============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 29 0.840 -56.272 116.547 -11.152 -99.200 -91.000 PHE 34 1.000 -53.002 121.780 -15.148 -99.200 -91.000 TRP 42 1.040 -53.523 129.190 -22.698 -99.200 -91.000 TRP6 42 1.020 -51.328 128.345 -22.706 -99.200 -91.000 TYR 52 0.840 -51.535 126.611 -17.901 -99.200 -91.000 PHE 60 1.000 -42.729 127.685 -10.407 -99.200 -91.000 PHE 62 1.000 -51.433 121.318 -9.405 -99.200 -91.000 TRP 67 1.040 -49.279 116.404 -15.295 -99.200 -91.000 TRP6 67 1.020 -51.250 116.574 -14.009 -99.200 -91.000 PHE 85 1.000 -44.138 92.059 -8.645 -99.200 -91.000 PHE 98 1.000 -46.840 100.465 -11.055 -99.200 -91.000 TRP 102 1.040 -45.538 108.452 -11.847 -99.200 -91.000 TRP6 102 1.020 -47.872 108.475 -11.538 -99.200 -91.000 PHE 112 1.000 -54.394 118.657 -18.463 -99.200 -91.000 PHE 117 1.000 -60.785 113.079 -18.465 -99.200 -91.000 TYR 120 0.840 -50.665 116.632 -9.491 -99.200 -91.000 TYR 122 0.840 -45.465 114.655 -6.467 -99.200 -91.000 PHE 137 1.000 -42.682 97.376 -7.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kmlJ1 THR 13 HA 0.00 -0.04 0.16 -0.75 4.39 3.76 3kmlJ1 THR 13 HB 0.00 -0.04 0.03 -0.04 4.32 4.28 3kmlJ1 THR 13 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 3kmlJ1 ARG 14 H 0.00 0.19 0.03 -0.55 8.46 8.13 3kmlJ1 ARG 14 HA 0.01 0.15 0.89 -0.75 4.34 4.63 3kmlJ1 ARG 14 HB2 0.01 0.03 0.20 -0.04 1.90 2.10 3kmlJ1 ARG 14 HB3 0.01 -0.07 0.06 -0.04 1.80 1.76 3kmlJ1 ARG 14 HG2 0.01 0.03 -0.01 -0.04 1.67 1.67 3kmlJ1 ARG 14 HG3 0.01 0.06 -0.04 -0.04 1.67 1.66 3kmlJ1 ARG 14 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 3kmlJ1 ARG 14 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3kmlJ1 ARG 15 H 0.01 0.39 -0.02 -0.55 8.46 8.29 3kmlJ1 ARG 15 HA 0.00 0.14 0.63 -0.75 4.34 4.36 3kmlJ1 ARG 15 HB2 0.00 0.07 0.06 -0.04 1.90 1.99 3kmlJ1 ARG 15 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 3kmlJ1 ARG 15 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 3kmlJ1 ARG 15 HG3 -0.00 0.02 0.11 -0.04 1.67 1.76 3kmlJ1 ARG 15 HD2 -0.00 0.03 0.03 -0.04 3.22 3.24 3kmlJ1 ARG 15 HD3 0.00 -0.06 0.04 -0.04 3.22 3.16 3kmlJ1 VAL 16 H 0.01 0.15 -0.12 -0.55 8.24 7.74 3kmlJ1 VAL 16 HA 0.02 0.10 0.69 -0.75 4.13 4.19 3kmlJ1 VAL 16 HB 0.03 -0.04 0.12 -0.04 2.12 2.18 3kmlJ1 VAL 16 HG13 0.05 0.05 0.20 -0.04 0.97 1.23 3kmlJ1 VAL 16 HG23 0.03 0.24 -0.03 -0.04 0.95 1.14 3kmlJ1 ASP 17 H 0.01 0.19 -0.58 -0.55 8.40 7.47 3kmlJ1 ASP 17 HA 0.03 0.19 0.62 -0.75 4.63 4.71 3kmlJ1 ASP 17 HB2 0.01 0.10 0.03 -0.04 2.71 2.82 3kmlJ1 ASP 17 HB3 0.01 0.02 0.11 -0.04 2.70 2.81 3kmlJ1 ASP 18 H 0.01 0.18 -0.06 -0.55 8.40 7.98 3kmlJ1 ASP 18 HA -0.00 0.18 0.84 -0.75 4.63 4.89 3kmlJ1 ASP 18 HB2 -0.01 0.16 0.21 -0.04 2.71 3.03 3kmlJ1 ASP 18 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 3kmlJ1 ALA 19 H 0.00 0.31 0.23 -0.55 8.40 8.39 3kmlJ1 ALA 19 HA -0.04 0.12 0.52 -0.75 4.34 4.18 3kmlJ1 ALA 19 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 3kmlJ1 THR 20 H 0.02 0.04 -0.49 -0.55 8.28 7.31 3kmlJ1 THR 20 HA 0.08 0.14 0.35 -0.75 4.39 4.20 3kmlJ1 THR 20 HB 0.05 0.01 -0.11 -0.04 4.32 4.23 3kmlJ1 THR 20 HG23 0.13 -0.02 -0.12 -0.04 1.22 1.17 3kmlJ1 VAL 21 H 0.01 0.16 -0.56 -0.55 8.24 7.29 3kmlJ1 VAL 21 HA 0.01 0.07 0.51 -0.75 4.13 3.96 3kmlJ1 VAL 21 HB -0.01 0.12 0.13 -0.04 2.12 2.31 3kmlJ1 VAL 21 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.77 3kmlJ1 VAL 21 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 3kmlJ1 ALA 22 H -0.05 0.36 -0.25 -0.55 8.40 7.92 3kmlJ1 ALA 22 HA -0.07 0.02 0.45 -0.75 4.34 3.99 3kmlJ1 ALA 22 HB3 -0.09 0.04 0.12 -0.04 1.41 1.44 3kmlJ1 ILE 23 H -0.14 0.63 -0.12 -0.55 8.25 8.06 3kmlJ1 ILE 23 HA -0.45 0.07 0.38 -0.75 4.18 3.43 3kmlJ1 ILE 23 HB -0.25 0.04 0.07 -0.04 1.89 1.71 3kmlJ1 ILE 23 HG12 -0.64 -0.04 -0.30 -0.04 1.49 0.47 3kmlJ1 ILE 23 HG13 -0.25 0.23 0.04 -0.04 1.21 1.19 3kmlJ1 ILE 23 HG23 -1.00 -0.02 -0.13 -0.04 0.93 -0.27 3kmlJ1 ILE 23 HD13 -0.19 -0.03 -0.07 -0.04 0.88 0.55 3kmlJ1 ARG 24 H -0.06 0.30 -0.44 -0.55 8.46 7.72 3kmlJ1 ARG 24 HA 0.02 0.08 0.55 -0.75 4.34 4.23 3kmlJ1 ARG 24 HB2 0.02 0.08 0.17 -0.04 1.90 2.13 3kmlJ1 ARG 24 HB3 0.04 -0.05 0.03 -0.04 1.80 1.78 3kmlJ1 ARG 24 HG2 0.19 -0.02 0.00 -0.04 1.67 1.80 3kmlJ1 ARG 24 HG3 0.17 0.15 0.05 -0.04 1.67 2.00 3kmlJ1 ARG 24 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.21 3kmlJ1 ARG 24 HD3 0.07 -0.03 0.02 -0.04 3.22 3.24 3kmlJ1 CYS 25 H -0.05 0.64 -0.02 -0.55 8.50 8.52 3kmlJ1 CYS 25 HA -0.03 0.00 0.49 -0.75 4.58 4.28 3kmlJ1 CYS 25 HB2 -0.06 0.13 0.17 -0.04 2.97 3.18 3kmlJ1 CYS 25 HB3 -0.05 -0.04 0.00 -0.04 2.97 2.84 3kmlJ1 ALA 26 H -0.13 0.31 -0.63 -0.55 8.40 7.40 3kmlJ1 ALA 26 HA -0.11 0.02 0.39 -0.75 4.34 3.89 3kmlJ1 ALA 26 HB3 -0.24 0.05 0.03 -0.04 1.41 1.21 3kmlJ1 ILE 27 H -0.12 0.43 -0.11 -0.55 8.25 7.90 3kmlJ1 ILE 27 HA -0.12 0.05 0.46 -0.75 4.18 3.81 3kmlJ1 ILE 27 HB 0.02 0.08 0.16 -0.04 1.89 2.10 3kmlJ1 ILE 27 HG12 -0.12 -0.05 0.00 -0.04 1.49 1.27 3kmlJ1 ILE 27 HG13 -0.18 0.22 0.10 -0.04 1.21 1.31 3kmlJ1 ILE 27 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 3kmlJ1 ILE 27 HD13 0.24 -0.02 -0.10 -0.04 0.88 0.96 3kmlJ1 ASN 28 H -0.02 0.52 -0.22 -0.55 8.53 8.26 3kmlJ1 ASN 28 HA 0.02 0.04 0.48 -0.75 4.76 4.54 3kmlJ1 ASN 28 HB2 -0.01 0.09 0.12 -0.04 2.88 3.04 3kmlJ1 ASN 28 HB3 0.00 -0.06 0.01 -0.04 2.79 2.71 3kmlJ1 ASN 28 HD21 0.02 -0.05 -0.05 -0.04 7.03 6.91 3kmlJ1 ASN 28 