============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 10.868 11.212 -5.452 -99.200 -91.000 TYR 17 0.840 34.222 13.661 3.393 -99.200 -91.000 PHE 33 1.000 29.976 12.778 -1.343 -99.200 -91.000 HIS 40 0.900 31.273 9.537 2.952 -99.200 -91.000 TRP 48 1.040 22.838 2.135 11.420 -99.200 -91.000 TRP6 48 1.020 21.022 3.648 11.317 -99.200 -91.000 TRP 49 1.040 20.040 5.481 3.628 -99.200 -91.000 TRP6 49 1.020 18.307 4.252 2.588 -99.200 -91.000 TYR 65 0.840 19.959 2.424 -8.823 -99.200 -91.000 PHE 78 1.000 25.092 -4.438 0.369 -99.200 -91.000 TYR 83 0.840 14.935 -4.147 11.172 -99.200 -91.000 HIS 94 0.900 26.249 -11.102 3.055 -99.200 -91.000 PHE 107 1.000 14.268 -7.996 0.761 -99.200 -91.000 TYR 114 0.840 10.606 1.522 10.588 -99.200 -91.000 PHE 134 1.000 10.835 0.119 -8.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j1sB1 ASN 15 HA 0.07 -0.03 0.11 -0.75 4.76 4.16 2j1sB1 ASN 15 HB2 0.10 -0.10 0.15 -0.04 2.88 2.99 2j1sB1 ASN 15 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 2j1sB1 ASN 15 HD21 -0.33 0.02 -0.06 -0.04 7.03 6.62 2j1sB1 ASN 15 HD22 -0.20 0.01 -0.04 -0.04 7.74 7.46 2j1sB1 LEU 16 H 0.18 0.05 0.12 -0.55 8.37 8.17 2j1sB1 LEU 16 HA 0.12 0.09 0.31 -0.75 4.35 4.11 2j1sB1 LEU 16 HB2 0.07 0.00 0.07 -0.04 1.64 1.75 2j1sB1 LEU 16 HB3 0.09 -0.07 0.19 -0.04 1.64 1.81 2j1sB1 LEU 16 HG 0.04 0.00 -0.35 -0.04 1.64 1.30 2j1sB1 LEU 16 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 2j1sB1 LEU 16 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 2j1sB1 ASN 17 H 0.05 0.18 0.22 -0.55 8.53 8.44 2j1sB1 ASN 17 HA -0.67 0.25 0.79 -0.75 4.76 4.38 2j1sB1 ASN 17 HB2 -0.19 0.07 0.13 -0.04 2.88 2.85 2j1sB1 ASN 17 HB3 -0.05 0.03 0.29 -0.04 2.79 3.02 2j1sB1 ASN 17 HD21 0.03 0.11 0.04 -0.04 7.03 7.16 2j1sB1 ASN 17 HD22 -0.02 0.06 0.05 -0.04 7.74 7.79 2j1sB1 ILE 18 H -0.17 0.62 0.38 -0.55 8.25 8.54 2j1sB1 ILE 18 HA 0.00 0.11 0.32 -0.75 4.18 3.87 2j1sB1 ILE 18 HB -0.01 0.04 0.11 -0.04 1.89 1.99 2j1sB1 ILE 18 HG12 -0.05 0.10 -0.09 -0.04 1.49 1.41 2j1sB1 ILE 18 HG13 -0.03 -0.02 -0.26 -0.04 1.21 0.86 2j1sB1 ILE 18 HG23 0.01 0.02 0.00 -0.04 0.93 0.92 2j1sB1 ILE 18 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 2j1sB1 ALA 19 H -0.08 -0.05 -0.11 -0.55 8.40 7.62 2j1sB1 ALA 19 HA 0.02 0.20 0.76 -0.75 4.34 4.56 2j1sB1 ALA 19 HB3 0.08 -0.02 0.03 -0.04 1.41 1.46 2j1sB1 TYR 20 H 0.11 0.14 -0.20 -0.55 8.29 7.79 2j1sB1 TYR 20 HA 0.01 0.01 0.43 -0.75 4.56 4.26 2j1sB1 TYR 20 HB2 -0.02 -0.11 0.14 -0.04 3.06 3.03 2j1sB1 TYR 20 HB3 -0.02 0.14 0.17 -0.04 2.98 3.23 2j1sB1 TYR 20 HD2 -0.00 -0.05 -0.08 -0.04 7.15 6.97 2j1sB1 TYR 20 HE2 -0.00 0.02 -0.23 -0.04 6.85 6.59 2j1sB1 ALA 21 H -0.25 0.53 0.40 -0.55 8.40 8.53 2j1sB1 ALA 21 HA -0.27 0.01 0.37 -0.75 4.34 3.70 2j1sB1 ALA 21 HB3 -0.60 0.01 -0.02 -0.04 1.41 0.76 2j1sB1 LYS 22 H -0.05 0.40 -0.36 -0.55 8.42 7.85 2j1sB1 LYS 22 HA -0.06 0.09 0.65 -0.75 4.32 4.25 2j1sB1 LYS 22 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.81 2j1sB1 LYS 22 HB3 -0.04 0.25 0.12 -0.04 1.79 2.08 2j1sB1 LYS 22 HG2 -0.03 0.08 -0.20 -0.04 1.46 1.28 2j1sB1 LYS 22 HG3 -0.02 -0.05 0.11 -0.04 1.46 1.46 2j1sB1 LYS 22 HD2 -0.04 0.02 0.10 -0.04 1.69 1.72 2j1sB1 LYS 22 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 2j1sB1 LYS 22 HE2 -0.03 -0.04 0.15 -0.04 2.99 3.03 2j1sB1 LYS 22 HE3 -0.03 -0.05 0.07 -0.04 2.99 2.94 2j1sB1 PRO 23 HA -0.03 -0.00 0.55 -0.51 4.44 4.44 2j1sB1 PRO 23 HB2 -0.03 -0.06 0.06 -0.04 2.28 2.22 2j1sB1 PRO 23 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.05 2j1sB1 PRO 23 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 2j1sB1 PRO 23 HG3 -0.03 0.03 0.12 -0.04 2.03 2.11 2j1sB1 PRO 23 HD2 -0.04 0.37 0.30 -0.04 3.68 4.27 2j1sB1 PRO 23 HD3 -0.04 0.14 0.27 -0.04 3.65 3.98 2j1sB1 THR 24 H -0.04 0.17 0.25 -0.55 8.28 8.11 2j1sB1 THR 24 HA -0.25 0.23 1.02 -0.75 4.39 4.63 2j1sB1 THR 24 HB -0.36 0.03 0.05 -0.04 4.32 3.99 2j1sB1 THR 24 HG23 0.04 0.06 -0.19 -0.04 1.22 1.09 2j1sB1 THR 25 H -0.32 0.64 0.39 -0.55 8.28 8.44 2j1sB1 THR 25 HA -0.05 0.11 0.61 -0.75 4.39 4.30 2j1sB1 THR 25 HB 0.09 0.02 0.13 -0.04 4.32 4.52 2j1sB1 THR 25 HG23 0.00 0.01 -0.21 -0.04 1.22 0.97 2j1sB1 GLN 26 H -0.15 0.28 0.21 -0.55 8.47 8.27 2j1sB1 GLN 26 HA -0.64 0.11 0.45 -0.75 4.36 3.52 2j1sB1 GLN 26 HB2 -0.15 0.08 0.42 -0.04 2.15 2.46 2j1sB1 GLN 26 HB3 0.13 0.04 0.19 -0.04 2.02 2.34 2j1sB1 GLN 26 HG2 -0.03 -0.12 -0.05 -0.04 2.40 2.16 2j1sB1 GLN 26 HG3 -0.13 0.08 -0.05 -0.04 2.39 2.26 2j1sB1 GLN 26 HE21 0.11 0.27 0.05 -0.04 6.97 7.36 2j1sB1 GLN 26 HE22 0.03 0.01 0.09 -0.04 7.69 7.78 2j1sB1 SER 27 H -1.07 0.51 0.38 -0.55 8.46 7.74 2j1sB1 SER 27 HA -1.22 0.09 0.22 -0.75 4.49 2.83 2j1sB1 SER 27 HB2 -0.43 0.03 0.10 -0.04 3.95 3.61 2j1sB1 SER 27 HB3 -1.83 0.06 0.23 -0.04 3.93 2.35 2j1sB1 SER 28 H -0.29 0.23 0.02 -0.55 8.46 7.87 2j1sB1 SER 28 HA -0.11 0.16 0.38 -0.75 4.49 4.16 2j1sB1 SER 28 HB2 -0.06 0.00 0.14 -0.04 3.95 3.99 2j1sB1 SER 28 HB3 -0.09 0.24 0.01 -0.04 3.93 4.05 2j1sB1 VAL 29 H -0.04 0.24 0.18 -0.55 8.24 8.07 2j1sB1 VAL 29 HA 0.03 0.00 1.08 -0.75 4.13 4.48 2j1sB1 VAL 29 HB 0.00 0.00 -0.16 -0.04 2.12 1.92 2j1sB1 VAL 29 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 2j1sB1 VAL 29 HG23 0.05 0.00 -0.30 -0.04 0.95 0.65 2j1sB1 ASP 30 H 0.07 0.83 0.16 -0.55 8.40 8.91 2j1sB1 ASP 30 HA -0.14 0.09 0.56 -0.75 4.63 4.39 2j1sB1 ASP 