============================================================================= 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. TRP 5 1.040 -16.916 -25.544 -18.338 -99.200 -91.000 TRP6 5 1.020 -18.492 -23.883 -18.944 -99.200 -91.000 PHE 16 1.000 -22.359 -28.721 -18.917 -99.200 -91.000 PHE 18 1.000 -18.199 -24.922 -12.640 -99.200 -91.000 HIS 21 0.900 -12.968 -26.907 -7.868 -99.200 -91.000 PHE 38 1.000 -34.728 -11.908 -31.178 -99.200 -91.000 HIS 39 0.900 -30.790 -19.644 -30.705 -99.200 -91.000 PHE 76 1.000 -23.456 -21.679 -17.163 -99.200 -91.000 TYR 86 0.840 -21.257 -24.496 -30.167 -99.200 -91.000 HIS 91 0.900 -13.390 -25.940 -13.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5jE1 VAL 15 HA -0.01 -0.08 0.23 -0.75 4.13 3.51 1k5jE1 VAL 15 HB -0.05 0.40 0.21 -0.04 2.12 2.63 1k5jE1 VAL 15 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.83 1k5jE1 VAL 15 HG23 -0.02 -0.04 0.06 -0.04 0.95 0.91 1k5jE1 SER 16 H -0.00 0.10 0.15 -0.55 8.46 8.16 1k5jE1 SER 16 HA -0.01 0.19 0.83 -0.75 4.49 4.75 1k5jE1 LEU 17 H 0.05 0.36 0.12 -0.55 8.37 8.36 1k5jE1 LEU 17 HA 0.07 0.04 0.79 -0.75 4.35 4.50 1k5jE1 LEU 17 HB2 0.07 0.03 -0.21 -0.04 1.64 1.49 1k5jE1 LEU 17 HB3 0.19 0.01 0.14 -0.04 1.64 1.93 1k5jE1 LEU 17 HG 0.14 0.08 0.00 -0.04 1.64 1.83 1k5jE1 LEU 17 HD13 0.07 -0.02 0.05 -0.04 0.93 1.00 1k5jE1 LEU 17 HD23 0.20 -0.02 -0.03 -0.04 0.89 1.00 1k5jE1 ILE 18 H 0.08 0.10 0.17 -0.55 8.25 8.04 1k5jE1 ILE 18 HA 0.13 0.10 0.64 -0.75 4.18 4.29 1k5jE1 ILE 18 HB 0.05 0.03 0.17 -0.04 1.89 2.10 1k5jE1 ILE 18 HG12 0.05 -0.04 0.06 -0.04 1.49 1.51 1k5jE1 ILE 18 HG13 0.04 0.06 -0.41 -0.04 1.21 0.86 1k5jE1 ILE 18 HG23 0.04 -0.01 0.10 -0.04 0.93 1.02 1k5jE1 ILE 18 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1k5jE1 TRP 19 H 0.28 0.79 0.54 -0.55 7.97 9.04 1k5jE1 TRP 19 HA 0.01 0.16 0.85 -0.75 4.62 4.89 1k5jE1 TRP 19 HB2 0.09 0.09 -0.09 -0.04 3.23 3.27 1k5jE1 TRP 19 HB3 -0.00 -0.06 -0.16 -0.04 3.23 2.97 1k5jE1 TRP 19 HD1 0.10 0.04 0.01 -0.04 7.22 7.33 1k5jE1 TRP 19 HE1 0.33 0.01 -0.07 -0.04 10.20 10.43 1k5jE1 TRP 19 HE3 -0.12 -0.12 -0.50 -0.04 7.59 6.81 1k5jE1 TRP 19 HZ2 0.20 0.01 -0.21 -0.04 7.44 7.40 1k5jE1 TRP 19 HZ3 -0.29 -0.01 -0.49 -0.04 7.13 6.29 1k5jE1 TRP 19 HH2 -0.66 -0.01 -0.21 -0.04 7.19 6.27 1k5jE1 GLY 20 H -1.31 0.30 0.21 -0.55 8.43 7.09 1k5jE1 GLY 20 HA2 -1.12 0.27 0.65 -0.51 4.01 3.30 1k5jE1 GLY 20 HA3 -0.54 -0.00 0.47 -0.51 4.01 3.43 1k5jE1 CYS 21 H -0.79 0.48 0.40 -0.55 8.50 8.05 1k5jE1 CYS 21 HA -0.67 0.14 0.73 -0.75 4.58 4.03 1k5jE1 CYS 21 HB2 -1.36 0.03 0.10 -0.04 2.97 1.70 1k5jE1 CYS 21 HB3 -1.63 0.03 -0.20 -0.04 2.97 1.13 1k5jE1 GLU 22 H -0.24 0.22 0.19 -0.55 8.60 8.22 1k5jE1 GLU 22 HA -0.12 0.34 1.17 -0.75 4.29 4.93 1k5jE1 GLU 22 HB2 0.14 -0.02 -0.04 -0.04 2.09 2.13 1k5jE1 GLU 22 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.01 1k5jE1 GLU 22 HG2 -0.07 -0.00 -0.48 -0.04 2.34 1.74 1k5jE1 GLU 22 HG3 -0.27 -0.02 -0.02 -0.04 2.34 1.99 1k5jE1 LEU 23 H -0.14 0.65 0.39 -0.55 8.37 8.72 1k5jE1 LEU 23 HA 0.03 0.38 0.91 -0.75 4.35 4.91 1k5jE1 LEU 23 HB2 -0.01 -0.09 0.03 -0.04 1.64 1.53 1k5jE1 LEU 23 HB3 0.05 0.06 -0.01 -0.04 1.64 1.70 1k5jE1 LEU 23 HG 0.00 -0.06 -0.32 -0.04 1.64 1.22 1k5jE1 LEU 23 HD13 0.12 -0.02 -0.29 -0.04 0.93 0.70 1k5jE1 LEU 23 HD23 0.19 0.07 -0.30 -0.04 0.89 0.80 1k5jE1 ASN 24 H 0.02 0.58 0.03 -0.55 8.53 8.62 1k5jE1 ASN 24 HA -0.00 0.14 0.41 -0.75 4.76 4.56 1k5jE1 ASN 24 HB2 -0.01 0.04 0.20 -0.04 2.88 3.07 1k5jE1 ASN 24 HB3 -0.05 0.01 0.00 -0.04 2.79 2.72 1k5jE1 ASN 24 HD21 0.01 0.04 -0.11 -0.04 7.03 6.93 