============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 10 0.840 -39.807 -22.162 -18.802 -99.200 -91.000 PHE 27 1.000 -36.871 -35.727 -21.487 -99.200 -91.000 PHE 29 1.000 -40.840 -31.277 -20.078 -99.200 -91.000 TYR 55 0.840 -39.269 -43.534 -10.592 -99.200 -91.000 HIS 58 0.900 -47.840 -31.557 -7.814 -99.200 -91.000 TRP 59 1.040 -45.360 -27.012 -13.320 -99.200 -91.000 TRP6 59 1.020 -44.716 -28.944 -14.526 -99.200 -91.000 PHE 75 1.000 -43.629 -35.227 -25.654 -99.200 -91.000 TRP 80 1.040 -53.154 -32.423 -25.588 -99.200 -91.000 TRP6 80 1.020 -50.830 -32.202 -25.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k8rB1 ASN 22 HA 0.02 -0.03 0.11 -0.75 4.76 4.11 3k8rB1 ASN 22 HB2 0.00 -0.01 -0.04 -0.04 2.88 2.79 3k8rB1 ASN 22 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 3k8rB1 ASN 22 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 3k8rB1 ASN 22 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 3k8rB1 GLU 23 H 0.08 0.22 0.08 -0.55 8.60 8.44 3k8rB1 GLU 23 HA 0.05 0.20 0.83 -0.75 4.29 4.61 3k8rB1 GLU 23 HB2 0.05 -0.04 -0.05 -0.04 2.09 2.02 3k8rB1 GLU 23 HB3 0.36 -0.05 -0.07 -0.04 1.99 2.20 3k8rB1 GLU 23 HG2 -0.13 -0.10 -0.00 -0.04 2.34 2.07 3k8rB1 GLU 23 HG3 0.11 0.14 0.07 -0.04 2.34 2.62 3k8rB1 PRO 24 HA 0.03 0.01 0.58 -0.51 4.44 4.55 3k8rB1 PRO 24 HB2 0.02 -0.01 -0.10 -0.04 2.28 2.14 3k8rB1 PRO 24 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 3k8rB1 PRO 24 HG2 0.03 0.01 0.06 -0.04 2.03 2.10 3k8rB1 PRO 24 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 3k8rB1 PRO 24 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 3k8rB1 PRO 24 HD3 0.02 0.17 0.14 -0.04 3.65 3.94 3k8rB1 ARG 25 H -0.02 0.02 0.18 -0.55 8.46 8.09 3k8rB1 ARG 25 HA -0.18 0.21 0.79 -0.75 4.34 4.41 3k8rB1 ARG 25 HB2 -0.17 0.11 -0.30 -0.04 1.90 1.49 3k8rB1 ARG 25 HB3 -0.16 -0.01 -0.02 -0.04 1.80 1.57 3k8rB1 ARG 25 HG2 -0.38 0.11 -0.17 -0.04 1.67 1.19 3k8rB1 ARG 25 HG3 -0.98 -0.03 -0.21 -0.04 1.67 0.41 3k8rB1 ARG 25 HD2 -1.05 -0.22 -0.07 -0.04 3.22 1.84 3k8rB1 ARG 25 HD3 -0.40 0.09 -0.13 -0.04 3.22 2.75 3k8rB1 ALA 26 H -0.10 0.66 0.23 -0.55 8.40 8.65 3k8rB1 ALA 26 HA -0.00 -0.05 0.33 -0.75 4.34 3.85 3k8rB1 ALA 26 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 3k8rB1 ALA 27 H -0.01 0.55 0.45 -0.55 8.40 8.84 3k8rB1 ALA 27 HA -0.04 0.12 0.80 -0.75 4.34 4.47 3k8rB1 ALA 27 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 3k8rB1 LYS 28 H 0.00 0.35 0.30 -0.55 8.42 8.52 3k8rB1 LYS 28 HA -0.02 0.18 0.75 -0.75 4.32 4.48 3k8rB1 LYS 28 HB2 0.00 -0.09 0.02 -0.04 1.87 1.76 3k8rB1 LYS 28 HB3 -0.01 0.02 0.01 -0.04 1.79 1.78 3k8rB1 LYS 28 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 3k8rB1 LYS 28 HG3 -0.01 -0.02 -0.47 -0.04 1.46 0.91 3k8rB1 LYS 28 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.54 3k8rB1 LYS 28 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 3k8rB1 LYS 28 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 3k8rB1 LYS 28 