============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 6 1.000 22.308 39.980 76.582 -99.200 -91.000 PHE 12 1.000 31.910 50.846 69.651 -99.200 -91.000 TYR 13 0.840 39.623 51.235 61.754 -99.200 -91.000 TYR 15 0.840 42.211 55.941 63.987 -99.200 -91.000 HIS 16 0.900 40.985 53.984 71.560 -99.200 -91.000 PHE 29 1.000 40.714 49.441 69.825 -99.200 -91.000 HIS 53 0.900 17.463 54.180 75.821 -99.200 -91.000 TYR 54 0.840 18.191 47.370 74.764 -99.200 -91.000 PHE 58 1.000 26.165 51.427 69.716 -99.200 -91.000 HIS 75 0.900 42.553 55.967 80.192 -99.200 -91.000 TYR 88 0.840 22.516 54.901 82.419 -99.200 -91.000 HIS 108 0.900 49.144 32.265 61.863 -99.200 -91.000 TYR 109 0.840 46.679 37.003 67.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rsiA1 MET 1 HA 0.01 -0.14 0.23 -0.75 4.52 3.88 1rsiA1 MET 1 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 1rsiA1 MET 1 HB3 0.01 0.04 0.09 -0.04 2.03 2.13 1rsiA1 MET 1 HG2 0.01 -0.01 0.05 -0.04 2.63 2.63 1rsiA1 MET 1 HG3 0.01 0.03 -0.00 -0.04 2.56 2.56 1rsiA1 MET 1 HE3 0.02 0.09 -0.28 -0.04 2.10 1.89 1rsiA1 GLN 2 H 0.02 0.06 0.08 -0.55 8.47 8.08 1rsiA1 GLN 2 HA 0.02 0.28 0.87 -0.75 4.36 4.77 1rsiA1 GLN 2 HB2 0.02 -0.04 0.06 -0.04 2.15 2.14 1rsiA1 GLN 2 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1rsiA1 GLN 2 HG2 0.01 0.03 -0.06 -0.04 2.40 2.34 1rsiA1 GLN 2 HG3 0.01 0.03 -0.22 -0.04 2.39 2.17 1rsiA1 GLN 2 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1rsiA1 GLN 2 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 1rsiA1 ASP 3 H 0.02 -0.00 -0.12 -0.55 8.40 7.76 1rsiA1 ASP 3 HA 0.04 0.05 0.54 -0.75 4.63 4.51 1rsiA1 ASP 3 HB2 0.02 0.04 0.18 -0.04 2.71 2.92 1rsiA1 ASP 3 HB3 0.03 0.09 0.15 -0.04 2.70 2.93 1rsiA1 THR 4 H 0.07 0.18 0.27 -0.55 8.28 8.25 1rsiA1 THR 4 HA 0.06 0.28 0.93 -0.75 4.39 4.90 1rsiA1 THR 4 HB 0.12 -0.02 -0.05 -0.04 4.32 4.33 1rsiA1 THR 4 HG23 0.05 0.04 -0.38 -0.04 1.22 0.89 1rsiA1 ILE 5 H 0.06 0.58 0.36 -0.55 8.25 8.70 1rsiA1 ILE 5 HA -0.07 0.14 0.88 -0.75 4.18 4.37 1rsiA1 ILE 5 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 1rsiA1 ILE 5 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 1rsiA1 ILE 5 HG13 0.01 -0.02 -0.27 -0.04 1.21 0.89 1rsiA1 ILE 5 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 1rsiA1 ILE 5 HD13 -0.00 0.03 -0.01 -0.04 0.88 0.86 1rsiA1 PHE 6 H -0.58 0.21 0.19 -0.55 8.34 7.60 1rsiA1 PHE 6 HA -0.00 0.36 1.24 -0.75 4.62 5.47 1rsiA1 PHE 6 HB2 -0.01 0.01 -0.03 -0.04 3.15 3.07 1rsiA1 PHE 6 HB3 -0.01 -0.01 -0.15 -0.04 3.06 2.86 1rsiA1 PHE 6 HD2 -0.03 -0.02 -0.27 -0.04 7.28 6.91 1rsiA1 PHE 6 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 1rsiA1 PHE 6 HZ -0.03 0.02 -0.00 -0.04 7.32 7.26 1rsiA1 LEU 7 H 0.19 0.70 0.31 -0.55 8.37 9.02 1rsiA1 LEU 7 HA 0.04 0.11 0.79 -0.75 4.35 4.54 1rsiA1 LEU 7 HB2 0.12 -0.02 0.20 -0.04 1.64 1.90 1rsiA1 LEU 7 HB3 0.15 0.03 0.05 -0.04 1.64 1.84 1rsiA1 LEU 7 HG -0.03 0.10 -0.03 -0.04 1.64 1.64 1rsiA1 LEU 7 HD13 0.08 -0.04 -0.22 -0.04 0.93 0.72 1rsiA1 LEU 7 HD23 0.23 0.02 -0.04 -0.04 0.89 1.06 1rsiA1 LYS 8 H 0.13 0.20 0.12 -0.55 8.42 8.32 1rsiA1 LYS 8 HA 0.07 0.13 1.13 -0.75 4.32 4.90 1rsiA1 LYS 8 HB2 0.08 0.03 0.06 -0.04 1.87 2.00 1rsiA1 LYS 8 HB3 0.02 0.03 0.00 -0.04 1.79 1.80 1rsiA1 LYS 8 HG2 0.04 -0.00 -0.24 -0.04 1.46 1.21 1rsiA1 LYS 8 HG3 0.22 0.00 -0.13 -0.04 1.46 1.51 1rsiA1 LYS 8 HD2 -0.37 0.01 -0.08 -0.04 1.69 1.21 1rsiA1 LYS 8 HD3 -0.16 0.03 -0.05 -0.04 1.68 1.45 1rsiA1 LYS 8 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1rsiA1 LYS 8 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1rsiA1 GLY 9 H 0.04 0.09 0.13 -0.55 8.43 8.15 1rsiA1 GLY 9 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 1rsiA1 GLY 9 HA3 0.01 0.02 0.32 -0.51 4.01 3.86 1rsiA1 MET 10 H 0.07 0.47 -0.08 -0.55 8.47 8.39 1rsiA1 MET 10 HA -0.02 0.06 0.52 -0.75 4.52 4.33 1rsiA1 MET 10 HB2 0.18 -0.00 0.10 -0.04 2.15 2.39 1rsiA1 MET 10 HB3 -0.08 0.02 -0.02 -0.04 2.03 1.91 1rsiA1 MET 10 HG2 0.33 0.02 0.00 -0.04 2.63 2.94 1rsiA1 MET 10 HG3 0.17 -0.01 -0.16 -0.04 2.56 2.51 1rsiA1 MET 10 HE3 0.18 0.02 -0.13 -0.04 2.10 2.13 1rsiA1 ARG 11 H -0.35 0.17 0.23 -0.55 8.46 7.96 1rsiA1 ARG 11 HA -0.13 0.34 1.15 -0.75 4.34 4.95 1rsiA1 ARG 11 HB2 -0.09 -0.03 0.11 -0.04 1.90 1.85 1rsiA1 ARG 11 HB3 -0.03 -0.01 -0.05 -0.04 1.80 1.66 1rsiA1 ARG 11 HG2 -0.01 -0.04 -0.14 -0.04 1.67 1.45 1rsiA1 ARG 11 HG3 -0.04 0.18 -0.53 -0.04 1.67 1.24 1rsiA1 ARG 11 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1rsiA1 ARG 11 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 1rsiA1 PHE 12 H 0.16 0.57 0.33 -0.55 8.34 8.85 1rsiA1 PHE 12 HA 0.11 0.16 0.93 -0.75 4.62 5.07 1rsiA1 PHE 12 HB2 0.07 -0.01 -0.07 -0.04 3.15 3.10 1rsiA1 PHE 12 HB3 0.05 0.10 -0.11 -0.04 3.06 3.06 1rsiA1 PHE 12 HD2 0.01 0.07 -0.11 -0.04 7.28 7.22 1rsiA1 PHE 12 HE2 -0.24 -0.02 -0.13 -0.04 7.38 6.95 1rsiA1 PHE 12 HZ -0.39 -0.03 -0.11 -0.04 