============================================================================= 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 56.736 10.263 -11.883 -99.200 -91.000 TRP6 2 1.020 58.406 9.335 -10.480 -99.200 -91.000 PHE 3 1.000 52.180 9.181 -5.172 -99.200 -91.000 TYR 11 0.840 64.726 7.176 16.543 -99.200 -91.000 PHE 18 1.000 64.975 12.111 17.446 -99.200 -91.000 PHE 30 1.000 55.843 20.278 0.597 -99.200 -91.000 PHE 32 1.000 55.795 15.923 6.718 -99.200 -91.000 TYR 38 0.840 47.738 11.327 21.068 -99.200 -91.000 TYR 46 0.840 50.361 22.183 13.910 -99.200 -91.000 HIS 48 0.900 62.544 24.916 12.010 -99.200 -91.000 PHE 54 1.000 58.027 20.032 -3.436 -99.200 -91.000 TRP 62 1.040 59.055 12.015 6.628 -99.200 -91.000 TRP6 62 1.020 58.146 11.241 4.580 -99.200 -91.000 PHE 73 1.000 53.518 9.532 18.224 -99.200 -91.000 TRP 88 1.040 45.070 9.669 4.773 -99.200 -91.000 TRP6 88 1.020 45.000 10.660 6.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im3P1 PRO 43 HA 0.11 -0.12 0.21 -0.51 4.44 4.13 1im3P1 PRO 43 HB2 0.12 -0.01 0.07 -0.04 2.28 2.42 1im3P1 PRO 43 HB3 0.11 -0.01 -0.01 -0.04 2.02 2.07 1im3P1 PRO 43 HG2 0.08 0.01 0.04 -0.04 2.03 2.11 1im3P1 PRO 43 HG3 0.08 -0.01 0.05 -0.04 2.03 2.11 1im3P1 PRO 43 HD2 0.09 -0.01 0.05 -0.04 3.68 3.77 1im3P1 PRO 43 HD3 0.09 -0.01 0.04 -0.04 3.65 3.72 1im3P1 TRP 44 H 0.01 0.11 0.16 -0.55 7.97 7.70 1im3P1 TRP 44 HA -0.08 0.24 0.86 -0.75 4.62 4.88 1im3P1 TRP 44 HB2 -0.05 0.01 0.10 -0.04 3.23 3.25 1im3P1 TRP 44 HB3 -0.01 0.06 -0.12 -0.04 3.23 3.12 1im3P1 TRP 44 HD1 0.03 0.04 -0.00 -0.04 7.22 7.24 1im3P1 TRP 44 HE1 0.03 0.08 -0.02 -0.04 10.20 10.25 1im3P1 TRP 44 HE3 -0.00 0.02 -0.19 -0.04 7.59 7.37 1im3P1 TRP 44 HZ2 0.02 0.09 -0.08 -0.04 7.44 7.43 1im3P1 TRP 44 HZ3 0.04 -0.00 -0.17 -0.04 7.13 6.95 1im3P1 TRP 44 HH2 0.03 0.02 -0.11 -0.04 7.19 7.08 1im3P1 PHE 45 H 0.00 0.32 0.22 -0.55 8.34 8.33 1im3P1 PHE 45 HA -0.43 0.28 0.75 -0.75 4.62 4.46 1im3P1 PHE 45 HB2 -0.10 0.02 -0.00 -0.04 3.15 3.02 1im3P1 PHE 45 HB3 -0.21 0.07 -0.12 -0.04 3.06 2.76 1im3P1 PHE 45 HD2 0.03 -0.01 -0.48 -0.04 7.28 6.77 1im3P1 PHE 45 HE2 0.06 0.01 -0.14 -0.04 7.38 7.27 1im3P1 PHE 45 HZ 0.05 0.03 -0.12 -0.04 7.32 7.25 1im3P1 GLN 46 H 0.24 0.66 0.41 -0.55 8.47 9.23 1im3P1 GLN 46 HA 0.21 0.13 0.90 -0.75 4.36 4.85 1im3P1 GLN 46 HB2 0.21 0.06 -0.04 -0.04 2.15 2.34 1im3P1 GLN 46 HB3 0.35 -0.03 0.02 -0.04 2.02 2.32 1im3P1 GLN 46 HG2 0.15 -0.03 -0.11 -0.04 2.40 2.37 1im3P1 GLN 46 HG3 0.15 -0.01 -0.64 -0.04 2.39 1.85 1im3P1 GLN 46 HE21 0.08 -0.05 0.07 -0.04 6.97 7.03 1im3P1 GLN 46 HE22 0.11 0.60 0.03 -0.04 7.69 8.39 1im3P1 ILE 47 H 0.20 0.19 0.17 -0.55 8.25 8.26 1im3P1 ILE 47 HA 0.17 0.10 0.85 -0.75 4.18 4.55 1im3P1 ILE 47 HB 0.16 0.01 0.18 -0.04 1.89 2.19 1im3P1 ILE 47 HG12 0.23 0.02 -0.03 -0.04 1.49 1.67 1im3P1 ILE 47 HG13 0.30 -0.07 -0.00 -0.04 1.21 1.39 1im3P1 ILE 47 HG23 0.17 0.02 -0.17 -0.04 0.93 0.91 1im3P1 ILE 47 HD13 0.19 0.01 -0.03 -0.04 0.88 1.01 1im3P1 GLU 48 H 0.06 0.44 0.37 -0.55 8.60 8.92 1im3P1 GLU 48 HA 0.05 0.15 0.73 -0.75 4.29 4.46 1im3P1 GLU 48 HB2 -0.03 -0.07 0.09 -0.04 2.09 2.03 1im3P1 GLU 48 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.93 1im3P1 GLU 48 HG2 0.06 0.02 -0.08 -0.04 2.34 2.31 1im3P1 GLU 48 HG3 0.05 -0.01 -0.06 -0.04 2.34 2.28 1im3P1 ASP 49 H -0.07 0.30 0.37 -0.55 8.40 8.45 1im3P1 ASP 49 HA -0.01 0.25 0.96 -0.75 4.63 5.07 1im3P1 ASP 49 HB2 -0.09 0.04 -0.23 -0.04 2.71 2.39 1im3P1 ASP 49 HB3 -0.24 -0.13 -0.03 -0.04 2.70 2.26 1im3P1 ASN 50 H 0.02 0.18 0.05 -0.55 8.53 8.23 1im3P1 ASN 50 HA 0.15 0.13 0.70 -0.75 4.76 4.99 1im3P1 ASN 50 HB2 0.29 0.13 -0.05 -0.04 2.88 3.22 1im3P1 ASN 50 HB3 0.16 -0.01 -0.02 -0.04 2.79 2.87 1im3P1 ASN 50 HD21 0.17 0.06 -0.24 -0.04 7.03 6.98 1im3P1 ASN 50 HD22 0.16 -0.01 0.03 -0.04 7.74 7.87 1im3P1 ARG 51 H 0.09 0.73 0.40 -0.55 8.46 9.12 