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 3k8rB1 ALA 29 H -0.02 0.33 0.17 -0.55 8.40 8.33 3k8rB1 ALA 29 HA 0.03 0.25 0.91 -0.75 4.34 4.77 3k8rB1 ALA 29 HB3 -0.02 0.01 -0.17 -0.04 1.41 1.19 3k8rB1 ARG 30 H 0.02 0.52 0.30 -0.55 8.46 8.75 3k8rB1 ARG 30 HA 0.03 0.23 0.60 -0.75 4.34 4.45 3k8rB1 ARG 30 HB2 0.02 0.00 0.13 -0.04 1.90 2.01 3k8rB1 ARG 30 HB3 0.00 0.06 -0.16 -0.04 1.80 1.66 3k8rB1 ARG 30 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.65 3k8rB1 ARG 30 HG3 -0.03 -0.08 -0.37 -0.04 1.67 1.15 3k8rB1 ARG 30 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.11 3k8rB1 ARG 30 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.10 3k8rB1 TYR 31 H 0.15 0.24 0.16 -0.55 8.29 8.28 3k8rB1 TYR 31 HA -0.02 0.24 1.06 -0.75 4.56 5.09 3k8rB1 TYR 31 HB2 0.10 0.10 -0.17 -0.04 3.06 3.06 3k8rB1 TYR 31 HB3 0.06 -0.04 -0.05 -0.04 2.98 2.91 3k8rB1 TYR 31 HD2 -0.01 -0.02 -0.25 -0.04 7.15 6.83 3k8rB1 TYR 31 HE2 -0.03 -0.01 -0.21 -0.04 6.85 6.55 3k8rB1 ASP 32 H -0.42 0.93 0.26 -0.55 8.40 8.62 3k8rB1 ASP 32 HA -0.19 0.10 0.77 -0.75 4.63 4.56 3k8rB1 ASP 32 HB2 -0.15 0.08 0.03 -0.04 2.71 2.62 3k8rB1 ASP 32 HB3 -0.25 -0.02 0.15 -0.04 2.70 2.55 3k8rB1 ARG 33 H -0.17 0.24 0.15 -0.55 8.46 8.14 3k8rB1 ARG 33 HA -0.23 0.10 0.37 -0.75 4.34 3.83 3k8rB1 ARG 33 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.90 3k8rB1 ARG 33 HB3 0.04 0.04 0.03 -0.04 1.80 1.86 3k8rB1 ARG 33 HG2 0.24 0.01 -0.02 -0.04 1.67 1.86 3k8rB1 ARG 33 HG3 0.05 0.06 0.09 -0.04 1.67 1.82 3k8rB1 ARG 33 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 3k8rB1 ARG 33 HD3 0.09 -0.03 0.00 -0.04 3.22 3.25 3k8rB1 SER 34 H -0.10 0.04 -0.08 -0.55 8.46 7.78 3k8rB1 SER 34 HA -0.04 0.10 0.39 -0.75 4.49 4.18 3k8rB1 SER 34 HB2 -0.05 0.01 0.10 -0.04 3.95 3.97 3k8rB1 SER 34 HB3 -0.07 -0.09 0.08 -0.04 3.93 3.81 3k8rB1 SER 35 H -0.13 0.01 -0.23 -0.55 8.46 7.56 3k8rB1 SER 35 HA -0.06 0.19 0.57 -0.75 4.49 4.43 3k8rB1 SER 35 HB2 -0.07 0.05 0.04 -0.04 3.95 3.93 3k8rB1 SER 35 HB3 -0.07 -0.04 -0.02 -0.04 3.93 3.76 3k8rB1 ALA 36 H -0.19 0.15 -0.54 -0.55 8.40 7.27 3k8rB1 ALA 36 HA -0.18 -0.01 0.30 -0.75 4.34 3.70 3k8rB1 ALA 36 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 3k8rB1 ARG 37 H -0.39 0.26 -0.03 -0.55 8.46 7.76 3k8rB1 ARG 37 HA -0.10 0.25 0.85 -0.75 4.34 4.59 3k8rB1 ARG 37 HB2 -0.16 -0.14 -0.18 -0.04 1.90 1.37 3k8rB1 ARG 37 HB3 -0.15 0.01 -0.20 -0.04 1.80 1.42 3k8rB1 ARG 37 HG2 -0.09 0.34 -0.55 -0.04 1.67 1.33 3k8rB1 ARG 37 HG3 -0.09 -0.07 -0.20 -0.04 1.67 1.27 3k8rB1 ARG 37 HD2 -0.08 -0.09 -0.37 -0.04 3.22 2.63 3k8rB1 ARG 37 HD3 -0.06 0.10 -0.17 -0.04 3.22 3.05 3k8rB1 VAL 38 H -0.38 0.67 0.31 -0.55 8.24 8.29 3k8rB1 VAL 38 HA -0.02 0.23 0.98 -0.75 4.13 4.56 3k8rB1 VAL 38 HB -1.43 -0.04 0.19 -0.04 2.12 0.80 3k8rB1 VAL 38 HG13 0.14 0.00 -0.14 -0.04 0.97 0.94 3k8rB1 VAL 38 HG23 -0.11 0.01 0.00 -0.04 0.95 0.81 3k8rB1 ILE 39 H -0.04 0.48 0.24 -0.55 8.25 8.37 3k8rB1 ILE 39 HA -0.02 0.20 0.96 -0.75 4.18 4.57 3k8rB1 ILE 39 