7.32 6.75 1rsiA1 TYR 13 H 0.30 0.19 0.15 -0.55 8.29 8.39 1rsiA1 TYR 13 HA 0.08 0.24 0.89 -0.75 4.56 5.01 1rsiA1 TYR 13 HB2 0.03 -0.08 0.06 -0.04 3.06 3.04 1rsiA1 TYR 13 HB3 0.02 0.01 0.17 -0.04 2.98 3.14 1rsiA1 TYR 13 HD2 -0.11 -0.05 -0.16 -0.04 7.15 6.79 1rsiA1 TYR 13 HE2 -0.09 0.09 -0.05 -0.04 6.85 6.76 1rsiA1 GLY 14 H -0.13 0.60 0.39 -0.55 8.43 8.76 1rsiA1 GLY 14 HA2 -0.23 0.23 0.91 -0.51 4.01 4.40 1rsiA1 GLY 14 HA3 -0.22 0.07 0.34 -0.51 4.01 3.69 1rsiA1 TYR 15 H -0.38 0.20 0.12 -0.55 8.29 7.68 1rsiA1 TYR 15 HA -0.04 0.23 0.98 -0.75 4.56 4.98 1rsiA1 TYR 15 HB2 -0.11 -0.10 0.13 -0.04 3.06 2.94 1rsiA1 TYR 15 HB3 -0.03 0.21 0.31 -0.04 2.98 3.42 1rsiA1 TYR 15 HD2 -0.00 0.02 -0.27 -0.04 7.15 6.85 1rsiA1 TYR 15 HE2 0.14 0.15 -0.18 -0.04 6.85 6.92 1rsiA1 HIS 16 H -0.40 0.03 -0.15 -0.55 8.41 7.35 1rsiA1 HIS 16 HA 0.08 0.24 0.52 -0.75 4.63 4.72 1rsiA1 HIS 16 HB2 0.04 -0.05 -0.15 -0.04 3.26 3.07 1rsiA1 HIS 16 HB3 -0.02 -0.04 -0.13 -0.04 3.20 2.97 1rsiA1 HIS 16 HD2 -1.97 -0.03 -0.05 -0.04 6.97 4.88 1rsiA1 HIS 16 HE1 -0.13 0.36 -0.15 -0.04 7.75 7.79 1rsiA1 GLY 17 H 0.18 0.44 0.27 -0.55 8.43 8.77 1rsiA1 GLY 17 HA2 0.13 -0.05 0.39 -0.51 4.01 3.97 1rsiA1 GLY 17 HA3 0.11 0.13 0.71 -0.51 4.01 4.45 1rsiA1 ALA 18 H 0.05 0.11 0.16 -0.55 8.40 8.18 1rsiA1 ALA 18 HA 0.04 0.16 0.61 -0.75 4.34 4.39 1rsiA1 ALA 18 HB3 0.02 -0.01 0.08 -0.04 1.41 1.47 1rsiA1 LEU 19 H 0.04 0.08 -0.19 -0.55 8.37 7.75 1rsiA1 LEU 19 HA 0.02 0.20 0.91 -0.75 4.35 4.73 1rsiA1 LEU 19 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 1rsiA1 LEU 19 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 1rsiA1 LEU 19 HG 0.02 -0.29 -0.17 -0.04 1.64 1.16 1rsiA1 LEU 19 HD13 0.02 -0.01 0.10 -0.04 0.93 0.99 1rsiA1 LEU 19 HD23 0.01 0.05 0.03 -0.04 0.89 0.94 1rsiA1 SER 20 H 0.02 0.19 0.14 -0.55 8.46 8.27 1rsiA1 SER 20 HA 0.03 0.14 0.31 -0.75 4.49 4.21 1rsiA1 SER 20 HB2 0.02 -0.07 0.14 -0.04 3.95 3.99 1rsiA1 SER 20 HB3 0.02 0.06 -0.02 -0.04 3.93 3.95 1rsiA1 ALA 21 H 0.02 0.07 -0.12 -0.55 8.40 7.83 1rsiA1 ALA 21 HA 0.03 0.08 0.40 -0.75 4.34 4.10 1rsiA1 ALA 21 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1rsiA1 GLU 22 H 0.04 0.04 -0.40 -0.55 8.60 7.73 1rsiA1 GLU 22 HA 0.04 0.03 0.34 -0.75 4.29 3.94 1rsiA1 GLU 22 HB2 0.04 0.15 0.12 -0.04 2.09 2.36 1rsiA1 GLU 22 HB3 0.07 0.21 -0.16 -0.04 1.99 2.06 1rsiA1 GLU 22 HG2 -0.00 0.10 0.04 -0.04 2.34 2.44 1rsiA1 GLU 22 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 1rsiA1 ASN 23 H 0.07 0.27 -0.20 -0.55 8.53 8.12 1rsiA1 ASN 23 HA 0.17 0.31 0.45 -0.75 4.76 4.94 1rsiA1 ASN 23 HB2 0.05 -0.01 0.04 -0.04 2.88 2.91 1rsiA1 ASN 23 HB3 0.06 -0.06 0.07 -0.04 2.79 2.82 1rsiA1 ASN 23 HD21 0.09 0.33 -0.01 -0.04 7.03 7.39 1rsiA1 ASN 23 HD22 0.11 0.57 -0.05 -0.04 7.74 8.33 1rsiA1 GLU 24 H 0.07 0.24 -0.33 -0.55 8.60 8.04 1rsiA1 GLU 24 HA 0.01 0.02 0.47 -0.75 4.29 4.03 1rsiA1 GLU 24 HB2 0.03 -0.05 0.08 -0.04 2.09 2.10 1rsiA1 GLU 24 HB3 0.05 0.06 0.23 -0.04 1.99 2.29 1rsiA1 GLU 24 HG2 0.05 0.04 -0.23 -0.04 2.34 2.16 1rsiA1 GLU 24 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1rsiA1 ILE 25 H 0.11 0.42 0.10 -0.55 8.25 8.34 1rsiA1 ILE 25 HA 0.19 0.00 0.52 -0.75 4.18 4.13 1rsiA1 ILE 25 HB 0.09 0.03 0.17 -0.04 1.89 2.14 1rsiA1 ILE 25 HG12 0.09 -0.02 0.03 -0.04 1.49 1.55 1rsiA1 ILE 25 HG13 0.07 -0.06 0.04 -0.04 1.21 1.21 1rsiA1 ILE 25 HG23 0.11 0.08 -0.13 -0.04 0.93 0.95 1rsiA1 ILE 25 HD13 0.05 -0.02 0.00 -0.04 0.88 0.86 1rsiA1 GLY 26 H 0.13 0.32 0.10 -0.55 8.43 8.44 1rsiA1 GLY 26 HA2 -0.16 0.10 0.44 -0.51 4.01 3.88 1rsiA1 GLY 26 HA3 -0.43 0.09 0.59 -0.51 4.01 3.75 1rsiA1 GLN 27 H -0.84 0.65 0.41 -0.55 8.47 8.14 1rsiA1 GLN 27 HA -0.47 0.05 0.41 -0.75 4.36 3.60 1rsiA1 GLN 27 HB2 -0.27 -0.10 0.19 -0.04 2.15 1.94 1rsiA1 GLN 27 HB3 -0.23 0.22 -0.10 -0.04 2.02 1.86 1rsiA1 GLN 27 HG2 -0.59 0.02 -0.16 -0.04 2.40 1.63 1rsiA1 GLN 27 HG3 -0.82 0.01 -0.31 -0.04 2.39 1.23 1rsiA1 GLN 27 HE21 -0.10 -0.14 -0.04 -0.04 6.97 6.66 1rsiA1 GLN 27 HE22 -0.13 0.09 -0.17 -0.04 7.69 7.44 1rsiA1 ILE 28 H -0.21 0.13 0.19 -0.55 8.25 7.81 1rsiA1 ILE 28 HA -0.03 0.33 0.97 -0.75 4.18 4.69 1rsiA1 ILE 28 HB -0.02 -0.05 0.16 -0.04 1.89 1.94 1rsiA1 ILE 28 HG12 0.25 -0.04 -0.08 -0.04 1.49 1.59 1rsiA1 ILE 28 HG13 0.12 -0.00 -0.03 -0.04 1.21 1.26 1rsiA1 ILE 28 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 1rsiA1 ILE 28 HD13 0.20 0.02 -0.24 -0.04 0.88 0.82 1rsiA1 PHE 29 H 0.30 0.80 0.45 -0.55 8.34 9.35 1rsiA1 PHE 29 HA 0.02 0.18 0.97 -0.75 4.62 5.04 1rsiA1 PHE 29 HB2 0.14 0.01 0.15 -0.04 3.15 3.41 1rsiA1 PHE 29 HB3 0.08 -0.03 -0.04 -0.04 3.06 3.03 1rsiA1 PHE 29 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.22 1rsiA1 PHE 29 HE2 -0.07 0.02 -0.21 -0.04 7.38 7.08 1rsiA1 PHE 29 HZ 0.08 0.19 -0.17 -0.04 7.32 7.37 1rsiA1 LYS 30 H 0.11 0.66 0.40 -0.55 8.42 9.04 1rsiA1 LYS 30 HA 0.08 0.31 0.86 -0.75 4.32 4.81 1rsiA1 LYS 30 HB2 0.04 0.01 0.05 -0.04 1.87 1.92 1rsiA1 LYS 30 HB3 0.05 -0.10 0.16 -0.04 1.79 1.86 1rsiA1 LYS 30 HG2 0.05 -0.04 -0.19 -0.04 1.46 1.24 1rsiA1 LYS 30 HG3 0.02 0.09 -0.06 -0.04 1.46 1.47 1rsiA1 LYS 30 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 1rsiA1 LYS 30 HD3 0.03 -0.05 -0.09 -0.04 1.68 1.53 1rsiA1 LYS 30 HE2 0.02 -0.10 -0.06 -0.04 2.99 2.81 1rsiA1 LYS 30 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1rsiA1 VAL 31 H 0.10 0.83 0.29 -0.55 8.24 8.91 1rsiA1 VAL 31 HA 0.10 0.34 1.24 -0.75 4.13 5.06 1rsiA1 VAL 31 HB 0.29 -0.06 -0.01 -0.04 2.12 2.30 1rsiA1 VAL 31 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 1rsiA1 VAL 31 HG23 0.25 0.04 -0.35 -0.04 0.95 0.85 1rsiA1 ASP 32 H 0.06 0.71 0.37 -0.55 8.40 9.00 1rsiA1 ASP 32 HA 0.07 0.20 1.10 -0.75 4.63 5.25 1rsiA1 ASP 32 HB2 0.03 -0.02 0.23 -0.04 2.71 2.92 1rsiA1 ASP 32 HB3 0.03 0.03 0.04 -0.04 2.70 2.75 1rsiA1 VAL 33 H 0.10 0.68 0.35 -0.55 8.24 8.82 1rsiA1 VAL 33 HA 0.05 0.38 1.24 -0.75 4.13 5.04 1rsiA1 VAL 33 HB 0.09 -0.04 0.12 -0.04 2.12 2.25 1rsiA1 VAL 33 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 1rsiA1 VAL 33 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.80 1rsiA1 THR 34 H 0.05 0.56 0.31 -0.55 8.28 8.65 1rsiA1 THR 34 HA 0.13 0.22 1.11 -0.75 4.39 5.09 1rsiA1 THR 34 HB 0.04 -0.03 0.11 -0.04 4.32 4.40 1rsiA1 THR 34 HG23 0.09 0.01 -0.18 -0.04 1.22 1.10 1rsiA1 LEU 35 H 0.07 0.74 0.36 -0.55 8.37 9.00 1rsiA1 LEU 35 HA 0.04 0.26 1.10 -0.75 4.35 4.99 1rsiA1 LEU 35 HB2 0.02 -0.09 0.10 -0.04 1.64 1.62 1rsiA1 LEU 35 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 1rsiA1 LEU 35 HG 0.03 0.02 -0.14 -0.04 1.64 1.51 1rsiA1 LEU 35 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1rsiA1 LEU 35 HD23 0.03 0.02 -0.17 -0.04 0.89 0.73 1rsiA1 LYS 36 H 0.03 0.64 0.31 -0.55 8.42 8.85 1rsiA1 LYS 36 HA 0.03 0.29 0.74 -0.75 4.32 4.63 1rsiA1 LYS 36 HB2 0.03 -0.01 0.07 -0.04 1.87 1.91 1rsiA1 LYS 36 HB3 0.02 -0.17 0.21 -0.04 1.79 1.82 1rsiA1 LYS 36 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 1rsiA1 LYS 36 HG3 0.02 0.10 -0.01 -0.04 1.46 1.53 1rsiA1 LYS 36 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1rsiA1 LYS 36 HD3 0.02 -0.09 -0.09 -0.04 1.68 1.48 1rsiA1 LYS 36 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.83 1rsiA1 LYS 36 HE3 0.02 0.32 0.04 -0.04 2.99 3.32 1rsiA1 VAL 37 H 0.03 0.47 0.09 -0.55 8.24 8.27 1rsiA1 VAL 37 HA 0.02 0.27 0.85 -0.75 4.13 4.52 1rsiA1 VAL 37 HB 0.02 -0.07 -0.16 -0.04 2.12 1.86 1rsiA1 VAL 37 HG13 0.01 0.03 -0.19 -0.04 0.97 0.79 1rsiA1 VAL 37 HG23 0.01 0.00 -0.52 -0.04 0.95 0.40 1rsiA1 ASP 38 H 0.02 0.27 0.16 -0.55 8.40 8.31 1rsiA1 ASP 38 HA 0.02 0.01 0.59 -0.75 4.63 4.50 1rsiA1 ASP 38 HB2 0.02 0.11 0.18 -0.04 2.71 2.97 1rsiA1 ASP 38 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 1rsiA1 LEU 39 H 0.02 0.17 0.21 -0.55 8.37 8.22 1rsiA1 LEU 39 HA 0.01 0.25 0.92 -0.75 4.35 4.78 1rsiA1 LEU 39 HB2 0.01 0.02 0.07 -0.04 1.64 1.71 1rsiA1 LEU 39 HB3 0.01 -0.00 0.13 -0.04 1.64 1.74 1rsiA1 LEU 39 HG 0.02 0.23 -0.17 -0.04 1.64 1.69 1rsiA1 LEU 39 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1rsiA1 LEU 39 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 1rsiA1 SER 40 H 0.01 0.13 -0.06 -0.55 8.46 8.00 1rsiA1 SER 40 HA 0.01 0.17 0.53 -0.75 4.49 4.44 1rsiA1 SER 40 HB2 0.01 0.08 0.03 -0.04 3.95 4.03 1rsiA1 SER 40 HB3 0.01 0.04 0.10 -0.04 3.93 4.03 1rsiA1 GLU 41 H 0.01 0.17 -0.09 -0.55 8.60 8.14 1rsiA1 GLU 41 HA 0.00 0.13 0.51 -0.75 4.29 4.18 1rsiA1 GLU 41 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1rsiA1 GLU 41 HB3 0.01 0.12 0.03 -0.04 1.99 2.10 1rsiA1 GLU 41 HG2 0.00 -0.03 0.09 -0.04 2.34 2.36 1rsiA1 GLU 41 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1rsiA1 ALA 42 H 0.00 0.15 -0.26 -0.55 8.40 7.75 1rsiA1 ALA 42 HA -0.00 0.00 0.38 -0.75 4.34 3.97 1rsiA1 ALA 42 HB3 -0.01 0.07 -0.16 -0.04 1.41 1.28 1rsiA1 GLY 43 H 0.00 0.26 -0.38 -0.55 8.43 7.77 1rsiA1 GLY 43 HA2 0.00 0.05 0.42 -0.51 4.01 3.97 1rsiA1 GLY 43 HA3 0.00 0.02 0.29 -0.51 4.01 3.82 1rsiA1 ARG 44 H 0.00 0.25 -0.36 -0.55 8.46 7.80 1rsiA1 ARG 44 HA 0.00 0.08 0.60 -0.75 4.34 4.28 1rsiA1 ARG 44 HB2 0.00 -0.05 0.10 -0.04 1.90 1.91 1rsiA1 ARG 44 HB3 0.00 0.04 0.27 -0.04 1.80 2.08 1rsiA1 ARG 44 HG2 0.00 0.06 -0.38 -0.04 1.67 1.31 1rsiA1 ARG 44 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 1rsiA1 ARG 44 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 1rsiA1 ARG 44 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 1rsiA1 THR 45 H 0.00 0.78 0.14 -0.55 8.28 8.65 1rsiA1 THR 45 HA -0.00 0.13 0.52 -0.75 4.39 4.28 1rsiA1 THR 45 HB -0.00 -0.07 0.05 -0.04 4.32 4.25 1rsiA1 THR 45 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1rsiA1 ASP 46 H -0.01 0.53 -0.04 -0.55 8.40 8.34 1rsiA1 ASP 46 HA -0.01 0.10 0.26 -0.75 4.63 4.22 1rsiA1 ASP 46 HB2 -0.01 0.06 -0.23 -0.04 2.71 2.50 1rsiA1 ASP 46 HB3 -0.01 0.25 0.34 -0.04 2.70 