============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 29 0.900 -71.988 -50.779 -34.269 -99.200 -91.000 TYR 32 0.840 -61.365 -47.141 -38.696 -99.200 -91.000 PHE 79 1.000 -52.770 -37.021 -51.012 -99.200 -91.000 PHE 100 1.000 -58.238 -23.435 -53.244 -99.200 -91.000 PHE 112 1.000 -67.817 -37.353 -54.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1rK1 MET 1 HA 0.03 -0.14 0.13 -0.75 4.52 3.78 3i1rK1 MET 1 HB2 -0.12 0.03 0.12 -0.04 2.15 2.14 3i1rK1 MET 1 HB3 -0.38 -0.01 -0.04 -0.04 2.03 1.56 3i1rK1 MET 1 HG2 -0.24 -0.04 -0.04 -0.04 2.63 2.27 3i1rK1 MET 1 HG3 -0.12 -0.06 0.00 -0.04 2.56 2.34 3i1rK1 MET 1 HE3 -1.06 0.00 -0.05 -0.04 2.10 0.95 3i1rK1 ILE 2 H 0.09 0.27 0.33 -0.55 8.25 8.39 3i1rK1 ILE 2 HA 0.04 0.11 0.30 -0.75 4.18 3.88 3i1rK1 ILE 2 HB 0.04 -0.12 0.16 -0.04 1.89 1.94 3i1rK1 ILE 2 HG12 0.01 -0.08 -0.08 -0.04 1.49 1.29 3i1rK1 ILE 2 HG13 0.01 0.04 -0.03 -0.04 1.21 1.19 3i1rK1 ILE 2 HG23 0.03 0.02 -0.27 -0.04 0.93 0.67 3i1rK1 ILE 2 HD13 0.02 0.04 -0.07 -0.04 0.88 0.83 3i1rK1 GLN 3 H 0.10 -0.23 0.13 -0.55 8.47 7.92 3i1rK1 GLN 3 HA 0.04 0.05 0.41 -0.75 4.36 4.11 3i1rK1 GLN 3 HB2 0.15 0.03 -0.03 -0.04 2.15 2.27 3i1rK1 GLN 3 HB3 0.15 0.04 -0.83 -0.04 2.02 1.34 3i1rK1 GLN 3 HG2 0.05 0.17 -0.34 -0.04 2.40 2.25 3i1rK1 GLN 3 HG3 0.04 -0.17 0.05 -0.04 2.39 2.26 3i1rK1 GLN 3 HE21 0.15 -0.06 -0.04 -0.04 6.97 6.97 3i1rK1 GLN 3 HE22 0.08 0.01 -0.02 -0.04 7.69 7.72 3i1rK1 GLU 4 H 0.01 0.05 0.11 -0.55 8.60 8.23 3i1rK1 GLU 4 HA 0.01 0.12 0.29 -0.75 4.29 3.96 3i1rK1 GLU 4 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 3i1rK1 GLU 4 HB3 0.00 0.01 -0.07 -0.04 1.99 1.89 3i1rK1 GLU 4 HG2 -0.00 -0.01 -0.38 -0.04 2.34 1.91 3i1rK1 GLU 4 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.19 3i1rK1 GLN 5 H 0.01 0.21 0.24 -0.55 8.47 8.39 3i1rK1 GLN 5 HA 0.01 -0.05 0.31 -0.75 4.36 3.88 3i1rK1 GLN 5 HB2 0.02 0.28 0.50 -0.04 2.15 2.90 3i1rK1 GLN 5 HB3 0.01 -0.19 0.25 -0.04 2.02 2.05 3i1rK1 GLN 5 HG2 0.01 0.02 -0.27 -0.04 2.40 2.13 3i1rK1 GLN 5 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 3i1rK1 GLN 5 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 3i1rK1 GLN 5 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 3i1rK1 THR 6 H 0.01 -0.01 0.07 -0.55 8.28 7.81 3i1rK1 THR 6 HA 0.01 -0.12 0.47 -0.75 4.39 4.00 3i1rK1 THR 6 HB 0.02 0.47 -0.35 -0.04 4.32 4.42 3i1rK1 THR 6 HG23 0.02 -0.06 -0.02 -0.04 1.22 1.11 3i1rK1 MET 7 H 0.01 0.01 0.16 -0.55 8.47 8.09 3i1rK1 MET 7 HA 0.00 0.21 0.71 -0.75 4.52 4.69 3i1rK1 MET 7 HB2 0.00 -0.03 0.06 -0.04 2.15 2.15 3i1rK1 MET 7 HB3 0.00 -0.05 0.04 -0.04 2.03 1.98 3i1rK1 MET 7 HG2 0.00 -0.05 0.03 -0.04 2.63 2.57 3i1rK1 MET 7 HG3 0.00 0.01 -0.01 -0.04 2.56 2.52 3i1rK1 MET 7 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 3i1rK1 LEU 8 H -0.00 0.48 0.37 -0.55 8.37 8.67 3i1rK1 LEU 8 HA -0.00 0.06 0.41 -0.75 4.35 4.06 3i1rK1 LEU 8 HB2 -0.01 -0.00 -0.18 -0.04 1.64 1.41 3i1rK1 LEU 8 HB3 -0.00 0.06 -0.01 -0.04 1.64 1.65 3i1rK1 LEU 8 HG -0.01 -0.08 -0.18 -0.04 1.64 1.34 3i1rK1 LEU 8 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.63 3i1rK1 LEU 8 HD23 0.00 -0.00 -0.27 -0.04 0.89 0.58 3i1rK1 ASN 9 H -0.01 0.46 0.27 -0.55 8.53 8.70 3i1rK1 ASN 9 HA -0.00 0.23 0.75 -0.75 4.76 4.98 3i1rK1 ASN 9 HB2 -0.01 0.03 0.01 -0.04 2.88 2.86 3i1rK1 ASN 9 HB3 -0.01 -0.03 0.17 -0.04 2.79 2.88 3i1rK1 ASN 9 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.98 3i1rK1 ASN 9 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.70 3i1rK1 VAL 10 H 0.01 0.20 0.26 -0.55 8.24 8.16 3i1rK1 VAL 10 HA -0.00 0.24 1.07 -0.75 4.13 4.69 3i1rK1 VAL 10 HB 0.04 -0.02 0.12 -0.04 2.12 2.21 3i1rK1 VAL 10 HG13 0.02 -0.09 0.06 -0.04 0.97 0.92 3i1rK1 VAL 10 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 3i1rK1 ALA 11 H 0.01 0.51 0.33 -0.55 8.40 8.70 3i1rK1 ALA 11 HA 0.17 0.18 0.72 -0.75 4.34 4.66 3i1rK1 ALA 11 HB3 -0.03 0.03 0.09 -0.04 1.41 1.45 3i1rK1 ASP 12 H 0.08 0.17 0.00 -0.55 8.40 8.11 3i1rK1 ASP 12 HA -0.19 0.52 0.99 -0.75 4.63 5.19 3i1rK1 ASP 12 HB2 -0.05 -0.09 0.14 -0.04 2.71 2.67 3i1rK1 ASP 12 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 3i1rK1 ASN 13 H 0.11 0.22 0.12 -0.55 8.53 8.43 3i1rK1 ASN 13 HA 0.23 0.12 0.46 -0.75 4.76 4.82 3i1rK1 ASN 13 HB2 0.09 -0.13 0.23 -0.04 2.88 3.03 3i1rK1 ASN 13 HB3 0.21 0.13 0.16 -0.04 2.79 3.25 3i1rK1 ASN 13 HD21 0.01 -0.05 0.11 -0.04 7.03 7.06 3i1rK1 ASN 13 HD22 0.07 0.14 0.08 -0.04 7.74 7.99 3i1rK1 SER 14 H 0.05 0.14 0.12 -0.55 8.46 8.23 3i1rK1 SER 14 HA 0.02 0.04 0.33 -0.75 4.49 4.13 3i1rK1 SER 14 HB2 0.02 0.04 0.02 -0.04 3.95 3.98 3i1rK1 SER 14 HB3 0.02 -0.13 -0.33 -0.04 3.93 3.45 3i1rK1 GLY 15 H 0.03 0.03 -0.33 -0.55 8.43 7.62 3i1rK1 GLY 15 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 3i1rK1 GLY 15 HA3 0.01 0.15 0.22 -0.51 4.01 3.89 3i1rK1 ALA 16 H 0.02 0.58 -0.15 -0.55 8.40 8.30 3i1rK1 ALA 16 HA 0.01 -0.00 0.27 -0.75 4.34 3.87 3i1rK1 ALA 16 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 3i1rK1 ARG 17 H 