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 3k8rB1 ILE 39 HG12 -0.07 0.05 -0.19 -0.04 1.49 1.24 3k8rB1 ILE 39 HG13 -0.11 -0.03 -0.32 -0.04 1.21 0.71 3k8rB1 ILE 39 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.67 3k8rB1 ILE 39 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.66 3k8rB1 VAL 40 H 0.13 0.98 0.40 -0.55 8.24 9.20 3k8rB1 VAL 40 HA 0.09 0.23 1.11 -0.75 4.13 4.81 3k8rB1 VAL 40 HB 0.30 -0.04 0.16 -0.04 2.12 2.50 3k8rB1 VAL 40 HG13 0.11 -0.00 -0.19 -0.04 0.97 0.85 3k8rB1 VAL 40 HG23 0.32 0.01 -0.15 -0.04 0.95 1.08 3k8rB1 ASP 41 H 0.04 0.59 0.23 -0.55 8.40 8.71 3k8rB1 ASP 41 HA 0.05 0.15 0.83 -0.75 4.63 4.90 3k8rB1 ASP 41 HB2 0.02 -0.09 0.19 -0.04 2.71 2.79 3k8rB1 ASP 41 HB3 0.02 0.09 0.02 -0.04 2.70 2.78 3k8rB1 LEU 42 H 0.06 0.71 0.31 -0.55 8.37 8.90 3k8rB1 LEU 42 HA 0.02 0.09 0.48 -0.75 4.35 4.18 3k8rB1 LEU 42 HB2 0.04 -0.08 0.01 -0.04 1.64 1.57 3k8rB1 LEU 42 HB3 0.02 -0.15 0.03 -0.04 1.64 1.50 3k8rB1 LEU 42 HG 0.10 0.09 -0.25 -0.04 1.64 1.53 3k8rB1 LEU 42 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 3k8rB1 LEU 42 HD23 0.05 -0.01 -0.35 -0.04 0.89 0.53 3k8rB1 GLU 43 H -0.01 0.45 0.32 -0.55 8.60 8.82 3k8rB1 GLU 43 HA -0.01 0.10 0.37 -0.75 4.29 4.01 3k8rB1 GLU 43 HB2 -0.04 0.30 0.19 -0.04 2.09 2.49 3k8rB1 GLU 43 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 3k8rB1 GLU 43 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.36 3k8rB1 GLU 43 HG3 -0.03 -0.00 0.08 -0.04 2.34 2.35 3k8rB1 ASN 44 H 0.01 -0.03 -0.32 -0.55 8.53 7.64 3k8rB1 ASN 44 HA 0.01 0.25 0.82 -0.75 4.76 5.08 3k8rB1 ASN 44 HB2 0.01 0.05 0.13 -0.04 2.88 3.04 3k8rB1 ASN 44 HB3 0.01 0.04 0.00 -0.04 2.79 2.80 3k8rB1 ASN 44 HD21 0.02 0.01 -0.06 -0.04 7.03 6.97 3k8rB1 ASN 44 HD22 0.02 0.08 -0.08 -0.04 7.74 7.72 3k8rB1 GLY 45 H 0.01 0.39 -0.28 -0.55 8.43 8.00 3k8rB1 GLY 45 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 3k8rB1 GLY 45 HA3 0.01 0.12 0.53 -0.51 4.01 4.17 3k8rB1 CYS 46 H 0.03 -0.09 -0.26 -0.55 8.50 7.63 3k8rB1 CYS 46 HA 0.04 0.23 0.83 -0.75 4.58 4.93 3k8rB1 CYS 46 HB2 0.05 -0.11 -0.04 -0.04 2.97 2.83 3k8rB1 CYS 46 HB3 0.07 0.07 0.05 -0.04 2.97 3.12 3k8rB1 THR 47 H 0.08 0.27 0.21 -0.55 8.28 8.29 3k8rB1 THR 47 HA 0.10 0.24 1.06 -0.75 4.39 5.03 3k8rB1 THR 47 HB 0.05 -0.02 0.01 -0.04 4.32 4.32 3k8rB1 THR 47 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.05 3k8rB1 PHE 48 H 0.22 0.72 0.36 -0.55 8.34 9.08 3k8rB1 PHE 48 HA 0.09 0.16 0.83 -0.75 4.62 4.94 3k8rB1 PHE 48 HB2 0.08 0.00 -0.09 -0.04 3.15 3.10 3k8rB1 PHE 48 HB3 0.12 -0.05 0.06 -0.04 3.06 3.15 3k8rB1 PHE 48 HD2 0.19 -0.05 -0.08 -0.04 7.28 7.29 3k8rB1 PHE 48 HE2 0.10 -0.02 -0.08 -0.04 7.38 7.33 3k8rB1 PHE 48 HZ 0.15 0.12 -0.03 -0.04 7.32 7.52 3k8rB1 ALA 49 H -0.52 0.30 0.20 -0.55 8.40 7.83 3k8rB1 ALA 49 HA -0.11 0.40 1.07 -0.75 4.34 4.95 3k8rB1 ALA 49 HB3 -0.11 -0.02 -0.07 -0.04 1.41 1.16 3k8rB1 PHE 50 H -0.31 0.44 0.29 -0.55 8.34 8.21 3k8rB1 PHE 50 HA -0.12 0.21 0.67 -0.75 4.62 4.62 3k8rB1 PHE 