============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 10 0.900 10.332 25.431 -7.245 -99.200 -91.000 TRP 14 1.040 25.488 26.206 4.439 -99.200 -91.000 TRP6 14 1.020 24.732 25.674 6.610 -99.200 -91.000 HIS 16 0.900 26.065 34.065 6.819 -99.200 -91.000 TRP 26 1.040 24.034 39.718 9.750 -99.200 -91.000 TRP6 26 1.020 22.574 39.837 7.900 -99.200 -91.000 TRP 30 1.040 20.122 23.231 3.998 -99.200 -91.000 TRP6 30 1.020 22.145 23.318 2.786 -99.200 -91.000 PHE 31 1.000 16.822 30.618 5.181 -99.200 -91.000 HIS 36 0.900 3.471 28.344 -5.354 -99.200 -91.000 PHE 39 1.000 8.871 24.189 4.080 -99.200 -91.000 TYR 40 0.840 14.716 29.482 9.900 -99.200 -91.000 TYR 41 0.840 14.818 21.880 6.986 -99.200 -91.000 TYR 58 0.840 6.546 37.095 3.707 -99.200 -91.000 PHE 73 1.000 27.648 39.484 -3.048 -99.200 -91.000 PHE 75 1.000 17.937 37.195 -0.410 -99.200 -91.000 HIS 79 0.900 1.769 41.109 2.737 -99.200 -91.000 TYR 85 0.840 11.861 34.372 7.213 -99.200 -91.000 TRP 98 1.040 19.195 31.283 -2.142 -99.200 -91.000 TRP6 98 1.020 17.422 30.055 -1.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1upqA1 LEU 47 HA 0.08 -0.07 0.14 -0.75 4.35 3.75 1upqA1 LEU 47 HB2 0.06 -0.03 -0.16 -0.04 1.64 1.46 1upqA1 LEU 47 HB3 0.14 0.02 -0.07 -0.04 1.64 1.69 1upqA1 LEU 47 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 1upqA1 LEU 47 HD13 -0.12 -0.02 -0.24 -0.04 0.93 0.51 1upqA1 LEU 47 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 1upqA1 ARG 48 H 0.14 0.12 0.07 -0.55 8.46 8.23 1upqA1 ARG 48 HA 0.05 0.16 0.91 -0.75 4.34 4.70 1upqA1 ARG 49 H -0.21 0.12 0.11 -0.55 8.46 7.93 1upqA1 ARG 49 HA -0.34 0.18 0.91 -0.75 4.34 4.33 1upqA1 ARG 49 HB2 -1.10 -0.01 -0.01 -0.04 1.90 0.74 1upqA1 ARG 49 HB3 -0.30 -0.02 -0.06 -0.04 1.80 1.38 1upqA1 ARG 49 HG2 -0.23 0.11 -0.24 -0.04 1.67 1.28 1upqA1 ARG 49 HG3 -0.68 0.01 -0.04 -0.04 1.67 0.91 1upqA1 ARG 49 HD2 -0.22 -0.01 -0.13 -0.04 3.22 2.81 1upqA1 ARG 49 HD3 -0.17 -0.04 -0.12 -0.04 3.22 2.85 1upqA1 ASP 50 H -0.05 0.18 0.09 -0.55 8.40 8.07 1upqA1 ASP 50 HA -0.04 0.19 0.77 -0.75 4.63 4.80 1upqA1 ASP 50 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 1upqA1 ASP 50 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.82 1upqA1 PRO 51 HA -0.05 0.11 0.26 -0.51 4.44 4.25 1upqA1 PRO 51 HB2 -0.03 0.01 -0.04 -0.04 2.28 2.19 1upqA1 PRO 51 HB3 -0.04 0.04 0.07 -0.04 2.02 2.06 1upqA1 PRO 51 HG2 -0.03 0.02 0.08 -0.04 2.03 2.05 1upqA1 PRO 51 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 1upqA1 PRO 51 HD2 -0.03 0.03 0.20 -0.04 3.68 3.85 1upqA1 PRO 51 HD3 -0.04 0.37 0.36 -0.04 3.65 4.30 1upqA1 ASN 52 H -0.03 -0.03 -0.44 -0.55 8.53 7.49 1upqA1 ASN 52 HA -0.03 0.12 0.39 -0.75 4.76 4.49 1upqA1 LEU 53 H -0.03 0.09 -0.23 -0.55 8.37 7.66 1upqA1 LEU 53 HA -0.04 0.02 0.29 -0.75 4.35 3.87 1upqA1 LEU 53 HB2 -0.02 0.00 0.13 -0.04 1.64 1.71 1upqA1 LEU 53 HB3 -0.03 0.00 -0.07 -0.04 1.64 1.50 1upqA1 LEU 53 HG -0.01 -0.07 0.04 -0.04 1.64 1.56 1upqA1 LEU 53 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1upqA1 LEU 53 HD23 -0.04 0.02 0.07 -0.04 0.89 0.91 1upqA1 PRO 54 HA -0.08 0.07 0.51 -0.51 4.44 4.43 1upqA1 PRO 54 HB2 -0.22 0.00 -0.06 -0.04 2.28 1.96 1upqA1 PRO 54 HB3 -0.10 0.03 0.11 -0.04 2.02 2.01 1upqA1 PRO 54 HG2 -0.08 0.01 0.08 -0.04 2.03 2.00 1upqA1 PRO 54 HG3 -0.06 0.05 0.10 -0.04 2.03 2.08 1upqA1 PRO 54 HD2 -0.07 0.02 0.22 -0.04 3.68 3.80 1upqA1 PRO 54 HD3 -0.05 0.15 0.21 -0.04 3.65 3.92 1upqA1 VAL 55 H -0.09 0.13 0.18 -0.55 8.24 7.90 1upqA1 VAL 55 HA -0.09 0.19 0.94 -0.75 4.13 4.42 1upqA1 VAL 55 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 1upqA1 VAL 55 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 1upqA1 VAL 55 HG23 0.01 0.03 -0.11 -0.04 0.95 0.83 1upqA1 HIS 56 H -0.04 0.63 0.33 -0.55 8.41 8.79 1upqA1 HIS 56 HA -0.06 0.07 0.61 -0.75 4.63 4.50 1upqA1 HIS 56 HB2 -0.05 0.03 0.11 -0.04 3.26 3.31 1upqA1 HIS 56 HB3 -0.08 -0.05 0.03 -0.04 3.20 3.06 1upqA1 HIS 56 HD2 0.02 0.05 -0.15 -0.04 6.97 6.84 1upqA1 HIS 56 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 1upqA1 ILE 57 H -0.06 0.32 0.17 -0.55 8.25 8.13 1upqA1 ILE 57 HA -0.25 0.08 0.41 -0.75 4.18 3.68 1upqA1 ILE 57 HB -0.42 0.19 -0.08 -0.04 1.89 1.53 1upqA1 ILE 57 HG12 -1.23 0.02 -0.15 -0.04 1.49 0.09 