============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 6 1.000 9.533 38.921 43.098 -99.200 -91.000 TYR 7 0.840 11.572 33.407 50.053 -99.200 -91.000 TYR 13 0.840 21.518 29.344 55.708 -99.200 -91.000 PHE 14 1.000 17.156 37.765 50.673 -99.200 -91.000 TYR 19 0.840 11.114 44.051 44.247 -99.200 -91.000 PHE 26 1.000 8.975 46.893 39.512 -99.200 -91.000 PHE 29 1.000 8.908 38.601 33.959 -99.200 -91.000 TYR 52 0.840 16.019 31.253 32.917 -99.200 -91.000 TYR 54 0.840 12.711 27.989 38.054 -99.200 -91.000 TYR 74 0.840 5.433 34.341 42.473 -99.200 -91.000 PHE 81 1.000 20.639 24.845 37.802 -99.200 -91.000 PHE 82 1.000 12.554 25.507 43.258 -99.200 -91.000 TYR 87 0.840 13.953 28.603 48.065 -99.200 -91.000 TRP 95 1.040 12.192 40.738 64.754 -99.200 -91.000 TRP6 95 1.020 13.923 42.209 64.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bqqA1 ALA 52 HA 0.05 -0.09 0.20 -0.75 4.34 3.74 2bqqA1 ALA 52 HB3 0.05 -0.01 -0.16 -0.04 1.41 1.25 2bqqA1 LYS 53 H 0.07 0.25 0.15 -0.55 8.42 8.35 2bqqA1 LYS 53 HA 0.05 0.03 0.59 -0.75 4.32 4.24 2bqqA1 LYS 53 HB2 0.06 -0.01 0.13 -0.04 1.87 2.00 2bqqA1 LYS 53 HB3 0.09 0.19 0.25 -0.04 1.79 2.28 2bqqA1 LYS 53 HG2 0.08 -0.05 -0.33 -0.04 1.46 1.12 2bqqA1 LYS 53 HG3 0.06 -0.06 -0.12 -0.04 1.46 1.30 2bqqA1 LYS 53 HD2 0.05 0.13 -0.18 -0.04 1.69 1.65 2bqqA1 LYS 53 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.65 2bqqA1 LYS 53 HE2 0.08 -0.03 -0.06 -0.04 2.99 2.94 2bqqA1 LYS 53 HE3 0.06 -0.09 -0.12 -0.04 2.99 2.80 2bqqA1 LYS 54 H 0.05 0.14 0.27 -0.55 8.42 8.33 2bqqA1 LYS 54 HA 0.10 0.49 1.35 -0.75 4.32 5.50 2bqqA1 LYS 54 HB2 0.04 -0.06 0.12 -0.04 1.87 1.92 2bqqA1 LYS 54 HB3 0.06 0.03 0.01 -0.04 1.79 1.84 2bqqA1 LYS 54 HG2 0.06 0.00 -0.16 -0.04 1.46 1.32 2bqqA1 LYS 54 HG3 0.05 0.06 -0.06 -0.04 1.46 1.47 2bqqA1 VAL 55 H 0.07 0.63 0.38 -0.55 8.24 8.77 2bqqA1 VAL 55 HA -0.01 0.15 0.78 -0.75 4.13 4.29 2bqqA1 VAL 55 HB 0.02 0.18 0.09 -0.04 2.12 2.36 2bqqA1 VAL 55 HG13 0.06 0.00 -0.45 -0.04 0.97 0.54 2bqqA1 VAL 55 HG23 -0.43 -0.01 -0.23 -0.04 0.95 0.24 2bqqA1 ARG 56 H -0.14 0.59 0.31 -0.55 8.46 8.67 2bqqA1 ARG 56 HA -0.07 0.25 1.00 -0.75 4.34 4.77 2bqqA1 ARG 56 HB2 -0.06 -0.00 -0.14 -0.04 1.90 1.66 2bqqA1 ARG 56 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.71 2bqqA1 ARG 56 HG2 -0.47 -0.07 -0.30 -0.04 1.67 0.79 2bqqA1 ARG 56 HG3 -0.21 -0.03 -0.24 -0.04 1.67 1.15 2bqqA1 ARG 56 HD2 0.03 -0.07 -0.09 -0.04 3.22 3.04 2bqqA1 ARG 56 HD3 -0.31 0.31 0.01 -0.04 3.22 3.18 2bqqA1 PHE 57 H 0.09 0.75 0.40 -0.55 8.34 9.03 2bqqA1 PHE 57 HA 0.10 0.24 1.25 -0.75 4.62 5.46 2bqqA1 PHE 57 HB2 -0.06 0.03 0.15 -0.04 3.15 3.23 2bqqA1 PHE 57 HB3 -0.03 0.04 -0.01 -0.04 3.06 3.01 2bqqA1 PHE 57 HD2 -0.13 0.04 -0.11 -0.04 7.28 7.04 2bqqA1 PHE 57 HE2 -0.21 -0.03 -0.16 -0.04 7.38 6.94 2bqqA1 PHE 57 HZ -0.23 -0.04 -0.16 -0.04 7.32 6.85 2bqqA1 TYR 58 H 0.38 0.72 0.47 -0.55 8.29 9.31 2bqqA1 TYR 58 HA 0.36 0.14 0.90 -0.75 4.56 5.21 2bqqA1 TYR 58 HB2 -0.10 -0.02 0.04 -0.04 3.06 2.95 2bqqA1 TYR 58 HB3 0.15 0.04 0.11 -0.04 2.98 3.23 2bqqA1 TYR 58 HD2 0.10 0.10 -0.02 -0.04 7.15 7.29 2bqqA1 TYR 58 HE2 0.00 0.10 -0.06 -0.04 6.85 6.85 2bqqA1 ARG 59 H 0.44 0.26 0.22 -0.55 8.46 8.83 2bqqA1 ARG 59 HA 0.12 0.23 0.99 -0.75 4.34 4.92 2bqqA1 ARG 59 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 2bqqA1 ARG 59 HB3 -0.02 0.06 -0.09 -0.04 1.80 1.71 2bqqA1 ARG 59 HG2 0.07 -0.07 0.14 -0.04 1.67 1.76 2bqqA1 ARG 59 HG3 0.04 -0.03 0.01 -0.04 1.67 1.64 2bqqA1 ARG 59 HD2 -0.18 0.02 -0.01 -0.04 3.22 3.01 2bqqA1 ARG 59 HD3 -0.53 0.10 0.04 -0.04 3.22 2.79 2bqqA1 ASN 60 H 0.09 0.56 0.32 -0.55 8.53 8.95 2bqqA1 ASN 60 HA 0.13 -0.02 0.35 -0.75 4.76 4.46 2bqqA1 ASN 60 HB2 0.06 0.22 0.14 -0.04 2.88 3.26 2bqqA1 ASN 60 HB3 -0.00 -0.08 