1im3P1 ARG 51 HA 0.13 0.21 0.98 -0.75 4.34 4.90 1im3P1 ARG 51 HB2 0.07 -0.02 0.07 -0.04 1.90 1.98 1im3P1 ARG 51 HB3 0.13 0.01 0.07 -0.04 1.80 1.97 1im3P1 ARG 51 HG2 0.06 0.01 0.02 -0.04 1.67 1.73 1im3P1 ARG 51 HG3 0.08 0.10 0.07 -0.04 1.67 1.88 1im3P1 ARG 51 HD2 0.03 0.06 -0.04 -0.04 3.22 3.24 1im3P1 ARG 51 HD3 0.04 -0.29 -0.35 -0.04 3.22 2.58 1im3P1 CYS 52 H 0.16 0.38 0.28 -0.55 8.50 8.76 1im3P1 CYS 52 HA 0.09 0.27 0.87 -0.75 4.58 5.06 1im3P1 CYS 52 HB2 0.10 0.02 0.01 -0.04 2.97 3.05 1im3P1 CYS 52 HB3 0.17 0.03 -0.15 -0.04 2.97 2.98 1im3P1 TYR 53 H -0.13 0.73 0.45 -0.55 8.29 8.80 1im3P1 TYR 53 HA 0.07 -0.13 0.68 -0.75 4.56 4.43 1im3P1 TYR 53 HB2 0.03 -0.06 0.22 -0.04 3.06 3.21 1im3P1 TYR 53 HB3 0.04 0.11 -0.03 -0.04 2.98 3.06 1im3P1 TYR 53 HD2 0.01 -0.01 -0.37 -0.04 7.15 6.74 1im3P1 TYR 53 HE2 -0.27 0.00 -0.13 -0.04 6.85 6.41 1im3P1 ILE 54 H 0.21 0.10 0.20 -0.55 8.25 8.22 1im3P1 ILE 54 HA 0.07 0.40 1.16 -0.75 4.18 5.06 1im3P1 ILE 54 HB 0.08 -0.00 0.07 -0.04 1.89 1.99 1im3P1 ILE 54 HG12 -0.25 0.03 -0.23 -0.04 1.49 1.00 1im3P1 ILE 54 HG13 0.00 -0.14 -0.26 -0.04 1.21 0.78 1im3P1 ILE 54 HG23 0.01 0.01 -0.24 -0.04 0.93 0.67 1im3P1 ILE 54 HD13 -0.06 0.03 -0.17 -0.04 0.88 0.64 1im3P1 ASP 55 H 0.20 0.70 0.17 -0.55 8.40 8.92 1im3P1 ASP 55 HA 0.11 0.11 0.90 -0.75 4.63 5.00 1im3P1 ASP 55 HB2 0.20 0.02 -0.15 -0.04 2.71 2.74 1im3P1 ASP 55 HB3 0.21 0.02 0.06 -0.04 2.70 2.95 1im3P1 ASN 56 H 0.07 0.17 0.07 -0.55 8.53 8.29 1im3P1 ASN 56 HA 0.05 0.04 0.34 -0.75 4.76 4.43 1im3P1 ASN 56 HB2 0.06 -0.05 -0.23 -0.04 2.88 2.61 1im3P1 ASN 56 HB3 0.07 0.17 0.22 -0.04 2.79 3.21 1im3P1 ASN 56 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1im3P1 ASN 56 HD22 0.04 0.03 0.12 -0.04 7.74 7.89 1im3P1 GLY 57 H 0.04 0.06 -0.09 -0.55 8.43 7.89 1im3P1 GLY 57 HA2 0.02 0.03 0.18 -0.51 4.01 3.73 1im3P1 GLY 57 HA3 0.03 0.10 0.37 -0.51 4.01 3.99 1im3P1 LYS 58 H 0.06 0.01 -0.57 -0.55 8.42 7.37 1im3P1 LYS 58 HA -0.07 0.29 0.74 -0.75 4.32 4.52 1im3P1 LYS 58 HB2 0.18 0.14 -0.06 -0.04 1.87 2.08 1im3P1 LYS 58 HB3 -0.11 -0.13 -0.19 -0.04 1.79 1.32 1im3P1 LYS 58 HG2 -0.02 0.02 -0.31 -0.04 1.46 1.11 1im3P1 LYS 58 HG3 0.04 0.16 -0.46 -0.04 1.46 1.16 1im3P1 LYS 58 HD2 0.11 0.03 -0.05 -0.04 1.69 1.75 1im3P1 LYS 58 HD3 -0.01 -0.14 -0.07 -0.04 1.68 1.42 1im3P1 LYS 58 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1im3P1 LYS 58 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 1im3P1 LEU 59 H -0.20 0.74 0.15 -0.55 8.37 8.51 1im3P1 LEU 59 HA -0.16 0.18 0.86 -0.75 4.35 4.48 1im3P1 LEU 59 HB2 -0.48 -0.01 -0.12 -0.04 1.64 1.00 1im3P1 LEU 59 HB3 -0.22 0.06 0.01 -0.04 1.64 1.45 1im3P1 LEU 59 HG -0.11 -0.04 -0.45 -0.04 1.64 1.00 1im3P1 LEU 59 HD13 -0.17 0.01 -0.15 -0.04 0.93 0.58 1im3P1 LEU 59 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 1im3P1 PHE 60 H -0.14 0.56 0.32 -0.55 8.34 8.52 1im3P1 PHE 60 HA -0.17 0.35 0.83 -0.75 4.62 4.88 1im3P1 PHE 60 HB2 -1.50 -0.01 0.15 -0.04 3.15 1.75 1im3P1 PHE 60 HB3 -0.48 0.03 0.02 -0.04 3.06 2.59 1im3P1 PHE 60 HD2 -0.17 0.08 -0.14 -0.04 7.28 7.01 1im3P1 PHE 60 HE2 0.01 0.08 -0.05 -0.04 7.38 7.38 1im3P1 PHE 60 HZ 0.02 0.07 -0.01 -0.04 7.32 7.36 1im3P1 ALA 61 H 0.05 0.54 0.22 -0.55 8.40 8.66 1im3P1 ALA 61 HA 0.13 0.22 1.04 -0.75 4.34 4.98 1im3P1 ALA 61 HB3 0.25 -0.01 -0.07 -0.04 1.41 1.53 1im3P1 ARG 62 H 0.11 0.56 0.29 -0.55 8.46 8.87 1im3P1 ARG 62 HA -0.18 0.36 0.98 -0.75 4.34 4.75 1im3P1 ARG 62 HB2 0.00 -0.02 -0.07 -0.04 1.90 1.77 1im3P1 ARG 62 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.70 1im3P1 ARG 62 HG2 -0.23 -0.06 -0.14 -0.04 1.67 1.19 1im3P1 ARG 62 HG3 -0.19 0.21 0.20 -0.04 1.67 1.85 1im3P1 ARG 62 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 1im3P1 ARG 62 HD3 -0.08 0.00 -0.04 -0.04 3.22 3.07 1im3P1 GLY 63 H -1.23 0.63 0.42 -0.55 8.43 7.70 1im3P1 GLY 63 