============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 27 1.000 -14.066 0.218 -11.620 -99.200 -91.000 TYR 34 0.840 -6.904 -3.727 -3.277 -99.200 -91.000 PHE 51 1.000 -7.337 -2.481 1.122 -99.200 -91.000 HIS 59 0.900 10.191 2.633 -6.564 -99.200 -91.000 TRP 69 1.040 -0.076 16.274 -7.341 -99.200 -91.000 TRP6 69 1.020 -1.931 17.731 -7.279 -99.200 -91.000 TYR 83 0.840 9.770 -2.554 -9.080 -99.200 -91.000 TYR 94 0.840 -7.160 1.912 -8.130 -99.200 -91.000 TYR 105 0.840 -11.773 1.688 -7.755 -99.200 -91.000 HIS 111 0.900 -15.191 -5.747 5.612 -99.200 -91.000 PHE 120 1.000 -14.347 20.923 2.555 -99.200 -91.000 PHE 130 1.000 -18.467 23.293 14.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7qA1 PRO 15 HA -0.00 -0.01 0.17 -0.51 4.44 4.09 1d7qA1 PRO 15 HB2 -0.00 -0.00 -0.09 -0.04 2.28 2.14 1d7qA1 PRO 15 HB3 -0.00 0.01 0.03 -0.04 2.02 2.03 1d7qA1 PRO 15 HG2 -0.00 -0.03 0.01 -0.04 2.03 1.97 1d7qA1 PRO 15 HG3 -0.00 0.03 0.01 -0.04 2.03 2.02 1d7qA1 PRO 15 HD2 -0.00 0.00 0.05 -0.04 3.68 3.68 1d7qA1 PRO 15 HD3 -0.00 0.03 0.03 -0.04 3.65 3.67 1d7qA1 LYS 16 H -0.00 0.21 0.01 -0.55 8.42 8.09 1d7qA1 LYS 16 HA -0.00 0.09 0.43 -0.75 4.32 4.08 1d7qA1 LYS 16 HB2 -0.00 0.01 0.18 -0.04 1.87 2.02 1d7qA1 LYS 16 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 1d7qA1 LYS 16 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 1d7qA1 LYS 16 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1d7qA1 LYS 16 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 1d7qA1 LYS 16 HD3 -0.00 0.01 -0.10 -0.04 1.68 1.55 1d7qA1 LYS 16 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1d7qA1 LYS 16 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.92 1d7qA1 ASN 17 H -0.00 0.49 0.13 -0.55 8.53 8.61 1d7qA1 ASN 17 HA -0.00 0.10 0.52 -0.75 4.76 4.62 1d7qA1 ASN 17 HB2 -0.00 0.05 0.19 -0.04 2.88 3.08 1d7qA1 ASN 17 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.88 1d7qA1 ASN 17 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 1d7qA1 ASN 17 HD22 -0.00 0.00 -0.05 -0.04 7.74 7.65 1d7qA1 LYS 18 H -0.00 0.45 0.04 -0.55 8.42 8.36 1d7qA1 LYS 18 HA -0.00 0.02 0.33 -0.75 4.32 3.92 1d7qA1 LYS 18 HB2 -0.00 0.15 0.12 -0.04 1.87 2.10 1d7qA1 LYS 18 HB3 -0.00 0.02 0.03 -0.04 1.79 1.81 1d7qA1 LYS 18 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.43 1d7qA1 LYS 18 HG3 -0.00 -0.05 -0.10 -0.04 1.46 1.27 1d7qA1 LYS 18 HD2 -0.00 0.05 -0.09 -0.04 1.69 1.62 1d7qA1 LYS 18 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1d7qA1 LYS 18 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1d7qA1 LYS 18 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1d7qA1 GLY 19 H -0.00 0.49 0.39 -0.55 8.43 8.76 1d7qA1 GLY 19 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 1d7qA1 GLY 19 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.84 1d7qA1 LYS 20 H -0.00 0.16 0.09 -0.55 8.42 8.12 1d7qA1 LYS 20 HA -0.00 0.20 0.79 -0.75 4.32 4.56 1d7qA1 LYS 20 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 1d7qA1 LYS 20 HB3 -0.00 0.00 -0.01 -0.04 1.79 1.74 1d7qA1 LYS 20 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.46 1d7qA1 LYS 20 HG3 -0.00 0.01 0.16 -0.04 1.46 1.59 1d7qA1 LYS 20 HD2 -0.00 0.02 0.08 -0.04 1.69 1.76 1d7qA1 LYS 20 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1d7qA1 LYS 20 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1d7qA1 LYS 20 HE3 -0.00 0.01 0.05 -0.04 2.99 3.00 1d7qA1 GLY 21 H -0.00 0.23 -0.43 -0.55 8.43 7.68 1d7qA1 GLY 21 HA2 -0.00 0.03 0.38 -0.51 4.01 3.90 1d7qA1 GLY 21 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 1d7qA1 GLY 22 H -0.00 0.25 0.36 -0.55 8.43 8.50 1d7qA1 GLY 22 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1d7qA1 GLY 22 HA3 -0.00 0.09 0.73 -0.51 4.01 4.31 1d7qA1 LYS 23 H -0.00 0.18 0.03 -0.55 8.42 8.08 1d7qA1 LYS 23 HA -0.00 0.02 0.35 -0.75 4.32 3.93 1d7qA1 LYS 23 HB2 -0.00 -0.00 -0.52 -0.04 1.87 1.30 1d7qA1 LYS 23 HB3 -0.00 0.02 0.22 -0.04 1.79 1.99 1d7qA1 LYS 23 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 1d7qA1 LYS 23 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1d7qA1 LYS 23 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1d7qA1 LYS 23 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 1d7qA1 LYS 23 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1d7qA1 LYS 23 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84 1d7qA1 ASN 24 H -0.00 0.72 0.25 -0.55 8.53 8.96 1d7qA1 ASN 24 HA -0.00 -0.01 0.39 -0.75 4.76 4.39 1d7qA1 ASN 24 HB2 -0.00 0.04 0.20 -0.04 2.88 3.08 1d7qA1 ASN 24 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.79 1d7qA1 ASN 24 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 1d7qA1 ASN 24 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1d7qA1 ARG 25 H -0.00 0.35 0.39 -0.55 8.46 8.65 1d7qA1 ARG 25 HA -0.00 0.05 0.57 -0.75 4.34 4.21 1d7qA1 ARG 25 HB2 -0.00 0.01 -0.49 -0.04 1.90 1.38 1d7qA1 ARG 25 HB3 -0.00 0.01 -0.06 -0.04 1.80 1.70 1d7qA1 ARG 25 HG2 -0.00 -0.06 -0.14 -0.04 1.67 1.42 1d7qA1 ARG 25 HG3 -0.00 0.03 0.03 -0.04 1.67 1.69 1d7qA1 ARG 25 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.06 1d7qA1 ARG 25 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.11 1d7qA1 ARG 26 H -0.00 0.20 0.01 -0.55 8.46 8.12 1d7qA1 ARG 26 HA -0.00 0.18 0.89 -0.75 4.34 4.65 1d7qA1 ARG 26 HB2 -0.00 0.01 -0.11 -0.04 1.90 1.76 1d7qA1 ARG 26 HB3 -0.00 0.01 0.18 -0.04 1.80 1.95 1d7qA1 ARG 26 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 1d7qA1 ARG 26 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.63 1d7qA1 ARG 26 HD2 -0.00 -0.01 -0.12 -0.04 3.22 3.06 1d7qA1 ARG 26 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 1d7qA1 ARG 27 H -0.00 0.25 -0.11 -0.55 8.46 8.05 1d7qA1 ARG 27 HA -0.00 0.14 0.80 -0.75 4.34 4.52 1d7qA1 ARG 27 HB2 -0.00 0.07 0.04 -0.04 1.90 1.96 1d7qA1 ARG 27 HB3 -0.00 0.01 -0.13 -0.04 1.80 1.63 1d7qA1 ARG 27 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 1d7qA1 ARG 27 HG3 -0.00 -0.02 0.11 -0.04 1.67 1.72 1d7qA1 ARG 27 HD2 -0.00 0.03 0.13 -0.04 3.22 3.33 1d7qA1 ARG 27 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 1d7qA1 GLY 28 H -0.00 0.11 -0.09 -0.55 8.43 7.91 1d7qA1 GLY 28 HA2 -0.00 0.22 0.82 -0.51 4.01 4.55 1d7qA1 GLY 28 HA3 -0.00 -0.08 0.35 -0.51 4.01 3.77 1d7qA1 LYS 29 H -0.00 0.02 0.01 -0.55 8.42 7.89 1d7qA1 LYS 29 HA -0.00 0.17 0.58 -0.75 4.32 4.32 1d7qA1 LYS 29 HB2 -0.00 -0.11 -0.14 -0.04 1.87 1.57 1d7qA1 LYS 29 HB3 -0.00 0.09 0.09 -0.04 1.79 1.93 1d7qA1 LYS 29 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.40 1d7qA1 LYS 29 HG3 -0.00 0.04 0.14 -0.04 1.46 1.59 1d7qA1 LYS 29 HD2 -0.00 0.10 0.06 -0.04 1.69 1.80 1d7qA1 LYS 29 HD3 -0.00 -0.12 -0.24 -0.04 1.68 1.28 1d7qA1 LYS 29 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1d7qA1 LYS 29 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1d7qA1 ASN 30 H -0.00 0.04 0.12 -0.55 8.53 8.14 1d7qA1 ASN 30 HA -0.00 -0.01 0.32 -0.75 4.76 4.32 1d7qA1 ASN 30 HB2 -0.00 0.26 0.04 -0.04 2.88 3.14 1d7qA1 ASN 30 HB3 -0.00 -0.12 0.20 -0.04 2.79 2.83 1d7qA1 ASN 30 HD21 -0.00 0.13 -0.13 -0.04 7.03 6.99 1d7qA1 ASN 30 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 1d7qA1 GLU 31 H -0.00 0.01 0.18 -0.55 8.60 8.25 1d7qA1 GLU 31 HA -0.00 -0.06 0.38 -0.75 4.29 3.86 1d7qA1 GLU 31 HB2 -0.00 0.02 -0.28 -0.04 2.09 1.79 1d7qA1 GLU 31 HB3 -0.00 0.15 0.32 -0.04 1.99 2.42 1d7qA1 GLU 31 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.35 1d7qA1 GLU 31 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.30 1d7qA1 ASN 32 H -0.00 -0.09 -0.00 -0.55 8.53 7.89 1d7qA1 ASN 32 HA -0.00 -0.06 0.30 -0.75 4.76 4.25 1d7qA1 ASN 32 HB2 -0.00 -0.07 -0.32 -0.04 2.88 2.44 1d7qA1 ASN 32 HB3 -0.00 0.27 0.11 -0.04 2.79 3.12 1d7qA1 ASN 32 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1d7qA1 ASN 32 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1d7qA1 GLU 33 H -0.00 0.01 0.10 -0.55 8.60 8.16 1d7qA1 GLU 33 HA -0.00 0.21 0.65 -0.75 4.29 4.39 1d7qA1 GLU 33 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 1d7qA1 GLU 33 HB3 -0.00 0.03 0.04 -0.04 1.99 2.01 1d7qA1 GLU 33 HG2 -0.00 0.06 0.11 -0.04 2.34 2.46 1d7qA1 GLU 33 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 1d7qA1 SER 34 H -0.00 0.21 0.16 -0.55 8.46 8.28 1d7qA1 SER 34 HA -0.01 0.14 0.83 -0.75 4.49 4.70 1d7qA1 SER 34 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 1d7qA1 SER 34 HB3 -0.01 0.14 -0.16 -0.04 3.93 3.86 1d7qA1 GLU 35 H -0.01 0.02 0.08 -0.55 8.60 8.15 1d7qA1 GLU 35 HA -0.01 0.14 0.42 -0.75 4.29 4.09 1d7qA1 GLU 35 HB2 -0.01 0.05 -0.41 -0.04 2.09 1.68 1d7qA1 GLU 35 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1d7qA1 GLU 35 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1d7qA1 GLU 35 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.38 1d7qA1 LYS 36 H -0.02 0.15 0.11 -0.55 8.42 8.10 1d7qA1 LYS 36 HA -0.03 0.06 0.32 -0.75 4.32 3.91 1d7qA1 LYS 36 HB2 -0.02 0.02 -0.44 -0.04 1.87 1.39 1d7qA1 LYS 36 HB3 -0.03 0.01 0.29 -0.04 1.79 2.03 1d7qA1 LYS 36 HG2 -0.04 -0.01 0.06 -0.04 1.46 1.43 1d7qA1 LYS 36 HG3 -0.05 0.04 0.02 -0.04 1.46 1.43 1d7qA1 LYS 36 HD2 -0.07 0.00 0.09 -0.04 1.69 1.67 1d7qA1 LYS 36 HD3 -0.05 -0.06 0.11 -0.04 1.68 1.64 1d7qA1 LYS 36 HE2 -0.08 -0.02 0.03 -0.04 2.99 2.87 1d7qA1 LYS 36 HE3 -0.08 0.02 0.03 -0.04 2.99 2.91 1d7qA1 ARG 37 H -0.02 -0.08 -0.28 -0.55 8.46 7.53 1d7qA1 ARG 37 HA -0.02 0.19 0.79 -0.75 4.34 4.55 1d7qA1 ARG 37 HB2 -0.01 -0.06 0.06 -0.04 1.90 1.86 1d7qA1 ARG 37 HB3 -0.01 0.02 0.10 -0.04 1.80 1.87 1d7qA1 ARG 37 HG2 -0.01 0.15 -0.28 -0.04 1.67 1.49 1d7qA1 ARG 37 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.52 1d7qA1 ARG 37 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 1d7qA1 ARG 37 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1d7qA1 GLU 38 H -0.03 0.32 -0.28 -0.55 8.60 8.05 1d7qA1 GLU 38 HA -0.04 0.23 0.84 -0.75 4.29 4.57 1d7qA1 GLU 38 HB2 -0.04 -0.04 -0.01 -0.04 2.09 1.96 1d7qA1 GLU 38 HB3 -0.05 0.03 0.03 -0.04 1.99 1.95 1d7qA1 GLU 38 HG2 -0.03 -0.04 -0.32 -0.04 2.34 1.91 1d7qA1 GLU 38 HG3 -0.03 -0.00 -0.07 -0.04 2.34 2.19 1d7qA1 LEU 39 H -0.07 0.19 -0.11 -0.55 8.37 7.83 1d7qA1 LEU 39 HA -0.11 -0.00 0.45 -0.75 4.35 3.94 1d7qA1 LEU 39 HB2 -0.07 -0.04 0.05 -0.04 1.64 1.54 1d7qA1 LEU 39 HB3 -0.20 0.03 0.11 -0.04 1.64 1.54 1d7qA1 LEU 39 HG -0.57 0.10 -0.32 -0.04 1.64 0.81 1d7qA1 LEU 39 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 1d7qA1 LEU 39 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 1d7qA1 VAL 40 H -0.15 0.14 0.24 -0.55 8.24 7.91 1d7qA1 VAL 40 HA -0.28 0.14 0.74 -0.75 4.13 3.98 1d7qA1 VAL 40 HB -0.02 -0.08 -0.01 -0.04 2.12 1.96 1d7qA1 VAL 40 HG13 -0.02 0.04 -0.09 -0.04 0.97 0.85 1d7qA1 VAL 40 HG23 -0.07 0.06 -0.06 -0.04 0.95 0.84 1d7qA1 PHE 41 H -0.14 0.16 0.11 -0.55 8.34 7.92 1d7qA1 PHE 41 HA -0.86 0.12 0.78 -0.75 4.62 3.91 1d7qA1 PHE 41 HB2 -0.19 0.04 0.03 -0.04 3.15 2.99 1d7qA1 PHE 41 HB3 -0.31 0.03 0.11 -0.04 3.06 2.84 1d7qA1 PHE 41 HD2 -0.58 -0.04 -0.06 -0.04 7.28 6.55 1d7qA1 PHE 41 HE2 0.12 -0.01 -0.21 -0.04 7.38 7.24 1d7qA1 PHE 41 HZ 0.01 -0.04 -0.12 -0.04 7.32 7.12 1d7qA1 LYS 42 H -0.06 0.15 0.09 -0.55 8.42 8.05 1d7qA1 LYS 42 HA 0.23 -0.07 0.22 -0.75 4.32 3.96 1d7qA1 LYS 42 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1d7qA1 LYS 42 HB3 0.03 0.06 -0.06 -0.04 1.79 1.77 1d7qA1 LYS 42 HG2 0.16 -0.14 -0.00 -0.04 1.46 1.44 1d7qA1 LYS 42 HG3 0.19 -0.13 0.04 -0.04 1.46 1.52 1d7qA1 LYS 42 HD2 0.07 0.08 -0.02 -0.04 1.69 1.77 1d7qA1 LYS 42 HD3 0.12 0.11 0.24 -0.04 1.68 2.11 1d7qA1 LYS 42 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1d7qA1 LYS 42 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1d7qA1 GLU 43 H 0.10 0.10 0.08 -0.55 8.60 8.33 1d7qA1 GLU 43 HA 0.04 0.23 0.91 -0.75 4.29 4.72 1d7qA1 GLU 43 HB2 0.04 -0.09 -0.04 -0.04 2.09 1.97 1d7qA1 GLU 43 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1d7qA1 GLU 43 HG2 0.03 0.07 -0.07 -0.04 2.34 2.33 1d7qA1 GLU 43 HG3 0.05 