0.23 -0.04 2.79 2.90 2bqqA1 ASN 60 HD21 -0.19 0.26 0.11 -0.04 7.03 7.17 2bqqA1 ASN 60 HD22 -0.15 -0.15 0.10 -0.04 7.74 7.50 2bqqA1 GLY 61 H 0.11 0.19 0.20 -0.55 8.43 8.39 2bqqA1 GLY 61 HA2 -0.17 -0.02 0.29 -0.51 4.01 3.60 2bqqA1 GLY 61 HA3 -0.05 0.06 0.31 -0.51 4.01 3.83 2bqqA1 ASP 62 H 0.13 0.46 -0.26 -0.55 8.40 8.17 2bqqA1 ASP 62 HA -0.02 0.12 0.83 -0.75 4.63 4.80 2bqqA1 ASP 62 HB2 0.09 0.07 0.00 -0.04 2.71 2.83 2bqqA1 ASP 62 HB3 0.23 0.07 0.24 -0.04 2.70 3.20 2bqqA1 ARG 63 H -0.36 0.24 0.08 -0.55 8.46 7.86 2bqqA1 ARG 63 HA -0.37 0.16 0.32 -0.75 4.34 3.70 2bqqA1 ARG 63 HB2 -1.14 -0.04 0.04 -0.04 1.90 0.72 2bqqA1 ARG 63 HB3 -0.56 0.08 0.05 -0.04 1.80 1.34 2bqqA1 ARG 63 HG2 -0.36 -0.03 -0.00 -0.04 1.67 1.24 2bqqA1 ARG 63 HG3 -0.38 -0.03 -0.07 -0.04 1.67 1.15 2bqqA1 ARG 63 HD2 -0.33 0.01 0.03 -0.04 3.22 2.88 2bqqA1 ARG 63 HD3 -0.27 0.03 0.02 -0.04 3.22 2.96 2bqqA1 TYR 64 H -0.07 -0.09 -0.32 -0.55 8.29 7.25 2bqqA1 TYR 64 HA 0.03 0.21 0.57 -0.75 4.56 4.62 2bqqA1 TYR 64 HB2 0.07 -0.04 0.01 -0.04 3.06 3.07 2bqqA1 TYR 64 HB3 0.04 0.02 -0.01 -0.04 2.98 2.99 2bqqA1 TYR 64 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 2bqqA1 TYR 64 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 2bqqA1 PHE 65 H 0.33 -0.06 -0.04 -0.55 8.34 8.01 2bqqA1 PHE 65 HA 0.10 0.05 0.51 -0.75 4.62 4.53 2bqqA1 PHE 65 HB2 0.11 -0.01 0.12 -0.04 3.15 3.33 2bqqA1 PHE 65 HB3 0.16 0.01 0.19 -0.04 3.06 3.38 2bqqA1 PHE 65 HD2 0.10 -0.05 0.05 -0.04 7.28 7.33 2bqqA1 PHE 65 HE2 0.02 0.09 0.01 -0.04 7.38 7.46 2bqqA1 PHE 65 HZ 0.04 0.06 -0.13 -0.04 7.32 7.25 2bqqA1 LYS 66 H -0.44 0.12 0.20 -0.55 8.42 7.73 2bqqA1 LYS 66 HA 0.08 0.30 0.53 -0.75 4.32 4.47 2bqqA1 LYS 66 HB2 -0.23 -0.01 0.14 -0.04 1.87 1.73 2bqqA1 LYS 66 HB3 -0.11 -0.06 0.22 -0.04 1.79 1.80 2bqqA1 LYS 66 HG2 -0.00 -0.01 -0.23 -0.04 1.46 1.18 2bqqA1 LYS 66 HG3 -0.03 0.16 -0.03 -0.04 1.46 1.52 2bqqA1 LYS 66 HD2 -0.10 -0.08 0.00 -0.04 1.69 1.47 2bqqA1 LYS 66 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.45 2bqqA1 LYS 66 HE2 -0.10 0.04 0.06 -0.04 2.99 2.95 2bqqA1 LYS 66 HE3 -0.15 0.01 0.04 -0.04 2.99 2.85 2bqqA1 GLY 67 H -1.36 -0.05 -0.32 -0.55 8.43 6.15 2bqqA1 GLY 67 HA2 -0.39 0.22 0.37 -0.51 4.01 3.70 2bqqA1 GLY 67 HA3 -0.91 0.07 0.43 -0.51 4.01 3.09 2bqqA1 ILE 68 H 0.07 0.48 0.35 -0.55 8.25 8.60 2bqqA1 ILE 68 HA 0.02 0.19 0.85 -0.75 4.18 4.49 2bqqA1 ILE 68 HB 0.16 0.03 0.16 -0.04 1.89 2.20 2bqqA1 ILE 68 HG12 0.55 0.01 -0.32 -0.04 1.49 1.68 2bqqA1 ILE 68 HG13 0.39 0.03 -0.07 -0.04 1.21 1.52 2bqqA1 ILE 68 HG23 0.42 0.03 -0.12 -0.04 0.93 1.21 2bqqA1 ILE 68 HD13 0.32 -0.01 0.03 -0.04 0.88 1.18 2bqqA1 VAL 69 H 0.08 0.19 0.14 -0.55 8.24 8.09 2bqqA1 VAL 69 HA 0.11 0.24 0.85 -0.75 4.13 4.58 2bqqA1 VAL 69 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 2bqqA1 VAL 69 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.81 2bqqA1 VAL 69 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2bqqA1 TYR 70 H 0.31 0.65 0.38 -0.55 8.29 9.09 2bqqA1 TYR 70 HA 0.16 0.11 0.77 -0.75 4.56 4.85 2bqqA1 TYR 70 HB2 0.38 0.03 0.06 -0.04 3.06 3.50 2bqqA1 TYR 70 HB3 0.29 -0.01 -0.23 -0.04 2.98 2.99 2bqqA1 TYR 70 HD2 0.23 -0.01 -0.30 -0.04 7.15 7.03 2bqqA1 TYR 70 HE2 0.10 -0.00 -0.09 -0.04 6.85 6.81 2bqqA1 ALA 71 H 0.09 0.17 0.08 -0.55 8.40 8.20 2bqqA1 ALA 71 HA 0.13 0.26 0.63 -0.75 4.34 4.60 2bqqA1 ALA 71 HB3 0.06 0.00 -0.01 -0.04 1.41 1.42 2bqqA1 VAL 72 H 0.18 0.92 0.19 -0.55 8.24 8.98 2bqqA1 VAL 72 HA 0.51 0.15 0.87 -0.75 4.13 4.91 2bqqA1 VAL 72 HB 0.17 0.03 0.03 -0.04 2.12 2.31 2bqqA1 VAL 72 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.93 2bqqA1 VAL 72 HG23 0.26 0.02 -0.21 -0.04 0.95 0.98 2bqqA1 SER 73 H 0.32 0.34 0.19 -0.55 8.46 8.76 2bqqA1 SER 73 HA 0.11 0.13 0.40 -0.75 