3.24 1rsiA1 ASN 47 H -0.01 0.02 -0.39 -0.55 8.53 7.60 1rsiA1 ASN 47 HA -0.01 0.14 0.60 -0.75 4.76 4.74 1rsiA1 ASN 47 HB2 -0.00 0.14 -0.02 -0.04 2.88 2.95 1rsiA1 ASN 47 HB3 -0.00 -0.08 0.05 -0.04 2.79 2.71 1rsiA1 ASN 47 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.00 1rsiA1 ASN 47 HD22 -0.00 0.07 -0.02 -0.04 7.74 7.75 1rsiA1 VAL 48 H -0.02 0.25 0.16 -0.55 8.24 8.08 1rsiA1 VAL 48 HA -0.05 0.08 0.27 -0.75 4.13 3.68 1rsiA1 VAL 48 HB -0.08 0.05 0.09 -0.04 2.12 2.15 1rsiA1 VAL 48 HG13 -0.02 0.02 0.06 -0.04 0.97 0.99 1rsiA1 VAL 48 HG23 -0.05 -0.00 -0.07 -0.04 0.95 0.79 1rsiA1 ILE 49 H -0.00 0.00 -0.63 -0.55 8.25 7.07 1rsiA1 ILE 49 HA 0.02 0.18 0.56 -0.75 4.18 4.18 1rsiA1 ILE 49 HB 0.01 -0.04 0.02 -0.04 1.89 1.84 1rsiA1 ILE 49 HG12 0.01 0.01 0.03 -0.04 1.49 1.49 1rsiA1 ILE 49 HG13 0.02 0.03 0.16 -0.04 1.21 1.38 1rsiA1 ILE 49 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.69 1rsiA1 ILE 49 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 1rsiA1 ASP 50 H -0.00 0.50 -0.27 -0.55 8.40 8.08 1rsiA1 ASP 50 HA 0.01 0.20 0.77 -0.75 4.63 4.86 1rsiA1 ASP 50 HB2 -0.00 0.08 -0.02 -0.04 2.71 2.73 1rsiA1 ASP 50 HB3 0.00 -0.14 0.01 -0.04 2.70 2.54 1rsiA1 THR 51 H 0.00 0.31 -0.33 -0.55 8.28 7.71 1rsiA1 THR 51 HA 0.00 0.17 0.67 -0.75 4.39 4.48 1rsiA1 THR 51 HB -0.01 -0.04 -0.18 -0.04 4.32 4.04 1rsiA1 THR 51 HG23 -0.05 -0.00 -0.23 -0.04 1.22 0.89 1rsiA1 VAL 52 H -0.02 0.15 0.05 -0.55 8.24 7.88 1rsiA1 VAL 52 HA -0.02 0.17 0.85 -0.75 4.13 4.38 1rsiA1 VAL 52 HB -0.08 -0.02 -0.01 -0.04 2.12 1.97 1rsiA1 VAL 52 HG13 -0.48 0.02 -0.19 -0.04 0.97 0.29 1rsiA1 VAL 52 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1rsiA1 HIS 53 H 0.05 0.23 0.12 -0.55 8.41 8.26 1rsiA1 HIS 53 HA -0.26 0.06 0.54 -0.75 4.63 4.21 1rsiA1 HIS 53 HB2 -0.06 0.16 0.12 -0.04 3.26 3.43 1rsiA1 HIS 53 HB3 -0.02 0.03 0.22 -0.04 3.20 3.39 1rsiA1 HIS 53 HD2 -0.04 0.09 0.02 -0.04 6.97 6.99 1rsiA1 HIS 53 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 1rsiA1 TYR 54 H -0.50 0.25 0.21 -0.55 8.29 7.70 1rsiA1 TYR 54 HA 0.00 0.10 0.45 -0.75 4.56 4.37 1rsiA1 TYR 54 HB2 -0.01 0.02 -0.01 -0.04 3.06 3.02 1rsiA1 TYR 54 HB3 -0.06 0.07 0.04 -0.04 2.98 2.99 1rsiA1 TYR 54 HD2 -0.10 0.01 0.01 -0.04 7.15 7.02 1rsiA1 TYR 54 HE2 -0.13 0.03 0.04 -0.04 6.85 6.75 1rsiA1 GLY 55 H 0.03 0.12 -0.09 -0.55 8.43 7.94 1rsiA1 GLY 55 HA2 0.24 0.11 0.43 -0.51 4.01 4.28 1rsiA1 GLY 55 HA3 0.29 0.09 0.28 -0.51 4.01 4.17 1rsiA1 GLU 56 H 0.49 0.13 -0.31 -0.55 8.60 8.36 1rsiA1 GLU 56 HA 0.06 0.08 0.38 -0.75 4.29 4.05 1rsiA1 GLU 56 HB2 -0.05 0.13 0.10 -0.04 2.09 2.24 1rsiA1 GLU 56 HB3 0.14 0.06 -0.04 -0.04 1.99 2.11 1rsiA1 GLU 56 HG2 -0.11 0.04 0.03 -0.04 2.34 2.25 1rsiA1 GLU 56 HG3 -0.64 -0.07 0.01 -0.04 2.34 1.59 1rsiA1 VAL 57 H 0.14 0.20 -0.32 -0.55 8.24 7.71 1rsiA1 VAL 57 HA 0.08 0.08 0.39 -0.75 4.13 3.93 1rsiA1 VAL 57 HB 0.12 0.11 0.08 -0.04 2.12 2.39 1rsiA1 VAL 57 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1rsiA1 VAL 57 HG23 -0.13 0.07 -0.04 -0.04 0.95 0.81 1rsiA1 PHE 58 H 0.31 0.55 -0.15 -0.55 8.34 8.49 1rsiA1 PHE 58 HA 0.13 -0.00 0.39 -0.75 4.62 4.38 1rsiA1 PHE 58 HB2 0.11 -0.02 0.10 -0.04 3.15 3.30 1rsiA1 PHE 58 HB3 0.12 0.17 0.16 -0.04 3.06 3.47 1rsiA1 PHE 58 HD2 0.12 0.01 -0.10 -0.04 7.28 7.28 1rsiA1 PHE 58 HE2 0.05 0.00 -0.01 -0.04 7.38 7.38 1rsiA1 PHE 58 HZ 0.09 0.05 0.01 -0.04 7.32 7.43 1rsiA1 GLU 59 H 0.22 0.37 -0.30 -0.55 8.60 8.34 1rsiA1 GLU 59 HA 0.03 0.03 0.45 -0.75 4.29 4.04 1rsiA1 GLU 59 HB2 0.09 0.16 0.15 -0.04 2.09 2.44 1rsiA1 GLU 59 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 1rsiA1 GLU 59 HG2 0.22 0.31 0.07 -0.04 2.34 2.90 1rsiA1 GLU 59 HG3 0.11 -0.05 -0.01 -0.04 2.34 2.35 1rsiA1 GLU 60 H 0.05 0.44 -0.19 -0.55 8.60 8.35 1rsiA1 GLU 60 HA -0.03 0.02 0.32 -0.75 4.29 3.85 1rsiA1 GLU 60 HB2 0.04 0.11 0.13 -0.04 2.09 2.34 1rsiA1 GLU 60 HB3 0.01 -0.03 -0.07 -0.04 1.99 1.86 1rsiA1 GLU 60 HG2 0.12 0.25 0.05 -0.04 2.34 2.72 1rsiA1 GLU 60 HG3 0.15 -0.00 -0.07 -0.04 2.34 2.38 1rsiA1 VAL 61 H -0.07 0.57 -0.14 -0.55 8.24 8.06 1rsiA1 VAL 61 HA -0.17 0.01 0.37 -0.75 4.13 3.59 1rsiA1 VAL 61 HB -0.11 0.07 0.11 -0.04 2.12 2.14 1rsiA1 VAL 61 HG13 -0.17 -0.02 -0.23 -0.04 0.97 0.52 1rsiA1 VAL 61 HG23 0.01 0.03 -0.04 -0.04 0.95 0.92 1rsiA1 LYS 62 H -0.41 0.70 -0.12 -0.55 8.42 8.03 1rsiA1 LYS 62 HA -1.19 -0.03 0.34 -0.75 4.32 2.69 1rsiA1 LYS 62 HB2 -0.47 -0.03 0.10 -0.04 1.87 1.43 1rsiA1 LYS 62 HB3 -0.30 0.12 0.23 -0.04 1.79 1.80 1rsiA1 LYS 62 HG2 -0.05 0.02 -0.17 -0.04 1.46 1.21 1rsiA1 LYS 62 HG3 -0.07 -0.05 -0.16 -0.04 1.46 1.14 1rsiA1 LYS 62 HD2 0.24 -0.01 -0.01 -0.04 1.69 1.87 1rsiA1 LYS 62 HD3 0.15 -0.02 -0.03 -0.04 1.68 1.74 1rsiA1 LYS 62 HE2 0.08 0.02 -0.05 -0.04 2.99 2.99 1rsiA1 LYS 62 HE3 0.16 0.01 -0.02 -0.04 2.99 3.09 1rsiA1 SER 63 H -0.18 0.68 -0.14 -0.55 8.46 8.27 1rsiA1 SER 63 HA -0.09 0.02 0.29 -0.75 4.49 3.95 1rsiA1 SER 63 HB2 -0.05 -0.07 