50 HB2 0.11 0.09 0.00 -0.04 3.15 3.31 3k8rB1 PHE 50 HB3 -0.02 0.08 -0.13 -0.04 3.06 2.95 3k8rB1 PHE 50 HD2 0.18 0.05 -0.35 -0.04 7.28 7.12 3k8rB1 PHE 50 HE2 0.23 -0.01 -0.11 -0.04 7.38 7.45 3k8rB1 PHE 50 HZ 0.47 -0.02 -0.10 -0.04 7.32 7.62 3k8rB1 PRO 51 HA -0.00 0.29 0.81 -0.51 4.44 5.02 3k8rB1 PRO 51 HB2 0.02 -0.05 -0.00 -0.04 2.28 2.21 3k8rB1 PRO 51 HB3 0.00 0.13 0.14 -0.04 2.02 2.25 3k8rB1 PRO 51 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 3k8rB1 PRO 51 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 3k8rB1 PRO 51 HD2 0.09 0.13 0.22 -0.04 3.68 4.08 3k8rB1 PRO 51 HD3 0.01 0.14 0.09 -0.04 3.65 3.85 3k8rB1 PRO 52 HA 0.28 0.06 0.21 -0.51 4.44 4.48 3k8rB1 PRO 52 HB2 -0.08 0.05 -0.06 -0.04 2.28 2.15 3k8rB1 PRO 52 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 3k8rB1 PRO 52 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 3k8rB1 PRO 52 HG3 0.07 0.01 -0.06 -0.04 2.03 2.01 3k8rB1 PRO 52 HD2 0.08 0.20 0.16 -0.04 3.68 4.08 3k8rB1 PRO 52 HD3 0.10 0.11 0.18 -0.04 3.65 4.00 3k8rB1 ARG 53 H 0.04 0.16 -0.45 -0.55 8.46 7.66 3k8rB1 ARG 53 HA 0.06 0.17 0.70 -0.75 4.34 4.52 3k8rB1 ARG 53 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 3k8rB1 ARG 53 HB3 0.03 0.01 0.15 -0.04 1.80 1.96 3k8rB1 ARG 53 HG2 -0.01 0.03 -0.20 -0.04 1.67 1.45 3k8rB1 ARG 53 HG3 -0.02 -0.04 -0.19 -0.04 1.67 1.38 3k8rB1 ARG 53 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 3k8rB1 ARG 53 HD3 -0.01 -0.16 0.07 -0.04 3.22 3.09 3k8rB1 LEU 54 H 0.09 0.12 -0.63 -0.55 8.37 7.41 3k8rB1 LEU 54 HA 0.04 0.15 0.55 -0.75 4.35 4.34 3k8rB1 LEU 54 HB2 -0.19 0.14 0.04 -0.04 1.64 1.59 3k8rB1 LEU 54 HB3 -0.77 -0.02 0.02 -0.04 1.64 0.83 3k8rB1 LEU 54 HG -0.09 -0.04 -0.05 -0.04 1.64 1.42 3k8rB1 LEU 54 HD13 -0.32 -0.01 0.03 -0.04 0.93 0.59 3k8rB1 LEU 54 HD23 -0.14 0.01 0.07 -0.04 0.89 0.79 3k8rB1 ALA 55 H 0.12 0.22 0.03 -0.55 8.40 8.22 3k8rB1 ALA 55 HA 0.02 0.21 0.78 -0.75 4.34 4.60 3k8rB1 ALA 55 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3k8rB1 GLN 56 H -0.80 0.74 0.36 -0.55 8.47 8.23 3k8rB1 GLN 56 HA -1.17 -0.02 0.50 -0.75 4.36 2.92 3k8rB1 GLN 56 HB2 -2.49 0.07 0.28 -0.04 2.15 -0.03 3k8rB1 GLN 56 HB3 -0.79 0.01 0.31 -0.04 2.02 1.51 3k8rB1 GLN 56 HG2 -0.56 0.02 -0.11 -0.04 2.40 1.70 3k8rB1 GLN 56 HG3 -1.33 0.01 0.08 -0.04 2.39 1.11 3k8rB1 GLN 56 HE21 0.04 -0.09 0.04 -0.04 6.97 6.92 3k8rB1 GLN 56 HE22 -0.11 0.07 0.02 -0.04 7.69 7.63 3k8rB1 GLY 57 H -0.22 0.11 0.17 -0.55 8.43 7.94 3k8rB1 GLY 57 HA2 -0.16 0.03 0.35 -0.51 4.01 3.73 3k8rB1 GLY 57 HA3 -0.21 0.19 0.79 -0.51 4.01 4.27 3k8rB1 LEU 58 H -0.20 0.45 -0.22 -0.55 8.37 7.85 3k8rB1 LEU 58 HA -0.30 0.13 0.51 -0.75 4.35 3.93 3k8rB1 LEU 58 HB2 -0.15 0.31 0.07 -0.04 1.64 1.83 3k8rB1 LEU 58 HB3 -0.29 -0.11 0.02 -0.04 1.64 1.22 3k8rB1 LEU 58 HG -0.43 0.02 -0.18 -0.04 1.64 1.01 3k8rB1 LEU 58 HD13 -0.29 -0.01 -0.04 -0.04 0.93 0.56 3k8rB1 LEU 58 HD23 -1.32 -0.00 -0.20 -0.04 0.89 -0.67 3k8rB1 GLU 59 H -0.02 0.01 -0.13 -0.55 8.60 7.90 3k8rB1 