4.49 4.38 2bqqA1 SER 73 HB2 0.05 -0.08 0.17 -0.04 3.95 4.04 2bqqA1 SER 73 HB3 0.07 0.18 0.03 -0.04 3.93 4.16 2bqqA1 SER 74 H 0.07 0.19 0.14 -0.55 8.46 8.30 2bqqA1 SER 74 HA 0.09 0.29 0.45 -0.75 4.49 4.57 2bqqA1 SER 74 HB2 0.03 0.03 -0.05 -0.04 3.95 3.92 2bqqA1 SER 74 HB3 0.04 0.07 0.06 -0.04 3.93 4.06 2bqqA1 ASP 75 H 0.02 0.02 -0.09 -0.55 8.40 7.81 2bqqA1 ASP 75 HA -0.01 0.10 0.42 -0.75 4.63 4.39 2bqqA1 ASP 75 HB2 -0.02 -0.04 0.00 -0.04 2.71 2.61 2bqqA1 ASP 75 HB3 -0.03 0.07 -0.02 -0.04 2.70 2.68 2bqqA1 ARG 76 H -0.06 -0.01 -0.34 -0.55 8.46 7.49 2bqqA1 ARG 76 HA -0.22 0.23 0.71 -0.75 4.34 4.30 2bqqA1 ARG 76 HB2 -0.57 0.03 0.09 -0.04 1.90 1.41 2bqqA1 ARG 76 HB3 -0.21 -0.02 -0.02 -0.04 1.80 1.51 2bqqA1 ARG 76 HG2 -0.06 -0.19 -0.01 -0.04 1.67 1.37 2bqqA1 ARG 76 HG3 -0.47 0.03 -0.02 -0.04 1.67 1.18 2bqqA1 ARG 76 HD2 0.04 0.56 -0.01 -0.04 3.22 3.77 2bqqA1 ARG 76 HD3 -0.16 -0.02 -0.00 -0.04 3.22 2.99 2bqqA1 PHE 77 H 0.02 0.40 -0.14 -0.55 8.34 8.08 2bqqA1 PHE 77 HA 0.02 0.11 0.69 -0.75 4.62 4.68 2bqqA1 PHE 77 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 2bqqA1 PHE 77 HB3 0.01 -0.06 0.03 -0.04 3.06 3.00 2bqqA1 PHE 77 HD2 0.05 -0.08 -0.05 -0.04 7.28 7.16 2bqqA1 PHE 77 HE2 0.16 0.11 0.02 -0.04 7.38 7.62 2bqqA1 PHE 77 HZ 0.25 0.02 -0.02 -0.04 7.32 7.52 2bqqA1 ARG 78 H 0.09 0.15 0.05 -0.55 8.46 8.20 2bqqA1 ARG 78 HA 0.06 0.24 0.51 -0.75 4.34 4.40 2bqqA1 ARG 78 HB2 0.03 -0.00 0.14 -0.04 1.90 2.02 2bqqA1 ARG 78 HB3 0.02 0.10 0.07 -0.04 1.80 1.96 2bqqA1 ARG 78 HG2 0.04 0.00 0.07 -0.04 1.67 1.75 2bqqA1 ARG 78 HG3 0.04 -0.07 -0.08 -0.04 1.67 1.52 2bqqA1 ARG 78 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 2bqqA1 ARG 78 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 2bqqA1 SER 79 H 0.12 0.15 -0.19 -0.55 8.46 7.99 2bqqA1 SER 79 HA 0.08 0.18 0.57 -0.75 4.49 4.57 2bqqA1 SER 79 HB2 0.06 -0.02 0.15 -0.04 3.95 4.09 2bqqA1 SER 79 HB3 0.05 0.21 -0.18 -0.04 3.93 3.96 2bqqA1 PHE 80 H 0.18 0.24 0.17 -0.55 8.34 8.38 2bqqA1 PHE 80 HA -0.08 0.09 0.42 -0.75 4.62 4.30 2bqqA1 PHE 80 HB2 -0.05 -0.05 0.15 -0.04 3.15 3.17 2bqqA1 PHE 80 HB3 -0.06 0.06 0.13 -0.04 3.06 3.15 2bqqA1 PHE 80 HD2 -0.09 -0.05 -0.14 -0.04 7.28 6.95 2bqqA1 PHE 80 HE2 -0.12 0.07 -0.25 -0.04 7.38 7.03 2bqqA1 PHE 80 HZ -0.12 0.16 -0.22 -0.04 7.32 7.11 2bqqA1 ASP 81 H 0.06 0.10 -0.04 -0.55 8.40 7.98 2bqqA1 ASP 81 HA -0.17 0.13 0.49 -0.75 4.63 4.32 2bqqA1 ASP 81 HB2 -0.01 -0.00 0.04 -0.04 2.71 2.70 2bqqA1 ASP 81 HB3 -0.05 0.10 0.07 -0.04 2.70 2.77 2bqqA1 ALA 82 H -0.00 0.04 -0.45 -0.55 8.40 7.45 2bqqA1 ALA 82 HA 0.00 0.14 0.59 -0.75 4.34 4.32 2bqqA1 ALA 82 HB3 0.11 0.03 0.09 -0.04 1.41 1.59 2bqqA1 LEU 83 H -0.16 0.31 -0.17 -0.55 8.37 7.81 2bqqA1 LEU 83 HA -0.62 0.09 0.53 -0.75 4.35 3.60 2bqqA1 LEU 83 HB2 -0.72 -0.01 0.09 -0.04 1.64 0.95 2bqqA1 LEU 83 HB3 -0.57 0.18 0.17 -0.04 1.64 1.37 2bqqA1 LEU 83 HG -0.77 -0.00 -0.32 -0.04 1.64 0.50 2bqqA1 LEU 83 HD13 -1.07 -0.00 -0.04 -0.04 0.93 -0.22 2bqqA1 LEU 83 HD23 -0.36 -0.01 -0.11 -0.04 0.89 0.37 2bqqA1 LEU 84 H -0.44 0.43 -0.05 -0.55 8.37 7.77 2bqqA1 LEU 84 HA -0.45 0.01 0.33 -0.75 4.35 3.49 2bqqA1 LEU 84 HB2 -0.27 0.05 0.08 -0.04 1.64 1.45 2bqqA1 LEU 84 HB3 -0.29 0.22 0.06 -0.04 1.64 1.58 2bqqA1 LEU 84 HG -0.77 0.06 -0.10 -0.04 1.64 0.79 2bqqA1 LEU 84 HD13 -0.22 0.01 -0.13 -0.04 0.93 0.55 2bqqA1 LEU 84 HD23 -0.69 -0.03 -0.22 -0.04 0.89 -0.09 2bqqA1 ALA 85 H -0.16 0.32 -0.39 -0.55 8.40 7.63 2bqqA1 ALA 85 HA -0.09 0.04 0.43 -0.75 4.34 3.97 2bqqA1 ALA 85 HB3 -0.04 0.04 0.11 -0.04 1.41 1.49 2bqqA1 ASP 86 H -0.07 0.36 -0.24 -0.55 8.40 7.90 2bqqA1 ASP 86 HA 0.06 0.05 0.58 -0.75 4.63 4.56 2bqqA1 ASP 86 HB2 0.22 0.07 0.16 -0.04 2.71 3.12 2bqqA1 ASP 86 HB3 0.14 0.07 0.19 -0.04 2.70 3.06 2bqqA1 LEU 87 H -0.25 0.53 -0.09 -0.55 8.37 8.02 2bqqA1 LEU 87 HA -0.17 0.04 0.43 -0.75 4.35 3.89 2bqqA1 LEU 87 HB2 -0.42 0.06 0.10 -0.04 1.64 1.34 2bqqA1 LEU 87 HB3 -0.41 -0.05 -0.01 -0.04 1.64 1.14 2bqqA1 LEU 87 HG -0.86 0.10 -0.01 -0.04 1.64 0.82 2bqqA1 LEU 87 HD13 -1.10 -0.03 -0.17 -0.04 0.93 -0.41 2bqqA1 LEU 87 HD23 -1.32 -0.01 -0.07 -0.04 0.89 -0.55 2bqqA1 THR 88 H -0.14 0.54 -0.19 -0.55 8.28 7.94 2bqqA1 THR 88 HA -0.09 -0.08 0.48 -0.75 4.39 3.95 2bqqA1 THR 88 HB -0.07 0.21 0.22 -0.04 4.32 4.63 2bqqA1 THR 88 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.06 2bqqA1 ARG 89 H -0.03 0.40 -0.17 -0.55 8.46 8.11 2bqqA1 ARG 89 HA -0.01 0.03 0.45 -0.75 4.34 4.06 2bqqA1 ARG 89 HB2 0.03 0.12 0.21 -0.04 1.90 2.22 2bqqA1 ARG 89 HB3 0.02 -0.04 0.03 -0.04 1.80 1.77 2bqqA1 ARG 89 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.65 2bqqA1 ARG 89 HG3 -0.01 0.07 0.11 -0.04 1.67 1.80 2bqqA1 ARG 89 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 2bqqA1 ARG 89 HD3 0.02 0.00 0.04 -0.04 3.22 3.24 2bqqA1 SER 90 H 0.03 0.36 -0.14 -0.55 8.46 8.17 2bqqA1 SER 90 HA 0.05 0.10 0.46 -0.75 4.49 4.35 2bqqA1 SER 90 HB2 0.16 -0.05 0.06 -0.04 3.95 4.08 2bqqA1 SER 90 HB3 0.13 -0.04 0.04 -0.04 3.93 4.02 2bqqA1 LEU 91 H -0.04 0.49 -0.14 -0.55 8.37 8.13 2bqqA1 LEU 91 HA -0.18 0.14 0.81 -0.75 4.35 4.37 2bqqA1 LEU 91 HB2 -0.09 0.09 0.01 -0.04 1.64 1.61 2bqqA1 LEU 91 HB3 -0.13 -0.13 -0.06 -0.04 1.64 1.27 2bqqA1 LEU 91 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 2bqqA1 LEU 91 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.66 2bqqA1 LEU 91 HD23 0.09 0.01 -0.15 -0.04 0.89 0.80 2bqqA1 SER 92 H -0.06 0.52 0.08 -0.55 8.46 8.45 2bqqA1 SER 92 HA -0.07 0.00 0.42 -0.75 4.49 4.09 2bqqA1 SER 92 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 2bqqA1 SER 92 HB3 -0.04 0.15 0.16 -0.04 3.93 4.16 2bqqA1 ASP 93 H -0.05 0.35 0.33 -0.55 8.40 8.49 2bqqA1 ASP 93 HA -0.03 0.19 0.49 -0.75 4.63 4.53 2bqqA1 ASP 93 HB2 -0.02 -0.10 0.22 -0.04 2.71 2.77 2bqqA1 ASP 93 HB3 -0.05 0.26 -0.10 -0.04 2.70 2.77 2bqqA1 ASN 94 H -0.01 0.17 0.17 -0.55 8.53 8.31 2bqqA1 ASN 94 HA -0.01 0.12 0.25 -0.75 4.76 4.37 2bqqA1 ASN 94 HB2 -0.00 0.03 0.11 -0.04 2.88 2.98 2bqqA1 ASN 94 HB3 -0.00 0.02 0.12 -0.04 2.79 2.88 2bqqA1 ASN 94 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 2bqqA1 ASN 94 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2bqqA1 ILE 95 H -0.01 -0.06 -0.36 -0.55 8.25 7.28 2bqqA1 ILE 95 HA 0.00 0.19 0.73 -0.75 4.18 4.35 2bqqA1 ILE 95 HB 0.01 -0.05 0.02 -0.04 1.89 1.82 2bqqA1 ILE 95 HG12 0.00 -0.08 -0.28 -0.04 1.49 1.10 2bqqA1 ILE 95 HG13 0.01 -0.00 -0.05 -0.04 1.21 1.13 2bqqA1 ILE 95 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.86 2bqqA1 ILE 95 HD13 0.01 0.04 -0.02 -0.04 0.88 0.86 2bqqA1 ASN 96 H -0.02 0.14 -0.12 -0.55 8.53 7.98 2bqqA1 ASN 96 HA -0.01 0.16 0.95 -0.75 4.76 5.11 2bqqA1 ASN 96 HB2 -0.07 0.03 0.11 -0.04 2.88 2.90 2bqqA1 ASN 96 HB3 -0.05 0.02 -0.03 -0.04 2.79 2.69 2bqqA1 ASN 96 HD21 0.01 0.00 -0.10 -0.04 7.03 6.91 2bqqA1 ASN 96 HD22 -0.04 -0.09 -0.08 -0.04 7.74 7.50 2bqqA1 LEU 97 H -0.01 0.14 0.13 -0.55 8.37 8.08 2bqqA1 LEU 97 HA -0.02 -0.07 0.38 -0.75 4.35 3.89 2bqqA1 LEU 97 HB2 -0.04 0.21 0.06 -0.04 1.64 1.83 2bqqA1 LEU 97 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.51 2bqqA1 LEU 97 HG -0.04 -0.07 -0.34 -0.04 1.64 1.15 2bqqA1 LEU 97 HD13 -0.06 0.02 -0.34 -0.04 0.93 0.50 2bqqA1 LEU 97 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.73 2bqqA1 PRO 98 HA -0.01 0.20 0.36 -0.51 4.44 4.49 2bqqA1 PRO 98 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 2bqqA1 PRO 98 HB3 0.01 0.08 0.04 -0.04 2.02 2.10 2bqqA1 PRO 98 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 2bqqA1 PRO 98 