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.59 3kmlJ1 ASN 29 H -0.03 0.53 -0.16 -0.55 8.53 8.32 3kmlJ1 ASN 29 HA -0.01 -0.01 0.37 -0.75 4.76 4.36 3kmlJ1 ASN 29 HB2 -0.04 0.12 0.14 -0.04 2.88 3.05 3kmlJ1 ASN 29 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.70 3kmlJ1 ASN 29 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.84 3kmlJ1 ASN 29 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.59 3kmlJ1 LEU 30 H -0.02 0.38 -0.42 -0.55 8.37 7.76 3kmlJ1 LEU 30 HA 0.02 0.03 0.48 -0.75 4.35 4.13 3kmlJ1 LEU 30 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 3kmlJ1 LEU 30 HB3 -0.00 0.14 0.11 -0.04 1.64 1.84 3kmlJ1 LEU 30 HG 0.10 -0.05 -0.29 -0.04 1.64 1.36 3kmlJ1 LEU 30 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.96 3kmlJ1 LEU 30 HD23 0.14 0.01 -0.07 -0.04 0.89 0.92 3kmlJ1 ILE 31 H 0.03 0.48 -0.14 -0.55 8.25 8.07 3kmlJ1 ILE 31 HA 0.06 -0.02 0.36 -0.75 4.18 3.82 3kmlJ1 ILE 31 HB 0.03 0.12 0.20 -0.04 1.89 2.20 3kmlJ1 ILE 31 HG12 0.07 -0.07 0.03 -0.04 1.49 1.47 3kmlJ1 ILE 31 HG13 0.07 0.12 0.10 -0.04 1.21 1.46 3kmlJ1 ILE 31 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 3kmlJ1 ILE 31 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 3kmlJ1 VAL 32 H 0.02 0.55 -0.23 -0.55 8.24 8.02 3kmlJ1 VAL 32 HA 0.02 -0.00 0.32 -0.75 4.13 3.71 3kmlJ1 VAL 32 HB 0.01 0.18 0.07 -0.04 2.12 2.34 3kmlJ1 VAL 32 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3kmlJ1 VAL 32 HG23 0.01 0.06 0.03 -0.04 0.95 1.01 3kmlJ1 GLU 33 H 0.03 0.36 -0.44 -0.55 8.60 8.01 3kmlJ1 GLU 33 HA 0.03 0.04 0.62 -0.75 4.29 4.23 3kmlJ1 GLU 33 HB2 0.04 0.15 0.09 -0.04 2.09 2.33 3kmlJ1 GLU 33 HB3 0.04 -0.05 -0.06 -0.04 1.99 1.89 3kmlJ1 GLU 33 HG2 0.02 0.08 -0.02 -0.04 2.34 2.38 3kmlJ1 GLU 33 HG3 0.02 0.02 -0.04 -0.04 2.34 2.30 3kmlJ1 LEU 34 H 0.06 0.52 0.05 -0.55 8.37 8.45 3kmlJ1 LEU 34 HA 0.07 0.08 0.32 -0.75 4.35 4.07 3kmlJ1 LEU 34 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 3kmlJ1 LEU 34 HB3 0.06 -0.05 -0.00 -0.04 1.64 1.61 3kmlJ1 LEU 34 HG 0.10 0.17 -0.03 -0.04 1.64 1.84 3kmlJ1 LEU 34 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.84 3kmlJ1 LEU 34 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.92 3kmlJ1 ILE 35 H 0.03 0.54 -0.38 -0.55 8.25 7.90 3kmlJ1 ILE 35 HA 0.02 0.02 0.40 -0.75 4.18 3.86 3kmlJ1 ILE 35 HB 0.02 0.16 0.07 -0.04 1.89 2.09 3kmlJ1 ILE 35 HG12 0.01 -0.06 0.00 -0.04 1.49 1.41 3kmlJ1 ILE 35 HG13 0.02 0.06 -0.00 -0.04 1.21 1.26 3kmlJ1 ILE 35 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 3kmlJ1 ILE 35 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 3kmlJ1 ARG 36 H 0.02 0.29 -0.19 -0.55 8.46 8.04 3kmlJ1 ARG 36 HA 0.01 0.05 0.51 -0.75 4.34 4.16 3kmlJ1 ARG 36 HB2 0.02 0.02 0.14 -0.04 1.90 2.03 3kmlJ1 ARG 36 HB3 0.01 -0.08 0.18 -0.04 1.80 1.88 3kmlJ1 ARG 36 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 3kmlJ1 ARG 36 HG3 0.02 0.37 0.23 -0.04 1.67 2.25 3kmlJ1 ARG 36 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3kmlJ1 ARG 36 HD3 0.02 -0.03 0.05 -0.04 3.22 3.21 3kmlJ1 GLY 37 H 0.02 0.30 -0.83 -0.55 8.43 7.38 3kmlJ1 GLY 37 HA2 0.02 0.08 0.27 -0.51 4.01 3.87 3kmlJ1 GLY 37 HA3 0.01 0.06 0.54 -0.51 4.01 4.10 3kmlJ1 THR 38 H 0.03 0.12 -0.57 -0.55 8.28 7.31 3kmlJ1 THR 38 HA 0.01 -0.06 0.25 -0.75 4.39 3.84 3kmlJ1 THR 38 HB 0.03 -0.08 0.00 -0.04 4.32 4.23 3kmlJ1 THR 38 HG23 0.02 0.02 0.02 -0.04 1.22 1.23 3kmlJ1 GLY 39 H -0.05 0.09 0.19 -0.55 8.43 8.12 3kmlJ1 GLY 39 HA2 0.05 -0.10 0.39 -0.51 4.01 3.84 3kmlJ1 GLY 39 HA3 0.13 0.16 0.79 -0.51 4.01 4.58 3kmlJ1 SER 40 H -0.02 0.16 0.06 -0.55 8.46 8.12 3kmlJ1 SER 40 HA 0.29 0.37 1.10 -0.75 4.49 5.50 3kmlJ1 SER 40 HB2 0.15 -0.02 0.12 -0.04 3.95 4.16 3kmlJ1 SER 40 HB3 0.36 -0.09 -0.00 -0.04 3.93 4.15 3kmlJ1 TYR 41 H 0.46 0.68 0.43 -0.55 8.29 9.31 3kmlJ1 TYR 41 HA 0.06 0.12 0.96 -0.75 4.56 4.94 3kmlJ1 TYR 41 HB2 0.25 0.04 0.03 -0.04 3.06 3.33 3kmlJ1 TYR 41 HB3 -0.07 -0.02 -0.06 -0.04 2.98 2.79 3kmlJ1 TYR 41 HD2 0.47 0.01 -0.17 -0.04 7.15 7.41 3kmlJ1 TYR 41 HE2 0.28 -0.01 -0.02 -0.04 6.85 7.05 3kmlJ1 ASN 42 H -0.25 0.02 0.21 -0.55 8.53 7.97 3kmlJ1 ASN 42 HA -0.33 0.42 0.85 -0.75 4.76 4.94 3kmlJ1 ASN 42 HB2 -0.46 0.09 0.15 -0.04 2.88 2.61 3kmlJ1 ASN 42 HB3 -1.59 0.10 0.03 -0.04 2.79 1.29 3kmlJ1 ASN 42 HD21 -0.10 0.00 0.03 -0.04 7.03 6.92 3kmlJ1 ASN 42 HD22 -0.27 0.14 0.03 -0.04 7.74 7.59 3kmlJ1 ARG 43 H -0.25 0.43 0.07 -0.55 8.46 8.15 3kmlJ1 ARG 43 HA -0.81 0.02 0.24 -0.75 4.34 3.04 3kmlJ1 ARG 43 HB2 -0.00 0.43 0.06 -0.04 1.90 2.34 3kmlJ1 ARG 43 HB3 -0.12 -0.02 0.13 -0.04 1.80 1.74 3kmlJ1 ARG 43 HG2 -0.08 -0.07 -0.23 -0.04 1.67 1.24 3kmlJ1 ARG 43 HG3 -0.05 -0.05 -0.00 -0.04 1.67 1.53 3kmlJ1 ARG 43 HD2 -0.08 0.01 -0.00 -0.04 3.22 3.10 3kmlJ1 ARG 43 HD3 -0.11 -0.06 -0.05 -0.04 3.22 2.96 3kmlJ1 SER 44 H -0.22 0.08 -0.33 -0.55 8.46 7.44 3kmlJ1 SER 44 HA -0.09 0.14 0.43 -0.75 4.49 4.20 3kmlJ1 SER 44 HB2 -0.08 0.06 0.08 -0.04 3.95 3.97 3kmlJ1 SER 44 HB3 -0.11 -0.05 0.11 -0.04 3.93 3.84 3kmlJ1 SER 45 H -0.14 0.08 0.02 -0.55 8.46 7.88 3kmlJ1 SER 45 HA -0.02 0.11 0.47 -0.75 4.49 4.30 3kmlJ1 SER 45 HB2 0.17 0.05 0.12 -0.04 3.95 4.25 3kmlJ1 SER 45 HB3 0.03 0.03 0.14 -0.04 3.93 4.09 3kmlJ1 PHE 46 H -0.22 0.57 -0.25 -0.55 8.34 7.89 3kmlJ1 PHE 46 HA -0.45 0.05 0.44 -0.75 4.62 3.90 3kmlJ1 PHE 46 HB2 -0.88 -0.03 -0.08 -0.04 3.15 2.11 3kmlJ1 PHE 46 HB3 -1.02 0.12 -0.03 -0.04 3.06 2.10 3kmlJ1 PHE 46 HD2 -0.20 0.02 -0.07 -0.04 7.28 6.98 3kmlJ1 PHE 46 HE2 -0.02 0.03 -0.08 -0.04 7.38 7.26 3kmlJ1 PHE 46 HZ -0.22 0.03 -0.17 -0.04 7.32 6.92 3kmlJ1 GLU 47 H -0.16 0.45 -0.10 -0.55 8.60 8.25 3kmlJ1 GLU 47 HA -0.54 0.01 0.50 -0.75 4.29 3.50 3kmlJ1 GLU 47 HB2 -0.05 0.09 0.17 -0.04 2.09 2.26 3kmlJ1 GLU 47 HB3 0.00 0.09 0.12 -0.04 1.99 2.17 3kmlJ1 GLU 47 HG2 0.39 -0.04 0.01 -0.04 2.34 2.66 3kmlJ1 GLU 47 HG3 0.28 0.02 0.11 -0.04 2.34 2.70 3kmlJ1 SER 48 H -0.17 0.29 -0.27 -0.55 8.46 7.77 3kmlJ1 SER 48 HA -0.10 0.08 0.47 -0.75 4.49 4.18 3kmlJ1 SER 48 HB2 -0.06 0.03 0.12 -0.04 3.95 4.00 3kmlJ1 SER 48 HB3 -0.07 -0.03 0.20 -0.04 3.93 3.99 3kmlJ1 SER 49 H -0.22 0.39 -0.15 -0.55 8.46 7.93 3kmlJ1 SER 49 HA -0.10 0.15 0.58 -0.75 4.49 4.37 3kmlJ1 SER 49 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 3kmlJ1 SER 49 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 3kmlJ1 SER 50 H -0.63 0.32 -0.16 -0.55 8.46 7.45 3kmlJ1 SER 50 HA -0.87 0.10 0.73 -0.75 4.49 3.69 3kmlJ1 SER 50 HB2 -1.78 -0.08 0.10 -0.04 3.95 2.16 3kmlJ1 SER 50 HB3 -1.93 0.09 0.15 -0.04 3.93 2.19 3kmlJ1 GLY 51 H -0.36 0.30 -0.29 -0.55 8.43 7.54 3kmlJ1 GLY 51 HA2 -0.15 0.11 0.25 -0.51 4.01 3.71 3kmlJ1 GLY 51 HA3 -0.16 0.06 0.52 -0.51 4.01 3.92 3kmlJ1 LEU 52 H -0.41 -0.01 -0.32 -0.55 8.37 7.08 3kmlJ1 LEU 52 HA -0.05 0.12 0.53 -0.75 4.35 4.20 3kmlJ1 LEU 52 HB2 -0.50 -0.02 0.02 -0.04 1.64 1.09 3kmlJ1 LEU 52 HB3 -0.13 -0.04 -0.11 -0.04 1.64 1.32 3kmlJ1 LEU 52 HG -0.42 0.01 -0.14 -0.04 1.64 1.05 3kmlJ1 LEU 52 HD13 -0.42 0.02 -0.13 -0.04 0.93 0.36 3kmlJ1 LEU 52 HD23 -0.14 0.00 -0.15 -0.04 0.89 0.56 3kmlJ1 VAL 53 H 0.13 0.18 0.27 -0.55 8.24 8.27 3kmlJ1 VAL 53 HA 0.15 0.18 0.95 -0.75 4.13 4.66 3kmlJ1 VAL 53 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 3kmlJ1 VAL 53 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 3kmlJ1 VAL 53 HG23 0.01 0.06 -0.11 -0.04 0.95 0.86 3kmlJ1 TRP 54 H 0.24 0.18 0.11 -0.55 7.97 7.95 3kmlJ1 TRP 54 HA -0.33 0.20 0.58 -0.75 4.62 4.32 3kmlJ1 TRP 54 HB2 -0.47 -0.03 -0.02 -0.04 3.23 2.68 3kmlJ1 TRP 54 HB3 -0.14 -0.01 0.11 -0.04 3.23 3.15 3kmlJ1 TRP 54 HD1 -0.10 -0.03 -0.23 -0.04 7.22 6.81 3kmlJ1 TRP 54 HE1 -0.08 0.06 -0.21 -0.04 10.20 9.93 3kmlJ1 TRP 54 HE3 -1.51 -0.02 -0.33 -0.04 7.59 5.69 3kmlJ1 TRP 54 HZ2 -0.07 0.10 -0.28 -0.04 7.44 7.15 3kmlJ1 TRP 54 HZ3 -0.14 0.08 -0.39 -0.04 7.13 6.64 3kmlJ1 TRP 54 HH2 -0.05 0.11 -0.47 -0.04 7.19 6.74 3kmlJ1 THR 55 H -0.60 0.58 0.35 -0.55 8.28 8.06 3kmlJ1 THR 55 HA -0.18 0.14 0.91 -0.75 4.39 4.51 3kmlJ1 THR 55 HB -0.18 -0.01 -0.01 -0.04 4.32 4.09 3kmlJ1 THR 55 HG23 -0.11 0.03 -0.08 -0.04 1.22 1.02 3kmlJ1 SER 56 H -0.12 0.16 0.06 -0.55 8.46 8.00 3kmlJ1 SER 56 HA -0.20 0.14 0.33 -0.75 4.49 4.00 3kmlJ1 SER 56 HB2 0.05 0.08 0.07 -0.04 3.95 4.11 3kmlJ1 SER 56 HB3 0.11 -0.02 0.03 -0.04 3.93 4.01 3kmlJ1 GLY 57 H -0.29 0.34 0.18 -0.55 8.43 8.11 3kmlJ1 GLY 57 HA2 -0.09 0.01 0.54 -0.51 4.01 3.96 3kmlJ1 GLY 57 HA3 -0.13 -0.03 0.28 -0.51 4.01 3.62 3kmlJ1 PRO 58 HA 0.00 0.26 0.58 -0.51 4.44 4.77 3kmlJ1 PRO 58 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.25 3kmlJ1 PRO 58 HB3 -0.01 0.05 0.15 -0.04 2.02 2.17 3kmlJ1 PRO 58 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 3kmlJ1 PRO 58 HG3 -0.02 0.01 0.08 -0.04 2.03 2.07 3kmlJ1 PRO 58 HD2 -0.04 0.02 0.24 -0.04 3.68 3.85 3kmlJ1 PRO 58 HD3 -0.03 0.18 0.21 -0.04 3.65 3.97 3kmlJ1 ALA 59 H 0.01 -0.02 0.12 -0.55 8.40 7.97 3kmlJ1 ALA 59 HA 0.01 0.07 0.46 -0.75 4.34 4.12 3kmlJ1 ALA 59 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3kmlJ1 GLY 60 H 0.03 0.03 0.15 -0.55 8.43 8.10 3kmlJ1 GLY 60 HA2 0.06 0.24 0.85 -0.51 4.01 4.66 3kmlJ1 GLY 60 HA3 0.04 -0.03 0.35 -0.51 4.01 3.87 3kmlJ1 GLU 61 H 0.04 -0.06 -0.22 -0.55 8.60 7.82 3kmlJ1 GLU 61 HA 0.13 0.17 0.82 -0.75 4.29 4.65 3kmlJ1 GLU 61 HB2 0.01 0.05 -0.08 -0.04 2.09 2.04 3kmlJ1 GLU 61 HB3 0.03 0.05 0.09 -0.04 1.99 2.12 3kmlJ1 GLU 61 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3kmlJ1 GLU 61 HG3 0.06 0.07 -0.01 -0.04 2.34 2.42 3kmlJ1 GLY 62 H 0.09 0.30 0.19 -0.55 8.43 8.47 3kmlJ1 GLY 62 HA2 -0.38 0.05 0.42 -0.51 4.01 3.60 3kmlJ1 GLY 62 HA3 -0.64 0.04 0.39 -0.51 4.01 3.29 3kmlJ1 SER 63 H -1.49 0.38 0.30 -0.55 8.46 7.10 3kmlJ1 SER 63 HA -0.37 0.20 0.63 -0.75 4.49 4.19 3kmlJ1 SER 63 HB2 -0.07 0.07 0.17 -0.04 3.95 4.08 3kmlJ1 SER 63 HB3 -0.16 0.07 -0.03 -0.04 3.93 3.76 3kmlJ1 TYR 64 H 0.24 0.47 0.30 -0.55 8.29 8.74 3kmlJ1 TYR 64 HA 0.08 0.22 0.68 -0.75 4.56 4.79 3kmlJ1 TYR 64 HB2 0.16 -0.01 0.04 -0.04 3.06 3.21 3kmlJ1 TYR 64 HB3 0.09 -0.04 -0.14 -0.04 2.98 2.85 3kmlJ1 TYR 64 HD2 0.28 0.04 -0.35 -0.04 7.15 7.08 3kmlJ1 TYR 64 HE2 0.19 0.07 -0.15 -0.04 6.85 6.92 3kmlJ1 SER 65 H 0.13 0.27 0.24 -0.55 8.46 8.55 3kmlJ1 SER 65 HA 0.01 0.15 0.91 -0.75 4.49 4.80 3kmlJ1 SER 65 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 3kmlJ1 SER 65 HB3 -0.00 -0.03 0.19 -0.04 3.93 4.05 3kmlJ1 ILE 66 H -0.01 0.19 0.07 -0.55 8.25 7.96 3kmlJ1 ILE 66 HA -0.10 0.04 0.52 -0.75 4.18 3.88 3kmlJ1 ILE 66 HB -0.06 0.01 0.09 -0.04 1.89 1.89 3kmlJ1 ILE 66 HG12 -0.44 0.00 -0.12 -0.04 1.49 0.89 3kmlJ1 ILE 66 HG13 -0.10 -0.03 -0.20 -0.04 1.21 0.83 3kmlJ1 ILE 66 HG23 -0.27 0.02 -0.30 -0.04 0.93 0.34 3kmlJ1 ILE 66 HD13 -0.22 0.01 -0.05 -0.04 0.88 0.58 3kmlJ1 THR 67 H -0.08 0.10 0.23 -0.55 8.28 7.98 3kmlJ1 THR 67 HA -0.02 0.18 0.73 -0.75 4.39 4.52 3kmlJ1 THR 67 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 3kmlJ1 THR 67 HG23 -0.03 0.05 -0.03 -0.04 1.22 1.17 3kmlJ1 THR 68 H -0.07 