0.01 0.16 0.05 -0.55 8.46 8.13 3i1rK1 ARG 17 HA -0.01 0.03 0.40 -0.75 4.34 4.01 3i1rK1 ARG 17 HB2 -0.00 0.14 0.11 -0.04 1.90 2.11 3i1rK1 ARG 17 HB3 -0.01 -0.03 0.19 -0.04 1.80 1.91 3i1rK1 ARG 17 HG2 -0.01 -0.03 -0.14 -0.04 1.67 1.45 3i1rK1 ARG 17 HG3 -0.01 0.07 -0.16 -0.04 1.67 1.52 3i1rK1 ARG 17 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 3i1rK1 ARG 17 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.12 3i1rK1 ARG 18 H -0.00 0.10 0.28 -0.55 8.46 8.29 3i1rK1 ARG 18 HA -0.00 0.33 1.03 -0.75 4.34 4.95 3i1rK1 ARG 18 HB2 -0.00 0.02 -0.03 -0.04 1.90 1.84 3i1rK1 ARG 18 HB3 -0.00 0.01 -0.05 -0.04 1.80 1.72 3i1rK1 ARG 18 HG2 -0.00 -0.05 -0.18 -0.04 1.67 1.40 3i1rK1 ARG 18 HG3 -0.00 0.00 -0.06 -0.04 1.67 1.57 3i1rK1 ARG 18 HD2 -0.00 0.14 0.15 -0.04 3.22 3.46 3i1rK1 ARG 18 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.07 3i1rK1 VAL 19 H -0.00 0.32 0.22 -0.55 8.24 8.23 3i1rK1 VAL 19 HA 0.00 -0.03 1.03 -0.75 4.13 4.38 3i1rK1 VAL 19 HB 0.00 -0.03 -0.56 -0.04 2.12 1.49 3i1rK1 VAL 19 HG13 -0.00 0.11 -0.18 -0.04 0.97 0.86 3i1rK1 VAL 19 HG23 0.00 -0.02 -0.31 -0.04 0.95 0.58 3i1rK1 MET 20 H 0.00 0.81 0.34 -0.55 8.47 9.07 3i1rK1 MET 20 HA 0.00 0.29 1.16 -0.75 4.52 5.23 3i1rK1 MET 20 HB2 0.00 -0.07 -0.14 -0.04 2.15 1.90 3i1rK1 MET 20 HB3 0.00 -0.00 0.07 -0.04 2.03 2.06 3i1rK1 MET 20 HG2 0.00 -0.08 -0.48 -0.04 2.63 2.04 3i1rK1 MET 20 HG3 0.01 0.35 -0.36 -0.04 2.56 2.51 3i1rK1 MET 20 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 3i1rK1 CYS 21 H 0.01 0.62 0.24 -0.55 8.50 8.82 3i1rK1 CYS 21 HA 0.00 0.02 0.63 -0.75 4.58 4.48 3i1rK1 CYS 21 HB2 0.01 -0.18 0.04 -0.04 2.97 2.80 3i1rK1 CYS 21 HB3 0.01 0.52 0.33 -0.04 2.97 3.80 3i1rK1 ILE 22 H 0.00 0.47 0.27 -0.55 8.25 8.44 3i1rK1 ILE 22 HA 0.00 0.20 1.12 -0.75 4.18 4.75 3i1rK1 ILE 22 HB -0.00 -0.04 0.10 -0.04 1.89 1.91 3i1rK1 ILE 22 HG12 0.00 0.04 -0.45 -0.04 1.49 1.04 3i1rK1 ILE 22 HG13 -0.00 -0.03 -0.42 -0.04 1.21 0.71 3i1rK1 ILE 22 HG23 0.00 0.04 -0.14 -0.04 0.93 0.78 3i1rK1 ILE 22 HD13 0.00 -0.00 -0.16 -0.04 0.88 0.68 3i1rK1 LYS 23 H 0.00 0.32 0.08 -0.55 8.42 8.27 3i1rK1 LYS 23 HA -0.01 0.06 0.31 -0.75 4.32 3.93 3i1rK1 LYS 23 HB2 -0.01 0.26 -0.05 -0.04 1.87 2.03 3i1rK1 LYS 23 HB3 -0.00 -0.11 -0.11 -0.04 1.79 1.52 3i1rK1 LYS 23 HG2 -0.01 -0.06 -0.26 -0.04 1.46 1.09 3i1rK1 LYS 23 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.41 3i1rK1 LYS 23 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 3i1rK1 LYS 23 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 3i1rK1 LYS 23 HE2 -0.02 0.02 0.15 -0.04 2.99 3.11 3i1rK1 LYS 23 HE3 -0.01 0.05 0.08 -0.04 2.99 3.07 3i1rK1 VAL 24 H -0.01 0.24 0.05 -0.55 8.24 7.97 3i1rK1 VAL 24 HA 0.01 0.10 0.89 -0.75 4.13 4.37 3i1rK1 VAL 24 HB -0.02 0.15 -0.04 -0.04 2.12 2.17 3i1rK1 VAL 24 HG13 0.02 -0.00 -0.40 -0.04 0.97 0.54 3i1rK1 VAL 24 HG23 0.01 0.02 -0.19 -0.04 0.95 0.75 3i1rK1 LEU 25 H 0.01 0.27 0.16 -0.55 8.37 8.27 3i1rK1 LEU 25 HA 0.00 0.09 0.59 -0.75 4.35 4.28 3i1rK1 LEU 25 HB2 0.02 0.04 -0.11 -0.04 1.64 1.55 3i1rK1 LEU 25 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 3i1rK1 LEU 25 HG 0.01 -0.03 -0.17 -0.04 1.64 1.41 3i1rK1 LEU 25 HD13 0.02 0.01 -0.31 -0.04 0.93 0.61 3i1rK1 LEU 25 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 3i1rK1 GLY 26 H 0.01 0.10 0.12 -0.55 8.43 8.11 3i1rK1 GLY 26 HA2 0.02 -0.00 0.28 -0.51 4.01 3.79 3i1rK1 GLY 26 HA3 0.02 0.22 0.83 -0.51 4.01 4.56 3i1rK1 GLY 27 H 0.00 0.25 0.01 -0.55 8.43 8.15 3i1rK1 GLY 27 HA2 0.01 0.03 0.43 -0.51 4.01 3.96 3i1rK1 GLY 27 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 3i1rK1 SER 28 H 0.01 0.13 0.15 -0.55 8.46 8.20 3i1rK1 SER 28 HA -0.03 0.08 0.64 -0.75 4.49 4.42 3i1rK1 SER 28 HB2 0.02 0.05 0.01 -0.04 3.95 3.99 3i1rK1 SER 28 HB3 -0.02 0.03 0.13 -0.04 3.93 4.04 3i1rK1 HIS 29 H -0.12 0.14 0.15 -0.55 8.41 8.04 3i1rK1 HIS 29 HA -0.03 0.03 0.39 -0.75 4.63 4.26 3i1rK1 HIS 29 HB2 -0.02 0.12 -0.28 -0.04 3.26 3.04 3i1rK1 HIS 29 HB3 -0.03 -0.00 -0.05 -0.04 3.20 3.07 3i1rK1 HIS 29 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.81 3i1rK1 HIS 29 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 3i1rK1 ARG 30 H 0.04 0.26 -0.74 -0.55 8.46 7.47 3i1rK1 ARG 30 HA -0.02 -0.06 0.30 -0.75 4.34 3.81 3i1rK1 ARG 30 HB2 0.01 -0.02 -0.09 -0.04 1.90 1.76 3i1rK1 ARG 30 HB3 -0.00 0.10 -0.18 -0.04 1.80 1.68 3i1rK1 ARG 30 HG2 -0.02 -0.16 -0.23 -0.04 1.67 1.22 3i1rK1 ARG 30 HG3 0.02 -0.02 -0.06 -0.04 1.67 1.57 3i1rK1 ARG 30 HD2 0.01 0.01 -0.43 -0.04 3.22 2.77 3i1rK1 ARG 30 HD3 0.02 0.10 -0.20 -0.04 3.22 3.10 3i1rK1 ARG 31 H -0.15 0.00 0.16 -0.55 8.46 7.92 3i1rK1 ARG 31 HA -0.24 0.27 0.50 -0.75 4.34 4.11 3i1rK1 ARG 31 HB2 -1.03 -0.06 0.09 -0.04 1.90 0.85 3i1rK1 ARG 31 HB3 -1.31 0.00 -0.03 -0.04 1.80 0.42 3i1rK1 ARG 31 HG2 -0.22 0.12 -0.05 -0.04 1.67 1.47 3i1rK1 ARG 31 HG3 -0.20 -0.05 -0.03 -0.04 1.67 1.34 3i1rK1 ARG 31 HD2 -0.16 -0.03 -0.02 -0.04 3.22 2.97 3i1rK1 ARG 31 HD3 -0.35 0.00 -0.03 -0.04 3.22 2.81 3i1rK1 TYR 32 H -0.05 0.09 