1k5jE1 ASN 24 HD22 -0.02 0.01 -0.16 -0.04 7.74 7.53 1k5jE1 GLU 25 H 0.00 0.64 0.27 -0.55 8.60 8.96 1k5jE1 GLU 25 HA 0.00 0.13 0.38 -0.75 4.29 4.05 1k5jE1 GLU 25 HB2 -0.00 0.13 0.29 -0.04 2.09 2.47 1k5jE1 GLU 25 HB3 0.00 -0.05 0.07 -0.04 1.99 1.98 1k5jE1 GLU 25 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.28 1k5jE1 GLU 25 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 1k5jE1 GLN 26 H 0.01 0.04 -0.21 -0.55 8.47 7.76 1k5jE1 GLN 26 HA 0.01 0.18 0.68 -0.75 4.36 4.48 1k5jE1 ASN 27 H 0.02 0.11 -0.40 -0.55 8.53 7.72 1k5jE1 ASN 27 HA 0.04 0.16 0.83 -0.75 4.76 5.05 1k5jE1 ASN 27 HB2 0.05 -0.08 0.16 -0.04 2.88 2.97 1k5jE1 ASN 27 HB3 0.08 0.12 0.19 -0.04 2.79 3.13 1k5jE1 ASN 27 HD21 0.03 0.02 -0.11 -0.04 7.03 6.93 1k5jE1 ASN 27 HD22 0.03 -0.07 -0.11 -0.04 7.74 7.55 1k5jE1 LYS 28 H 0.04 0.20 -0.08 -0.55 8.42 8.02 1k5jE1 LYS 28 HA 0.05 0.08 0.44 -0.75 4.32 4.14 1k5jE1 LYS 28 HB2 0.04 -0.04 0.04 -0.04 1.87 1.87 1k5jE1 LYS 28 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 1k5jE1 LYS 28 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 1k5jE1 LYS 28 HG3 0.02 0.06 0.01 -0.04 1.46 1.51 1k5jE1 LYS 28 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 1k5jE1 LYS 28 HD3 0.02 0.10 0.01 -0.04 1.68 1.76 1k5jE1 LYS 28 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1k5jE1 LYS 28 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1k5jE1 THR 29 H 0.08 0.07 -0.30 -0.55 8.28 7.58 1k5jE1 THR 29 HA 0.15 0.42 1.24 -0.75 4.39 5.45 1k5jE1 THR 29 HB 0.05 -0.04 -0.00 -0.04 4.32 4.29 1k5jE1 THR 29 HG23 0.06 -0.01 -0.23 -0.04 1.22 0.99 1k5jE1 PHE 30 H 0.29 0.56 0.31 -0.55 8.34 8.95 1k5jE1 PHE 30 HA 0.12 0.13 0.78 -0.75 4.62 4.90 1k5jE1 PHE 30 HB2 0.12 0.11 -0.13 -0.04 3.15 3.22 1k5jE1 PHE 30 HB3 0.30 -0.06 0.04 -0.04 3.06 3.29 1k5jE1 PHE 30 HD2 0.33 -0.01 -0.18 -0.04 7.28 7.37 1k5jE1 PHE 30 HE2 0.38 -0.03 -0.06 -0.04 7.38 7.63 1k5jE1 PHE 30 HZ 0.20 -0.01 0.03 -0.04 7.32 7.50 1k5jE1 GLU 31 H -0.57 0.19 0.14 -0.55 8.60 7.82 1k5jE1 GLU 31 HA 0.07 0.30 1.28 -0.75 4.29 5.19 1k5jE1 GLU 31 HB2 -0.06 -0.02 -0.10 -0.04 2.09 1.87 1k5jE1 GLU 31 HB3 -0.16 -0.02 0.03 -0.04 1.99 1.80 1k5jE1 GLU 31 HG2 -0.10 -0.07 -0.43 -0.04 2.34 1.69 1k5jE1 GLU 31 HG3 -0.04 0.09 -0.26 -0.04 2.34 2.08 1k5jE1 PHE 32 H 0.19 0.95 0.33 -0.55 8.34 9.26 1k5jE1 PHE 32 HA 0.18 0.13 0.73 -0.75 4.62 4.90 1k5jE1 PHE 32 HB2 0.26 0.01 0.00 -0.04 3.15 3.38 1k5jE1 PHE 32 HB3 -0.03 -0.01 0.25 -0.04 3.06 3.24 1k5jE1 PHE 32 HD2 -0.13 -0.02 -0.06 -0.04 7.28 7.03 1k5jE1 PHE 32 HE2 -0.64 0.06 -0.14 -0.04 7.38 6.63 1k5jE1 PHE 32 HZ -0.08 0.05 -0.23 -0.04 7.32 7.03 1k5jE1 LYS 33 H -0.16 0.29 -0.04 -0.55 8.42 7.96 1k5jE1 LYS 33 HA -0.30 0.18 0.65 -0.75 4.32 4.10 1k5jE1 GLU 42 HA -0.02 -0.08 0.28 -0.75 4.29 3.71 1k5jE1 HIS 43 H 0.15 0.08 0.16 -0.55 8.41 8.25 1k5jE1 HIS 43 HA 0.06 0.28 0.92 -0.75 4.63 5.14 1k5jE1 HIS 43 HB2 0.09 -0.05 -0.78 -0.04 3.26 2.48 1k5jE1 HIS 43 HB3 0.41 0.03 -0.28 -0.04 3.20 3.31 1k5jE1 HIS 43 HD2 0.02 -0.03 -0.19 -0.04 6.97 6.72 1k5jE1 HIS 43 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.71 1k5jE1 GLN 44 H 0.20 0.58 0.28 -0.55 8.47 8.99 1k5jE1 GLN 44 HA 0.15 0.35 0.88 -0.75 4.36 4.99 1k5jE1 GLN 44 HB2 0.04 0.01 -0.24 -0.04 2.15 1.92 1k5jE1 GLN 44 HB3 0.03 -0.08 -0.09 -0.04 2.02 1.84 1k5jE1 GLN 44 HG2 0.03 -0.03 -0.15 -0.04 2.40 2.20 1k5jE1 GLN 44 HG3 0.04 0.05 -0.18 -0.04 2.39 2.26 1k5jE1 GLN 44 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.80 1k5jE1 GLN 44 HE22 0.01 0.03 -0.15 -0.04 7.69 7.54 1k5jE1 LEU 45 H -0.02 0.65 0.30 -0.55 8.37 8.76 