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 2bqqA1 PRO 98 HD2 -0.01 -0.03 0.21 -0.04 3.68 3.81 2bqqA1 PRO 98 HD3 0.00 0.13 0.09 -0.04 3.65 3.83 2bqqA1 GLN 99 H -0.01 0.00 -0.33 -0.55 8.47 7.58 2bqqA1 GLN 99 HA -0.01 0.27 0.91 -0.75 4.36 4.77 2bqqA1 GLN 99 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 2bqqA1 GLN 99 HB3 -0.01 0.00 0.16 -0.04 2.02 2.13 2bqqA1 GLN 99 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.34 2bqqA1 GLN 99 HG3 0.01 0.10 -0.34 -0.04 2.39 2.12 2bqqA1 GLN 99 HE21 0.04 -0.05 -0.08 -0.04 6.97 6.84 2bqqA1 GLN 99 HE22 0.04 0.02 -0.03 -0.04 7.69 7.67 2bqqA1 GLY 100 H -0.03 0.47 -0.23 -0.55 8.43 8.10 2bqqA1 GLY 100 HA2 -0.05 0.08 0.31 -0.51 4.01 3.84 2bqqA1 GLY 100 HA3 -0.06 0.08 0.38 -0.51 4.01 3.90 2bqqA1 VAL 101 H -0.10 0.14 0.11 -0.55 8.24 7.84 2bqqA1 VAL 101 HA -0.07 0.08 0.57 -0.75 4.13 3.95 2bqqA1 VAL 101 HB -0.20 0.13 0.17 -0.04 2.12 2.18 2bqqA1 VAL 101 HG13 -0.22 -0.02 -0.12 -0.04 0.97 0.57 2bqqA1 VAL 101 HG23 -0.14 -0.02 -0.24 -0.04 0.95 0.51 2bqqA1 ARG 102 H -0.06 0.61 0.41 -0.55 8.46 8.86 2bqqA1 ARG 102 HA -0.25 0.17 1.02 -0.75 4.34 4.53 2bqqA1 ARG 102 HB2 -0.19 0.08 -0.02 -0.04 1.90 1.73 2bqqA1 ARG 102 HB3 -0.47 -0.08 0.07 -0.04 1.80 1.28 2bqqA1 ARG 102 HG2 -0.13 -0.01 -0.18 -0.04 1.67 1.31 2bqqA1 ARG 102 HG3 -0.08 0.11 -0.31 -0.04 1.67 1.35 2bqqA1 ARG 102 HD2 -0.08 -0.10 -0.00 -0.04 3.22 3.00 2bqqA1 ARG 102 HD3 -0.04 0.07 0.01 -0.04 3.22 3.22 2bqqA1 TYR 103 H -0.00 0.35 0.32 -0.55 8.29 8.40 2bqqA1 TYR 103 HA -0.06 0.15 0.75 -0.75 4.56 4.65 2bqqA1 TYR 103 HB2 -0.01 0.02 -0.05 -0.04 3.06 2.98 2bqqA1 TYR 103 HB3 -0.28 -0.03 -0.05 -0.04 2.98 2.58 2bqqA1 TYR 103 HD2 -0.06 -0.03 -0.37 -0.04 7.15 6.65 2bqqA1 TYR 103 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.68 2bqqA1 ILE 104 H 0.01 0.29 0.20 -0.55 8.25 8.20 2bqqA1 ILE 104 HA 0.13 0.26 1.01 -0.75 4.18 4.82 2bqqA1 ILE 104 HB 0.13 0.02 0.08 -0.04 1.89 2.08 2bqqA1 ILE 104 HG12 -0.08 0.05 -0.14 -0.04 1.49 1.28 2bqqA1 ILE 104 HG13 -0.10 -0.04 -0.37 -0.04 1.21 0.67 2bqqA1 ILE 104 HG23 0.22 -0.00 -0.21 -0.04 0.93 0.89 2bqqA1 ILE 104 HD13 -0.22 -0.00 -0.18 -0.04 0.88 0.44 2bqqA1 TYR 105 H 0.35 0.71 0.32 -0.55 8.29 9.13 2bqqA1 TYR 105 HA 0.11 0.21 1.09 -0.75 4.56 5.21 2bqqA1 TYR 105 HB2 0.24 0.00 0.10 -0.04 3.06 3.36 2bqqA1 TYR 105 HB3 -0.04 0.02 0.09 -0.04 2.98 3.01 2bqqA1 TYR 105 HD2 0.08 0.05 -0.22 -0.04 7.15 7.01 2bqqA1 TYR 105 HE2 0.02 0.10 -0.20 -0.04 6.85 6.72 2bqqA1 THR 106 H 0.16 0.53 0.27 -0.55 8.28 8.68 2bqqA1 THR 106 HA 0.10 0.19 0.64 -0.75 4.39 4.57 2bqqA1 THR 106 HB -0.04 0.00 0.16 -0.04 4.32 4.40 2bqqA1 THR 106 HG23 0.13 0.06 -0.01 -0.04 1.22 1.35 2bqqA1 ILE 107 H -0.18 0.27 0.21 -0.55 8.25 7.99 2bqqA1 ILE 107 HA -0.09 0.07 0.24 -0.75 4.18 3.64 2bqqA1 ILE 107 HB -0.18 0.14 0.06 -0.04 1.89 1.87 2bqqA1 ILE 107 HG12 -0.11 0.03 -0.04 -0.04 1.49 1.33 2bqqA1 ILE 107 HG13 -0.06 0.03 -0.03 -0.04 1.21 1.11 2bqqA1 ILE 107 HG23 -0.10 -0.00 0.00 -0.04 0.93 0.79 2bqqA1 ILE 107 HD13 -0.35 -0.01 -0.12 -0.04 0.88 0.35 2bqqA1 ASP 108 H -0.14 -0.01 -0.25 -0.55 8.40 7.46 2bqqA1 ASP 108 HA -0.06 0.34 0.95 -0.75 4.63 5.11 2bqqA1 ASP 108 HB2 -0.07 0.07 0.13 -0.04 2.71 2.80 2bqqA1 ASP 108 HB3 -0.06 0.02 0.00 -0.04 2.70 2.63 2bqqA1 GLY 109 H -0.67 0.56 -0.41 -0.55 8.43 7.36 2bqqA1 GLY 109 HA2 -0.73 0.03 0.23 -0.51 4.01 3.04 2bqqA1 GLY 109 HA3 -1.92 0.06 0.28 -0.51 4.01 1.92 2bqqA1 SER 110 H -0.19 -0.06 -0.36 -0.55 8.46 7.30 2bqqA1 SER 110 HA -0.06 0.16 0.43 -0.75 4.49 4.26 2bqqA1 SER 110 HB2 -0.03 0.04 0.00 -0.04 3.95 3.92 2bqqA1 SER 110 HB3 -0.07 0.04 -0.00 -0.04 3.93 3.86 2bqqA1 ARG 111 H 0.02 0.04 -0.01 -0.55 8.46 7.96 2bqqA1 ARG 111 HA 0.06 0.15 0.32 -0.75 4.34 4.12 2bqqA1 ARG 111 HB2 0.01 0.03 0.15 -0.04 1.90 2.05 2bqqA1 