HA2 -0.64 -0.03 0.24 -0.51 4.01 3.07 1im3P1 GLY 63 HA3 -1.97 0.08 0.32 -0.51 4.01 1.93 1im3P1 SER 64 H -0.56 0.50 0.43 -0.55 8.46 8.28 1im3P1 SER 64 HA -0.36 0.25 0.97 -0.75 4.49 4.59 1im3P1 SER 64 HB2 -0.25 0.10 -0.06 -0.04 3.95 3.69 1im3P1 SER 64 HB3 -0.18 -0.11 0.04 -0.04 3.93 3.64 1im3P1 ILE 65 H 0.00 0.54 0.40 -0.55 8.25 8.64 1im3P1 ILE 65 HA 0.10 0.16 1.05 -0.75 4.18 4.74 1im3P1 ILE 65 HB 0.15 -0.01 0.10 -0.04 1.89 2.09 1im3P1 ILE 65 HG12 0.23 0.01 0.06 -0.04 1.49 1.74 1im3P1 ILE 65 HG13 0.42 -0.07 -0.52 -0.04 1.21 0.99 1im3P1 ILE 65 HG23 0.07 -0.00 -0.26 -0.04 0.93 0.70 1im3P1 ILE 65 HD13 0.18 -0.00 -0.14 -0.04 0.88 0.88 1im3P1 VAL 66 H 0.10 0.64 0.43 -0.55 8.24 8.86 1im3P1 VAL 66 HA -0.05 0.30 1.11 -0.75 4.13 4.74 1im3P1 VAL 66 HB 0.18 0.07 0.09 -0.04 2.12 2.42 1im3P1 VAL 66 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 1im3P1 VAL 66 HG23 0.25 0.03 0.11 -0.04 0.95 1.29 1im3P1 GLY 67 H -0.32 0.91 0.38 -0.55 8.43 8.85 1im3P1 GLY 67 HA2 -2.89 -0.01 0.28 -0.51 4.01 0.88 1im3P1 GLY 67 HA3 -0.79 0.10 0.62 -0.51 4.01 3.44 1im3P1 ASN 68 H -1.08 0.24 0.16 -0.55 8.53 7.31 1im3P1 ASN 68 HA -0.16 0.47 0.83 -0.75 4.76 5.15 1im3P1 ASN 68 HB2 0.04 -0.01 0.25 -0.04 2.88 3.13 1im3P1 ASN 68 HB3 0.15 0.06 0.09 -0.04 2.79 3.06 1im3P1 ASN 68 HD21 0.32 0.02 0.04 -0.04 7.03 7.37 1im3P1 ASN 68 HD22 0.26 0.04 0.06 -0.04 7.74 8.06 1im3P1 MET 69 H -0.14 0.12 -0.45 -0.55 8.47 7.45 1im3P1 MET 69 HA 0.03 0.04 0.41 -0.75 4.52 4.24 1im3P1 MET 69 HB2 0.26 0.02 -0.14 -0.04 2.15 2.25 1im3P1 MET 69 HB3 0.10 -0.01 0.07 -0.04 2.03 2.15 1im3P1 MET 69 HG2 -0.03 -0.04 -0.09 -0.04 2.63 2.43 1im3P1 MET 69 HG3 -0.02 0.05 -0.12 -0.04 2.56 2.43 1im3P1 MET 69 HE3 0.13 0.01 -0.28 -0.04 2.10 1.91 1im3P1 SER 70 H 0.10 0.10 0.27 -0.55 8.46 8.39 1im3P1 SER 70 HA 0.16 0.09 0.78 -0.75 4.49 4.76 1im3P1 SER 70 HB2 0.09 0.02 0.13 -0.04 3.95 4.14 1im3P1 SER 70 HB3 0.07 0.08 0.11 -0.04 3.93 4.15 1im3P1 ARG 71 H 0.14 0.05 0.13 -0.55 8.46 8.23 1im3P1 ARG 71 HA 0.00 0.21 0.62 -0.75 4.34 4.42 1im3P1 ARG 71 HB2 -0.11 0.05 0.09 -0.04 1.90 1.89 1im3P1 ARG 71 HB3 0.02 0.12 -0.13 -0.04 1.80 1.77 1im3P1 ARG 71 HG2 0.01 -0.15 0.01 -0.04 1.67 1.50 1im3P1 ARG 71 HG3 -0.06 -0.05 -0.21 -0.04 1.67 1.30 1im3P1 ARG 71 HD2 -0.06 0.05 -0.09 -0.04 3.22 3.08 1im3P1 ARG 71 HD3 -0.01 0.05 -0.08 -0.04 3.22 3.14 1im3P1 PHE 72 H -0.49 0.32 0.18 -0.55 8.34 7.80 1im3P1 PHE 72 HA -0.23 0.26 0.83 -0.75 4.62 4.73 1im3P1 PHE 72 HB2 -0.26 0.03 -0.01 -0.04 3.15 2.86 1im3P1 PHE 72 HB3 -0.59 -0.01 -0.36 -0.04 3.06 2.05 1im3P1 PHE 72 HD2 -1.04 -0.02 -0.32 -0.04 7.28 5.85 1im3P1 PHE 72 HE2 -0.19 0.01 -0.10 -0.04 7.38 7.06 1im3P1 PHE 72 HZ -0.11 0.04 -0.08 -0.04 7.32 7.13 1im3P1 VAL 73 H -0.09 0.43 0.24 -0.55 8.24 8.27 1im3P1 VAL 73 HA -0.47 0.16 0.74 -0.75 4.13 3.81 1im3P1 VAL 73 HB -0.20 -0.10 0.07 -0.04 2.12 1.85 1im3P1 VAL 73 HG13 -0.20 0.02 -0.17 -0.04 0.97 0.59 1im3P1 VAL 73 HG23 -0.23 0.01 -0.18 -0.04 0.95 0.51 1im3P1 PHE 74 H 0.03 0.23 0.07 -0.55 8.34 8.11 1im3P1 PHE 74 HA -0.16 0.12 0.76 -0.75 4.62 4.59 1im3P1 PHE 74 HB2 0.20 -0.02 -0.04 -0.04 3.15 3.25 1im3P1 PHE 74 HB3 0.01 0.02 0.14 -0.04 3.06 3.18 1im3P1 PHE 74 HD2 -0.22 -0.00 -0.10 -0.04 7.28 6.92 1im3P1 PHE 74 HE2 -0.94 -0.02 -0.14 -0.04 7.38 6.23 1im3P1 PHE 74 HZ -0.74 -0.02 -0.14 -0.04 7.32 6.38 1im3P1 ASP 75 H -0.60 0.52 0.11 -0.55 8.40 7.88 1im3P1 ASP 75 HA -0.36 0.22 0.95 -0.75 4.63 4.69 1im3P1 ASP 75 HB2 -0.30 -0.07 -0.25 -0.04 2.71 2.04 1im3P1 ASP 75 HB3 -0.47 0.10 0.12 -0.04 2.70 2.41 1im3P1 PRO 76 HA -0.45 0.10 0.73 -0.51 4.44 4.31 1im3P1 PRO 76 HB2 -0.23 0.01 -0.11 -0.04 2.28 1.92 1im3P1 PRO 76 HB3 -0.63 -0.01 -0.04 -0.04 2.02 1.30 1im3P1 PRO 76 HG2 -0.26 0.16 0.06 -0.04 2.03 1.95 1im3P1 PRO 76 HG3 -0.11 -0.03 -0.08 -0.04 2.03 1.77 1im3P1 PRO 76 HD2 -0.35 0.25 0.13 -0.04 3.68 3.68 1im3P1 