30 HB2 -0.04 -0.09 -0.58 -0.04 2.71 1.95 2j1sB1 ASP 30 HB3 -0.15 0.14 -0.30 -0.04 2.70 2.36 2j1sB1 TYR 31 H -0.36 0.18 0.09 -0.55 8.29 7.64 2j1sB1 TYR 31 HA -0.02 0.05 0.30 -0.75 4.56 4.13 2j1sB1 TYR 31 HB2 -0.25 0.16 -0.27 -0.04 3.06 2.66 2j1sB1 TYR 31 HB3 0.07 0.05 0.15 -0.04 2.98 3.20 2j1sB1 TYR 31 HD2 -0.59 0.03 -0.13 -0.04 7.15 6.41 2j1sB1 TYR 31 HE2 -0.18 0.02 -0.04 -0.04 6.85 6.62 2j1sB1 ASN 32 H 0.04 -0.01 -0.39 -0.55 8.53 7.62 2j1sB1 ASN 32 HA 0.05 -0.04 0.15 -0.75 4.76 4.17 2j1sB1 ASN 32 HB2 0.10 0.22 -0.02 -0.04 2.88 3.13 2j1sB1 ASN 32 HB3 0.04 0.01 0.22 -0.04 2.79 3.02 2j1sB1 ASN 32 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 2j1sB1 ASN 32 HD22 0.05 0.07 -0.06 -0.04 7.74 7.75 2j1sB1 GLY 33 H 0.20 0.45 -0.34 -0.55 8.43 8.19 2j1sB1 GLY 33 HA2 0.13 0.24 0.31 -0.51 4.01 4.18 2j1sB1 GLY 33 HA3 0.34 0.01 0.32 -0.51 4.01 4.17 2j1sB1 ASP 34 H 0.06 0.56 0.10 -0.55 8.40 8.58 2j1sB1 ASP 34 HA 0.07 0.04 0.31 -0.75 4.63 4.29 2j1sB1 ASP 34 HB2 0.04 0.07 0.11 -0.04 2.71 2.88 2j1sB1 ASP 34 HB3 0.04 -0.06 0.05 -0.04 2.70 2.70 2j1sB1 PRO 35 HA 0.40 0.08 0.32 -0.51 4.44 4.73 2j1sB1 PRO 35 HB2 0.08 0.05 -0.21 -0.04 2.28 2.16 2j1sB1 PRO 35 HB3 0.18 0.04 -0.16 -0.04 2.02 2.04 2j1sB1 PRO 35 HG2 0.04 0.12 -0.08 -0.04 2.03 2.06 2j1sB1 PRO 35 HG3 0.00 -0.05 -0.10 -0.04 2.03 1.84 2j1sB1 PRO 35 HD2 0.05 0.09 0.17 -0.04 3.68 3.94 2j1sB1 PRO 35 HD3 0.06 0.14 0.12 -0.04 3.65 3.93 2j1sB1 ASN 36 H 0.10 0.08 -0.37 -0.55 8.53 7.80 2j1sB1 ASN 36 HA 0.15 0.13 0.39 -0.75 4.76 4.68 2j1sB1 ASN 36 HB2 0.03 0.07 0.05 -0.04 2.88 2.99 2j1sB1 ASN 36 HB3 0.04 -0.01 0.05 -0.04 2.79 2.83 2j1sB1 ASN 36 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2j1sB1 ASN 36 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2j1sB1 ARG 37 H 0.10 0.48 -0.50 -0.55 8.46 7.99 2j1sB1 ARG 37 HA 0.02 0.04 0.35 -0.75 4.34 4.00 2j1sB1 ARG 37 HB2 0.02 -0.00 -0.41 -0.04 1.90 1.46 2j1sB1 ARG 37 HB3 -0.03 0.00 -0.54 -0.04 1.80 1.19 2j1sB1 ARG 37 HG2 -0.02 0.06 -0.00 -0.04 1.67 1.67 2j1sB1 ARG 37 HG3 0.02 -0.13 -0.06 -0.04 1.67 1.46 2j1sB1 ARG 37 HD2 -0.01 -0.05 -0.18 -0.04 3.22 2.94 2j1sB1 ARG 37 HD3 -0.12 -0.05 -0.31 -0.04 3.22 2.70 2j1sB1 ALA 38 H 0.15 0.36 -0.41 -0.55 8.40 7.96 2j1sB1 ALA 38 HA -0.08 0.39 0.51 -0.75 4.34 4.40 2j1sB1 ALA 38 HB3 -0.37 -0.02 -0.06 -0.04 1.41 0.91 2j1sB1 VAL 39 H 0.13 0.50 -0.37 -0.55 8.24 7.95 2j1sB1 VAL 39 HA 0.14 0.14 0.71 -0.75 4.13 4.36 2j1sB1 VAL 39 HB 0.09 -0.07 0.26 -0.04 2.12 2.36 2j1sB1 VAL 39 HG13 0.36 0.01 -0.19 -0.04 0.97 1.11 2j1sB1 VAL 39 HG23 0.09 0.06 0.05 -0.04 0.95 1.11 2j1sB1 ASP 40 H 0.07 0.38 -0.13 -0.55 8.40 8.17 2j1sB1 ASP 40 HA 0.10 0.15 0.67 -0.75 4.63 4.79 2j1sB1 ASP 40 HB2 0.05 -0.04 0.18 -0.04 2.71 2.86 2j1sB1 ASP 40 HB3 0.04 0.08 0.07 -0.04 2.70 2.85 2j1sB1 GLY 41 H 0.16 0.10 -0.35 -0.55 8.43 7.79 2j1sB1 GLY 41 HA2 -0.03 -0.01 0.24 -0.51 4.01 3.70 2j1sB1 GLY 41 HA3 -0.04 0.13 0.49 -0.51 4.01 4.09 2j1sB1 ASN 42 H -0.01 0.17 -0.32 -0.55 8.53 7.82 2j1sB1 ASN 42 HA -0.07 0.06 0.75 -0.75 4.76 4.75 2j1sB1 ASN 42 HB2 -0.02 0.08 -0.07 -0.04 2.88 2.83 2j1sB1 ASN 42 HB3 -0.04 0.13 0.10 -0.04 2.79 2.94 2j1sB1 ASN 42 HD21 -0.03 -0.06 -0.02 -0.04 7.03 6.88 2j1sB1 ASN 42 HD22 -0.03 0.10 -0.04 -0.04 7.74 7.73 2j1sB1 ARG 43 H -0.14 0.14 0.07 -0.55 8.46 7.98 2j1sB1 ARG 43 HA -0.33 0.23 0.40 -0.75 4.34 3.88 2j1sB1 ARG 43 HB2 -0.18 -0.03 -0.00 -0.04 1.90 1.65 2j1sB1 ARG 43 HB3 -0.37 -0.02 0.01 -0.04 1.80 1.38 2j1sB1 ARG 43 HG2 -1.46 -0.01 -0.13 -0.04 1.67 0.04 2j1sB1 ARG 43 HG3 -0.40 0.02 -0.22 -0.04 1.67 1.03 2j1sB1 ARG 43 HD2 -0.12 0.02 -0.04 -0.04 3.22 3.04 2j1sB1 ARG 43 HD3 -0.09 -0.03 -0.07 -0.04 3.22 2.99 2j1sB1 ASN 44 H -0.07 0.01 -0.31 -0.55 8.53 7.61 2j1sB1 ASN 44 HA -0.02 -0.07 0.34 -0.75 4.76 4.25 2j1sB1 ASN 44 HB2 -0.04 0.01 0.07 -0.04 2.88 2.88 2j1sB1 ASN 44 HB3 -0.05 0.08 0.02 -0.04 2.79 2.81 2j1sB1 ASN 44 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.95 2j1sB1 ASN 44 HD22 -0.03 0.09 0.01 -0.04 7.74 7.77 2j1sB1 GLY 45 H 0.00 0.07 0.18 -0.55 8.43 8.14 2j1sB1 GLY 45 HA2 0.00 0.26 0.65 -0.51 4.01 4.41 2j1sB1 GLY 45 HA3 0.02 0.14 0.39 -0.51 4.01 4.05 2j1sB1 ASN 46 H -0.00 0.10 -0.11 -0.55 8.53 7.97 2j1sB1 ASN 46 HA 0.04 -0.03 0.76 -0.75 4.76 4.78 2j1sB1 ASN 46 HB2 0.01 0.06 0.08 -0.04 2.88 2.98 2j1sB1 ASN 46 HB3 -0.00 0.03 0.10 -0.04 2.79 2.88 2j1sB1 ASN 46 HD21 0.02 0.06 -0.06 -0.04 7.03 7.00 2j1sB1 ASN 46 HD22 0.00 0.06 -0.06 -0.04 7.74 7.70 2j1sB1 PHE 47 H 0.16 0.11 0.21 -0.55 8.34 8.27 2j1sB1 PHE 47 HA -0.01 0.12 0.17 -0.75 4.62 4.15 2j1sB1 PHE 47 HB2 -0.03 0.01 0.12 -0.04 3.15 3.21 2j1sB1 PHE 47 HB3 -0.03 -0.04 0.08 -0.04 3.06 3.03 2j1sB1 PHE 47 HD2 -0.01 -0.04 -0.14 -0.04 7.28 7.05 2j1sB1 PHE 47 HE2 0.10 0.07 -0.17 -0.04 7.38 7.35 2j1sB1 PHE 47 HZ 0.13 0.11 -0.06 -0.04 7.32 7.45 2j1sB1 ASN 48 H 0.09 0.03 -0.18 -0.55 8.53 7.92 2j1sB1 ASN 48 HA -0.00 0.13 0.35 -0.75 4.76 4.48 2j1sB1 ASN 48 HB2 0.03 -0.07 0.02 -0.04 2.88 2.82 2j1sB1 ASN 48 HB3 0.01 0.06 -0.02 -0.04 2.79 2.81 2j1sB1 ASN 48 HD21 0.04 0.01 0.00 -0.04 7.03 7.05 2j1sB1 ASN 48 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 2j1sB1 SER 49 H -0.06 0.31 -0.43 -0.55 8.46 7.73 2j1sB1 SER 49 HA -0.05 0.08 0.57 -0.75 4.49 4.35 2j1sB1 SER 49 HB2 -0.04 0.00 0.06 -0.04 3.95 3.93 2j1sB1 SER 49 HB3 -0.04 -0.11 0.07 -0.04 3.93 3.81 2j1sB1 GLY 50 H -0.24 0.45 -0.16 -0.55 8.43 7.93 2j1sB1 GLY 50 HA2 -0.27 0.08 0.29 -0.51 4.01 3.59 2j1sB1 GLY 50 HA3 -0.12 0.10 0.53 -0.51 4.01 4.00 2j1sB1 SER 51 H -0.14 0.01 -0.19 -0.55 8.46 7.59 2j1sB1 SER 51 HA -0.06 0.14 0.56 -0.75 4.49 4.37 2j1sB1 SER 51 HB2 -0.06 -0.11 -0.07 -0.04 3.95 3.67 2j1sB1 SER 51 HB3 -0.07 -0.01 -0.09 -0.04 3.93 3.72 2j1sB1 VAL 52 H -0.22 0.07 -0.27 -0.55 8.24 7.26 2j1sB1 VAL 52 HA -0.05 0.38 0.82 -0.75 4.13 4.53 2j1sB1 VAL 52 HB -0.00 -0.09 -0.04 -0.04 2.12 1.94 2j1sB1 VAL 52 HG13 0.09 0.04 -0.28 -0.04 0.97 0.79 2j1sB1 VAL 52 HG23 -0.02 0.00 -0.41 -0.04 0.95 0.48 2j1sB1 THR 53 H -0.03 0.49 0.14 -0.55 8.28 8.33 2j1sB1 THR 53 HA 0.11 0.15 0.48 -0.75 4.39 4.38 2j1sB1 THR 53 HB 0.12 0.05 0.01 -0.04 4.32 4.45 2j1sB1 THR 53 HG23 -0.01 0.10 -0.03 -0.04 1.22 1.24 2j1sB1 HIS 54 H 0.20 0.58 0.26 -0.55 8.41 8.90 2j1sB1 HIS 54 HA 0.06 0.16 0.64 -0.75 4.63 4.74 2j1sB1 HIS 54 HB2 0.36 0.08 -0.39 -0.04 3.26 3.27 2j1sB1 HIS 54 HB3 0.22 0.10 0.07 -0.04 3.20 3.54 2j1sB1 HIS 54 HD2 -0.88 -0.01 -0.10 -0.04 6.97 5.93 2j1sB1 HIS 54 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.61 2j1sB1 THR 55 H 0.10 0.31 0.21 -0.55 8.28 8.35 2j1sB1 THR 55 HA 0.05 0.17 0.74 -0.75 4.39 4.60 2j1sB1 THR 55 HB -0.07 -0.13 0.16 -0.04 4.32 4.24 2j1sB1 THR 55 HG23 -0.06 0.08 0.16 -0.04 1.22 1.36 2j1sB1 ARG 56 H -0.01 0.03 -0.20 -0.55 8.46 7.73 2j1sB1 ARG 56 HA 0.04 0.14 0.57 -0.75 4.34 4.34 2j1sB1 ARG 56 HB2 -0.02 0.01 -0.14 -0.04 1.90 1.71 2j1sB1 ARG 56 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.76 2j1sB1 ARG 56 HG2 -0.05 0.02 -0.07 -0.04 1.67 1.52 2j1sB1 ARG 56 HG3 -0.04 -0.09 -0.19 -0.04 1.67 1.31 2j1sB1 ARG 56 HD2 -0.05 0.05 0.03 -0.04 3.22 3.21 2j1sB1 ARG 56 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.14 2j1sB1 ALA 57 H 0.02 0.15 -0.05 -0.55 8.40 7.97 2j1sB1 ALA 57 HA 0.03 0.13 0.32 -0.75 4.34 4.07 2j1sB1 ALA 57 HB3 0.03 0.04 -0.02 -0.04 1.41 1.42 2j1sB1 ASP 58 H 0.02 0.19 -0.02 -0.55 8.40 8.04 2j1sB1 ASP 58 HA 0.01 0.14 0.00 -0.75 4.63 4.03 2j1sB1 ASP 58 HB2 -0.03 -0.04 -0.25 -0.04 2.71 2.35 2j1sB1 ASP 58 HB3 0.00 0.10 -0.23 -0.04 2.70 2.53 2j1sB1 ASN 59 H 0.06 0.24 -0.07 -0.55 8.53 8.22 2j1sB1 ASN 59 HA 0.06 0.05 0.84 -0.75 4.76 4.95 2j1sB1 ASN 59 HB2 0.05 0.02 0.15 -0.04 2.88 3.06 2j1sB1 ASN 59 HB3 0.05 0.04 0.11 -0.04 2.79 2.95 2j1sB1 ASN 59 HD21 0.02 0.05 -0.06 -0.04 7.03 7.00 2j1sB1 ASN 59 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.70 2j1sB1 PRO 60 HA 0.09 0.13 0.07 -0.51 4.44 4.23 2j1sB1 PRO 60 HB2 0.15 0.21 -0.03 -0.04 2.28 2.57 2j1sB1 PRO 60 HB3 0.11 -0.01 -0.13 -0.04 2.02 1.95 2j1sB1 PRO 60 HG2 0.26 -0.01 -0.16 -0.04 2.03 2.09 2j1sB1 PRO 60 HG3 0.15 0.06 -0.01 -0.04 2.03 2.19 2j1sB1 PRO 60 HD2 0.22 0.03 0.28 -0.04 3.68 4.17 2j1sB1 PRO 60 HD3 0.12 0.12 0.15 -0.04 3.65 4.00 2j1sB1 SER 61 H 0.08 0.25 0.06 -0.55 8.46 8.30 2j1sB1 SER 61 HA -0.07 0.01 0.67 -0.75 4.49 4.34 2j1sB1 SER 61 HB2 0.03 0.16 0.17 -0.04 3.95 4.27 2j1sB1 SER 61 HB3 -0.02 -0.10 0.16 -0.04 3.93 3.93 2j1sB1 TRP 62 H -0.35 0.11 0.38 -0.55 7.97 7.56 2j1sB1 TRP 62 HA 0.12 0.28 0.88 -0.75 4.62 5.15 2j1sB1 TRP 62 HB2 0.10 0.06 0.09 -0.04 3.23 3.44 2j1sB1 TRP 62 HB3 0.09 0.08 -0.09 -0.04 3.23 3.26 2j1sB1 TRP 62 HD1 0.04 0.21 -0.15 -0.04 7.22 7.28 2j1sB1 TRP 62 HE1 0.00 0.04 -0.04 -0.04 10.20 10.17 2j1sB1 TRP 62 HE3 0.02 0.07 -0.58 -0.04 7.59 7.06 2j1sB1 TRP 62 HZ2 -0.04 0.05 -0.14 -0.04 7.44 7.28 2j1sB1 TRP 62 HZ3 -0.13 0.01 -0.43 -0.04 7.13 6.55 2j1sB1 TRP 62 HH2 -0.08 0.02 -0.23 -0.04 7.19 6.86 2j1sB1 TRP 63 H 0.63 0.68 0.44 -0.55 7.97 9.17 2j1sB1 TRP 63 HA 0.16 0.14 0.91 -0.75 4.62 5.08 2j1sB1 TRP 63 HB2 0.02 -0.02 -0.02 -0.04 3.23 3.17 2j1sB1 TRP 63 HB3 0.09 -0.03 0.08 -0.04 3.23 3.33 2j1sB1 TRP 63 HD1 0.01 -0.07 0.05 -0.04 7.22 7.17 2j1sB1 TRP 63 HE1 0.03 0.31 0.09 -0.04 10.20 10.59 2j1sB1 TRP 63 HE3 0.12 -0.14 -0.31 -0.04 7.59 7.22 2j1sB1 TRP 63 HZ2 0.04 0.05 -0.19 -0.04 7.44 7.30 2j1sB1 TRP 63 HZ3 0.08 -0.01 -0.14 -0.04 7.13 7.02 2j1sB1 TRP 63 HH2 0.05 0.05 -0.12 -0.04 7.19 7.13 2j1sB1 GLU 64 H -0.78 0.70 0.41 -0.55 8.60 8.38 2j1sB1 GLU 64 HA -0.23 0.29 0.99 -0.75 4.29 4.59 2j1sB1 GLU 64 HB2 0.04 -0.03 -0.30 -0.04 2.09 1.75 2j1sB1 GLU 64 HB3 -0.05 -0.07 -0.06 -0.04 1.99 1.77 2j1sB1 GLU 64 HG2 -0.04 0.08 -0.31 -0.04 2.34 2.02 2j1sB1 GLU 64 HG3 0.01 0.02 -0.30 -0.04 2.34 2.03 2j1sB1 VAL 65 H -0.37 0.52 0.33 -0.55 8.24 8.17 2j1sB1 VAL 65 HA -0.37 0.27 1.04 -0.75 4.13 4.31 2j1sB1 VAL 65 HB -0.20 -0.02 -0.01 -0.04 2.12 1.85 2j1sB1 VAL 65 HG13 0.13 -0.01 -0.02 -0.04 0.97 1.03 2j1sB1 VAL 65 HG23 0.01 0.05 -0.14 -0.04 0.95 0.83 2j1sB1 ASP 66 H -0.08 0.81 0.22 -0.55 8.40 8.79 2j1sB1 ASP 66 HA -0.10 0.11 0.83 -0.75 4.63 4.72 2j1sB1 ASP 66 HB2 0.13 -0.05 -0.09 -0.04 2.71 2.67 2j1sB1 ASP 66 HB3 -0.02 0.12 0.15 -0.04 2.70 2.91 2j1sB1 LEU 67 H -0.19 0.78 0.29 -0.55 8.37 8.70 2j1sB1 LEU 67 HA -0.06 0.17 0.61 -0.75 4.35 4.32 2j1sB1 LEU 67 HB2 -0.13 0.10 0.15 -0.04 1.64 1.72 2j1sB1 LEU 67 HB3 -0.07 -0.02 0.13 -0.04 1.64 1.65 2j1sB1 LEU 67 HG -0.07 0.03 -0.09 -0.04 1.64 1.47 2j1sB1 LEU 67 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2j1sB1 LEU 67 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.63 2j1sB1 LYS 68 H -0.20 0.01 -0.34 -0.55 8.42 7.34 2j1sB1 LYS 68 HA -0.11 -0.04 0.23 -0.75 4.32 3.65 2j1sB1 LYS 68 HB2 -0.05 0.22 0.03 -0.04 1.87 2.03 2j1sB1 