1k5jE1 LEU 45 HA -0.22 0.25 1.03 -0.75 4.35 4.64 1k5jE1 LEU 45 HB2 -1.19 0.03 -0.04 -0.04 1.64 0.40 1k5jE1 LEU 45 HB3 -0.56 -0.08 0.05 -0.04 1.64 1.02 1k5jE1 LEU 45 HG -1.67 0.01 -0.12 -0.04 1.64 -0.17 1k5jE1 LEU 45 HD13 -1.97 -0.02 -0.18 -0.04 0.93 -1.27 1k5jE1 LEU 45 HD23 -0.66 0.01 -0.38 -0.04 0.89 -0.18 1k5jE1 ALA 46 H -0.09 0.69 0.28 -0.55 8.40 8.74 1k5jE1 ALA 46 HA -0.04 0.33 1.06 -0.75 4.34 4.94 1k5jE1 ALA 46 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1k5jE1 LEU 47 H -0.02 0.55 0.25 -0.55 8.37 8.60 1k5jE1 LEU 47 HA 0.02 0.10 0.72 -0.75 4.35 4.43 1k5jE1 LEU 47 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 1k5jE1 LEU 47 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 1k5jE1 LEU 47 HG 0.02 0.07 -0.07 -0.04 1.64 1.62 1k5jE1 LEU 47 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.91 1k5jE1 LEU 47 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 1k5jE1 ARG 48 H 0.05 0.56 0.35 -0.55 8.46 8.87 1k5jE1 ARG 48 HA 0.02 0.33 1.06 -0.75 4.34 4.99 1k5jE1 ARG 48 HB2 0.03 -0.08 -0.02 -0.04 1.90 1.80 1k5jE1 ARG 48 HB3 0.02 -0.01 -0.00 -0.04 1.80 1.76 1k5jE1 ARG 48 HG2 0.05 -0.04 -0.20 -0.04 1.67 1.43 1k5jE1 ARG 48 HG3 0.03 -0.02 -0.11 -0.04 1.67 1.53 1k5jE1 ARG 48 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 1k5jE1 ARG 48 HD3 0.02 0.35 -0.37 -0.04 3.22 3.18 1k5jE1 THR 49 H 0.02 0.21 0.33 -0.55 8.28 8.29 1k5jE1 THR 49 HA 0.01 0.24 1.01 -0.75 4.39 4.89 1k5jE1 THR 49 HB 0.00 0.06 0.07 -0.04 4.32 4.41 1k5jE1 THR 49 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.98 1k5jE1 VAL 50 H 0.01 0.64 0.40 -0.55 8.24 8.73 1k5jE1 VAL 50 HA -0.01 0.38 1.03 -0.75 4.13 4.78 1k5jE1 VAL 50 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 1k5jE1 VAL 50 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 1k5jE1 VAL 50 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 1k5jE1 CYS 51 H 0.02 0.54 0.34 -0.55 8.50 8.86 1k5jE1 CYS 51 HA -0.01 0.22 0.86 -0.75 4.58 4.90 1k5jE1 CYS 51 HB2 0.03 0.11 0.12 -0.04 2.97 3.19 1k5jE1 CYS 51 HB3 0.01 -0.01 -0.04 -0.04 2.97 2.90 1k5jE1 LEU 52 H -0.04 0.62 0.35 -0.55 8.37 8.74 1k5jE1 LEU 52 HA -0.20 0.13 0.99 -0.75 4.35 4.52 1k5jE1 LEU 52 HB2 -0.13 0.01 0.11 -0.04 1.64 1.59 1k5jE1 LEU 52 HB3 -0.27 0.04 0.13 -0.04 1.64 1.50 1k5jE1 LEU 52 HG -0.14 0.08 -0.02 -0.04 1.64 1.53 1k5jE1 LEU 52 HD13 -0.28 -0.02 -0.16 -0.04 0.93 0.43 1k5jE1 LEU 52 HD23 -0.39 -0.02 -0.10 -0.04 0.89 0.33 1k5jE1 GLY 53 H -0.21 0.54 0.30 -0.55 8.43 8.52 1k5jE1 GLY 53 HA2 0.19 0.10 0.58 -0.51 4.01 4.38 1k5jE1 GLY 53 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 1k5jE1 ASP 54 H 0.04 0.14 0.17 -0.55 8.40 8.20 1k5jE1 ASP 54 HA -0.01 0.16 0.42 -0.75 4.63 4.44 1k5jE1 ASP 54 HB2 -0.00 0.04 0.12 -0.04 2.71 2.82 1k5jE1 ASP 54 HB3 0.00 0.03 0.12 -0.04 2.70 2.82 1k5jE1 LYS 55 H -0.00 -0.02 -0.36 -0.55 8.42 7.49 1k5jE1 LYS 55 HA -0.01 0.21 0.75 -0.75 4.32 4.52 1k5jE1 LYS 55 HB2 0.00 -0.03 0.01 -0.04 1.87 1.81 1k5jE1 LYS 55 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 1k5jE1 LYS 55 HG2 0.01 -0.09 -0.08 -0.04 1.46 1.25 1k5jE1 LYS 55 HG3 0.00 0.00 -0.01 -0.04 1.46 1.42 1k5jE1 LYS 55 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.64 1k5jE1 LYS 55 HD3 -0.00 0.14 -0.09 -0.04 1.68 1.69 1k5jE1 LYS 55 HE2 0.00 -0.05 -0.11 -0.04 2.99 2.80 1k5jE1 LYS 55 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1k5jE1 ALA 56 H -0.04 0.32 -0.39 -0.55 8.40 7.75 1k5jE1 ALA 56 HA 0.01 0.25 0.46 -0.75 4.34 4.31 1k5jE1 ALA 56 HB3 -0.12 -0.03 -0.04 -0.04 1.41 1.17 1k5jE1 LYS 57 H 0.08 0.09 0.21 -0.55 8.42 8.25 1k5jE1 