0.05 -0.04 3.95 3.83 1rsiA1 SER 63 HB3 -0.06 0.09 0.09 -0.04 3.93 4.01 1rsiA1 ILE 64 H -0.23 0.36 -0.45 -0.55 8.25 7.39 1rsiA1 ILE 64 HA -0.13 0.07 0.63 -0.75 4.18 3.99 1rsiA1 ILE 64 HB -0.21 0.10 0.11 -0.04 1.89 1.84 1rsiA1 ILE 64 HG12 -0.12 -0.05 -0.07 -0.04 1.49 1.20 1rsiA1 ILE 64 HG13 -0.12 0.05 -0.08 -0.04 1.21 1.03 1rsiA1 ILE 64 HG23 -0.22 -0.03 -0.14 -0.04 0.93 0.50 1rsiA1 ILE 64 HD13 -0.11 -0.04 -0.24 -0.04 0.88 0.46 1rsiA1 MET 65 H -0.44 0.68 0.08 -0.55 8.47 8.24 1rsiA1 MET 65 HA -0.32 -0.03 0.38 -0.75 4.52 3.80 1rsiA1 MET 65 HB2 -1.34 0.05 0.03 -0.04 2.15 0.85 1rsiA1 MET 65 HB3 -0.44 -0.06 -0.06 -0.04 2.03 1.43 1rsiA1 MET 65 HG2 -0.49 0.15 -0.04 -0.04 2.63 2.21 1rsiA1 MET 65 HG3 -0.41 -0.06 -0.15 -0.04 2.56 1.90 1rsiA1 MET 65 HE3 -0.12 0.00 -0.10 -0.04 2.10 1.84 1rsiA1 GLU 66 H -0.24 0.65 -0.21 -0.55 8.60 8.26 1rsiA1 GLU 66 HA 0.01 0.18 0.85 -0.75 4.29 4.58 1rsiA1 GLU 66 HB2 -0.06 0.13 0.03 -0.04 2.09 2.16 1rsiA1 GLU 66 HB3 0.05 -0.05 0.17 -0.04 1.99 2.11 1rsiA1 GLU 66 HG2 0.15 0.14 0.03 -0.04 2.34 2.62 1rsiA1 GLU 66 HG3 0.08 -0.11 -0.18 -0.04 2.34 2.09 1rsiA1 GLY 67 H -0.03 0.25 -0.59 -0.55 8.43 7.51 1rsiA1 GLY 67 HA2 0.01 0.11 0.76 -0.51 4.01 4.38 1rsiA1 GLY 67 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 1rsiA1 LYS 68 H 0.02 0.05 0.11 -0.55 8.42 8.04 1rsiA1 LYS 68 HA 0.03 -0.01 0.35 -0.75 4.32 3.95 1rsiA1 LYS 68 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 1rsiA1 LYS 68 HB3 0.02 -0.03 0.09 -0.04 1.79 1.83 1rsiA1 LYS 68 HG2 0.06 0.13 -0.51 -0.04 1.46 1.10 1rsiA1 LYS 68 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 1rsiA1 LYS 68 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1rsiA1 LYS 68 HD3 0.04 -0.04 -0.11 -0.04 1.68 1.53 1rsiA1 LYS 68 HE2 0.03 0.04 -0.06 -0.04 2.99 2.96 1rsiA1 LYS 68 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.89 1rsiA1 ALA 69 H 0.05 0.08 0.14 -0.55 8.40 8.12 1rsiA1 ALA 69 HA 0.20 0.06 0.53 -0.75 4.34 4.38 1rsiA1 ALA 69 HB3 0.03 0.04 -0.05 -0.04 1.41 1.40 1rsiA1 VAL 70 H 0.52 0.10 0.11 -0.55 8.24 8.42 1rsiA1 VAL 70 HA 0.11 0.23 0.79 -0.75 4.13 4.49 1rsiA1 VAL 70 HB 0.21 -0.24 0.12 -0.04 2.12 2.16 1rsiA1 VAL 70 HG13 0.16 0.08 -0.16 -0.04 0.97 1.00 1rsiA1 VAL 70 HG23 -0.05 -0.00 -0.21 -0.04 0.95 0.65 1rsiA1 ASN 71 H 0.05 0.06 0.10 -0.55 8.53 8.19 1rsiA1 ASN 71 HA 0.07 0.32 0.54 -0.75 4.76 4.94 1rsiA1 ASN 71 HB2 -0.01 -0.11 0.18 -0.04 2.88 2.90 1rsiA1 ASN 71 HB3 0.02 -0.02 -0.05 -0.04 2.79 2.70 1rsiA1 ASN 71 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.04 1rsiA1 ASN 71 HD22 -0.04 -0.05 0.04 -0.04 7.74 7.64 1rsiA1 LEU 72 H 0.04 0.07 0.12 -0.55 8.37 8.05 1rsiA1 LEU 72 HA 0.05 0.27 0.77 -0.75 4.35 4.68 1rsiA1 LEU 72 HB2 0.05 -0.13 0.09 -0.04 1.64 1.61 1rsiA1 LEU 72 HB3 0.03 -0.06 0.15 -0.04 1.64 1.72 1rsiA1 LEU 72 HG -0.01 0.03 0.06 -0.04 1.64 1.68 1rsiA1 LEU 72 HD13 0.00 0.04 0.01 -0.04 0.93 0.94 1rsiA1 LEU 72 HD23 0.02 0.01 -0.21 -0.04 0.89 0.67 1rsiA1 LEU 73 H 0.05 0.26 0.17 -0.55 8.37 8.30 1rsiA1 LEU 73 HA -0.02 0.19 0.45 -0.75 4.35 4.21 1rsiA1 LEU 73 HB2 0.04 -0.01 0.02 -0.04 1.64 1.65 1rsiA1 LEU 73 HB3 0.05 0.05 0.04 -0.04 1.64 1.74 1rsiA1 LEU 73 HG 0.11 -0.02 0.01 -0.04 1.64 1.70 1rsiA1 LEU 73 HD13 0.06 0.04 -0.06 -0.04 0.93 0.93 1rsiA1 LEU 73 HD23 0.32 0.03 -0.13 -0.04 0.89 1.07 1rsiA1 GLU 74 H 0.03 0.03 -0.14 -0.55 8.60 7.97 1rsiA1 GLU 74 HA 0.01 0.13 0.38 -0.75 4.29 4.06 1rsiA1 GLU 74 HB2 0.03 -0.07 0.06 -0.04 2.09 2.06 1rsiA1 GLU 74 HB3 0.03 0.10 -0.05 -0.04 1.99 2.02 1rsiA1 GLU 74 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 1rsiA1 GLU 74 HG3 0.01 0.02 0.00 -0.04 2.34 2.34 1rsiA1 HIS 75 H 0.09 0.05 -0.44 -0.55 8.41 7.57 1rsiA1 HIS 75 HA -0.04 0.13 0.44 -0.75 4.63 4.41 1rsiA1 HIS 75 HB2 -0.03 -0.08 0.07 -0.04 3.26 3.18 1rsiA1 HIS 75 HB3 -0.06 0.16 0.04 -0.04 3.20 3.30 1rsiA1 HIS 75 HD2 -0.03 -0.01 0.03 -0.04 6.97 6.92 1rsiA1 HIS 75 HE1 -0.03 0.07 -0.04 -0.04 7.75 7.70 1rsiA1 LEU 76 H -0.08 0.17 -0.39 -0.55 8.37 7.52 1rsiA1 LEU 76 HA -0.30 0.16 0.45 -0.75 4.35 3.90 1rsiA1 LEU 76 HB2 -0.19 0.03 0.09 -0.04 1.64 1.53 1rsiA1 LEU 76 HB3 -0.29 0.04 -0.09 -0.04 1.64 1.25 1rsiA1 LEU 76 HG -0.33 0.00 -0.05 -0.04 1.64 1.22 1rsiA1 LEU 76 HD13 -0.70 -0.02 -0.10 -0.04 0.93 0.07 1rsiA1 LEU 76 HD23 -0.71 0.02 -0.09 -0.04 0.89 0.06 1rsiA1 ALA 77 H -0.07 0.45 -0.17 -0.55 8.40 8.07 1rsiA1 ALA 77 HA -0.06 0.08 0.42 -0.75 4.34 4.02 1rsiA1 ALA 77 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 1rsiA1 GLU 78 H -0.06 0.30 -0.38 -0.55 8.60 7.90 1rsiA1 GLU 78 HA -0.03 0.05 0.47 -0.75 4.29 4.03 1rsiA1 GLU 78 HB2 0.00 0.16 0.13 -0.04 2.09 2.34 1rsiA1 GLU 78 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 1rsiA1 GLU 78 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.29 1rsiA1 GLU 78 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1rsiA1 ARG 79 H -0.18 0.32 -0.35 -0.55 8.46 7.71 1rsiA1 ARG 79 HA -0.11 