PRO 76 HD3 -1.09 0.01 -0.31 -0.04 3.65 2.22 1im3P1 LYS 77 H -0.19 0.68 0.42 -0.55 8.42 8.78 1im3P1 LYS 77 HA -0.16 0.14 1.10 -0.75 4.32 4.64 1im3P1 LYS 77 HB2 -0.03 0.06 0.11 -0.04 1.87 1.96 1im3P1 LYS 77 HB3 -0.10 0.01 -0.08 -0.04 1.79 1.58 1im3P1 LYS 77 HG2 -0.01 -0.05 -0.14 -0.04 1.46 1.22 1im3P1 LYS 77 HG3 -0.13 0.00 -0.18 -0.04 1.46 1.11 1im3P1 LYS 77 HD2 -0.26 0.16 -0.24 -0.04 1.69 1.30 1im3P1 LYS 77 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.51 1im3P1 LYS 77 HE2 -0.34 -0.01 -0.06 -0.04 2.99 2.54 1im3P1 LYS 77 HE3 0.15 -0.04 -0.09 -0.04 2.99 2.97 1im3P1 ALA 78 H -0.18 0.68 0.33 -0.55 8.40 8.69 1im3P1 ALA 78 HA -0.35 0.19 0.84 -0.75 4.34 4.26 1im3P1 ALA 78 HB3 -0.23 -0.01 0.06 -0.04 1.41 1.19 1im3P1 ASP 79 H -0.65 0.76 0.33 -0.55 8.40 8.29 1im3P1 ASP 79 HA -0.36 0.18 0.89 -0.75 4.63 4.59 1im3P1 ASP 79 HB2 -0.18 0.05 -0.13 -0.04 2.71 2.40 1im3P1 ASP 79 HB3 -0.22 -0.09 0.13 -0.04 2.70 2.48 1im3P1 TYR 80 H -0.25 0.68 0.16 -0.55 8.29 8.33 1im3P1 TYR 80 HA -0.11 0.25 0.83 -0.75 4.56 4.77 1im3P1 TYR 80 HB2 -0.04 0.16 0.09 -0.04 3.06 3.22 1im3P1 TYR 80 HB3 -0.03 0.01 0.15 -0.04 2.98 3.07 1im3P1 TYR 80 HD2 -0.06 0.10 -0.37 -0.04 7.15 6.78 1im3P1 TYR 80 HE2 0.06 -0.00 -0.17 -0.04 6.85 6.69 1im3P1 GLY 81 H -0.06 -0.07 -0.46 -0.55 8.43 7.30 1im3P1 GLY 81 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.75 1im3P1 GLY 81 HA3 0.01 0.19 0.59 -0.51 4.01 4.29 1im3P1 GLY 82 H -0.05 0.07 -0.02 -0.55 8.43 7.89 1im3P1 GLY 82 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 1im3P1 GLY 82 HA3 -0.02 0.24 0.71 -0.51 4.01 4.43 1im3P1 VAL 83 H 0.02 0.34 -0.45 -0.55 8.24 7.59 1im3P1 VAL 83 HA -0.03 0.20 0.91 -0.75 4.13 4.46 1im3P1 VAL 83 HB 0.02 0.02 -0.07 -0.04 2.12 2.04 1im3P1 VAL 83 HG13 0.10 0.02 -0.12 -0.04 0.97 0.93 1im3P1 VAL 83 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 1im3P1 GLY 84 H -0.05 0.21 0.12 -0.55 8.43 8.17 1im3P1 GLY 84 HA2 -0.44 0.08 0.62 -0.51 4.01 3.76 1im3P1 GLY 84 HA3 -0.31 0.23 0.49 -0.51 4.01 3.91 1im3P1 GLU 85 H -0.27 0.45 0.33 -0.55 8.60 8.57 1im3P1 GLU 85 HA -0.03 0.07 0.51 -0.75 4.29 4.09 1im3P1 GLU 85 HB2 0.06 0.03 0.13 -0.04 2.09 2.26 1im3P1 GLU 85 HB3 0.07 0.14 0.02 -0.04 1.99 2.17 1im3P1 GLU 85 HG2 0.07 -0.09 -0.21 -0.04 2.34 2.06 1im3P1 GLU 85 HG3 0.02 0.00 -0.16 -0.04 2.34 2.17 1im3P1 ASN 86 H -0.01 0.12 0.17 -0.55 8.53 8.26 1im3P1 ASN 86 HA -0.18 0.12 0.66 -0.75 4.76 4.60 1im3P1 ASN 86 HB2 -0.03 -0.05 0.12 -0.04 2.88 2.88 1im3P1 ASN 86 HB3 -0.50 0.14 0.00 -0.04 2.79 2.39 1im3P1 ASN 86 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.92 1im3P1 ASN 86 HD22 0.02 -0.00 0.01 -0.04 7.74 7.72 1im3P1 LEU 87 H -0.29 0.84 0.42 -0.55 8.37 8.79 1im3P1 LEU 87 HA -0.05 0.13 0.83 -0.75 4.35 4.50 1im3P1 LEU 87 HB2 -0.14 0.03 -0.14 -0.04 1.64 1.35 1im3P1 LEU 87 HB3 -0.03 -0.01 -0.11 -0.04 1.64 1.44 1im3P1 LEU 87 HG -0.03 -0.07 -0.23 -0.04 1.64 1.28 1im3P1 LEU 87 HD13 0.14 -0.01 -0.28 -0.04 0.93 0.73 1im3P1 LEU 87 HD23 0.11 0.02 -0.06 -0.04 0.89 0.92 1im3P1 TYR 88 H 0.10 0.21 0.10 -0.55 8.29 8.15 1im3P1 TYR 88 HA 0.01 0.16 0.90 -0.75 4.56 4.87 1im3P1 TYR 88 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 1im3P1 TYR 88 HB3 0.00 0.02 -0.01 -0.04 2.98 2.95 1im3P1 TYR 88 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.06 1im3P1 TYR 88 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.72 1im3P1 VAL 89 H 0.10 0.22 0.11 -0.55 8.24 8.13 1im3P1 VAL 89 HA 0.09 0.20 1.01 -0.75 4.13 4.68 1im3P1 VAL 89 HB 0.09 -0.02 0.05 -0.04 2.12 2.19 1im3P1 VAL 89 HG13 0.13 0.01 -0.21 -0.04 0.97 0.86 1im3P1 VAL 89 HG23 0.12 0.03 -0.17 -0.04 0.95 0.90 1im3P1 HIS 90 H 0.15 0.13 0.18 -0.55 8.41 8.33 1im3P1 HIS 90 HA 0.03 0.11 0.49 -0.75 4.63 4.51 1im3P1 HIS 90 HB2 0.01 0.10 0.17 -0.04 3.26 3.50 1im3P1 HIS 90 HB3 0.00 -0.03 0.14 -0.04 3.20 3.27 1im3P1 HIS 90 