LYS 57 HA 0.02 0.06 0.41 -0.75 4.32 4.06 1k5jE1 LYS 57 HB2 0.03 0.03 0.21 -0.04 1.87 2.10 1k5jE1 LYS 57 HB3 0.04 -0.11 0.08 -0.04 1.79 1.75 1k5jE1 LYS 57 HG2 -0.01 0.01 -0.09 -0.04 1.46 1.34 1k5jE1 LYS 57 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 1k5jE1 LYS 57 HD2 -0.00 0.04 0.05 -0.04 1.69 1.73 1k5jE1 LYS 57 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 1k5jE1 LYS 57 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1k5jE1 LYS 57 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1k5jE1 ASP 58 H -0.00 0.13 0.13 -0.55 8.40 8.11 1k5jE1 ASP 58 HA -0.03 0.09 0.53 -0.75 4.63 4.46 1k5jE1 ASP 58 HB2 -0.03 0.07 0.16 -0.04 2.71 2.86 1k5jE1 ASP 58 HB3 -0.04 -0.01 0.25 -0.04 2.70 2.86 1k5jE1 GLU 59 H 0.06 0.67 0.26 -0.55 8.60 9.05 1k5jE1 GLU 59 HA -0.19 0.12 0.71 -0.75 4.29 4.18 1k5jE1 GLU 59 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.08 1k5jE1 GLU 59 HB3 -0.04 0.03 -0.23 -0.04 1.99 1.71 1k5jE1 GLU 59 HG2 0.01 0.04 -0.25 -0.04 2.34 2.10 1k5jE1 GLU 59 HG3 -0.19 0.10 -0.27 -0.04 2.34 1.94 1k5jE1 PHE 60 H -0.02 0.09 0.12 -0.55 8.34 7.98 1k5jE1 PHE 60 HA 0.10 0.30 0.67 -0.75 4.62 4.93 1k5jE1 PHE 60 HB2 -0.00 -0.06 0.09 -0.04 3.15 3.14 1k5jE1 PHE 60 HB3 0.02 0.05 -0.08 -0.04 3.06 3.02 1k5jE1 PHE 60 HD2 0.02 0.04 -0.07 -0.04 7.28 7.23 1k5jE1 PHE 60 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1k5jE1 PHE 60 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1k5jE1 HIS 61 H 0.32 0.86 0.43 -0.55 8.41 9.48 1k5jE1 HIS 61 HA 0.06 0.31 0.69 -0.75 4.63 4.93 1k5jE1 HIS 61 HB2 0.03 -0.06 0.07 -0.04 3.26 3.27 1k5jE1 HIS 61 HB3 0.01 0.01 -0.05 -0.04 3.20 3.13 1k5jE1 HIS 61 HD2 -0.04 0.07 -0.15 -0.04 6.97 6.81 1k5jE1 HIS 61 HE1 -0.04 0.37 0.07 -0.04 7.75 8.10 1k5jE1 ILE 62 H 0.07 0.42 0.23 -0.55 8.25 8.42 1k5jE1 ILE 62 HA 0.09 0.43 1.21 -0.75 4.18 5.16 1k5jE1 ILE 62 HB 0.04 -0.10 0.06 -0.04 1.89 1.85 1k5jE1 ILE 62 HG12 0.04 0.07 -0.02 -0.04 1.49 1.55 1k5jE1 ILE 62 HG13 0.08 -0.11 -0.58 -0.04 1.21 0.56 1k5jE1 ILE 62 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 1k5jE1 ILE 62 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.71 1k5jE1 VAL 63 H 0.07 0.48 0.30 -0.55 8.24 8.54 1k5jE1 VAL 63 HA 0.09 0.30 1.13 -0.75 4.13 4.91 1k5jE1 VAL 63 HB 0.07 -0.01 -0.08 -0.04 2.12 2.06 1k5jE1 VAL 63 HG13 0.06 -0.01 -0.01 -0.04 0.97 0.96 1k5jE1 VAL 63 HG23 0.16 0.01 -0.19 -0.04 0.95 0.88 1k5jE1 GLU 64 H 0.12 0.67 0.39 -0.55 8.60 9.23 1k5jE1 GLU 64 HA 0.09 0.14 0.89 -0.75 4.29 4.66 1k5jE1 GLU 64 HB2 0.05 -0.01 -0.34 -0.04 2.09 1.75 1k5jE1 GLU 64 HB3 0.05 -0.03 -0.23 -0.04 1.99 1.74 1k5jE1 GLU 64 HG2 0.07 0.14 0.05 -0.04 2.34 2.55 1k5jE1 GLU 64 HG3 0.05 -0.02 -0.27 -0.04 2.34 2.06 1k5jE1 ILE 65 H 0.06 0.59 0.27 -0.55 8.25 8.63 1k5jE1 ILE 65 HA -0.03 0.28 0.99 -0.75 4.18 4.66 1k5jE1 ILE 65 HB 0.02 0.02 0.18 -0.04 1.89 2.07 1k5jE1 ILE 65 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.37 1k5jE1 ILE 65 HG13 0.20 -0.08 -0.12 -0.04 1.21 1.18 1k5jE1 ILE 65 HG23 -0.13 0.00 -0.10 -0.04 0.93 0.67 1k5jE1 ILE 65 HD13 0.13 0.00 -0.07 -0.04 0.88 0.90 1k5jE1 VAL 66 H -0.08 0.70 0.36 -0.55 8.24 8.66 1k5jE1 VAL 66 HA -0.01 0.27 1.05 -0.75 4.13 4.68 1k5jE1 VAL 66 HB -0.02 -0.05 -0.02 -0.04 2.12 1.99 1k5jE1 VAL 66 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 1k5jE1 VAL 66 HG23 0.02 0.01 -0.26 -0.04 0.95 0.68 1k5jE1 THR 67 H -0.02 0.59 0.27 -0.55 8.28 8.57 1k5jE1 THR 67 HA -0.03 0.12 0.80 -0.75 4.39 4.52 1k5jE1 THR 67 HB -0.02 0.09 0.05 -0.04 4.32 4.41 1k5jE1 THR 67 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.06 