0.06 0.39 -0.75 4.34 3.93 1rsiA1 ARG 79 HB2 -0.24 0.10 0.12 -0.04 1.90 1.83 1rsiA1 ARG 79 HB3 -0.17 -0.01 -0.02 -0.04 1.80 1.56 1rsiA1 ARG 79 HG2 -0.26 -0.07 0.01 -0.04 1.67 1.31 1rsiA1 ARG 79 HG3 -0.64 0.39 0.14 -0.04 1.67 1.51 1rsiA1 ARG 79 HD2 -0.39 -0.06 -0.03 -0.04 3.22 2.70 1rsiA1 ARG 79 HD3 -0.43 0.01 -0.06 -0.04 3.22 2.70 1rsiA1 ILE 80 H -0.11 0.30 -0.40 -0.55 8.25 7.49 1rsiA1 ILE 80 HA -0.07 0.10 0.39 -0.75 4.18 3.85 1rsiA1 ILE 80 HB -0.06 0.03 0.10 -0.04 1.89 1.91 1rsiA1 ILE 80 HG12 -0.13 -0.01 -0.04 -0.04 1.49 1.28 1rsiA1 ILE 80 HG13 -0.14 0.25 0.05 -0.04 1.21 1.32 1rsiA1 ILE 80 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1rsiA1 ILE 80 HD13 -0.12 -0.04 -0.13 -0.04 0.88 0.56 1rsiA1 ALA 81 H -0.03 0.66 -0.08 -0.55 8.40 8.40 1rsiA1 ALA 81 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1rsiA1 ALA 81 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 1rsiA1 ASN 82 H -0.02 0.50 -0.35 -0.55 8.53 8.11 1rsiA1 ASN 82 HA -0.00 0.05 0.46 -0.75 4.76 4.51 1rsiA1 ASN 82 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.88 1rsiA1 ASN 82 HB3 -0.03 0.14 0.09 -0.04 2.79 2.95 1rsiA1 ASN 82 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1rsiA1 ASN 82 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 1rsiA1 ARG 83 H -0.02 0.29 -0.48 -0.55 8.46 7.70 1rsiA1 ARG 83 HA -0.01 0.07 0.60 -0.75 4.34 4.24 1rsiA1 ARG 83 HB2 -0.04 0.03 0.08 -0.04 1.90 1.94 1rsiA1 ARG 83 HB3 -0.03 0.08 0.18 -0.04 1.80 1.99 1rsiA1 ARG 83 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.53 1rsiA1 ARG 83 HG3 0.02 -0.05 -0.26 -0.04 1.67 1.34 1rsiA1 ARG 83 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1rsiA1 ARG 83 HD3 -0.03 -0.03 0.05 -0.04 3.22 3.17 1rsiA1 ILE 84 H 0.04 0.44 -0.14 -0.55 8.25 8.04 1rsiA1 ILE 84 HA 0.24 0.06 0.54 -0.75 4.18 4.26 1rsiA1 ILE 84 HB 0.06 0.11 0.08 -0.04 1.89 2.10 1rsiA1 ILE 84 HG12 0.09 -0.07 -0.03 -0.04 1.49 1.44 1rsiA1 ILE 84 HG13 0.06 0.04 -0.07 -0.04 1.21 1.20 1rsiA1 ILE 84 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.75 1rsiA1 ILE 84 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.73 1rsiA1 ASN 85 H 0.05 0.39 -0.13 -0.55 8.53 8.29 1rsiA1 ASN 85 HA 0.08 0.15 0.43 -0.75 4.76 4.67 1rsiA1 ASN 85 HB2 0.02 0.02 0.11 -0.04 2.88 3.00 1rsiA1 ASN 85 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.71 1rsiA1 ASN 85 HD21 0.02 0.12 -0.11 -0.04 7.03 7.02 1rsiA1 ASN 85 HD22 0.01 -0.07 -0.15 -0.04 7.74 7.49 1rsiA1 SER 86 H 0.01 0.25 -0.32 -0.55 8.46 7.85 1rsiA1 SER 86 HA -0.01 0.05 0.33 -0.75 4.49 4.11 1rsiA1 SER 86 HB2 -0.03 0.03 0.05 -0.04 3.95 3.97 1rsiA1 SER 86 HB3 -0.04 -0.06 -0.03 -0.04 3.93 3.75 1rsiA1 GLN 87 H -0.05 0.24 -0.42 -0.55 8.47 7.69 1rsiA1 GLN 87 HA -0.22 0.11 0.64 -0.75 4.36 4.13 1rsiA1 GLN 87 HB2 -0.33 0.10 0.08 -0.04 2.15 1.95 1rsiA1 GLN 87 HB3 -0.68 -0.10 0.06 -0.04 2.02 1.26 1rsiA1 GLN 87 HG2 -0.16 -0.03 -0.03 -0.04 2.40 2.14 1rsiA1 GLN 87 HG3 -0.10 0.07 -0.00 -0.04 2.39 2.32 1rsiA1 GLN 87 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.83 1rsiA1 GLN 87 HE22 -0.06 -0.00 -0.01 -0.04 7.69 7.58 1rsiA1 TYR 88 H 0.03 0.42 -0.38 -0.55 8.29 7.81 1rsiA1 TYR 88 HA 0.00 0.08 0.98 -0.75 4.56 4.87 1rsiA1 TYR 88 HB2 0.01 0.14 0.11 -0.04 3.06 3.28 1rsiA1 TYR 88 HB3 0.01 -0.19 0.00 -0.04 2.98 2.77 1rsiA1 TYR 88 HD2 0.01 0.14 0.03 -0.04 7.15 7.29 1rsiA1 TYR 88 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 1rsiA1 ASN 89 H 0.06 0.15 0.08 -0.55 8.53 8.27 1rsiA1 ASN 89 HA 0.04 0.25 0.49 -0.75 4.76 4.79 1rsiA1 ASN 89 HB2 0.01 0.04 0.05 -0.04 2.88 2.95 1rsiA1 ASN 89 HB3 0.03 -0.05 0.01 -0.04 2.79 2.74 1rsiA1 ASN 89 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1rsiA1 ASN 89 HD22 0.01 0.10 -0.00 -0.04 7.74 7.81 1rsiA1 ARG 90 H 0.10 0.02 -0.14 -0.55 8.46 7.89 1rsiA1 ARG 90 HA 0.04 0.10 0.42 -0.75 4.34 4.15 1rsiA1 ARG 90 HB2 0.08 -0.03 -0.05 -0.04 1.90 1.85 1rsiA1 ARG 90 HB3 0.04 -0.04 -0.04 -0.04 1.80 1.72 1rsiA1 ARG 90 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 1rsiA1 ARG 90 HG3 0.05 -0.02 -0.04 -0.04 1.67 1.62 1rsiA1 ARG 90 HD2 0.04 -0.00 -0.31 -0.04 3.22 2.92 1rsiA1 ARG 90 HD3 0.03 0.04 -0.14 -0.04 3.22 3.10 1rsiA1 VAL 91 H 0.10 0.17 -0.59 -0.55 8.24 7.37 1rsiA1 VAL 91 HA 0.03 0.13 0.54 -0.75 4.13 4.09 1rsiA1 VAL 91 HB 0.09 0.25 0.07 -0.04 2.12 2.49 1rsiA1 VAL 91 HG13 0.04 -0.05 -0.23 -0.04 0.97 0.69 1rsiA1 VAL 91 HG23 0.02 -0.05 -0.13 -0.04 0.95 0.75 1rsiA1 MET 92 H 0.03 0.57 0.39 -0.55 8.47 8.91 1rsiA1 MET 92 HA 0.03 0.12 0.46 -0.75 4.52 4.38 1rsiA1 MET 92 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 1rsiA1 MET 92 HB3 0.02 -0.04 0.13 -0.04 2.03 2.10 1rsiA1 MET 92 HG2 0.02 0.00 0.05 -0.04 2.63 2.67 1rsiA1 MET 92 HG3 0.02 0.17 0.16 -0.04 2.56 2.87 1rsiA1 MET 92 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1rsiA1 GLU 93 H 0.03 0.21 -0.10 -0.55 8.60 8.19 1rsiA1 GLU 93 HA 0.02 0.12 0.61 -0.75 4.29 4.29 