HD2 0.01 0.06 0.06 -0.04 6.97 7.05 1im3P1 HIS 90 HE1 0.01 0.07 0.04 -0.04 7.75 7.82 1im3P1 ALA 91 H -0.51 0.16 0.20 -0.55 8.40 7.71 1im3P1 ALA 91 HA -0.01 0.13 0.36 -0.75 4.34 4.07 1im3P1 ALA 91 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 1im3P1 ASP 92 H 0.73 0.00 -0.30 -0.55 8.40 8.29 1im3P1 ASP 92 HA 0.09 0.14 0.47 -0.75 4.63 4.58 1im3P1 ASP 92 HB2 0.07 -0.04 0.02 -0.04 2.71 2.71 1im3P1 ASP 92 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 1im3P1 ASP 93 H 0.11 0.42 -0.35 -0.55 8.40 8.03 1im3P1 ASP 93 HA 0.02 0.21 0.56 -0.75 4.63 4.67 1im3P1 ASP 93 HB2 0.04 0.09 0.02 -0.04 2.71 2.82 1im3P1 ASP 93 HB3 0.04 -0.18 -0.22 -0.04 2.70 2.30 1im3P1 VAL 94 H -0.01 0.45 -0.54 -0.55 8.24 7.59 1im3P1 VAL 94 HA -0.13 0.21 1.01 -0.75 4.13 4.46 1im3P1 VAL 94 HB -0.07 0.03 0.05 -0.04 2.12 2.10 1im3P1 VAL 94 HG13 -0.25 -0.02 -0.20 -0.04 0.97 0.45 1im3P1 VAL 94 HG23 -0.48 -0.03 -0.25 -0.04 0.95 0.15 1im3P1 GLU 95 H -0.08 0.88 0.32 -0.55 8.60 9.18 1im3P1 GLU 95 HA -0.02 0.20 1.04 -0.75 4.29 4.76 1im3P1 GLU 95 HB2 -0.05 -0.07 0.07 -0.04 2.09 2.00 1im3P1 GLU 95 HB3 -0.04 0.00 -0.05 -0.04 1.99 1.87 1im3P1 GLU 95 HG2 -0.01 0.09 -0.12 -0.04 2.34 2.26 1im3P1 GLU 95 HG3 -0.02 -0.02 -0.40 -0.04 2.34 1.86 1im3P1 PHE 96 H 0.05 0.26 0.16 -0.55 8.34 8.25 1im3P1 PHE 96 HA -0.25 0.27 1.11 -0.75 4.62 4.99 1im3P1 PHE 96 HB2 -0.87 -0.05 -0.10 -0.04 3.15 2.09 1im3P1 PHE 96 HB3 -0.10 0.00 0.09 -0.04 3.06 3.01 1im3P1 PHE 96 HD2 -0.12 0.02 -0.07 -0.04 7.28 7.07 1im3P1 PHE 96 HE2 0.03 0.05 -0.24 -0.04 7.38 7.18 1im3P1 PHE 96 HZ 0.06 -0.08 -0.75 -0.04 7.32 6.51 1im3P1 VAL 97 H -0.50 0.75 0.25 -0.55 8.24 8.19 1im3P1 VAL 97 HA -0.30 0.21 0.90 -0.75 4.13 4.18 1im3P1 VAL 97 HB -0.22 -0.18 0.23 -0.04 2.12 1.91 1im3P1 VAL 97 HG13 -0.14 0.04 -0.02 -0.04 0.97 0.81 1im3P1 VAL 97 HG23 -0.12 0.01 -0.15 -0.04 0.95 0.65 1im3P1 PRO 98 HA -0.60 0.08 0.42 -0.51 4.44 3.83 1im3P1 PRO 98 HB2 -0.10 -0.00 0.09 -0.04 2.28 2.23 1im3P1 PRO 98 HB3 -0.00 0.08 0.15 -0.04 2.02 2.20 1im3P1 PRO 98 HG2 -0.01 0.02 0.10 -0.04 2.03 2.09 1im3P1 PRO 98 HG3 0.05 0.05 0.06 -0.04 2.03 2.15 1im3P1 PRO 98 HD2 -0.19 0.08 0.20 -0.04 3.68 3.73 1im3P1 PRO 98 HD3 -0.31 0.27 0.06 -0.04 3.65 3.64 1im3P1 GLY 99 H -0.10 0.71 0.19 -0.55 8.43 8.69 1im3P1 GLY 99 HA2 -0.05 -0.02 0.20 -0.51 4.01 3.63 1im3P1 GLY 99 HA3 -0.05 0.03 0.41 -0.51 4.01 3.90 1im3P1 GLU 100 H -0.24 0.52 -0.32 -0.55 8.60 8.02 1im3P1 GLU 100 HA -0.06 0.21 1.24 -0.75 4.29 4.92 1im3P1 GLU 100 HB2 -0.14 0.02 0.09 -0.04 2.09 2.02 1im3P1 GLU 100 HB3 -0.06 -0.09 -0.01 -0.04 1.99 1.79 1im3P1 GLU 100 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 1im3P1 GLU 100 HG3 -0.04 0.05 -0.24 -0.04 2.34 2.07 1im3P1 SER 101 H -0.25 0.42 0.35 -0.55 8.46 8.43 1im3P1 SER 101 HA -0.07 0.14 0.85 -0.75 4.49 4.65 1im3P1 SER 101 HB2 -0.05 0.01 0.12 -0.04 3.95 3.99 1im3P1 SER 101 HB3 -0.05 0.05 -0.23 -0.04 3.93 3.66 1im3P1 LEU 102 H 0.01 0.63 0.35 -0.55 8.37 8.82 1im3P1 LEU 102 HA 0.01 0.23 0.94 -0.75 4.35 4.78 1im3P1 LEU 102 HB2 0.10 -0.02 -0.20 -0.04 1.64 1.48 1im3P1 LEU 102 HB3 0.11 -0.05 0.08 -0.04 1.64 1.74 1im3P1 LEU 102 HG -0.21 -0.05 -0.16 -0.04 1.64 1.17 1im3P1 LEU 102 HD13 0.23 -0.01 -0.30 -0.04 0.93 0.81 1im3P1 LEU 102 HD23 -0.64 0.02 -0.14 -0.04 0.89 0.09 1im3P1 LYS 103 H -0.03 0.80 0.36 -0.55 8.42 9.00 1im3P1 LYS 103 HA -0.10 0.17 1.10 -0.75 4.32 4.73 1im3P1 LYS 103 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 1im3P1 LYS 103 HB3 -0.16 0.09 0.11 -0.04 1.79 1.79 1im3P1 LYS 103 HG2 -0.14 -0.04 0.09 -0.04 1.46 1.33 1im3P1 LYS 103 HG3 -0.07 -0.10 -0.35 -0.04 1.46 0.90 1im3P1 LYS 103 HD2 -0.07 0.01 -0.08 -0.04 1.69 1.50 1im3P1 LYS 103 HD3 -0.09 0.03 -0.04 -0.04 1.68 1.53 1im3P1 LYS 103 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.79 1im3P1 LYS 103 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.80 