1k5jE1 GLN 68 H -0.02 0.20 -0.01 -0.55 8.47 8.10 1k5jE1 GLN 68 HA -0.01 0.32 -42.55 -0.75 4.36 -38.63 1k5jE1 GLU 73 HA -0.01 -0.02 0.17 -0.75 4.29 3.68 1k5jE1 GLU 73 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 1k5jE1 GLU 73 HB3 -0.00 -0.06 -0.06 -0.04 1.99 1.83 1k5jE1 GLU 73 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.10 1k5jE1 GLU 73 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.18 1k5jE1 LYS 74 H -0.01 -0.04 0.06 -0.55 8.42 7.88 1k5jE1 LYS 74 HA -0.00 0.02 0.56 -0.75 4.32 4.14 1k5jE1 SER 75 H 0.00 0.16 0.16 -0.55 8.46 8.23 1k5jE1 SER 75 HA 0.01 0.39 1.09 -0.75 4.49 5.23 1k5jE1 SER 75 HB2 0.02 -0.02 -0.08 -0.04 3.95 3.83 1k5jE1 SER 75 HB3 0.01 -0.05 -0.02 -0.04 3.93 3.83 1k5jE1 VAL 76 H 0.02 0.75 0.34 -0.55 8.24 8.80 1k5jE1 VAL 76 HA 0.02 0.23 0.99 -0.75 4.13 4.61 1k5jE1 VAL 76 HB 0.02 -0.04 0.18 -0.04 2.12 2.24 1k5jE1 VAL 76 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 1k5jE1 VAL 76 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 1k5jE1 PRO 77 HA 0.05 0.05 0.58 -0.51 4.44 4.60 1k5jE1 PRO 77 HB2 0.02 0.03 0.06 -0.04 2.28 2.34 1k5jE1 PRO 77 HB3 0.03 0.01 0.01 -0.04 2.02 2.03 1k5jE1 PRO 77 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 1k5jE1 PRO 77 HG3 0.02 0.00 -0.04 -0.04 2.03 1.98 1k5jE1 PRO 77 HD2 0.01 0.12 0.20 -0.04 3.68 3.98 1k5jE1 PRO 77 HD3 0.02 0.24 -0.02 -0.04 3.65 3.84 1k5jE1 ILE 78 H 0.07 0.51 0.50 -0.55 8.25 8.78 1k5jE1 ILE 78 HA 0.04 0.23 1.00 -0.75 4.18 4.70 1k5jE1 ILE 78 HB 0.07 -0.03 0.09 -0.04 1.89 1.97 1k5jE1 ILE 78 HG12 0.12 0.03 -0.05 -0.04 1.49 1.55 1k5jE1 ILE 78 HG13 0.08 0.01 -0.22 -0.04 1.21 1.03 1k5jE1 ILE 78 HG23 0.08 0.05 -0.10 -0.04 0.93 0.92 1k5jE1 ILE 78 HD13 0.16 -0.02 -0.14 -0.04 0.88 0.85 1k5jE1 ALA 79 H 0.06 0.25 0.27 -0.55 8.40 8.42 1k5jE1 ALA 79 HA 0.04 0.12 0.52 -0.75 4.34 4.27 1k5jE1 ALA 79 HB3 0.04 0.03 -0.11 -0.04 1.41 1.34 1k5jE1 THR 80 H 0.05 0.28 0.10 -0.55 8.28 8.16 1k5jE1 THR 80 HA 0.09 0.34 1.06 -0.75 4.39 5.14 1k5jE1 THR 80 HB 0.04 -0.02 0.12 -0.04 4.32 4.42 1k5jE1 THR 80 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.09 1k5jE1 LEU 81 H 0.16 0.67 0.33 -0.55 8.37 8.99 1k5jE1 LEU 81 HA 0.09 0.26 0.96 -0.75 4.35 4.91 1k5jE1 LEU 81 HB2 0.02 -0.07 -0.04 -0.04 1.64 1.50 1k5jE1 LEU 81 HB3 -0.01 0.11 0.02 -0.04 1.64 1.73 1k5jE1 LEU 81 HG 0.04 -0.13 -0.44 -0.04 1.64 1.08 1k5jE1 LEU 81 HD13 -0.02 0.01 -0.31 -0.04 0.93 0.57 1k5jE1 LEU 81 HD23 0.02 0.04 -0.31 -0.04 0.89 0.61 1k5jE1 LYS 82 H 0.02 0.57 0.08 -0.55 8.42 8.54 1k5jE1 LYS 82 HA -0.01 0.35 0.49 -0.75 4.32 4.40 1k5jE1 LYS 82 HB2 -0.30 0.09 -0.23 -0.04 1.87 1.38 1k5jE1 LYS 82 HB3 -0.13 -0.12 -0.05 -0.04 1.79 1.45 1k5jE1 LYS 82 HG2 -0.21 -0.23 -0.31 -0.04 1.46 0.68 1k5jE1 LYS 82 HG3 -0.27 0.14 -0.31 -0.04 1.46 0.98 1k5jE1 LYS 82 HD2 -1.64 -0.03 -0.21 -0.04 1.69 -0.24 1k5jE1 LYS 82 HD3 -0.63 0.00 -0.16 -0.04 1.68 0.84 1k5jE1 LYS 82 HE2 -0.22 -0.05 -0.17 -0.04 2.99 2.50 1k5jE1 LYS 82 HE3 -0.31 0.16 -0.30 -0.04 2.99 2.50 1k5jE1 PRO 83 HA -0.06 0.07 0.34 -0.51 4.44 4.27 1k5jE1 PRO 83 HB2 -0.05 -0.08 0.05 -0.04 2.28 2.16 1k5jE1 PRO 83 HB3 -0.05 0.11 0.01 -0.04 2.02 2.04 1k5jE1 PRO 83 HG2 -0.04 0.24 -0.25 -0.04 2.03 1.94 1k5jE1 PRO 83 HG3 -0.13 0.03 -0.00 -0.04 2.03 1.88 1k5jE1 PRO 83 HD2 -0.06 0.01 0.18 -0.04 3.68 3.77 1k5jE1 PRO 83 HD3 -0.08 0.21 0.17 -0.04 3.65 3.91 1k5jE1 SER 84 H -0.08 0.08 -0.22 -0.55 8.46 7.70 1k5jE1 SER 84 HA -0.03 0.18 0.54 -0.75 4.49 4.42 1k5jE1 SER 84 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 1k5jE1 SER 84 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.87 