LYS 68 HB3 -0.05 -0.07 0.09 -0.04 1.79 1.72 2j1sB1 LYS 68 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.27 2j1sB1 LYS 68 HG3 -0.05 0.15 -0.28 -0.04 1.46 1.24 2j1sB1 LYS 68 HD2 -0.04 0.03 0.03 -0.04 1.69 1.67 2j1sB1 LYS 68 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 2j1sB1 LYS 68 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 2j1sB1 LYS 68 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.92 2j1sB1 LYS 69 H -0.12 0.38 -0.58 -0.55 8.42 7.54 2j1sB1 LYS 69 HA -0.09 0.03 0.47 -0.75 4.32 3.98 2j1sB1 LYS 69 HB2 -0.04 -0.06 0.09 -0.04 1.87 1.82 2j1sB1 LYS 69 HB3 -0.05 0.09 -0.10 -0.04 1.79 1.69 2j1sB1 LYS 69 HG2 -0.05 0.10 -0.12 -0.04 1.46 1.35 2j1sB1 LYS 69 HG3 -0.04 0.12 -0.41 -0.04 1.46 1.09 2j1sB1 LYS 69 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2j1sB1 LYS 69 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 2j1sB1 LYS 69 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2j1sB1 LYS 69 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2j1sB1 MET 70 H -0.05 0.08 0.09 -0.55 8.47 8.03 2j1sB1 MET 70 HA -0.07 0.06 0.19 -0.75 4.52 3.95 2j1sB1 MET 70 HB2 -0.02 0.01 0.12 -0.04 2.15 2.21 2j1sB1 MET 70 HB3 -0.02 0.07 -0.03 -0.04 2.03 2.01 2j1sB1 MET 70 HG2 -0.03 -0.04 0.02 -0.04 2.63 2.53 2j1sB1 MET 70 HG3 -0.01 0.02 0.01 -0.04 2.56 2.55 2j1sB1 MET 70 HE3 -0.00 0.06 -0.14 -0.04 2.10 1.97 2j1sB1 ASP 71 H -0.04 0.61 0.36 -0.55 8.40 8.78 2j1sB1 ASP 71 HA -0.01 0.11 0.64 -0.75 4.63 4.61 2j1sB1 ASP 71 HB2 -0.04 0.11 -0.10 -0.04 2.71 2.64 2j1sB1 ASP 71 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.63 2j1sB1 LYS 72 H 0.01 0.18 0.14 -0.55 8.42 8.19 2j1sB1 LYS 72 HA 0.02 0.25 0.67 -0.75 4.32 4.51 2j1sB1 LYS 72 HB2 0.03 -0.05 0.13 -0.04 1.87 1.94 2j1sB1 LYS 72 HB3 0.03 0.09 -0.02 -0.04 1.79 1.86 2j1sB1 LYS 72 HG2 0.01 -0.14 -0.23 -0.04 1.46 1.06 2j1sB1 LYS 72 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.38 2j1sB1 LYS 72 HD2 0.02 0.35 -0.01 -0.04 1.69 2.01 2j1sB1 LYS 72 HD3 0.01 -0.01 -0.22 -0.04 1.68 1.42 2j1sB1 LYS 72 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2j1sB1 LYS 72 HE3 0.01 -0.06 -0.10 -0.04 2.99 2.81 2j1sB1 VAL 73 H 0.03 0.67 -0.05 -0.55 8.24 8.35 2j1sB1 VAL 73 HA 0.06 0.21 0.86 -0.75 4.13 4.51 2j1sB1 VAL 73 HB -0.01 0.01 0.01 -0.04 2.12 2.09 2j1sB1 VAL 73 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.68 2j1sB1 VAL 73 HG23 -0.04 0.01 -0.30 -0.04 0.95 0.58 2j1sB1 GLY 74 H 0.14 0.82 0.11 -0.55 8.43 8.96 2j1sB1 GLY 74 HA2 0.14 -0.22 0.74 -0.51 4.01 4.16 2j1sB1 GLY 74 HA3 0.13 0.06 0.13 -0.51 4.01 3.81 2j1sB1 LEU 75 H 0.18 0.57 0.07 -0.55 8.37 8.64 2j1sB1 LEU 75 HA 0.15 0.20 0.66 -0.75 4.35 4.61 2j1sB1 LEU 75 HB2 0.10 0.21 0.12 -0.04 1.64 2.04 2j1sB1 LEU 75 HB3 0.30 -0.07 -0.02 -0.04 1.64 1.80 2j1sB1 LEU 75 HG 0.08 -0.06 -0.11 -0.04 1.64 1.50 2j1sB1 LEU 75 HD13 0.03 0.04 -0.13 -0.04 0.93 0.83 2j1sB1 LEU 75 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.69 2j1sB1 VAL 76 H 0.20 0.79 0.46 -0.55 8.24 9.14 2j1sB1 VAL 76 HA 0.22 0.32 1.00 -0.75 4.13 4.91 2j1sB1 VAL 76 HB 0.35 -0.08 0.10 -0.04 2.12 2.45 2j1sB1 VAL 76 HG13 0.20 -0.00 -0.21 -0.04 0.97 0.92 2j1sB1 VAL 76 HG23 0.23 0.02 -0.20 -0.04 0.95 0.96 2j1sB1 LYS 77 H 0.22 0.68 0.27 -0.55 8.42 9.03 2j1sB1 LYS 77 HA 0.04 0.19 1.11 -0.75 4.32 4.91 2j1sB1 LYS 77 HB2 0.34 -0.05 0.09 -0.04 1.87 2.21 2j1sB1 LYS 77 HB3 -0.07 0.01 -0.07 -0.04 1.79 1.62 2j1sB1 LYS 77 HG2 0.09 -0.04 -0.20 -0.04 1.46 1.27 2j1sB1 LYS 77 HG3 0.33 0.01 -0.28 -0.04 1.46 1.48 2j1sB1 LYS 77 HD2 0.35 0.02 -0.11 -0.04 1.69 1.91 2j1sB1 LYS 77 HD3 0.10 -0.01 -0.12 -0.04 1.68 1.61 2j1sB1 LYS 77 HE2 -0.01 -0.04 -0.12 -0.04 2.99 2.78 2j1sB1 LYS 77 HE3 -0.12 0.03 -0.14 -0.04 2.99 2.72 2j1sB1 ILE 78 H -0.05 0.72 0.35 -0.55 8.25 8.72 2j1sB1 ILE 78 HA 0.04 0.25 1.03 -0.75 4.18 4.74 2j1sB1 ILE 78 HB 0.07 -0.06 0.13 -0.04 1.89 1.98 2j1sB1 ILE 78 HG12 0.06 0.05 -0.15 -0.04 1.49 1.41 2j1sB1 ILE 78 HG13 0.12 -0.08 -0.35 -0.04 1.21 0.86 2j1sB1 ILE 78 HG23 -0.11 0.01 -0.17 -0.04 0.93 0.61 2j1sB1 ILE 78 HD13 0.24 -0.00 -0.15 -0.04 0.88 0.92 2j1sB1 TYR 79 H 0.16 0.77 0.39 -0.55 8.29 9.06 2j1sB1 TYR 79 HA -0.02 0.11 0.89 -0.75 4.56 4.78 2j1sB1 TYR 79 HB2 -0.06 -0.05 0.16 -0.04 3.06 3.07 2j1sB1 TYR 79 HB3 -0.03 0.16 0.02 -0.04 2.98 3.08 2j1sB1 TYR 79 HD2 -0.01 0.14 -0.16 -0.04 7.15 7.09 2j1sB1 TYR 79 HE2 0.05 -0.03 -0.15 -0.04 6.85 6.68 2j1sB1 ASN 80 H 0.02 0.68 0.40 -0.55 8.53 9.09 2j1sB1 ASN 80 HA -0.06 0.03 0.73 -0.75 4.76 4.70 2j1sB1 ASN 80 HB2 -0.02 -0.06 0.09 -0.04 2.88 2.84 2j1sB1 ASN 80 HB3 -0.00 0.05 0.13 -0.04 2.79 2.93 2j1sB1 ASN 80 HD21 -0.02 0.34 0.23 -0.04 7.03 7.55 2j1sB1 ASN 80 HD22 -0.01 -0.05 0.08 -0.04 7.74 7.73 2j1sB1 ARG 81 H -0.05 0.19 0.16 -0.55 8.46 8.21 2j1sB1 ARG 81 HA 0.01 0.11 0.71 -0.75 4.34 4.42 2j1sB1 ARG 81 HB2 -0.03 0.03 0.06 -0.04 1.90 1.92 2j1sB1 ARG 81 HB3 -0.04 0.04 0.06 -0.04 1.80 1.81 2j1sB1 ARG 81 HG2 -0.00 -0.18 -0.03 -0.04 1.67 1.42 2j1sB1 ARG 81 HG3 0.06 0.06 0.19 -0.04 1.67 1.94 2j1sB1 ARG 81 HD2 -0.04 0.05 -0.01 -0.04 3.22 3.17 2j1sB1 ARG 81 HD3 -0.09 0.16 -0.03 -0.04 3.22 3.22 2j1sB1 THR 82 H 0.02 0.39 0.24 -0.55 8.28 8.38 2j1sB1 THR 82 HA 0.00 0.24 0.85 -0.75 4.39 4.74 2j1sB1 THR 82 HB 0.01 0.01 0.00 -0.04 4.32 4.30 2j1sB1 THR 82 HG23 0.03 0.06 -0.12 -0.04 1.22 1.15 2j1sB1 ASP 83 H 0.02 0.11 0.17 -0.55 8.40 8.15 2j1sB1 