0.11 0.18 -0.55 8.28 7.95 3kmlJ1 THR 68 HA 0.01 0.27 0.60 -0.75 4.39 4.51 3kmlJ1 THR 68 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 3kmlJ1 THR 68 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 3kmlJ1 PRO 69 HA 0.19 0.12 0.41 -0.51 4.44 4.64 3kmlJ1 PRO 69 HB2 0.20 0.05 -0.01 -0.04 2.28 2.48 3kmlJ1 PRO 69 HB3 0.24 0.07 0.07 -0.04 2.02 2.37 3kmlJ1 PRO 69 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 3kmlJ1 PRO 69 HG3 0.08 0.09 0.06 -0.04 2.03 2.22 3kmlJ1 PRO 69 HD2 0.04 0.13 0.24 -0.04 3.68 4.05 3kmlJ1 PRO 69 HD3 0.07 0.21 0.10 -0.04 3.65 3.99 3kmlJ1 SER 70 H 0.05 0.14 -0.24 -0.55 8.46 7.86 3kmlJ1 SER 70 HA 0.06 0.10 0.40 -0.75 4.49 4.30 3kmlJ1 SER 70 HB2 0.03 0.04 0.09 -0.04 3.95 4.08 3kmlJ1 SER 70 HB3 0.03 -0.00 0.09 -0.04 3.93 4.01 3kmlJ1 GLN 71 H -0.03 0.28 -0.46 -0.55 8.47 7.71 3kmlJ1 GLN 71 HA 0.30 0.09 0.40 -0.75 4.36 4.39 3kmlJ1 GLN 71 HB2 -0.23 0.06 0.00 -0.04 2.15 1.94 3kmlJ1 GLN 71 HB3 -0.11 -0.02 0.05 -0.04 2.02 1.90 3kmlJ1 GLN 71 HG2 -0.10 0.25 0.06 -0.04 2.40 2.57 3kmlJ1 GLN 71 HG3 -0.05 -0.12 0.04 -0.04 2.39 2.23 3kmlJ1 GLN 71 HE21 -0.11 0.07 -0.15 -0.04 6.97 6.74 3kmlJ1 GLN 71 HE22 -0.16 0.50 0.07 -0.04 7.69 8.06 3kmlJ1 PHE 72 H 0.12 0.51 -0.43 -0.55 8.34 7.98 3kmlJ1 PHE 72 HA 0.11 0.05 0.34 -0.75 4.62 4.36 3kmlJ1 PHE 72 HB2 0.03 0.16 0.09 -0.04 3.15 3.38 3kmlJ1 PHE 72 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.05 3kmlJ1 PHE 72 HD2 0.05 0.13 0.09 -0.04 7.28 7.51 3kmlJ1 PHE 72 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 3kmlJ1 PHE 72 HZ 0.04 0.01 -0.04 -0.04 7.32 7.28 3kmlJ1 VAL 73 H 0.12 0.32 -0.31 -0.55 8.24 7.82 3kmlJ1 VAL 73 HA -0.01 0.07 0.43 -0.75 4.13 3.87 3kmlJ1 VAL 73 HB -0.19 0.05 0.08 -0.04 2.12 2.02 3kmlJ1 VAL 73 HG13 -0.40 -0.00 -0.13 -0.04 0.97 0.39 3kmlJ1 VAL 73 HG23 -0.15 0.01 0.05 -0.04 0.95 0.82 3kmlJ1 PHE 74 H 0.23 0.19 -0.20 -0.55 8.34 8.01 3kmlJ1 PHE 74 HA 0.38 -0.01 0.33 -0.75 4.62 4.56 3kmlJ1 PHE 74 HB2 0.09 0.21 0.06 -0.04 3.15 3.47 3kmlJ1 PHE 74 HB3 0.50 -0.03 -0.02 -0.04 3.06 3.47 3kmlJ1 PHE 74 HD2 -0.02 -0.01 0.05 -0.04 7.28 7.26 3kmlJ1 PHE 74 HE2 -0.40 -0.01 -0.03 -0.04 7.38 6.91 3kmlJ1 PHE 74 HZ -0.15 0.04 -0.07 -0.04 7.32 7.09 3kmlJ1 LEU 75 H 0.32 0.20 -0.77 -0.55 8.37 7.56 3kmlJ1 LEU 75 HA 0.40 0.29 0.72 -0.75 4.35 5.01 3kmlJ1 LEU 75 HB2 0.28 0.03 0.02 -0.04 1.64 1.93 3kmlJ1 LEU 75 HB3 0.25 -0.11 0.13 -0.04 1.64 1.87 3kmlJ1 LEU 75 HG 0.21 0.05 -0.22 -0.04 1.64 1.64 3kmlJ1 LEU 75 HD13 0.10 -0.06 -0.15 -0.04 0.93 0.77 3kmlJ1 LEU 75 HD23 0.19 -0.02 -0.45 -0.04 0.89 0.57 3kmlJ1 SER 76 H 0.23 0.39 -0.31 -0.55 8.46 8.22 3kmlJ1 SER 76 HA 0.15 0.09 0.60 -0.75 4.49 4.57 3kmlJ1 SER 76 HB2 0.07 -0.14 0.13 -0.04 3.95 3.97 3kmlJ1 SER 76 HB3 0.08 0.03 0.12 -0.04 3.93 4.11 3kmlJ1 SER 77 H 0.09 0.13 0.03 -0.55 8.46 8.17 3kmlJ1 SER 77 HA 0.18 0.09 0.47 -0.75 4.49 4.48 3kmlJ1 SER 77 HB2 0.11 -0.02 0.10 -0.04 3.95 4.10 3kmlJ1 SER 77 HB3 0.10 -0.02 0.18 -0.04 3.93 4.15 3kmlJ1 ALA 78 H -0.01 0.41 -0.31 -0.55 8.40 7.94 3kmlJ1 ALA 78 HA -0.13 0.27 0.88 -0.75 4.34 4.61 3kmlJ1 ALA 78 HB3 -0.45 -0.04 -0.00 -0.04 1.41 0.87 3kmlJ1 TRP 79 H 0.31 0.52 -0.00 -0.55 7.97 8.25 3kmlJ1 TRP 79 HA 0.40 0.45 1.23 -0.75 4.62 5.94 3kmlJ1 TRP 79 HB2 0.09 0.08 0.21 -0.04 3.23 3.56 3kmlJ1 TRP 79 HB3 0.14 -0.08 0.03 -0.04 3.23 3.28 3kmlJ1 TRP 79 HD1 0.10 -0.16 0.26 -0.04 7.22 7.38 3kmlJ1 TRP 79 HE1 0.21 0.54 0.18 -0.04 10.20 11.08 3kmlJ1 TRP 79 HE3 0.42 -0.00 -0.44 -0.04 7.59 7.53 3kmlJ1 TRP 79 HZ2 0.54 0.05 0.04 -0.04 7.44 8.02 3kmlJ1 TRP 79 HZ3 0.69 -0.00 -0.16 -0.04 7.13 7.61 3kmlJ1 TRP 79 HH2 -0.22 -0.04 -0.06 -0.04 7.19 6.84 3kmlJ1 ALA 80 H 0.51 0.36 0.37 -0.55 8.40 9.09 3kmlJ1 ALA 80 HA 0.07 0.26 0.99 -0.75 4.34 4.91 3kmlJ1 ALA 80 HB3 -0.34 0.00 -0.15 -0.04 1.41 0.89 3kmlJ1 ASP 81 H -0.00 0.22 0.17 -0.55 8.40 8.24 3kmlJ1 ASP 81 HA 0.08 0.22 0.62 -0.75 4.63 4.80 3kmlJ1 ASP 81 HB2 0.01 0.13 0.19 -0.04 2.71 2.99 3kmlJ1 ASP 81 HB3 -0.02 -0.06 0.23 -0.04 2.70 2.80 3kmlJ1 PRO 82 HA 0.06 0.11 0.21 -0.51 4.44 4.32 3kmlJ1 PRO 82 HB2 0.03 0.02 -0.03 -0.04 2.28 2.26 3kmlJ1 PRO 82 HB3 0.07 0.12 0.04 -0.04 2.02 2.22 3kmlJ1 PRO 82 HG2 0.13 0.01 -0.01 -0.04 2.03 2.12 3kmlJ1 PRO 82 HG3 0.20 0.06 -0.11 -0.04 2.03 2.13 3kmlJ1 PRO 82 HD2 0.08 0.02 0.19 -0.04 3.68 3.93 3kmlJ1 PRO 82 HD3 0.14 0.31 0.26 -0.04 3.65 4.32 3kmlJ1 ILE 83 H 0.01 0.08 -0.26 -0.55 8.25 7.54 3kmlJ1 ILE 83 HA -0.01 0.17 0.59 -0.75 4.18 4.17 3kmlJ1 ILE 83 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 3kmlJ1 ILE 83 HG12 -0.01 0.05 0.00 -0.04 1.49 1.49 3kmlJ1 ILE 83 HG13 -0.01 -0.02 -0.04 -0.04 1.21 1.10 3kmlJ1 ILE 83 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.71 3kmlJ1 ILE 83 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 3kmlJ1 GLU 84 H -0.03 0.06 -0.06 -0.55 8.60 8.02 3kmlJ1 GLU 84 HA -0.06 0.05 0.37 -0.75 4.29 3.90 3kmlJ1 GLU 84 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 3kmlJ1 GLU 84 HB3 -0.07 0.03 0.16 -0.04 1.99 2.06 3kmlJ1 GLU 84 HG2 -0.16 0.05 -0.24 -0.04 2.34 1.95 3kmlJ1 GLU 84 HG3 -0.10 -0.02 0.05 -0.04 2.34 2.23 3kmlJ1 LEU 85 H -0.07 0.47 -0.42 -0.55 8.37 7.80 3kmlJ1 LEU 85 HA -0.23 0.08 0.36 -0.75 4.35 3.80 3kmlJ1 LEU 85 HB2 -0.20 0.00 -0.09 -0.04 1.64 1.30 3kmlJ1 LEU 85 HB3 -0.05 0.06 -0.02 -0.04 1.64 1.59 3kmlJ1 LEU 85 HG 0.00 -0.03 -0.33 -0.04 1.64 1.24 3kmlJ1 LEU 85 HD13 -0.38 0.00 -0.06 -0.04 0.93 0.45 3kmlJ1 LEU 85 HD23 0.06 0.01 -0.13 -0.04 0.89 0.79 