1k5jE1 ILE 85 H -0.05 0.28 -0.43 -0.55 8.25 7.50 1k5jE1 ILE 85 HA -0.00 0.21 0.99 -0.75 4.18 4.63 1k5jE1 ILE 85 HB 0.01 -0.04 0.03 -0.04 1.89 1.85 1k5jE1 ILE 85 HG12 -0.12 -0.14 -0.27 -0.04 1.49 0.92 1k5jE1 ILE 85 HG13 -0.06 -0.00 -0.12 -0.04 1.21 0.99 1k5jE1 ILE 85 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 1k5jE1 ILE 85 HD13 -0.01 0.07 -0.19 -0.04 0.88 0.71 1k5jE1 LEU 86 H -0.00 0.45 0.11 -0.55 8.37 8.38 1k5jE1 LEU 86 HA 0.01 0.16 0.71 -0.75 4.35 4.48 1k5jE1 LEU 86 HB2 0.05 -0.02 -0.19 -0.04 1.64 1.43 1k5jE1 LEU 86 HB3 0.05 -0.08 0.27 -0.04 1.64 1.84 1k5jE1 LEU 86 HG 0.03 -0.02 0.07 -0.04 1.64 1.68 1k5jE1 LEU 86 HD13 0.03 -0.00 0.06 -0.04 0.93 0.98 1k5jE1 LEU 86 HD23 0.01 -0.02 0.14 -0.04 0.89 0.98 1k5jE1 PRO 87 HA -0.04 -0.02 0.39 -0.51 4.44 4.26 1k5jE1 PRO 87 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.27 1k5jE1 PRO 87 HB3 -0.03 0.13 0.13 -0.04 2.02 2.21 1k5jE1 PRO 87 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 1k5jE1 PRO 87 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1k5jE1 PRO 87 HD2 -0.00 0.12 0.15 -0.04 3.68 3.91 1k5jE1 PRO 87 HD3 -0.01 0.24 -0.04 -0.04 3.65 3.80 1k5jE1 MET 88 H -0.00 0.24 -0.17 -0.55 8.47 7.99 1k5jE1 MET 88 HA -0.00 0.15 0.69 -0.75 4.52 4.60 1k5jE1 MET 88 HB2 0.00 0.09 0.23 -0.04 2.15 2.42 1k5jE1 MET 88 HB3 -0.00 -0.01 -0.16 -0.04 2.03 1.82 1k5jE1 MET 88 HG2 -0.00 -0.06 -0.09 -0.04 2.63 2.44 1k5jE1 MET 88 HG3 0.00 0.01 -0.41 -0.04 2.56 2.13 1k5jE1 MET 88 HE3 -0.00 0.00 -0.13 -0.04 2.10 1.93 1k5jE1 ALA 89 H 0.01 0.63 0.39 -0.55 8.40 8.89 1k5jE1 ALA 89 HA 0.01 0.09 0.69 -0.75 4.34 4.37 1k5jE1 ALA 89 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 1k5jE1 THR 90 H 0.01 0.17 0.16 -0.55 8.28 8.07 1k5jE1 THR 90 HA 0.01 0.18 0.95 -0.75 4.39 4.78 1k5jE1 THR 90 HB 0.01 -0.04 0.17 -0.04 4.32 4.41 1k5jE1 THR 90 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 1k5jE1 MET 91 H 0.01 0.64 0.12 -0.55 8.47 8.69 1k5jE1 MET 91 HA 0.02 0.09 0.63 -0.75 4.52 4.51 1k5jE1 MET 91 HB2 0.02 -0.03 -0.44 -0.04 2.15 1.66 1k5jE1 MET 91 HB3 0.03 -0.01 -0.13 -0.04 2.03 1.87 1k5jE1 MET 91 HG2 0.02 -0.03 -0.32 -0.04 2.63 2.25 1k5jE1 MET 91 HG3 0.02 -0.03 -0.22 -0.04 2.56 2.28 1k5jE1 MET 91 HE3 0.02 -0.01 -0.40 -0.04 2.10 1.67 1k5jE1 VAL 92 H 0.02 0.23 0.15 -0.55 8.24 8.09 1k5jE1 VAL 92 HA 0.01 0.23 1.07 -0.75 4.13 4.68 1k5jE1 VAL 92 HB 0.01 0.00 0.06 -0.04 2.12 2.15 1k5jE1 VAL 92 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1k5jE1 VAL 92 HG23 0.01 0.03 -0.26 -0.04 0.95 0.69 1k5jE1 GLY 93 H 0.01 0.19 0.12 -0.55 8.43 8.20 1k5jE1 GLY 93 HA2 0.01 0.02 0.30 -0.51 4.01 3.82 1k5jE1 GLY 93 HA3 0.01 0.07 0.39 -0.51 4.01 3.98 1k5jE1 ILE 94 H 0.01 0.11 -0.40 -0.55 8.25 7.42 1k5jE1 ILE 94 HA 0.02 0.21 0.88 -0.75 4.18 4.54 1k5jE1 ILE 94 HB 0.03 -0.07 0.06 -0.04 1.89 1.86 1k5jE1 ILE 94 HG12 0.03 0.06 -0.06 -0.04 1.49 1.49 1k5jE1 ILE 94 HG13 0.02 0.12 -0.21 -0.04 1.21 1.10 1k5jE1 ILE 94 HG23 0.05 0.00 -0.15 -0.04 0.93 0.79 1k5jE1 ILE 94 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1k5jE1 GLU 95 H 0.01 0.31 0.10 -0.55 8.60 8.47 1k5jE1 GLU 95 HA -0.02 0.28 0.96 -0.75 4.29 4.76 1k5jE1 GLU 95 HB2 0.00 0.00 0.03 -0.04 2.09 2.08 1k5jE1 GLU 95 HB3 0.00 0.03 -0.12 -0.04 1.99 1.86 1k5jE1 GLU 95 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.16 1k5jE1 GLU 95 HG3 -0.01 -0.00 -0.20 -0.04 2.34 2.09 1k5jE1 LEU 96 H -0.04 0.65 0.30 -0.55 8.37 8.73 1k5jE1 LEU 96 HA 0.01 0.20 1.01 -0.75 4.35 4.82 1k5jE1 LEU 96 HB2 -0.06 -0.05 -0.03 -0.04 1.64 1.47 1k5jE1 LEU 96 HB3 0.00 0.06 -0.07 -0.04 1.64 1.59 1k5jE1 LEU 96 HG 0.01 -0.08 -0.44 -0.04 1.64 1.09 1k5jE1 LEU 96 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1k5jE1 LEU 96 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1k5jE1 THR 97 H 0.04 0.18 0.13 -0.55 8.28 8.08 1k5jE1 THR 97 HA 0.13 0.32 0.84 -0.75 4.39 4.93 1k5jE1 THR 97 HB 0.03 -0.05 0.16 -0.04 4.32 4.42 1k5jE1 THR 97 HG23 0.05 0.09 -0.01 -0.04 1.22 1.31 1k5jE1 PRO 98 HA 0.05 -0.04 0.31 -0.51 4.44 4.25 1k5jE1 PRO 98 HB2 -0.44 -0.06 0.00 -0.04 2.28 1.73 1k5jE1 PRO 98 HB3 -1.28 -0.00 -0.04 -0.04 2.02 0.66 1k5jE1 PRO 98 HG2 -0.04 0.01 0.04 -0.04 2.03 2.01 1k5jE1 PRO 98 HG3 -0.12 -0.01 -0.07 -0.04 2.03 1.80 1k5jE1 PRO 98 HD2 0.19 0.40 0.17 -0.04 3.68 4.40 1k5jE1 PRO 98 HD3 0.55 0.07 -0.11 -0.04 3.65 4.12 1k5jE1 PRO 99 HA -0.16 0.36 0.59 -0.51 4.44 4.72 1k5jE1 PRO 99 HB2 -0.08 -0.02 -0.06 -0.04 2.28 2.08 1k5jE1 PRO 99 HB3 -0.13 -0.07 0.11 -0.04 2.02 1.88 1k5jE1 PRO 99 HG2 -0.05 -0.00 0.09 -0.04 2.03 2.03 1k5jE1 PRO 99 HG3 -0.08 -0.01 0.09 -0.04 2.03 1.99 1k5jE1 PRO 99 HD2 -0.04 0.07 0.22 -0.04 3.68 3.90 1k5jE1 PRO 99 HD3 -0.05 0.14 0.57 -0.04 3.65 4.27 1k5jE1 VAL 100 H 0.03 0.41 0.28 -0.55 8.24 8.42 1k5jE1 VAL 100 HA -0.09 0.25 0.87 -0.75 4.13 4.40 1k5jE1 VAL 100 HB -0.43 -0.05 -0.14 -0.04 2.12 1.46 1k5jE1 VAL 100 HG13 -0.12 0.04 -0.01 -0.04 0.97 0.83 1k5jE1 VAL 100 HG23 0.23 0.02 -0.28 -0.04 0.95 0.88 1k5jE1 THR 101 H -0.17 0.43 0.25 -0.55 8.28 8.24 1k5jE1 THR 101 HA -0.04 0.24 1.16 -0.75 4.39 4.99 1k5jE1 THR 101 HB -0.05 0.02 0.10 -0.04 4.32 4.35 1k5jE1 THR 101 HG23 0.03 -0.00 -0.25 -0.04 1.22 0.96 1k5jE1 PHE 102 H 0.25 0.76 0.38 -0.55 8.34 9.18 1k5jE1 PHE 102 HA 0.11 0.25 1.01 -0.75 4.62 5.24 1k5jE1 PHE 102 HB2 0.25 -0.01 0.13 -0.04 3.15 3.48 1k5jE1 PHE 102 HB3 0.15 -0.01 -0.04 -0.04 3.06 3.12 1k5jE1 PHE 102 HD2 0.31 0.04 -0.12 -0.04 7.28 7.47 1k5jE1 PHE 102 HE2 0.07 -0.00 -0.16 -0.04 7.38 7.24 1k5jE1 PHE 102 HZ -0.16 0.01 -0.18 -0.04 7.32 6.95 1k5jE1 ARG 103 H 0.17 0.74 0.35 -0.55 8.46 9.18 1k5jE1 ARG 103 HA 0.13 0.39 1.17 -0.75 4.34 5.27 1k5jE1 ARG 103 HB2 0.07 -0.04 -0.19 -0.04 1.90 1.70 1k5jE1 ARG 103 HB3 0.07 -0.05 -0.02 -0.04 1.80 1.76 1k5jE1 ARG 103 HG2 0.05 -0.03 -0.47 -0.04 1.67 1.18 1k5jE1 ARG 103 HG3 0.06 0.07 -0.14 -0.04 1.67 1.62 1k5jE1 ARG 103 HD2 0.03 0.03 -0.14 -0.04 3.22 3.09 1k5jE1 ARG 103 HD3 0.03 -0.03 -0.14 -0.04 3.22 3.04 1k5jE1 LEU 104 H 0.08 0.77 0.27 -0.55 8.37 8.95 1k5jE1 LEU 104 HA 0.07 0.10 0.74 -0.75 4.35 4.51 1k5jE1 LEU 104 HB2 0.06 -0.03 0.04 -0.04 1.64 1.67 1k5jE1 LEU 104 HB3 0.04 -0.01 0.17 -0.04 1.64 1.81 1k5jE1 LEU 104 HG 0.02 0.06 -0.32 -0.04 1.64 1.35 1k5jE1 LEU 104 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.85 1k5jE1 LEU 104 HD23 0.04 -0.04 -0.53 -0.04 0.89 0.31 1k5jE1 LYS 105 H 0.05 0.43 0.27 -0.55 8.42 8.62 1k5jE1 LYS 105 HA 0.03 0.01 0.33 -0.75 4.32 3.93 1k5jE1 LYS 105 HB2 0.04 -0.02 -0.00 -0.04 1.87 1.84 1k5jE1 LYS 105 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 1k5jE1 LYS 105 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 1k5jE1 LYS 105 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.40 1k5jE1 LYS 105 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.56 1k5jE1 LYS 105 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1k5jE1 LYS 105 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1k5jE1 LYS 105 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1k5jE1 ALA 106 H 0.02 0.26 0.02 -0.55 8.40 8.15 1k5jE1 ALA 106 HA -0.03 0.15 0.62 -0.75 4.34 4.33 1k5jE1 ALA 106 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.29 