ARG 111 HB3 0.01 0.16 0.06 -0.04 1.80 2.00 2bqqA1 ARG 111 HG2 0.02 -0.17 -0.14 -0.04 1.67 1.34 2bqqA1 ARG 111 HG3 0.03 0.04 -0.22 -0.04 1.67 1.49 2bqqA1 ARG 111 HD2 0.01 0.04 -0.03 -0.04 3.22 3.19 2bqqA1 ARG 111 HD3 0.01 0.01 -0.09 -0.04 3.22 3.10 2bqqA1 LYS 112 H -0.02 0.18 0.15 -0.55 8.42 8.17 2bqqA1 LYS 112 HA -0.20 0.26 0.87 -0.75 4.32 4.51 2bqqA1 LYS 112 HB2 -0.08 -0.03 0.08 -0.04 1.87 1.80 2bqqA1 LYS 112 HB3 -0.09 0.05 -0.04 -0.04 1.79 1.66 2bqqA1 LYS 112 HG2 -0.74 0.03 -0.08 -0.04 1.46 0.63 2bqqA1 LYS 112 HG3 -0.55 -0.05 -0.16 -0.04 1.46 0.66 2bqqA1 LYS 112 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2bqqA1 LYS 112 HD3 -0.35 0.00 -0.08 -0.04 1.68 1.21 2bqqA1 LYS 112 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 2bqqA1 LYS 112 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 2bqqA1 ILE 113 H -0.02 0.74 0.28 -0.55 8.25 8.70 2bqqA1 ILE 113 HA -0.05 0.06 0.70 -0.75 4.18 4.13 2bqqA1 ILE 113 HB 0.04 0.00 -0.03 -0.04 1.89 1.86 2bqqA1 ILE 113 HG12 0.11 -0.04 -0.36 -0.04 1.49 1.16 2bqqA1 ILE 113 HG13 -0.12 0.02 -0.25 -0.04 1.21 0.82 2bqqA1 ILE 113 HG23 -0.07 -0.03 -0.23 -0.04 0.93 0.57 2bqqA1 ILE 113 HD13 0.07 0.03 -0.20 -0.04 0.88 0.74 2bqqA1 GLY 114 H -0.20 0.13 0.13 -0.55 8.43 7.94 2bqqA1 GLY 114 HA2 -0.44 0.22 0.72 -0.51 4.01 4.00 2bqqA1 GLY 114 HA3 -0.29 0.05 0.26 -0.51 4.01 3.52 2bqqA1 SER 115 H -0.44 0.18 0.07 -0.55 8.46 7.72 2bqqA1 SER 115 HA -0.79 0.14 0.63 -0.75 4.49 3.72 2bqqA1 SER 115 HB2 -0.15 -0.05 0.11 -0.04 3.95 3.82 2bqqA1 SER 115 HB3 -0.26 0.18 -0.12 -0.04 3.93 3.68 2bqqA1 MET 116 H 0.05 0.18 0.09 -0.55 8.47 8.25 2bqqA1 MET 116 HA 0.12 0.13 0.42 -0.75 4.52 4.44 2bqqA1 MET 116 HB2 0.10 0.00 0.03 -0.04 2.15 2.23 2bqqA1 MET 116 HB3 0.10 0.07 -0.05 -0.04 2.03 2.11 2bqqA1 MET 116 HG2 0.14 0.05 -0.06 -0.04 2.63 2.72 2bqqA1 MET 116 HG3 0.33 -0.11 -0.03 -0.04 2.56 2.70 2bqqA1 MET 116 HE3 0.15 -0.02 -0.22 -0.04 2.10 1.97 2bqqA1 ASP 117 H -0.02 0.02 -0.24 -0.55 8.40 7.62 2bqqA1 ASP 117 HA 0.01 0.17 0.33 -0.75 4.63 4.39 2bqqA1 ASP 117 HB2 -0.03 -0.06 0.01 -0.04 2.71 2.59 2bqqA1 ASP 117 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 2bqqA1 GLU 118 H -0.06 0.09 -0.44 -0.55 8.60 7.64 2bqqA1 GLU 118 HA -0.01 0.13 0.55 -0.75 4.29 4.21 2bqqA1 GLU 118 HB2 -0.09 0.01 0.07 -0.04 2.09 2.04 2bqqA1 GLU 118 HB3 -0.03 0.02 0.00 -0.04 1.99 1.94 2bqqA1 GLU 118 HG2 -0.03 0.08 0.01 -0.04 2.34 2.36 2bqqA1 GLU 118 HG3 -0.07 -0.05 -0.04 -0.04 2.34 2.14 2bqqA1 LEU 119 H -0.04 0.27 -0.33 -0.55 8.37 7.72 2bqqA1 LEU 119 HA -0.24 -0.03 0.36 -0.75 4.35 3.69 2bqqA1 LEU 119 HB2 -0.00 0.21 0.09 -0.04 1.64 1.90 2bqqA1 LEU 119 HB3 -0.07 -0.00 -0.14 -0.04 1.64 1.38 2bqqA1 LEU 119 HG -0.04 -0.01 0.01 -0.04 1.64 1.56 2bqqA1 LEU 119 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.88 2bqqA1 LEU 119 HD23 -0.53 -0.01 -0.16 -0.04 0.89 0.16 2bqqA1 GLU 120 H 0.37 0.11 0.11 -0.55 8.60 8.65 2bqqA1 GLU 120 HA 0.08 0.20 0.98 -0.75 4.29 4.79 2bqqA1 GLU 120 HB2 0.13 -0.08 0.08 -0.04 2.09 2.18 2bqqA1 GLU 120 HB3 0.06 0.08 -0.01 -0.04 1.99 2.07 2bqqA1 GLU 120 HG2 0.11 0.15 -0.15 -0.04 2.34 2.41 2bqqA1 GLU 120 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.30 2bqqA1 GLU 121 H 0.06 0.16 0.13 -0.55 8.60 8.40 2bqqA1 GLU 121 HA 0.05 0.10 0.43 -0.75 4.29 4.12 2bqqA1 GLU 121 HB2 0.04 -0.02 0.16 -0.04 2.09 2.23 2bqqA1 GLU 121 HB3 0.03 -0.02 0.19 -0.04 1.99 2.15 2bqqA1 GLU 121 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2bqqA1 GLU 121 HG3 0.03 0.05 -0.24 -0.04 2.34 2.13 2bqqA1 GLY 122 H 0.03 0.86 0.52 -0.55 8.43 9.29 2bqqA1 GLY 122 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 2bqqA1 GLY 122 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 2bqqA1 GLU 123 H 0.02 0.54 -0.09 -0.55 8.60 