============================================================================= 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. TRP 11 1.040 -2.637 2.338 20.485 -99.200 -91.000 TRP6 11 1.020 -0.618 2.526 19.268 -99.200 -91.000 TRP 15 1.040 -1.534 10.048 27.228 -99.200 -91.000 TRP6 15 1.020 -2.090 12.331 27.047 -99.200 -91.000 PHE 18 1.000 -6.048 15.522 33.325 -99.200 -91.000 TYR 25 0.840 -9.595 10.951 29.010 -99.200 -91.000 TYR 37 0.840 -5.231 10.550 9.453 -99.200 -91.000 TYR 53 0.840 -6.332 14.894 26.228 -99.200 -91.000 PHE 55 1.000 -12.559 24.120 25.213 -99.200 -91.000 PHE 57 1.000 -10.199 16.252 30.710 -99.200 -91.000 PHE 63 1.000 5.846 19.906 24.053 -99.200 -91.000 HIS 65 0.900 1.652 11.857 30.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u84A1 GLY 3 HA2 -0.01 0.02 0.17 -0.51 4.01 3.68 1u84A1 GLY 3 HA3 -0.01 -0.11 0.24 -0.51 4.01 3.62 1u84A1 GLN 4 H -0.01 0.13 0.12 -0.55 8.47 8.16 1u84A1 GLN 4 HA -0.01 0.27 0.93 -0.75 4.36 4.79 1u84A1 GLN 4 HB2 -0.01 0.02 0.07 -0.04 2.15 2.18 1u84A1 GLN 4 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.09 1u84A1 GLN 4 HG2 -0.02 -0.00 -0.11 -0.04 2.40 2.23 1u84A1 GLN 4 HG3 -0.01 0.02 0.00 -0.04 2.39 2.36 1u84A1 GLN 4 HE21 -0.06 0.02 0.01 -0.04 6.97 6.90 1u84A1 GLN 4 HE22 -0.03 -0.01 -0.23 -0.04 7.69 7.37 1u84A1 GLN 5 H -0.02 0.14 -0.02 -0.55 8.47 8.03 1u84A1 GLN 5 HA -0.03 0.07 0.40 -0.75 4.36 4.05 1u84A1 GLN 5 HB2 -0.03 0.06 0.01 -0.04 2.15 2.15 1u84A1 GLN 5 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1u84A1 GLN 5 HG2 -0.02 -0.19 0.06 -0.04 2.40 2.20 1u84A1 GLN 5 HG3 -0.03 0.10 -0.02 -0.04 2.39 2.39 1u84A1 GLN 5 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 1u84A1 GLN 5 HE22 -0.02 0.04 0.02 -0.04 7.69 7.68 1u84A1 LEU 6 H -0.04 0.19 -0.17 -0.55 8.37 7.80 1u84A1 LEU 6 HA -0.13 0.08 0.40 -0.75 4.35 3.95 1u84A1 LEU 6 HB2 -0.05 0.07 0.05 -0.04 1.64 1.67 1u84A1 LEU 6 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1u84A1 LEU 6 HG -0.10 -0.05 -0.28 -0.04 1.64 1.17 1u84A1 LEU 6 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 1u84A1 LEU 6 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 1u84A1 ASN 7 H -0.01 0.12 -0.32 -0.55 8.53 7.78 1u84A1 ASN 7 HA -0.02 0.05 0.39 -0.75 4.76 4.43 1u84A1 ASN 7 HB2 0.00 0.07 0.13 -0.04 2.88 3.04 1u84A1 ASN 7 HB3 0.03 -0.01 0.01 -0.04 2.79 2.77 1u84A1 ASN 7 HD21 -0.05 0.06 0.02 -0.04 7.03 7.02 1u84A1 ASN 7 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 1u84A1 ARG 8 H -0.04 0.60 -0.14 -0.55 8.46 8.32 1u84A1 ARG 8 HA -0.02 0.00 0.40 -0.75 4.34 3.97 1u84A1 ARG 8 HB2 -0.03 0.09 0.13 -0.04 1.90 2.05 1u84A1 ARG 8 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1u84A1 ARG 8 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.61 1u84A1 ARG 8 HG3 -0.01 0.12 0.02 -0.04 1.67 1.76 1u84A1 ARG 8 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1u84A1 ARG 8 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1u84A1 LEU 9 H -0.14 0.49 -0.20 -0.55 8.37 7.98 1u84A1 LEU 9 HA -0.18 -0.01 0.44 -0.75 4.35 3.86 1u84A1 LEU 9 HB2 -0.20 0.06 0.13 -0.04 1.64 1.59 1u84A1 LEU 9 HB3 -0.42 0.10 0.14 -0.04 1.64 1.43 1u84A1 LEU 9 HG -1.15 -0.02 -0.09 -0.04 1.64 0.33 1u84A1 LEU 9 