1k5jE1 GLY 107 H -0.12 0.08 0.08 -0.55 8.43 7.92 1k5jE1 GLY 107 HA2 -0.50 0.01 0.35 -0.51 4.01 3.36 1k5jE1 GLY 107 HA3 -0.95 0.14 0.78 -0.51 4.01 3.47 1k5jE1 SER 108 H -0.26 0.14 0.15 -0.55 8.46 7.94 1k5jE1 SER 108 HA -0.03 0.09 0.53 -0.75 4.49 4.33 1k5jE1 SER 108 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 1k5jE1 SER 108 HB3 -0.02 -0.02 0.17 -0.04 3.93 4.02 1k5jE1 GLY 109 H 0.63 0.03 -0.06 -0.55 8.43 8.48 1k5jE1 GLY 109 HA2 0.07 0.10 0.03 -0.51 4.01 3.70 1k5jE1 GLY 109 HA3 0.02 0.16 0.62 -0.51 4.01 4.30 1k5jE1 PRO 110 HA -0.16 0.34 0.59 -0.51 4.44 4.70 1k5jE1 PRO 110 HB2 -0.67 0.06 -0.04 -0.04 2.28 1.59 1k5jE1 PRO 110 HB3 -0.16 0.05 0.07 -0.04 2.02 1.93 1k5jE1 PRO 110 HG2 -0.19 -0.13 0.16 -0.04 2.03 1.82 1k5jE1 PRO 110 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 1k5jE1 PRO 110 HD2 -0.05 0.06 0.29 -0.04 3.68 3.93 1k5jE1 PRO 110 HD3 -0.04 0.12 0.09 -0.04 3.65 3.77 1k5jE1 LEU 111 H -0.26 0.72 0.39 -0.55 8.37 8.68 1k5jE1 LEU 111 HA -0.31 0.20 0.94 -0.75 4.35 4.42 1k5jE1 LEU 111 HB2 -0.05 -0.04 -0.07 -0.04 1.64 1.44 1k5jE1 LEU 111 HB3 -0.07 -0.01 0.09 -0.04 1.64 1.61 1k5jE1 LEU 111 HG -0.08 0.06 -0.09 -0.04 1.64 1.49 1k5jE1 LEU 111 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1k5jE1 LEU 111 HD23 -0.05 -0.01 -0.39 -0.04 0.89 0.40 1k5jE1 TYR 112 H -0.16 0.82 0.38 -0.55 8.29 8.78 1k5jE1 TYR 112 HA -0.17 0.36 1.19 -0.75 4.56 5.18 1k5jE1 TYR 112 HB2 -0.11 -0.04 0.05 -0.04 3.06 2.93 1k5jE1 TYR 112 HB3 -0.16 0.02 0.01 -0.04 2.98 2.81 1k5jE1 TYR 112 HD2 -0.12 0.09 -0.18 -0.04 7.15 6.90 1k5jE1 TYR 112 HE2 -0.07 -0.02 -0.13 -0.04 6.85 6.58 1k5jE1 ILE 113 H -0.18 0.54 0.39 -0.55 8.25 8.45 1k5jE1 ILE 113 HA -0.07 0.28 1.13 -0.75 4.18 4.77 1k5jE1 ILE 113 HB -0.33 -0.09 0.10 -0.04 1.89 1.53 1k5jE1 ILE 113 HG12 -0.11 0.05 -0.16 -0.04 1.49 1.22 1k5jE1 ILE 113 HG13 -0.15 -0.01 -0.36 -0.04 1.21 0.64 1k5jE1 ILE 113 HG23 -0.13 0.02 -0.09 -0.04 0.93 0.69 1k5jE1 ILE 113 HD13 -0.31 -0.01 -0.15 -0.04 0.88 0.37 1k5jE1 SER 114 H -0.00 0.70 0.43 -0.55 8.46 9.04 1k5jE1 SER 114 HA -0.08 0.30 1.18 -0.75 4.49 5.14 1k5jE1 SER 114 HB2 -0.00 0.07 0.19 -0.04 3.95 4.17 1k5jE1 SER 114 HB3 -0.05 -0.01 0.02 -0.04 3.93 3.84 1k5jE1 GLY 115 H 0.26 0.66 0.41 -0.55 8.43 9.21 1k5jE1 GLY 115 HA2 0.11 0.04 0.58 -0.51 4.01 4.23 1k5jE1 GLY 115 HA3 0.21 0.05 0.32 -0.51 4.01 4.09 1k5jE1 GLN 116 H 0.02 0.78 0.32 -0.55 8.47 9.04 1k5jE1 GLN 116 HA 0.12 0.18 1.02 -0.75 4.36 4.92 1k5jE1 GLN 116 HB2 0.02 -0.01 0.17 -0.04 2.15 2.29 1k5jE1 GLN 116 HB3 0.04 0.00 -0.04 -0.04 2.02 1.98 1k5jE1 GLN 116 HG2 0.06 0.01 -0.10 -0.04 2.40 2.32 1k5jE1 GLN 116 HG3 0.05 -0.06 -0.24 -0.04 2.39 2.10 1k5jE1 GLN 116 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 1k5jE1 GLN 116 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 1k5jE1 HIS 117 H 0.20 0.78 0.27 -0.55 8.41 9.12 1k5jE1 HIS 117 HA -0.10 0.20 1.00 -0.75 4.63 4.97 1k5jE1 HIS 117 HB2 -0.12 -0.10 0.04 -0.04 3.26 3.04 1k5jE1 HIS 117 HB3 0.15 0.06 0.18 -0.04 3.20 3.54 1k5jE1 HIS 117 HD2 0.19 0.16 -0.01 -0.04 6.97 7.26 1k5jE1 HIS 117 HE1 0.10 -0.04 -0.05 -0.04 7.75 7.72 1k5jE1 VAL 118 H 0.00 0.59 0.39 -0.55 8.24 8.67 1k5jE1 VAL 118 HA -0.11 0.36 1.16 -0.75 4.13 4.78 1k5jE1 VAL 118 HB -0.04 0.10 0.01 -0.04 2.12 2.15 1k5jE1 VAL 118 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.74 1k5jE1 VAL 118 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 1k5jE1 ALA 119 H -0.10 0.66 0.22 -0.55 8.40 8.63 1k5jE1 ALA 119 HA -0.22 0.32 0.48 -0.75 4.34 4.16 1k5jE1 ALA 119 HB3 -0.25 0.01 -0.05 -0.04 1.41 1.07