1upqA1 ILE 57 HG13 -0.51 0.00 0.11 -0.04 1.21 0.76 1upqA1 ILE 57 HG23 -0.99 -0.02 -0.18 -0.04 0.93 -0.31 1upqA1 ILE 57 HD13 -1.02 -0.01 -0.19 -0.04 0.88 -0.38 1upqA1 ARG 58 H -0.25 0.28 0.20 -0.55 8.46 8.14 1upqA1 ARG 58 HA 0.00 0.21 0.49 -0.75 4.34 4.29 1upqA1 ARG 58 HB2 -0.14 0.13 0.25 -0.04 1.90 2.10 1upqA1 ARG 58 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1upqA1 ARG 58 HG2 -0.05 -0.06 -0.12 -0.04 1.67 1.41 1upqA1 ARG 58 HG3 0.27 -0.02 -0.11 -0.04 1.67 1.77 1upqA1 ARG 58 HD2 0.03 -0.03 -0.12 -0.04 3.22 3.06 1upqA1 ARG 58 HD3 0.14 -0.01 -0.06 -0.04 3.22 3.24 1upqA1 GLY 59 H -0.68 0.64 0.33 -0.55 8.43 8.17 1upqA1 GLY 59 HA2 -2.00 -0.01 0.24 -0.51 4.01 1.72 1upqA1 GLY 59 HA3 -0.29 0.14 0.85 -0.51 4.01 4.20 1upqA1 TRP 60 H 0.06 0.08 0.18 -0.55 7.97 7.74 1upqA1 TRP 60 HA 0.13 0.27 0.68 -0.75 4.62 4.95 1upqA1 TRP 60 HB2 0.13 -0.07 0.12 -0.04 3.23 3.36 1upqA1 TRP 60 HB3 0.06 0.05 -0.03 -0.04 3.23 3.27 1upqA1 TRP 60 HD1 0.32 -0.01 0.06 -0.04 7.22 7.54 1upqA1 TRP 60 HE1 0.28 0.00 0.00 -0.04 10.20 10.45 1upqA1 TRP 60 HE3 0.21 0.19 -0.36 -0.04 7.59 7.59 1upqA1 TRP 60 HZ2 0.03 -0.04 0.02 -0.04 7.44 7.41 1upqA1 TRP 60 HZ3 0.19 0.25 -0.21 -0.04 7.13 7.31 1upqA1 TRP 60 HH2 0.07 0.01 0.10 -0.04 7.19 7.33 1upqA1 LEU 61 H 0.37 0.66 0.43 -0.55 8.37 9.28 1upqA1 LEU 61 HA 0.06 0.16 0.58 -0.75 4.35 4.39 1upqA1 LEU 61 HB2 -0.44 -0.03 -0.05 -0.04 1.64 1.08 1upqA1 LEU 61 HB3 -0.32 0.02 -0.05 -0.04 1.64 1.25 1upqA1 LEU 61 HG -0.56 0.01 -0.49 -0.04 1.64 0.56 1upqA1 LEU 61 HD13 -1.77 -0.01 -0.20 -0.04 0.93 -1.09 1upqA1 LEU 61 HD23 -0.35 -0.00 -0.10 -0.04 0.89 0.39 1upqA1 HIS 62 H 0.19 0.55 0.26 -0.55 8.41 8.86 1upqA1 HIS 62 HA 0.19 0.12 0.81 -0.75 4.63 5.00 1upqA1 HIS 62 HB2 -0.11 0.01 0.10 -0.04 3.26 3.22 1upqA1 HIS 62 HB3 0.27 0.00 -0.13 -0.04 3.20 3.29 1upqA1 HIS 62 HD2 0.07 -0.02 -0.20 -0.04 6.97 6.78 1upqA1 HIS 62 HE1 -0.05 -0.01 -0.08 -0.04 7.75 7.56 1upqA1 LYS 63 H 0.23 0.64 0.28 -0.55 8.42 9.02 1upqA1 LYS 63 HA 0.07 0.32 1.05 -0.75 4.32 5.01 1upqA1 LYS 63 HB2 0.07 -0.05 -0.04 -0.04 1.87 1.81 1upqA1 LYS 63 HB3 -0.07 -0.01 0.11 -0.04 1.79 1.78 1upqA1 LYS 63 HG2 -0.25 0.24 -0.18 -0.04 1.46 1.24 1upqA1 LYS 63 HG3 -0.23 -0.03 0.02 -0.04 1.46 1.18 1upqA1 LYS 63 HD2 -0.37 -0.05 -0.11 -0.04 1.69 1.12 1upqA1 LYS 63 HD3 -0.42 -0.04 -0.10 -0.04 1.68 1.07 1upqA1 LYS 63 HE2 -1.29 -0.04 -0.07 -0.04 2.99 1.55 1upqA1 LYS 63 HE3 -0.70 -0.04 -0.10 -0.04 2.99 2.12 1upqA1 GLN 64 H -0.37 0.55 0.25 -0.55 8.47 8.35 1upqA1 GLN 64 HA -0.80 0.29 0.76 -0.75 4.36 3.86 1upqA1 GLN 64 HB2 -1.58 -0.03 0.04 -0.04 2.15 0.54 1upqA1 GLN 64 HB3 -0.57 -0.04 0.11 -0.04 2.02 1.48 1upqA1 GLN 64 HG2 -0.56 -0.03 -0.00 -0.04 2.40 1.77 1upqA1 GLN 64 HG3 -1.32 0.06 -0.19 -0.04 2.39 0.90 1upqA1 GLN 64 HE21 -0.21 -0.02 -0.03 -0.04 6.97 6.67 1upqA1 GLN 64 HE22 -0.30 0.05 -0.03 -0.04 7.69 7.37 1upqA1 ASP 65 H -0.31 0.46 0.27 -0.55 8.40 8.26 1upqA1 ASP 65 HA -0.16 0.19 0.53 -0.75 4.63 4.44 1upqA1 ASP 65 HB2 -0.08 0.01 0.15 -0.04 2.71 2.74 1upqA1 ASP 65 HB3 -0.11 0.12 0.07 -0.04 2.70 2.74 1upqA1 SER 66 H -0.09 0.16 0.14 -0.55 8.46 8.13 1upqA1 SER 66 HA -0.11 0.24 0.90 -0.75 4.49 4.77 1upqA1 SER 66 HB2 -0.06 0.05 0.11 -0.04 3.95 4.01 1upqA1 SER 66 HB3 -0.09 0.05 -0.01 -0.04 3.93 3.84 1upqA1 SER 67 H -0.08 0.02 -0.05 -0.55 8.46 7.81 1upqA1 SER 67 HA -0.04 0.22 0.60 -0.75 4.49 4.52 1upqA1 SER 67 HB2 -0.03 0.10 0.09 -0.04 3.95 4.08 1upqA1 SER 67 HB3 -0.04 0.01 0.10 -0.04 3.93 3.97 1upqA1 GLY 68 H -0.08 0.01 -0.23 -0.55 8.43 7.59 1upqA1 GLY 68 HA2 -0.06 0.08 0.26 -0.51 4.01 3.78 1upqA1 GLY 68 HA3 -0.04 0.27 0.77 -0.51 4.01 4.50 1upqA1 LEU 69 H -0.06 -0.00 -0.18 -0.55 8.37 7.58 1upqA1 LEU 69 HA -0.04 0.24 0.59 -0.75 4.35 4.39 1upqA1 LEU 69 HB2 -0.04 -0.11 -0.02 -0.04 1.64 1.42 1upqA1 LEU 69 HB3 -0.03 0.06 0.07 -0.04 1.64 1.70 1upqA1 LEU 69 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 1upqA1 LEU 69 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1upqA1 LEU 69 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1upqA1 ARG 70 H -0.11 -0.14 -0.38 -0.55 8.46 7.28 1upqA1 ARG 70 HA -0.25 0.06 0.25 -0.75 4.34 3.64 1upqA1 LEU 71 H -0.16 -0.13 -0.09 -0.55 8.37 7.45 1upqA1 LEU 71 HA -0.04 0.26 0.81 -0.75 4.35 4.62 1upqA1 LEU 