0.12 -0.55 8.29 7.90 3i1rK1 TYR 32 HA 0.01 0.15 1.03 -0.75 4.56 5.01 3i1rK1 TYR 32 HB2 0.01 -0.01 -0.06 -0.04 3.06 2.96 3i1rK1 TYR 32 HB3 0.01 -0.00 -0.03 -0.04 2.98 2.92 3i1rK1 TYR 32 HD2 0.01 0.03 -0.15 -0.04 7.15 7.01 3i1rK1 TYR 32 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 3i1rK1 ALA 33 H 0.13 0.02 0.27 -0.55 8.40 8.27 3i1rK1 ALA 33 HA 0.07 0.16 0.72 -0.75 4.34 4.53 3i1rK1 ALA 33 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 3i1rK1 GLY 34 H 0.04 0.09 0.01 -0.55 8.43 8.03 3i1rK1 GLY 34 HA2 0.02 0.20 0.53 -0.51 4.01 4.25 3i1rK1 GLY 34 HA3 0.03 0.04 0.29 -0.51 4.01 3.86 3i1rK1 VAL 35 H 0.03 0.19 0.08 -0.55 8.24 7.99 3i1rK1 VAL 35 HA 0.04 0.10 0.40 -0.75 4.13 3.92 3i1rK1 VAL 35 HB 0.03 -0.21 -0.10 -0.04 2.12 1.80 3i1rK1 VAL 35 HG13 0.03 0.05 -0.05 -0.04 0.97 0.96 3i1rK1 VAL 35 HG23 0.03 0.00 0.03 -0.04 0.95 0.98 3i1rK1 GLY 36 H 0.02 -0.07 -0.03 -0.55 8.43 7.80 3i1rK1 GLY 36 HA2 -0.06 0.57 0.70 -0.51 4.01 4.71 3i1rK1 GLY 36 HA3 -0.04 -0.07 0.41 -0.51 4.01 3.79 3i1rK1 ASP 37 H 0.01 0.30 0.15 -0.55 8.40 8.31 3i1rK1 ASP 37 HA 0.06 0.14 0.73 -0.75 4.63 4.80 3i1rK1 ASP 37 HB2 0.03 -0.10 0.12 -0.04 2.71 2.72 3i1rK1 ASP 37 HB3 0.04 0.12 0.21 -0.04 2.70 3.03 3i1rK1 ILE 38 H 0.06 0.14 0.22 -0.55 8.25 8.11 3i1rK1 ILE 38 HA 0.04 0.32 0.97 -0.75 4.18 4.75 3i1rK1 ILE 38 HB 0.05 -0.04 0.01 -0.04 1.89 1.87 3i1rK1 ILE 38 HG12 0.11 -0.07 0.10 -0.04 1.49 1.59 3i1rK1 ILE 38 HG13 0.10 -0.00 0.01 -0.04 1.21 1.28 3i1rK1 ILE 38 HG23 0.07 0.01 0.03 -0.04 0.93 1.01 3i1rK1 ILE 38 HD13 0.31 0.02 -0.16 -0.04 0.88 1.01 3i1rK1 ILE 39 H 0.02 0.41 0.39 -0.55 8.25 8.52 3i1rK1 ILE 39 HA 0.01 0.09 1.00 -0.75 4.18 4.54 3i1rK1 ILE 39 HB 0.01 -0.04 -0.29 -0.04 1.89 1.52 3i1rK1 ILE 39 HG12 0.01 0.13 0.16 -0.04 1.49 1.75 3i1rK1 ILE 39 HG13 0.01 -0.06 0.01 -0.04 1.21 1.13 3i1rK1 ILE 39 HG23 -0.00 0.02 -0.32 -0.04 0.93 0.59 3i1rK1 ILE 39 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 3i1rK1 LYS 40 H 0.01 0.69 0.37 -0.55 8.42 8.93 3i1rK1 LYS 40 HA 0.01 0.28 1.05 -0.75 4.32 4.90 3i1rK1 LYS 40 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 3i1rK1 LYS 40 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 3i1rK1 LYS 40 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 3i1rK1 LYS 40 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 3i1rK1 LYS 40 HD2 0.01 0.13 -0.08 -0.04 1.69 1.70 3i1rK1 LYS 40 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 3i1rK1 LYS 40 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 3i1rK1 LYS 40 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 3i1rK1 ILE 41 H 0.00 0.66 0.39 -0.55 8.25 8.76 3i1rK1 ILE 41 HA 0.00 0.20 0.88 -0.75 4.18 4.51 3i1rK1 ILE 41 HB 0.00 -0.03 -0.44 -0.04 1.89 1.38 3i1rK1 ILE 41 HG12 -0.00 -0.05 -0.39 -0.04 1.49 1.01 3i1rK1 ILE 41 HG13 0.00 -0.04 -0.37 -0.04 1.21 0.76 3i1rK1 ILE 41 HG23 0.00 -0.05 -0.46 -0.04 0.93 0.38 3i1rK1 ILE 41 HD13 0.00 0.02 -0.35 -0.04 0.88 0.51 3i1rK1 THR 42 H 0.00 0.51 0.23 -0.55 8.28 8.47 3i1rK1 THR 42 HA 0.00 0.29 0.90 -0.75 4.39 4.83 3i1rK1 THR 42 HB 0.00 -0.00 -0.05 -0.04 4.32 4.23 3i1rK1 THR 42 HG23 0.00 0.07 0.02 -0.04 1.22 1.28 3i1rK1 ILE 43 H 0.00 0.70 0.14 -0.55 8.25 8.55 3i1rK1 ILE 43 HA 0.00 -0.01 0.49 -0.75 4.18 3.91 3i1rK1 ILE 43 HB 0.00 -0.08 0.21 -0.04 1.89 1.98 3i1rK1 ILE 43 HG12 0.00 0.12 -0.06 -0.04 1.49 1.51 3i1rK1 ILE 43 HG13 0.00 0.03 -0.04 -0.04 1.21 1.16 3i1rK1 ILE 43 HG23 0.00 0.00 -0.30 -0.04 0.93 0.60 3i1rK1 ILE 43 HD13 0.00 -0.04 -0.24 -0.04 0.88 0.56 3i1rK1 LYS 44 H 0.00 0.35 0.47 -0.55 8.42 8.69 3i1rK1 LYS 44 HA 0.00 0.19 1.04 -0.75 4.32 4.80 3i1rK1 LYS 44 HB2 0.00 -0.05 -0.17 -0.04 1.87 1.61 3i1rK1 LYS 44 HB3 0.00 0.00 0.09 -0.04 1.79 1.84 3i1rK1 LYS 44 HG2 0.00 0.04 -0.15 -0.04 1.46 1.32 3i1rK1 LYS 44 HG3 0.00 -0.03 -0.10 -0.04 1.46 1.29 3i1rK1 LYS 44 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 3i1rK1 LYS 44 HD3 0.00 0.06 -0.13 -0.04 1.68 1.57 3i1rK1 LYS 44 HE2 0.00 0.02 -0.09 -0.04 2.99 2.88 3i1rK1 LYS 44 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 3i1rK1 GLU 45 H 0.00 0.17 0.12 -0.55 8.60 8.34 3i1rK1 GLU 45 HA -0.00 0.28 1.15 -0.75 4.29 4.96 3i1rK1 GLU 45 HB2 -0.00 -0.60 0.36 -0.04 2.09 1.81 3i1rK1 GLU 45 HB3 -0.00 0.08 0.16 -0.04 1.99 2.19 3i1rK1 GLU 45 HG2 -0.00 0.09 -0.12 -0.04 2.34 2.26 3i1rK1 GLU 45 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 3i1rK1 ALA 46 H 0.00 0.27 0.34 -0.55 8.40 8.47 3i1rK1 ALA 46 HA 0.00 0.37 0.37 -0.75 4.34 4.33 3i1rK1 ALA 46 HB3 0.00 0.04 -0.35 -0.04 1.41 1.06 3i1rK1 ILE 47 H 0.00 0.19 0.12 -0.55 8.25 8.01 3i1rK1 ILE 47 HA -0.00 0.13 0.37 -0.75 4.18 3.92 3i1rK1 ILE 47 HB -0.00 0.09 0.02 -0.04 1.89 1.96 3i1rK1 ILE 47 HG12 -0.01 -0.08 -0.04 -0.04 1.49 1.32 3i1rK1 ILE 47 HG13 -0.01 0.02 0.03 -0.04 1.21 1.22 3i1rK1 ILE 47 HG23 0.00 -0.05 -0.30 -0.04 0.93 0.55 3i1rK1 ILE 47 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 3i1rK1 PRO 48 HA 0.00 0.09 0.36 -0.51 4.44 4.38 3i1rK1 PRO 48 HB2 -0.00 -0.19 0.18 -0.04 2.28 