============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 22.432 45.524 -47.023 -99.200 -91.000 TYR 29 0.840 9.417 30.157 -24.791 -99.200 -91.000 TRP 79 1.040 22.891 43.680 -38.542 -99.200 -91.000 TRP6 79 1.020 21.178 42.978 -39.967 -99.200 -91.000 PHE 86 1.000 26.492 49.241 -42.257 -99.200 -91.000 TYR 88 0.840 28.152 44.605 -31.769 -99.200 -91.000 PHE 89 1.000 24.505 50.558 -30.429 -99.200 -91.000 TRP 120 1.040 8.429 39.755 -43.752 -99.200 -91.000 TRP6 120 1.020 7.374 38.823 -41.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iR1 GLN 7 HA 0.08 -0.03 0.15 -0.75 4.36 3.80 1s1iR1 GLN 7 HB2 0.05 0.02 0.06 -0.04 2.15 2.24 1s1iR1 GLN 7 HB3 0.05 -0.11 0.13 -0.04 2.02 2.05 1s1iR1 GLN 7 HG2 0.03 -0.02 0.01 -0.04 2.40 2.39 1s1iR1 GLN 7 HG3 0.04 -0.01 -0.10 -0.04 2.39 2.27 1s1iR1 GLN 7 HE21 0.04 0.01 -0.03 -0.04 6.97 6.94 1s1iR1 GLN 7 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.57 1s1iR1 GLY 8 H 0.05 0.06 0.05 -0.55 8.43 8.04 1s1iR1 GLY 8 HA2 0.05 0.02 0.44 -0.51 4.01 4.01 1s1iR1 GLY 8 HA3 0.03 -0.04 0.29 -0.51 4.01 3.78 1s1iR1 THR 9 H 0.08 0.12 0.21 -0.55 8.28 8.15 1s1iR1 THR 9 HA 0.17 0.14 0.45 -0.75 4.39 4.39 1s1iR1 THR 9 HB 0.15 0.09 0.18 -0.04 4.32 4.69 1s1iR1 THR 9 HG23 0.12 -0.24 0.13 -0.04 1.22 1.19 1s1iR1 LYS 10 H 0.03 0.02 -0.11 -0.55 8.42 7.80 1s1iR1 LYS 10 HA -0.17 -0.02 0.22 -0.75 4.32 3.60 1s1iR1 LYS 10 HB2 -0.06 0.01 -0.16 -0.04 1.87 1.62 1s1iR1 LYS 10 HB3 -0.12 0.25 0.30 -0.04 1.79 2.18 1s1iR1 LYS 10 HG2 -0.91 -0.01 0.22 -0.04 1.46 0.72 1s1iR1 LYS 10 HG3 -0.27 -0.04 0.11 -0.04 1.46 1.22 1s1iR1 LYS 10 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1s1iR1 LYS 10 HD3 -0.11 -0.04 0.04 -0.04 1.68 1.53 1s1iR1 LYS 10 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.92 1s1iR1 LYS 10 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 1s1iR1 PHE 11 H 0.16 0.10 -0.34 -0.55 8.34 7.72 1s1iR1 PHE 11 HA 0.14 0.18 0.83 -0.75 4.62 5.01 1s1iR1 PHE 11 HB2 0.21 0.03 -0.13 -0.04 3.15 3.23 1s1iR1 PHE 11 HB3 0.27 -0.04 -0.10 -0.04 3.06 3.15 1s1iR1 PHE 11 HD2 0.10 0.18 -0.13 -0.04 7.28 7.39 1s1iR1 PHE 11 HE2 0.06 -0.14 -0.30 -0.04 7.38 6.95 1s1iR1 PHE 11 HZ 0.02 -0.07 -0.06 -0.04 7.32 7.17 1s1iR1 ARG 12 H 0.21 0.06 0.10 -0.55 8.46 8.28 1s1iR1 ARG 12 HA 0.09 0.07 0.43 -0.75 4.34 4.18 1s1iR1 ARG 12 HB2 0.11 -0.02 0.06 -0.04 1.90 2.02 1s1iR1 ARG 12 HB3 0.05 0.07 -0.02 -0.04 1.80 1.86 1s1iR1 ARG 12 HG2 0.05 -0.05 0.00 -0.04 1.67 1.62 1s1iR1 ARG 12 HG3 0.04 0.01 0.01 -0.04 1.67 1.70 1s1iR1 ARG 12 HD2 0.02 0.04 -0.00 -0.04 3.22 3.23 1s1iR1 ARG 12 HD3 0.03 0.00 -0.04 -0.04 3.22 3.17 1s1iR1 ILE 13 H -0.00 0.23 0.18 -0.55 8.25 8.11 1s1iR1 ILE 13 HA -0.19 0.20 0.92 -0.75 4.18 4.35 1s1iR1 ILE 13 HB -0.21 0.05 -0.15 -0.04 1.89 1.55 1s1iR1 ILE 13 HG12 -2.00 -0.04 0.07 -0.04 1.49 -0.51 1s1iR1 ILE 13 HG13 -1.00 -0.08 0.05 -0.04 1.21 0.14 1s1iR1 ILE 13 HG23 -0.18 0.01 -0.24 -0.04 0.93 0.48 1s1iR1 ILE 13 HD13 -0.70 0.07 0.19 -0.04 0.88 0.40 1s1iR1 SER 14 H -0.22 0.29 0.07 -0.55 8.46 8.06 1s1iR1 SER 14 HA -0.08 0.16 0.84 -0.75 4.49 4.65 1s1iR1 SER 14 HB2 -0.09 -0.03 -0.04 -0.04 3.95 3.74 1s1iR1 SER 14 HB3 -0.06 0.04 -0.03 -0.04 3.93 3.85 1s1iR1 LEU 15 H -0.07 0.15 0.10 -0.55 8.37 8.00 1s1iR1 LEU 15 HA -0.12 0.10 0.59 -0.75 4.35 4.17 1s1iR1 LEU 15 HB2 -0.05 -0.02 0.20 -0.04 1.64 1.73 1s1iR1 LEU 15 HB3 -0.05 -0.03 0.16 -0.04 1.64 1.67 1s1iR1 LEU 15 HG -0.04 0.02 0.04 -0.04 1.64 1.62 1s1iR1 LEU 15 HD13 -0.07 -0.06 -0.36 -0.04 0.93 0.40 1s1iR1 LEU 15 HD23 -0.05 -0.03 0.05 -0.04 0.89 0.82 1s1iR1 GLY 16 H -0.11 0.13 0.26 -0.55 8.43 8.15 1s1iR1 GLY 16 HA2 -0.03 0.06 0.52 -0.51 4.01 4.05 1s1iR1 GLY 16 HA3 -0.05 -0.02 0.28 -0.51 4.01 3.71 1s1iR1 LEU 17 H -0.05 0.17 -0.10 -0.55 8.37 7.85 1s1iR1 LEU 17 HA -0.02 0.36 1.31 -0.75 4.35 5.25 1s1iR1 LEU 17 HB2 -0.02 -0.10 -0.05 -0.04 1.64 1.43 1s1iR1 LEU 17 HB3 -0.01 0.12 -0.12 -0.04 1.64 1.59 1s1iR1 LEU 17 HG -0.01 -0.05 -0.10 -0.04 1.64 1.44 1s1iR1 LEU 17 HD13 -0.00 0.05 0.06 -0.04 0.93 0.99 1s1iR1 LEU 17 HD23 -0.02 -0.07 -0.47 -0.04 0.89 0.30 1s1iR1 PRO 18 HA -0.01 0.02 0.51 -0.51 4.44 4.45 1s1iR1 PRO 18 HB2 -0.00 0.05 0.04 -0.04 2.28 2.33 1s1iR1 PRO 18 HB3 -0.01 0.07 -0.05 -0.04 2.02 1.99 1s1iR1 PRO 18 HG2 -0.00 0.05 -0.02 -0.04 2.03 2.02 1s1iR1 PRO 18 HG3 -0.01 0.07 -0.01 -0.04 2.03 2.05 1s1iR1 PRO 18 HD2 -0.01 0.16 0.26 -0.04 3.68 4.05 1s1iR1 PRO 18 HD3 -0.01 0.26 -0.22 -0.04 3.65 3.64 1s1iR1 VAL 19 H 0.01 0.04 0.08 -0.55 8.24 7.81 1s1iR1 VAL 19 HA 0.03 0.08 0.24 -0.75 4.13 3.72 1s1iR1 VAL 19 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 1s1iR1 VAL 19 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1s1iR1 VAL 19 HG23 0.05 0.02 -0.08 -0.04 0.95 0.90 1s1iR1 GLY 20 H 0.09 0.73 0.27 -0.55 8.43 8.98 1s1iR1 GLY 20 HA2 0.01 0.03 0.35 -0.51 4.01 3.90 1s1iR1 GLY 20 HA3 -0.01 0.05 0.48 -0.51 4.01 4.02 1s1iR1 ALA 21 H 0.04 0.10 -0.41 -0.55 8.40 7.58 1s1iR1 ALA 21 HA 0.02 0.08 0.40 -0.75 4.34 4.09 1s1iR1 ALA 21 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1s1iR1 ILE 22 H 0.02 0.20 0.19 -0.55 8.25 8.11 1s1iR1 ILE 22 