0.04 -0.30 -0.04 2.34 2.10 1d7qA1 ASP 44 H 0.02 0.16 0.14 -0.55 8.40 8.17 1d7qA1 ASP 44 HA 0.02 0.07 0.49 -0.75 4.63 4.46 1d7qA1 ASP 44 HB2 0.01 -0.01 0.17 -0.04 2.71 2.85 1d7qA1 ASP 44 HB3 0.01 0.03 0.03 -0.04 2.70 2.74 1d7qA1 GLY 45 H 0.03 0.20 0.23 -0.55 8.43 8.34 1d7qA1 GLY 45 HA2 0.03 0.03 0.41 -0.51 4.01 3.96 1d7qA1 GLY 45 HA3 0.02 0.13 0.69 -0.51 4.01 4.34 1d7qA1 GLN 46 H 0.04 0.39 -0.46 -0.55 8.47 7.90 1d7qA1 GLN 46 HA 0.05 -0.10 1.11 -0.75 4.36 4.67 1d7qA1 GLN 46 HB2 0.07 -0.08 -0.10 -0.04 2.15 1.99 1d7qA1 GLN 46 HB3 0.05 0.08 -0.28 -0.04 2.02 1.84 1d7qA1 GLN 46 HG2 0.03 0.12 -0.37 -0.04 2.40 2.14 1d7qA1 GLN 46 HG3 0.03 -0.02 -0.17 -0.04 2.39 2.19 1d7qA1 GLN 46 HE21 0.02 0.03 -0.08 -0.04 6.97 6.90 1d7qA1 GLN 46 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 1d7qA1 GLU 47 H 0.08 0.52 0.37 -0.55 8.60 9.02 1d7qA1 GLU 47 HA 0.16 0.20 1.03 -0.75 4.29 4.93 1d7qA1 GLU 47 HB2 0.07 0.03 -0.07 -0.04 2.09 2.08 1d7qA1 GLU 47 HB3 0.06 -0.06 0.00 -0.04 1.99 1.95 1d7qA1 GLU 47 HG2 0.01 0.27 -0.00 -0.04 2.34 2.57 1d7qA1 GLU 47 HG3 0.15 -0.02 0.15 -0.04 2.34 2.59 1d7qA1 TYR 48 H 0.41 0.17 0.22 -0.55 8.29 8.53 1d7qA1 TYR 48 HA 0.20 0.08 0.95 -0.75 4.56 5.03 1d7qA1 TYR 48 HB2 0.29 0.12 0.20 -0.04 3.06 3.64 1d7qA1 TYR 48 HB3 0.16 -0.03 0.14 -0.04 2.98 3.22 1d7qA1 TYR 48 HD2 -0.03 0.01 0.06 -0.04 7.15 7.14 1d7qA1 TYR 48 HE2 -1.05 0.05 -0.06 -0.04 6.85 5.74 1d7qA1 ALA 49 H 0.23 0.75 0.38 -0.55 8.40 9.22 1d7qA1 ALA 49 HA -0.09 0.01 0.73 -0.75 4.34 4.24 1d7qA1 ALA 49 HB3 0.03 -0.00 -0.22 -0.04 1.41 1.17 1d7qA1 GLN 50 H 0.07 0.27 -0.07 -0.55 8.47 8.19 1d7qA1 GLN 50 HA 0.20 0.24 1.00 -0.75 4.36 5.05 1d7qA1 GLN 50 HB2 0.06 -0.06 0.01 -0.04 2.15 2.12 1d7qA1 GLN 50 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1d7qA1 GLN 50 HG2 0.29 0.02 -0.04 -0.04 2.40 2.63 1d7qA1 GLN 50 HG3 0.18 -0.02 -0.06 -0.04 2.39 2.44 1d7qA1 GLN 50 HE21 0.13 -0.09 -0.18 -0.04 6.97 6.79 1d7qA1 GLN 50 HE22 0.05 0.03 -0.06 -0.04 7.69 7.67 1d7qA1 VAL 51 H 0.09 0.44 0.17 -0.55 8.24 8.39 1d7qA1 VAL 51 HA 0.03 -0.08 0.58 -0.75 4.13 3.90 1d7qA1 VAL 51 HB 0.05 -0.01 0.06 -0.04 2.12 2.17 1d7qA1 VAL 51 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 1d7qA1 VAL 51 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.86 1d7qA1 ILE 52 H 0.01 0.27 0.57 -0.55 8.25 8.56 1d7qA1 ILE 52 HA 0.00 0.30 1.04 -0.75 4.18 4.76 1d7qA1 ILE 52 HB -0.01 -0.05 0.06 -0.04 1.89 1.84 1d7qA1 ILE 52 HG12 -0.03 0.08 -0.09 -0.04 1.49 1.41 1d7qA1 ILE 52 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.08 1d7qA1 ILE 52 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1d7qA1 ILE 52 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1d7qA1 LYS 53 H 0.00 0.54 0.42 -0.55 8.42 8.83 1d7qA1 LYS 53 HA 0.00 0.18 0.85 -0.75 4.32 4.59 1d7qA1 LYS 53 HB2 -0.00 -0.06 -0.05 -0.04 1.87 1.72 1d7qA1 LYS 53 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.70 1d7qA1 LYS 53 HG2 -0.00 0.19 0.08 -0.04 1.46 1.68 1d7qA1 LYS 53 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1d7qA1 LYS 53 HD2 -0.00 0.06 0.08 -0.04 1.69 1.78 1d7qA1 LYS 53 HD3 -0.00 0.00 0.13 -0.04 1.68 1.76 1d7qA1 LYS 53 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1d7qA1 LYS 53 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1d7qA1 MET 54 H 0.00 0.25 0.19 -0.55 8.47 8.36 1d7qA1 MET 54 HA 0.00 -0.01 1.05 -0.75 4.52 4.81 1d7qA1 MET 54 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1d7qA1 MET 54 HB3 0.00 0.10 -0.07 -0.04 2.03 2.02 1d7qA1 MET 54 HG2 0.01 -0.02 0.01 -0.04 2.63 2.60 1d7qA1 MET 54 HG3 0.02 -0.04 -0.31 -0.04 2.56 2.18 1d7qA1 MET 54 HE3 0.03 0.01 0.02 -0.04 2.10 2.11 1d7qA1 LEU 55 H -0.01 0.16 0.22 -0.55 8.37 8.19 1d7qA1 LEU 55 HA -0.01 0.24 0.93 -0.75 4.35 4.75 1d7qA1 LEU 55 HB2 -0.04 -0.02 -0.13 -0.04 1.64 1.42 1d7qA1 LEU 55 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 1d7qA1 LEU 55 HG -0.02 -0.06 -0.33 -0.04 1.64 1.19 1d7qA1 LEU 55 HD13 -0.02 0.01 -0.23 -0.04 0.93 0.64 1d7qA1 LEU 55 HD23 -0.01 0.04 -0.49 -0.04 0.89 0.39 1d7qA1 GLY 56 H -0.02 0.27 0.17 -0.55 8.43 8.30 1d7qA1 GLY 56 HA2 -0.02 0.23 0.61 -0.51 4.01 4.32 1d7qA1 GLY 56 HA3 -0.03 -0.09 0.40 -0.51 4.01 3.79 1d7qA1 ASN 57 H -0.02 0.07 0.22 -0.55 8.53 8.26 1d7qA1 ASN 57 HA 0.02 0.27 0.96 -0.75 4.76 5.25 1d7qA1 ASN 57 HB2 0.03 0.08 0.07 -0.04 2.88 3.01 1d7qA1 ASN 57 HB3 0.00 0.05 0.03 -0.04 2.79 2.83 1d7qA1 ASN 57 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 1d7qA1 ASN 57 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1d7qA1 GLY 58 H -0.03 -0.05 0.17 -0.55 8.43 7.98 1d7qA1 GLY 58 HA2 -0.00 0.30 0.86 -0.51 4.01 4.66 1d7qA1 GLY 58 HA3 -0.03 0.05 0.36 -0.51 4.01 3.88 1d7qA1 ARG 59 H -0.06 0.11 -0.19 -0.55 8.46 7.76 1d7qA1 ARG 59 HA -0.13 0.09 0.68 -0.75 4.34 4.22 1d7qA1 ARG 59 HB2 -0.39 0.07 -0.02 -0.04 1.90 1.51 1d7qA1 ARG 59 HB3 -0.49 0.08 -0.31 -0.04 1.80 1.05 1d7qA1 ARG 59 HG2 -0.12 -0.11 -0.11 -0.04 1.67 1.28 1d7qA1 ARG 59 HG3 -0.09 -0.06 -0.38 -0.04 1.67 1.10 1d7qA1 ARG 59 HD2 -0.06 0.01 -0.14 -0.04 3.22 2.99 1d7qA1 ARG 59 HD3 -0.14 0.06 -0.12 -0.04 3.22 2.98 1d7qA1 LEU 60 H -0.01 0.47 0.12 -0.55 8.37 8.40 1d7qA1 LEU 60 HA -0.01 -0.12 0.80 -0.75 4.35 4.27 1d7qA1 LEU 60 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 1d7qA1 LEU 60 HB3 0.01 0.04 -0.25 -0.04 1.64 1.40 1d7qA1 LEU 60 HG 0.03 0.18 0.00 -0.04 1.64 1.81 1d7qA1 LEU 60 HD13 0.03 -0.00 -0.39 -0.04 0.93 0.52 1d7qA1 LEU 60 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 1d7qA1 GLU 61 H 0.00 0.65 0.35 -0.55 8.60 9.06 1d7qA1 GLU 61 HA 0.00 0.16 1.05 -0.75 4.29 4.75 1d7qA1 GLU 61 HB2 -0.00 -0.02 -0.13 -0.04 2.09 1.89 1d7qA1 GLU 61 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1d7qA1 GLU 61 HG2 -0.01 -0.06 -0.17 -0.04 2.34 2.06 1d7qA1 GLU 61 HG3 -0.01 0.08 -0.05 -0.04 2.34 2.32 1d7qA1 ALA 62 H 0.00 0.55 0.38 -0.55 8.40 8.78 1d7qA1 ALA 62 HA 0.00 -0.05 1.09 -0.75 4.34 4.64 1d7qA1 ALA 62 HB3 0.02 0.00 -0.37 -0.04 1.41 1.03 1d7qA1 MET 63 