8.52 2bqqA1 GLU 123 HA -0.10 0.13 0.78 -0.75 4.29 4.35 2bqqA1 GLU 123 HB2 -0.14 0.01 0.09 -0.04 2.09 2.00 2bqqA1 GLU 123 HB3 -0.32 -0.08 0.18 -0.04 1.99 1.73 2bqqA1 GLU 123 HG2 -0.05 0.02 -0.11 -0.04 2.34 2.16 2bqqA1 GLU 123 HG3 0.00 0.12 -0.25 -0.04 2.34 2.17 2bqqA1 SER 124 H -0.29 0.11 0.24 -0.55 8.46 7.98 2bqqA1 SER 124 HA -0.12 0.29 1.01 -0.75 4.49 4.91 2bqqA1 SER 124 HB2 -0.05 -0.07 0.06 -0.04 3.95 3.84 2bqqA1 SER 124 HB3 0.32 0.04 0.02 -0.04 3.93 4.27 2bqqA1 TYR 125 H 0.10 0.56 0.41 -0.55 8.29 8.80 2bqqA1 TYR 125 HA 0.06 0.13 0.83 -0.75 4.56 4.84 2bqqA1 TYR 125 HB2 -0.02 0.01 -0.03 -0.04 3.06 2.97 2bqqA1 TYR 125 HB3 0.20 0.00 -0.04 -0.04 2.98 3.11 2bqqA1 TYR 125 HD2 -0.17 0.07 -0.23 -0.04 7.15 6.77 2bqqA1 TYR 125 HE2 -0.04 0.06 -0.09 -0.04 6.85 6.73 2bqqA1 VAL 126 H 0.31 0.69 0.22 -0.55 8.24 8.90 2bqqA1 VAL 126 HA 0.17 0.10 0.75 -0.75 4.13 4.40 2bqqA1 VAL 126 HB 0.32 -0.02 0.03 -0.04 2.12 2.41 2bqqA1 VAL 126 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.67 2bqqA1 VAL 126 HG23 -0.40 0.02 -0.21 -0.04 0.95 0.31 2bqqA1 CYS 127 H 0.18 0.74 0.31 -0.55 8.50 9.19 2bqqA1 CYS 127 HA 0.11 0.22 0.87 -0.75 4.58 5.03 2bqqA1 CYS 127 HB2 0.04 0.11 0.21 -0.04 2.97 3.29 2bqqA1 CYS 127 HB3 -0.05 -0.04 0.01 -0.04 2.97 2.84 2bqqA1 SER 128 H 0.10 0.60 0.43 -0.55 8.46 9.04 2bqqA1 SER 128 HA 0.05 0.03 0.95 -0.75 4.49 4.77 2bqqA1 SER 128 HB2 0.26 -0.01 -0.19 -0.04 3.95 3.97 2bqqA1 SER 128 HB3 0.30 0.05 0.06 -0.04 3.93 4.30 2bqqA1 SER 129 H -0.01 0.09 0.23 -0.55 8.46 8.23 2bqqA1 SER 129 HA 0.03 0.29 0.84 -0.75 4.49 4.89 2bqqA1 SER 129 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.96 2bqqA1 SER 129 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 2bqqA1 ASP 130 H -0.08 0.00 0.03 -0.55 8.40 7.81 2bqqA1 ASP 130 HA -0.06 0.17 0.64 -0.75 4.63 4.63 2bqqA1 ASP 130 HB2 -1.12 0.03 -0.01 -0.04 2.71 1.56 2bqqA1 ASP 130 HB3 -0.28 0.05 -0.04 -0.04 2.70 2.39 2bqqA1 ASN 131 H -0.19 0.18 0.05 -0.55 8.53 8.02 2bqqA1 ASN 131 HA -0.74 0.12 0.57 -0.75 4.76 3.96 2bqqA1 ASN 131 HB2 -0.43 0.03 0.08 -0.04 2.88 2.51 2bqqA1 ASN 131 HB3 -0.08 0.00 0.14 -0.04 2.79 2.81 2bqqA1 ASN 131 HD21 -0.02 -0.00 0.03 -0.04 7.03 6.99 2bqqA1 ASN 131 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.73 2bqqA1 PHE 132 H -0.32 0.35 -0.64 -0.55 8.34 7.18 2bqqA1 PHE 132 HA 0.03 0.12 0.33 -0.75 4.62 4.35 2bqqA1 PHE 132 HB2 -0.01 0.03 0.05 -0.04 3.15 3.17 2bqqA1 PHE 132 HB3 -0.00 0.15 -0.01 -0.04 3.06 3.16 2bqqA1 PHE 132 HD2 -0.03 0.05 -0.36 -0.04 7.28 6.90 2bqqA1 PHE 132 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.24 2bqqA1 PHE 132 HZ 0.00 0.02 -0.06 -0.04 7.32 7.24 2bqqA1 PHE 133 H 0.13 0.24 0.08 -0.55 8.34 8.23 2bqqA1 PHE 133 HA -0.43 0.09 0.68 -0.75 4.62 4.21 2bqqA1 PHE 133 HB2 -1.14 0.00 -0.06 -0.04 3.15 1.92 2bqqA1 PHE 133 HB3 -0.27 0.06 0.06 -0.04 3.06 2.87 2bqqA1 PHE 133 HD2 -0.23 -0.03 -0.19 -0.04 7.28 6.79 2bqqA1 PHE 133 HE2 -0.05 -0.01 -0.18 -0.04 7.38 7.11 2bqqA1 PHE 133 HZ 0.12 0.23 -0.06 -0.04 7.32 7.58 2bqqA1 ASP 134 H -0.50 0.13 0.10 -0.55 8.40 7.58 2bqqA1 ASP 134 HA -0.14 0.16 0.70 -0.75 4.63 4.61 2bqqA1 ASP 134 HB2 -0.20 -0.20 0.21 -0.04 2.71 2.48 2bqqA1 ASP 134 HB3 -0.15 0.07 0.01 -0.04 2.70 2.59 2bqqA1 ASP 135 H -0.13 0.22 0.03 -0.55 8.40 7.97 2bqqA1 ASP 135 HA -0.03 0.16 0.45 -0.75 4.63 4.45 2bqqA1 ASP 135 HB2 0.19 0.03 0.03 -0.04 2.71 2.92 2bqqA1 ASP 135 HB3 0.03 -0.02 0.18 -0.04 2.70 2.84 2bqqA1 VAL 136 H -0.39 0.37 -0.04 -0.55 8.24 7.62 2bqqA1 VAL 136 HA -0.22 0.14 0.64 -0.75 4.13 3.93 2bqqA1 VAL 136 HB -0.39 0.01 -0.04 -0.04 2.12 1.66 2bqqA1 VAL 136 HG13 -0.23 0.01 -0.15 -0.04 0.97 0.56 2bqqA1 VAL 136 HG23 -0.92 0.01 -0.34 -0.04 0.95 -0.35 2bqqA1 GLU 137 H -0.24 0.11 0.06 -0.55 8.60 7.98 2bqqA1 GLU 