H1 PHE 115 HD2 0.11 -0.00 -0.30 -0.04 7.28 7.05 1im3H1 PHE 115 HE2 0.02 -0.03 -0.23 -0.04 7.38 7.10 1im3H1 PHE 115 HZ 0.01 -0.07 -0.29 -0.04 7.32 6.93 1im3H1 GLU 116 H -0.23 0.39 0.39 -0.55 8.60 8.61 1im3H1 GLU 116 HA 0.08 0.16 0.84 -0.75 4.29 4.61 1im3H1 GLU 116 HB2 -0.08 0.11 0.24 -0.04 2.09 2.33 1im3H1 GLU 116 HB3 -0.04 -0.10 0.04 -0.04 1.99 1.84 1im3H1 GLU 116 HG2 0.04 0.00 0.00 -0.04 2.34 2.34 1im3H1 GLU 116 HG3 0.05 0.19 -0.09 -0.04 2.34 2.44 1im3H1 THR 117 H -0.35 0.20 0.32 -0.55 8.28 7.90 1im3H1 THR 117 HA 0.07 0.31 1.02 -0.75 4.39 5.04 1im3H1 THR 117 HB 0.02 0.08 0.12 -0.04 4.32 4.49 1im3H1 THR 117 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 1im3H1 LEU 118 H 0.07 0.63 0.31 -0.55 8.37 8.83 1im3H1 LEU 118 HA -0.00 0.25 1.03 -0.75 4.35 4.88 1im3H1 LEU 118 HB2 0.29 0.01 -0.08 -0.04 1.64 1.82 1im3H1 LEU 118 HB3 0.14 -0.03 0.14 -0.04 1.64 1.85 1im3H1 LEU 118 HG -0.02 -0.04 -0.47 -0.04 1.64 1.06 1im3H1 LEU 118 HD13 0.02 0.07 -0.11 -0.04 0.93 0.87 1im3H1 LEU 118 HD23 0.09 -0.01 -0.21 -0.04 0.89 0.72 1im3H1 ALA 119 H -0.07 0.63 0.16 -0.55 8.40 8.57 1im3H1 ALA 119 HA 0.08 0.20 0.86 -0.75 4.34 4.73 1im3H1 ALA 119 HB3 0.11 -0.02 -0.02 -0.04 1.41 1.44 1im3H1 LEU 120 H 0.02 0.77 0.20 -0.55 8.37 8.82 1im3H1 LEU 120 HA -0.37 0.14 0.96 -0.75 4.35 4.33 1im3H1 LEU 120 HB2 -0.23 -0.01 -0.21 -0.04 1.64 1.14 1im3H1 LEU 120 HB3 -0.18 -0.06 0.05 -0.04 1.64 1.41 1im3H1 LEU 120 HG -0.60 0.02 -0.36 -0.04 1.64 0.66 1im3H1 LEU 120 HD13 -1.12 0.01 -0.23 -0.04 0.93 -0.45 1im3H1 LEU 120 HD23 -0.84 -0.01 -0.19 -0.04 0.89 -0.19 1im3H1 ARG 121 H -0.60 0.59 0.20 -0.55 8.46 8.09 1im3H1 ARG 121 HA -1.11 0.15 0.83 -0.75 4.34 3.47 1im3H1 ARG 121 HB2 -2.36 -0.05 0.02 -0.04 1.90 -0.53 1im3H1 ARG 121 HB3 -0.83 0.11 0.17 -0.04 1.80 1.21 1im3H1 ARG 121 HG2 -0.64 -0.03 -0.32 -0.04 1.67 0.64 1im3H1 ARG 121 HG3 -1.25 0.01 -0.06 -0.04 1.67 0.33 1im3H1 ARG 121 HD2 -0.62 -0.01 -0.08 -0.04 3.22 2.47 1im3H1 ARG 121 HD3 -0.45 -0.00 -0.08 -0.04 3.22 2.64 1im3H1 LEU 122 H -0.49 0.71 0.40 -0.55 8.37 8.44 1im3H1 LEU 122 HA -0.30 0.26 1.01 -0.75 4.35 4.56 1im3H1 LEU 122 HB2 -0.24 0.01 0.03 -0.04 1.64 1.39 1im3H1 LEU 122 HB3 -0.18 -0.03 -0.05 -0.04 1.64 1.35 1im3H1 LEU 122 HG -0.36 0.01 -0.47 -0.04 1.64 0.78 1im3H1 LEU 122 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.57 1im3H1 LEU 122 HD23 -0.32 0.01 -0.09 -0.04 0.89 0.45 1im3H1 VAL 123 H -0.16 0.41 0.21 -0.55 8.24 8.14 