H -0.01 0.92 0.32 -0.55 8.47 9.15 1d7qA1 MET 63 HA -0.03 0.28 1.12 -0.75 4.52 5.14 1d7qA1 MET 63 HB2 -0.04 -0.01 -0.04 -0.04 2.15 2.01 1d7qA1 MET 63 HB3 -0.07 0.05 0.14 -0.04 2.03 2.12 1d7qA1 MET 63 HG2 -0.08 0.00 -0.10 -0.04 2.63 2.42 1d7qA1 MET 63 HG3 -0.11 -0.01 -0.31 -0.04 2.56 2.08 1d7qA1 MET 63 HE3 -0.03 -0.01 -0.28 -0.04 2.10 1.74 1d7qA1 CYS 64 H -0.03 0.75 0.32 -0.55 8.50 8.99 1d7qA1 CYS 64 HA -0.04 -0.03 0.56 -0.75 4.58 4.31 1d7qA1 CYS 64 HB2 -0.03 0.06 0.10 -0.04 2.97 3.05 1d7qA1 CYS 64 HB3 -0.02 -0.09 0.19 -0.04 2.97 3.01 1d7qA1 PHE 65 H 0.01 0.18 0.22 -0.55 8.34 8.20 1d7qA1 PHE 65 HA -0.04 0.12 0.34 -0.75 4.62 4.29 1d7qA1 PHE 65 HB2 -0.47 -0.02 0.09 -0.04 3.15 2.70 1d7qA1 PHE 65 HB3 0.10 0.09 -0.02 -0.04 3.06 3.19 1d7qA1 PHE 65 HD2 -0.04 -0.04 -0.02 -0.04 7.28 7.13 1d7qA1 PHE 65 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.37 1d7qA1 PHE 65 HZ 0.12 0.01 -0.07 -0.04 7.32 7.33 1d7qA1 ASP 66 H 0.03 -0.05 -0.61 -0.55 8.40 7.22 1d7qA1 ASP 66 HA 0.08 0.13 0.45 -0.75 4.63 4.54 1d7qA1 ASP 66 HB2 0.04 -0.07 0.02 -0.04 2.71 2.66 1d7qA1 ASP 66 HB3 0.03 0.01 -0.13 -0.04 2.70 2.56 1d7qA1 GLY 67 H -0.01 0.74 -0.28 -0.55 8.43 8.34 1d7qA1 GLY 67 HA2 -0.03 0.02 0.20 -0.51 4.01 3.70 1d7qA1 GLY 67 HA3 -0.00 0.17 0.79 -0.51 4.01 4.46 1d7qA1 VAL 68 H -0.02 0.21 0.14 -0.55 8.24 8.02 1d7qA1 VAL 68 HA -0.01 0.24 0.94 -0.75 4.13 4.54 1d7qA1 VAL 68 HB -0.01 -0.13 0.02 -0.04 2.12 1.96 1d7qA1 VAL 68 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1d7qA1 VAL 68 HG23 0.00 0.02 -0.30 -0.04 0.95 0.63 1d7qA1 LYS 69 H -0.01 0.23 0.14 -0.55 8.42 8.22 1d7qA1 LYS 69 HA -0.02 0.23 1.08 -0.75 4.32 4.85 1d7qA1 LYS 69 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 1d7qA1 LYS 69 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1d7qA1 LYS 69 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.31 1d7qA1 LYS 69 HG3 -0.02 0.09 -0.00 -0.04 1.46 1.49 1d7qA1 LYS 69 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.53 1d7qA1 LYS 69 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1d7qA1 LYS 69 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1d7qA1 LYS 69 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1d7qA1 ARG 70 H -0.02 0.49 0.35 -0.55 8.46 8.73 1d7qA1 ARG 70 HA -0.03 0.18 0.79 -0.75 4.34 4.53 1d7qA1 ARG 70 HB2 -0.07 -0.06 0.18 -0.04 1.90 1.91 1d7qA1 ARG 70 HB3 -0.04 0.24 -0.05 -0.04 1.80 1.91 1d7qA1 ARG 70 HG2 -0.02 -0.04 -0.21 -0.04 1.67 1.36 1d7qA1 ARG 70 HG3 -0.03 -0.10 -0.28 -0.04 1.67 1.22 1d7qA1 ARG 70 HD2 -0.03 -0.10 -0.38 -0.04 3.22 2.67 1d7qA1 ARG 70 HD3 -0.04 0.18 -0.67 -0.04 3.22 2.66 1d7qA1 LEU 71 H -0.05 0.23 0.19 -0.55 8.37 8.19 1d7qA1 LEU 71 HA 0.01 0.20 1.08 -0.75 4.35 4.88 1d7qA1 LEU 71 HB2 0.02 -0.01 0.21 -0.04 1.64 1.82 1d7qA1 LEU 71 HB3 0.07 0.00 0.01 -0.04 1.64 1.68 1d7qA1 LEU 71 HG 0.02 0.00 -0.05 -0.04 1.64 1.57 1d7qA1 LEU 71 HD13 -0.00 0.04 -0.19 -0.04 0.93 0.74 1d7qA1 LEU 71 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1d7qA1 CYS 72 H 0.02 0.26 0.18 -0.55 8.50 8.41 1d7qA1 CYS 72 HA 0.00 0.37 0.77 -0.75 4.58 4.96 1d7qA1 CYS 72 HB2 0.03 -0.02 -0.04 -0.04 2.97 2.90 1d7qA1 CYS 72 HB3 0.04 -0.08 -0.23 -0.04 2.97 2.65 1d7qA1 HIS 73 H 0.15 0.47 0.41 -0.55 8.41 8.91 1d7qA1 HIS 73 HA 0.02 0.01 0.75 -0.75 4.63 4.65 1d7qA1 HIS 73 HB2 0.12 -0.07 0.20 -0.04 3.26 3.47 1d7qA1 HIS 73 HB3 0.07 0.18 0.08 -0.04 3.20 3.49 1d7qA1 HIS 73 HD2 0.10 0.01 0.02 -0.04 6.97 7.05 1d7qA1 HIS 73 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.62 1d7qA1 ILE 74 H 0.03 0.26 -0.03 -0.55 8.25 7.96 1d7qA1 ILE 74 HA 0.04 -0.07 0.44 -0.75 4.18 3.83 1d7qA1 ILE 74 HB 0.03 -0.06 -0.05 -0.04 1.89 1.77 1d7qA1 ILE 74 HG12 0.03 -0.01 -0.03 -0.04 1.49 1.43 1d7qA1 ILE 74 HG13 0.03 -0.12 -0.03 -0.04 1.21 1.05 1d7qA1 ILE 74 HG23 0.03 0.18 0.11 -0.04 0.93 1.21 1d7qA1 ILE 74 HD13 0.06 0.02 0.05 -0.04 0.88 0.97 1d7qA1 ARG 75 H 0.02 0.08 0.14 -0.55 8.46 8.15 1d7qA1 ARG 75 HA 0.04 0.09 0.35 -0.75 4.34 4.07 1d7qA1 ARG 75 HB2 -0.00 0.33 0.16 -0.04 1.90 2.35 1d7qA1 ARG 75 HB3 -0.00 -0.38 0.03 -0.04 1.80 1.41 1d7qA1 ARG 75 HG2 -0.01 0.16 0.17 -0.04 1.67 1.96 1d7qA1 ARG 75 HG3 0.00 -0.33 0.22 -0.04 1.67 1.52 1d7qA1 ARG 75 HD2 0.03 0.26 -0.01 -0.04 3.22 3.46 1d7qA1 ARG 75 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 1d7qA1 GLY 76 H 0.02 0.08 0.21 -0.55 8.43 8.19 1d7qA1 GLY 76 HA2 0.02 0.29 0.79 -0.51 4.01 4.60 1d7qA1 GLY 76 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 1d7qA1 LYS 77 H 0.00 0.06 0.17 -0.55 8.42 8.10 1d7qA1 LYS 77 HA -0.00 0.21 0.56 -0.75 4.32 4.33 1d7qA1 LYS 77 HB2 -0.01 -0.05 0.17 -0.04 1.87 1.94 1d7qA1 LYS 77 HB3 -0.02 0.07 -0.03 -0.04 1.79 1.78 1d7qA1 LYS 77 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 1d7qA1 LYS 77 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1d7qA1 LYS 77 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1d7qA1 LYS 77 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1d7qA1 LYS 77 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1d7qA1 LYS 77 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1d7qA1 LEU 78 H -0.01 -0.02 -0.12 -0.55 8.37 7.67 1d7qA1 LEU 78 HA -0.05 0.16 0.43 -0.75 4.35 4.13 1d7qA1 LEU 78 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 1d7qA1 LEU 78 HB3 -0.04 0.03 -0.15 -0.04 1.64 1.44 1d7qA1 LEU 78 HG -0.06 0.02 -0.02 -0.04 1.64 1.54 1d7qA1 LEU 78 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1d7qA1 LEU 78 HD23 -0.05 0.02 0.03 -0.04 0.89 0.86 1d7qA1 ARG 79 H -0.00 0.05 -0.52 -0.55 8.46 7.44 1d7qA1 ARG 79 HA 0.01 0.26 0.39 -0.75 4.34 4.25 1d7qA1 ARG 79 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 1d7qA1 ARG 79 HB3 0.03 0.08 0.00 -0.04 1.80 1.87 1d7qA1 ARG 79 HG2 0.02 -0.14 -0.00 -0.04 1.67 1.51 1d7qA1 ARG 79 HG3 0.04 0.01 -0.26 -0.04 1.67 1.42 1d7qA1 ARG 79 HD2 0.04 0.08 0.05 -0.04 3.22 3.35 1d7qA1 ARG 79 HD3 0.03 -0.10 0.09 -0.04 3.22 3.19 1d7qA1 LYS 80 H -0.00 0.08 -0.91 -0.55 8.42 7.03 1d7qA1 LYS 80 HA 