71 HB2 -0.06 -0.12 0.01 -0.04 1.64 1.42 1upqA1 LEU 71 HB3 0.02 0.10 0.07 -0.04 1.64 1.78 1upqA1 LEU 71 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 1upqA1 LEU 71 HD13 -0.00 0.06 -0.17 -0.04 0.93 0.79 1upqA1 LEU 71 HD23 -0.04 -0.06 -0.12 -0.04 0.89 0.63 1upqA1 TRP 72 H 0.26 0.17 0.16 -0.55 7.97 8.01 1upqA1 TRP 72 HA 0.00 0.34 0.92 -0.75 4.62 5.13 1upqA1 TRP 72 HB2 0.01 -0.03 -0.01 -0.04 3.23 3.17 1upqA1 TRP 72 HB3 0.08 -0.06 -0.15 -0.04 3.23 3.07 1upqA1 TRP 72 HD1 -0.04 -0.02 -0.06 -0.04 7.22 7.06 1upqA1 TRP 72 HE1 -0.05 0.13 -0.09 -0.04 10.20 10.16 1upqA1 TRP 72 HE3 0.02 -0.11 -0.64 -0.04 7.59 6.82 1upqA1 TRP 72 HZ2 -0.05 0.12 -0.11 -0.04 7.44 7.36 1upqA1 TRP 72 HZ3 -0.10 0.05 -0.37 -0.04 7.13 6.67 1upqA1 TRP 72 HH2 -0.07 -0.03 -0.24 -0.04 7.19 6.80 1upqA1 LYS 73 H 0.22 0.64 0.22 -0.55 8.42 8.94 1upqA1 LYS 73 HA 0.16 0.09 0.75 -0.75 4.32 4.56 1upqA1 LYS 73 HB2 0.06 -0.01 -0.09 -0.04 1.87 1.80 1upqA1 LYS 73 HB3 0.04 0.03 0.06 -0.04 1.79 1.88 1upqA1 LYS 73 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.39 1upqA1 LYS 73 HG3 0.09 0.14 -0.26 -0.04 1.46 1.39 1upqA1 LYS 73 HD2 0.08 -0.06 0.14 -0.04 1.69 1.81 1upqA1 LYS 73 HD3 0.06 -0.03 0.05 -0.04 1.68 1.73 1upqA1 LYS 73 HE2 0.07 -0.03 0.02 -0.04 2.99 3.01 1upqA1 LYS 73 HE3 0.10 0.13 0.06 -0.04 2.99 3.23 1upqA1 ARG 74 H 0.09 0.13 0.11 -0.55 8.46 8.25 1upqA1 ARG 74 HA -0.09 0.11 0.64 -0.75 4.34 4.24 1upqA1 ARG 74 HB2 -0.19 -0.03 0.12 -0.04 1.90 1.76 1upqA1 ARG 74 HB3 -0.12 0.02 0.12 -0.04 1.80 1.78 1upqA1 ARG 74 HG2 0.07 0.07 -0.11 -0.04 1.67 1.66 1upqA1 ARG 74 HG3 -0.74 -0.03 -0.11 -0.04 1.67 0.75 1upqA1 ARG 74 HD2 -0.41 -0.00 -0.01 -0.04 3.22 2.76 1upqA1 ARG 74 HD3 -1.15 -0.00 -0.04 -0.04 3.22 1.98 1upqA1 ARG 75 H 0.29 0.64 0.47 -0.55 8.46 9.31 1upqA1 ARG 75 HA 0.36 0.28 0.94 -0.75 4.34 5.16 1upqA1 ARG 75 HB2 -0.17 -0.03 -0.02 -0.04 1.90 1.63 1upqA1 ARG 75 HB3 -0.09 0.03 0.06 -0.04 1.80 1.76 1upqA1 ARG 75 HG2 0.01 0.08 -0.35 -0.04 1.67 1.36 1upqA1 ARG 75 HG3 -0.50 -0.03 -0.11 -0.04 1.67 0.99 1upqA1 ARG 75 HD2 0.18 0.04 -0.08 -0.04 3.22 3.32 1upqA1 ARG 75 HD3 0.13 0.14 -0.17 -0.04 3.22 3.28 1upqA1 TRP 76 H 0.30 0.57 0.11 -0.55 7.97 8.41 1upqA1 TRP 76 HA -0.18 0.14 0.75 -0.75 4.62 4.57 1upqA1 TRP 76 HB2 -0.74 -0.11 -0.28 -0.04 3.23 2.06 1upqA1 TRP 76 HB3 -0.09 -0.02 -0.08 -0.04 3.23 3.00 1upqA1 TRP 76 HD1 -0.08 -0.04 -0.31 -0.04 7.22 6.75 1upqA1 TRP 76 HE1 -0.14 0.06 -0.15 -0.04 10.20 9.93 1upqA1 TRP 76 HE3 -2.78 0.02 -0.18 -0.04 7.59 4.61 1upqA1 TRP 76 HZ2 -0.12 0.07 -0.09 -0.04 7.44 7.26 1upqA1 TRP 76 HZ3 -0.86 -0.01 -0.00 -0.04 7.13 6.21 1upqA1 TRP 76 HH2 -0.12 0.04 -0.03 -0.04 7.19 7.04 1upqA1 PHE 77 H -0.17 0.67 0.29 -0.55 8.34 8.57 1upqA1 PHE 77 HA 0.20 0.31 0.94 -0.75 4.62 5.32 1upqA1 PHE 77 HB2 -0.23 0.04 0.02 -0.04 3.15 2.94 1upqA1 PHE 77 HB3 0.05 0.01 -0.12 -0.04 3.06 2.96 1upqA1 PHE 77 HD2 -0.02 0.05 -0.17 -0.04 7.28 7.10 1upqA1 PHE 77 HE2 0.08 0.04 -0.19 -0.04 7.38 7.27 1upqA1 PHE 77 HZ -0.32 0.01 -0.17 -0.04 7.32 6.80 1upqA1 VAL 78 H 0.42 0.75 0.36 -0.55 8.24 9.23 1upqA1 VAL 78 HA 0.23 0.16 0.98 -0.75 4.13 4.76 1upqA1 VAL 78 HB 0.49 -0.05 0.06 -0.04 2.12 2.58 1upqA1 VAL 78 HG13 0.19 0.01 -0.20 -0.04 0.97 0.93 1upqA1 VAL 78 HG23 0.31 -0.01 -0.26 -0.04 0.95 0.96 1upqA1 LEU 79 H 0.18 0.64 0.31 -0.55 8.37 8.96 1upqA1 LEU 79 HA 0.26 0.32 1.05 -0.75 4.35 5.23 1upqA1 LEU 79 HB2 0.27 -0.05 0.01 -0.04 1.64 1.83 1upqA1 LEU 79 HB3 0.12 -0.15 0.16 -0.04 1.64 1.73 1upqA1 LEU 79 HG 0.19 -0.00 -0.16 -0.04 1.64 1.63 1upqA1 LEU 79 HD13 0.11 -0.00 -0.27 -0.04 0.93 0.73 1upqA1 LEU 79 HD23 0.17 0.02 -0.24 -0.04 0.89 0.80 1upqA1 SER 80 H 0.29 0.67 0.23 -0.55 8.46 9.10 1upqA1 SER 80 HA 0.08 0.16 0.91 -0.75 4.49 4.88 1upqA1 SER 80 HB2 0.13 -0.01 -0.19 -0.04 3.95 3.83 1upqA1 SER 80 HB3 0.34 -0.05 0.01 -0.04 3.93 4.19 1upqA1 GLY 81 H 0.02 0.24 0.15 -0.55 8.43 8.30 1upqA1 GLY 81 HA2 -0.04 0.05 0.36 -0.51 4.01 3.87 1upqA1 GLY 81 HA3 -0.01 -0.02 0.60 -0.51 4.01 4.08 1upqA1 HIS 82 H 0.00 0.10 0.21 -0.55 8.41 8.18 1upqA1 HIS 82 HA 0.02 0.25 0.88 -0.75 4.63 5.03 1upqA1 HIS 82 HB2 0.02 -0.08 0.16 -0.04 3.26 3.32 1upqA1 HIS 82 HB3 -0.00 0.13 0.28 -0.04 3.20 3.56 1upqA1 HIS 82 HD2 -0.02 0.05 -0.09 -0.04 6.97 6.87 1upqA1 HIS 82 