3kmlJ1 ILE 86 H -0.02 0.46 -0.08 -0.55 8.25 8.06 3kmlJ1 ILE 86 HA 0.04 0.03 0.40 -0.75 4.18 3.89 3kmlJ1 ILE 86 HB 0.02 0.09 0.14 -0.04 1.89 2.10 3kmlJ1 ILE 86 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 3kmlJ1 ILE 86 HG13 0.02 -0.05 -0.04 -0.04 1.21 1.10 3kmlJ1 ILE 86 HG23 -0.00 0.00 0.08 -0.04 0.93 0.97 3kmlJ1 ILE 86 HD13 0.05 -0.01 0.04 -0.04 0.88 0.91 3kmlJ1 ASN 87 H -0.04 0.46 -0.47 -0.55 8.53 7.94 3kmlJ1 ASN 87 HA -0.01 0.02 0.56 -0.75 4.76 4.58 3kmlJ1 ASN 87 HB2 -0.05 0.16 0.10 -0.04 2.88 3.05 3kmlJ1 ASN 87 HB3 -0.04 -0.05 -0.03 -0.04 2.79 2.63 3kmlJ1 ASN 87 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.85 3kmlJ1 ASN 87 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.57 3kmlJ1 LEU 88 H -0.11 0.43 -0.13 -0.55 8.37 8.02 3kmlJ1 LEU 88 HA -0.11 0.00 0.46 -0.75 4.35 3.95 3kmlJ1 LEU 88 HB2 -0.37 0.23 0.16 -0.04 1.64 1.62 3kmlJ1 LEU 88 HB3 -0.64 -0.04 -0.05 -0.04 1.64 0.87 3kmlJ1 LEU 88 HG -0.29 0.16 0.09 -0.04 1.64 1.57 3kmlJ1 LEU 88 HD13 -0.65 -0.02 -0.09 -0.04 0.93 0.13 3kmlJ1 LEU 88 HD23 -0.19 -0.03 -0.00 -0.04 0.89 0.62 3kmlJ1 CYS 89 H 0.05 0.36 -0.31 -0.55 8.50 8.05 3kmlJ1 CYS 89 HA 0.32 0.03 0.39 -0.75 4.58 4.56 3kmlJ1 CYS 89 HB2 0.10 0.17 0.13 -0.04 2.97 3.33 3kmlJ1 CYS 89 HB3 0.13 -0.02 0.00 -0.04 2.97 3.04 3kmlJ1 THR 90 H 0.04 0.36 -0.22 -0.55 8.28 7.91 3kmlJ1 THR 90 HA 0.05 0.02 0.38 -0.75 4.39 4.08 3kmlJ1 THR 90 HB 0.01 0.10 0.20 -0.04 4.32 4.59 3kmlJ1 THR 90 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 3kmlJ1 ASN 91 H 0.02 0.57 -0.12 -0.55 8.53 8.45 3kmlJ1 ASN 91 HA 0.01 0.06 0.43 -0.75 4.76 4.51 3kmlJ1 ASN 91 HB2 -0.00 0.08 0.05 -0.04 2.88 2.97 3kmlJ1 ASN 91 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.72 3kmlJ1 ASN 91 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.86 3kmlJ1 ASN 91 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.61 3kmlJ1 ALA 92 H 0.12 0.42 -0.37 -0.55 8.40 8.03 3kmlJ1 ALA 92 HA 0.19 -0.02 0.33 -0.75 4.34 4.09 3kmlJ1 ALA 92 HB3 0.40 0.04 0.07 -0.04 1.41 1.87 3kmlJ1 LEU 93 H 0.12 0.43 -0.19 -0.55 8.37 8.19 3kmlJ1 LEU 93 HA 0.15 -0.00 0.31 -0.75 4.35 4.05 3kmlJ1 LEU 93 HB2 0.06 0.17 0.07 -0.04 1.64 1.90 3kmlJ1 LEU 93 HB3 0.05 -0.06 0.08 -0.04 1.64 1.67 3kmlJ1 LEU 93 HG 0.12 0.12 0.06 -0.04 1.64 1.89 3kmlJ1 LEU 93 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 3kmlJ1 LEU 93 HD23 0.12 -0.02 0.02 -0.04 0.89 0.97 3kmlJ1 GLY 94 H 0.00 0.29 -0.97 -0.55 8.43 7.20 3kmlJ1 GLY 94 HA2 -0.04 0.08 0.66 -0.51 4.01 4.19 3kmlJ1 GLY 94 HA3 -0.03 -0.03 0.31 -0.51 4.01 3.75 3kmlJ1 ASN 95 H -0.26 0.30 -0.43 -0.55 8.53 7.60 3kmlJ1 ASN 95 HA -0.20 0.14 0.93 -0.75 4.76 4.87 3kmlJ1 ASN 95 HB2 -0.77 0.35 0.07 -0.04 2.88 2.48 3kmlJ1 ASN 95 HB3 -0.78 -0.15 -0.14 -0.04 2.79 1.69 3kmlJ1 ASN 95 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.83 3kmlJ1 ASN 95 HD22 -0.01 0.12 0.05 -0.04 7.74 7.86 3kmlJ1 GLN 96 H -0.19 0.16 0.10 -0.55 8.47 7.99 3kmlJ1 GLN 96 HA -0.11 0.19 0.83 -0.75 4.36 4.52 3kmlJ1 GLN 96 HB2 -0.05 -0.02 0.26 -0.04 2.15 2.30 3kmlJ1 GLN 96 HB3 -0.02 -0.09 0.15 -0.04 2.02 2.02 3kmlJ1 GLN 96 HG2 -0.07 0.06 -0.05 -0.04 2.40 2.30 3kmlJ1 GLN 96 HG3 -0.03 0.01 0.05 -0.04 2.39 2.37 3kmlJ1 GLN 96 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 3kmlJ1 GLN 96 HE22 -0.04 0.04 -0.07 -0.04 7.69 7.58 3kmlJ1 PHE 97 H -0.07 0.38 0.03 -0.55 8.34 8.13 3kmlJ1 PHE 97 HA 0.07 0.12 0.57 -0.75 4.62 4.61 3kmlJ1 PHE 97 HB2 0.05 0.02 0.06 -0.04 3.15 3.24 3kmlJ1 PHE 97 HB3 0.08 0.03 0.12 -0.04 3.06 3.25 3kmlJ1 PHE 97 HD2 0.09 -0.02 -0.12 -0.04 7.28 7.18 3kmlJ1 PHE 97 HE2 0.11 0.00 -0.23 -0.04 7.38 7.22 3kmlJ1 PHE 97 HZ 0.23 -0.01 -0.09 -0.04 7.32 7.41 3kmlJ1 GLN 98 H 0.07 -0.03 -0.47 -0.55 8.47 7.50 3kmlJ1 GLN 98 HA 0.08 0.24 0.74 -0.75 4.36 4.66 3kmlJ1 GLN 98 HB2 0.03 -0.06 0.03 -0.04 2.15 2.12 3kmlJ1 GLN 98 HB3 0.04 -0.00 0.04 -0.04 2.02 2.05 3kmlJ1 GLN 98 HG2 0.05 -0.07 0.01 -0.04 2.40 2.36 3kmlJ1 GLN 98 HG3 0.03 -0.00 0.04 -0.04 2.39 2.41 3kmlJ1 GLN 98 HE21 0.03 -0.10 0.20 -0.04 6.97 7.06 3kmlJ1 GLN 98 HE22 0.04 -0.03 0.04 -0.04 7.69 7.69 3kmlJ1 THR 99 H 0.07 0.27 -0.14 -0.55 8.28 7.94 3kmlJ1 THR 99 HA 0.04 0.14 0.64 -0.75 4.39 4.46 3kmlJ1 THR 99 HB 0.03 -0.09 0.14 -0.04 4.32 4.36 3kmlJ1 THR 99 HG23 0.01 0.00 0.03 -0.04 1.22 1.23 3kmlJ1 GLN 100 H 0.04 0.10 0.18 -0.55 8.47 8.25 3kmlJ1 GLN 100 HA 0.07 0.25 0.49 -0.75 4.36 4.41 3kmlJ1 GLN 100 HB2 0.03 0.06 0.14 -0.04 2.15 2.34 3kmlJ1 GLN 100 HB3 0.03 -0.12 0.21 -0.04 2.02 2.10 3kmlJ1 GLN 100 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 3kmlJ1 GLN 100 HG3 0.03 -0.05 -0.24 -0.04 2.39 2.08 3kmlJ1 GLN 100 HE21 0.03 0.15 0.03 -0.04 6.97 7.14 3kmlJ1 GLN 100 HE22 0.02 -0.07 -0.02 -0.04 7.69 7.58 3kmlJ1 GLN 101 H 0.03 0.09 0.08 -0.55 8.47 8.13 3kmlJ1 GLN 101 HA 0.02 0.09 0.30 -0.75 4.36 4.02 3kmlJ1 GLN 101 HB2 0.01 0.02 0.13 -0.04 2.15 2.28 3kmlJ1 GLN 101 HB3 0.02 -0.02 0.05 -0.04 2.02 2.02 3kmlJ1 GLN 101 HG2 0.01 0.01 -0.14 -0.04 2.40 2.24 3kmlJ1 GLN 101 HG3 0.01 0.03 0.05 -0.04 2.39 2.43 3kmlJ1 GLN 101 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 3kmlJ1 GLN 101 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3kmlJ1 ALA 102 H 0.07 0.05 -0.51 -0.55 8.40 7.46 3kmlJ1 ALA 102 HA 0.07 0.03 0.48 -0.75 4.34 4.17 3kmlJ1 ALA 102 HB3 0.12 0.03 -0.02 -0.04 1.41 1.50 3kmlJ1 ARG 103 H 0.21 0.35 -0.04 -0.55 8.46 8.43 3kmlJ1 ARG 103 HA 0.09 -0.03 0.31 -0.75 4.34 3.95 3kmlJ1 ARG 103 HB2 0.11 