0.05 0.04 0.33 -0.75 4.32 3.98 1d7qA1 LYS 80 HB2 0.00 0.08 0.10 -0.04 1.87 2.01 1d7qA1 LYS 80 HB3 -0.00 -0.00 -0.06 -0.04 1.79 1.68 1d7qA1 LYS 80 HG2 0.03 0.01 0.05 -0.04 1.46 1.50 1d7qA1 LYS 80 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1d7qA1 LYS 80 HD2 0.05 0.05 0.18 -0.04 1.69 1.93 1d7qA1 LYS 80 HD3 0.04 -0.03 0.04 -0.04 1.68 1.69 1d7qA1 LYS 80 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1d7qA1 LYS 80 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1d7qA1 LYS 81 H -0.09 0.39 -0.39 -0.55 8.42 7.78 1d7qA1 LYS 81 HA -0.18 0.17 0.74 -0.75 4.32 4.30 1d7qA1 LYS 81 HB2 -0.14 -0.01 0.01 -0.04 1.87 1.69 1d7qA1 LYS 81 HB3 -0.19 -0.06 0.15 -0.04 1.79 1.65 1d7qA1 LYS 81 HG2 -0.04 0.04 -0.07 -0.04 1.46 1.35 1d7qA1 LYS 81 HG3 -0.04 -0.07 -0.62 -0.04 1.46 0.68 1d7qA1 LYS 81 HD2 -0.07 -0.04 -0.02 -0.04 1.69 1.52 1d7qA1 LYS 81 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1d7qA1 LYS 81 HE2 -0.06 0.05 -0.03 -0.04 2.99 2.91 1d7qA1 LYS 81 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1d7qA1 VAL 82 H -0.20 0.24 -0.02 -0.55 8.24 7.71 1d7qA1 VAL 82 HA -0.53 0.13 0.94 -0.75 4.13 3.91 1d7qA1 VAL 82 HB -0.16 0.04 -0.12 -0.04 2.12 1.85 1d7qA1 VAL 82 HG13 -0.06 -0.05 -0.47 -0.04 0.97 0.35 1d7qA1 VAL 82 HG23 -0.13 -0.02 -0.08 -0.04 0.95 0.67 1d7qA1 TRP 83 H -0.35 0.18 0.03 -0.55 7.97 7.29 1d7qA1 TRP 83 HA 0.00 0.19 0.93 -0.75 4.62 4.99 1d7qA1 TRP 83 HB2 0.01 -0.04 0.10 -0.04 3.23 3.26 1d7qA1 TRP 83 HB3 0.01 0.06 0.01 -0.04 3.23 3.27 1d7qA1 TRP 83 HD1 0.00 0.13 -0.24 -0.04 7.22 7.07 1d7qA1 TRP 83 HE1 0.00 0.08 -0.16 -0.04 10.20 10.08 1d7qA1 TRP 83 HE3 0.01 -0.03 0.01 -0.04 7.59 7.54 1d7qA1 TRP 83 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.39 1d7qA1 TRP 83 HZ3 0.02 -0.03 0.00 -0.04 7.13 7.08 1d7qA1 TRP 83 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.14 1d7qA1 ILE 84 H 0.15 0.19 0.04 -0.55 8.25 8.08 1d7qA1 ILE 84 HA 0.08 0.01 0.32 -0.75 4.18 3.83 1d7qA1 ILE 84 HB 0.06 0.06 -0.17 -0.04 1.89 1.80 1d7qA1 ILE 84 HG12 0.06 0.01 -0.03 -0.04 1.49 1.49 1d7qA1 ILE 84 HG13 0.09 0.00 0.09 -0.04 1.21 1.35 1d7qA1 ILE 84 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.80 1d7qA1 ILE 84 HD13 0.03 0.01 -0.19 -0.04 0.88 0.69 1d7qA1 ASN 85 H 0.08 0.12 0.09 -0.55 8.53 8.26 1d7qA1 ASN 85 HA 0.07 0.26 0.88 -0.75 4.76 5.21 1d7qA1 ASN 85 HB2 0.08 0.02 -0.03 -0.04 2.88 2.91 1d7qA1 ASN 85 HB3 0.06 -0.15 -0.13 -0.04 2.79 2.52 1d7qA1 ASN 85 HD21 0.05 -0.18 0.09 -0.04 7.03 6.95 1d7qA1 ASN 85 HD22 0.06 0.05 -0.00 -0.04 7.74 7.80 1d7qA1 THR 86 H 0.04 0.21 0.05 -0.55 8.28 8.02 1d7qA1 THR 86 HA 0.03 0.06 0.20 -0.75 4.39 3.92 1d7qA1 THR 86 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 1d7qA1 THR 86 HG23 0.01 -0.05 -0.13 -0.04 1.22 1.00 1d7qA1 SER 87 H 0.04 -0.07 -0.61 -0.55 8.46 7.28 1d7qA1 SER 87 HA 0.04 0.35 0.74 -0.75 4.49 4.87 1d7qA1 SER 87 HB2 0.03 -0.07 0.07 -0.04 3.95 3.94 1d7qA1 SER 87 HB3 0.03 -0.03 0.11 -0.04 3.93 4.01 1d7qA1 ASP 88 H 0.08 0.33 0.04 -0.55 8.40 8.30 1d7qA1 ASP 88 HA 0.09 0.11 0.57 -0.75 4.63 4.64 1d7qA1 ASP 88 HB2 0.08 -0.17 -0.28 -0.04 2.71 2.30 1d7qA1 ASP 88 HB3 0.10 0.14 -0.05 -0.04 2.70 2.85 1d7qA1 ILE 89 H 0.13 0.20 0.18 -0.55 8.25 8.22 1d7qA1 ILE 89 HA 0.27 0.21 0.86 -0.75 4.18 4.77 1d7qA1 ILE 89 HB 0.16 0.06 0.13 -0.04 1.89 2.20 1d7qA1 ILE 89 HG12 0.15 -0.06 0.01 -0.04 1.49 1.54 1d7qA1 ILE 89 HG13 0.03 0.02 0.01 -0.04 1.21 1.23 1d7qA1 ILE 89 HG23 0.31 -0.03 0.05 -0.04 0.93 1.22 1d7qA1 ILE 89 HD13 0.36 0.02 -0.04 -0.04 0.88 1.18 1d7qA1 ILE 90 H 0.35 0.57 0.43 -0.55 8.25 9.05 1d7qA1 ILE 90 HA -0.09 -0.11 0.77 -0.75 4.18 3.99 1d7qA1 ILE 90 HB 0.05 -0.06 -0.17 -0.04 1.89 1.67 1d7qA1 ILE 90 HG12 0.09 0.28 -0.71 -0.04 1.49 1.11 1d7qA1 ILE 90 HG13 0.11 0.04 -0.39 -0.04 1.21 0.93 1d7qA1 ILE 90 HG23 -0.09 0.02 0.14 -0.04 0.93 0.96 1d7qA1 ILE 90 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.72 1d7qA1 LEU 91 H -0.33 0.49 0.22 -0.55 8.37 8.21 1d7qA1 LEU 91 HA 0.18 0.17 1.00 -0.75 4.35 4.94 1d7qA1 LEU 91 HB2 0.36 0.04 -0.14 -0.04 1.64 1.86 1d7qA1 LEU 91 HB3 -0.75 0.00 -0.10 -0.04 1.64 0.76 1d7qA1 LEU 91 HG -0.06 -0.20 -0.20 -0.04 1.64 1.13 1d7qA1 LEU 91 HD13 0.10 0.01 -0.34 -0.04 0.93 0.66 1d7qA1 LEU 91 HD23 0.07 -0.02 -0.22 -0.04 0.89 0.68 1d7qA1 VAL 92 H 0.08 0.85 0.27 -0.55 8.24 8.88 1d7qA1 VAL 92 HA 0.02 0.18 0.86 -0.75 4.13 4.44 1d7qA1 VAL 92 HB 0.05 -0.13 -0.36 -0.04 2.12 1.64 1d7qA1 VAL 92 HG13 0.03 -0.02 -0.50 -0.04 0.97 0.43 1d7qA1 VAL 92 HG23 0.04 0.03 -0.24 -0.04 0.95 0.73 1d7qA1 GLY 93 H 0.06 0.49 0.30 -0.55 8.43 8.73 1d7qA1 GLY 93 HA2 0.05 0.12 0.91 -0.51 4.01 4.57 1d7qA1 GLY 93 HA3 0.05 0.08 0.35 -0.51 4.01 3.98 1d7qA1 LEU 94 H 0.05 0.47 0.34 -0.55 8.37 8.68 1d7qA1 LEU 94 HA 0.09 0.18 1.07 -0.75 4.35 4.93 1d7qA1 LEU 94 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 1d7qA1 LEU 94 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 1d7qA1 LEU 94 HG 0.05 -0.07 0.13 -0.04 1.64 1.71 1d7qA1 LEU 94 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 1d7qA1 LEU 94 HD23 0.04 -0.00 -0.32 -0.04 0.89 0.56 1d7qA1 ARG 95 H 0.08 0.05 0.08 -0.55 8.46 8.12 1d7qA1 ARG 95 HA 0.03 0.13 0.44 -0.75 4.34 4.18 1d7qA1 ARG 95 HB2 0.02 -0.01 -0.42 -0.04 1.90 1.45 1d7qA1 ARG 95 HB3 -0.00 0.00 0.02 -0.04 1.80 1.78 1d7qA1 ARG 95 HG2 0.02 -0.03 0.23 -0.04 1.67 1.84 1d7qA1 ARG 95 HG3 0.02 0.11 0.18 -0.04 1.67 1.93 1d7qA1 ARG 95 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1d7qA1 ARG 95 HD3 0.00 0.00 0.03 -0.04 3.22 3.22 1d7qA1 ASP 96 H -0.03 0.20 0.09 -0.55 8.40 8.10 1d7qA1 ASP 96 HA -0.08 0.14 0.40 -0.75 4.63 4.34 1d7qA1 ASP 96 HB2 -0.19 -0.06 0.10 -0.04 2.71 2.53 1d7qA1 ASP 96 HB3 -0.29 0.08 -0.01 -0.04 2.70 2.44 1d7qA1 TYR 97 H 0.04 -0.14 -0.41 -0.55 8.29 7.22 1d7qA1 TYR 97 HA -0.03 0.19 0.55 -0.75 4.56 4.51 1d7qA1 TYR 97 HB2 -0.03 0.02 -0.03 -0.04 3.06 2.97 1d7qA1 TYR 97 HB3 -0.04 0.09 0.00 -0.04 2.98 2.99 1d7qA1 TYR 97 HD2 -0.06 0.04 -0.11 -0.04 7.15 6.98 1d7qA1 TYR 