1rsiA1 GLU 93 HB2 0.02 0.12 -0.01 -0.04 2.09 2.18 1rsiA1 GLU 93 HB3 0.02 -0.05 -0.12 -0.04 1.99 1.80 1rsiA1 GLU 93 HG2 0.02 -0.03 -0.47 -0.04 2.34 1.82 1rsiA1 GLU 93 HG3 0.02 -0.05 -0.35 -0.04 2.34 1.92 1rsiA1 THR 94 H 0.02 0.75 0.21 -0.55 8.28 8.71 1rsiA1 THR 94 HA 0.03 0.21 1.16 -0.75 4.39 5.03 1rsiA1 THR 94 HB 0.02 0.05 0.16 -0.04 4.32 4.51 1rsiA1 THR 94 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.96 1rsiA1 LYS 95 H 0.03 0.61 0.33 -0.55 8.42 8.84 1rsiA1 LYS 95 HA 0.02 0.32 1.22 -0.75 4.32 5.12 1rsiA1 LYS 95 HB2 0.02 -0.04 0.02 -0.04 1.87 1.83 1rsiA1 LYS 95 HB3 0.03 -0.03 0.24 -0.04 1.79 1.98 1rsiA1 LYS 95 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.20 1rsiA1 LYS 95 HG3 0.01 0.02 -0.10 -0.04 1.46 1.35 1rsiA1 LYS 95 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.56 1rsiA1 LYS 95 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.51 1rsiA1 LYS 95 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 1rsiA1 LYS 95 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1rsiA1 VAL 96 H 0.01 0.58 0.35 -0.55 8.24 8.64 1rsiA1 VAL 96 HA 0.03 0.31 1.23 -0.75 4.13 4.95 1rsiA1 VAL 96 HB -0.00 -0.08 0.16 -0.04 2.12 2.15 1rsiA1 VAL 96 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1rsiA1 VAL 96 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 1rsiA1 ARG 97 H 0.03 0.69 0.37 -0.55 8.46 9.00 1rsiA1 ARG 97 HA 0.02 0.22 1.14 -0.75 4.34 4.97 1rsiA1 ARG 97 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 1rsiA1 ARG 97 HB3 0.03 -0.08 0.24 -0.04 1.80 1.95 1rsiA1 ARG 97 HG2 0.02 0.01 -0.24 -0.04 1.67 1.42 1rsiA1 ARG 97 HG3 0.01 0.04 -0.04 -0.04 1.67 1.64 1rsiA1 ARG 97 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.11 1rsiA1 ARG 97 HD3 0.01 -0.06 -0.07 -0.04 3.22 3.07 1rsiA1 ILE 98 H 0.03 0.54 0.32 -0.55 8.25 8.59 1rsiA1 ILE 98 HA 0.08 0.37 1.21 -0.75 4.18 5.09 1rsiA1 ILE 98 HB 0.05 -0.12 0.12 -0.04 1.89 1.90 1rsiA1 ILE 98 HG12 0.04 0.10 -0.14 -0.04 1.49 1.45 1rsiA1 ILE 98 HG13 0.01 -0.08 -0.36 -0.04 1.21 0.74 1rsiA1 ILE 98 HG23 0.15 0.01 -0.14 -0.04 0.93 0.91 1rsiA1 ILE 98 HD13 -0.06 0.03 -0.14 -0.04 0.88 0.67 1rsiA1 THR 99 H 0.09 0.81 0.37 -0.55 8.28 9.00 1rsiA1 THR 99 HA 0.03 0.24 1.23 -0.75 4.39 5.14 1rsiA1 THR 99 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 1rsiA1 THR 99 HG23 0.01 -0.00 -0.29 -0.04 1.22 0.90 1rsiA1 LYS 100 H -0.01 0.93 0.38 -0.55 8.42 9.16 1rsiA1 LYS 100 HA -0.18 0.20 0.87 -0.75 4.32 4.45 1rsiA1 LYS 100 HB2 -0.06 0.04 0.19 -0.04 1.87 2.00 1rsiA1 LYS 100 HB3 -0.11 -0.02 0.07 -0.04 1.79 1.69 1rsiA1 LYS 100 HG2 -0.42 0.10 -0.04 -0.04 1.46 1.06 1rsiA1 LYS 100 HG3 -0.07 -0.04 -0.11 -0.04 1.46 1.21 1rsiA1 LYS 100 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.54 1rsiA1 LYS 100 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 1rsiA1 LYS 100 HE2 -0.01 0.14 -0.13 -0.04 2.99 2.95 1rsiA1 LYS 100 HE3 0.24 -0.09 -0.12 -0.04 2.99 2.98 1rsiA1 GLU 101 H -0.05 0.29 0.12 -0.55 8.60 8.41 1rsiA1 GLU 101 HA 0.06 0.05 0.69 -0.75 4.29 4.32 1rsiA1 GLU 101 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 1rsiA1 GLU 101 HB3 0.03 0.08 0.12 -0.04 1.99 2.18 1rsiA1 GLU 101 HG2 0.03 0.11 0.10 -0.04 2.34 2.54 1rsiA1 GLU 101 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.20 1rsiA1 ASN 102 H -0.06 0.02 -0.20 -0.55 8.53 7.74 1rsiA1 ASN 102 HA 0.12 0.28 0.91 -0.75 4.76 5.31 1rsiA1 ASN 102 HB2 -0.04 -0.07 0.16 -0.04 2.88 2.88 1rsiA1 ASN 102 HB3 -0.01 0.04 0.16 -0.04 2.79 2.93 1rsiA1 ASN 102 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.94 1rsiA1 ASN 102 HD22 -0.02 -0.07 -0.05 -0.04 7.74 7.56 1rsiA1 PRO 103 HA -0.06 0.16 0.52 -0.51 4.44 4.54 1rsiA1 PRO 103 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.16 1rsiA1 PRO 103 HB3 -0.08 -0.03 0.04 -0.04 2.02 1.91 1rsiA1 PRO 103 HG2 -0.15 -0.00 -0.07 -0.04 2.03 1.77 1rsiA1 PRO 103 HG3 -0.20 0.01 -0.02 -0.04 2.03 1.78 1rsiA1 PRO 103 HD2 0.31 0.22 -0.10 -0.04 3.68 4.07 1rsiA1 PRO 103 HD3 0.01 0.24 -0.42 -0.04 3.65 3.44 1rsiA1 PRO 104 HA 0.01 0.16 0.46 -0.51 4.44 4.56 1rsiA1 PRO 104 HB2 0.00 -0.02 0.23 -0.04 2.28 2.45 1rsiA1 PRO 104 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1rsiA1 PRO 104 HG2 0.00 -0.08 0.09 -0.04 2.03 2.00 1rsiA1 PRO 104 HG3 -0.00 0.10 0.06 -0.04 2.03 2.15 1rsiA1 PRO 104 HD2 -0.02 0.04 0.09 -0.04 3.68 3.75 1rsiA1 PRO 104 HD3 -0.04 0.14 0.19 -0.04 3.65 3.91 1rsiA1 ILE 105 H 0.08 0.76 -0.41 -0.55 8.25 8.14 1rsiA1 ILE 105 HA 0.02 0.21 0.89 -0.75 4.18 4.54 1rsiA1 ILE 105 HB -0.08 0.03 -0.04 -0.04 1.89 1.76 1rsiA1 ILE 105 HG12 -0.06 0.05 -0.15 -0.04 1.49 1.28 1rsiA1 ILE 105 HG13 -0.06 -0.12 -0.47 -0.04 1.21 0.51 1rsiA1 ILE 105 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 1rsiA1 ILE 105 HD13 -0.22 -0.01 -0.10 -0.04 0.88 0.51 1rsiA1 PRO 106 HA -0.02 0.04 0.41 -0.51 4.44 4.36 1rsiA1 PRO 106 HB2 0.01 -0.00 0.20 -0.04 2.28 2.44 1rsiA1 PRO 106 