1im3H1 VAL 123 HA -0.16 0.46 0.78 -0.75 4.13 4.46 1im3H1 VAL 123 HB -0.13 0.08 -0.20 -0.04 2.12 1.83 1im3H1 VAL 123 HG13 -0.19 -0.01 -0.19 -0.04 0.97 0.54 1im3H1 VAL 123 HG23 -0.11 -0.06 -0.27 -0.04 0.95 0.48 1im3H1 LEU 124 H -0.15 0.80 0.11 -0.55 8.37 8.59 1im3H1 LEU 124 HA -0.05 0.18 0.95 -0.75 4.35 4.67 1im3H1 LEU 124 HB2 -0.29 0.04 0.04 -0.04 1.64 1.39 1im3H1 LEU 124 HB3 -0.13 -0.01 -0.04 -0.04 1.64 1.41 1im3H1 LEU 124 HG -0.30 0.00 -0.28 -0.04 1.64 1.02 1im3H1 LEU 124 HD13 -0.77 0.01 -0.17 -0.04 0.93 -0.04 1im3H1 LEU 124 HD23 -0.06 0.02 -0.21 -0.04 0.89 0.59 1im3H1 GLN 125 H -0.01 0.57 0.20 -0.55 8.47 8.68 1im3H1 GLN 125 HA 0.01 -0.01 0.34 -0.75 4.36 3.95 1im3H1 GLN 125 HB2 0.04 0.08 -0.40 -0.04 2.15 1.83 1im3H1 GLN 125 HB3 0.04 0.08 0.27 -0.04 2.02 2.37 1im3H1 GLN 125 HG2 0.05 -0.28 0.25 -0.04 2.40 2.38 1im3H1 GLN 125 HG3 0.04 0.11 0.02 -0.04 2.39 2.52 1im3H1 GLN 125 HE21 0.05 0.07 0.08 -0.04 6.97 7.12 1im3H1 GLN 125 HE22 0.05 0.16 0.12 -0.04 7.69 7.99 1im3H1 GLY 126 H -0.05 0.03 -0.70 -0.55 8.43 7.17 1im3H1 GLY 126 HA2 -0.04 -0.02 0.14 -0.51 4.01 3.58 1im3H1 GLY 126 HA3 -0.01 0.17 0.50 -0.51 4.01 4.17 1im3H1 ASP 127 H -0.00 0.67 -0.39 -0.55 8.40 8.12 1im3H1 ASP 127 HA 0.03 0.11 0.70 -0.75 4.63 4.72 1im3H1 ASP 127 HB2 0.10 0.04 0.07 -0.04 2.71 2.87 1im3H1 ASP 127 HB3 0.15 0.03 -0.07 -0.04 2.70 2.77 1im3H1 VAL 128 H 0.02 0.16 0.19 -0.55 8.24 8.06 1im3H1 VAL 128 HA -0.12 0.29 0.88 -0.75 4.13 4.42 1im3H1 VAL 128 HB 0.05 -0.03 0.11 -0.04 2.12 2.21 1im3H1 VAL 128 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 1im3H1 VAL 128 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 1im3H1 ILE 129 H -0.19 0.66 0.40 -0.55 8.25 8.57 1im3H1 ILE 129 HA 0.13 0.14 0.76 -0.75 4.18 4.46 1im3H1 ILE 129 HB 0.11 0.04 0.01 -0.04 1.89 2.00 1im3H1 ILE 129 HG12 -0.22 0.02 -0.02 -0.04 1.49 1.23 1im3H1 ILE 129 HG13 -0.11 -0.01 -0.24 -0.04 1.21 0.80 1im3H1 ILE 129 HG23 0.14 0.00 -0.30 -0.04 0.93 0.73 1im3H1 ILE 129 HD13 -0.24 -0.01 -0.16 -0.04 0.88 0.44 1im3H1 TRP 130 H 0.31 0.20 0.17 -0.55 7.97 8.10 1im3H1 TRP 130 HA -0.08 0.32 1.10 -0.75 4.62 5.20 1im3H1 TRP 130 HB2 -0.03 -0.03 0.08 -0.04 3.23 3.21 1im3H1 TRP 130 HB3 -0.05 0.04 -0.07 -0.04 3.23 3.11 1im3H1 TRP 130 HD1 -0.03 -0.02 -0.18 -0.04 7.22 6.96 1im3H1 TRP 130 HE1 -0.05 0.01 -0.11 -0.04 10.20 10.01 1im3H1 TRP 130 HE3 -0.10 0.02 -0.21 -0.04 7.59 7.26 1im3H1 TRP 130 HZ2 -0.07 0.00 -0.08 -0.04 7.44 7.26 