ASP 83 HA 0.01 0.16 0.43 -0.75 4.63 4.48 2j1sB1 ASP 83 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 2j1sB1 ASP 83 HB3 0.03 -0.07 0.14 -0.04 2.70 2.75 2j1sB1 ALA 84 H -0.01 0.24 -0.15 -0.55 8.40 7.94 2j1sB1 ALA 84 HA -0.02 0.10 0.52 -0.75 4.34 4.19 2j1sB1 ALA 84 HB3 -0.04 0.04 -0.09 -0.04 1.41 1.28 2j1sB1 GLU 85 H -0.03 0.18 0.11 -0.55 8.60 8.31 2j1sB1 GLU 85 HA -0.03 0.03 0.33 -0.75 4.29 3.86 2j1sB1 GLU 85 HB2 -0.09 0.13 -0.11 -0.04 2.09 1.98 2j1sB1 GLU 85 HB3 -0.06 0.03 0.17 -0.04 1.99 2.09 2j1sB1 GLU 85 HG2 -0.06 -0.10 -0.09 -0.04 2.34 2.05 2j1sB1 GLU 85 HG3 -0.07 0.06 -0.05 -0.04 2.34 2.23 2j1sB1 THR 86 H -0.02 0.07 -0.29 -0.55 8.28 7.49 2j1sB1 THR 86 HA -0.03 0.15 0.22 -0.75 4.39 3.97 2j1sB1 THR 86 HB -0.01 0.10 0.03 -0.04 4.32 4.40 2j1sB1 THR 86 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.93 2j1sB1 GLN 87 H -0.01 -0.03 -0.34 -0.55 8.47 7.54 2j1sB1 GLN 87 HA 0.01 0.14 0.39 -0.75 4.36 4.14 2j1sB1 GLN 87 HB2 0.01 0.04 0.03 -0.04 2.15 2.19 2j1sB1 GLN 87 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 2j1sB1 GLN 87 HG2 0.00 0.10 -0.37 -0.04 2.40 2.10 2j1sB1 GLN 87 HG3 0.00 0.00 -0.08 -0.04 2.39 2.28 2j1sB1 GLN 87 HE21 -0.02 -0.08 0.00 -0.04 6.97 6.83 2j1sB1 GLN 87 HE22 -0.01 0.09 -0.08 -0.04 7.69 7.65 2j1sB1 ARG 88 H -0.03 0.38 -0.41 -0.55 8.46 7.85 2j1sB1 ARG 88 HA -0.01 0.01 0.29 -0.75 4.34 3.88 2j1sB1 ARG 88 HB2 -0.08 0.04 0.14 -0.04 1.90 1.97 2j1sB1 ARG 88 HB3 -0.07 0.16 0.07 -0.04 1.80 1.92 2j1sB1 ARG 88 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 2j1sB1 ARG 88 HG3 -0.04 -0.07 0.09 -0.04 1.67 1.61 2j1sB1 ARG 88 HD2 -0.12 0.00 0.05 -0.04 3.22 3.11 2j1sB1 ARG 88 HD3 -0.10 0.14 0.03 -0.04 3.22 3.25 2j1sB1 LEU 89 H -0.04 0.24 -0.27 -0.55 8.37 7.75 2j1sB1 LEU 89 HA -0.13 0.09 0.65 -0.75 4.35 4.22 2j1sB1 LEU 89 HB2 -0.15 -0.00 0.11 -0.04 1.64 1.56 2j1sB1 LEU 89 HB3 -0.07 0.05 0.21 -0.04 1.64 1.79 2j1sB1 LEU 89 HG -0.23 -0.03 -0.17 -0.04 1.64 1.16 2j1sB1 LEU 89 HD13 -0.79 0.00 -0.13 -0.04 0.93 -0.03 2j1sB1 LEU 89 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.58 2j1sB1 SER 90 H 0.12 0.55 0.21 -0.55 8.46 8.78 2j1sB1 SER 90 HA 0.27 0.01 0.52 -0.75 4.49 4.55 2j1sB1 SER 90 HB2 0.08 0.05 0.23 -0.04 3.95 4.27 2j1sB1 SER 90 HB3 0.08 -0.01 -0.07 -0.04 3.93 3.89 2j1sB1 ASN 91 H 0.03 0.70 0.41 -0.55 8.53 9.13 2j1sB1 ASN 91 HA 0.03 0.01 0.52 -0.75 4.76 4.57 2j1sB1 ASN 91 HB2 0.10 -0.00 0.06 -0.04 2.88 3.00 2j1sB1 ASN 91 HB3 0.12 0.07 0.17 -0.04 2.79 3.10 2j1sB1 ASN 91 HD21 0.10 0.02 -0.06 -0.04 7.03 7.05 2j1sB1 ASN 91 HD22 0.10 0.00 0.00 -0.04 7.74 7.80 2j1sB1 PHE 92 H -0.49 0.50 0.18 -0.55 8.34 7.97 2j1sB1 PHE 92 HA 0.02 0.14 1.02 -0.75 4.62 5.05 2j1sB1 PHE 92 HB2 0.04 0.08 -0.18 -0.04 3.15 3.05 2j1sB1 PHE 92 HB3 0.00 0.08 -0.27 -0.04 3.06 2.84 2j1sB1 PHE 92 HD2 -0.01 0.04 -0.48 -0.04 7.28 6.79 2j1sB1 PHE 92 HE2 -0.01 0.04 -0.31 -0.04 7.38 7.05 2j1sB1 PHE 92 HZ -0.03 -0.03 -0.20 -0.04 7.32 7.02 2j1sB1 ASP 93 H 0.23 0.64 0.32 -0.55 8.40 9.04 2j1sB1 ASP 93 HA 0.02 0.22 1.09 -0.75 4.63 5.20 2j1sB1 ASP 93 HB2 0.16 0.03 0.10 -0.04 2.71 2.96 2j1sB1 ASP 93 HB3 0.13 -0.00 -0.08 -0.04 2.70 2.70 2j1sB1 VAL 94 H 0.14 0.72 0.34 -0.55 8.24 8.89 2j1sB1 VAL 94 HA 0.24 0.32 0.98 -0.75 4.13 4.92 2j1sB1 VAL 94 HB 0.32 -0.06 0.11 -0.04 2.12 2.45 2j1sB1 VAL 94 HG13 0.25 -0.00 -0.18 -0.04 0.97 1.00 2j1sB1 VAL 94 HG23 0.34 -0.00 -0.20 -0.04 0.95 1.04 2j1sB1 ILE 95 H 0.10 0.72 0.32 -0.55 8.25 8.85 2j1sB1 ILE 95 HA -0.07 0.24 1.09 -0.75 4.18 4.69 2j1sB1 ILE 95 HB -0.04 -0.05 0.01 -0.04 1.89 1.77 2j1sB1 ILE 95 HG12 0.03 0.01 -0.20 -0.04 1.49 1.28 2j1sB1 ILE 95 HG13 0.10 -0.06 -0.40 -0.04 1.21 0.81 2j1sB1 ILE 95 HG23 -0.51 0.03 -0.05 -0.04 0.93 0.36 2j1sB1 ILE 95 HD13 0.10 0.00 -0.12 -0.04 0.88 0.82 2j1sB1 LEU 96 H -0.27 0.63 0.38 -0.55 8.37 8.57 2j1sB1 LEU 96 HA -0.16 0.38 1.04 -0.75 4.35 4.86 2j1sB1 LEU 96 HB2 -0.26 -0.05 0.14 -0.04 1.64 1.43 2j1sB1 LEU 96 HB3 -0.17 0.03 -0.06 -0.04 1.64 1.40 2j1sB1 LEU 96 HG -0.28 0.06 -0.09 -0.04 1.64 1.30 2j1sB1 LEU 96 HD13 -0.89 0.01 -0.33 -0.04 0.93 -0.32 2j1sB1 LEU 96 HD23 -0.37 0.01 -0.16 -0.04 0.89 0.33 2j1sB1 TYR 97 H 0.10 0.61 0.38 -0.55 8.29 8.83 2j1sB1 TYR 97 HA 0.01 0.30 0.92 -0.75 4.56 5.04 2j1sB1 TYR 97 HB2 0.14 -0.05 0.02 -0.04 3.06 3.14 2j1sB1 TYR 97 HB3 0.04 -0.04 -0.06 -0.04 2.98 2.87 2j1sB1 TYR 97 HD2 -0.04 -0.00 -0.49 -0.04 7.15 6.58 2j1sB1 TYR 97 HE2 -0.08 -0.00 -0.14 -0.04 6.85 6.59 2j1sB1 ASP 98 H 0.15 0.53 0.21 -0.55 8.40 8.75 2j1sB1 ASP 98 HA 0.05 0.07 0.73 -0.75 4.63 4.73 2j1sB1 ASP 98 HB2 0.03 -0.04 0.17 -0.04 2.71 2.83 2j1sB1 ASP 98 HB3 0.04 0.20 0.08 -0.04 2.70 2.97 2j1sB1 ASN 99 H 0.04 0.21 0.12 -0.55 8.53 8.35 2j1sB1 ASN 99 HA 0.08 0.13 0.27 -0.75 4.76 4.48 2j1sB1 ASN 99 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 2j1sB1 ASN 99 HB3 0.02 0.04 -0.03 -0.04 2.79 2.78 2j1sB1 ASN 99 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 2j1sB1 ASN 99 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 2j1sB1 ASN 100 H 0.07 -0.03 -0.35 -0.55 8.53 7.66 2j1sB1 ASN 100 HA 0.03 0.28 0.81 -0.75 4.76 5.13 2j1sB1 ASN 100 HB2 0.03 -0.07 0.01 -0.04 2.88 2.80 2j1sB1 ASN 100 HB3 0.01 0.06 0.12 -0.04 2.79 2.95 2j1sB1 ASN 100 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 2j1sB1 ASN 100 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 2j1sB1 ARG 101 H 0.12 