0.08 0.20 -0.04 1.90 2.25 3kmlJ1 ARG 103 HB3 0.16 0.12 0.16 -0.04 1.80 2.20 3kmlJ1 ARG 103 HG2 0.22 -0.13 0.07 -0.04 1.67 1.79 3kmlJ1 ARG 103 HG3 0.23 0.22 0.13 -0.04 1.67 2.20 3kmlJ1 ARG 103 HD2 0.09 0.00 0.03 -0.04 3.22 3.30 3kmlJ1 ARG 103 HD3 0.10 0.06 -0.01 -0.04 3.22 3.33 3kmlJ1 THR 104 H 0.02 0.34 -0.43 -0.55 8.28 7.66 3kmlJ1 THR 104 HA -0.05 0.14 0.51 -0.75 4.39 4.24 3kmlJ1 THR 104 HB 0.01 -0.04 -0.01 -0.04 4.32 4.24 3kmlJ1 THR 104 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 3kmlJ1 VAL 105 H -0.02 0.52 -0.03 -0.55 8.24 8.16 3kmlJ1 VAL 105 HA -0.04 0.09 0.60 -0.75 4.13 4.02 3kmlJ1 VAL 105 HB -0.00 0.09 0.25 -0.04 2.12 2.42 3kmlJ1 VAL 105 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 3kmlJ1 VAL 105 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.94 3kmlJ1 VAL 106 H -0.04 0.57 0.14 -0.55 8.24 8.36 3kmlJ1 VAL 106 HA -0.03 0.03 0.39 -0.75 4.13 3.77 3kmlJ1 VAL 106 HB 0.24 -0.00 0.02 -0.04 2.12 2.34 3kmlJ1 VAL 106 HG13 0.22 0.04 0.05 -0.04 0.97 1.24 3kmlJ1 VAL 106 HG23 -0.31 0.04 -0.18 -0.04 0.95 0.46 3kmlJ1 GLN 107 H -0.56 0.28 -0.43 -0.55 8.47 7.22 3kmlJ1 GLN 107 HA -0.49 0.04 0.42 -0.75 4.36 3.57 3kmlJ1 GLN 107 HB2 -0.92 0.17 0.17 -0.04 2.15 1.53 3kmlJ1 GLN 107 HB3 -0.25 0.04 0.07 -0.04 2.02 1.85 3kmlJ1 GLN 107 HG2 0.05 -0.08 -0.14 -0.04 2.40 2.18 3kmlJ1 GLN 107 HG3 0.26 0.05 0.09 -0.04 2.39 2.75 3kmlJ1 GLN 107 HE21 0.07 -0.09 -0.07 -0.04 6.97 6.83 3kmlJ1 GLN 107 HE22 0.15 0.36 0.05 -0.04 7.69 8.21 3kmlJ1 ARG 108 H -0.11 0.33 -0.35 -0.55 8.46 7.77 3kmlJ1 ARG 108 HA 0.01 0.04 0.44 -0.75 4.34 4.07 3kmlJ1 ARG 108 HB2 -0.03 0.09 0.18 -0.04 1.90 2.10 3kmlJ1 ARG 108 HB3 -0.04 0.18 0.18 -0.04 1.80 2.08 3kmlJ1 ARG 108 HG2 -0.02 -0.05 -0.10 -0.04 1.67 1.46 3kmlJ1 ARG 108 HG3 0.00 -0.03 0.08 -0.04 1.67 1.69 3kmlJ1 ARG 108 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3kmlJ1 ARG 108 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.14 3kmlJ1 GLN 109 H -0.06 0.33 -0.40 -0.55 8.47 7.80 3kmlJ1 GLN 109 HA -0.11 0.02 0.50 -0.75 4.36 4.02 3kmlJ1 GLN 109 HB2 -0.14 0.19 0.18 -0.04 2.15 2.34 3kmlJ1 GLN 109 HB3 -0.26 -0.06 0.03 -0.04 2.02 1.69 3kmlJ1 GLN 109 HG2 -0.10 -0.04 0.00 -0.04 2.40 2.22 3kmlJ1 GLN 109 HG3 -0.07 0.18 -0.00 -0.04 2.39 2.45 3kmlJ1 GLN 109 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.81 3kmlJ1 GLN 109 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.53 3kmlJ1 PHE 110 H 0.14 0.48 -0.22 -0.55 8.34 8.18 3kmlJ1 PHE 110 HA -0.07 0.04 0.62 -0.75 4.62 4.45 3kmlJ1 PHE 110 HB2 0.12 0.12 0.12 -0.04 3.15 3.48 3kmlJ1 PHE 110 HB3 0.20 -0.01 0.14 -0.04 3.06 3.34 3kmlJ1 PHE 110 HD2 0.09 0.10 -0.03 -0.04 7.28 7.40 3kmlJ1 PHE 110 HE2 0.10 -0.02 -0.10 -0.04 7.38 7.33 3kmlJ1 PHE 110 HZ 0.07 -0.05 -0.20 -0.04 7.32 7.10 3kmlJ1 SER 111 H 0.09 0.15 -0.65 -0.55 8.46 7.51 3kmlJ1 SER 111 HA 0.36 0.17 0.91 -0.75 4.49 5.18 3kmlJ1 SER 111 HB2 0.14 0.01 0.02 -0.04 3.95 4.08 3kmlJ1 SER 111 HB3 0.09 0.06 0.15 -0.04 3.93 4.19 3kmlJ1 GLU 112 H 0.01 0.33 0.08 -0.55 8.60 8.48 3kmlJ1 GLU 112 HA 0.07 0.19 0.63 -0.75 4.29 4.43 3kmlJ1 GLU 112 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 3kmlJ1 GLU 112 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.96 3kmlJ1 GLU 112 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 3kmlJ1 GLU 112 HG3 0.02 0.04 0.03 -0.04 2.34 2.40 3kmlJ1 VAL 113 H -0.22 0.19 -0.23 -0.55 8.24 7.44 3kmlJ1 VAL 113 HA -0.22 -0.01 0.32 -0.75 4.13 3.47 3kmlJ1 VAL 113 HB -0.47 0.32 0.16 -0.04 2.12 2.08 3kmlJ1 VAL 113 HG13 -1.45 -0.02 -0.29 -0.04 0.97 -0.82 3kmlJ1 VAL 113 HG23 -0.39 -0.06 -0.03 -0.04 0.95 0.44 3kmlJ1 TRP 114 H -0.19 0.14 -0.61 -0.55 7.97 6.77 3kmlJ1 TRP 114 HA 0.04 0.04 0.21 -0.75 4.62 4.15 3kmlJ1 TRP 114 HB2 -0.03 0.14 0.07 -0.04 3.23 3.36 3kmlJ1 TRP 114 HB3 -0.06 -0.12 -0.19 -0.04 3.23 2.81 3kmlJ1 TRP 114 HD1 -0.02 0.24 -0.08 -0.04 7.22 7.32 3kmlJ1 TRP 114 HE1 0.04 0.39 0.07 -0.04 10.20 10.65 3kmlJ1 TRP 114 HE3 -0.02 0.06 -0.33 -0.04 7.59 7.26 3kmlJ1 TRP 114 HZ2 0.06 0.02 -0.03 -0.04 7.44 7.45 3kmlJ1 TRP 114 HZ3 0.04 -0.02 -0.32 -0.04 7.13 6.79 3kmlJ1 TRP 114 HH2 0.03 -0.03 -0.14 -0.04 7.19 7.00 3kmlJ1 LYS 115 H 0.20 0.62 0.32 -0.55 8.42 9.00 3kmlJ1 LYS 115 HA 0.15 0.18 0.80 -0.75 4.32 4.69 3kmlJ1 LYS 115 HB2 0.09 -0.06 -0.01 -0.04 1.87 1.86 3kmlJ1 LYS 115 HB3 0.08 -0.02 0.12 -0.04 1.79 1.93 3kmlJ1 LYS 115 HG2 0.05 0.16 -0.25 -0.04 1.46 1.38 3kmlJ1 LYS 115 HG3 0.03 0.15 -0.17 -0.04 1.46 1.43 3kmlJ1 LYS 115 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 3kmlJ1 LYS 115 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.62 3kmlJ1 LYS 115 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.94 3kmlJ1 LYS 115 HE3 -0.02 -0.10 0.00 -0.04 2.99 2.83 3kmlJ1 PRO 116 HA 0.43 0.02 0.82 -0.51 4.44 5.20 3kmlJ1 PRO 116 HB2 0.17 0.08 -0.13 -0.04 2.28 2.36 3kmlJ1 PRO 116 HB3 0.20 0.10 -0.32 -0.04 2.02 1.96 3kmlJ1 PRO 116 HG2 0.10 0.01 0.12 -0.04 2.03 2.22 3kmlJ1 PRO 116 HG3 0.11 0.00 0.03 -0.04 2.03 2.13 3kmlJ1 PRO 116 HD2 0.10 0.11 0.24 -0.04 3.68 4.09 3kmlJ1 PRO 116 HD3 0.13 0.12 0.15 -0.04 3.65 4.01 3kmlJ1 SER 117 H 0.42 0.11 0.23 -0.55 8.46 8.68 3kmlJ1 SER 117 HA -0.10 0.15 0.80 -0.75 4.49 4.59 3kmlJ1 SER 117 HB2 -0.18 -0.01 -0.02 -0.04 3.95 3.70 3kmlJ1 SER 117 HB3 -0.77 0.00 0.09 -0.04 3.93 3.21 3kmlJ1 PRO 118 HA -0.15 0.27 0.74 -0.51 4.44 4.79 3kmlJ1 PRO 118 HB2 0.08 0.13 0.06 -0.04 2.28 2.51 3kmlJ1 PRO 118 HB3 -0.38 -0.06 -0.00 -0.04 2.02 1.54 