HA 0.08 0.23 1.05 -0.75 4.18 4.79 1s1iR1 ILE 22 HB 0.02 -0.05 0.12 -0.04 1.89 1.95 1s1iR1 ILE 22 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 1s1iR1 ILE 22 HG13 0.09 0.02 -0.10 -0.04 1.21 1.18 1s1iR1 ILE 22 HG23 0.04 0.00 -0.17 -0.04 0.93 0.76 1s1iR1 ILE 22 HD13 0.00 -0.06 -0.12 -0.04 0.88 0.67 1s1iR1 MET 23 H 0.03 0.62 0.18 -0.55 8.47 8.75 1s1iR1 MET 23 HA 0.00 0.17 0.84 -0.75 4.52 4.78 1s1iR1 MET 23 HB2 -0.01 -0.08 -0.10 -0.04 2.15 1.92 1s1iR1 MET 23 HB3 0.00 0.01 -0.27 -0.04 2.03 1.74 1s1iR1 MET 23 HG2 0.00 0.08 -0.28 -0.04 2.63 2.39 1s1iR1 MET 23 HG3 -0.01 -0.07 -0.70 -0.04 2.56 1.74 1s1iR1 MET 23 HE3 -0.01 -0.00 -0.24 -0.04 2.10 1.81 1s1iR1 ASN 24 H -0.01 0.17 -0.08 -0.55 8.53 8.08 1s1iR1 ASN 24 HA -0.00 0.18 1.03 -0.75 4.76 5.21 1s1iR1 ASN 24 HB2 -0.01 0.16 -0.02 -0.04 2.88 2.97 1s1iR1 ASN 24 HB3 -0.01 -0.01 -0.03 -0.04 2.79 2.71 1s1iR1 ASN 24 HD21 -0.02 0.08 -0.06 -0.04 7.03 6.98 1s1iR1 ASN 24 HD22 -0.02 0.11 -0.23 -0.04 7.74 7.57 1s1iR1 CYS 25 H -0.01 0.02 -0.02 -0.55 8.50 7.95 1s1iR1 CYS 25 HA -0.01 0.39 0.51 -0.75 4.58 4.72 1s1iR1 CYS 25 HB2 -0.01 -0.08 -0.03 -0.04 2.97 2.81 1s1iR1 CYS 25 HB3 -0.00 -0.09 -0.01 -0.04 2.97 2.83 1s1iR1 ALA 26 H -0.00 0.66 0.27 -0.55 8.40 8.78 1s1iR1 ALA 26 HA -0.01 0.09 0.79 -0.75 4.34 4.45 1s1iR1 ALA 26 HB3 -0.00 0.17 0.24 -0.04 1.41 1.78 1s1iR1 ASP 27 H -0.00 0.00 -0.91 -0.55 8.40 6.94 1s1iR1 ASP 27 HA 0.00 -0.17 0.28 -0.75 4.63 3.98 1s1iR1 ASP 27 HB2 0.00 0.33 0.34 -0.04 2.71 3.35 1s1iR1 ASP 27 HB3 0.00 0.06 0.09 -0.04 2.70 2.81 1s1iR1 ASN 28 H 0.00 0.07 0.02 -0.55 8.53 8.08 1s1iR1 ASN 28 HA 0.01 0.16 0.22 -0.75 4.76 4.40 1s1iR1 ASN 28 HB2 0.00 -0.07 -0.07 -0.04 2.88 2.70 1s1iR1 ASN 28 HB3 0.00 -0.15 -0.07 -0.04 2.79 2.53 1s1iR1 ASN 28 HD21 -0.00 0.12 -0.04 -0.04 7.03 7.06 1s1iR1 ASN 28 HD22 -0.00 -0.08 -0.09 -0.04 7.74 7.52 1s1iR1 SER 29 H 0.00 0.34 0.13 -0.55 8.46 8.39 1s1iR1 SER 29 HA 0.00 0.17 1.01 -0.75 4.49 4.92 1s1iR1 SER 29 HB2 0.00 0.05 0.18 -0.04 3.95 4.14 1s1iR1 SER 29 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 1s1iR1 GLY 30 H 0.00 0.21 0.08 -0.55 8.43 8.18 1s1iR1 GLY 30 HA2 0.00 0.09 0.30 -0.51 4.01 3.89 1s1iR1 GLY 30 HA3 0.00 0.05 0.46 -0.51 4.01 4.00 1s1iR1 ALA 31 H -0.00 -0.12 -0.52 -0.55 8.40 7.21 1s1iR1 ALA 31 HA -0.01 0.13 0.17 -0.75 4.34 3.88 1s1iR1 ALA 31 HB3 -0.00 -0.05 -0.08 -0.04 1.41 1.24 1s1iR1 ARG 32 H -0.00 0.02 -0.09 -0.55 8.46 7.84 1s1iR1 ARG 32 HA 0.00 0.18 0.76 -0.75 4.34 4.53 1s1iR1 ARG 32 HB2 0.01 -0.11 -0.13 -0.04 1.90 1.62 1s1iR1 ARG 32 HB3 0.00 0.43 -0.77 -0.04 1.80 1.41 1s1iR1 ARG 32 HG2 0.01 -0.47 -0.16 -0.04 1.67 1.00 1s1iR1 ARG 32 HG3 0.01 0.57 -1.25 -0.04 1.67 0.95 1s1iR1 ARG 32 HD2 -0.01 0.16 -0.26 -0.04 3.22 3.07 1s1iR1 ARG 32 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.08 1s1iR1 ASN 33 H 0.01 0.09 0.02 -0.55 8.53 8.10 1s1iR1 ASN 33 HA 0.01 0.09 0.37 -0.75 4.76 4.48 1s1iR1 ASN 33 HB2 0.02 0.24 0.12 -0.04 2.88 3.23 1s1iR1 ASN 33 HB3 0.01 0.06 0.20 -0.04 2.79 3.02 1s1iR1 ASN 33 HD21 0.04 0.13 -0.00 -0.04 7.03 7.15 1s1iR1 ASN 33 HD22 0.02 -0.20 0.12 -0.04 7.74 7.64 1s1iR1 LEU 34 H -0.01 0.00 -0.00 -0.55 8.37 7.81 1s1iR1 LEU 34 HA -0.06 0.04 1.13 -0.75 4.35 4.71 1s1iR1 LEU 34 HB2 -0.13 0.17 -0.00 -0.04 1.64 1.64 1s1iR1 LEU 34 HB3 -0.07 -0.10 -0.13 -0.04 1.64 1.30 1s1iR1 LEU 34 HG -0.04 0.02 -0.30 -0.04 1.64 1.27 1s1iR1 LEU 34 HD13 -0.02 0.00 -0.26 -0.04 0.93 0.61 1s1iR1 LEU 34 HD23 -0.03 -0.00 -0.47 -0.04 0.89 0.35 1s1iR1 TYR 35 H -0.38 0.57 0.38 -0.55 8.29 8.32 1s1iR1 TYR 35 HA -0.01 0.31 1.07 -0.75 4.56 5.17 1s1iR1 TYR 35 HB2 -0.00 0.09 -0.06 -0.04 3.06 3.05 1s1iR1 TYR 35 HB3 -0.00 -0.04 -0.03 -0.04 2.98 2.87 1s1iR1 TYR 35 HD2 -0.00 0.08 -0.26 -0.04 7.15 6.92 1s1iR1 TYR 35 HE2 0.00 0.02 -0.12 -0.04 6.85 6.71 1s1iR1 ILE 36 H 0.14 0.58 0.18 -0.55 8.25 8.59 1s1iR1 ILE 36 HA 0.00 0.15 0.44 -0.75 4.18 4.02 1s1iR1 ILE 36 HB 0.05 -0.19 0.12 -0.04 1.89 1.83 1s1iR1 ILE 36 HG12 -0.00 0.02 -0.16 -0.04 1.49 1.31 1s1iR1 ILE 36 HG13 0.03 -0.01 -0.15 -0.04 1.21 1.04 1s1iR1 ILE 36 HG23 0.01 0.01 -0.28 -0.04 0.93 0.63 1s1iR1 ILE 36 HD13 -0.00 0.04 -0.24 -0.04 0.88 0.64 1s1iR1 ILE 37 H 0.01 0.79 0.44 -0.55 8.25 8.94 1s1iR1 ILE 37 HA 0.08 0.03 0.68 -0.75 4.18 4.21 1s1iR1 ILE 37 HB 0.05 -0.01 -0.12 -0.04 1.89 1.78 1s1iR1 ILE 37 HG12 0.08 0.01 0.08 -0.04 1.49 1.62 1s1iR1 ILE 37 HG13 0.05 0.01 -0.04 -0.04 1.21 1.19 1s1iR1 ILE 37 HG23 -0.00 0.17 -0.50 -0.04 0.93 0.56 1s1iR1 ILE 37 HD13 0.03 -0.23 0.08 -0.04 0.88 0.71 1s1iR1 ALA 38 H 0.03 0.06 0.12 -0.55 8.40 8.05 1s1iR1 ALA 38 HA 0.01 -0.00 0.23 -0.75 4.34 3.83 1s1iR1 ALA 38 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 1s1iR1 VAL 39 H 0.00 0.19 0.14 -0.55 8.24 8.02 1s1iR1 VAL 39 HA -0.00 0.01 1.29 -0.75 4.13 4.68 1s1iR1 VAL 39 HB -0.02 0.18 0.01 -0.04 2.12 2.24 1s1iR1 VAL 39 HG13 -0.02 -0.07 -0.01 -0.04 0.97 0.83 1s1iR1 VAL 39 HG23 -0.01 -0.04 0.07 -0.04 0.95 0.93 1s1iR1 LYS 40 H 0.01 0.04 0.05 -0.55 8.42 7.97 1s1iR1 LYS 40 HA 0.03 -0.04 0.20 -0.75 4.32 3.77 1s1iR1 LYS 40 HB2 0.01 0.12 -0.14 -0.04 1.87 1.82 1s1iR1 