GLU 59 HA 0.03 -0.00 0.36 -0.75 4.29 3.92 3k8rB1 GLU 59 HB2 0.04 0.02 -0.06 -0.04 2.09 2.06 3k8rB1 GLU 59 HB3 0.07 0.02 -0.02 -0.04 1.99 2.02 3k8rB1 GLU 59 HG2 0.30 0.08 -0.01 -0.04 2.34 2.67 3k8rB1 GLU 59 HG3 0.19 0.04 0.07 -0.04 2.34 2.60 3k8rB1 GLY 60 H -0.01 0.09 0.16 -0.55 8.43 8.12 3k8rB1 GLY 60 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.75 3k8rB1 GLY 60 HA3 -0.02 0.02 0.30 -0.51 4.01 3.79 3k8rB1 ALA 61 H -0.10 0.41 -0.30 -0.55 8.40 7.87 3k8rB1 ALA 61 HA -0.10 0.04 0.66 -0.75 4.34 4.19 3k8rB1 ALA 61 HB3 -0.21 -0.01 -0.00 -0.04 1.41 1.15 3k8rB1 SER 62 H -0.07 0.09 0.13 -0.55 8.46 8.06 3k8rB1 SER 62 HA -0.06 0.18 0.47 -0.75 4.49 4.33 3k8rB1 SER 62 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.97 3k8rB1 SER 62 HB3 -0.03 0.15 0.11 -0.04 3.93 4.12 3k8rB1 ASP 63 H -0.03 0.18 0.15 -0.55 8.40 8.15 3k8rB1 ASP 63 HA -0.21 0.13 0.39 -0.75 4.63 4.18 3k8rB1 ASP 63 HB2 0.04 -0.05 0.17 -0.04 2.71 2.83 3k8rB1 ASP 63 HB3 0.12 0.03 0.00 -0.04 2.70 2.81 3k8rB1 ASP 64 H -0.00 0.08 -0.09 -0.55 8.40 7.84 3k8rB1 ASP 64 HA 0.03 0.08 0.31 -0.75 4.63 4.30 3k8rB1 ASP 64 HB2 0.00 -0.06 0.06 -0.04 2.71 2.66 3k8rB1 ASP 64 HB3 0.02 0.07 -0.06 -0.04 2.70 2.69 3k8rB1 GLN 65 H -0.03 -0.01 -0.38 -0.55 8.47 7.51 3k8rB1 GLN 65 HA 0.04 0.04 0.39 -0.75 4.36 4.07 3k8rB1 GLN 65 HB2 -0.08 0.06 0.08 -0.04 2.15 2.17 3k8rB1 GLN 65 HB3 -0.06 0.04 -0.03 -0.04 2.02 1.94 3k8rB1 GLN 65 HG2 -0.01 0.03 0.01 -0.04 2.40 2.38 3k8rB1 GLN 65 HG3 -0.02 -0.09 0.03 -0.04 2.39 2.27 3k8rB1 GLN 65 HE21 -0.03 0.09 0.01 -0.04 6.97 7.00 3k8rB1 GLN 65 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3k8rB1 LEU 66 H -0.14 0.58 -0.17 -0.55 8.37 8.10 3k8rB1 LEU 66 HA 0.06 0.02 0.36 -0.75 4.35 4.04 3k8rB1 LEU 66 HB2 -0.69 0.08 0.11 -0.04 1.64 1.10 3k8rB1 LEU 66 HB3 -0.55 -0.07 -0.03 -0.04 1.64 0.94 3k8rB1 LEU 66 HG -0.32 0.11 -0.17 -0.04 1.64 1.22 3k8rB1 LEU 66 HD13 -0.63 -0.02 -0.14 -0.04 0.93 0.10 3k8rB1 LEU 66 HD23 -0.35 -0.00 -0.07 -0.04 0.89 0.43 3k8rB1 CYS 67 H 0.06 0.43 -0.21 -0.55 8.50 8.23 3k8rB1 CYS 67 HA 0.18 -0.08 0.40 -0.75 4.58 4.33 3k8rB1 CYS 67 HB2 0.08 0.18 0.04 -0.04 2.97 3.22 3k8rB1 CYS 67 HB3 0.08 -0.04 0.07 -0.04 2.97 3.04 3k8rB1 ALA 68 H 0.19 0.37 -0.49 -0.55 8.40 7.92 3k8rB1 ALA 68 HA 0.03 0.05 0.40 -0.75 4.34 4.07 3k8rB1 ALA 68 HB3 0.15 -0.02 0.13 -0.04 1.41 1.63 3k8rB1 VAL 69 H -0.01 0.25 -0.57 -0.55 8.24 7.35 3k8rB1 VAL 69 HA -1.46 0.06 0.30 -0.75 4.13 2.28 3k8rB1 VAL 69 HB -0.32 0.04 0.01 -0.04 2.12 1.81 3k8rB1 VAL 69 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.69 3k8rB1 VAL 69 HG23 -0.73 -0.03 -0.14 -0.04 0.95 0.00 3k8rB1 GLU 70 H -0.56 0.48 0.42 -0.55 8.60 8.39 3k8rB1 GLU 70 HA -0.13 0.16 0.81 -0.75 4.29 4.37 3k8rB1 GLU 70 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.04 3k8rB1 GLU 70 HB3 -0.05 0.04 -0.03 -0.04 1.99 1.91 3k8rB1 GLU 70 HG2 -0.05 0.00 0.12 -0.04 2.34 2.37 3k8rB1 GLU 70 HG3 -0.07 0.24 -0.06 -0.04 2.34 2.41 3k8rB1 ILE 71 H -0.08 0.20 0.17 -0.55 