3kmlJ1 PRO 118 HG2 -1.26 0.05 0.02 -0.04 2.03 0.80 3kmlJ1 PRO 118 HG3 -1.28 -0.02 -0.10 -0.04 2.03 0.59 3kmlJ1 PRO 118 HD2 -0.60 0.09 0.25 -0.04 3.68 3.38 3kmlJ1 PRO 118 HD3 -1.01 0.08 0.02 -0.04 3.65 2.70 3kmlJ1 GLN 119 H 0.14 0.67 0.24 -0.55 8.47 8.97 3kmlJ1 GLN 119 HA 0.20 0.27 0.84 -0.75 4.36 4.90 3kmlJ1 GLN 119 HB2 0.14 -0.01 -0.03 -0.04 2.15 2.20 3kmlJ1 GLN 119 HB3 0.15 -0.14 0.06 -0.04 2.02 2.05 3kmlJ1 GLN 119 HG2 0.13 0.13 -0.09 -0.04 2.40 2.52 3kmlJ1 GLN 119 HG3 0.10 0.04 -0.63 -0.04 2.39 1.85 3kmlJ1 GLN 119 HE21 0.07 -0.04 -0.05 -0.04 6.97 6.90 3kmlJ1 GLN 119 HE22 0.09 0.06 -0.09 -0.04 7.69 7.72 3kmlJ1 VAL 120 H 0.22 0.22 0.13 -0.55 8.24 8.26 3kmlJ1 VAL 120 HA 0.36 0.04 0.36 -0.75 4.13 4.14 3kmlJ1 VAL 120 HB 0.18 -0.01 0.13 -0.04 2.12 2.38 3kmlJ1 VAL 120 HG13 0.13 0.03 -0.04 -0.04 0.97 1.05 3kmlJ1 VAL 120 HG23 0.21 0.01 0.04 -0.04 0.95 1.17 3kmlJ1 THR 121 H 0.20 0.06 -0.27 -0.55 8.28 7.73 3kmlJ1 THR 121 HA 0.21 0.34 1.04 -0.75 4.39 5.23 3kmlJ1 THR 121 HB 0.12 0.02 0.26 -0.04 4.32 4.67 3kmlJ1 THR 121 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 3kmlJ1 VAL 122 H 0.34 0.48 -0.52 -0.55 8.24 7.99 3kmlJ1 VAL 122 HA 0.12 0.14 0.72 -0.75 4.13 4.36 3kmlJ1 VAL 122 HB 0.09 -0.12 0.08 -0.04 2.12 2.12 3kmlJ1 VAL 122 HG13 -0.03 0.05 -0.10 -0.04 0.97 0.85 3kmlJ1 VAL 122 HG23 0.09 -0.02 -0.26 -0.04 0.95 0.71 3kmlJ1 ARG 123 H -0.41 0.12 -0.05 -0.55 8.46 7.57 3kmlJ1 ARG 123 HA -0.19 -0.01 0.18 -0.75 4.34 3.56 3kmlJ1 ARG 123 HB2 -3.24 -0.03 -0.04 -0.04 1.90 -1.45 3kmlJ1 ARG 123 HB3 -0.93 0.03 -0.03 -0.04 1.80 0.83 3kmlJ1 ARG 123 HG2 -0.44 0.17 -0.10 -0.04 1.67 1.26 3kmlJ1 ARG 123 HG3 -1.01 -0.08 -0.03 -0.04 1.67 0.50 3kmlJ1 ARG 123 HD2 -2.42 -0.02 -0.10 -0.04 3.22 0.64 3kmlJ1 ARG 123 HD3 -0.74 0.03 -0.09 -0.04 3.22 2.38 3kmlJ1 PHE 124 H 0.22 0.01 0.10 -0.55 8.34 8.12 3kmlJ1 PHE 124 HA -0.43 0.10 0.30 -0.75 4.62 3.83 3kmlJ1 PHE 124 HB2 -0.66 -0.03 0.07 -0.04 3.15 2.49 3kmlJ1 PHE 124 HB3 -0.22 -0.04 0.02 -0.04 3.06 2.77 3kmlJ1 PHE 124 HD2 -1.39 0.19 -0.23 -0.04 7.28 5.82 3kmlJ1 PHE 124 HE2 -0.91 0.06 -0.14 -0.04 7.38 6.35 3kmlJ1 PHE 124 HZ -0.36 0.13 -0.21 -0.04 7.32 6.83 3kmlJ1 PRO 125 HA -0.19 0.07 0.35 -0.51 4.44 4.16 3kmlJ1 PRO 125 HB2 -0.16 -0.16 -0.06 -0.04 2.28 1.85 3kmlJ1 PRO 125 HB3 -0.25 0.06 0.10 -0.04 2.02 1.88 3kmlJ1 PRO 125 HG2 -0.93 0.03 -0.10 -0.04 2.03 0.98 3kmlJ1 PRO 125 HG3 -0.69 0.06 -0.05 -0.04 2.03 1.30 3kmlJ1 PRO 125 HD2 -2.29 0.01 0.06 -0.04 3.68 1.42 3kmlJ1 PRO 125 HD3 -0.73 0.28 0.04 -0.04 3.65 3.20 3kmlJ1 ASP 126 H -0.09 0.09 0.17 -0.55 8.40 8.03 3kmlJ1 ASP 126 HA -0.06 0.13 0.33 -0.75 4.63 4.28 3kmlJ1 ASP 126 HB2 -0.07 0.06 0.14 -0.04 2.71 2.80 3kmlJ1 ASP 126 HB3 -0.04 -0.10 0.20 -0.04 2.70 2.71 3kmlJ1 SER 127 H -0.01 -0.07 0.07 -0.55 8.46 7.90 3kmlJ1 SER 127 HA -0.00 0.24 0.99 -0.75 4.49 4.96 3kmlJ1 SER 127 HB2 0.05 0.02 0.03 -0.04 3.95 4.00 3kmlJ1 SER 127 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 3kmlJ1 ASP 128 H 0.01 -0.12 0.02 -0.55 8.40 7.76 3kmlJ1 ASP 128 HA 0.17 0.06 0.42 -0.75 4.63 4.52 3kmlJ1 ASP 128 HB2 -0.03 0.01 0.00 -0.04 2.71 2.65 3kmlJ1 ASP 128 HB3 0.06 0.10 0.16 -0.04 2.70 2.98 3kmlJ1 PHE 129 H 0.36 0.06 0.22 -0.55 8.34 8.43 3kmlJ1 PHE 129 HA 0.18 0.34 0.97 -0.75 4.62 5.35 3kmlJ1 PHE 129 HB2 0.07 -0.08 0.09 -0.04 3.15 3.20 3kmlJ1 PHE 129 HB3 0.12 0.01 0.04 -0.04 3.06 3.19 3kmlJ1 PHE 129 HD2 0.06 -0.05 -0.23 -0.04 7.28 7.02 3kmlJ1 PHE 129 HE2 0.02 0.03 -0.06 -0.04 7.38 7.34 3kmlJ1 PHE 129 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 3kmlJ1 LYS 130 H 0.39 0.47 0.39 -0.55 8.42 9.12 3kmlJ1 LYS 130 HA 0.27 0.18 0.75 -0.75 4.32 4.77 3kmlJ1 LYS 130 HB2 0.10 -0.02 -0.02 -0.04 1.87 1.89 3kmlJ1 LYS 130 HB3 0.49 -0.01 0.03 -0.04 1.79 2.27 3kmlJ1 LYS 130 HG2 -0.18 -0.05 -0.61 -0.04 1.46 0.58 3kmlJ1 LYS 130 HG3 -0.55 -0.02 -0.13 -0.04 1.46 0.72 3kmlJ1 LYS 130 HD2 0.11 -0.03 -0.19 -0.04 1.69 1.54 3kmlJ1 LYS 130 HD3 0.07 0.19 0.14 -0.04 1.68 2.04 3kmlJ1 LYS 130 HE2 -0.22 -0.05 -0.11 -0.04 2.99 2.57 3kmlJ1 LYS 130 HE3 -0.14 0.03 -0.08 -0.04 2.99 2.76 3kmlJ1 VAL 131 H 0.47 0.48 0.37 -0.55 8.24 9.01 3kmlJ1 VAL 131 HA 0.51 0.40 1.14 -0.75 4.13 5.42 3kmlJ1 VAL 131 HB 0.41 -0.08 0.08 -0.04 2.12 2.49 3kmlJ1 VAL 131 HG13 0.34 0.02 -0.12 -0.04 0.97 1.17 3kmlJ1 VAL 131 HG23 0.21 0.05 -0.10 -0.04 0.95 1.07 3kmlJ1 TYR 132 H 0.57 0.53 0.34 -0.55 8.29 9.19 3kmlJ1 TYR 132 HA -0.40 0.29 0.69 -0.75 4.56 4.38 3kmlJ1 TYR 132 HB2 0.71 0.05 0.05 -0.04 3.06 3.82 3kmlJ1 TYR 132 HB3 0.40 -0.10 0.24 -0.04 2.98 3.48 3kmlJ1 TYR 132 HD2 -1.09 0.02 -0.07 -0.04 7.15 5.97 3kmlJ1 TYR 132 HE2 -0.45 0.11 -0.19 -0.04 6.85 6.27 3kmlJ1 ARG 133 H -0.62 0.82 0.39 -0.55 8.46 8.50 3kmlJ1 ARG 133 HA -1.37 0.04 0.29 -0.75 4.34 2.55 3kmlJ1 ARG 133 HB2 -1.85 0.06 0.11 -0.04 1.90 0.17 3kmlJ1 ARG 133 HB3 -1.09 -0.05 0.18 -0.04 1.80 0.80 3kmlJ1 ARG 133 HG2 -1.33 0.04 -0.03 -0.04 1.67 0.32 3kmlJ1 ARG 133 HG3 -1.94 -0.04 -0.30 -0.04 1.67 -0.65 3kmlJ1 ARG 133 HD2 -1.34 -0.05 0.08 -0.04 3.22 1.86 3kmlJ1 ARG 133 HD3 -2.68 0.05 0.01 -0.04 3.22 0.56 3kmlJ1 TYR 134 H -1.52 0.03 -0.39 -0.55 8.29 5.86 3kmlJ1 TYR 134 HA -0.44 0.23 0.69 -0.75 4.56 4.28 3kmlJ1 TYR 134 HB2 -1.09 -0.03 -0.05 -0.04 3.06 1.85 3kmlJ1 TYR 134 HB3 -0.39 -0.01 0.07 -0.04 2.98 2.62 3kmlJ1 TYR 134 HD2 -0.49 -0.00 -0.06 -0.04 7.15 6.55 3kmlJ1 TYR 134 HE2 -0.27 0.02 -0.08 -0.04 6.85 6.48 3kmlJ1 ASN 135 H -0.23 0.44 -0.25 -0.55 8.53 7.95 