97 HE2 -0.15 -0.01 -0.17 -0.04 6.85 6.48 1d7qA1 GLN 98 H 0.04 0.57 -0.37 -0.55 8.47 8.16 1d7qA1 GLN 98 HA 0.03 0.03 0.32 -0.75 4.36 3.99 1d7qA1 GLN 98 HB2 0.04 0.24 0.22 -0.04 2.15 2.61 1d7qA1 GLN 98 HB3 0.02 -0.07 0.19 -0.04 2.02 2.12 1d7qA1 GLN 98 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 1d7qA1 GLN 98 HG3 0.02 0.01 -0.53 -0.04 2.39 1.84 1d7qA1 GLN 98 HE21 0.03 0.11 -0.05 -0.04 6.97 7.02 1d7qA1 GLN 98 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 1d7qA1 ASP 99 H 0.07 -0.15 -0.26 -0.55 8.40 7.51 1d7qA1 ASP 99 HA 0.04 -0.06 0.27 -0.75 4.63 4.13 1d7qA1 ASP 99 HB2 0.02 0.26 0.25 -0.04 2.71 3.20 1d7qA1 ASP 99 HB3 0.02 -0.09 0.09 -0.04 2.70 2.68 1d7qA1 ASN 100 H 0.01 0.10 0.03 -0.55 8.53 8.13 1d7qA1 ASN 100 HA -0.01 -0.01 0.31 -0.75 4.76 4.30 1d7qA1 ASN 100 HB2 0.00 0.08 -0.39 -0.04 2.88 2.54 1d7qA1 ASN 100 HB3 -0.02 0.08 0.17 -0.04 2.79 2.98 1d7qA1 ASN 100 HD21 -0.03 -0.05 0.21 -0.04 7.03 7.12 1d7qA1 ASN 100 HD22 -0.01 0.02 0.09 -0.04 7.74 7.79 1d7qA1 LYS 101 H -0.01 0.14 -0.83 -0.55 8.42 7.17 1d7qA1 LYS 101 HA -0.16 0.10 0.68 -0.75 4.32 4.19 1d7qA1 LYS 101 HB2 -0.41 0.03 -0.06 -0.04 1.87 1.39 1d7qA1 LYS 101 HB3 -0.81 0.07 0.08 -0.04 1.79 1.09 1d7qA1 LYS 101 HG2 -0.12 0.09 -0.66 -0.04 1.46 0.73 1d7qA1 LYS 101 HG3 -0.18 0.05 -0.08 -0.04 1.46 1.21 1d7qA1 LYS 101 HD2 -0.32 0.16 0.16 -0.04 1.69 1.65 1d7qA1 LYS 101 HD3 -0.13 -0.22 0.19 -0.04 1.68 1.47 1d7qA1 LYS 101 HE2 -0.05 -0.06 0.08 -0.04 2.99 2.91 1d7qA1 LYS 101 HE3 -0.07 0.05 0.01 -0.04 2.99 2.94 1d7qA1 ALA 102 H -0.23 0.30 0.08 -0.55 8.40 8.01 1d7qA1 ALA 102 HA 0.18 0.28 0.79 -0.75 4.34 4.83 1d7qA1 ALA 102 HB3 0.03 -0.06 -0.35 -0.04 1.41 1.00 1d7qA1 ASP 103 H 0.12 0.25 0.28 -0.55 8.40 8.50 1d7qA1 ASP 103 HA 0.12 0.16 1.05 -0.75 4.63 5.21 1d7qA1 ASP 103 HB2 0.29 -0.01 -0.07 -0.04 2.71 2.88 1d7qA1 ASP 103 HB3 0.10 -0.08 0.09 -0.04 2.70 2.77 1d7qA1 VAL 104 H 0.07 0.49 -0.01 -0.55 8.24 8.24 1d7qA1 VAL 104 HA 0.00 0.07 0.34 -0.75 4.13 3.78 1d7qA1 VAL 104 HB 0.02 -0.17 0.12 -0.04 2.12 2.05 1d7qA1 VAL 104 HG13 -0.04 0.02 -0.20 -0.04 0.97 0.71 1d7qA1 VAL 104 HG23 0.03 -0.02 -0.27 -0.04 0.95 0.65 1d7qA1 ILE 105 H -0.03 0.65 0.62 -0.55 8.25 8.95 1d7qA1 ILE 105 HA -0.01 0.05 0.65 -0.75 4.18 4.12 1d7qA1 ILE 105 HB -0.03 0.01 0.01 -0.04 1.89 1.83 1d7qA1 ILE 105 HG12 0.02 -0.02 0.06 -0.04 1.49 1.51 1d7qA1 ILE 105 HG13 0.02 -0.02 -0.11 -0.04 1.21 1.06 1d7qA1 ILE 105 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1d7qA1 ILE 105 HD13 0.02 0.02 -0.01 -0.04 0.88 0.86 1d7qA1 LEU 106 H -0.13 0.37 0.21 -0.55 8.37 8.27 1d7qA1 LEU 106 HA -0.10 0.12 0.54 -0.75 4.35 4.15 1d7qA1 LEU 106 HB2 -0.12 0.02 0.04 -0.04 1.64 1.55 1d7qA1 LEU 106 HB3 -0.09 0.08 -0.29 -0.04 1.64 1.29 1d7qA1 LEU 106 HG -0.39 -0.11 -0.16 -0.04 1.64 0.94 1d7qA1 LEU 106 HD13 -0.51 0.00 -0.49 -0.04 0.93 -0.11 1d7qA1 LEU 106 HD23 0.01 0.03 -0.27 -0.04 0.89 0.61 1d7qA1 LYS 107 H -0.12 0.22 0.06 -0.55 8.42 8.02 1d7qA1 LYS 107 HA -0.14 0.10 0.95 -0.75 4.32 4.47 1d7qA1 LYS 107 HB2 -0.07 -0.03 -0.14 -0.04 1.87 1.59 1d7qA1 LYS 107 HB3 -0.06 0.02 0.02 -0.04 1.79 1.72 1d7qA1 LYS 107 HG2 0.00 0.07 -0.08 -0.04 1.46 1.41 1d7qA1 LYS 107 HG3 0.00 -0.03 -0.27 -0.04 1.46 1.11 1d7qA1 LYS 107 HD2 -0.02 -0.02 -0.18 -0.04 1.69 1.43 1d7qA1 LYS 107 HD3 0.03 -0.01 -0.60 -0.04 1.68 1.07 1d7qA1 LYS 107 HE2 0.07 0.08 -0.13 -0.04 2.99 2.97 1d7qA1 LYS 107 HE3 0.06 -0.05 -0.12 -0.04 2.99 2.84 1d7qA1 TYR 108 H -0.07 0.18 0.19 -0.55 8.29 8.04 1d7qA1 TYR 108 HA 0.12 0.04 0.54 -0.75 4.56 4.50 1d7qA1 TYR 108 HB2 0.13 0.10 -0.43 -0.04 3.06 2.82 1d7qA1 TYR 108 HB3 0.17 0.03 -0.07 -0.04 2.98 3.07 1d7qA1 TYR 108 HD2 0.19 0.02 -0.22 -0.04 7.15 7.10 1d7qA1 TYR 108 HE2 0.02 0.10 -0.38 -0.04 6.85 6.54 1d7qA1 ASN 109 H 0.15 0.16 0.19 -0.55 8.53 8.48 1d7qA1 ASN 109 HA 0.06 0.14 0.36 -0.75 4.76 4.56 1d7qA1 ASN 109 HB2 0.04 -0.17 0.06 -0.04 2.88 2.78 1d7qA1 ASN 109 HB3 0.03 -0.06 0.18 -0.04 2.79 2.91 1d7qA1 ASN 109 HD21 0.01 -0.08 0.07 -0.04 7.03 6.99 1d7qA1 ASN 109 HD22 -0.01 0.09 0.08 -0.04 7.74 7.86 1d7qA1 ALA 110 H 0.05 0.18 0.20 -0.55 8.40 8.28 1d7qA1 ALA 110 HA 0.03 0.15 0.60 -0.75 4.34 4.37 1d7qA1 ALA 110 HB3 0.05 0.11 0.14 -0.04 1.41 1.67 1d7qA1 ASP 111 H 0.03 0.14 0.08 -0.55 8.40 8.11 1d7qA1 ASP 111 HA 0.02 0.06 0.46 -0.75 4.63 4.41 1d7qA1 ASP 111 HB2 0.03 0.08 0.07 -0.04 2.71 2.85 1d7qA1 ASP 111 HB3 0.02 0.00 0.06 -0.04 2.70 2.75 1d7qA1 GLU 112 H 0.01 0.02 -0.30 -0.55 8.60 7.79 1d7qA1 GLU 112 HA -0.00 0.11 0.39 -0.75 4.29 4.04 1d7qA1 GLU 112 HB2 0.03 0.04 0.04 -0.04 2.09 2.16 1d7qA1 GLU 112 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1d7qA1 GLU 112 HG2 0.06 0.19 -0.20 -0.04 2.34 2.35 1d7qA1 GLU 112 HG3 0.10 0.02 -0.33 -0.04 2.34 2.08 1d7qA1 ALA 113 H -0.03 0.01 -0.95 -0.55 8.40 6.88 1d7qA1 ALA 113 HA -0.28 -0.02 0.27 -0.75 4.34 3.56 1d7qA1 ALA 113 HB3 -0.04 0.02 0.20 -0.04 1.41 1.54 1d7qA1 ARG 114 H -0.06 0.35 -0.58 -0.55 8.46 7.62 1d7qA1 ARG 114 HA -0.06 0.07 0.39 -0.75 4.34 3.98 1d7qA1 ARG 114 HB2 -0.02 0.14 0.14 -0.04 1.90 2.11 1d7qA1 ARG 114 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.74 1d7qA1 ARG 114 HG2 -0.01 0.01 0.07 -0.04 1.67 1.69 1d7qA1 ARG 114 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 1d7qA1 ARG 114 HD2 0.00 -0.02 0.11 -0.04 3.22 3.27 1d7qA1 ARG 114 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.23 1d7qA1 SER 115 H -0.08 0.48 -0.21 -0.55 8.46 8.11 1d7qA1 SER 115 HA 0.04 0.03 0.39 -0.75 4.49 4.19 1d7qA1 SER 115 HB2 0.11 0.10 -0.02 -0.04 3.95 4.10 1d7qA1 SER 115 HB3 0.28 -0.04 0.03 -0.04 3.93 4.16 1d7qA1 LEU 116 H -0.41 0.51 -0.68 -0.55 8.37 7.25 1d7qA1 LEU 116 HA -0.98 -0.06 0.35 -0.75 4.35 2.91 1d7qA1 LEU 116 HB2 -0.31 0.26 0.15 -0.04 1.64 1.69 1d7qA1 LEU 116 HB3 -0.42 -0.16 0.06 -0.04 1.64 1.09 1d7qA1 LEU 116 HG -0.37 -0.00 0.18 -0.04 1.64 1.40 1d7qA1 LEU 116 HD13 -0.40 -0.03 0.00 -0.04 0.93 0.46 1d7qA1 LEU 116 HD23 -1.84 -0.00 -0.12 -0.04 0.89 -1.12 1d7qA1 LYS 117 H -0.13 0.49 -0.32 -0.55 8.42 7.90 1d7qA1 LYS 117 HA -0.11 0.22 0.38 -0.75 4.32 4.05 1d7qA1 LYS 117 HB2 -0.06 0.13 0.15 -0.04 1.87 2.06 1d7qA1 LYS 117 HB3 -0.05 -0.05 -0.01 -0.04 1.79 1.63 1d7qA1 LYS 117 HG2 -0.06 -0.10 0.06 -0.04 1.46 1.31 1d7qA1 LYS 117 HG3 -0.09 0.12 0.04 -0.04 1.46 1.48 1d7qA1 LYS 117 HD2 -0.05 0.02 0.10 -0.04 1.69 1.72 1d7qA1 LYS 117 HD3 -0.04 -0.08 0.07 -0.04 1.68 1.59 1d7qA1 LYS 117 HE2 -0.03 -0.00 0.15 -0.04 2.99 3.07 1d7qA1 LYS 117 HE3 -0.05 0.12 0.03 -0.04 2.99 3.05 1d7qA1 ALA 118 H 0.00 0.38 -0.39 -0.55 8.40 7.85 1d7qA1 ALA 118 HA -0.07 0.05 0.53 -0.75 4.34 4.10 1d7qA1 ALA 118 HB3 0.09 -0.04 0.09 -0.04 1.41 1.51 1d7qA1 TYR 119 H 0.17 0.22 -0.20 -0.55 8.29 7.92 1d7qA1 TYR 119 HA -0.00 0.01 0.36 -0.75 4.56 4.17 1d7qA1 TYR 119 HB2 -0.23 0.16 0.24 -0.04 3.06 3.19 1d7qA1 TYR 119 HB3 -0.29 -0.11 0.08 -0.04 2.98 2.63 1d7qA1 TYR 119 HD2 -0.22 0.03 -0.21 -0.04 7.15 6.71 1d7qA1 TYR 119 HE2 -0.73 -0.06 -0.18 -0.04 6.85 5.83 1d7qA1 GLY 120 H -0.10 0.29 -0.78 -0.55 8.43 7.29 1d7qA1 GLY 120 HA2 -0.13 0.08 0.20 -0.51 4.01 3.66 1d7qA1 GLY 120 HA3 -0.15 0.03 0.33 -0.51 4.01 3.71 1d7qA1 GLU 121 H -0.25 0.11 -0.35 -0.55 8.60 7.57 1d7qA1 GLU 121 HA -0.44 0.19 0.87 -0.75 4.29 4.17 1d7qA1 GLU 121 HB2 -0.84 -0.06 0.03 -0.04 2.09 1.18 1d7qA1 GLU 121 HB3 -2.91 -0.07 -0.02 -0.04 1.99 -1.06 1d7qA1 GLU 121 HG2 -0.29 0.23 -0.24 -0.04 2.34 2.00 1d7qA1 GLU 121 HG3 -0.53 -0.13 -0.01 -0.04 2.34 1.62 1d7qA1 LEU 122 H -0.38 0.09 0.03 -0.55 8.37 7.56 1d7qA1 LEU 122 HA -0.18 0.18 0.79 -0.75 4.35 4.38 1d7qA1 LEU 122 HB2 -0.13 0.14 -0.12 -0.04 1.64 1.50 1d7qA1 LEU 122 HB3 -0.09 -0.02 0.01 -0.04 1.64 1.50 1d7qA1 LEU 122 HG -0.32 -0.02 -0.04 -0.04 1.64 1.22 1d7qA1 LEU 122 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 1d7qA1 LEU 122 HD23 -0.68 0.00 -0.17 -0.04 0.89 -0.00 1d7qA1 PRO 123 HA -0.16 0.13 0.32 -0.51 4.44 4.22 1d7qA1 PRO 123 HB2 -1.45 -0.18 0.04 -0.04 2.28 0.65 1d7qA1 PRO 123 HB3 -0.29 0.05 0.15 -0.04 2.02 1.90 1d7qA1 PRO 123 HG2 0.07 0.05 0.06 -0.04 2.03 2.17 1d7qA1 PRO 123 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 1d7qA1 PRO 123 HD2 0.03 0.04 0.15 -0.04 3.68 3.86 1d7qA1 PRO 123 HD3 0.07 0.26 0.25 -0.04 3.65 4.19 1d7qA1 GLU 124 H -0.18 0.13 0.17 -0.55 8.60 8.17 1d7qA1 GLU 124 HA -0.09 0.19 0.52 -0.75 4.29 4.16 1d7qA1 GLU 124 HB2 -0.04 0.03 0.13 -0.04 2.09 2.16 1d7qA1 GLU 124 HB3 -0.01 -0.04 0.10 -0.04 1.99 1.99 1d7qA1 GLU 124 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1d7qA1 GLU 124 HG3 0.00 0.03 -0.09 -0.04 2.34 2.24 1d7qA1 HIS 125 H -0.45 -0.03 -0.14 -0.55 8.41 7.25 1d7qA1 HIS 125 HA 0.02 0.15 0.48 -0.75 4.63 4.52 1d7qA1 HIS 125 HB2 0.02 0.03 0.02 -0.04 3.26 3.30 1d7qA1 HIS 125 HB3 0.02 -0.01 0.05 -0.04 3.20 3.21 1d7qA1 HIS 125 HD2 0.06 0.03 -0.28 -0.04 6.97 6.73 1d7qA1 HIS 125 HE1 0.04 0.03 0.02 -0.04 7.75 7.80 1d7qA1 ALA 126 H -0.28 -0.01 -0.61 -0.55 8.40 6.95 1d7qA1 ALA 126 HA 0.15 -0.03 0.29 -0.75 4.34 4.00 1d7qA1 ALA 126 HB3 0.03 0.09 -0.10 -0.04 1.41 1.40 1d7qA1 LYS 127 H 0.10 0.13 0.15 -0.55 8.42 8.24 1d7qA1 LYS 127 HA 0.03 0.16 0.89 -0.75 4.32 4.65 1d7qA1 LYS 127 HB2 0.06 0.04 0.02 -0.04 1.87 1.95 1d7qA1 LYS 127 HB3 0.04 -0.03 -0.05 -0.04 1.79 1.72 1d7qA1 LYS 127 HG2 0.03 0.05 0.08 -0.04 1.46 1.58 1d7qA1 LYS 127 HG3 0.04 0.01 -0.03 -0.04 1.46 1.43 1d7qA1 LYS 127 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1d7qA1 LYS 127 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1d7qA1 LYS 127 HE2 0.03 0.05 -0.16 -0.04 2.99 2.87 1d7qA1 LYS 127 HE3 0.02 -0.10 0.09 -0.04 2.99 2.96 1d7qA1 ILE 128 H 0.02 0.16 0.10 -0.55 8.25 7.98 1d7qA1 ILE 128 HA 0.06 0.15 0.81 -0.75 4.18 4.44 1d7qA1 ILE 128 HB 0.01 -0.00 -0.03 -0.04 1.89 1.83 1d7qA1 ILE 128 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 1d7qA1 ILE 128 HG13 0.04 -0.06 -0.36 -0.04 1.21 0.79 1d7qA1 ILE 128 HG23 0.04 0.06 0.06 -0.04 0.93 1.05 1d7qA1 ILE 128 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.56 1d7qA1 ASN 129 H 0.04 0.15 0.14 -0.55 8.53 8.31 1d7qA1 ASN 129 HA 0.03 0.18 0.87 -0.75 4.76 5.09 1d7qA1 ASN 129 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 1d7qA1 ASN 129 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 1d7qA1 ASN 129 HD21 0.03 -0.01 -0.22 -0.04 7.03 6.79 1d7qA1 ASN 129 HD22 0.02 0.01 -0.07 -0.04 7.74 7.66 1d7qA1 GLU 130 H 0.02 0.13 0.16 -0.55 8.60 8.37 1d7qA1 GLU 130 HA 0.02 0.07 0.36 -0.75 4.29 4.00 1d7qA1 GLU 130 HB2 0.03 -0.04 -0.08 -0.04 2.09 1.96 1d7qA1 GLU 130 HB3 0.04 0.12 0.20 -0.04 1.99 2.31 1d7qA1 GLU 130 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 1d7qA1 GLU 130 HG3 0.06 -0.02 0.16 -0.04 2.34 2.50 1d7qA1 THR 131 H 0.04 -0.01 -0.12 -0.55 8.28 7.64 1d7qA1 THR 131 HA 0.04 0.05 0.35 -0.75 4.39 4.08 1d7qA1 THR 131 HB 0.04 0.02 -0.05 -0.04 4.32 4.29 1d7qA1 THR 131 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1d7qA1 ASP 132 H 0.04 0.01 0.08 -0.55 8.40 7.99 1d7qA1 ASP 132 HA 0.05 -0.09 0.42 -0.75 4.63 4.25 1d7qA1 ASP 132 HB2 0.06 -0.08 -0.16 -0.04 2.71 2.49 1d7qA1 ASP 132 HB3 0.14 0.25 0.08 -0.04 2.70 3.13 1d7qA1 THR 133 H 0.04 0.02 0.13 -0.55 8.28 7.92 1d7qA1 THR 133 HA 0.09 0.07 0.41 -0.75 4.39 4.20 1d7qA1 THR 133 HB -0.01 0.02 0.03 -0.04 4.32 4.32 1d7qA1 THR 133 HG23 0.03 -0.00 -0.00 -0.04 1.22 1.21 1d7qA1 PHE 134 H 0.14 0.10 -0.01 -0.55 8.34 8.02 1d7qA1 PHE 134 HA 0.03 0.05 0.43 -0.75 4.62 4.37 1d7qA1 PHE 134 HB2 0.03 0.11 -0.35 -0.04 3.15 2.90 1d7qA1 PHE 134 HB3 0.03 -0.02 0.15 -0.04 3.06 3.17 1d7qA1 PHE 134 HD2 0.02 0.06 -0.10 -0.04 7.28 7.23 1d7qA1 PHE 134 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.35 1d7qA1 PHE 134 HZ 0.03 -0.03 0.00 -0.04 7.32 7.28 1d7qA1 GLY 135 H 0.00 0.12 -0.20 -0.55 8.43 7.80 1d7qA1 GLY 135 HA2 0.12 0.13 0.48 -0.51 4.01 4.23 1d7qA1 GLY 135 HA3 0.09 0.03 0.36 -0.51 4.01 3.98 1d7qA1 PRO 136 HA 0.02 0.08 0.48 -0.51 4.44 4.52 1d7qA1 PRO 136 HB2 0.01 0.03 0.12 -0.04 2.28 2.39 1d7qA1 PRO 136 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 