0.44 -0.37 -0.55 8.46 8.09 2j1sB1 ARG 101 HA 0.06 0.05 0.18 -0.75 4.34 3.88 2j1sB1 ARG 101 HB2 -0.14 0.15 -0.22 -0.04 1.90 1.65 2j1sB1 ARG 101 HB3 -0.30 -0.02 0.13 -0.04 1.80 1.58 2j1sB1 ARG 101 HG2 -0.54 -0.01 -0.07 -0.04 1.67 1.01 2j1sB1 ARG 101 HG3 -0.23 0.02 -0.22 -0.04 1.67 1.20 2j1sB1 ARG 101 HD2 -0.29 0.02 -0.11 -0.04 3.22 2.79 2j1sB1 ARG 101 HD3 -0.51 -0.01 -0.08 -0.04 3.22 2.58 2j1sB1 ASN 102 H 0.08 -0.11 -0.37 -0.55 8.53 7.59 2j1sB1 ASN 102 HA 0.08 0.16 0.73 -0.75 4.76 4.98 2j1sB1 ASN 102 HB2 0.05 -0.12 -0.02 -0.04 2.88 2.75 2j1sB1 ASN 102 HB3 0.04 0.14 -0.05 -0.04 2.79 2.88 2j1sB1 ASN 102 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 2j1sB1 ASN 102 HD22 0.03 -0.08 -0.03 -0.04 7.74 7.62 2j1sB1 GLU 103 H 0.10 0.15 0.13 -0.55 8.60 8.43 2j1sB1 GLU 103 HA -0.30 0.18 0.58 -0.75 4.29 3.99 2j1sB1 GLU 103 HB2 0.01 0.02 0.08 -0.04 2.09 2.17 2j1sB1 GLU 103 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 2j1sB1 GLU 103 HG2 -0.11 -0.04 -0.24 -0.04 2.34 1.90 2j1sB1 GLU 103 HG3 -0.34 0.06 0.04 -0.04 2.34 2.06 2j1sB1 VAL 104 H -0.16 0.65 0.39 -0.55 8.24 8.57 2j1sB1 VAL 104 HA -0.02 0.24 1.12 -0.75 4.13 4.72 2j1sB1 VAL 104 HB -0.01 -0.01 0.10 -0.04 2.12 2.17 2j1sB1 VAL 104 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 2j1sB1 VAL 104 HG23 -0.05 0.08 -0.19 -0.04 0.95 0.76 2j1sB1 ALA 105 H -0.12 0.28 0.29 -0.55 8.40 8.30 2j1sB1 ALA 105 HA 0.05 0.10 0.40 -0.75 4.34 4.13 2j1sB1 ALA 105 HB3 0.15 0.04 0.04 -0.04 1.41 1.60 2j1sB1 LYS 106 H 0.12 0.32 0.17 -0.55 8.42 8.47 2j1sB1 LYS 106 HA 0.13 0.30 0.89 -0.75 4.32 4.89 2j1sB1 LYS 106 HB2 -0.00 0.01 -0.13 -0.04 1.87 1.71 2j1sB1 LYS 106 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 2j1sB1 LYS 106 HG2 0.08 -0.04 -0.31 -0.04 1.46 1.15 2j1sB1 LYS 106 HG3 0.08 0.05 -0.05 -0.04 1.46 1.49 2j1sB1 LYS 106 HD2 0.07 -0.00 -0.11 -0.04 1.69 1.61 2j1sB1 LYS 106 HD3 0.03 -0.00 -0.08 -0.04 1.68 1.58 2j1sB1 LYS 106 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.88 2j1sB1 LYS 106 HE3 0.05 -0.02 -0.12 -0.04 2.99 2.86 2j1sB1 LYS 107 H 0.22 0.62 0.34 -0.55 8.42 9.05 2j1sB1 LYS 107 HA 0.03 0.14 0.78 -0.75 4.32 4.52 2j1sB1 LYS 107 HB2 0.03 -0.02 0.05 -0.04 1.87 1.88 2j1sB1 LYS 107 HB3 -0.08 0.05 0.02 -0.04 1.79 1.74 2j1sB1 LYS 107 HG2 -0.13 0.07 0.06 -0.04 1.46 1.43 2j1sB1 LYS 107 HG3 -0.12 -0.06 -0.33 -0.04 1.46 0.91 2j1sB1 LYS 107 HD2 -0.87 -0.06 -0.12 -0.04 1.69 0.60 2j1sB1 LYS 107 HD3 -0.32 -0.01 -0.01 -0.04 1.68 1.31 2j1sB1 LYS 107 HE2 -0.86 -0.02 -0.14 -0.04 2.99 1.93 2j1sB1 LYS 107 HE3 -0.73 0.07 -0.24 -0.04 2.99 2.05 2j1sB1 HIS 108 H 0.06 0.18 0.17 -0.55 8.41 8.27 2j1sB1 HIS 108 HA -0.10 0.28 1.07 -0.75 4.63 5.12 2j1sB1 HIS 108 HB2 -0.03 -0.01 -0.05 -0.04 3.26 3.14 2j1sB1 HIS 108 HB3 -0.06 -0.03 0.06 -0.04 3.20 3.13 2j1sB1 HIS 108 HD2 -0.01 -0.02 -0.23 -0.04 6.97 6.67 2j1sB1 HIS 108 HE1 -0.04 -0.05 -0.13 -0.04 7.75 7.49 2j1sB1 VAL 109 H -1.04 0.81 0.31 -0.55 8.24 7.77 2j1sB1 VAL 109 HA -0.31 0.11 0.87 -0.75 4.13 4.04 2j1sB1 VAL 109 HB -2.00 0.02 -0.02 -0.04 2.12 0.07 2j1sB1 VAL 109 HG13 -0.22 -0.01 -0.29 -0.04 0.97 0.41 2j1sB1 VAL 109 HG23 -0.32 0.01 -0.26 -0.04 0.95 0.33 2j1sB1 ASN 110 H -0.10 0.17 0.13 -0.55 8.53 8.18 2j1sB1 ASN 110 HA 0.01 0.06 0.81 -0.75 4.76 4.89 2j1sB1 ASN 110 HB2 0.00 -0.02 0.22 -0.04 2.88 3.04 2j1sB1 ASN 110 HB3 0.03 0.04 0.04 -0.04 2.79 2.86 2j1sB1 ASN 110 HD21 0.05 0.02 0.01 -0.04 7.03 7.06 2j1sB1 ASN 110 HD22 0.02 0.01 0.07 -0.04 7.74 7.81 2j1sB1 ASN 111 H -0.03 0.23 0.18 -0.55 8.53 8.36 2j1sB1 ASN 111 HA 0.05 0.23 0.85 -0.75 4.76 5.14 2j1sB1 ASN 111 HB2 0.02 0.12 0.07 -0.04 2.88 3.06 2j1sB1 ASN 111 HB3 0.02 0.02 -0.18 -0.04 2.79 2.62 2j1sB1 ASN 111 HD21 0.00 -0.06 -0.15 -0.04 7.03 6.78 2j1sB1 ASN 111 HD22 0.01 0.25 -0.28 -0.04 7.74 7.67 2j1sB1 LEU 112 H 0.06 0.29 0.16 -0.55 8.37 8.33 2j1sB1 LEU 112 HA 0.02 0.02 0.74 -0.75 4.35 4.37 2j1sB1 LEU 112 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 2j1sB1 LEU 112 HB3 0.02 0.19 -0.11 -0.04 1.64 1.70 2j1sB1 LEU 112 HG 0.05 -0.08 -0.20 -0.04 1.64 1.37 2j1sB1 LEU 112 HD13 0.22 0.04 -0.19 -0.04 0.93 0.96 2j1sB1 LEU 112 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 2j1sB1 SER 113 H -0.00 0.05 0.18 -0.55 8.46 8.14 2j1sB1 SER 113 HA 0.00 0.21 0.92 -0.75 4.49 4.86 2j1sB1 SER 113 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 2j1sB1 SER 113 HB3 -0.01 0.01 0.04 -0.04 3.93 3.94 2j1sB1 GLY 114 H -0.01 0.03 0.12 -0.55 8.43 8.03 2j1sB1 GLY 114 HA2 -0.00 0.27 0.82 -0.51 4.01 4.59 2j1sB1 GLY 114 HA3 -0.01 -0.06 0.47 -0.51 4.01 3.91 2j1sB1 GLU 115 H -0.01 0.12 0.15 -0.55 8.60 8.32 2j1sB1 GLU 115 HA 0.00 0.22 0.56 -0.75 4.29 4.32 2j1sB1 GLU 115 HB2 0.03 -0.03 0.07 -0.04 2.09 2.13 2j1sB1 GLU 115 HB3 0.04 0.05 0.13 -0.04 1.99 2.18 2j1sB1 GLU 115 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 2j1sB1 GLU 115 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 2j1sB1 SER 116 H -0.05 0.09 -0.11 -0.55 8.46 7.83 2j1sB1 SER 116 HA -0.12 0.28 0.74 -0.75 4.49 4.64 2j1sB1 SER 116 HB2 -0.68 0.08 -0.08 -0.04 3.95 3.23 2j1sB1 SER 116 HB3 -0.41 0.03 -0.20 -0.04 3.93 3.31 2j1sB1 VAL 117 H -0.10 0.66 0.35 -0.55 8.24 8.60 2j1sB1 VAL 117 HA -0.05 0.09 0.69 -0.75 4.13 4.11 2j1sB1 VAL 117 HB 0.02 0.01 0.02 -0.04 2.12 2.13 2j1sB1 VAL 117 HG13 0.14 0.01 -0.07 -0.04 0.97 1.02 2j1sB1 VAL 117 