8.25 7.99 3k8rB1 ILE 71 HA -0.07 0.23 0.94 -0.75 4.18 4.53 3k8rB1 ILE 71 HB -0.06 -0.01 0.10 -0.04 1.89 1.89 3k8rB1 ILE 71 HG12 -0.04 0.01 -0.20 -0.04 1.49 1.22 3k8rB1 ILE 71 HG13 -0.07 -0.10 -0.23 -0.04 1.21 0.77 3k8rB1 ILE 71 HG23 -0.06 0.08 -0.09 -0.04 0.93 0.82 3k8rB1 ILE 71 HD13 -0.03 0.05 -0.55 -0.04 0.88 0.31 3k8rB1 LEU 72 H -0.03 0.58 0.18 -0.55 8.37 8.55 3k8rB1 LEU 72 HA -0.06 0.26 0.59 -0.75 4.35 4.38 3k8rB1 LEU 72 HB2 -0.07 -0.03 -0.18 -0.04 1.64 1.32 3k8rB1 LEU 72 HB3 -0.09 -0.14 0.07 -0.04 1.64 1.44 3k8rB1 LEU 72 HG -0.12 0.08 -0.46 -0.04 1.64 1.10 3k8rB1 LEU 72 HD13 -0.54 -0.02 -0.13 -0.04 0.93 0.21 3k8rB1 LEU 72 HD23 -0.11 0.02 0.08 -0.04 0.89 0.84 3k8rB1 GLY 73 H -0.03 0.15 0.10 -0.55 8.43 8.10 3k8rB1 GLY 73 HA2 0.03 0.07 0.29 -0.51 4.01 3.89 3k8rB1 GLY 73 HA3 0.06 -0.08 0.65 -0.51 4.01 4.13 3k8rB1 GLN 74 H 0.10 0.05 0.15 -0.55 8.47 8.22 3k8rB1 GLN 74 HA -0.04 0.14 0.61 -0.75 4.36 4.31 3k8rB1 GLN 74 HB2 -0.22 -0.12 0.16 -0.04 2.15 1.94 3k8rB1 GLN 74 HB3 -0.10 0.09 0.05 -0.04 2.02 2.01 3k8rB1 GLN 74 HG2 0.13 -0.08 0.06 -0.04 2.40 2.47 3k8rB1 GLN 74 HG3 0.12 0.05 0.04 -0.04 2.39 2.55 3k8rB1 GLN 74 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 3k8rB1 GLN 74 HE22 0.05 -0.00 -0.00 -0.04 7.69 7.69 3k8rB1 GLY 75 H -0.49 -0.08 0.10 -0.55 8.43 7.41 3k8rB1 GLY 75 HA2 -0.13 0.24 0.28 -0.51 4.01 3.89 3k8rB1 GLY 75 HA3 -0.23 0.13 0.32 -0.51 4.01 3.71 3k8rB1 TYR 76 H -0.05 -0.00 0.27 -0.55 8.29 7.95 3k8rB1 TYR 76 HA -0.02 0.21 0.86 -0.75 4.56 4.85 3k8rB1 TYR 76 HB2 -0.02 -0.05 0.16 -0.04 3.06 3.11 3k8rB1 TYR 76 HB3 -0.03 0.02 0.19 -0.04 2.98 3.12 3k8rB1 TYR 76 HD2 -0.03 -0.02 0.10 -0.04 7.15 7.17 3k8rB1 TYR 76 HE2 -0.02 0.09 -0.08 -0.04 6.85 6.80 3k8rB1 GLY 77 H 0.04 0.47 0.08 -0.55 8.43 8.47 3k8rB1 GLY 77 HA2 0.07 0.25 1.09 -0.51 4.01 4.91 3k8rB1 GLY 77 HA3 0.06 -0.04 0.17 -0.51 4.01 3.69 3k8rB1 LEU 78 H 0.10 0.69 0.33 -0.55 8.37 8.94 3k8rB1 LEU 78 HA -0.09 0.27 0.90 -0.75 4.35 4.68 3k8rB1 LEU 78 HB2 0.26 -0.08 0.09 -0.04 1.64 1.86 3k8rB1 LEU 78 HB3 -0.18 0.03 -0.02 -0.04 1.64 1.43 3k8rB1 LEU 78 HG 0.12 -0.04 -0.18 -0.04 1.64 1.50 3k8rB1 LEU 78 HD13 0.44 -0.00 -0.13 -0.04 0.93 1.20 3k8rB1 LEU 78 HD23 0.04 0.03 -0.14 -0.04 0.89 0.77 3k8rB1 HIS 79 H -0.26 0.74 0.30 -0.55 8.41 8.64 3k8rB1 HIS 79 HA 0.10 0.29 1.01 -0.75 4.63 5.28 3k8rB1 HIS 79 HB2 -0.03 -0.05 -0.30 -0.04 3.26 2.84 3k8rB1 HIS 79 HB3 -0.12 0.02 -0.15 -0.04 3.20 2.91 3k8rB1 HIS 79 HD2 -0.04 -0.02 -0.22 -0.04 6.97 6.64 3k8rB1 HIS 79 HE1 0.04 0.02 -0.13 -0.04 7.75 7.64 3k8rB1 TRP 80 H -0.08 0.67 0.18 -0.55 7.97 8.20 3k8rB1 TRP 80 HA -0.13 0.20 0.65 -0.75 4.62 4.58 3k8rB1 TRP 80 HB2 -0.13 -0.01 0.08 -0.04 3.23 3.13 3k8rB1 TRP 80 HB3 -0.10 -0.12 -0.04 -0.04 3.23 2.93 3k8rB1 TRP 80 HD1 -0.04 0.07 -0.05 -0.04 7.22 7.16 3k8rB1 TRP 80 HE1 -0.02 0.36 0.11 -0.04 10.20 10.61 3k8rB1 TRP 80 HE3 -0.02 0.12 -0.34 -0.04 7.59 7.30 3k8rB1 TRP 80 HZ2 0.08 0.02 -0.08 -0.04 7.44 7.41 3k8rB1 TRP 80 HZ3 0.09 -0.02 -0.26 -0.04 7.13 6.90 3k8rB1 TRP 80 HH2 0.33 0.00 -0.13 -0.04 7.19 7.35 3k8rB1 GLU 81 H -0.06 0.26 0.00 -0.55 8.60 8.26 3k8rB1 GLU 81 HA -0.03 0.10 0.35 -0.75 4.29 3.95 3k8rB1 GLU 81 HB2 0.15 0.06 0.09 -0.04 2.09 2.34 3k8rB1 GLU 81 HB3 0.06 -0.06 0.16 -0.04 1.99 2.10 3k8rB1 GLU 81 HG2 0.08 0.02 -0.01 -0.04 2.34 2.38 3k8rB1 GLU 81 HG3 0.07 0.03 -0.16 -0.04 2.34 2.24 3k8rB1 THR 82 H 0.05 0.10 0.01 -0.55 8.28 7.90 3k8rB1 THR 82 HA 0.03 0.11 0.31 -0.75 4.39 4.09 3k8rB1 THR 82 HB 0.05 -0.02 0.06 -0.04 4.32 4.36 3k8rB1 THR 82 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 3k8rB1 LEU 83 H 0.07 -0.01 -0.30 -0.55 8.37 7.59 3k8rB1 LEU 83 HA -0.02 0.10 0.45 -0.75 4.35 4.13 3k8rB1 LEU 83 HB2 0.01 -0.06 -0.09 -0.04 1.64 1.46 3k8rB1 LEU 83 HB3 -0.10 0.10 -0.07 -0.04 1.64 1.53 3k8rB1 LEU 83 HG -0.01 -0.08 -0.05 -0.04 1.64 1.46 3k8rB1 LEU 83 HD13 -0.39 0.01 -0.13 -0.04 0.93 0.38 3k8rB1 LEU 83 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.74 3k8rB1 ASP 84 H 0.00 0.22 -0.53 -0.55 8.40 7.55 3k8rB1 ASP 84 HA -0.00 0.02 0.32 -0.75 4.63 4.22 3k8rB1 ASP 84 HB2 0.02 0.04 -0.08 -0.04 2.71 2.64 3k8rB1 ASP 84 HB3 0.00 0.13 0.11 -0.04 2.70 2.90 3k8rB1 VAL 85 H 0.04 0.29 0.02 -0.55 8.24 8.04 3k8rB1 VAL 85 HA 0.01 0.19 0.82 -0.75 4.13 4.39 3k8rB1 VAL 85 HB -0.04 -0.11 -0.09 -0.04 2.12 1.85 3k8rB1 VAL 85 HG13 -0.08 -0.01 -0.22 -0.04 0.97 0.62 3k8rB1 VAL 85 HG23 -0.14 0.06 -0.29 -0.04 0.95 0.54 3k8rB1 ASP 86 H 0.07 0.27 0.06 -0.55 8.40 8.26 3k8rB1 ASP 86 HA 0.25 0.31 0.94 -0.75 4.63 5.37 3k8rB1 ASP 86 HB2 0.10 -0.01 0.05 -0.04 2.71 2.80 3k8rB1 ASP 86 HB3 0.12 -0.02 -0.08 -0.04 2.70 2.67 3k8rB1 LEU 87 H 0.26 0.61 0.24 -0.55 8.37 8.94 3k8rB1 LEU 87 HA 0.05 0.17 0.89 -0.75 4.35 4.70 3k8rB1 LEU 87 HB2 0.28 -0.05 0.02 -0.04 1.64 1.85 3k8rB1 LEU 87 HB3 0.05 0.07 -0.05 -0.04 1.64 1.67 3k8rB1 LEU 87 HG 0.28 -0.07 -0.25 -0.04 1.64 1.56 3k8rB1 LEU 87 HD13 0.18 0.00 -0.11 -0.04 0.93 0.96 3k8rB1 LEU 87 HD23 -0.05 0.07 -0.11 -0.04 0.89 0.76 3k8rB1 SER 88 H -0.01 0.20 0.14 -0.55 8.46 8.24 3k8rB1 SER 88 HA 0.03 0.14 0.73 -0.75 4.49 4.63 3k8rB1 SER 88 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 3k8rB1 SER 88 HB3 -0.05 0.03 0.22 -0.04 3.93 4.08 3k8rB1 LEU 89 H 0.04 0.79 0.42 -0.55 8.37 9.09 3k8rB1 LEU 89 HA -0.04 -0.00 0.31 -0.75 4.35 3.86 3k8rB1 LEU 89 HB2 0.05 -0.04 -0.04 -0.04 1.64 1.57 3k8rB1 LEU 89 HB3 0.06 0.07 0.19 -0.04 1.64 1.92 3k8rB1 LEU 89 HG -0.07 0.04 -0.23 -0.04 1.64 1.34 3k8rB1 LEU 89 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3k8rB1 LEU 89 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 3k8rB1 PRO 90 HA -0.12 0.12 0.45 -0.51 4.44 4.38 3k8rB1 PRO 90 HB2 -0.09 -0.02 -0.02 -0.04 2.28 2.12 3k8rB1 PRO 90 HB3 -0.09 0.05 0.08 -0.04 2.02 2.03 3k8rB1 PRO 90 HG2 -0.11 -0.02 0.08 -0.04 2.03 1.94 3k8rB1 PRO 90 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3k8rB1 PRO 90 HD2 0.00 -0.02 0.11 -0.04 3.68 3.72 3k8rB1 PRO 90 HD3 0.10 0.13 0.28 -0.04 3.65 4.12 3k8rB1 