3kmlJ1 ASN 135 HA 0.39 0.02 0.50 -0.75 4.76 4.92 3kmlJ1 ASN 135 HB2 0.44 0.09 0.24 -0.04 2.88 3.60 3kmlJ1 ASN 135 HB3 0.12 0.04 0.15 -0.04 2.79 3.05 3kmlJ1 ASN 135 HD21 0.16 0.00 0.06 -0.04 7.03 7.20 3kmlJ1 ASN 135 HD22 0.46 0.09 0.09 -0.04 7.74 8.34 3kmlJ1 ALA 136 H 0.17 0.13 0.20 -0.55 8.40 8.34 3kmlJ1 ALA 136 HA 0.05 0.14 0.28 -0.75 4.34 4.06 3kmlJ1 ALA 136 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 3kmlJ1 VAL 137 H 0.07 -0.05 -0.34 -0.55 8.24 7.37 3kmlJ1 VAL 137 HA 0.02 0.21 0.68 -0.75 4.13 4.28 3kmlJ1 VAL 137 HB 0.05 -0.06 -0.01 -0.04 2.12 2.06 3kmlJ1 VAL 137 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 3kmlJ1 VAL 137 HG23 0.04 -0.00 -0.05 -0.04 0.95 0.89 3kmlJ1 LEU 138 H 0.04 0.02 -0.12 -0.55 8.37 7.76 3kmlJ1 LEU 138 HA 0.02 0.08 0.47 -0.75 4.35 4.17 3kmlJ1 LEU 138 HB2 0.01 0.06 0.06 -0.04 1.64 1.72 3kmlJ1 LEU 138 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 3kmlJ1 LEU 138 HG 0.09 -0.12 -0.06 -0.04 1.64 1.51 3kmlJ1 LEU 138 HD13 0.20 0.05 -0.00 -0.04 0.93 1.13 3kmlJ1 LEU 138 HD23 0.08 0.02 -0.10 -0.04 0.89 0.84 3kmlJ1 ASP 139 H -0.05 0.48 -0.25 -0.55 8.40 8.02 3kmlJ1 ASP 139 HA -0.25 0.21 0.29 -0.75 4.63 4.12 3kmlJ1 ASP 139 HB2 -0.09 0.18 -0.12 -0.04 2.71 2.64 3kmlJ1 ASP 139 HB3 -0.05 0.02 -0.01 -0.04 2.70 2.62 3kmlJ1 PRO 140 HA -0.05 0.03 0.41 -0.51 4.44 4.32 3kmlJ1 PRO 140 HB2 -0.03 0.05 -0.04 -0.04 2.28 2.22 3kmlJ1 PRO 140 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 3kmlJ1 PRO 140 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 3kmlJ1 PRO 140 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 3kmlJ1 PRO 140 HD2 -0.02 0.28 -0.46 -0.04 3.68 3.44 3kmlJ1 PRO 140 HD3 -0.03 0.16 -0.08 -0.04 3.65 3.66 3kmlJ1 LEU 141 H -0.04 0.30 -0.41 -0.55 8.37 7.67 3kmlJ1 LEU 141 HA -0.05 0.02 0.42 -0.75 4.35 3.99 3kmlJ1 LEU 141 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 3kmlJ1 LEU 141 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 3kmlJ1 LEU 141 HG -0.01 0.18 0.08 -0.04 1.64 1.85 3kmlJ1 LEU 141 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 3kmlJ1 LEU 141 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.70 3kmlJ1 VAL 142 H -0.05 0.72 0.05 -0.55 8.24 8.41 3kmlJ1 VAL 142 HA 0.02 0.01 0.47 -0.75 4.13 3.88 3kmlJ1 VAL 142 HB -0.17 0.12 0.07 -0.04 2.12 2.11 3kmlJ1 VAL 142 HG13 0.19 -0.01 0.02 -0.04 0.97 1.12 3kmlJ1 VAL 142 HG23 0.20 0.00 0.01 -0.04 0.95 1.12 3kmlJ1 THR 143 H -0.09 0.37 -0.38 -0.55 8.28 7.64 3kmlJ1 THR 143 HA -0.06 0.07 0.54 -0.75 4.39 4.18 3kmlJ1 THR 143 HB -0.07 0.10 0.21 -0.04 4.32 4.53 3kmlJ1 THR 143 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.96 3kmlJ1 ALA 144 H -0.06 0.63 0.09 -0.55 8.40 8.51 3kmlJ1 ALA 144 HA -0.07 -0.02 0.31 -0.75 4.34 3.79 3kmlJ1 ALA 144 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 3kmlJ1 LEU 145 H -0.12 0.48 -0.45 -0.55 8.37 7.74 3kmlJ1 LEU 145 HA -0.32 -0.03 0.38 -0.75 4.35 3.62 3kmlJ1 LEU 145 HB2 -0.23 0.05 0.01 -0.04 1.64 1.43 3kmlJ1 LEU 145 HB3 -0.16 0.10 0.11 -0.04 1.64 1.65 3kmlJ1 LEU 145 HG -0.26 0.03 -0.34 -0.04 1.64 1.04 3kmlJ1 LEU 145 HD13 -0.56 -0.04 -0.10 -0.04 0.93 0.19 3kmlJ1 LEU 145 HD23 -1.01 -0.00 -0.06 -0.04 0.89 -0.23 3kmlJ1 LEU 146 H -0.03 0.53 -0.05 -0.55 8.37 8.27 3kmlJ1 LEU 146 HA 0.30 -0.02 0.39 -0.75 4.35 4.26 3kmlJ1 LEU 146 HB2 0.04 0.16 0.24 -0.04 1.64 2.03 3kmlJ1 LEU 146 HB3 0.09 -0.09 0.03 -0.04 1.64 1.63 3kmlJ1 LEU 146 HG 0.17 0.10 0.13 -0.04 1.64 2.00 3kmlJ1 LEU 146 HD13 0.14 0.02 0.02 -0.04 0.93 1.06 3kmlJ1 LEU 146 HD23 0.27 -0.06 -0.09 -0.04 0.89 0.97 3kmlJ1 GLY 147 H -0.06 0.45 -0.54 -0.55 8.43 7.73 3kmlJ1 GLY 147 HA2 0.00 0.05 0.48 -0.51 4.01 4.03 3kmlJ1 GLY 147 HA3 -0.04 -0.01 0.22 -0.51 4.01 3.67 3kmlJ1 ALA 148 H -0.21 0.51 -0.10 -0.55 8.40 8.06 3kmlJ1 ALA 148 HA -0.13 0.03 0.54 -0.75 4.34 4.02 3kmlJ1 ALA 148 HB3 -0.31 -0.01 -0.01 -0.04 1.41 1.04 3kmlJ1 PHE 149 H -0.16 0.34 -0.34 -0.55 8.34 7.62 3kmlJ1 PHE 149 HA -0.13 0.01 0.54 -0.75 4.62 4.29 3kmlJ1 PHE 149 HB2 -0.05 0.21 0.06 -0.04 3.15 3.32 3kmlJ1 PHE 149 HB3 -0.05 0.06 0.12 -0.04 3.06 3.15 3kmlJ1 PHE 149 HD2 -0.18 0.00 0.06 -0.04 7.28 7.12 3kmlJ1 PHE 149 HE2 -0.61 -0.04 -0.14 -0.04 7.38 6.55 3kmlJ1 PHE 149 HZ -0.16 -0.03 -0.15 -0.04 7.32 6.94 3kmlJ1 ASP 150 H 0.02 0.31 -0.72 -0.55 8.40 7.46 3kmlJ1 ASP 150 HA 0.05 0.09 0.45 -0.75 4.63 4.48 3kmlJ1 ASP 150 HB2 0.03 0.06 0.11 -0.04 2.71 2.88 3kmlJ1 ASP 150 HB3 0.01 -0.01 0.24 -0.04 2.70 2.90 3kmlJ1 THR 151 H 0.04 0.51 0.06 -0.55 8.28 8.34 3kmlJ1 THR 151 HA 0.01 0.13 0.79 -0.75 4.39 4.56 3kmlJ1 THR 151 HB 0.02 0.06 -0.09 -0.04 4.32 4.27 3kmlJ1 THR 151 HG23 0.01 -0.06 -0.03 -0.04 1.22 1.10 3kmlJ1 ARG 152 H 0.01 0.06 0.09 -0.55 8.46 8.07 3kmlJ1 ARG 152 HA 0.02 0.13 0.18 -0.75 4.34 3.91 3kmlJ1 ARG 152 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 3kmlJ1 ARG 152 HB3 0.01 -0.08 0.16 -0.04 1.80 1.84 3kmlJ1 ARG 152 HG2 0.01 -0.01 -0.27 -0.04 1.67 1.36 3kmlJ1 ARG 152 HG3 0.01 0.02 -0.03 -0.04 1.67 1.64 3kmlJ1 ARG 152 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 3kmlJ1 ARG 152 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 3kmlJ1 ASN 153 H 0.02 0.02 -0.02 -0.55 8.53 8.00 3kmlJ1 ASN 153 HA 0.02 0.23 0.33 -0.75 4.76 4.59 3kmlJ1 ASN 153 HB2 0.01 -0.07 0.11 -0.04 2.88 2.89 3kmlJ1 ASN 153 HB3 0.02 0.04 0.09 -0.04 2.79 2.90 3kmlJ1 ASN 153 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 3kmlJ1 ASN 153 HD22 0.01 0.00 0.06 -0.04 7.74 7.77