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.66 1upqA1 CYS 83 H 0.10 0.50 -0.15 -0.55 8.50 8.40 1upqA1 CYS 83 HA -0.13 0.22 1.17 -0.75 4.58 5.10 1upqA1 CYS 83 HB2 0.01 0.07 0.10 -0.04 2.97 3.10 1upqA1 CYS 83 HB3 -0.74 0.03 -0.08 -0.04 2.97 2.14 1upqA1 LEU 84 H -0.28 0.60 0.35 -0.55 8.37 8.50 1upqA1 LEU 84 HA 0.09 0.24 0.99 -0.75 4.35 4.91 1upqA1 LEU 84 HB2 -0.01 0.01 -0.04 -0.04 1.64 1.56 1upqA1 LEU 84 HB3 -0.17 -0.05 0.11 -0.04 1.64 1.49 1upqA1 LEU 84 HG 0.38 0.02 -0.28 -0.04 1.64 1.71 1upqA1 LEU 84 HD13 0.37 0.02 -0.19 -0.04 0.93 1.09 1upqA1 LEU 84 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 1upqA1 PHE 85 H 0.31 0.76 0.39 -0.55 8.34 9.23 1upqA1 PHE 85 HA -0.06 0.27 1.05 -0.75 4.62 5.13 1upqA1 PHE 85 HB2 0.12 -0.05 0.07 -0.04 3.15 3.25 1upqA1 PHE 85 HB3 -0.29 -0.00 0.07 -0.04 3.06 2.80 1upqA1 PHE 85 HD2 0.01 0.10 -0.09 -0.04 7.28 7.25 1upqA1 PHE 85 HE2 0.02 0.04 -0.38 -0.04 7.38 7.03 1upqA1 PHE 85 HZ 0.02 0.08 -0.21 -0.04 7.32 7.17 1upqA1 TYR 86 H -0.29 0.60 0.35 -0.55 8.29 8.40 1upqA1 TYR 86 HA -0.17 0.35 0.73 -0.75 4.56 4.72 1upqA1 TYR 86 HB2 -0.98 -0.01 -0.05 -0.04 3.06 1.99 1upqA1 TYR 86 HB3 -1.23 0.00 -0.20 -0.04 2.98 1.51 1upqA1 TYR 86 HD2 -0.04 0.04 -0.31 -0.04 7.15 6.81 1upqA1 TYR 86 HE2 0.00 0.02 -0.17 -0.04 6.85 6.65 1upqA1 TYR 87 H 0.25 0.53 0.32 -0.55 8.29 8.84 1upqA1 TYR 87 HA 0.03 0.20 0.87 -0.75 4.56 4.91 1upqA1 TYR 87 HB2 0.17 0.08 0.02 -0.04 3.06 3.30 1upqA1 TYR 87 HB3 0.04 -0.09 0.09 -0.04 2.98 2.98 1upqA1 TYR 87 HD2 0.14 0.19 -0.48 -0.04 7.15 6.95 1upqA1 TYR 87 HE2 0.06 -0.02 -0.34 -0.04 6.85 6.51 1upqA1 LYS 88 H 0.20 0.28 0.22 -0.55 8.42 8.56 1upqA1 LYS 88 HA 0.21 0.13 0.57 -0.75 4.32 4.47 1upqA1 LYS 88 HB2 0.11 0.07 0.19 -0.04 1.87 2.21 1upqA1 LYS 88 HB3 0.11 -0.05 0.11 -0.04 1.79 1.92 1upqA1 LYS 88 HG2 0.09 -0.01 0.03 -0.04 1.46 1.53 1upqA1 LYS 88 HG3 0.15 -0.01 0.02 -0.04 1.46 1.59 1upqA1 LYS 88 HD2 0.14 0.03 0.11 -0.04 1.69 1.93 1upqA1 LYS 88 HD3 0.10 0.02 0.06 -0.04 1.68 1.81 1upqA1 LYS 88 HE2 0.08 -0.02 0.03 -0.04 2.99 3.04 1upqA1 LYS 88 HE3 0.10 0.01 0.05 -0.04 2.99 3.11 1upqA1 ASP 89 H 0.09 0.15 -0.02 -0.55 8.40 8.07 1upqA1 ASP 89 HA 0.06 0.21 0.58 -0.75 4.63 4.72 1upqA1 ASP 89 HB2 0.14 -0.08 0.15 -0.04 2.71 2.88 1upqA1 ASP 89 HB3 0.23 0.21 -0.22 -0.04 2.70 2.88 1upqA1 SER 90 H -0.54 0.21 0.10 -0.55 8.46 7.69 1upqA1 SER 90 HA -3.05 0.13 0.10 -0.75 4.49 0.91 1upqA1 SER 90 HB2 -1.91 0.07 0.08 -0.04 3.95 2.14 1upqA1 SER 90 HB3 -2.01 -0.01 0.06 -0.04 3.93 1.92 1upqA1 ARG 91 H -0.38 -0.01 -0.46 -0.55 8.46 7.06 1upqA1 ARG 91 HA -0.27 0.14 0.47 -0.75 4.34 3.92 1upqA1 ARG 91 HB2 -0.15 -0.06 -0.04 -0.04 1.90 1.62 1upqA1 ARG 91 HB3 -0.14 0.06 -0.00 -0.04 1.80 1.68 1upqA1 ARG 91 HG2 -0.13 0.06 -0.02 -0.04 1.67 1.53 1upqA1 ARG 91 HG3 -0.16 -0.12 -0.03 -0.04 1.67 1.32 1upqA1 ARG 91 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.08 1upqA1 ARG 91 HD3 -0.06 0.04 -0.02 -0.04 3.22 3.13 1upqA1 GLU 92 H -0.47 0.27 -0.25 -0.55 8.60 7.61 1upqA1 GLU 92 HA -1.38 0.01 0.15 -0.75 4.29 2.32 1upqA1 GLU 92 HB2 -0.34 0.20 -0.20 -0.04 2.09 1.70 1upqA1 GLU 92 HB3 -0.66 -0.03 0.07 -0.04 1.99 1.32 1upqA1 GLU 92 HG2 -0.30 -0.02 -0.15 -0.04 2.34 1.82 1upqA1 GLU 92 HG3 -0.41 0.08 -0.33 -0.04 2.34 1.64 1upqA1 GLU 93 H -0.12 0.02 -0.22 -0.55 8.60 7.75 1upqA1 GLU 93 HA 0.00 0.16 0.83 -0.75 4.29 4.53 1upqA1 GLU 93 HB2 -0.03 -0.09 0.03 -0.04 2.09 1.97 1upqA1 GLU 93 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.93 1upqA1 GLU 93 HG2 -0.05 0.04 -0.06 -0.04 2.34 2.22 1upqA1 GLU 93 HG3 -0.11 0.19 -0.46 -0.04 2.34 1.93 1upqA1 SER 94 H 0.13 0.16 0.02 -0.55 8.46 8.22 1upqA1 SER 94 HA 0.05 -0.01 0.38 -0.75 4.49 4.17 1upqA1 SER 94 HB2 0.02 0.07 0.02 -0.04 3.95 4.02 1upqA1 SER 94 HB3 0.04 -0.06 -0.15 -0.04 3.93 3.72 1upqA1 VAL 95 H -0.02 0.07 0.10 -0.55 8.24 7.84 1upqA1 VAL 95 HA -0.67 0.09 0.49 -0.75 4.13 3.28 1upqA1 VAL 95 HB -0.09 0.02 0.14 -0.04 2.12 2.15 1upqA1 VAL 95 HG13 -0.11 0.02 -0.11 -0.04 0.97 0.73 1upqA1 VAL 95 HG23 -0.21 -0.02 0.03 -0.04 0.95 0.70 1upqA1 LEU 96 H -0.47 0.67 0.52 -0.55 8.37 8.54 1upqA1 LEU 96 HA -0.16 0.15 0.84 -0.75 4.35 4.42 1upqA1 LEU 96 HB2 -0.37 0.01 -0.04 -0.04 1.64 1.20 1upqA1 LEU 96 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.48 