2.23 3i1rK1 PRO 48 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 3i1rK1 PRO 48 HG2 -0.00 0.00 0.10 -0.04 2.03 2.08 3i1rK1 PRO 48 HG3 -0.00 0.08 0.12 -0.04 2.03 2.18 3i1rK1 PRO 48 HD2 -0.00 0.02 0.14 -0.04 3.68 3.79 3i1rK1 PRO 48 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 3i1rK1 ARG 49 H 0.00 -0.03 -0.05 -0.55 8.46 7.83 3i1rK1 ARG 49 HA 0.00 0.10 0.35 -0.75 4.34 4.04 3i1rK1 ARG 49 HB2 0.00 -0.02 0.14 -0.04 1.90 1.99 3i1rK1 ARG 49 HB3 0.01 -0.36 0.22 -0.04 1.80 1.63 3i1rK1 ARG 49 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 3i1rK1 ARG 49 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 3i1rK1 ARG 49 HD2 0.01 -0.19 -0.01 -0.04 3.22 2.99 3i1rK1 ARG 49 HD3 0.01 0.22 -0.18 -0.04 3.22 3.22 3i1rK1 GLY 50 H 0.01 -0.05 0.04 -0.55 8.43 7.89 3i1rK1 GLY 50 HA2 0.02 -0.18 0.34 -0.51 4.01 3.68 3i1rK1 GLY 50 HA3 0.01 0.03 0.12 -0.51 4.01 3.66 3i1rK1 LYS 51 H 0.01 -0.16 -0.01 -0.55 8.42 7.71 3i1rK1 LYS 51 HA 0.01 0.13 0.43 -0.75 4.32 4.13 3i1rK1 LYS 51 HB2 0.01 -0.14 0.08 -0.04 1.87 1.78 3i1rK1 LYS 51 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.75 3i1rK1 LYS 51 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 3i1rK1 LYS 51 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 3i1rK1 LYS 51 HD2 0.01 0.08 0.11 -0.04 1.69 1.85 3i1rK1 LYS 51 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 3i1rK1 LYS 51 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.80 3i1rK1 LYS 51 HE3 0.01 0.05 -0.66 -0.04 2.99 2.35 3i1rK1 VAL 52 H 0.01 -0.03 -0.15 -0.55 8.24 7.52 3i1rK1 VAL 52 HA 0.01 0.22 0.88 -0.75 4.13 4.48 3i1rK1 VAL 52 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 3i1rK1 VAL 52 HG13 0.01 0.01 -0.03 -0.04 0.97 0.91 3i1rK1 VAL 52 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 3i1rK1 LYS 53 H 0.00 0.11 0.15 -0.55 8.42 8.13 3i1rK1 LYS 53 HA 0.00 0.23 0.55 -0.75 4.32 4.35 3i1rK1 LYS 53 HB2 0.00 -0.09 0.13 -0.04 1.87 1.88 3i1rK1 LYS 53 HB3 0.00 0.20 -0.07 -0.04 1.79 1.88 3i1rK1 LYS 53 HG2 0.00 -0.06 -0.06 -0.04 1.46 1.30 3i1rK1 LYS 53 HG3 0.00 0.06 -0.09 -0.04 1.46 1.40 3i1rK1 LYS 53 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 3i1rK1 LYS 53 HD3 0.00 0.06 -0.03 -0.04 1.68 1.67 3i1rK1 LYS 53 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 3i1rK1 LYS 53 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 3i1rK1 LYS 54 H 0.00 0.17 0.06 -0.55 8.42 8.10 3i1rK1 LYS 54 HA 0.00 0.06 0.25 -0.75 4.32 3.88 3i1rK1 LYS 54 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 3i1rK1 LYS 54 HB3 0.00 0.01 0.01 -0.04 1.79 1.78 3i1rK1 LYS 54 HG2 0.00 -0.01 -0.26 -0.04 1.46 1.14 3i1rK1 LYS 54 HG3 0.00 0.04 -0.00 -0.04 1.46 1.46 3i1rK1 LYS 54 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.54 3i1rK1 LYS 54 HD3 -0.00 0.12 -0.06 -0.04 1.68 1.70 3i1rK1 LYS 54 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 3i1rK1 LYS 54 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3i1rK1 GLY 55 H 0.00 0.58 0.29 -0.55 8.43 8.75 3i1rK1 GLY 55 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 3i1rK1 GLY 55 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 3i1rK1 ASP 56 H 0.00 0.28 -0.83 -0.55 8.40 7.30 3i1rK1 ASP 56 HA 0.00 0.07 0.60 -0.75 4.63 4.54 3i1rK1 ASP 56 HB2 0.00 0.05 0.09 -0.04 2.71 2.82 3i1rK1 ASP 56 HB3 0.00 -0.03 0.02 -0.04 2.70 2.64 3i1rK1 VAL 57 H 0.00 0.20 0.22 -0.55 8.24 8.11 3i1rK1 VAL 57 HA 0.00 0.25 1.06 -0.75 4.13 4.69 3i1rK1 VAL 57 HB 0.00 -0.05 0.18 -0.04 2.12 2.21 3i1rK1 VAL 57 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 3i1rK1 VAL 57 HG23 0.00 0.05 -0.06 -0.04 0.95 0.90 3i1rK1 LEU 58 H 0.00 0.47 0.23 -0.55 8.37 8.53 3i1rK1 LEU 58 HA 0.01 0.07 0.52 -0.75 4.35 4.19 3i1rK1 LEU 58 HB2 0.01 0.07 0.28 -0.04 1.64 1.96 3i1rK1 LEU 58 HB3 0.01 0.02 0.21 -0.04 1.64 1.83 3i1rK1 LEU 58 HG 0.01 -0.04 -0.26 -0.04 1.64 1.31 3i1rK1 LEU 58 HD13 0.01 0.01 -0.09 -0.04 0.93 0.81 3i1rK1 LEU 58 HD23 0.01 -0.09 -0.51 -0.04 0.89 0.25 3i1rK1 LYS 59 H 0.01 0.35 0.16 -0.55 8.42 8.39 3i1rK1 LYS 59 HA 0.01 0.32 1.10 -0.75 4.32 5.00 3i1rK1 LYS 59 HB2 0.03 -0.01 -0.09 -0.04 1.87 1.76 3i1rK1 LYS 59 HB3 0.03 0.00 0.19 -0.04 1.79 1.97 3i1rK1 LYS 59 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 3i1rK1 LYS 59 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.34 3i1rK1 LYS 59 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.61 3i1rK1 LYS 59 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 3i1rK1 LYS 59 HE2 0.02 0.46 0.12 -0.04 2.99 3.55 3i1rK1 LYS 59 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 3i1rK1 ALA 60 H 0.01 0.39 0.32 -0.55 8.40 8.58 3i1rK1 ALA 60 HA -0.01 0.20 0.71 -0.75 4.34 4.49 3i1rK1 ALA 60 HB3 -0.02 -0.01 -0.37 -0.04 1.41 0.97 3i1rK1 VAL 61 H -0.10 0.44 0.28 -0.55 8.24 8.31 3i1rK1 VAL 61 HA -0.09 0.36 1.06 -0.75 4.13 4.70 3i1rK1 VAL 61 HB -0.37 -0.04 -0.10 -0.04 2.12 1.58 3i1rK1 VAL 61 HG13 -0.45 0.01 -0.13 -0.04 0.97 0.36 3i1rK1 VAL 61 HG23 -0.54 -0.00 -0.08 -0.04 0.95 0.28 3i1rK1 VAL 62 H -0.07 0.46 0.11 -0.55 8.24 8.19 3i1rK1 VAL 62 HA -0.07 0.04 0.62 -0.75 4.13 3.97 3i1rK1 VAL 62 HB -0.03 0.11 0.01 -0.04 2.12 2.16 3i1rK1 VAL 62 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.66 3i1rK1 VAL 62 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 3i1rK1 VAL 63 H -0.11 0.69 0.52 -0.55 8.24 8.79 3i1rK1 VAL 63 HA -0.14 0.18 0.97 -0.75 4.13 4.39 3i1rK1 VAL 63 HB -0.14 -0.04 -0.04 -0.04 2.12 1.87 3i1rK1 VAL 63 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.61 3i1rK1 VAL 63 HG23 -0.17 -0.02 -0.11 -0.04 0.95 0.61 3i1rK1 ARG 64 H -0.15 0.34 0.27 -0.55 8.46 8.37 3i1rK1 ARG 64 HA -0.41 0.14 0.85 -0.75 4.34 4.17 3i1rK1 ARG 64 HB2 -0.29 -0.07 -0.03 -0.04 1.90 1.46 3i1rK1 ARG 64 HB3 -0.53 0.06 -0.09 -0.04 1.80 1.20 3i1rK1 ARG 64 HG2 -1.65 0.02 -0.16 -0.04 1.67 -0.17 3i1rK1 ARG 64 HG3 -0.49 0.00 -0.41 -0.04 1.67 0.74 3i1rK1 ARG 64 HD2 -0.63 -0.10 -0.13 -0.04 3.22 2.33 3i1rK1 ARG 64 HD3 -0.46 0.13 -0.14 -0.04 3.22 2.71 3i1rK1 THR 65 H 0.19 0.28 0.19 -0.55 8.28 8.40 3i1rK1 THR 65 HA 0.03 0.16 0.96 -0.75 4.39 4.79 3i1rK1 THR 65 HB 0.03 0.12 0.11 -0.04 4.32 4.54 3i1rK1 THR 65 HG23 0.03 0.00 -0.28 -0.04 1.22 0.92 3i1rK1 LYS 66 H 0.05 0.16 0.06 -0.55 8.42 8.13 3i1rK1 LYS 66 HA 0.09 0.26 0.73 -0.75 4.32 4.65 3i1rK1 LYS 66 HB2 0.05 0.07 -0.05 -0.04 1.87 1.89 3i1rK1 LYS 66 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 3i1rK1 LYS 66 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 3i1rK1 LYS 66 HG3 0.01 -0.01 -0.16 -0.04 1.46 1.27 3i1rK1 LYS 66 HD2 0.02 -0.01 0.09 -0.04 1.69 1.75 3i1rK1 LYS 66 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.58 3i1rK1 LYS 66 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3i1rK1 LYS 66 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 3i1rK1 LYS 67 H 0.03 0.02 -0.16 -0.55 8.42 7.75 3i1rK1 LYS 67 HA -0.01 0.10 0.48 -0.75 4.32 4.13 3i1rK1 LYS 67 HB2 -0.01 0.08 0.11 -0.04 1.87 2.00 3i1rK1 LYS 67 HB3 -0.01 -0.05 -0.07 -0.04 1.79 1.62 3i1rK1 LYS 67 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 3i1rK1 LYS 67 HG3 -0.08 0.02 -0.01 -0.04 1.46 1.34 3i1rK1 LYS 67 HD2 -0.04 -0.04 -0.11 -0.04 1.69 1.46 3i1rK1 LYS 67 HD3 -0.03 0.04 0.07 -0.04 1.68 1.71 3i1rK1 LYS 67 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.89 3i1rK1 LYS 67 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.82 3i1rK1 GLY 68 H 0.04 0.04 -0.05 -0.55 8.43 7.91 3i1rK1 GLY 68 HA2 0.06 0.11 0.27 -0.51 4.01 3.94 3i1rK1 GLY 68 HA3 -0.00 0.19 0.68 -0.51 4.01 4.37 3i1rK1 VAL 69 H -0.01 0.31 0.21 -0.55 8.24 8.21 3i1rK1 VAL 69 HA 0.02 -0.03 0.64 -0.75 4.13 4.00 3i1rK1 VAL 69 HB 0.04 0.12 -0.52 -0.04 2.12 1.72 3i1rK1 VAL 69 HG13 0.01 -0.07 -0.29 -0.04 0.97 0.58 3i1rK1 VAL 69 HG23 0.06 0.04 0.14 -0.04 0.95 1.14 3i1rK1 ARG 70 H 0.01 0.02 0.08 -0.55 8.46 8.01 3i1rK1 ARG 70 HA -0.01 0.57 1.02 -0.75 4.34 5.16 3i1rK1 ARG 70 HB2 0.00 -0.26 0.16 -0.04 1.90 1.76 3i1rK1 ARG 70 HB3 -0.00 0.13 -0.04 -0.04 1.80 1.85 3i1rK1 ARG 70 HG2 -0.01 -0.13 -0.54 -0.04 1.67 0.95 3i1rK1 ARG 70 HG3 -0.00 -0.05 -0.10 -0.04 1.67 1.48 3i1rK1 ARG 70 HD2 -0.01 0.31 -0.04 -0.04 3.22 3.44 3i1rK1 ARG 70 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 3i1rK1 ARG 71 H 0.01 0.07 0.14 -0.55 8.46 8.12 3i1rK1 ARG 71 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 3i1rK1 ARG 71 HB2 0.01 0.24 0.17 -0.04 1.90 2.28 3i1rK1 ARG 71 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 3i1rK1 ARG 71 HG2 0.02 -0.19 -0.17 -0.04 1.67 1.29 3i1rK1 ARG 71 HG3 0.02 0.01 -0.08 -0.04 1.67 1.57 3i1rK1 ARG 71 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3i1rK1 ARG 71 HD3 0.02 0.05 0.02 -0.04 3.22 3.26 3i1rK1 PRO 72 HA 0.00 0.31 1.05 -0.51 4.44 5.29 3i1rK1 PRO 72 HB2 0.00 -0.01 0.19 -0.04 2.28 2.42 3i1rK1 PRO 72 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 3i1rK1 PRO 72 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 3i1rK1 PRO 72 HG3 0.01 0.02 -0.02 -0.04 2.03 1.99 3i1rK1 PRO 72 HD2 0.00 0.06 0.10 -0.04 3.68 3.79 3i1rK1 PRO 72 HD3 0.01 0.09 0.33 -0.04 3.65 4.03 3i1rK1 ASP 73 H 0.00 0.13 0.11 -0.55 8.40 8.10 3i1rK1 ASP 73 HA -0.00 0.04 0.42 -0.75 4.63 4.33 3i1rK1 ASP 73 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 3i1rK1 ASP 73 HB3 -0.00 -0.03 -0.16 -0.04 2.70 2.46 3i1rK1 GLY 74 H -0.00 1.13 0.70 -0.55 8.43 9.71 3i1rK1 GLY 74 HA2 -0.00 -0.03 0.28 -0.51 4.01 3.74 3i1rK1 GLY 74 HA3 -0.01 0.13 0.89 -0.51 4.01 4.51 3i1rK1 SER 75 H -0.01 -0.02 -0.03 -0.55 8.46 7.86 3i1rK1 SER 75 HA -0.02 0.04 0.29 -0.75 4.49 4.05 3i1rK1 SER 75 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.92 3i1rK1 SER 75 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.96 3i1rK1 VAL 76 H -0.03 0.18 0.24 -0.55 8.24 8.07 3i1rK1 VAL 76 HA -0.03 0.46 0.90 -0.75 4.13 4.70 3i1rK1 VAL 76 HB -0.03 -0.09 0.09 -0.04 2.12 2.04 3i1rK1 VAL 76 HG13 -0.04 -0.04 -0.10 -0.04 0.97 0.75 3i1rK1 VAL 76 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 3i1rK1 ILE 77 H -0.06 0.36 0.16 -0.55 8.25 8.16 3i1rK1 ILE 77 HA -0.16 0.16 0.95 -0.75 4.18 4.38 3i1rK1 ILE 77 HB -0.11 -0.07 0.05 -0.04 1.89 1.72 3i1rK1 ILE 77 HG12 -0.11 -0.02 -0.03 -0.04 1.49 1.29 3i1rK1 ILE 77 HG13 -0.12 0.09 0.05 -0.04 1.21 1.18 3i1rK1 ILE 77 HG23 -0.52 0.01 -0.24 -0.04 0.93 0.13 3i1rK1 ILE 77 HD13 -0.05 -0.04 -0.27 -0.04 0.88 0.49 3i1rK1 ARG 78 H -0.20 0.16 0.10 -0.55 8.46 7.97 3i1rK1 ARG 78 HA -0.10 0.17 0.75 -0.75 4.34 4.41 3i1rK1 ARG 78 HB2 -0.08 -0.08 -0.03 -0.04 1.90 1.67 3i1rK1 ARG 78 HB3 -0.03 0.24 0.06 -0.04 1.80 2.03 3i1rK1 ARG 78 HG2 -0.05 0.12 -0.22 -0.04 1.67 1.48 3i1rK1 ARG 78 HG3 -0.07 -0.10 -0.14 -0.04 1.67 1.32 3i1rK1 ARG 78 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3i1rK1 ARG 78 HD3 -0.02 0.15 0.04 -0.04 3.22 3.34 3i1rK1 PHE 79 H 0.13 0.44 0.22 -0.55 8.34 8.58 3i1rK1 PHE 79 HA -0.00 0.16 0.83 -0.75 4.62 4.86 3i1rK1 PHE 79 HB2 -0.00 0.09 -0.11 -0.04 3.15 3.08 3i1rK1 PHE 79 HB3 -0.00 -0.05 -0.04 -0.04 3.06 2.92 3i1rK1 PHE 79 HD2 -0.00 0.02 -0.01 -0.04 7.28 7.24 3i1rK1 PHE 79 HE2 -0.00 -0.01 -0.13 -0.04 7.38 7.20 3i1rK1 PHE 79 HZ -0.01 -0.03 -0.27 -0.04 7.32 6.97 3i1rK1 ASP 80 H 0.14 0.15 0.07 -0.55 8.40 8.21 3i1rK1 ASP 80 HA 0.05 0.08 0.25 -0.75 4.63 4.26 3i1rK1 ASP 80 HB2 0.07 -0.02 0.09 -0.04 2.71 2.81 3i1rK1 ASP 80 HB3 0.04 0.02 0.02 -0.04 2.70 2.73 3i1rK1 GLY 81 H 0.12 0.18 -0.71 -0.55 8.43 7.48 3i1rK1 GLY 81 HA2 0.03 0.12 0.71 -0.51 4.01 4.36 3i1rK1 GLY 81 HA3 0.03 0.02 0.11 -0.51 4.01 3.66 3i1rK1 ASN 82 H 0.01 0.14 0.18 -0.55 8.53 8.31 3i1rK1 ASN 82 HA -0.01 0.36 0.92 -0.75 4.76 5.27 3i1rK1 ASN 82 HB2 0.00 0.01 0.20 -0.04 2.88 3.06 3i1rK1 ASN 82 HB3 -0.01 0.04 0.12 -0.04 2.79 2.91 3i1rK1 ASN 82 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 3i1rK1 ASN 82 HD22 0.01 0.06 0.09 -0.04 7.74 7.86 3i1rK1 ALA 83 H -0.05 0.43 0.35 -0.55 8.40 8.58 3i1rK1 ALA 83 HA -0.03 0.25 0.74 -0.75 4.34 4.54 3i1rK1 ALA 83 HB3 -0.07 -0.01 -0.26 -0.04 1.41 1.03 3i1rK1 CYS 84 H -0.04 0.51 0.33 -0.55 8.50 8.75 3i1rK1 CYS 84 HA -0.08 0.21 1.17 -0.75 4.58 5.13 3i1rK1 CYS 84 HB2 -0.05 -0.01 -0.24 -0.04 2.97 2.64 3i1rK1 CYS 84 HB3 -0.03 -0.01 -0.32 -0.04 2.97 2.56 3i1rK1 VAL 85 H -0.09 0.62 0.30 -0.55 8.24 8.52 3i1rK1 VAL 85 HA -0.04 0.03 0.94 -0.75 4.13 4.30 3i1rK1 VAL 85 HB -0.13 -0.00 0.11 -0.04 2.12 2.06 3i1rK1 VAL 85 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.77 3i1rK1 VAL 85 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.64 3i1rK1 LEU 86 H -0.01 0.10 0.09 -0.55 8.37 7.99 3i1rK1 LEU 86 HA -0.01 0.16 0.43 -0.75 4.35 4.19 3i1rK1 LEU 86 HB2 0.00 -0.12 0.14 -0.04 1.64 1.62 3i1rK1 LEU 86 HB3 0.00 0.09 -0.06 -0.04 1.64 1.63 3i1rK1 LEU 86 HG 0.00 -0.04 -0.06 -0.04 1.64 1.50 3i1rK1 LEU 86 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 3i1rK1 LEU 86 HD23 0.00 0.02 -0.20 -0.04 0.89 0.66 3i1rK1 LEU 87 H 0.01 1.14 0.41 -0.55 8.37 9.39 3i1rK1 LEU 87 HA 0.03 0.10 0.68 -0.75 4.35 4.41 3i1rK1 LEU 87 HB2 0.04 -0.11 -0.45 -0.04 1.64 1.09 3i1rK1 LEU 87 HB3 0.06 0.07 -0.39 -0.04 1.64 1.35 3i1rK1 LEU 87 HG 0.02 0.07 -0.27 -0.04 1.64 1.42 3i1rK1 LEU 87 HD13 0.12 -0.02 -0.26 -0.04 0.93 0.74 3i1rK1 LEU 87 HD23 0.13 -0.02 -0.34 -0.04 0.89 0.62 3i1rK1 ASN 88 H 0.03 0.85 0.09 -0.55 8.53 8.95 3i1rK1 ASN 88 HA 0.01 -0.01 0.60 -0.75 4.76 4.61 3i1rK1 ASN 88 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 3i1rK1 ASN 88 HB3 0.02 0.30 0.09 -0.04 2.79 3.15 3i1rK1 ASN 88 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 3i1rK1 ASN 88 HD22 0.01 0.07 0.03 -0.04 7.74 7.81 3i1rK1 ASN 89 H 0.01 0.14 0.22 -0.55 8.53 8.35 3i1rK1 ASN 89 HA 0.01 0.04 0.23 -0.75 4.76 4.28 3i1rK1 ASN 89 HB2 0.01 0.03 0.26 -0.04 2.88 3.14 3i1rK1 ASN 89 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 3i1rK1 ASN 89 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 3i1rK1 ASN 89 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 3i1rK1 ASN 90 H 0.01 0.05 -0.05 -0.55 8.53 7.99 3i1rK1 ASN 90 HA 0.00 0.17 0.53 -0.75 4.76 4.71 3i1rK1 ASN 90 HB2 0.00 -0.01 0.06 -0.04 2.88 2.89 3i1rK1 ASN 90 HB3 0.00 0.03 0.05 -0.04 2.79 2.82 3i1rK1 ASN 90 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 3i1rK1 ASN 90 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 3i1rK1 SER 91 H 0.01 0.16 -0.32 -0.55 8.46 7.77 3i1rK1 SER 91 HA -0.00 0.18 0.74 -0.75 4.49 4.66 3i1rK1 SER 91 HB2 0.00 0.11 0.00 -0.04 3.95 4.03 3i1rK1 SER 91 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 3i1rK1 GLU 92 H 0.02 0.17 -0.26 -0.55 8.60 7.98 3i1rK1 GLU 92 HA 0.05 0.04 0.19 -0.75 4.29 3.82 3i1rK1 GLU 92 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 3i1rK1 GLU 92 HB3 0.08 -0.06 0.13 -0.04 1.99 2.10 3i1rK1 GLU 92 HG2 -0.01 -0.00 -0.22 -0.04 2.34 2.08 3i1rK1 GLU 92 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.21 3i1rK1 GLN 93 H 0.09 0.03 0.15 -0.55 8.47 8.19 3i1rK1 GLN 93 HA 0.09 0.07 0.49 -0.75 4.36 4.25 3i1rK1 GLN 93 HB2 0.01 0.25 -0.21 -0.04 2.15 2.15 3i1rK1 GLN 93 HB3 0.02 0.00 -0.01 -0.04 2.02 1.99 3i1rK1 GLN 93 HG2 0.01 -0.04 0.00 -0.04 2.40 2.33 3i1rK1 GLN 93 