LYS 40 HB3 0.03 -0.19 0.23 -0.04 1.79 1.82 1s1iR1 LYS 40 HG2 0.02 0.26 0.01 -0.04 1.46 1.71 1s1iR1 LYS 40 HG3 0.04 -0.08 0.09 -0.04 1.46 1.47 1s1iR1 LYS 40 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 1s1iR1 LYS 40 HD3 0.13 -0.01 0.00 -0.04 1.68 1.76 1s1iR1 LYS 40 HE2 0.13 0.03 0.05 -0.04 2.99 3.16 1s1iR1 LYS 40 HE3 0.07 -0.07 0.08 -0.04 2.99 3.02 1s1iR1 GLY 41 H 0.03 0.07 0.13 -0.55 8.43 8.11 1s1iR1 GLY 41 HA2 0.02 0.04 0.67 -0.51 4.01 4.22 1s1iR1 GLY 41 HA3 0.02 -0.04 0.35 -0.51 4.01 3.84 1s1iR1 SER 42 H 0.01 0.23 0.26 -0.55 8.46 8.41 1s1iR1 SER 42 HA 0.00 0.12 0.81 -0.75 4.49 4.67 1s1iR1 SER 42 HB2 0.00 -0.08 0.00 -0.04 3.95 3.83 1s1iR1 SER 42 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 1s1iR1 GLY 43 H 0.00 0.13 0.12 -0.55 8.43 8.13 1s1iR1 GLY 43 HA2 0.00 0.14 0.78 -0.51 4.01 4.42 1s1iR1 GLY 43 HA3 0.00 0.00 0.37 -0.51 4.01 3.87 1s1iR1 SER 44 H 0.00 0.29 0.25 -0.55 8.46 8.45 1s1iR1 SER 44 HA -0.00 0.21 0.62 -0.75 4.49 4.57 1s1iR1 SER 44 HB2 0.00 0.09 -0.13 -0.04 3.95 3.87 1s1iR1 SER 44 HB3 0.00 -0.04 -0.05 -0.04 3.93 3.80 1s1iR1 ARG 45 H -0.00 0.28 0.18 -0.55 8.46 8.37 1s1iR1 ARG 45 HA -0.00 0.10 0.56 -0.75 4.34 4.25 1s1iR1 ARG 45 HB2 -0.00 0.05 -0.15 -0.04 1.90 1.75 1s1iR1 ARG 45 HB3 -0.00 0.16 -0.13 -0.04 1.80 1.78 1s1iR1 ARG 45 HG2 -0.00 -0.18 0.16 -0.04 1.67 1.61 1s1iR1 ARG 45 HG3 -0.00 -0.02 0.14 -0.04 1.67 1.75 1s1iR1 ARG 45 HD2 -0.00 0.10 -0.02 -0.04 3.22 3.26 1s1iR1 ARG 45 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 1s1iR1 LEU 46 H -0.00 0.13 0.10 -0.55 8.37 8.05 1s1iR1 LEU 46 HA -0.00 0.01 0.46 -0.75 4.35 4.07 1s1iR1 LEU 46 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.65 1s1iR1 LEU 46 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 1s1iR1 LEU 46 HG -0.00 0.01 0.00 -0.04 1.64 1.61 1s1iR1 LEU 46 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.96 1s1iR1 LEU 46 HD23 -0.00 0.02 -0.26 -0.04 0.89 0.61 1s1iR1 ASN 47 H -0.00 0.07 0.18 -0.55 8.53 8.23 1s1iR1 ASN 47 HA -0.00 -0.04 0.34 -0.75 4.76 4.30 1s1iR1 ASN 47 HB2 -0.00 -0.06 -0.01 -0.04 2.88 2.77 1s1iR1 ASN 47 HB3 -0.00 0.18 0.09 -0.04 2.79 3.02 1s1iR1 ASN 47 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.96 1s1iR1 ASN 47 HD22 -0.00 -0.05 0.04 -0.04 7.74 7.68 1s1iR1 ARG 48 H -0.00 0.01 -0.02 -0.55 8.46 7.89 1s1iR1 ARG 48 HA -0.00 0.11 0.15 -0.75 4.34 3.85 1s1iR1 ARG 48 HB2 -0.00 0.11 0.02 -0.04 1.90 1.99 1s1iR1 ARG 48 HB3 -0.00 -0.03 0.26 -0.04 1.80 1.98 1s1iR1 ARG 48 HG2 -0.00 -0.04 0.08 -0.04 1.67 1.66 1s1iR1 ARG 48 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 1s1iR1 ARG 48 HD2 0.00 0.03 0.09 -0.04 3.22 3.30 1s1iR1 ARG 48 HD3 -0.00 0.08 0.19 -0.04 3.22 3.45 1s1iR1 LEU 49 H -0.00 -0.04 -0.07 -0.55 8.37 7.71 1s1iR1 LEU 49 HA -0.00 -0.05 0.35 -0.75 4.35 3.89 1s1iR1 LEU 49 HB2 -0.00 -0.06 -0.07 -0.04 1.64 1.46 1s1iR1 LEU 49 HB3 -0.01 0.35 0.35 -0.04 1.64 2.30 1s1iR1 LEU 49 HG -0.01 0.02 0.00 -0.04 1.64 1.61 1s1iR1 LEU 49 HD13 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1s1iR1 LEU 49 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 1s1iR1 PRO 50 HA -0.00 0.10 0.19 -0.51 4.44 4.22 1s1iR1 PRO 50 HB2 -0.00 0.18 0.07 -0.04 2.28 2.49 1s1iR1 PRO 50 HB3 0.00 -0.01 0.13 -0.04 2.02 2.11 1s1iR1 PRO 50 HG2 0.00 -0.17 0.16 -0.04 2.03 1.97 1s1iR1 PRO 50 HG3 0.01 0.04 0.11 -0.04 2.03 2.14 1s1iR1 PRO 50 HD2 -0.00 0.11 0.07 -0.04 3.68 3.81 1s1iR1 PRO 50 HD3 0.00 0.10 0.20 -0.04 3.65 3.91 1s1iR1 ALA 51 H -0.01 -0.15 0.01 -0.55 8.40 7.70 1s1iR1 ALA 51 HA -0.02 0.01 0.18 -0.75 4.34 3.75 1s1iR1 ALA 51 HB3 -0.02 0.03 0.20 -0.04 1.41 1.58 1s1iR1 ALA 52 H -0.05 0.41 0.22 -0.55 8.40 8.43 1s1iR1 ALA 52 HA -0.05 0.10 0.37 -0.75 4.34 4.01 1s1iR1 ALA 52 HB3 -0.04 0.08 0.01 -0.04 1.41 1.42 1s1iR1 SER 53 H -0.09 0.42 0.20 -0.55 8.46 8.45 1s1iR1 SER 53 HA -0.14 -0.06 0.39 -0.75 4.49 3.92 1s1iR1 SER 53 HB2 -0.14 0.06 -0.07 -0.04 3.95 3.76 1s1iR1 SER 53 HB3 -0.15 0.02 -0.29 -0.04 3.93 3.47 1s1iR1 LEU 54 H -0.36 0.00 0.07 -0.55 8.37 7.54 1s1iR1 LEU 54 HA -0.05 0.16 0.14 -0.75 4.35 3.84 1s1iR1 LEU 54 HB2 -0.25 -0.03 -0.00 -0.04 1.64 1.33 1s1iR1 LEU 54 HB3 0.34 0.12 -0.07 -0.04 1.64 2.00 1s1iR1 LEU 54 HG 0.60 -0.02 -0.14 -0.04 1.64 2.04 1s1iR1 LEU 54 HD13 0.03 -0.02 -1.03 -0.04 0.93 -0.13 1s1iR1 LEU 54 HD23 -0.85 0.01 0.02 -0.04 0.89 0.04 1s1iR1 GLY 55 H -0.07 0.30 0.18 -0.55 8.43 8.30 1s1iR1 GLY 55 HA2 -0.09 0.00 0.38 -0.51 4.01 3.79 1s1iR1 GLY 55 HA3 -0.01 0.16 0.75 -0.51 4.01 4.40 1s1iR1 ASP 56 H -0.11 0.60 -0.05 -0.55 8.40 8.29 1s1iR1 ASP 56 HA -0.10 0.12 0.51 -0.75 4.63 4.41 1s1iR1 ASP 56 HB2 -0.07 -0.14 0.12 -0.04 2.71 2.58 1s1iR1 ASP 56 HB3 -0.05 0.14 -0.14 -0.04 2.70 2.61 1s1iR1 MET 57 H -0.10 0.14 0.22 -0.55 8.47 8.18 1s1iR1 MET 57 HA -0.22 0.02 0.36 -0.75 4.52 3.93 1s1iR1 MET 57 HB2 0.06 0.06 0.12 -0.04 2.15 2.35 1s1iR1 MET 57 HB3 0.06 -0.09 0.10 -0.04 2.03 2.06 1s1iR1 MET 57 HG2 0.06 0.08 -0.12 -0.04 2.63 2.61 1s1iR1 MET 57 HG3 0.16 0.02 -0.02 -0.04 2.56 2.68 1s1iR1 MET 57 HE3 0.63 0.02 -0.04 -0.04 2.10 2.67 1s1iR1 VAL 58 H -0.04 0.60 0.46 -0.55 8.24 8.70 