137 HA -0.13 0.12 0.70 -0.75 4.29 4.22 2bqqA1 GLU 137 HB2 -0.16 -0.05 0.19 -0.04 2.09 2.03 2bqqA1 GLU 137 HB3 -0.10 0.08 0.06 -0.04 1.99 1.99 2bqqA1 GLU 137 HG2 -0.07 0.06 -0.01 -0.04 2.34 2.28 2bqqA1 GLU 137 HG3 -0.11 -0.06 0.03 -0.04 2.34 2.16 2bqqA1 TYR 138 H -0.13 0.21 0.08 -0.55 8.29 7.90 2bqqA1 TYR 138 HA -0.17 0.11 0.44 -0.75 4.56 4.18 2bqqA1 TYR 138 HB2 -0.40 -0.03 0.03 -0.04 3.06 2.63 2bqqA1 TYR 138 HB3 -1.01 0.03 -0.00 -0.04 2.98 1.95 2bqqA1 TYR 138 HD2 -0.08 0.11 0.05 -0.04 7.15 7.19 2bqqA1 TYR 138 HE2 -0.12 0.08 0.03 -0.04 6.85 6.81 2bqqA1 THR 139 H 0.11 0.24 0.10 -0.55 8.28 8.18 2bqqA1 THR 139 HA 0.02 0.19 1.02 -0.75 4.39 4.87 2bqqA1 THR 139 HB 0.03 -0.02 0.01 -0.04 4.32 4.29 2bqqA1 THR 139 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.03 2bqqA1 LYS 140 H 0.04 0.27 0.19 -0.55 8.42 8.37 2bqqA1 LYS 140 HA 0.06 0.21 0.80 -0.75 4.32 4.65 2bqqA1 LYS 140 HB2 0.05 -0.01 0.11 -0.04 1.87 1.99 2bqqA1 LYS 140 HB3 0.13 0.02 -0.13 -0.04 1.79 1.77 2bqqA1 LYS 140 HG2 0.04 -0.07 -0.06 -0.04 1.46 1.34 2bqqA1 LYS 140 HG3 0.03 0.08 -0.37 -0.04 1.46 1.16 2bqqA1 LYS 140 HD2 0.03 0.11 -0.05 -0.04 1.69 1.74 2bqqA1 LYS 140 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.62 2bqqA1 LYS 140 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2bqqA1 LYS 140 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 2bqqA1 ASN 141 H 0.00 0.16 0.13 -0.55 8.53 8.28 2bqqA1 ASN 141 HA -0.03 0.01 0.47 -0.75 4.76 4.46 2bqqA1 ASN 141 HB2 -0.06 0.05 0.09 -0.04 2.88 2.92 2bqqA1 ASN 141 HB3 0.02 0.06 0.05 -0.04 2.79 2.88 2bqqA1 ASN 141 HD21 0.18 0.31 -0.10 -0.04 7.03 7.38 2bqqA1 ASN 141 HD22 0.11 0.04 -0.33 -0.04 7.74 7.51 2bqqA1 VAL 142 H 0.01 0.06 0.20 -0.55 8.24 7.95 2bqqA1 VAL 142 HA 0.03 0.25 0.70 -0.75 4.13 4.36 2bqqA1 VAL 142 HB 0.03 -0.00 0.13 -0.04 2.12 2.24 2bqqA1 VAL 142 HG13 0.02 0.04 -0.09 -0.04 0.97 0.89 2bqqA1 VAL 142 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 2bqqA1 ASN 143 H 0.05 -0.00 0.08 -0.55 8.53 8.11 2bqqA1 ASN 143 HA 0.10 0.17 0.47 -0.75 4.76 4.73 2bqqA1 ASN 143 HB2 0.08 0.02 0.13 -0.04 2.88 3.07 2bqqA1 ASN 143 HB3 0.25 -0.01 0.15 -0.04 2.79 3.13 2bqqA1 ASN 143 HD21 0.29 0.04 -0.00 -0.04 7.03 7.31 2bqqA1 ASN 143 HD22 0.21 0.02 0.02 -0.04 7.74 7.94 2bqqA1 PRO 144 HA 0.07 0.14 0.30 -0.51 4.44 4.45 2bqqA1 PRO 144 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 2bqqA1 PRO 144 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 2bqqA1 PRO 144 HG2 0.04 -0.00 0.08 -0.04 2.03 2.11 2bqqA1 PRO 144 HG3 0.04 0.05 0.11 -0.04 2.03 2.18 2bqqA1 PRO 144 HD2 0.07 0.01 0.24 -0.04 3.68 3.95 2bqqA1 PRO 144 HD3 0.06 0.30 0.31 -0.04 3.65 4.28 2bqqA1 ASN 145 H 0.12 0.02 -0.46 -0.55 8.53 7.67 2bqqA1 ASN 145 HA -0.07 0.10 0.38 -0.75 4.76 4.42 2bqqA1 ASN 145 HB2 0.03 -0.02 -0.04 -0.04 2.88 2.80 2bqqA1 ASN 145 HB3 -0.27 0.03 0.08 -0.04 2.79 2.59 2bqqA1 ASN 145 HD21 0.05 0.01 0.00 -0.04 7.03 7.05 2bqqA1 ASN 145 HD22 0.12 -0.00 -0.01 -0.04 7.74 7.81 2bqqA1 TRP 146 H 0.28 0.45 -0.36 -0.55 7.97 7.78 2bqqA1 TRP 146 HA 0.00 0.21 0.92 -0.75 4.62 5.00 2bqqA1 TRP 146 HB2 0.00 -0.00 -0.01 -0.04 3.23 3.18 2bqqA1 TRP 146 HB3 -0.00 -0.00 0.10 -0.04 3.23 3.28 2bqqA1 TRP 146 HD1 0.00 -0.09 -0.11 -0.04 7.22 6.99 2bqqA1 TRP 146 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.09 2bqqA1 TRP 146 HE3 0.00 0.02 0.04 -0.04 7.59 7.61 2bqqA1 TRP 146 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 2bqqA1 TRP 146 HZ3 0.01 0.00 0.01 -0.04 7.13 7.11 2bqqA1 TRP 146 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 2bqqA1 SER 147 H 0.13 0.34 -0.19 -0.55 8.46 8.19 2bqqA1 SER 147 HA 0.08 0.21 0.53 -0.75 4.49 4.55 2bqqA1 SER 147 HB2 0.08 0.00 -0.14 -0.04 3.95 3.85 2bqqA1 SER 147 HB3 0.06 0.01 -0.01 -0.04 3.93 3.95