HG3 0.02 0.04 0.06 -0.04 2.39 2.47 3i1rK1 GLN 93 HE21 -0.03 -0.06 0.03 -0.04 6.97 6.86 3i1rK1 GLN 93 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.65 3i1rK1 PRO 94 HA 0.03 0.17 0.38 -0.51 4.44 4.50 3i1rK1 PRO 94 HB2 -0.00 0.02 -0.15 -0.04 2.28 2.10 3i1rK1 PRO 94 HB3 0.02 -0.02 0.00 -0.04 2.02 1.97 3i1rK1 PRO 94 HG2 0.02 0.12 0.06 -0.04 2.03 2.19 3i1rK1 PRO 94 HG3 0.03 -0.03 -0.02 -0.04 2.03 1.97 3i1rK1 PRO 94 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 3i1rK1 PRO 94 HD3 0.13 0.11 0.20 -0.04 3.65 4.05 3i1rK1 ILE 95 H 0.01 0.32 0.22 -0.55 8.25 8.24 3i1rK1 ILE 95 HA 0.01 0.18 0.72 -0.75 4.18 4.34 3i1rK1 ILE 95 HB 0.01 0.01 -0.01 -0.04 1.89 1.86 3i1rK1 ILE 95 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.38 3i1rK1 ILE 95 HG13 0.01 -0.11 -0.24 -0.04 1.21 0.83 3i1rK1 ILE 95 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 3i1rK1 ILE 95 HD13 0.01 0.03 0.09 -0.04 0.88 0.96 3i1rK1 GLY 96 H -0.00 0.04 0.01 -0.55 8.43 7.94 3i1rK1 GLY 96 HA2 0.00 -0.08 0.38 -0.51 4.01 3.80 3i1rK1 GLY 96 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 3i1rK1 THR 97 H -0.02 -0.20 0.25 -0.55 8.28 7.76 3i1rK1 THR 97 HA -0.03 0.29 0.73 -0.75 4.39 4.62 3i1rK1 THR 97 HB -0.01 0.05 0.14 -0.04 4.32 4.45 3i1rK1 THR 97 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.03 3i1rK1 ARG 98 H -0.09 -0.19 0.27 -0.55 8.46 7.90 3i1rK1 ARG 98 HA -0.16 0.26 0.73 -0.75 4.34 4.42 3i1rK1 ARG 98 HB2 -0.17 -0.17 0.07 -0.04 1.90 1.59 3i1rK1 ARG 98 HB3 -0.28 0.15 0.10 -0.04 1.80 1.72 3i1rK1 ARG 98 HG2 -0.02 -0.15 -0.21 -0.04 1.67 1.26 3i1rK1 ARG 98 HG3 0.02 0.02 -0.01 -0.04 1.67 1.66 3i1rK1 ARG 98 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 3i1rK1 ARG 98 HD3 -0.08 0.06 0.25 -0.04 3.22 3.41 3i1rK1 ILE 99 H -0.34 0.16 0.19 -0.55 8.25 7.72 3i1rK1 ILE 99 HA -0.45 0.44 1.28 -0.75 4.18 4.70 3i1rK1 ILE 99 HB -0.18 -0.31 0.16 -0.04 1.89 1.52 3i1rK1 ILE 99 HG12 -0.10 0.19 0.02 -0.04 1.49 1.56 3i1rK1 ILE 99 HG13 -0.13 0.06 0.05 -0.04 1.21 1.14 3i1rK1 ILE 99 HG23 -0.12 0.03 -0.18 -0.04 0.93 0.61 3i1rK1 ILE 99 HD13 -0.13 0.00 -0.30 -0.04 0.88 0.41 3i1rK1 PHE 100 H -0.14 0.54 0.38 -0.55 8.34 8.56 3i1rK1 PHE 100 HA -0.02 0.15 1.03 -0.75 4.62 5.03 3i1rK1 PHE 100 HB2 -0.03 0.01 0.00 -0.04 3.15 3.10 3i1rK1 PHE 100 HB3 -0.02 -0.05 0.05 -0.04 3.06 3.00 3i1rK1 PHE 100 HD2 -0.01 0.04 -0.22 -0.04 7.28 7.04 3i1rK1 PHE 100 HE2 -0.01 -0.04 -0.26 -0.04 7.38 7.03 3i1rK1 PHE 100 HZ -0.01 -0.08 -0.10 -0.04 7.32 7.10 3i1rK1 GLY 101 H 0.15 0.03 0.14 -0.55 8.43 8.20 3i1rK1 GLY 101 HA2 0.06 -0.04 0.36 -0.51 4.01 3.88 3i1rK1 GLY 101 HA3 0.04 0.09 0.47 -0.51 4.01 4.10 3i1rK1 PRO 102 HA 0.04 -0.02 0.29 -0.51 4.44 4.25 3i1rK1 PRO 102 HB2 0.19 0.10 -0.04 -0.04 2.28 2.49 3i1rK1 PRO 102 HB3 0.10 -0.05 0.03 -0.04 2.02 2.07 3i1rK1 PRO 102 HG2 0.22 0.06 -0.08 -0.04 2.03 2.19 3i1rK1 PRO 102 HG3 0.24 0.01 0.01 -0.04 2.03 2.26 3i1rK1 PRO 102 HD2 0.06 0.08 0.17 -0.04 3.68 3.95 3i1rK1 PRO 102 HD3 0.08 0.07 0.14 -0.04 3.65 3.90 3i1rK1 VAL 103 H 0.04 0.31 0.05 -0.55 8.24 8.09 3i1rK1 VAL 103 HA -0.11 0.16 0.28 -0.75 4.13 3.70 3i1rK1 VAL 103 HB -0.07 -0.09 0.18 -0.04 2.12 2.10 3i1rK1 VAL 103 HG13 -0.08 0.02 -0.24 -0.04 0.97 0.64 3i1rK1 VAL 103 HG23 -0.01 0.06 -0.15 -0.04 0.95 0.81 3i1rK1 THR 104 H 0.00 0.23 0.15 -0.55 8.28 8.12 3i1rK1 THR 104 HA 0.10 0.32 1.26 -0.75 4.39 5.31 3i1rK1 THR 104 HB 0.08 -0.16 0.15 -0.04 4.32 4.35 3i1rK1 THR 104 HG23 0.29 0.04 -0.13 -0.04 1.22 1.38 3i1rK1 ARG 105 H 0.05 0.19 0.15 -0.55 8.46 8.30 3i1rK1 ARG 105 HA 0.03 0.23 0.47 -0.75 4.34 4.32 3i1rK1 ARG 105 HB2 0.03 0.06 0.12 -0.04 1.90 2.06 3i1rK1 ARG 105 HB3 0.03 0.03 0.11 -0.04 1.80 1.92 3i1rK1 ARG 105 HG2 0.03 0.00 -0.31 -0.04 1.67 1.35 3i1rK1 ARG 105 HG3 0.02 0.04 -0.04 -0.04 1.67 1.65 3i1rK1 ARG 105 HD2 0.02 0.05 0.03 -0.04 3.22 3.27 3i1rK1 ARG 105 HD3 0.04 -0.12 0.10 -0.04 3.22 3.20 3i1rK1 GLU 106 H 0.04 0.03 -0.44 -0.55 8.60 7.69 3i1rK1 GLU 106 HA 0.04 0.10 0.33 -0.75 4.29 4.00 3i1rK1 GLU 106 HB2 0.04 0.05 -0.04 -0.04 2.09 2.10 3i1rK1 GLU 106 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 3i1rK1 GLU 106 HG2 0.04 -0.02 0.01 -0.04 2.34 2.32 3i1rK1 GLU 106 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 3i1rK1 LEU 107 H 0.03 0.36 -0.68 -0.55 8.37 7.54 3i1rK1 LEU 107 HA 0.09 0.08 0.36 -0.75 4.35 4.12 3i1rK1 LEU 107 HB2 -0.00 0.08 0.07 -0.04 1.64 1.75 3i1rK1 LEU 107 HB3 0.02 0.08 0.00 -0.04 1.64 1.70 3i1rK1 LEU 107 HG -0.19 -0.05 0.05 -0.04 1.64 1.41 3i1rK1 LEU 107 HD13 -0.16 0.01 0.01 -0.04 0.93 0.75 3i1rK1 LEU 107 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 3i1rK1 ARG 108 H 0.05 0.37 -0.66 -0.55 8.46 7.67 3i1rK1 ARG 108 HA 0.06 0.13 0.46 -0.75 4.34 4.23 3i1rK1 ARG 108 HB2 0.03 0.04 0.11 -0.04 1.90 2.04 3i1rK1 ARG 108 HB3 0.04 0.00 0.09 -0.04 1.80 1.88 3i1rK1 ARG 108 HG2 0.02 -0.05 0.06 -0.04 1.67 1.66 3i1rK1 ARG 108 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 3i1rK1 ARG 108 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3i1rK1 