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1rsiA1 PRO 106 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1rsiA1 PRO 106 HG3 0.01 0.04 0.03 -0.04 2.03 2.06 1rsiA1 PRO 106 HD2 0.02 0.06 0.15 -0.04 3.68 3.87 1rsiA1 PRO 106 HD3 0.02 0.30 0.10 -0.04 3.65 4.02 1rsiA1 GLY 107 H -0.13 0.37 0.40 -0.55 8.43 8.52 1rsiA1 GLY 107 HA2 -0.17 0.01 0.35 -0.51 4.01 3.68 1rsiA1 GLY 107 HA3 0.07 0.05 0.34 -0.51 4.01 3.95 1rsiA1 HIS 108 H -0.02 0.20 0.12 -0.55 8.41 8.17 1rsiA1 HIS 108 HA -0.38 0.20 0.95 -0.75 4.63 4.65 1rsiA1 HIS 108 HB2 -0.05 -0.03 0.18 -0.04 3.26 3.32 1rsiA1 HIS 108 HB3 -0.10 0.03 0.06 -0.04 3.20 3.14 1rsiA1 HIS 108 HD2 -0.10 0.04 0.01 -0.04 6.97 6.87 1rsiA1 HIS 108 HE1 -0.03 -0.00 -0.06 -0.04 7.75 7.62 1rsiA1 TYR 109 H -0.71 0.44 0.20 -0.55 8.29 7.67 1rsiA1 TYR 109 HA 0.03 0.10 0.65 -0.75 4.56 4.58 1rsiA1 TYR 109 HB2 -0.00 -0.14 0.06 -0.04 3.06 2.94 1rsiA1 TYR 109 HB3 0.00 0.07 -0.06 -0.04 2.98 2.96 1rsiA1 TYR 109 HD2 -0.02 -0.03 -0.44 -0.04 7.15 6.62 1rsiA1 TYR 109 HE2 -0.05 0.13 -0.17 -0.04 6.85 6.72 1rsiA1 ASP 110 H 0.16 0.12 0.19 -0.55 8.40 8.32 1rsiA1 ASP 110 HA 0.06 0.17 0.72 -0.75 4.63 4.82 1rsiA1 ASP 110 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 1rsiA1 ASP 110 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 1rsiA1 GLY 111 H 0.20 0.04 0.06 -0.55 8.43 8.17 1rsiA1 GLY 111 HA2 0.13 0.21 0.38 -0.51 4.01 4.22 1rsiA1 GLY 111 HA3 0.06 0.06 0.49 -0.51 4.01 4.11 1rsiA1 VAL 112 H -0.06 0.67 0.28 -0.55 8.24 8.58 1rsiA1 VAL 112 HA -0.07 0.17 0.90 -0.75 4.13 4.37 1rsiA1 VAL 112 HB -0.11 -0.02 0.11 -0.04 2.12 2.06 1rsiA1 VAL 112 HG13 -0.35 0.01 -0.15 -0.04 0.97 0.44 1rsiA1 VAL 112 HG23 -0.13 0.03 0.03 -0.04 0.95 0.84 1rsiA1 GLY 113 H -0.03 0.27 0.23 -0.55 8.43 8.35 1rsiA1 GLY 113 HA2 0.01 -0.01 0.48 -0.51 4.01 3.98 1rsiA1 GLY 113 HA3 0.01 0.21 0.60 -0.51 4.01 4.32 1rsiA1 ILE 114 H 0.02 0.50 0.39 -0.55 8.25 8.61 1rsiA1 ILE 114 HA 0.00 0.20 0.87 -0.75 4.18 4.50 1rsiA1 ILE 114 HB 0.01 0.03 0.08 -0.04 1.89 1.96 1rsiA1 ILE 114 HG12 0.02 -0.19 -0.22 -0.04 1.49 1.05 1rsiA1 ILE 114 HG13 0.02 0.03 0.09 -0.04 1.21 1.31 1rsiA1 ILE 114 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 1rsiA1 ILE 114 HD13 0.01 0.05 -0.27 -0.04 0.88 0.62 1rsiA1 GLU 115 H 0.01 0.29 0.19 -0.55 8.60 8.54 1rsiA1 GLU 115 HA 0.01 0.33 0.93 -0.75 4.29 4.81 1rsiA1 GLU 115 HB2 0.01 0.02 -0.12 -0.04 2.09 1.95 1rsiA1 GLU 115 HB3 0.00 -0.02 0.02 -0.04 1.99 1.96 1rsiA1 GLU 115 HG2 0.01 0.01 -0.33 -0.04 2.34 1.99 1rsiA1 GLU 115 HG3 0.01 0.02 -0.19 -0.04 2.34 2.14 1rsiA1 ILE 116 H 0.01 0.59 0.34 -0.55 8.25 8.64 1rsiA1 ILE 116 HA 0.00 0.20 0.98 -0.75 4.18 4.61 1rsiA1 ILE 116 HB 0.00 0.06 0.05 -0.04 1.89 1.96 1rsiA1 ILE 116 HG12 -0.00 0.03 0.10 -0.04 1.49 1.58 1rsiA1 ILE 116 HG13 0.00 0.01 -0.25 -0.04 1.21 0.94 1rsiA1 ILE 116 HG23 0.00 0.00 -0.16 -0.04 0.93 0.74 1rsiA1 ILE 116 HD13 -0.01 0.06 -0.26 -0.04 0.88 0.63 1rsiA1 VAL 117 H 0.01 0.29 0.18 -0.55 8.24 8.17 1rsiA1 VAL 117 HA 0.01 0.20 0.90 -0.75 4.13 4.50 1rsiA1 VAL 117 HB 0.01 -0.00 0.11 -0.04 2.12 2.19 1rsiA1 VAL 117 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 1rsiA1 VAL 117 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.71 1rsiA1 ARG 118 H 0.01 0.83 0.25 -0.55 8.46 9.00 1rsiA1 ARG 118 HA 0.01 0.14 1.00 -0.75 4.34 4.73 1rsiA1 ARG 118 HB2 0.01 -0.01 0.14 -0.04 1.90 2.00 1rsiA1 ARG 118 HB3 0.01 0.10 -0.00 -0.04 1.80 1.86 1rsiA1 ARG 118 HG2 0.00 -0.14 -0.49 -0.04 1.67 1.01 1rsiA1 ARG 118 HG3 0.00 -0.04 -0.08 -0.04 1.67 1.51 1rsiA1 ARG 118 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1rsiA1 ARG 118 HD3 0.01 0.08 0.06 -0.04 3.22 3.32 1rsiA1 GLU 119 H 0.01 0.12 0.11 -0.55 8.60 8.30 1rsiA1 GLU 119 HA 0.02 0.02 0.69 -0.75 4.29 4.26 1rsiA1 GLU 119 HB2 0.01 0.18 0.17 -0.04 2.09 2.41 1rsiA1 GLU 119 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 1rsiA1 GLU 119 HG2 0.01 -0.08 0.04 -0.04 2.34 2.28 1rsiA1 GLU 119 HG3 0.01 0.01 -0.35 -0.04 2.34 1.98 1rsiA1 ASN 120 H 0.02 0.61 0.15 -0.55 8.53 8.76 1rsiA1 ASN 120 HA 0.02 0.01 0.60 -0.75 4.76 4.64 1rsiA1 ASN 120 HB2 0.03 0.02 0.03 -0.04 2.88 2.91 1rsiA1 ASN 120 HB3 0.03 -0.03 0.17 -0.04 2.79 2.91 1rsiA1 ASN 120 HD21 0.04 0.26 0.12 -0.04 7.03 7.41 1rsiA1 ASN 120 HD22 0.05 0.23 0.17 -0.04 7.74 8.15 1rsiA1 LYS 121 H 0.01 0.15 0.05 -0.55 8.42 8.08 1rsiA1 LYS 121 HA 0.01 0.22 0.63 -0.75 4.32 4.43 1rsiA1 LYS 121 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 1rsiA1 LYS 121 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1rsiA1 LYS 121 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.36 1rsiA1 LYS 121 HG3 0.01 0.04 -0.29 -0.04 1.46 1.17 1rsiA1 LYS 121 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1rsiA1 LYS 121 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1rsiA1 LYS 121 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1rsiA1 LYS 121 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92