1s1iR1 VAL 58 HA -0.01 0.12 1.18 -0.75 4.13 4.65 1s1iR1 VAL 58 HB -0.02 0.11 0.07 -0.04 2.12 2.24 1s1iR1 VAL 58 HG13 -0.05 0.05 -0.11 -0.04 0.97 0.81 1s1iR1 VAL 58 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.65 1s1iR1 MET 59 H -0.00 0.58 0.33 -0.55 8.47 8.84 1s1iR1 MET 59 HA 0.00 0.05 0.95 -0.75 4.52 4.76 1s1iR1 MET 59 HB2 0.00 0.13 -0.01 -0.04 2.15 2.24 1s1iR1 MET 59 HB3 -0.00 -0.06 0.02 -0.04 2.03 1.94 1s1iR1 MET 59 HG2 0.02 -0.01 -0.03 -0.04 2.63 2.57 1s1iR1 MET 59 HG3 0.02 -0.03 -0.05 -0.04 2.56 2.45 1s1iR1 MET 59 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.94 1s1iR1 ALA 60 H -0.05 0.21 0.11 -0.55 8.40 8.13 1s1iR1 ALA 60 HA -0.12 0.17 0.81 -0.75 4.34 4.44 1s1iR1 ALA 60 HB3 -0.10 0.01 -0.23 -0.04 1.41 1.05 1s1iR1 THR 61 H -0.57 0.56 0.34 -0.55 8.28 8.05 1s1iR1 THR 61 HA -0.23 0.12 0.98 -0.75 4.39 4.50 1s1iR1 THR 61 HB -2.25 -0.05 0.06 -0.04 4.32 2.05 1s1iR1 THR 61 HG23 -0.04 0.07 -0.07 -0.04 1.22 1.14 1s1iR1 VAL 62 H -0.11 0.51 0.23 -0.55 8.24 8.31 1s1iR1 VAL 62 HA -0.07 -0.08 0.67 -0.75 4.13 3.90 1s1iR1 VAL 62 HB -0.01 0.05 -0.18 -0.04 2.12 1.93 1s1iR1 VAL 62 HG13 -0.04 -0.03 -0.22 -0.04 0.97 0.64 1s1iR1 VAL 62 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 1s1iR1 LYS 63 H 0.04 0.48 0.37 -0.55 8.42 8.75 1s1iR1 LYS 63 HA 0.16 0.04 0.60 -0.75 4.32 4.36 1s1iR1 LYS 63 HB2 0.29 -0.06 0.07 -0.04 1.87 2.13 1s1iR1 LYS 63 HB3 0.10 0.09 0.21 -0.04 1.79 2.14 1s1iR1 LYS 63 HG2 0.05 -0.02 -0.22 -0.04 1.46 1.23 1s1iR1 LYS 63 HG3 0.08 -0.02 0.03 -0.04 1.46 1.51 1s1iR1 LYS 63 HD2 0.06 0.00 -0.04 -0.04 1.69 1.67 1s1iR1 LYS 63 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1s1iR1 LYS 63 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 1s1iR1 LYS 63 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1s1iR1 LYS 64 H 0.03 -0.06 0.06 -0.55 8.42 7.89 1s1iR1 LYS 64 HA 0.02 0.16 0.44 -0.75 4.32 4.19 1s1iR1 LYS 64 HB2 0.02 -0.01 0.03 -0.04 1.87 1.86 1s1iR1 LYS 64 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1s1iR1 LYS 64 HG2 0.01 0.02 0.01 -0.04 1.46 1.47 1s1iR1 LYS 64 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1s1iR1 LYS 64 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1s1iR1 LYS 64 HD3 0.01 0.02 0.12 -0.04 1.68 1.78 1s1iR1 LYS 64 HE2 0.01 0.01 -0.14 -0.04 2.99 2.82 1s1iR1 LYS 64 HE3 0.01 0.14 -0.24 -0.04 2.99 2.86 1s1iR1 GLY 65 H 0.01 0.25 0.08 -0.55 8.43 8.23 1s1iR1 GLY 65 HA2 0.00 0.30 0.19 -0.51 4.01 3.99 1s1iR1 GLY 65 HA3 0.01 0.08 0.81 -0.51 4.01 4.40 1s1iR1 LYS 66 H 0.00 0.29 0.02 -0.55 8.42 8.18 1s1iR1 LYS 66 HA 0.00 -0.01 0.36 -0.75 4.32 3.92 1s1iR1 LYS 66 HB2 0.00 -0.03 0.06 -0.04 1.87 1.87 1s1iR1 LYS 66 HB3 0.00 -0.07 0.09 -0.04 1.79 1.77 1s1iR1 LYS 66 HG2 0.00 0.51 0.54 -0.04 1.46 2.47 1s1iR1 LYS 66 HG3 0.00 -0.08 0.14 -0.04 1.46 1.48 1s1iR1 LYS 66 HD2 0.00 -0.04 0.07 -0.04 1.69 1.67 1s1iR1 LYS 66 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 1s1iR1 LYS 66 HE2 0.00 -0.02 0.05 -0.04 2.99 2.98 1s1iR1 LYS 66 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1s1iR1 PRO 67 HA 0.00 0.11 0.41 -0.51 4.44 4.45 1s1iR1 PRO 67 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 1s1iR1 PRO 67 HB3 0.00 0.04 0.11 -0.04 2.02 2.12 1s1iR1 PRO 67 HG2 0.00 -0.07 0.04 -0.04 2.03 1.96 1s1iR1 PRO 67 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1s1iR1 PRO 67 HD2 0.00 0.14 0.13 -0.04 3.68 3.91 1s1iR1 PRO 67 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 1s1iR1 GLU 68 H 0.00 0.13 0.10 -0.55 8.60 8.28 1s1iR1 GLU 68 HA 0.00 0.25 0.75 -0.75 4.29 4.54 1s1iR1 GLU 68 HB2 0.00 -0.05 0.17 -0.04 2.09 2.17 1s1iR1 GLU 68 HB3 0.00 0.08 0.21 -0.04 1.99 2.25 1s1iR1 GLU 68 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 1s1iR1 GLU 68 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1s1iR1 LEU 69 H 0.00 0.02 -1.03 -0.55 8.37 6.81 1s1iR1 LEU 69 HA -0.00 0.07 0.55 -0.75 4.35 4.21 1s1iR1 LEU 69 HB2 -0.00 0.02 -0.01 -0.04 1.64 1.61 1s1iR1 LEU 69 HB3 -0.01 -0.06 -0.16 -0.04 1.64 1.38 1s1iR1 LEU 69 HG -0.00 0.54 0.14 -0.04 1.64 2.28 1s1iR1 LEU 69 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1s1iR1 LEU 69 HD23 0.00 -0.05 -0.17 -0.04 0.89 0.63 1s1iR1 ARG 70 H 0.00 0.07 -0.00 -0.55 8.46 7.97 1s1iR1 ARG 70 HA 0.00 0.17 0.37 -0.75 4.34 4.12 1s1iR1 ARG 70 HB2 0.02 0.06 0.04 -0.04 1.90 1.98 1s1iR1 ARG 70 HB3 0.01 0.12 0.08 -0.04 1.80 1.98 1s1iR1 ARG 70 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1s1iR1 ARG 70 HG3 0.01 -0.09 -0.01 -0.04 1.67 1.53 1s1iR1 ARG 70 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 1s1iR1 ARG 70 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 1s1iR1 LYS 71 H 0.02 0.40 0.35 -0.55 8.42 8.63 1s1iR1 LYS 71 HA 0.03 -0.05 0.35 -0.75 4.32 3.90 1s1iR1 LYS 71 HB2 0.01 0.08 0.36 -0.04 1.87 2.28 1s1iR1 LYS 71 HB3 0.01 0.16 0.15 -0.04 1.79 2.07 1s1iR1 LYS 71 HG2 0.01 -0.19 0.22 -0.04 1.46 1.46 1s1iR1 LYS 71 HG3 0.02 -0.05 0.13 -0.04 1.46 1.52 1s1iR1 LYS 71 HD2 0.01 -0.06 0.06 -0.04 1.69 1.66 1s1iR1 LYS 71 HD3 0.01 0.05 0.08 -0.04 1.68 1.78 1s1iR1 LYS 71 HE2 0.01 0.11 0.09 -0.04 2.99 3.16 