1im3H1 TRP 130 HZ3 -0.12 -0.01 -0.15 -0.04 7.13 6.80 1im3H1 TRP 130 HH2 -0.10 -0.00 -0.09 -0.04 7.19 6.96 1im3H1 LEU 131 H 0.06 0.67 0.34 -0.55 8.37 8.89 1im3H1 LEU 131 HA 0.13 0.18 0.90 -0.75 4.35 4.80 1im3H1 LEU 131 HB2 0.00 -0.00 0.03 -0.04 1.64 1.63 1im3H1 LEU 131 HB3 0.12 0.04 -0.04 -0.04 1.64 1.72 1im3H1 LEU 131 HG 0.15 0.03 -0.01 -0.04 1.64 1.77 1im3H1 LEU 131 HD13 0.04 0.01 -0.42 -0.04 0.93 0.52 1im3H1 LEU 131 HD23 0.26 -0.01 -0.09 -0.04 0.89 1.00 1im3H1 ARG 132 H 0.10 0.30 0.21 -0.55 8.46 8.52 1im3H1 ARG 132 HA 0.07 0.30 1.02 -0.75 4.34 4.97 1im3H1 ARG 132 HB2 0.05 0.00 -0.11 -0.04 1.90 1.80 1im3H1 ARG 132 HB3 0.06 -0.00 0.06 -0.04 1.80 1.88 1im3H1 ARG 132 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.56 1im3H1 ARG 132 HG3 0.05 -0.00 -0.32 -0.04 1.67 1.36 1im3H1 ARG 132 HD2 -0.00 -0.02 -0.12 -0.04 3.22 3.04 1im3H1 ARG 132 HD3 0.02 0.10 -0.04 -0.04 3.22 3.25 1im3H1 CYS 133 H 0.08 0.47 0.26 -0.55 8.50 8.76 1im3H1 CYS 133 HA 0.11 0.21 0.90 -0.75 4.58 5.05 1im3H1 CYS 133 HB2 0.17 0.02 -0.26 -0.04 2.97 2.86 1im3H1 CYS 133 HB3 0.15 -0.07 -0.01 -0.04 2.97 3.01 1im3H1 VAL 134 H 0.10 0.21 0.12 -0.55 8.24 8.12 1im3H1 VAL 134 HA 0.11 0.16 0.84 -0.75 4.13 4.48 1im3H1 VAL 134 HB 0.08 -0.02 0.14 -0.04 2.12 2.27 1im3H1 VAL 134 HG13 0.07 0.08 -0.00 -0.04 0.97 1.08 1im3H1 VAL 134 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.90 1im3H1 PRO 135 HA 0.17 0.11 0.22 -0.51 4.44 4.44 1im3H1 PRO 135 HB2 0.16 0.08 0.02 -0.04 2.28 2.50 1im3H1 PRO 135 HB3 0.15 -0.17 -0.05 -0.04 2.02 1.91 1im3H1 PRO 135 HG2 0.41 0.17 -0.05 -0.04 2.03 2.52 1im3H1 PRO 135 HG3 0.34 -0.07 -0.13 -0.04 2.03 2.13 1im3H1 PRO 135 HD2 0.17 0.21 0.31 -0.04 3.68 4.34 1im3H1 PRO 135 HD3 0.21 0.07 0.43 -0.04 3.65 4.32 1im3H1 GLU 136 H 0.18 0.25 0.43 -0.55 8.60 8.91 1im3H1 GLU 136 HA 0.08 0.23 0.94 -0.75 4.29 4.79 1im3H1 GLU 136 HB2 0.09 -0.15 0.29 -0.04 2.09 2.27 1im3H1 GLU 136 HB3 0.05 -0.02 0.09 -0.04 1.99 2.07 1im3H1 GLU 136 HG2 0.08 0.08 0.04 -0.04 2.34 2.50 1im3H1 GLU 136 HG3 0.12 0.13 0.23 -0.04 2.34 2.79 1im3H1 LEU 137 H 0.04 0.14 0.11 -0.55 8.37 8.11 1im3H1 LEU 137 HA 0.03 0.39 1.01 -0.75 4.35 5.03 1im3H1 LEU 137 HB2 -0.09 -0.02 0.08 -0.04 1.64 1.57 1im3H1 LEU 137 HB3 -0.04 0.03 0.08 -0.04 1.64 1.67 1im3H1 LEU 137 HG -0.01 -0.08 -0.21 -0.04 1.64 1.30 1im3H1 LEU 137 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 1im3H1 LEU 137 HD23 0.01 0.13 -0.12 -0.04 0.89 0.87