GLY 91 H -0.09 -0.01 -0.37 -0.55 8.43 7.41 3k8rB1 GLY 91 HA2 -0.13 0.01 0.44 -0.51 4.01 3.82 3k8rB1 GLY 91 HA3 -0.12 -0.06 0.30 -0.51 4.01 3.63 3k8rB1 LEU 92 H -0.17 0.52 -0.06 -0.55 8.37 8.12 3k8rB1 LEU 92 HA -0.39 0.08 0.15 -0.75 4.35 3.44 3k8rB1 LEU 92 HB2 -0.20 0.13 0.10 -0.04 1.64 1.63 3k8rB1 LEU 92 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.51 3k8rB1 LEU 92 HG -0.14 0.07 -0.07 -0.04 1.64 1.46 3k8rB1 LEU 92 HD13 -0.47 -0.04 -0.14 -0.04 0.93 0.23 3k8rB1 LEU 92 HD23 -0.11 0.03 -0.05 -0.04 0.89 0.72 3k8rB1 ALA 94 HA -0.08 -0.12 0.33 -0.75 4.34 3.71 3k8rB1 ALA 94 HB3 -0.11 -0.03 0.14 -0.04 1.41 1.38 3k8rB1 GLY 95 H -0.26 0.50 -1.66 -0.55 8.43 6.47 3k8rB1 GLY 95 HA2 -0.32 0.01 0.37 -0.51 4.01 3.55 3k8rB1 GLY 95 HA3 -0.10 0.04 0.77 -0.51 4.01 4.20 3k8rB1 ILE 96 H -0.35 0.78 -0.11 -0.55 8.25 8.02 3k8rB1 ILE 96 HA -0.16 0.08 0.72 -0.75 4.18 4.06 3k8rB1 ILE 96 HB -0.16 -0.07 0.08 -0.04 1.89 1.70 3k8rB1 ILE 96 HG12 -0.07 0.01 -0.13 -0.04 1.49 1.25 3k8rB1 ILE 96 HG13 -0.13 0.13 -0.18 -0.04 1.21 0.99 3k8rB1 ILE 96 HG23 -0.05 -0.04 -0.05 -0.04 0.93 0.75 3k8rB1 ILE 96 HD13 -0.06 -0.03 -0.02 -0.04 0.88 0.72 3k8rB1 PHE 97 H 0.08 0.23 0.12 -0.55 8.34 8.21 3k8rB1 PHE 97 HA -0.06 0.14 0.80 -0.75 4.62 4.75 3k8rB1 PHE 97 HB2 0.29 0.08 0.02 -0.04 3.15 3.50 3k8rB1 PHE 97 HB3 0.06 -0.05 0.10 -0.04 3.06 3.13 3k8rB1 PHE 97 HD2 0.05 -0.04 -0.09 -0.04 7.28 7.17 3k8rB1 PHE 97 HE2 0.10 -0.02 -0.03 -0.04 7.38 7.39 3k8rB1 PHE 97 HZ 0.14 -0.01 -0.00 -0.04 7.32 7.40 3k8rB1 GLY 98 H 0.08 0.26 0.04 -0.55 8.43 8.27 3k8rB1 GLY 98 HA2 -0.18 0.04 0.32 -0.51 4.01 3.68 3k8rB1 GLY 98 HA3 -0.15 0.09 0.52 -0.51 4.01 3.95 3k8rB1 THR 99 H 0.07 0.10 0.15 -0.55 8.28 8.06 3k8rB1 THR 99 HA 0.06 0.14 0.54 -0.75 4.39 4.38 3k8rB1 THR 99 HB 0.08 -0.04 0.14 -0.04 4.32 4.45 3k8rB1 THR 99 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 3k8rB1 LYS 100 H 0.07 0.13 0.17 -0.55 8.42 8.23 3k8rB1 LYS 100 HA 0.09 0.15 0.39 -0.75 4.32 4.20 3k8rB1 LYS 100 HB2 0.05 -0.11 0.15 -0.04 1.87 1.92 3k8rB1 LYS 100 HB3 0.04 0.07 -0.01 -0.04 1.79 1.85 3k8rB1 LYS 100 HG2 0.04 0.07 0.07 -0.04 1.46 1.60 3k8rB1 LYS 100 HG3 0.03 -0.03 0.11 -0.04 1.46 1.53 3k8rB1 ALA 101 H 0.08 -0.01 -0.14 -0.55 8.40 7.79 3k8rB1 ALA 101 HA 0.05 0.07 0.35 -0.75 4.34 4.05 3k8rB1 ALA 101 HB3 0.08 -0.02 0.03 -0.04 1.41 1.46 3k8rB1 TRP 102 H 0.28 -0.08 -0.51 -0.55 7.97 7.12 3k8rB1 TRP 102 HA 0.01 0.07 0.24 -0.75 4.62 4.19 3k8rB1 TRP 102 HB2 0.01 -0.14 0.07 -0.04 3.23 3.13 3k8rB1 TRP 102 HB3 0.03 0.03 0.11 -0.04 3.23 3.36 3k8rB1 TRP 102 HD1 0.00 -0.03 0.00 -0.04 7.22 7.16 3k8rB1 TRP 102 HE1 -0.01 -0.04 0.01 -0.04 10.20 10.12 3k8rB1 TRP 102 HE3 0.07 0.02 -0.12 -0.04 7.59 7.52 3k8rB1 TRP 102 HZ2 -0.02 -0.07 -0.20 -0.04 7.44 7.11 3k8rB1 TRP 102 HZ3 0.09 0.12 -0.05 -0.04 7.13 7.25 3k8rB1 TRP 102 HH2 -0.02 0.03 -0.60 -0.04 7.19 6.56 3k8rB1 ALA 104 HA -0.08 -0.05 0.11 -0.75 4.34 3.57 3k8rB1 ALA 104 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40