1s1iR1 LYS 71 HE3 0.01 -0.02 0.09 -0.04 2.99 3.02 1s1iR1 LYS 72 H 0.00 0.21 0.20 -0.55 8.42 8.27 1s1iR1 LYS 72 HA -0.04 0.24 0.64 -0.75 4.32 4.41 1s1iR1 LYS 72 HB2 -0.08 -0.10 0.30 -0.04 1.87 1.95 1s1iR1 LYS 72 HB3 -0.03 0.08 -0.25 -0.04 1.79 1.54 1s1iR1 LYS 72 HG2 0.03 -0.06 -0.14 -0.04 1.46 1.25 1s1iR1 LYS 72 HG3 0.00 0.04 -0.27 -0.04 1.46 1.19 1s1iR1 LYS 72 HD2 0.07 -0.01 -0.09 -0.04 1.69 1.62 1s1iR1 LYS 72 HD3 0.05 -0.02 -0.08 -0.04 1.68 1.58 1s1iR1 LYS 72 HE2 -0.04 0.05 -0.12 -0.04 2.99 2.83 1s1iR1 LYS 72 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.83 1s1iR1 VAL 73 H -0.06 0.33 0.44 -0.55 8.24 8.40 1s1iR1 VAL 73 HA -0.02 -0.04 0.33 -0.75 4.13 3.64 1s1iR1 VAL 73 HB -0.01 -0.08 0.27 -0.04 2.12 2.26 1s1iR1 VAL 73 HG13 -0.00 0.06 0.14 -0.04 0.97 1.12 1s1iR1 VAL 73 HG23 -0.01 0.05 -0.31 -0.04 0.95 0.65 1s1iR1 MET 74 H -0.01 0.18 0.18 -0.55 8.47 8.28 1s1iR1 MET 74 HA -0.02 0.15 0.71 -0.75 4.52 4.61 1s1iR1 MET 74 HB2 -0.02 -0.04 0.18 -0.04 2.15 2.23 1s1iR1 MET 74 HB3 -0.05 0.71 -0.11 -0.04 2.03 2.54 1s1iR1 MET 74 HG2 0.01 0.19 0.13 -0.04 2.63 2.92 1s1iR1 MET 74 HG3 -0.01 -0.23 0.38 -0.04 2.56 2.66 1s1iR1 MET 74 HE3 -0.04 0.03 -0.15 -0.04 2.10 1.90 1s1iR1 PRO 75 HA 0.01 -0.08 0.48 -0.51 4.44 4.34 1s1iR1 PRO 75 HB2 0.10 0.08 0.15 -0.04 2.28 2.56 1s1iR1 PRO 75 HB3 0.05 -0.02 0.17 -0.04 2.02 2.18 1s1iR1 PRO 75 HG2 0.12 0.12 -0.09 -0.04 2.03 2.14 1s1iR1 PRO 75 HG3 0.08 -0.03 -0.02 -0.04 2.03 2.03 1s1iR1 PRO 75 HD2 0.04 0.14 0.64 -0.04 3.68 4.46 1s1iR1 PRO 75 HD3 0.03 -0.01 -0.40 -0.04 3.65 3.23 1s1iR1 ALA 76 H 0.02 0.67 0.32 -0.55 8.40 8.87 1s1iR1 ALA 76 HA 0.06 0.08 0.75 -0.75 4.34 4.48 1s1iR1 ALA 76 HB3 -0.01 -0.02 -0.44 -0.04 1.41 0.91 1s1iR1 ILE 77 H -0.04 0.59 0.24 -0.55 8.25 8.49 1s1iR1 ILE 77 HA -0.21 0.14 0.76 -0.75 4.18 4.12 1s1iR1 ILE 77 HB -0.48 0.04 -0.16 -0.04 1.89 1.25 1s1iR1 ILE 77 HG12 -0.23 0.10 -0.10 -0.04 1.49 1.22 1s1iR1 ILE 77 HG13 -0.06 0.05 0.03 -0.04 1.21 1.20 1s1iR1 ILE 77 HG23 -1.13 -0.00 -0.18 -0.04 0.93 -0.42 1s1iR1 ILE 77 HD13 -0.09 -0.03 -0.41 -0.04 0.88 0.31 1s1iR1 VAL 78 H -0.13 0.30 -0.02 -0.55 8.24 7.84 1s1iR1 VAL 78 HA -0.04 0.06 0.53 -0.75 4.13 3.93 1s1iR1 VAL 78 HB -0.05 0.03 -0.00 -0.04 2.12 2.05 1s1iR1 VAL 78 HG13 -0.08 -0.06 -0.16 -0.04 0.97 0.63 1s1iR1 VAL 78 HG23 -0.02 0.14 -0.16 -0.04 0.95 0.88 1s1iR1 VAL 79 H -0.01 0.08 -0.13 -0.55 8.24 7.63 1s1iR1 VAL 79 HA 0.01 0.07 0.45 -0.75 4.13 3.90 1s1iR1 VAL 79 HB 0.01 -0.09 0.10 -0.04 2.12 2.09 1s1iR1 VAL 79 HG13 0.01 0.05 -0.10 -0.04 0.97 0.89 1s1iR1 VAL 79 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 1s1iR1 ARG 80 H 0.04 0.10 -0.01 -0.55 8.46 8.03 1s1iR1 ARG 80 HA 0.20 0.17 0.77 -0.75 4.34 4.73 1s1iR1 ARG 80 HB2 0.04 0.09 -0.33 -0.04 1.90 1.66 1s1iR1 ARG 80 HB3 0.09 0.08 -0.09 -0.04 1.80 1.84 1s1iR1 ARG 80 HG2 0.04 -0.11 -0.43 -0.04 1.67 1.12 1s1iR1 ARG 80 HG3 0.01 0.08 -0.15 -0.04 1.67 1.57 1s1iR1 ARG 80 HD2 0.01 -0.04 -0.34 -0.04 3.22 2.81 1s1iR1 ARG 80 HD3 0.07 0.21 -0.05 -0.04 3.22 3.41 1s1iR1 GLN 81 H 0.25 0.35 0.14 -0.55 8.47 8.66 1s1iR1 GLN 81 HA 0.03 0.04 0.67 -0.75 4.36 4.34 1s1iR1 GLN 81 HB2 -0.08 -0.06 -0.20 -0.04 2.15 1.77 1s1iR1 GLN 81 HB3 -0.08 0.14 -0.17 -0.04 2.02 1.87 1s1iR1 GLN 81 HG2 -0.12 0.01 -0.03 -0.04 2.40 2.21 1s1iR1 GLN 81 HG3 -0.03 -0.01 -0.01 -0.04 2.39 2.30 1s1iR1 GLN 81 HE21 -0.07 0.07 -0.13 -0.04 6.97 6.79 1s1iR1 GLN 81 HE22 -0.11 -0.16 0.08 -0.04 7.69 7.47 1s1iR1 ALA 82 H 0.03 0.18 -0.03 -0.55 8.40 8.03 1s1iR1 ALA 82 HA 0.14 0.10 0.63 -0.75 4.34 4.45 1s1iR1 ALA 82 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.33 1s1iR1 LYS 83 H 0.40 0.43 0.10 -0.55 8.42 8.79 1s1iR1 LYS 83 HA 0.15 0.03 0.36 -0.75 4.32 4.10 1s1iR1 LYS 83 HB2 -0.00 0.16 -0.03 -0.04 1.87 1.95 1s1iR1 LYS 83 HB3 -0.09 0.09 -0.23 -0.04 1.79 1.51 1s1iR1 LYS 83 HG2 -0.07 0.00 -0.43 -0.04 1.46 0.92 1s1iR1 LYS 83 HG3 -0.03 -0.17 0.01 -0.04 1.46 1.23 1s1iR1 LYS 83 HD2 -0.01 0.12 0.01 -0.04 1.69 1.77 1s1iR1 LYS 83 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1s1iR1 LYS 83 HE2 0.08 0.09 0.20 -0.04 2.99 3.32 1s1iR1 LYS 83 HE3 0.04 0.02 0.06 -0.04 2.99 3.07 1s1iR1 SER 84 H -0.03 0.08 0.07 -0.55 8.46 8.03 1s1iR1 SER 84 HA -0.03 0.13 0.10 -0.75 4.49 3.93 1s1iR1 SER 84 HB2 -0.00 -0.13 0.06 -0.04 3.95 3.84 1s1iR1 SER 84 HB3 -0.15 -0.01 0.05 -0.04 3.93 3.77 1s1iR1 TRP 85 H 0.24 0.04 -0.07 -0.55 7.97 7.63 1s1iR1 TRP 85 HA 0.06 0.18 0.97 -0.75 4.62 5.07 1s1iR1 TRP 85 HB2 0.13 -0.10 0.17 -0.04 3.23 3.39 1s1iR1 TRP 85 HB3 0.12 -0.04 0.18 -0.04 3.23 3.45 1s1iR1 TRP 85 HD1 0.08 0.62 0.11 -0.04 7.22 7.98 1s1iR1 TRP 85 HE1 0.03 -0.09 0.03 -0.04 10.20 10.13 1s1iR1 TRP 85 HE3 0.08 0.08 -0.11 -0.04 7.59 7.59 1s1iR1 TRP 85 HZ2 -0.04 0.03 -0.02 -0.04 7.44 7.37 1s1iR1 TRP 85 HZ3 0.04 0.09 -0.11 -0.04 7.13 7.10 1s1iR1 TRP 85 HH2 -0.04 0.07 -0.15 -0.04 7.19 7.02 1s1iR1 ARG 86 H 0.54 0.20 0.17 -0.55 8.46 8.83 1s1iR1 ARG 86 HA 0.21 0.10 0.66 -0.75 4.34 4.55 1s1iR1 ARG 86 HB2 0.26 -0.14 0.27 -0.04 1.90 2.24 1s1iR1 ARG 86 HB3 0.29 0.43 -0.26 -0.04 1.80 2.22 1s1iR1 ARG 86 HG2 0.74 0.09 0.09 -0.04 1.67 2.56 1s1iR1 ARG 86 HG3 0.59 -0.19 -0.21 -0.04 1.67 1.81 1s1iR1 ARG 86 HD2 1.32 0.20 -0.11 -0.04 3.22 4.59 1s1iR1 ARG 86 HD3 0.59 -0.21 -0.06 -0.04 3.22 3.50 1s1iR1 ARG 87 H 0.36 0.36 0.24 -0.55 8.46 8.87 1s1iR1 ARG 87 HA 0.91 0.01 0.18 -0.75 4.34 4.69 1s1iR1 ARG 87 HB2 0.01 -0.51 0.00 -0.04 1.90 1.36 1s1iR1 ARG 87 HB3 -0.12 0.17 -0.27 -0.04 1.80 1.54 1s1iR1 ARG 87 HG2 0.11 -0.03 -0.61 -0.04 1.67 1.10 1s1iR1 ARG 87 HG3 -0.01 0.20 -0.40 -0.04 1.67 1.42 1s1iR1 ARG 87 HD2 0.00 0.01 -0.12 -0.04 3.22 3.07 1s1iR1 ARG 87 HD3 -0.04 0.05 -0.04 -0.04 3.22 3.14 1s1iR1 ARG 88 H 0.34 -0.35 0.19 -0.55 8.46 8.08 1s1iR1 ARG 88 HA 0.05 0.15 0.48 -0.75 4.34 4.27 1s1iR1 ARG 88 HB2 0.06 0.19 0.14 -0.04 1.90 2.24 1s1iR1 ARG 88 HB3 0.49 -0.13 0.03 -0.04 1.80 2.15 1s1iR1 ARG 88 HG2 0.06 0.02 0.03 -0.04 1.67 1.74 1s1iR1 ARG 88 HG3 0.07 0.03 0.04 -0.04 1.67 1.76 1s1iR1 ARG 88 HD2 0.13 -0.02 -0.31 -0.04 3.22 2.98 1s1iR1 ARG 88 HD3 0.09 0.01 -0.06 -0.04 3.22 3.22 1s1iR1 ASP 89 H 0.23 -0.21 0.17 -0.55 8.40 8.04 1s1iR1 ASP 89 HA 0.03 0.24 0.87 -0.75 4.63 5.01 1s1iR1 ASP 89 HB2 0.11 0.02 0.12 -0.04 2.71 2.93 1s1iR1 ASP 89 HB3 0.07 -0.32 0.31 -0.04 2.70 2.73 1s1iR1 GLY 90 H -0.26 -0.00 0.16 -0.55 8.43 7.78 1s1iR1 GLY 90 HA2 -0.19 0.15 0.29 -0.51 4.01 3.75 1s1iR1 GLY 90 HA3 -0.40 0.02 0.45 -0.51 4.01 3.57 1s1iR1 VAL 91 H -0.37 0.14 0.24 -0.55 8.24 7.70 1s1iR1 VAL 91 HA -0.20 0.22 0.86 -0.75 4.13 4.25 1s1iR1 VAL 91 HB -0.13 -0.02 0.08 -0.04 2.12 2.01 1s1iR1 VAL 91 HG13 -0.05 0.03 0.07 -0.04 0.97 0.98 1s1iR1 VAL 91 HG23 -0.10 0.00 -0.06 -0.04 0.95 0.75 1s1iR1 PHE 92 H 0.06 0.09 0.14 -0.55 8.34 8.08 1s1iR1 PHE 92 HA -0.01 0.73 2.81 -0.75 4.62 7.40 1s1iR1 PHE 92 HB2 0.10 0.03 0.20 -0.04 3.15 3.44 1s1iR1 PHE 92 HB3 -0.02 -0.39 0.31 -0.04 3.06 2.92 1s1iR1 PHE 92 HD2 -0.01 0.02 0.04 -0.04 7.28 7.29 1s1iR1 PHE 92 HE2 -0.03 -0.10 0.06 -0.04 7.38 7.28 1s1iR1 PHE 92 HZ -0.05 -0.02 0.07 -0.04 7.32 7.27 1s1iR1 LEU 93 H 0.28 0.09 0.20 -0.55 8.37 8.40 1s1iR1 LEU 93 HA 0.14 0.29 0.80 -0.75 4.35 4.82 1s1iR1 LEU 93 HB2 0.19 0.02 0.05 -0.04 1.64 1.86 1s1iR1 LEU 93 HB3 0.10 0.03 -0.01 -0.04 1.64 1.73 1s1iR1 LEU 93 HG -0.00 -0.07 0.11 -0.04 1.64 1.64 1s1iR1 LEU 93 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.69 1s1iR1 LEU 93 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1s1iR1 TYR 94 H 0.69 0.25 0.14 -0.55 8.29 8.81 1s1iR1 TYR 94 HA 0.40 0.25 0.53 -0.75 4.56 4.98 1s1iR1 TYR 94 HB2 0.17 -0.08 0.16 -0.04 3.06 3.27 1s1iR1 TYR 94 HB3 0.17 0.53 -0.02 -0.04 2.98 3.62 1s1iR1 TYR 94 HD2 0.12 -0.08 0.06 -0.04 7.15 7.20 1s1iR1 TYR 94 HE2 0.06 0.02 -0.01 -0.04 6.85 6.87 1s1iR1 PHE 95 H 0.34 0.25 0.07 -0.55 8.34 8.45 1s1iR1 PHE 95 HA -0.00 0.28 1.41 -0.75 4.62 5.55 1s1iR1 PHE 95 HB2 0.14 -0.16 -0.69 -0.04 3.15 2.40 1s1iR1 PHE 95 HB3 0.04 -0.02 -0.14 -0.04 3.06 2.90 1s1iR1 PHE 95 HD2 -0.02 0.19 0.12 -0.04 7.28 7.54 1s1iR1 PHE 95 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 1s1iR1 PHE 95 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1s1iR1 GLU 96 H -0.74 0.30 0.23 -0.55 8.60 7.84 1s1iR1 GLU 96 HA -0.42 0.01 0.35 -0.75 4.29 3.47 1s1iR1 GLU 96 HB2 -0.09 0.38 0.60 -0.04 2.09 2.94 1s1iR1 GLU 96 HB3 -0.06 0.49 -0.14 -0.04 1.99 2.24 1s1iR1 GLU 96 HG2 -0.05 0.10 0.03 -0.04 2.34 2.38 1s1iR1 GLU 96 HG3 -0.08 -0.22 0.09 -0.04 2.34 2.09 1s1iR1 ASP 97 H -0.10 0.25 0.07 -0.55 8.40 8.07 1s1iR1 ASP 97 HA -0.07 0.09 0.48 -0.75 4.63 4.37 1s1iR1 ASP 97 HB2 -0.04 -0.09 0.14 -0.04 2.71 2.67 1s1iR1 ASP 97 HB3 -0.07 0.01 0.06 -0.04 2.70 2.66 1s1iR1 ASN 98 H -0.02 0.09 0.05 -0.55 8.53 8.10 1s1iR1 ASN 98 HA 0.01 -0.08 0.04 -0.75 4.76 3.98 1s1iR1 ASN 98 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 1s1iR1 ASN 98 HB3 -0.01 0.06 0.19 -0.04 2.79 2.99 1s1iR1 ASN 98 HD21 -0.00 0.12 0.05 -0.04 7.03 7.15 1s1iR1 ASN 98 HD22 -0.01 0.02 0.07 -0.04 7.74 7.78 1s1iR1 ALA 99 H -0.00 0.43 0.31 -0.55 8.40 8.59 1s1iR1 ALA 99 HA -0.01 0.24 0.35 -0.75 4.34 4.17 1s1iR1 ALA 99 HB3 0.01 -0.22 0.11 -0.04 1.41 1.27 1s1iR1 GLY 100 H -0.01 0.37 0.23 -0.55 8.43 8.49 1s1iR1 GLY 100 HA2 -0.02 0.20 0.51 -0.51 4.01 4.19 1s1iR1 GLY 100 HA3 -0.02 0.04 0.25 -0.51 4.01 3.77 1s1iR1 VAL 101 H -0.01 0.62 0.26 -0.55 8.24 8.56 1s1iR1 VAL 101 HA 0.01 0.02 0.77 -0.75 4.13 4.18 1s1iR1 VAL 101 HB 0.01 0.04 -0.01 -0.04 2.12 2.12 1s1iR1 VAL 101 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 1s1iR1 VAL 101 HG23 0.03 0.20 0.06 -0.04 0.95 1.21 1s1iR1 ILE 102 H 0.02 0.08 0.05 -0.55 8.25 7.84 1s1iR1 ILE 102 HA 0.03 0.04 0.58 -0.75 4.18 4.08 1s1iR1 ILE 102 HB 0.02 0.21 0.05 -0.04 1.89 2.13 1s1iR1 ILE 102 HG12 0.03 -0.04 -0.38 -0.04 1.49 1.07 1s1iR1 ILE 102 HG13 0.02 0.02 -0.03 -0.04 1.21 1.17 1s1iR1 ILE 102 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1s1iR1 ILE 102 HD13 0.02 -0.05 0.08 -0.04 0.88 0.90 1s1iR1 ALA 103 H 0.09 0.92 0.35 -0.55 8.40 9.21 1s1iR1 ALA 103 HA 0.11 0.16 0.65 -0.75 4.34 4.50 1s1iR1 ALA 103 HB3 0.35 -0.04 -0.22 -0.04 1.41 1.46 1s1iR1 ASN 104 H 0.03 0.49 0.11 -0.55 8.53 8.61 1s1iR1 ASN 104 HA 0.02 0.22 0.61 -0.75 4.76 4.86 