1upqA1 LEU 96 HG -0.01 0.02 0.09 -0.04 1.64 1.71 1upqA1 LEU 96 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1upqA1 LEU 96 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1upqA1 GLY 97 H -0.76 0.29 0.25 -0.55 8.43 7.66 1upqA1 GLY 97 HA2 -0.22 0.14 0.44 -0.51 4.01 3.86 1upqA1 GLY 97 HA3 -0.59 0.02 0.32 -0.51 4.01 3.24 1upqA1 SER 98 H -0.01 0.31 0.20 -0.55 8.46 8.42 1upqA1 SER 98 HA -0.16 0.28 0.82 -0.75 4.49 4.68 1upqA1 SER 98 HB2 -0.38 -0.01 0.01 -0.04 3.95 3.52 1upqA1 SER 98 HB3 -0.03 0.01 -0.14 -0.04 3.93 3.73 1upqA1 VAL 99 H -0.32 0.64 0.33 -0.55 8.24 8.33 1upqA1 VAL 99 HA -0.17 0.16 0.90 -0.75 4.13 4.26 1upqA1 VAL 99 HB -0.45 -0.09 -0.03 -0.04 2.12 1.51 1upqA1 VAL 99 HG13 -0.80 0.04 -0.18 -0.04 0.97 -0.01 1upqA1 VAL 99 HG23 -0.79 0.03 -0.25 -0.04 0.95 -0.10 1upqA1 LEU 100 H -0.06 0.18 0.10 -0.55 8.37 8.04 1upqA1 LEU 100 HA -0.07 0.13 0.85 -0.75 4.35 4.50 1upqA1 LEU 100 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1upqA1 LEU 100 HB3 0.03 -0.01 0.22 -0.04 1.64 1.84 1upqA1 LEU 100 HG 0.02 0.02 -0.06 -0.04 1.64 1.58 1upqA1 LEU 100 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 1upqA1 LEU 100 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 1upqA1 LEU 101 H -0.05 0.60 0.33 -0.55 8.37 8.71 1upqA1 LEU 101 HA -0.07 -0.01 0.26 -0.75 4.35 3.78 1upqA1 LEU 101 HB2 -0.01 0.22 -0.08 -0.04 1.64 1.73 1upqA1 LEU 101 HB3 -0.03 0.01 -0.18 -0.04 1.64 1.40 1upqA1 LEU 101 HG -0.16 -0.01 -0.08 -0.04 1.64 1.36 1upqA1 LEU 101 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.61 1upqA1 LEU 101 HD23 -0.27 -0.02 -0.15 -0.04 0.89 0.41 1upqA1 PRO 102 HA -0.08 0.23 0.52 -0.51 4.44 4.60 1upqA1 PRO 102 HB2 -0.04 -0.08 0.01 -0.04 2.28 2.13 1upqA1 PRO 102 HB3 -0.09 0.04 0.09 -0.04 2.02 2.02 1upqA1 PRO 102 HG2 -0.00 -0.09 0.08 -0.04 2.03 1.97 1upqA1 PRO 102 HG3 -0.17 0.22 0.15 -0.04 2.03 2.18 1upqA1 PRO 102 HD2 0.01 -0.05 -0.10 -0.04 3.68 3.50 1upqA1 PRO 102 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 1upqA1 SER 103 H -0.00 0.11 -0.33 -0.55 8.46 7.69 1upqA1 SER 103 HA -0.20 0.18 0.75 -0.75 4.49 4.46 1upqA1 SER 103 HB2 -0.31 0.00 -0.01 -0.04 3.95 3.59 1upqA1 SER 103 HB3 -0.80 0.00 0.12 -0.04 3.93 3.21 1upqA1 TYR 104 H 0.13 0.52 -0.17 -0.55 8.29 8.22 1upqA1 TYR 104 HA -0.03 0.11 0.45 -0.75 4.56 4.34 1upqA1 TYR 104 HB2 -0.06 0.14 0.06 -0.04 3.06 3.16 1upqA1 TYR 104 HB3 -0.01 -0.07 -0.16 -0.04 2.98 2.70 1upqA1 TYR 104 HD2 -0.03 -0.02 -0.27 -0.04 7.15 6.78 1upqA1 TYR 104 HE2 0.01 0.06 -0.11 -0.04 6.85 6.77 1upqA1 ASN 105 H 0.11 0.62 0.38 -0.55 8.53 9.09 1upqA1 ASN 105 HA 0.07 0.20 0.86 -0.75 4.76 5.13 1upqA1 ASN 105 HB2 0.07 -0.00 0.17 -0.04 2.88 3.08 1upqA1 ASN 105 HB3 0.06 -0.04 -0.01 -0.04 2.79 2.76 1upqA1 ASN 105 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 1upqA1 ASN 105 HD22 0.03 -0.04 0.05 -0.04 7.74 7.74 1upqA1 ILE 106 H 0.07 0.24 0.10 -0.55 8.25 8.12 1upqA1 ILE 106 HA 0.14 0.36 1.20 -0.75 4.18 5.13 1upqA1 ILE 106 HB 0.08 0.01 -0.02 -0.04 1.89 1.92 1upqA1 ILE 106 HG12 0.10 -0.05 -0.19 -0.04 1.49 1.31 1upqA1 ILE 106 HG13 0.13 0.00 -0.43 -0.04 1.21 0.87 1upqA1 ILE 106 HG23 0.21 -0.02 -0.28 -0.04 0.93 0.80 1upqA1 ILE 106 HD13 0.06 0.02 -0.27 -0.04 0.88 0.66 1upqA1 ARG 107 H 0.15 0.56 0.31 -0.55 8.46 8.93 1upqA1 ARG 107 HA 0.07 0.20 0.98 -0.75 4.34 4.84 1upqA1 ARG 107 HB2 0.08 -0.03 0.01 -0.04 1.90 1.92 1upqA1 ARG 107 HB3 0.06 0.07 0.05 -0.04 1.80 1.94 1upqA1 ARG 107 HG2 0.05 0.06 -0.15 -0.04 1.67 1.58 1upqA1 ARG 107 HG3 0.07 -0.09 -0.59 -0.04 1.67 1.02 1upqA1 ARG 107 HD2 0.05 -0.01 -0.09 -0.04 3.22 3.13 1upqA1 ARG 107 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.16 1upqA1 PRO 108 HA 0.20 0.11 0.77 -0.51 4.44 5.01 1upqA1 PRO 108 HB2 0.08 -0.10 0.07 -0.04 2.28 2.29 1upqA1 PRO 108 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1upqA1 PRO 108 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 1upqA1 PRO 108 HG3 0.03 0.03 0.07 -0.04 2.03 2.13 1upqA1 PRO 108 HD2 0.05 0.14 0.26 -0.04 3.68 4.08 1upqA1 PRO 108 HD3 0.04 0.16 0.15 -0.04 3.65 3.96 1upqA1 ASP 109 H 0.14 0.56 0.33 -0.55 8.40 8.89 1upqA1 ASP 109 HA 0.07 0.16 0.51 -0.75 4.63 4.61 1upqA1 ASP 109 HB2 0.09 -0.03 0.01 -0.04 2.71 2.74 1upqA1 ASP 109 HB3 0.06 -0.01 0.04 -0.04 2.70 2.76 1upqA1 GLY 110 H 0.08 -0.07 -0.07 -0.55 8.43 7.83 1upqA1 GLY 110 HA2 0.05 -0.03 0.24 -0.51 4.01 3.75 1upqA1 GLY 110 HA3 0.04 0.20 0.32 -0.51 4.01 4.06 1upqA1 PRO 111 HA 0.00 -0.06 0.40 -0.51 4.44 4.28 1upqA1 PRO 111 HB2 0.01 0.08 -0.03 -0.04 2.28 2.29 1upqA1 PRO 111 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 1upqA1 PRO 111 HG2 0.02 0.07 0.08 -0.04 2.03 2.15 1upqA1 PRO 111 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1upqA1 PRO 111 HD2 0.02 0.19 0.18 -0.04 3.68 4.03 1upqA1 PRO 111 HD3 0.03 0.09 0.21 -0.04 3.65 3.93 1upqA1 GLY 112 H -0.03 0.06 0.18 -0.55 8.43 8.09 1upqA1 GLY 112 HA2 -0.03 0.00 0.25 -0.51 4.01 3.73 1upqA1 GLY 112 HA3 -0.01 0.20 0.30 -0.51 4.01 3.99 1upqA1 ALA 113 H -0.06 0.00 -0.11 -0.55 8.40 7.69 1upqA1 ALA 113 HA -0.07 0.08 0.24 -0.75 4.34 3.84 1upqA1 ALA 113 HB3 -0.10 -0.00 -0.21 -0.04 1.41 1.06 1upqA1 PRO 114 HA 0.01 0.13 0.21 -0.51 4.44 4.27 1upqA1 PRO 114 HB2 0.03 0.01 -0.08 -0.04 2.28 2.20 1upqA1 PRO 114 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1upqA1 PRO 114 HG2 0.04 -0.07 -0.04 -0.04 2.03 1.92 1upqA1 PRO 114 HG3 0.03 0.25 -0.05 -0.04 2.03 2.21 1upqA1 PRO 114 HD2 0.01 -0.01 -0.04 -0.04 3.68 3.60 1upqA1 PRO 114 HD3 0.00 0.29 -0.29 -0.04 3.65 3.60 1upqA1 ARG 115 H 0.05 0.08 -0.33 -0.55 8.46 7.70 1upqA1 ARG 115 HA 0.10 0.21 0.66 -0.75 4.34 4.55 1upqA1 ARG 115 HB2 0.20 -0.03 -0.04 -0.04 1.90 1.99 1upqA1 ARG 115 HB3 0.39 0.02 0.08 -0.04 1.80 2.25 1upqA1 ARG 115 HG2 0.08 0.06 -0.10 -0.04 1.67 1.68 1upqA1 ARG 115 HG3 0.10 -0.02 -0.09 -0.04 1.67 1.61 1upqA1 ARG 115 HD2 0.26 -0.03 -0.10 -0.04 3.22 3.32 1upqA1 ARG 115 HD3 0.10 0.01 -0.06 -0.04 3.22 3.24 1upqA1 GLY 116 H 0.01 0.58 -0.41 -0.55 8.43 8.07 1upqA1 GLY 116 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1upqA1 GLY 116 HA3 0.05 0.13 0.49 -0.51 4.01 4.17 1upqA1 ARG 117 H -0.08 0.11 -0.47 -0.55 8.46 7.46 1upqA1 ARG 117 HA -0.22 0.16 0.50 -0.75 4.34 4.02 1upqA1 ARG 117 HB2 -0.44 0.14 -0.14 -0.04 1.90 1.42 1upqA1 ARG 117 HB3 -0.43 -0.01 0.09 -0.04 1.80 1.41 1upqA1 ARG 117 HG2 -0.65 0.08 -0.33 -0.04 1.67 0.73 1upqA1 ARG 117 HG3 -0.59 0.00 -0.25 -0.04 1.67 0.78 1upqA1 ARG 117 HD2 -3.28 -0.01 -0.16 -0.04 3.22 -0.27 1upqA1 ARG 117 HD3 -1.90 -0.01 -0.17 -0.04 3.22 1.10 1upqA1 ARG 118 H -0.29 0.14 0.07 -0.55 8.46 7.83 1upqA1 ARG 118 HA -0.33 0.03 0.61 -0.75 4.34 3.89 1upqA1 ARG 118 HB2 -0.75 0.07 0.04 -0.04 1.90 1.22 1upqA1 ARG 118 HB3 -1.73 -0.05 0.05 -0.04 1.80 0.03 1upqA1 ARG 118 HG2 -0.38 -0.04 0.01 -0.04 1.67 1.21 1upqA1 ARG 118 HG3 -0.30 0.03 -0.03 -0.04 1.67 1.33 1upqA1 ARG 118 HD2 -0.20 0.04 -0.01 -0.04 3.22 3.01 1upqA1 ARG 118 HD3 -0.36 0.03 0.01 -0.04 3.22 2.86 1upqA1 PHE 119 H -0.25 0.09 0.14 -0.55 8.34 7.76 1upqA1 PHE 119 HA 0.06 0.01 0.31 -0.75 4.62 4.24 1upqA1 PHE 119 HB2 0.03 0.37 -0.15 -0.04 3.15 3.35 1upqA1 PHE 119 HB3 0.07 -0.07 0.01 -0.04 3.06 3.02 1upqA1 PHE 119 HD2 0.01 0.18 -0.25 -0.04 7.28 7.17 1upqA1 PHE 119 HE2 0.00 0.10 -0.03 -0.04 7.38 7.41 1upqA1 PHE 119 HZ 0.00 0.03 0.00 -0.04 7.32 7.32 1upqA1 THR 120 H 0.10 0.03 -0.06 -0.55 8.28 7.80 1upqA1 THR 120 HA 0.15 0.33 1.15 -0.75 4.39 5.27 1upqA1 THR 120 HB 0.15 0.11 0.08 -0.04 4.32 4.62 1upqA1 THR 120 HG23 -0.02 0.00 -0.28 -0.04 1.22 0.88 1upqA1 PHE 121 H -0.12 0.72 0.42 -0.55 8.34 8.80 1upqA1 PHE 121 HA 0.06 0.07 0.76 -0.75 4.62 4.75 1upqA1 PHE 121 HB2 0.04 0.09 -0.14 -0.04 3.15 3.10 1upqA1 PHE 121 HB3 0.05 -0.05 -0.14 -0.04 3.06 2.87 1upqA1 PHE 121 HD2 0.02 0.02 -0.33 -0.04 7.28 6.94 1upqA1 PHE 121 HE2 -0.13 -0.02 -0.24 -0.04 7.38 6.95 1upqA1 PHE 121 HZ -0.56 -0.00 -0.22 -0.04 7.32 6.50 1upqA1 THR 122 H 0.20 0.67 0.29 -0.55 8.28 8.89 1upqA1 THR 122 HA -0.00 0.28 1.09 -0.75 4.39 5.00 1upqA1 THR 122 HB 0.08 0.01 0.10 -0.04 4.32 4.48 1upqA1 THR 122 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.04 1upqA1 ALA 123 H 0.08 0.74 0.35 -0.55 8.40 9.03 1upqA1 ALA 123 HA 0.18 0.34 1.07 -0.75 4.34 5.17 1upqA1 ALA 123 HB3 0.05 -0.02 0.03 -0.04 1.41 1.43 1upqA1 GLU 124 H 0.22 0.71 0.33 -0.55 8.60 9.31 1upqA1 GLU 124 HA 0.19 0.16 0.90 -0.75 4.29 4.78 1upqA1 GLU 124 HB2 0.03 -0.03 -0.05 -0.04 2.09 2.00 1upqA1 GLU 124 HB3 0.08 -0.02 -0.24 -0.04 1.99 1.77 1upqA1 GLU 124 HG2 0.05 -0.03 -0.11 -0.04 2.34 2.21 1upqA1 GLU 124 HG3 0.08 0.14 0.04 -0.04 2.34 2.57 1upqA1 HIS 125 H -0.12 0.30 0.00 -0.55 8.41 8.05 1upqA1 HIS 125 HA -0.18 0.11 0.33 -0.75 4.63 4.15 1upqA1 HIS 125 HB2 -0.69 0.08 -0.05 -0.04 3.26 2.56 1upqA1 HIS 125 HB3 -0.65 -0.09 -0.04 -0.04 3.20 2.38 1upqA1 HIS 125 HD2 -0.15 -0.07 -0.10 -0.04 6.97 6.60 1upqA1 HIS 125 HE1 -0.06 -0.08 0.07 -0.04 7.75 7.64 1upqA1 PRO 126 HA -0.13 -0.01 0.42 -0.51 4.44 4.21 1upqA1 PRO 126 HB2 -0.25 0.04 0.09 -0.04 2.28 2.12 1upqA1 PRO 126 HB3 -0.13 0.01 0.10 -0.04 2.02 1.96 1upqA1 PRO 126 HG2 -0.19 0.05 0.08 -0.04 2.03 1.93 1upqA1 PRO 126 HG3 -0.13 0.02 0.07 -0.04 2.03 1.95 1upqA1 PRO 126 HD2 -0.77 0.17 0.18 -0.04 3.68 3.21 1upqA1 PRO 126 HD3 -0.20 0.13 0.12 -0.04 3.65 3.66 1upqA1 GLY 127 H -0.07 0.11 0.20 -0.55 8.43 8.12 1upqA1 GLY 127 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.79 1upqA1 GLY 127 HA3 -0.05 0.10 0.51 -0.51 4.01 4.06 1upqA1 MET 128 H -0.06 0.57 -0.26 -0.55 8.47 8.18 1upqA1 MET 128 HA 0.06 0.13 0.91 -0.75 4.52 4.86 1upqA1 MET 128 HB2 -0.13 0.00 -0.03 -0.04 2.15 1.94 1upqA1 MET 128 HB3 0.13 0.00 0.06 -0.04 2.03 2.18 1upqA1 MET 128 HG2 0.06 0.00 -0.17 -0.04 2.63 2.48 1upqA1 MET 128 HG3 0.06 0.10 -0.27 -0.04 2.56 2.42 1upqA1 MET 128 HE3 0.12 -0.02 0.02 -0.04 2.10 2.18 1upqA1 ARG 129 H 0.17 0.10 0.12 -0.55 8.46 8.30 1upqA1 ARG 129 HA 0.11 0.00 0.35 -0.75 4.34 4.04 1upqA1 ARG 129 HB2 0.21 0.09 -0.08 -0.04 1.90 2.09 1upqA1 ARG 129 HB3 0.12 -0.01 0.09 -0.04 1.80 1.96 1upqA1 ARG 129 HG2 0.17 -0.01 0.12 -0.04 1.67 1.92 1upqA1 ARG 129 HG3 0.31 -0.03 0.11 -0.04 1.67 2.03 1upqA1 ARG 129 HD2 0.28 0.07 0.03 -0.04 3.22 3.56 1upqA1 ARG 129 HD3 0.66 0.01 -0.09 -0.04 3.22 3.75 1upqA1 THR 130 H 0.10 0.06 0.20 -0.55 8.28 8.09 1upqA1 THR 130 HA 0.26 0.23 0.79 -0.75 4.39 4.92 1upqA1 THR 130 HB 0.03 -0.06 0.10 -0.04 4.32 4.36 1upqA1 THR 130 HG23 0.06 -0.00 -0.22 -0.04 1.22 1.01 1upqA1 TYR 131 H 0.30 0.73 0.32 -0.55 8.29 9.09 1upqA1 TYR 131 HA -0.05 0.16 0.90 -0.75 4.56 4.83 1upqA1 TYR 131 HB2 -0.07 0.01 0.14 -0.04 3.06 3.11 1upqA1 TYR 131 HB3 -0.15 -0.04 -0.09 -0.04 2.98 2.66 1upqA1 TYR 131 HD2 0.03 -0.00 -0.41 -0.04 7.15 6.72 1upqA1 TYR 131 HE2 0.25 -0.02 -0.21 -0.04 6.85 6.83 1upqA1 VAL 132 H -0.15 0.27 0.10 -0.55 8.24 7.91 1upqA1 VAL 132 HA -0.10 0.21 1.00 -0.75 4.13 4.49 1upqA1 VAL 132 HB -0.27 -0.02 0.18 -0.04 2.12 1.97 1upqA1 VAL 132 HG13 -0.09 0.00 -0.10 -0.04 0.97 0.73 1upqA1 VAL 132 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.69 1upqA1 LEU 133 H -0.30 0.67 0.37 -0.55 8.37 8.57 1upqA1 LEU 133 HA -0.07 0.37 1.00 -0.75 4.35 4.90 1upqA1 LEU 133 HB2 -1.63 -0.01 -0.07 -0.04 1.64 -0.10 1upqA1 LEU 133 HB3 -0.79 -0.02 -0.11 -0.04 1.64 0.68 1upqA1 LEU 133 HG -0.31 -0.10 -0.61 -0.04 1.64 0.59 1upqA1 LEU 133 HD13 -0.49 -0.00 -0.22 -0.04 0.93 0.18 1upqA1 LEU 133 HD23 -0.39 0.03 -0.22 -0.04 0.89 0.27 1upqA1 ALA 134 H -0.01 0.53 0.30 -0.55 8.40 8.68 1upqA1 ALA 134 HA 0.03 0.23 0.99 -0.75 4.34 4.84 1upqA1 ALA 134 HB3 -0.32 0.01 -0.06 -0.04 1.41 0.99 1upqA1 ALA 135 H 0.25 0.62 0.25 -0.55 8.40 8.97 1upqA1 ALA 135 HA 0.14 0.15 0.75 -0.75 4.34 4.63 1upqA1 ALA 135 HB3 0.18 -0.03 0.01 -0.04 1.41 1.53 1upqA1 ASP 136 H 0.14 0.10 0.17 -0.55 8.40 8.27 1upqA1 ASP 136 HA 0.16 0.21 0.54 -0.75 4.63 4.78 1upqA1 ASP 136 HB2 0.13 -0.05 0.12 -0.04 2.71 2.87 1upqA1 ASP 136 HB3 0.11 0.01 0.04 -0.04 2.70 2.81 1upqA1 THR 137 H -0.05 0.05 0.06 -0.55 8.28 7.79 1upqA1 THR 137 HA -0.38 0.32 0.76 -0.75 4.39 4.34 1upqA1 THR 137 HB -0.16 -0.04 0.19 -0.04 4.32 4.27 1upqA1 THR 137 HG23 0.01 0.05 -0.16 -0.04 1.22 1.09 1upqA1 LEU 138 H -0.62 0.24 0.15 -0.55 8.37 7.59 1upqA1 LEU 138 HA -0.57 0.12 0.47 -0.75 4.35 3.61 1upqA1 LEU 138 HB2 -0.26 0.04 0.16 -0.04 1.64 1.54 1upqA1 LEU 138 HB3 -0.15 0.01 0.10 -0.04 1.64 1.56 1upqA1 LEU 138 HG -0.07 0.01 -0.04 -0.04 1.64 1.51 1upqA1 LEU 138 HD13 0.09 0.01 0.04 -0.04 0.93 1.02 1upqA1 LEU 138 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 1upqA1 GLU 139 H -0.15 0.11 -0.05 -0.55 8.60 7.95 1upqA1 GLU 139 HA -0.07 0.13 0.43 -0.75 4.29 4.02 1upqA1 GLU 139 HB2 -0.05 0.07 0.09 -0.04 2.09 2.15 1upqA1 GLU 139 HB3 -0.06 -0.06 0.09 -0.04 1.99 1.92 1upqA1 GLU 139 HG2 -0.03 0.05 -0.04 -0.04 2.34 