1d7qA1 PRO 136 HG2 0.01 0.00 0.14 -0.04 2.03 2.14 1d7qA1 PRO 136 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1d7qA1 PRO 136 HD2 0.04 0.00 0.10 -0.04 3.68 3.78 1d7qA1 PRO 136 HD3 0.06 0.16 0.14 -0.04 3.65 3.96 1d7qA1 GLY 137 H 0.00 0.31 0.29 -0.55 8.43 8.49 1d7qA1 GLY 137 HA2 -0.02 0.01 0.25 -0.51 4.01 3.75 1d7qA1 GLY 137 HA3 -0.03 0.12 0.92 -0.51 4.01 4.51 1d7qA1 ASP 138 H -0.07 0.10 0.08 -0.55 8.40 7.97 1d7qA1 ASP 138 HA -0.12 -0.04 0.36 -0.75 4.63 4.08 1d7qA1 ASP 138 HB2 -0.32 -0.07 -0.24 -0.04 2.71 2.03 1d7qA1 ASP 138 HB3 -0.16 0.23 0.19 -0.04 2.70 2.92 1d7qA1 ASP 139 H -0.03 0.05 -0.00 -0.55 8.40 7.87 1d7qA1 ASP 139 HA 0.00 0.31 0.78 -0.75 4.63 4.97 1d7qA1 ASP 139 HB2 -0.01 -0.05 0.01 -0.04 2.71 2.62 1d7qA1 ASP 139 HB3 0.00 -0.00 0.17 -0.04 2.70 2.83 1d7qA1 ASP 140 H -0.02 0.10 -0.13 -0.55 8.40 7.80 1d7qA1 ASP 140 HA -0.00 0.07 0.56 -0.75 4.63 4.51 1d7qA1 ASP 140 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.78 1d7qA1 ASP 140 HB3 -0.00 0.05 0.18 -0.04 2.70 2.89 1d7qA1 GLU 141 H 0.01 0.46 -0.04 -0.55 8.60 8.49 1d7qA1 GLU 141 HA 0.02 -0.01 0.31 -0.75 4.29 3.86 1d7qA1 GLU 141 HB2 0.02 0.13 -0.36 -0.04 2.09 1.84 1d7qA1 GLU 141 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 1d7qA1 GLU 141 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 1d7qA1 GLU 141 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.21 1d7qA1 ILE 142 H 0.03 0.07 0.14 -0.55 8.25 7.95 1d7qA1 ILE 142 HA 0.06 0.08 0.69 -0.75 4.18 4.26 1d7qA1 ILE 142 HB 0.04 -0.06 0.06 -0.04 1.89 1.88 1d7qA1 ILE 142 HG12 0.07 0.25 -0.07 -0.04 1.49 1.70 1d7qA1 ILE 142 HG13 0.08 -0.19 0.12 -0.04 1.21 1.18 1d7qA1 ILE 142 HG23 0.04 0.01 0.04 -0.04 0.93 0.98 1d7qA1 ILE 142 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 1d7qA1 GLN 143 H 0.12 0.04 0.13 -0.55 8.47 8.21 1d7qA1 GLN 143 HA 0.08 0.13 0.49 -0.75 4.36 4.30 1d7qA1 GLN 143 HB2 0.20 -0.01 0.13 -0.04 2.15 2.43 1d7qA1 GLN 143 HB3 0.32 -0.04 0.09 -0.04 2.02 2.34 1d7qA1 GLN 143 HG2 0.03 -0.05 0.08 -0.04 2.40 2.43 1d7qA1 GLN 143 HG3 0.08 0.07 0.00 -0.04 2.39 2.51 1d7qA1 GLN 143 HE21 0.08 0.01 0.00 -0.04 6.97 7.02 1d7qA1 GLN 143 HE22 0.14 -0.00 0.01 -0.04 7.69 7.79 1d7qA1 PHE 144 H -0.01 0.02 0.13 -0.55 8.34 7.92 1d7qA1 PHE 144 HA 0.01 -0.03 0.35 -0.75 4.62 4.20 1d7qA1 PHE 144 HB2 0.01 0.18 -0.32 -0.04 3.15 2.99 1d7qA1 PHE 144 HB3 0.01 0.04 0.14 -0.04 3.06 3.21 1d7qA1 PHE 144 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.14 1d7qA1 PHE 144 HE2 0.01 0.00 -0.00 -0.04 7.38 7.34 1d7qA1 PHE 144 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1d7qA1 ASP 145 H 0.21 0.15 0.15 -0.55 8.40 8.36 1d7qA1 ASP 145 HA 0.07 0.25 0.71 -0.75 4.63 4.91 1d7qA1 ASP 145 HB2 0.04 -0.13 0.15 -0.04 2.71 2.72 1d7qA1 ASP 145 HB3 0.03 0.09 -0.14 -0.04 2.70 2.64 1d7qA1 ASP 146 H 0.04 0.13 0.12 -0.55 8.40 8.14 1d7qA1 ASP 146 HA 0.03 -0.00 0.30 -0.75 4.63 4.20 1d7qA1 ASP 146 HB2 0.04 -0.07 -0.16 -0.04 2.71 2.49 1d7qA1 ASP 146 HB3 0.05 0.20 0.24 -0.04 2.70 3.14 1d7qA1 ILE 147 H 0.03 0.10 -0.15 -0.55 8.25 7.68 1d7qA1 ILE 147 HA 0.01 0.11 0.67 -0.75 4.18 4.22 1d7qA1 ILE 147 HB 0.02 0.13 -0.27 -0.04 1.89 1.73 1d7qA1 ILE 147 HG12 0.01 -0.01 -0.27 -0.04 1.49 1.18 1d7qA1 ILE 147 HG13 0.00 0.01 0.00 -0.04 1.21 1.18 1d7qA1 ILE 147 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 1d7qA1 ILE 147 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 1d7qA1 GLY 148 H 0.01 0.22 -0.02 -0.55 8.43 8.09 1d7qA1 GLY 148 HA2 0.01 0.10 0.37 -0.51 4.01 3.98 1d7qA1 GLY 148 HA3 0.01 0.00 0.42 -0.51 4.01 3.93 1d7qA1 ASP 149 H 0.01 0.20 0.14 -0.55 8.40 8.20 1d7qA1 ASP 149 HA 0.00 0.21 0.99 -0.75 4.63 5.08 1d7qA1 ASP 149 HB2 0.01 -0.05 0.07 -0.04 2.71 2.70 1d7qA1 ASP 149 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 1d7qA1 ASP 150 H 0.00 0.35 0.21 -0.55 8.40 8.42 1d7qA1 ASP 150 HA 0.00 0.06 0.34 -0.75 4.63 4.28 1d7qA1 ASP 150 HB2 0.00 -0.15 0.16 -0.04 2.71 2.69 1d7qA1 ASP 150 HB3 0.01 0.23 -0.04 -0.04 2.70 2.85 1d7qA1 ASP 151 H 0.00 0.07 0.08 -0.55 8.40 8.01 1d7qA1 ASP 151 HA 0.00 -0.04 0.43 -0.75 4.63 4.27 1d7qA1 ASP 151 HB2 0.00 -0.06 -0.15 -0.04 2.71 2.47 1d7qA1 ASP 151 HB3 0.00 0.22 0.19 -0.04 2.70 3.07 1d7qA1 GLU 152 H 0.00 0.12 0.16 -0.55 8.60 8.34 1d7qA1 GLU 152 HA 0.00 0.26 0.88 -0.75 4.29 4.68 1d7qA1 GLU 152 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.04 1d7qA1 GLU 152 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 1d7qA1 GLU 152 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 1d7qA1 GLU 152 HG3 0.00 0.15 -0.40 -0.04 2.34 2.05 1d7qA1 ASP 153 H 0.00 0.20 -0.00 -0.55 8.40 8.05 1d7qA1 ASP 153 HA 0.00 0.11 0.69 -0.75 4.63 4.68 1d7qA1 ASP 153 HB2 0.00 -0.00 -0.05 -0.04 2.71 2.62 1d7qA1 ASP 153 HB3 0.00 0.00 0.11 -0.04 2.70 2.77 1d7qA1 ILE 154 H 0.00 0.22 -0.15 -0.55 8.25 7.77 1d7qA1 ILE 154 HA 0.00 0.02 0.46 -0.75 4.18 3.91 1d7qA1 ILE 154 HB 0.00 0.20 -0.03 -0.04 1.89 2.02 1d7qA1 ILE 154 HG12 0.00 0.01 -0.20 -0.04 1.49 1.26 1d7qA1 ILE 154 HG13 0.00 -0.03 0.05 -0.04 1.21 1.19 1d7qA1 ILE 154 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.82 1d7qA1 ILE 154 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1d7qA1 ASP 155 H 0.00 0.13 0.08 -0.55 8.40 8.06 1d7qA1 ASP 155 HA 0.00 0.03 0.37 -0.75 4.63 4.28 1d7qA1 ASP 155 HB2 0.00 -0.05 -0.12 -0.04 2.71 2.50 1d7qA1 ASP 155 HB3 0.00 0.18 0.26 -0.04 2.70 3.09 1d7qA1 ASP 156 H 0.00 0.20 0.07 -0.55 8.40 8.13 1d7qA1 ASP 156 HA 0.00 0.10 0.60 -0.75 4.63 4.57 1d7qA1 ASP 156 HB2 0.00 -0.05 -0.11 -0.04 2.71 2.51 1d7qA1 ASP 156 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.64 1d7qA1 ILE 157 H 0.00 0.11 0.03 -0.55 8.25 7.84 1d7qA1 ILE 157 HA 0.00 0.06 0.19 -0.75 4.18 3.68 1d7qA1 ILE 157 HB 0.00 -0.01 -0.06 -0.04 1.89 1.78 1d7qA1 ILE 157 HG12 0.00 0.02 0.03 -0.04 1.49 1.51 1d7qA1 ILE 157 HG13 0.00 -0.00 0.06 -0.04 1.21 1.23 1d7qA1 ILE 157 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 1d7qA1 ILE 157 HD13 0.00 0.00 0.01 -0.04 0.88 0.85