ARG 108 HD3 0.02 0.03 0.00 -0.04 3.22 3.24 3i1rK1 SER 109 H 0.16 0.30 -1.05 -0.55 8.46 7.32 3i1rK1 SER 109 HA 0.02 0.13 0.70 -0.75 4.49 4.59 3i1rK1 SER 109 HB2 0.19 0.02 -0.06 -0.04 3.95 4.06 3i1rK1 SER 109 HB3 -0.05 -0.12 0.04 -0.04 3.93 3.75 3i1rK1 GLU 110 H -0.07 0.14 0.10 -0.55 8.60 8.23 3i1rK1 GLU 110 HA -0.04 0.13 0.26 -0.75 4.29 3.90 3i1rK1 GLU 110 HB2 -0.09 -0.04 0.16 -0.04 2.09 2.08 3i1rK1 GLU 110 HB3 -0.06 0.04 0.03 -0.04 1.99 1.95 3i1rK1 GLU 110 HG2 -0.03 -0.00 0.09 -0.04 2.34 2.36 3i1rK1 GLU 110 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 3i1rK1 LYS 111 H -0.31 0.00 -0.07 -0.55 8.42 7.49 3i1rK1 LYS 111 HA -0.17 0.10 0.32 -0.75 4.32 3.82 3i1rK1 LYS 111 HB2 -0.35 -0.00 0.20 -0.04 1.87 1.67 3i1rK1 LYS 111 HB3 -0.27 0.02 0.10 -0.04 1.79 1.60 3i1rK1 LYS 111 HG2 -1.58 0.04 -0.18 -0.04 1.46 -0.30 3i1rK1 LYS 111 HG3 -0.95 0.00 -0.03 -0.04 1.46 0.43 3i1rK1 LYS 111 HD2 -0.35 0.04 -0.01 -0.04 1.69 1.34 3i1rK1 LYS 111 HD3 -0.25 0.04 0.02 -0.04 1.68 1.44 3i1rK1 LYS 111 HE2 -0.25 0.00 0.14 -0.04 2.99 2.84 3i1rK1 LYS 111 HE3 -0.27 -0.02 -0.01 -0.04 2.99 2.65 3i1rK1 PHE 112 H -0.07 0.42 -1.08 -0.55 8.34 7.06 3i1rK1 PHE 112 HA -0.01 0.11 0.89 -0.75 4.62 4.85 3i1rK1 PHE 112 HB2 -0.01 0.24 0.05 -0.04 3.15 3.40 3i1rK1 PHE 112 HB3 -0.01 -0.03 0.17 -0.04 3.06 3.15 3i1rK1 PHE 112 HD2 -0.01 0.05 -0.01 -0.04 7.28 7.27 3i1rK1 PHE 112 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.28 3i1rK1 PHE 112 HZ -0.00 -0.02 -0.10 -0.04 7.32 7.16 3i1rK1 MET 113 H 0.04 0.37 0.10 -0.55 8.47 8.43 3i1rK1 MET 113 HA 0.05 0.17 0.51 -0.75 4.52 4.50 3i1rK1 MET 113 HB2 0.01 0.12 0.18 -0.04 2.15 2.42 3i1rK1 MET 113 HB3 0.01 -0.05 0.09 -0.04 2.03 2.04 3i1rK1 MET 113 HG2 0.01 -0.01 -0.00 -0.04 2.63 2.58 3i1rK1 MET 113 HG3 0.01 -0.03 -0.08 -0.04 2.56 2.43 3i1rK1 MET 113 HE3 0.02 0.03 -0.11 -0.04 2.10 2.00 3i1rK1 LYS 114 H 0.04 0.13 -0.08 -0.55 8.42 7.96 3i1rK1 LYS 114 HA 0.01 0.06 0.28 -0.75 4.32 3.92 3i1rK1 LYS 114 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 3i1rK1 LYS 114 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 3i1rK1 LYS 114 HG2 0.00 0.06 -0.07 -0.04 1.46 1.41 3i1rK1 LYS 114 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 3i1rK1 LYS 114 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3i1rK1 LYS 114 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 3i1rK1 LYS 114 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.93 3i1rK1 LYS 114 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 3i1rK1 ILE 115 H 0.07 0.10 -0.75 -0.55 8.25 7.12 3i1rK1 ILE 115 HA -0.03 -0.02 0.07 -0.75 4.18 3.45 3i1rK1 ILE 115 HB 0.05 -0.10 0.02 -0.04 1.89 1.81 3i1rK1 ILE 115 HG12 -0.09 0.05 -0.02 -0.04 1.49 1.39 3i1rK1 ILE 115 HG13 -0.06 -0.06 -0.05 -0.04 1.21 1.00 3i1rK1 ILE 115 HG23 -0.03 0.15 -0.10 -0.04 0.93 0.92 3i1rK1 ILE 115 HD13 -0.15 -0.02 -0.04 -0.04 0.88 0.63 3i1rK1 ILE 116 H 0.02 0.41 -0.38 -0.55 8.25 7.74 3i1rK1 ILE 116 HA -0.01 0.13 0.59 -0.75 4.18 4.14 3i1rK1 ILE 116 HB 0.01 0.02 -0.09 -0.04 1.89 1.79 3i1rK1 ILE 116 HG12 0.03 -0.11 0.01 -0.04 1.49 1.38 3i1rK1 ILE 116 HG13 0.03 0.38 0.27 -0.04 1.21 1.85 3i1rK1 ILE 116 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 3i1rK1 ILE 116 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.66 3i1rK1 SER 117 H 0.00 0.27 -0.08 -0.55 8.46 8.10 3i1rK1 SER 117 HA -0.00 0.03 0.43 -0.75 4.49 4.20 3i1rK1 SER 117 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 3i1rK1 SER 117 HB3 -0.00 -0.05 0.00 -0.04 3.93 3.84 3i1rK1 LEU 118 H -0.02 0.31 -0.12 -0.55 8.37 7.99 3i1rK1 LEU 118 HA -0.04 0.00 0.44 -0.75 4.35 4.00 3i1rK1 LEU 118 HB2 -0.07 0.13 -0.00 -0.04 1.64 1.66 3i1rK1 LEU 118 HB3 -0.11 -0.36 0.18 -0.04 1.64 1.32 3i1rK1 LEU 118 HG -0.06 -0.02 0.07 -0.04 1.64 1.59 3i1rK1 LEU 118 HD13 -0.03 0.09 -0.02 -0.04 0.93 0.93 3i1rK1 LEU 118 HD23 -0.08 -0.04 -0.19 -0.04 0.89 0.54 3i1rK1 ALA 119 H -0.10 -0.14 -0.01 -0.55 8.40 7.61 3i1rK1 ALA 119 HA -0.07 -0.01 0.25 -0.75 4.34 3.76 3i1rK1 ALA 119 HB3 -0.04 0.08 -0.17 -0.04 1.41 1.24 3i1rK1 PRO 120 HA 0.01 0.06 0.37 -0.51 4.44 4.38 3i1rK1 PRO 120 HB2 0.03 -0.03 -0.08 -0.04 2.28 2.16 3i1rK1 PRO 120 HB3 0.03 -0.03 0.06 -0.04 2.02 2.05 3i1rK1 PRO 120 HG2 0.03 0.09 -0.30 -0.04 2.03 1.80 3i1rK1 PRO 120 HG3 0.06 -0.15 0.03 -0.04 2.03 1.93 3i1rK1 PRO 120 HD2 -0.03 0.18 -0.01 -0.04 3.68 3.79 3i1rK1 PRO 120 HD3 -0.01 0.09 0.07 -0.04 3.65 3.76 3i1rK1 GLU 121 H 0.02 0.09 -0.24 -0.55 8.60 7.93 3i1rK1 GLU 121 HA 0.02 0.28 0.81 -0.75 4.29 4.65 3i1rK1 GLU 121 HB2 0.03 -0.02 -0.22 -0.04 2.09 1.84 3i1rK1 GLU 121 HB3 0.05 -0.07 -0.04 -0.04 1.99 1.89 3i1rK1 GLU 121 HG2 0.04 -0.21 0.11 -0.04 2.34 2.24 3i1rK1 GLU 121 HG3 0.03 0.09 0.04 -0.04 2.34 2.46 3i1rK1 VAL 122 H 0.03 0.06 0.05 -0.55 8.24 7.83 3i1rK1 VAL 122 HA 0.03 0.02 0.16 -0.75 4.13 3.59 3i1rK1 VAL 122 HB 0.08 0.21 0.04 -0.04 2.12 2.40 3i1rK1 VAL 122 HG13 0.04 -0.03 0.07 -0.04 0.97 1.01 3i1rK1 VAL 122 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97