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 2j1sB1 SER 118 H -0.03 0.20 0.18 -0.55 8.46 8.26 2j1sB1 SER 118 HA 0.02 0.00 1.11 -0.75 4.49 4.87 2j1sB1 SER 118 HB2 -0.02 0.00 0.05 -0.04 3.95 3.93 2j1sB1 SER 118 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 2j1sB1 LEU 119 H 0.07 0.76 0.41 -0.55 8.37 9.06 2j1sB1 LEU 119 HA -0.08 0.16 0.89 -0.75 4.35 4.57 2j1sB1 LEU 119 HB2 0.10 0.01 -0.00 -0.04 1.64 1.71 2j1sB1 LEU 119 HB3 -0.29 0.01 -0.03 -0.04 1.64 1.30 2j1sB1 LEU 119 HG 0.05 -0.09 -0.42 -0.04 1.64 1.13 2j1sB1 LEU 119 HD13 0.14 0.00 -0.15 -0.04 0.93 0.88 2j1sB1 LEU 119 HD23 -0.08 0.05 -0.11 -0.04 0.89 0.70 2j1sB1 ASP 120 H -0.20 0.24 0.10 -0.55 8.40 7.99 2j1sB1 ASP 120 HA 0.04 0.25 0.85 -0.75 4.63 5.02 2j1sB1 ASP 120 HB2 -0.02 -0.01 -0.14 -0.04 2.71 2.50 2j1sB1 ASP 120 HB3 -0.06 0.03 0.13 -0.04 2.70 2.75 2j1sB1 PHE 121 H 0.25 0.71 0.10 -0.55 8.34 8.85 2j1sB1 PHE 121 HA 0.02 0.13 0.64 -0.75 4.62 4.66 2j1sB1 PHE 121 HB2 0.04 0.16 -0.07 -0.04 3.15 3.23 2j1sB1 PHE 121 HB3 0.02 -0.03 0.10 -0.04 3.06 3.11 2j1sB1 PHE 121 HD2 0.03 0.08 -0.13 -0.04 7.28 7.23 2j1sB1 PHE 121 HE2 0.04 -0.05 -0.24 -0.04 7.38 7.09 2j1sB1 PHE 121 HZ 0.04 0.04 -0.15 -0.04 7.32 7.21 2j1sB1 LYS 122 H 0.09 -0.01 -0.15 -0.55 8.42 7.80 2j1sB1 LYS 122 HA 0.05 -0.01 0.27 -0.75 4.32 3.87 2j1sB1 LYS 122 HB2 0.05 0.13 -0.28 -0.04 1.87 1.72 2j1sB1 LYS 122 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 2j1sB1 LYS 122 HG2 -0.01 0.06 -0.23 -0.04 1.46 1.24 2j1sB1 LYS 122 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.35 2j1sB1 LYS 122 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2j1sB1 LYS 122 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2j1sB1 LYS 122 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2j1sB1 LYS 122 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2j1sB1 GLU 123 H 0.10 0.16 -0.11 -0.55 8.60 8.20 2j1sB1 GLU 123 HA 0.07 0.02 -0.05 -0.75 4.29 3.57 2j1sB1 GLU 123 HB2 0.04 0.17 0.03 -0.04 2.09 2.29 2j1sB1 GLU 123 HB3 0.04 -0.06 0.13 -0.04 1.99 2.06 2j1sB1 GLU 123 HG2 0.05 0.27 0.03 -0.04 2.34 2.65 2j1sB1 GLU 123 HG3 0.05 -0.16 -0.31 -0.04 2.34 1.88 2j1sB1 LYS 124 H 0.10 0.35 -0.27 -0.55 8.42 8.05 2j1sB1 LYS 124 HA 0.04 0.00 0.45 -0.75 4.32 4.06 2j1sB1 LYS 124 HB2 0.11 0.03 0.10 -0.04 1.87 2.07 2j1sB1 LYS 124 HB3 0.02 -0.02 -0.21 -0.04 1.79 1.54 2j1sB1 LYS 124 HG2 0.08 0.09 0.06 -0.04 1.46 1.65 2j1sB1 LYS 124 HG3 0.13 -0.07 0.03 -0.04 1.46 1.51 2j1sB1 LYS 124 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 2j1sB1 LYS 124 HD3 0.03 -0.07 0.09 -0.04 1.68 1.69 2j1sB1 LYS 124 HE2 0.05 -0.02 0.05 -0.04 2.99 3.04 2j1sB1 LYS 124 HE3 0.04 0.13 0.11 -0.04 2.99 3.24 2j1sB1 GLY 125 H 0.02 0.08 0.21 -0.55 8.43 8.19 2j1sB1 GLY 125 HA2 -0.00 0.40 0.68 -0.51 4.01 4.58 2j1sB1 GLY 125 HA3 0.00 -0.07 0.37 -0.51 4.01 3.80 2j1sB1 ALA 126 H -0.03 0.66 0.37 -0.55 8.40 8.86 2j1sB1 ALA 126 HA -0.01 -0.03 0.44 -0.75 4.34 3.99 2j1sB1 ALA 126 HB3 -0.05 0.04 -0.14 -0.04 1.41 1.21 2j1sB1 ARG 127 H -0.04 0.49 0.36 -0.55 8.46 8.72 2j1sB1 ARG 127 HA -0.18 0.34 0.88 -0.75 4.34 4.62 2j1sB1 ARG 127 HB2 -0.21 -0.10 -0.34 -0.04 1.90 1.21 2j1sB1 ARG 127 HB3 -0.34 0.06 -0.20 -0.04 1.80 1.28 2j1sB1 ARG 127 HG2 -1.44 0.02 -0.35 -0.04 1.67 -0.15 2j1sB1 ARG 127 HG3 -0.42 -0.07 -0.13 -0.04 1.67 1.01 2j1sB1 ARG 127 HD2 -0.22 -0.03 -0.31 -0.04 3.22 2.62 2j1sB1 ARG 127 HD3 -0.35 0.04 -0.17 -0.04 3.22 2.69 2j1sB1 TYR 128 H 0.08 0.41 0.29 -0.55 8.29 8.53 2j1sB1 TYR 128 HA -0.03 0.38 1.15 -0.75 4.56 5.31 2j1sB1 TYR 128 HB2 0.12 -0.10 0.02 -0.04 3.06 3.06 2j1sB1 TYR 128 HB3 -0.02 0.07 -0.04 -0.04 2.98 2.95 2j1sB1 TYR 128 HD2 -0.02 0.05 -0.17 -0.04 7.15 6.97 2j1sB1 TYR 128 HE2 -0.05 0.03 -0.12 -0.04 6.85 6.67 2j1sB1 ILE 129 H 0.08 0.55 0.27 -0.55 8.25 8.61 2j1sB1 ILE 129 HA 0.04 0.31 0.97 -0.75 4.18 4.75 2j1sB1 ILE 129 HB 0.12 -0.03 0.08 -0.04 1.89 2.02 2j1sB1 ILE 129 HG12 -0.13 0.01 -0.15 -0.04 1.49 1.19 2j1sB1 ILE 129 HG13 -0.02 -0.05 -0.61 -0.04 1.21 0.49 2j1sB1 ILE 129 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.78 2j1sB1 ILE 129 HD13 0.01 0.01 -0.21 -0.04 0.88 0.64 2j1sB1 LYS 130 H 0.13 0.73 0.32 -0.55 8.42 9.05 2j1sB1 LYS 130 HA 0.24 0.27 1.16 -0.75 4.32 5.23 2j1sB1 LYS 130 HB2 0.12 -0.05 -0.09 -0.04 1.87 1.81 2j1sB1 LYS 130 HB3 0.24 -0.03 0.08 -0.04 1.79 2.04 2j1sB1 LYS 130 HG2 0.18 -0.03 -0.38 -0.04 1.46 1.19 2j1sB1 LYS 130 HG3 0.16 0.10 -0.07 -0.04 1.46 1.61 2j1sB1 LYS 130 HD2 -0.33 -0.02 -0.14 -0.04 1.69 1.16 2j1sB1 LYS 130 HD3 0.06 -0.03 -0.14 -0.04 1.68 1.53 2j1sB1 LYS 130 HE2 -0.16 0.01 -0.14 -0.04 2.99 2.66 2j1sB1 LYS 130 HE3 -0.67 -0.03 -0.15 -0.04 2.99 2.09 2j1sB1 VAL 131 H 0.50 0.67 0.36 -0.55 8.24 9.21 2j1sB1 VAL 131 HA 0.29 0.28 0.99 -0.75 4.13 4.93 2j1sB1 VAL 131 HB 0.31 -0.07 0.14 -0.04 2.12 2.46 2j1sB1 VAL 131 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.69 2j1sB1 VAL 131 HG23 0.26 -0.00 -0.15 -0.04 0.95 1.02 2j1sB1 LYS 132 H 0.28 0.75 0.24 -0.55 8.42 9.13 2j1sB1 LYS 132 HA 0.31 0.18 1.07 -0.75 4.32 5.13 2j1sB1 LYS 132 HB2 0.20 -0.06 -0.15 -0.04 1.87 1.82 2j1sB1 LYS 132 HB3 0.19 -0.08 0.07 -0.04 1.79 1.93 2j1sB1 LYS 132 HG2 0.18 0.12 -0.31 -0.04 1.46 1.41 2j1sB1 LYS 132 HG3 0.26 0.09 -0.05 -0.04 1.46 1.72 2j1sB1 LYS 132 HD2 0.11 0.03 -0.07 -0.04 1.69 1.72 2j1sB1 LYS 132 HD3 0.05 -0.05 -0.09 -0.04 1.68 1.55 2j1sB1 LYS 132 HE2 0.12 -0.06 -0.09 -0.04 2.99 2.92 2j1sB1 LYS 132 HE3 0.11 0.01 -0.10 -0.04 2.99 2.97 2j1sB1 LEU 133 H 0.18 0.45 0.22 -0.55 8.37 8.68 2j1sB1 LEU 133 HA 0.20 0.09 0.76 -0.75 4.35 4.64 2j1sB1 LEU 133 HB2 0.10 -0.09 0.17 -0.04 1.64 1.78 2j1sB1 LEU 133 HB3 0.10 0.06 0.17 -0.04 1.64 1.93 2j1sB1 LEU 133 HG 0.05 -0.07 0.00 -0.04 1.64 1.58 2j1sB1 LEU 133 HD13 0.00 0.02 -0.09 -0.04 0.93 0.83 2j1sB1 LEU 133 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 2j1sB1 LEU 134 H 0.16 0.69 0.49 -0.55 8.37 9.17 2j1sB1 LEU 134 HA 0.12 0.12 0.75 -0.75 4.35 4.60 2j1sB1 LEU 134 HB2 0.16 0.14 0.13 -0.04 1.64 2.03 2j1sB1 LEU 134 HB3 0.12 -0.07 0.10 -0.04 1.64 1.74 2j1sB1 LEU 134 HG 0.20 0.01 -0.07 -0.04 1.64 1.73 2j1sB1 LEU 134 HD13 0.25 -0.03 -0.13 -0.04 0.93 0.98 2j1sB1 LEU 134 HD23 0.13 0.01 -0.16 -0.04 0.89 0.83 2j1sB1 THR 135 H 0.10 0.18 0.09 -0.55 8.28 8.11 2j1sB1 THR 135 HA 0.06 0.08 0.83 -0.75 4.39 4.61 2j1sB1 THR 135 HB 0.06 0.03 0.17 -0.04 4.32 4.54 2j1sB1 THR 135 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2j1sB1 SER 136 H 0.06 0.14 0.11 -0.55 8.46 8.22 2j1sB1 SER 136 HA 0.06 0.05 0.71 -0.75 4.49 4.55 2j1sB1 SER 136 HB2 0.05 0.00 0.10 -0.04 3.95 4.05 2j1sB1 SER 136 HB3 0.05 0.01 0.10 -0.04 3.93 4.05 2j1sB1 GLY 137 H 0.04 0.67 0.19 -0.55 8.43 8.78 2j1sB1 GLY 137 HA2 0.03 0.06 0.09 -0.51 4.01 3.68 2j1sB1 GLY 137 HA3 0.03 0.07 0.43 -0.51 4.01 4.02 2j1sB1 VAL 138 H 0.03 0.19 -0.10 -0.55 8.24 7.81 2j1sB1 VAL 138 HA 0.02 0.17 0.82 -0.75 4.13 4.39 2j1sB1 VAL 138 HB 0.03 0.03 0.08 -0.04 2.12 2.22 2j1sB1 VAL 138 HG13 -0.00 0.06 -0.05 -0.04 0.97 0.94 2j1sB1 VAL 138 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 2j1sB1 PRO 139 HA 0.02 0.11 0.44 -0.51 4.44 4.50 2j1sB1 PRO 139 HB2 -0.12 -0.02 -0.08 -0.04 2.28 2.02 2j1sB1 PRO 139 HB3 0.15 0.30 -0.05 -0.04 2.02 2.37 2j1sB1 PRO 139 HG2 0.12 0.01 -0.01 -0.04 2.03 2.11 2j1sB1 PRO 139 HG3 0.10 -0.04 -0.18 -0.04 2.03 1.87 2j1sB1 PRO 139 HD2 -0.00 0.09 0.17 -0.04 3.68 3.89 2j1sB1 PRO 139 HD3 0.03 0.21 0.16 -0.04 3.65 4.01 2j1sB1 LEU 140 H -0.02 0.07 0.17 -0.55 8.37 8.04 2j1sB1 LEU 140 HA -0.09 0.22 0.78 -0.75 4.35 4.50 2j1sB1 LEU 140 HB2 -0.00 0.07 -0.08 -0.04 1.64 1.59 2j1sB1 LEU 140 HB3 -0.01 -0.10 0.06 -0.04 1.64 1.56 2j1sB1 LEU 140 HG -0.06 -0.04 -0.39 -0.04 1.64 1.11 2j1sB1 LEU 140 HD13 -0.15 0.01 -0.16 -0.04 0.93 0.59 2j1sB1 LEU 140 HD23 0.14 0.01 -0.28 -0.04 0.89 0.71 2j1sB1 SER 141 H -0.16 0.28 0.02 -0.55 8.46 8.07 2j1sB1 SER 141 HA -0.09 0.18 0.42 -0.75 4.49 4.25 2j1sB1 SER 141 HB2 -0.20 -0.06 0.07 -0.04 3.95 3.72 2j1sB1 SER 141 HB3 -0.07 -0.00 -0.03 -0.04 3.93 3.78 2j1sB1 LEU 142 H -0.15 0.20 0.02 -0.55 8.37 7.89 2j1sB1 LEU 142 HA -0.18 0.19 0.89 -0.75 4.35 4.49 2j1sB1 LEU 142 HB2 -0.54 -0.04 0.01 -0.04 1.64 1.03 2j1sB1 LEU 142 HB3 -0.44 0.06 -0.10 -0.04 1.64 1.12 2j1sB1 LEU 142 HG -0.29 -0.12 -0.46 -0.04 1.64 0.73 2j1sB1 LEU 142 HD13 -0.81 0.00 -0.13 -0.04 0.93 -0.05 2j1sB1 LEU 142 HD23 -0.30 0.03 -0.11 -0.04 0.89 0.47 2j1sB1 ALA 143 H -0.06 0.52 0.10 -0.55 8.40 8.42 2j1sB1 ALA 143 HA -0.06 0.08 0.63 -0.75 4.34 4.23 2j1sB1 ALA 143 HB3 0.00 -0.00 -0.30 -0.04 1.41 1.07 2j1sB1 GLU 144 H -0.05 0.24 0.11 -0.55 8.60 8.35 2j1sB1 GLU 144 HA -0.11 0.14 0.48 -0.75 4.29 4.05 2j1sB1 GLU 144 HB2 -0.22 0.32 -0.27 -0.04 2.09 1.88 2j1sB1 GLU 144 HB3 -0.35 -0.16 -0.15 -0.04 1.99 1.28 2j1sB1 GLU 144 HG2 -0.23 -0.13 -0.30 -0.04 2.34 1.64 2j1sB1 GLU 144 HG3 -0.05 0.03 -0.22 -0.04 2.34 2.06 2j1sB1 VAL 145 H -0.06 0.88 0.28 -0.55 8.24 8.78 2j1sB1 VAL 145 HA 0.08 0.30 0.85 -0.75 4.13 4.60 2j1sB1 VAL 145 HB -0.05 0.03 0.06 -0.04 2.12 2.12 2j1sB1 VAL 145 HG13 0.19 -0.02 -0.22 -0.04 0.97 0.88 2j1sB1 VAL 145 HG23 -0.56 -0.03 -0.15 -0.04 0.95 0.17 2j1sB1 GLU 146 H 0.19 0.60 0.26 -0.55 8.60 9.11 2j1sB1 GLU 146 HA -0.03 0.12 0.89 -0.75 4.29 4.51 2j1sB1 GLU 146 HB2 0.32 -0.06 0.06 -0.04 2.09 2.36 2j1sB1 GLU 146 HB3 -0.14 0.02 0.01 -0.04 1.99 1.83 2j1sB1 GLU 146 HG2 0.03 0.04 -0.14 -0.04 2.34 2.24 2j1sB1 GLU 146 HG3 0.16 -0.02 -0.26 -0.04 2.34 2.17 2j1sB1 VAL 147 H -0.32 0.08 0.20 -0.55 8.24 7.66 2j1sB1 VAL 147 HA 0.00 0.31 1.07 -0.75 4.13 4.76 2j1sB1 VAL 147 HB -0.05 -0.13 0.02 -0.04 2.12 1.91 2j1sB1 VAL 147 HG13 0.02 0.03 -0.20 -0.04 0.97 0.78 2j1sB1 VAL 147 HG23 0.08 0.01 -0.32 -0.04 0.95 0.68 2j1sB1 PHE 148 H 0.19 0.74 0.30 -0.55 8.34 9.02 2j1sB1 PHE 148 HA 0.06 0.27 0.99 -0.75 4.62 5.18 2j1sB1 PHE 148 HB2 0.06 0.04 0.08 -0.04 3.15 3.29 2j1sB1 PHE 148 HB3 0.05 -0.07 0.06 -0.04 3.06 3.06 2j1sB1 PHE 148 HD2 0.06 0.06 -0.39 -0.04 7.28 6.97 2j1sB1 PHE 148 HE2 0.07 0.08 -0.24 -0.04 7.38 7.25 2j1sB1 PHE 148 HZ 0.07 -0.01 -0.12 -0.04 7.32 7.22 2j1sB1 ARG 149 H 0.18 0.14 0.20 -0.55 8.46 8.43 2j1sB1 ARG 149 HA 0.08 0.38 0.44 -0.75 4.34 4.49 2j1sB1 ARG 149 HB2 0.08 -0.05 0.11 -0.04 1.90 2.00 2j1sB1 ARG 149 HB3 0.06 -0.01 0.05 -0.04 1.80 1.86 2j1sB1 ARG 149 HG2 0.04 0.15 0.09 -0.04 1.67 1.91 2j1sB1 ARG 149 HG3 0.06 -0.02 0.09 -0.04 1.67 1.76 2j1sB1 ARG 149 HD2 0.04 -0.02 0.05 -0.04 3.22 3.25 2j1sB1 ARG 149 HD3 0.03 -0.02 0.06 -0.04 3.22 3.25 2j1sB1 GLU 150 H 0.13 0.09 -0.14 -0.55 8.60 8.14 2j1sB1 GLU 150 HA 0.07 0.08 0.35 -0.75 4.29 4.03 2j1sB1 GLU 150 HB2 0.04 0.08 0.04 -0.04 2.09 2.20 2j1sB1 GLU 150 HB3 0.05 0.01 -0.06 -0.04 1.99 1.95 2j1sB1 GLU 150 HG2 0.04 -0.00 -0.02 -0.04 2.34 2.31 2j1sB1 GLU 150 HG3 0.07 -0.17 -0.00 -0.04 2.34 2.20