1im3P1 TRP 104 H -0.44 0.49 0.33 -0.55 7.97 7.80 1im3P1 TRP 104 HA -0.22 0.34 1.13 -0.75 4.62 5.11 1im3P1 TRP 104 HB2 -0.24 0.03 0.10 -0.04 3.23 3.08 1im3P1 TRP 104 HB3 -0.56 -0.03 -0.09 -0.04 3.23 2.51 1im3P1 TRP 104 HD1 0.10 0.11 -0.38 -0.04 7.22 7.01 1im3P1 TRP 104 HE1 0.11 0.04 -0.38 -0.04 10.20 9.94 1im3P1 TRP 104 HE3 -0.04 -0.05 -0.38 -0.04 7.59 7.08 1im3P1 TRP 104 HZ2 0.08 0.03 -0.03 -0.04 7.44 7.48 1im3P1 TRP 104 HZ3 0.04 0.04 -0.24 -0.04 7.13 6.93 1im3P1 TRP 104 HH2 0.06 0.05 -0.08 -0.04 7.19 7.17 1im3P1 ASN 105 H 0.09 0.75 0.18 -0.55 8.53 9.01 1im3P1 ASN 105 HA 0.04 0.13 0.81 -0.75 4.76 4.98 1im3P1 ASN 105 HB2 -0.03 0.01 -0.16 -0.04 2.88 2.66 1im3P1 ASN 105 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1im3P1 ASN 105 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 1im3P1 ASN 105 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1im3P1 VAL 106 H 0.22 0.48 0.22 -0.55 8.24 8.61 1im3P1 VAL 106 HA 0.02 -0.01 0.58 -0.75 4.13 3.97 1im3P1 VAL 106 HB 0.11 -0.12 0.18 -0.04 2.12 2.24 1im3P1 VAL 106 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.75 1im3P1 VAL 106 HG23 0.21 0.00 0.00 -0.04 0.95 1.13 1im3P1 ARG 107 H -0.10 0.17 0.28 -0.55 8.46 8.26 1im3P1 ARG 107 HA -0.71 0.15 1.03 -0.75 4.34 4.06 1im3P1 ARG 107 HB2 -0.07 -0.02 0.08 -0.04 1.90 1.85 1im3P1 ARG 107 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.71 1im3P1 ARG 107 HG2 0.23 -0.03 -0.10 -0.04 1.67 1.74 1im3P1 ARG 107 HG3 0.04 0.09 -0.64 -0.04 1.67 1.12 1im3P1 ARG 107 HD2 0.07 -0.04 -0.04 -0.04 3.22 3.16 1im3P1 ARG 107 HD3 0.08 -0.02 -0.06 -0.04 3.22 3.17 1im3P1 ASN 108 H -1.88 0.15 0.09 -0.55 8.53 6.35 1im3P1 ASN 108 HA -0.41 0.03 0.26 -0.75 4.76 3.88 1im3P1 ASN 108 HB2 -0.12 0.07 -0.21 -0.04 2.88 2.58 1im3P1 ASN 108 HB3 -0.08 -0.00 0.24 -0.04 2.79 2.91 1im3P1 ASN 108 HD21 0.17 0.02 -0.03 -0.04 7.03 7.14 1im3P1 ASN 108 HD22 0.02 -0.00 -0.13 -0.04 7.74 7.59 1im3P1 LEU 109 H -0.40 0.35 -0.26 -0.55 8.37 7.52 1im3P1 LEU 109 HA -0.08 0.12 0.72 -0.75 4.35 4.35 1im3P1 LEU 109 HB2 -0.11 -0.03 -0.03 -0.04 1.64 1.43 1im3P1 LEU 109 HB3 -0.15 -0.09 0.08 -0.04 1.64 1.44 1im3P1 LEU 109 HG -0.02 0.19 -0.19 -0.04 1.64 1.58 1im3P1 LEU 109 HD13 0.02 -0.01 0.10 -0.04 0.93 0.99 1im3P1 LEU 109 HD23 -0.00 -0.05 -0.14 -0.04 0.89 0.65 1im3P1 ASP 110 H -0.03 0.15 0.23 -0.55 8.40 8.20 1im3P1 ASP 110 HA -0.03 0.22 0.53 -0.75 4.63 4.60 1im3P1 ASP 110 HB2 0.01 -0.06 0.15 -0.04 2.71 2.77 1im3P1 ASP 110 HB3 0.01 0.04 0.08 -0.04 2.70 2.80 1im3P1 VAL 111 H -0.01 0.55 0.29 -0.55 8.24 8.52 1im3P1 VAL 111 HA 0.11 0.10 0.63 -0.75 4.13 4.22 1im3P1 VAL 111 HB 0.13 -0.05 0.02 -0.04 2.12 2.17 1im3P1 VAL 111 HG13 -0.15 0.03 -0.27 -0.04 0.97 0.54 1im3P1 VAL 111 HG23 -0.22 0.00 -0.36 -0.04 0.95 0.33 1im3P1 MET 112 H 0.29 0.09 0.08 -0.55 8.47 8.39 1im3P1 MET 112 HA 0.05 0.25 0.77 -0.75 4.52 4.83 1im3P1 MET 112 HB2 -0.03 -0.04 0.02 -0.04 2.15 2.07 1im3P1 MET 112 HB3 -0.08 -0.02 0.08 -0.04 2.03 1.96 1im3P1 MET 112 HG2 0.02 0.07 -0.04 -0.04 2.63 2.64 1im3P1 MET 112 HG3 0.12 -0.02 -0.07 -0.04 2.56 2.54 1im3P1 MET 112 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 1im3P1 PRO 113 HA 0.07 0.09 0.40 -0.51 4.44 4.50 1im3P1 PRO 113 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 1im3P1 PRO 113 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 1im3P1 PRO 113 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1im3P1 PRO 113 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1im3P1 PRO 113 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 1im3P1 PRO 113 HD3 0.02 0.20 0.27 -0.04 3.65 4.09 1im3P1 ILE 114 H -0.07 0.05 -0.24 -0.55 8.25 7.44 1im3P1 ILE 114 HA -0.00 0.11 0.30 -0.75 4.18 3.82 1im3P1 ILE 114 HB -0.68 -0.04 -0.13 -0.04 1.89 1.00 1im3P1 ILE 114 HG12 -0.12 0.04 0.01 -0.04 1.49 1.38 1im3P1 ILE 114 HG13 -0.18 -0.12 0.05 -0.04 1.21 0.92 1im3P1 ILE 114 HG23 -0.08 0.02 0.09 -0.04 0.93 0.92 1im3P1 ILE 114 HD13 -0.33 0.01 -0.02 -0.04 0.88 0.50 1im3P1 PHE 115 H 0.26 0.31 -0.87 -0.55 8.34 7.49 1im3P1 PHE 115 HA 0.40 -0.11 0.24 -0.75 4.62 4.39 1im3P1 PHE 115 HB2 0.16 0.15 0.06 -0.04 3.15 3.48 1im3P1 PHE 115 HB3 0.10 0.00 -0.01 -0.04 3.06 3.11 1im3P1 PHE 115 HD2 0.12 0.00 -0.30 -0.04 7.28 7.06 1im3P1 PHE 115 HE2 0.02 -0.02 -0.24 -0.04 7.38 7.11 1im3P1 PHE 115 HZ 0.00 -0.04 -0.22 -0.04 7.32 7.02 1im3P1 GLU 116 H -0.23 0.38 0.38 -0.55 8.60 8.58 1im3P1 GLU 116 HA 0.09 0.17 0.88 -0.75 4.29 4.67 1im3P1 GLU 116 HB2 -0.06 0.13 0.24 -0.04 2.09 2.36 1im3P1 GLU 116 HB3 -0.02 -0.10 0.01 -0.04 1.99 1.84 1im3P1 GLU 116 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 1im3P1 GLU 116 HG3 0.05 0.19 -0.11 -0.04 2.34 2.43 1im3P1 THR 117 H -0.32 0.31 0.37 -0.55 8.28 8.09 1im3P1 THR 117 HA 0.09 0.30 1.02 -0.75 4.39 5.05 1im3P1 THR 117 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1im3P1 THR 117 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.93 1im3P1 LEU 118 H 0.09 0.68 0.30 -0.55 8.37 8.89 1im3P1 LEU 118 HA 0.03 0.23 0.97 -0.75 4.35 4.83 1im3P1 LEU 118 HB2 0.28 -0.00 -0.04 -0.04 1.64 1.83 1im3P1 LEU 118 HB3 0.14 -0.02 0.15 -0.04 1.64 1.87 1im3P1 LEU 118 HG -0.01 -0.04 -0.46 -0.04 1.64 1.10 1im3P1 LEU 118 HD13 0.04 0.06 -0.09 -0.04 0.93 0.90 1im3P1 LEU 118 HD23 0.10 -0.01 -0.18 -0.04 0.89 0.76 1im3P1 ALA 119 H -0.07 0.65 0.20 -0.55 8.40 8.63 1im3P1 ALA 119 HA 0.08 0.20 0.85 -0.75 4.34 4.72 1im3P1 ALA 119 HB3 0.11 -0.02 -0.02 -0.04 1.41 1.44 1im3P1 LEU 120 H 0.02 0.77 0.21 -0.55 8.37 8.83 1im3P1 LEU 120 HA -0.38 0.14 0.98 -0.75 4.35 4.34 1im3P1 LEU 120 HB2 -0.23 -0.02 -0.21 -0.04 1.64 1.15 1im3P1 LEU 120 HB3 -0.18 -0.06 0.07 -0.04 1.64 1.43 1im3P1 LEU 120 HG -0.61 0.02 -0.35 -0.04 1.64 0.66 1im3P1 LEU 120 HD13 -1.16 0.01 -0.22 -0.04 0.93 -0.49 1im3P1 LEU 120 HD23 -0.85 -0.00 -0.18 -0.04 0.89 -0.18 1im3P1 ARG 121 H -0.61 0.57 0.20 -0.55 8.46 8.06 1im3P1 ARG 121 HA -1.11 0.16 0.86 -0.75 4.34 3.49 1im3P1 ARG 121 HB2 -2.46 -0.04 0.01 -0.04 1.90 -0.64 1im3P1 ARG 121 HB3 -0.86 0.12 0.17 -0.04 1.80 1.18 1im3P1 ARG 121 HG2 -0.64 -0.03 -0.34 -0.04 1.67 0.61 1im3P1 ARG 121 HG3 -1.24 0.01 -0.08 -0.04 1.67 0.32 1im3P1 ARG 121 HD2 -0.60 -0.01 -0.08 -0.04 3.22 2.49 1im3P1 ARG 121 HD3 -0.45 -0.00 -0.08 -0.04 3.22 2.64 1im3P1 LEU 122 H -0.49 0.69 0.39 -0.55 8.37 8.41 1im3P1 LEU 122 HA -0.31 0.26 1.02 -0.75 4.35 4.57 1im3P1 LEU 122 HB2 -0.24 0.02 0.05 -0.04 1.64 1.42 1im3P1 LEU 122 HB3 -0.18 -0.03 -0.05 -0.04 1.64 1.33 1im3P1 LEU 122 HG -0.37 0.01 -0.43 -0.04 1.64 0.82 1im3P1 LEU 122 HD13 -0.14 -0.01 -0.16 -0.04 0.93 0.58 1im3P1 LEU 122 HD23 -0.32 0.01 -0.08 -0.04 0.89 0.46 1im3P1 VAL 123 H -0.17 0.43 0.20 -0.55 8.24 8.15 1im3P1 VAL 123 HA -0.16 0.47 0.80 -0.75 4.13 4.48 1im3P1 VAL 123 HB -0.13 0.08 -0.20 -0.04 2.12 1.83 1im3P1 VAL 123 HG13 -0.19 -0.01 -0.18 -0.04 0.97 0.55 1im3P1 VAL 123 HG23 -0.11 -0.05 -0.29 -0.04 0.95 0.46 1im3P1 LEU 124 H -0.16 0.80 0.11 -0.55 8.37 8.57 1im3P1 LEU 124 HA -0.06 0.18 0.94 -0.75 4.35 4.67 1im3P1 LEU 124 HB2 -0.28 0.04 0.03 -0.04 1.64 1.38 1im3P1 LEU 124 HB3 -0.13 -0.01 -0.03 -0.04 1.64 1.42 1im3P1 LEU 124 HG -0.30 0.01 -0.26 -0.04 1.64 1.04 1im3P1 LEU 124 HD13 -0.78 0.01 -0.17 -0.04 0.93 -0.05 1im3P1 LEU 124 HD23 -0.07 0.02 -0.22 -0.04 0.89 0.58 1im3P1 GLN 125 H -0.01 0.57 0.20 -0.55 8.47 8.69 1im3P1 GLN 125 HA 0.01 -0.01 0.34 -0.75 4.36 3.95 1im3P1 GLN 125 HB2 0.04 0.08 -0.39 -0.04 2.15 1.84 1im3P1 GLN 125 HB3 0.04 0.08 0.26 -0.04 2.02 2.36 1im3P1 GLN 125 HG2 0.05 -0.28 0.24 -0.04 2.40 2.37 1im3P1 GLN 125 HG3 0.04 0.11 0.02 -0.04 2.39 2.52 1im3P1 GLN 125 HE21 0.03 0.05 0.05 -0.04 6.97 7.06 1im3P1 GLN 125 HE22 0.03 0.05 0.15 -0.04 7.69 7.87 1im3P1 GLY 126 H -0.05 0.03 -0.78 -0.55 8.43 7.09 1im3P1 GLY 126 HA2 -0.04 -0.02 0.14 -0.51 4.01 3.58 1im3P1 GLY 126 HA3 -0.01 0.18 0.57 -0.51 4.01 4.24 1im3P1 ASP 127 H -0.00 0.72 -0.34 -0.55 8.40 8.24 1im3P1 ASP 127 HA 0.03 0.11 0.72 -0.75 4.63 4.74 1im3P1 ASP 127 HB2 0.10 0.03 0.07 -0.04 2.71 2.86 1im3P1 ASP 127 HB3 0.15 0.03 -0.07 -0.04 2.70 2.77 1im3P1 VAL 128 H 0.02 0.16 0.19 -0.55 8.24 8.06 1im3P1 VAL 128 HA -0.12 0.29 0.87 -0.75 4.13 4.42 1im3P1 VAL 128 HB 0.05 -0.03 0.11 -0.04 2.12 2.21 1im3P1 VAL 128 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1im3P1 VAL 128 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.84 1im3P1 ILE 129 H -0.19 0.67 0.39 -0.55 8.25 8.57 1im3P1 ILE 129 HA 0.13 0.13 0.78 -0.75 4.18 4.47 1im3P1 ILE 129 HB 0.11 0.04 0.00 -0.04 1.89 1.99 1im3P1 ILE 129 HG12 -0.23 0.03 -0.01 -0.04 1.49 1.24 1im3P1 ILE 129 HG13 -0.11 -0.02 -0.19 -0.04 1.21 0.84 1im3P1 ILE 129 HG23 0.13 0.00 -0.30 -0.04 0.93 0.73 1im3P1 ILE 129 HD13 -0.24 -0.01 -0.16 -0.04 0.88 0.44 1im3P1 TRP 130 H 0.33 0.19 0.16 -0.55 7.97 8.10 1im3P1 TRP 130 HA -0.08 0.32 1.12 -0.75 4.62 5.22 1im3P1 TRP 130 HB2 -0.02 -0.03 0.08 -0.04 3.23 3.22 1im3P1 TRP 130 HB3 -0.05 0.04 -0.08 -0.04 3.23 3.10 1im3P1 TRP 130 HD1 -0.03 -0.01 -0.16 -0.04 7.22 6.97 1im3P1 TRP 130 HE1 -0.05 0.01 -0.11 -0.04 10.20 10.01 1im3P1 TRP 130 HE3 -0.10 0.02 -0.22 -0.04 7.59 7.26 1im3P1 TRP 130 HZ2 -0.07 0.00 -0.08 -0.04 7.44 7.25 1im3P1 TRP 130 HZ3 -0.12 -0.01 -0.15 -0.04 7.13 6.80 1im3P1 TRP 130 HH2 -0.10 -0.00 -0.09 -0.04 7.19 6.96 1im3P1 LEU 131 H 0.07 0.65 0.35 -0.55 8.37 8.89 1im3P1 LEU 131 HA 0.13 0.18 0.88 -0.75 4.35 4.78 1im3P1 LEU 131 HB2 0.01 -0.00 0.05 -0.04 1.64 1.65 1im3P1 LEU 131 HB3 0.13 0.04 -0.03 -0.04 1.64 1.73 1im3P1 LEU 131 HG 0.15 0.03 -0.02 -0.04 1.64 1.76 1im3P1 LEU 131 HD13 0.05 0.01 -0.41 -0.04 0.93 0.54 1im3P1 LEU 131 HD23 0.27 -0.01 -0.08 -0.04 0.89 1.04 1im3P1 ARG 132 H 0.11 0.29 0.19 -0.55 8.46 8.49 1im3P1 ARG 132 HA 0.08 0.29 1.00 -0.75 4.34 4.95 1im3P1 ARG 132 HB2 0.06 -0.01 -0.11 -0.04 1.90 1.80 1im3P1 ARG 132 HB3 0.06 -0.00 0.07 -0.04 1.80 1.88 1im3P1 ARG 132 HG2 0.04 -0.02 -0.21 -0.04 1.67 1.45 1im3P1 ARG 132 HG3 0.04 0.02 -0.04 -0.04 1.67 1.65 1im3P1 ARG 132 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.06 1im3P1 ARG 132 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 1im3P1 CYS 133 H 0.08 0.54 0.26 -0.55 8.50 8.84 1im3P1 CYS 133 HA 0.11 0.22 0.95 -0.75 4.58 5.11 1im3P1 CYS 133 HB2 0.18 0.02 -0.25 -0.04 2.97 2.87 1im3P1 CYS 133 HB3 0.15 -0.08 -0.01 -0.04 2.97 3.00 1im3P1 VAL 134 H 0.10 0.22 0.12 -0.55 8.24 8.12 1im3P1 VAL 134 HA 0.11 0.16 0.84 -0.75 4.13 4.48 1im3P1 VAL 134 HB 0.08 -0.01 0.12 -0.04 2.12 2.26 1im3P1 VAL 134 HG13 0.07 0.07 -0.03 -0.04 0.97 1.05 1im3P1 VAL 134 HG23 0.06 -0.02 -0.06 -0.04 0.95 0.89 1im3P1 PRO 135 HA 0.16 0.11 0.21 -0.51 4.44 4.41 1im3P1 PRO 135 HB2 0.15 0.09 -0.02 -0.04 2.28 2.46 1im3P1 PRO 135 HB3 0.15 -0.20 -0.05 -0.04 2.02 1.88 1im3P1 PRO 135 HG2 0.35 0.15 -0.08 -0.04 2.03 2.41 1im3P1 PRO 135 HG3 0.28 -0.06 -0.12 -0.04 2.03 2.09 1im3P1 PRO 135 HD2 0.16 0.23 0.28 -0.04 3.68 4.31 1im3P1 PRO 135 HD3 0.20 0.10 0.41 -0.04 3.65 4.32 1im3P1 GLU 136 H 0.17 0.27 0.48 -0.55 8.60 8.97 1im3P1 GLU 136 HA 0.08 0.15 0.72 -0.75 4.29 4.47 1im3P1 GLU 136 HB2 0.08 -0.02 0.23 -0.04 2.09 2.35 1im3P1 GLU 136 HB3 0.05 -0.01 0.17 -0.04 1.99 2.15 1im3P1 GLU 136 HG2 0.08 0.08 0.07 -0.04 2.34 2.53 1im3P1 GLU 136 HG3 0.12 0.10 0.26 -0.04 2.34 2.77 1im3P1 LEU 137 H 0.18 -0.15 0.20 -0.55 8.37 8.06 1im3P1 LEU 137 HA 0.16 -0.21 0.32 -0.75 4.35 3.86 1im3P1 LEU 137 HB2 0.04 0.39 0.65 -0.04 1.64 2.69 1im3P1 LEU 137 HB3 0.04 -0.02 0.18 -0.04 1.64 1.81 1im3P1 LEU 137 HG 0.08 0.09 -0.30 -0.04 1.64 1.47 1im3P1 LEU 137 HD13 0.05 0.00 0.05 -0.04 0.93 0.98 1im3P1 LEU 137 HD23 0.09 -0.05 0.03 -0.04 0.89 0.92