1s1iR1 ASN 104 HB2 -0.00 0.10 0.02 -0.04 2.88 2.95 1s1iR1 ASN 104 HB3 -0.03 -0.22 0.10 -0.04 2.79 2.60 1s1iR1 ASN 104 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.03 1s1iR1 ASN 104 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 1s1iR1 PRO 105 HA -0.02 0.15 0.49 -0.51 4.44 4.55 1s1iR1 PRO 105 HB2 -0.03 -0.01 0.04 -0.04 2.28 2.25 1s1iR1 PRO 105 HB3 -0.02 0.04 0.11 -0.04 2.02 2.12 1s1iR1 PRO 105 HG2 -0.01 0.02 0.10 -0.04 2.03 2.11 1s1iR1 PRO 105 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 1s1iR1 PRO 105 HD2 -0.01 0.08 0.26 -0.04 3.68 3.97 1s1iR1 PRO 105 HD3 0.01 0.29 0.15 -0.04 3.65 4.07 1s1iR1 LYS 106 H -0.07 0.02 -0.30 -0.55 8.42 7.51 1s1iR1 LYS 106 HA -0.14 0.11 0.45 -0.75 4.32 3.99 1s1iR1 LYS 106 HB2 -0.09 -0.16 0.05 -0.04 1.87 1.63 1s1iR1 LYS 106 HB3 -0.11 0.06 0.01 -0.04 1.79 1.71 1s1iR1 LYS 106 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.36 1s1iR1 LYS 106 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 1s1iR1 LYS 106 HD2 -0.07 0.03 0.02 -0.04 1.69 1.63 1s1iR1 LYS 106 HD3 -0.08 0.04 -0.03 -0.04 1.68 1.57 1s1iR1 LYS 106 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1s1iR1 LYS 106 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.91 1s1iR1 GLY 107 H -0.16 0.10 -0.34 -0.55 8.43 7.49 1s1iR1 GLY 107 HA2 -0.58 0.07 0.21 -0.51 4.01 3.20 1s1iR1 GLY 107 HA3 -0.98 0.23 0.80 -0.51 4.01 3.55 1s1iR1 GLU 108 H -0.10 -0.12 -0.10 -0.55 8.60 7.74 1s1iR1 GLU 108 HA 0.01 0.17 0.44 -0.75 4.29 4.16 1s1iR1 GLU 108 HB2 -0.04 0.00 0.01 -0.04 2.09 2.02 1s1iR1 GLU 108 HB3 -0.02 -0.08 -0.01 -0.04 1.99 1.84 1s1iR1 GLU 108 HG2 0.01 0.27 0.02 -0.04 2.34 2.61 1s1iR1 GLU 108 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1s1iR1 MET 109 H 0.04 0.14 0.09 -0.55 8.47 8.19 1s1iR1 MET 109 HA 0.07 0.28 0.55 -0.75 4.52 4.67 1s1iR1 MET 109 HB2 0.03 -0.04 0.04 -0.04 2.15 2.15 1s1iR1 MET 109 HB3 0.04 0.05 0.08 -0.04 2.03 2.16 1s1iR1 MET 109 HG2 0.05 0.15 0.03 -0.04 2.63 2.81 1s1iR1 MET 109 HG3 0.08 0.02 0.01 -0.04 2.56 2.63 1s1iR1 MET 109 HE3 0.03 0.00 0.08 -0.04 2.10 2.17 1s1iR1 LYS 110 H 0.04 0.34 -0.03 -0.55 8.42 8.21 1s1iR1 LYS 110 HA 0.01 0.20 0.81 -0.75 4.32 4.58 1s1iR1 LYS 110 HB2 0.02 -0.03 0.03 -0.04 1.87 1.85 1s1iR1 LYS 110 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 1s1iR1 LYS 110 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.30 1s1iR1 LYS 110 HG3 0.02 0.01 -0.36 -0.04 1.46 1.09 1s1iR1 LYS 110 HD2 0.02 0.07 -0.26 -0.04 1.69 1.49 1s1iR1 LYS 110 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.53 1s1iR1 LYS 110 HE2 0.02 -0.14 -0.18 -0.04 2.99 2.65 1s1iR1 LYS 110 HE3 0.01 0.16 -0.07 -0.04 2.99 3.06 1s1iR1 GLY 111 H 0.02 0.31 -0.61 -0.55 8.43 7.60 1s1iR1 GLY 111 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1s1iR1 GLY 111 HA3 0.01 0.05 0.03 -0.51 4.01 3.59 1s1iR1 SER 112 H 0.01 0.07 0.03 -0.55 8.46 8.03 1s1iR1 SER 112 HA 0.01 0.04 0.13 -0.75 4.49 3.91 1s1iR1 SER 112 HB2 0.00 -0.05 0.12 -0.04 3.95 3.99 1s1iR1 SER 112 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 1s1iR1 ALA 113 H 0.01 0.01 -0.04 -0.55 8.40 7.82 1s1iR1 ALA 113 HA 0.01 0.25 0.81 -0.75 4.34 4.65 1s1iR1 ALA 113 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 1s1iR1 ILE 114 H 0.00 0.24 0.17 -0.55 8.25 8.11 1s1iR1 ILE 114 HA 0.01 0.28 1.24 -0.75 4.18 4.95 1s1iR1 ILE 114 HB 0.01 0.05 0.17 -0.04 1.89 2.07 1s1iR1 ILE 114 HG12 0.01 0.27 0.39 -0.04 1.49 2.11 1s1iR1 ILE 114 HG13 0.00 0.04 0.22 -0.04 1.21 1.42 1s1iR1 ILE 114 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 1s1iR1 ILE 114 HD13 0.01 -0.10 0.13 -0.04 0.88 0.87 1s1iR1 THR 115 H -0.00 0.08 -0.13 -0.55 8.28 7.68 1s1iR1 THR 115 HA -0.01 0.03 0.60 -0.75 4.39 4.26 1s1iR1 THR 115 HB -0.01 -0.05 0.02 -0.04 4.32 4.24 1s1iR1 THR 115 HG23 -0.01 -0.04 -0.03 -0.04 1.22 1.10 1s1iR1 GLY 116 H -0.01 0.00 0.16 -0.55 8.43 8.03 1s1iR1 GLY 116 HA2 -0.02 -0.10 0.37 -0.51 4.01 3.74 1s1iR1 GLY 116 HA3 -0.02 0.10 0.57 -0.51 4.01 4.15 1s1iR1 PRO 117 HA -0.02 0.18 0.40 -0.51 4.44 4.50 1s1iR1 PRO 117 HB2 -0.01 -0.03 -0.04 -0.04 2.28 2.15 1s1iR1 PRO 117 HB3 -0.02 0.17 -0.07 -0.04 2.02 2.06 1s1iR1 PRO 117 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 1s1iR1 PRO 117 HG3 -0.01 0.02 -0.04 -0.04 2.03 1.96 1s1iR1 PRO 117 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 1s1iR1 PRO 117 HD3 -0.02 0.04 0.11 -0.04 3.65 3.73 1s1iR1 VAL 118 H -0.04 0.32 0.13 -0.55 8.24 8.10 1s1iR1 VAL 118 HA -0.01 0.09 0.32 -0.75 4.13 3.78 1s1iR1 VAL 118 HB -0.02 -0.06 0.09 -0.04 2.12 2.08 1s1iR1 VAL 118 HG13 -0.00 0.04 -0.18 -0.04 0.97 0.79 1s1iR1 VAL 118 HG23 -0.03 0.07 -0.03 -0.04 0.95 0.91 1s1iR1 GLY 119 H -0.04 0.28 0.10 -0.55 8.43 8.22 1s1iR1 GLY 119 HA2 -0.27 0.03 0.62 -0.51 4.01 3.88 1s1iR1 GLY 119 HA3 -0.27 0.11 0.28 -0.51 4.01 3.62 1s1iR1 LYS 120 H -0.42 0.13 0.18 -0.55 8.42 7.75 1s1iR1 LYS 120 HA -0.16 0.12 0.49 -0.75 4.32 4.01 1s1iR1 LYS 120 HB2 -0.29 -0.01 0.14 -0.04 1.87 1.67 1s1iR1 LYS 120 HB3 -0.45 -0.00 0.14 -0.04 1.79 1.44 1s1iR1 LYS 120 HG2 -0.19 0.03 -0.01 -0.04 1.46 1.24 1s1iR1 LYS 120 HG3 -0.16 0.02 -0.18 -0.04 1.46 1.10 1s1iR1 LYS 120 HD2 -0.07 0.05 0.01 -0.04 1.69 1.63 1s1iR1 LYS 120 HD3 -0.10 -0.02 0.10 -0.04 1.68 1.62 1s1iR1 LYS 120 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.86 1s1iR1 LYS 120 HE3 -0.14 -0.05 -0.00 -0.04 2.99 2.76 1s1iR1 GLU 121 H -0.45 0.13 -0.10 -0.55 8.60 7.64 1s1iR1 GLU 121 HA -0.05 0.11 0.80 -0.75 4.29 4.41 1s1iR1 GLU 121 HB2 -0.17 -0.05 0.14 -0.04 2.09 1.98 1s1iR1 GLU 121 HB3 0.17 0.19 0.19 -0.04 1.99 2.50 1s1iR1 GLU 121 HG2 -0.59 -0.15 -0.08 -0.04 2.34 1.48 1s1iR1 GLU 121 HG3 0.46 0.23 0.00 -0.04 2.34 2.99 1s1iR1 CYS 122 H -0.04 -0.05 -0.33 -0.55 8.50 7.53 1s1iR1 CYS 122 HA 0.01 0.15 0.52 -0.75 4.58 4.52 1s1iR1 CYS 122 HB2 -0.02 0.15 -0.08 -0.04 2.97 2.98 1s1iR1 CYS 122 HB3 -0.02 0.04 -0.03 -0.04 2.97 2.93 1s1iR1 ALA 123 H -0.03 0.16 0.09 -0.55 8.40 8.08 1s1iR1 ALA 123 HA 0.05 0.14 0.52 -0.75 4.34 4.30 1s1iR1 ALA 123 HB3 -0.00 0.01 0.17 -0.04 1.41 1.55 1s1iR1 ASP 124 H 0.03 0.03 -0.03 -0.55 8.40 7.88 1s1iR1 ASP 124 HA 0.07 0.01 0.00 -0.75 4.63 3.95 1s1iR1 ASP 124 HB2 0.07 -0.09 0.04 -0.04 2.71 2.69 1s1iR1 ASP 124 HB3 0.09 0.03 -0.08 -0.04 2.70 2.70 1s1iR1 LEU 125 H 0.09 -0.11 -0.56 -0.55 8.37 7.23 1s1iR1 LEU 125 HA 0.18 0.13 0.21 -0.75 4.35 4.11 1s1iR1 LEU 125 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 1s1iR1 LEU 125 HB3 0.04 -0.00 0.01 -0.04 1.64 1.65 1s1iR1 LEU 125 HG 0.07 -0.10 -0.12 -0.04 1.64 1.44 1s1iR1 LEU 125 HD13 -0.02 -0.02 0.10 -0.04 0.93 0.95 1s1iR1 LEU 125 HD23 0.10 -0.03 -0.18 -0.04 0.89 0.74 1s1iR1 TRP 126 H 0.22 0.58 -0.09 -0.55 7.97 8.13 1s1iR1 TRP 126 HA 0.02 0.24 1.16 -0.75 4.62 5.29 1s1iR1 TRP 126 HB2 0.02 -0.12 0.12 -0.04 3.23 3.21 1s1iR1 TRP 126 HB3 0.01 0.11 0.07 -0.04 3.23 3.39 1s1iR1 TRP 126 HD1 0.02 0.43 -0.70 -0.04 7.22 6.94 1s1iR1 TRP 126 HE1 0.02 -0.04 -0.01 -0.04 10.20 10.12 1s1iR1 TRP 126 HE3 0.01 0.08 0.01 -0.04 7.59 7.66 1s1iR1 TRP 126 HZ2 0.01 -0.05 -0.01 -0.04 7.44 7.34 1s1iR1 TRP 126 HZ3 0.01 -0.05 -0.11 -0.04 7.13 6.94 1s1iR1 TRP 126 HH2 0.01 -0.04 -0.11 -0.04 7.19 7.01 1s1iR1 PRO 127 HA 0.09 0.14 0.80 -0.51 4.44 4.96 1s1iR1 PRO 127 HB2 0.03 -0.07 0.09 -0.04 2.28 2.28 1s1iR1 PRO 127 HB3 0.05 0.01 0.10 -0.04 2.02 2.13 1s1iR1 PRO 127 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 1s1iR1 PRO 127 HG3 0.04 0.02 0.03 -0.04 2.03 2.08 1s1iR1 PRO 127 HD2 0.09 0.16 0.24 -0.04 3.68 4.13 1s1iR1 PRO 127 HD3 0.12 0.38 -0.22 -0.04 3.65 3.89 1s1iR1 ARG 128 H 0.04 0.25 0.19 -0.55 8.46 8.39 1s1iR1 ARG 128 HA 0.03 -0.08 0.34 -0.75 4.34 3.87 1s1iR1 ARG 128 HB2 0.03 0.41 0.33 -0.04 1.90 2.63 1s1iR1 ARG 128 HB3 0.02 -0.13 0.05 -0.04 1.80 1.70 1s1iR1 ARG 128 HG2 -0.00 -0.06 -0.02 -0.04 1.67 1.55 1s1iR1 ARG 128 HG3 -0.00 -0.03 -0.34 -0.04 1.67 1.26 1s1iR1 ARG 128 HD2 -0.03 -0.09 -0.07 -0.04 3.22 2.99 1s1iR1 ARG 128 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 1s1iR1 VAL 129 H 0.15 0.53 -1.13 -0.55 8.24 7.25 1s1iR1 VAL 129 HA 0.11 0.03 0.35 -0.75 4.13 3.86 1s1iR1 VAL 129 HB 0.18 0.14 -0.05 -0.04 2.12 2.35 1s1iR1 VAL 129 HG13 0.06 -0.03 -0.29 -0.04 0.97 0.67 1s1iR1 VAL 129 HG23 0.41 0.03 -0.05 -0.04 0.95 1.29 1s1iR1 ALA 130 H 0.09 0.42 -0.03 -0.55 8.40 8.33 1s1iR1 ALA 130 HA 0.02 0.11 0.56 -0.75 4.34 4.28 1s1iR1 ALA 130 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1s1iR1 SER 131 H 0.01 0.14 -0.25 -0.55 8.46 7.82 1s1iR1 SER 131 HA 0.01 0.02 0.36 -0.75 4.49 4.13 1s1iR1 SER 131 HB2 0.03 -0.03 0.29 -0.04 3.95 4.19 1s1iR1 SER 131 HB3 0.03 0.29 -0.24 -0.04 3.93 3.97 1s1iR1 ASN 132 H 0.02 0.52 -0.15 -0.55 8.53 8.38 1s1iR1 ASN 132 HA 0.01 0.01 0.50 -0.75 4.76 4.52 1s1iR1 ASN 132 HB2 0.02 0.12 0.21 -0.04 2.88 3.19 1s1iR1 ASN 132 HB3 0.01 0.08 0.29 -0.04 2.79 3.13 1s1iR1 ASN 132 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 1s1iR1 ASN 132 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1s1iR1 SER 133 H 0.01 0.40 -0.64 -0.55 8.46 7.68 1s1iR1 SER 133 HA 0.01 0.26 0.50 -0.75 4.49 4.50 1s1iR1 SER 133 HB2 -0.01 0.25 -0.11 -0.04 3.95 4.04 1s1iR1 SER 133 HB3 -0.00 -0.16 0.01 -0.04 3.93 3.74 1s1iR1 GLY 134 H -0.00 0.08 0.01 -0.55 8.43 7.97 1s1iR1 GLY 134 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.80 1s1iR1 GLY 134 HA3 -0.00 0.29 0.76 -0.51 4.01 4.55 1s1iR1 VAL 135 H -0.01 0.38 -0.72 -0.55 8.24 7.34 1s1iR1 VAL 135 HA -0.02 0.00 0.36 -0.75 4.13 3.73 1s1iR1 VAL 135 HB -0.01 0.11 -0.02 -0.04 2.12 2.16 1s1iR1 VAL 135 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 1s1iR1 VAL 135 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 1s1iR1 VAL 136 H -0.03 0.19 0.17 -0.55 8.24 8.02 1s1iR1 VAL 136 HA -0.05 0.24 0.87 -0.75 4.13 4.43 1s1iR1 VAL 136 HB -0.08 -0.06 0.00 -0.04 2.12 1.95 1s1iR1 VAL 136 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.75 1s1iR1 VAL 136 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 1s1iR1 VAL 137 H -0.13 0.17 0.10 -0.55 8.24 7.82 1s1iR1 VAL 137 HA -0.20 -0.06 0.26 -0.75 4.13 3.38 1s1iR1 VAL 137 HB -0.07 0.31 0.21 -0.04 2.12 2.53 1s1iR1 VAL 137 HG13 -0.10 -0.01 0.07 -0.04 0.97 0.88 1s1iR1 VAL 137 HG23 -0.12 -0.04 -0.18 -0.04 0.95 0.56