2.27 1upqA1 GLU 139 HG3 -0.04 0.02 -0.40 -0.04 2.34 1.88 1upqA1 ASP 140 H -0.07 -0.01 -0.27 -0.55 8.40 7.51 1upqA1 ASP 140 HA 0.05 0.12 0.50 -0.75 4.63 4.55 1upqA1 ASP 140 HB2 0.04 -0.01 0.12 -0.04 2.71 2.81 1upqA1 ASP 140 HB3 -0.01 0.16 0.17 -0.04 2.70 2.98 1upqA1 LEU 141 H -0.10 0.48 -0.09 -0.55 8.37 8.11 1upqA1 LEU 141 HA -0.01 0.04 0.41 -0.75 4.35 4.03 1upqA1 LEU 141 HB2 -0.02 0.02 0.10 -0.04 1.64 1.70 1upqA1 LEU 141 HB3 -0.10 0.13 0.18 -0.04 1.64 1.81 1upqA1 LEU 141 HG -0.07 0.01 -0.20 -0.04 1.64 1.34 1upqA1 LEU 141 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.71 1upqA1 LEU 141 HD23 0.16 -0.03 -0.03 -0.04 0.89 0.95 1upqA1 ARG 142 H -0.07 0.49 -0.17 -0.55 8.46 8.16 1upqA1 ARG 142 HA -0.06 0.02 0.33 -0.75 4.34 3.87 1upqA1 ARG 142 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.90 1upqA1 ARG 142 HB3 -0.06 0.11 0.17 -0.04 1.80 1.97 1upqA1 ARG 142 HG2 -0.05 -0.00 -0.19 -0.04 1.67 1.38 1upqA1 ARG 142 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.58 1upqA1 ARG 142 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1upqA1 ARG 142 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1upqA1 GLY 143 H -0.07 0.45 -0.11 -0.55 8.43 8.16 1upqA1 GLY 143 HA2 -0.12 0.03 0.42 -0.51 4.01 3.83 1upqA1 GLY 143 HA3 -0.18 0.05 0.33 -0.51 4.01 3.69 1upqA1 TRP 144 H 0.05 0.51 -0.18 -0.55 7.97 7.80 1upqA1 TRP 144 HA -0.09 0.02 0.39 -0.75 4.62 4.18 1upqA1 TRP 144 HB2 -0.27 0.10 0.07 -0.04 3.23 3.09 1upqA1 TRP 144 HB3 -0.27 -0.02 -0.15 -0.04 3.23 2.75 1upqA1 TRP 144 HD1 -0.03 0.04 -0.09 -0.04 7.22 7.10 1upqA1 TRP 144 HE1 -0.05 -0.00 -0.22 -0.04 10.20 9.89 1upqA1 TRP 144 HE3 -0.01 -0.02 -0.11 -0.04 7.59 7.40 1upqA1 TRP 144 HZ2 -0.15 -0.00 -0.36 -0.04 7.44 6.90 1upqA1 TRP 144 HZ3 0.04 0.01 -0.22 -0.04 7.13 6.92 1upqA1 TRP 144 HH2 0.06 -0.02 -0.48 -0.04 7.19 6.71 1upqA1 LEU 145 H -0.11 0.66 -0.09 -0.55 8.37 8.29 1upqA1 LEU 145 HA -0.12 0.01 0.32 -0.75 4.35 3.81 1upqA1 LEU 145 HB2 -0.10 0.07 0.08 -0.04 1.64 1.66 1upqA1 LEU 145 HB3 -0.08 -0.00 -0.03 -0.04 1.64 1.49 1upqA1 LEU 145 HG -0.39 0.11 -0.01 -0.04 1.64 1.30 1upqA1 LEU 145 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.71 1upqA1 LEU 145 HD23 -0.24 -0.00 -0.20 -0.04 0.89 0.40 1upqA1 ARG 146 H -0.07 0.51 -0.26 -0.55 8.46 8.10 1upqA1 ARG 146 HA -0.04 0.02 0.42 -0.75 4.34 3.98 1upqA1 ARG 146 HB2 -0.06 -0.02 0.10 -0.04 1.90 1.88 1upqA1 ARG 146 HB3 -0.08 0.14 0.18 -0.04 1.80 2.00 1upqA1 ARG 146 HG2 -0.07 0.02 -0.26 -0.04 1.67 1.32 1upqA1 ARG 146 HG3 -0.05 -0.04 0.01 -0.04 1.67 1.55 1upqA1 ARG 146 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.09 1upqA1 ARG 146 HD3 -0.07 0.01 -0.00 -0.04 3.22 3.12 1upqA1 ALA 147 H -0.08 0.53 -0.12 -0.55 8.40 8.18 1upqA1 ALA 147 HA -0.11 0.02 0.32 -0.75 4.34 3.82 1upqA1 ALA 147 HB3 -0.14 0.01 0.03 -0.04 1.41 1.28 1upqA1 LEU 148 H 0.05 0.67 -0.15 -0.55 8.37 8.39 1upqA1 LEU 148 HA 0.06 0.02 0.27 -0.75 4.35 3.95 1upqA1 LEU 148 HB2 0.07 0.06 0.00 -0.04 1.64 1.74 1upqA1 LEU 148 HB3 0.09 -0.03 -0.10 -0.04 1.64 1.56 1upqA1 LEU 148 HG 0.36 0.04 -0.05 -0.04 1.64 1.95 1upqA1 LEU 148 HD13 0.26 -0.03 -0.23 -0.04 0.93 0.88 1upqA1 LEU 148 HD23 0.16 -0.01 -0.15 -0.04 0.89 0.85 1upqA1 GLY 149 H -0.01 0.47 -0.35 -0.55 8.43 8.00 1upqA1 GLY 149 HA2 0.00 0.03 0.43 -0.51 4.01 3.96 1upqA1 GLY 149 HA3 -0.01 0.06 0.30 -0.51 4.01 3.84 1upqA1 ARG 150 H -0.05 0.46 -0.17 -0.55 8.46 8.15 1upqA1 ARG 150 HA -0.05 -0.01 0.40 -0.75 4.34 3.93 1upqA1 ARG 150 HB2 -0.12 0.11 0.14 -0.04 1.90 1.99 1upqA1 ARG 150 HB3 -0.08 -0.05 0.01 -0.04 1.80 1.64 1upqA1 ARG 150 HG2 -0.04 -0.07 0.02 -0.04 1.67 1.54 1upqA1 ARG 150 HG3 -0.06 0.20 0.07 -0.04 1.67 1.84 1upqA1 ARG 150 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 1upqA1 ARG 150 HD3 -0.08 -0.02 -0.01 -0.04 3.22 3.08 1upqA1 ALA 151 H -0.04 0.44 -0.24 -0.55 8.40 8.01 1upqA1 ALA 151 HA 0.06 0.01 0.37 -0.75 4.34 4.04 1upqA1 ALA 151 HB3 0.04 -0.02 -0.00 -0.04 1.41 1.39 1upqA1 SER 152 H -0.03 0.30 -0.45 -0.55 8.46 7.74 1upqA1 SER 152 HA -0.06 0.06 0.43 -0.75 4.49 4.17 1upqA1 SER 152 HB2 0.02 0.28 0.17 -0.04 3.95 4.37 1upqA1 SER 152 HB3 0.02 -0.14 -0.02 -0.04 3.93 3.75 1upqA1 ARG 153 H -0.08 0.22 -0.53 -0.55 8.46 7.52 1upqA1 ARG 153 HA -0.06 0.25 0.86 -0.75 4.34 4.64