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 1u84A1 LEU 9 HD23 -0.20 0.00 -0.02 -0.04 0.89 0.63 1u84A1 LEU 10 H -0.29 0.66 -0.01 -0.55 8.37 8.18 1u84A1 LEU 10 HA -0.41 0.00 0.44 -0.75 4.35 3.63 1u84A1 LEU 10 HB2 -0.11 0.09 0.14 -0.04 1.64 1.72 1u84A1 LEU 10 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.41 1u84A1 LEU 10 HG -0.32 0.07 0.02 -0.04 1.64 1.37 1u84A1 LEU 10 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.61 1u84A1 LEU 10 HD23 -0.25 -0.01 0.02 -0.04 0.89 0.61 1u84A1 LEU 11 H -0.06 0.71 -0.12 -0.55 8.37 8.36 1u84A1 LEU 11 HA 0.05 -0.02 0.44 -0.75 4.35 4.07 1u84A1 LEU 11 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 1u84A1 LEU 11 HB3 0.06 -0.08 -0.03 -0.04 1.64 1.55 1u84A1 LEU 11 HG 0.02 0.12 0.03 -0.04 1.64 1.76 1u84A1 LEU 11 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 1u84A1 LEU 11 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 1u84A1 GLU 12 H 0.01 0.67 -0.11 -0.55 8.60 8.62 1u84A1 GLU 12 HA 0.12 -0.03 0.54 -0.75 4.29 4.18 1u84A1 GLU 12 HB2 0.08 0.14 0.22 -0.04 2.09 2.49 1u84A1 GLU 12 HB3 0.20 -0.06 0.01 -0.04 1.99 2.10 1u84A1 GLU 12 HG2 0.08 -0.07 0.04 -0.04 2.34 2.35 1u84A1 GLU 12 HG3 0.05 0.12 0.07 -0.04 2.34 2.54 1u84A1 TRP 13 H 0.21 0.68 -0.07 -0.55 7.97 8.24 1u84A1 TRP 13 HA 0.01 -0.00 0.37 -0.75 4.62 4.24 1u84A1 TRP 13 HB2 -0.04 0.14 0.16 -0.04 3.23 3.45 1u84A1 TRP 13 HB3 -0.07 -0.06 -0.03 -0.04 3.23 3.04 1u84A1 TRP 13 HD1 0.00 -0.10 -0.07 -0.04 7.22 7.01 1u84A1 TRP 13 HE1 -0.01 -0.03 -0.03 -0.04 10.20 10.09 1u84A1 TRP 13 HE3 -0.09 -0.02 -0.15 -0.04 7.59 7.29 1u84A1 TRP 13 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.33 1u84A1 TRP 13 HZ3 -0.07 0.22 -0.05 -0.04 7.13 7.19 1u84A1 TRP 13 HH2 -0.04 -0.00 -0.02 -0.04 7.19 7.09 1u84A1 ILE 14 H 0.17 0.53 -0.19 -0.55 8.25 8.20 1u84A1 ILE 14 HA 0.04 0.02 0.37 -0.75 4.18 3.86 1u84A1 ILE 14 HB 0.11 0.05 0.17 -0.04 1.89 2.19 1u84A1 ILE 14 HG12 -0.04 -0.07 -0.02 -0.04 1.49 1.32 1u84A1 ILE 14 HG13 0.05 0.09 0.04 -0.04 1.21 1.34 1u84A1 ILE 14 HG23 0.17 -0.02 -0.09 -0.04 0.93 0.95 1u84A1 ILE 14 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 1u84A1 GLY 15 H 0.16 0.64 -0.05 -0.55 8.43 8.64 1u84A1 GLY 15 HA2 0.21 -0.07 0.38 -0.51 4.01 4.02 1u84A1 GLY 15 HA3 0.19 0.09 0.37 -0.51 4.01 4.16 1u84A1 ALA 16 H 0.16 0.65 -0.18 -0.55 8.40 8.49 1u84A1 ALA 16 HA 0.10 -0.09 0.31 -0.75 4.34 3.90 1u84A1 ALA 16 HB3 0.09 -0.00 0.07 -0.04 1.41 1.52 1u84A1 TRP 17 H 0.22 0.41 -0.41 -0.55 7.97 7.64 1u84A1 TRP 17 HA -0.13 -0.03 0.37 -0.75 4.62 4.08 1u84A1 TRP 17 HB2 -0.13 0.08 0.17 -0.04 3.23 3.31 1u84A1 TRP 17 HB3 -0.24 0.06 0.10 -0.04 3.23 3.11 1u84A1 TRP 17 HD1 -0.23 0.01 0.03 -0.04 7.22 6.99 1u84A1 TRP 17 HE1 -0.76 -0.00 -0.02 -0.04 10.20 9.37 1u84A1 TRP 17 HE3 -0.54 0.07 -0.02 -0.04 7.59 7.05 1u84A1 TRP 17 HZ2 -0.22 -0.05 -0.39 -0.04 7.44 6.73 1u84A1 TRP 17 HZ3 -1.78 -0.00 -0.05 -0.04 7.13 5.26 1u84A1 TRP 17 HH2 -0.35 -0.04 -0.10 -0.04 7.19 6.66 1u84A1 ASP 18 H -0.16 0.34 -0.23 -0.55 8.40 7.80 1u84A1 ASP 18 HA -0.34 -0.04 0.28 -0.75 4.63 3.77 1u84A1 ASP 18 HB2 0.08 0.14 -0.13 -0.04 2.71 2.76 1u84A1 ASP 18 HB3 -0.03 0.18 -0.11 -0.04 2.70 2.70 1u84A1 PRO 19 HA -0.79 0.16 0.33 -0.51 4.44 3.64 1u84A1 PRO 19 HB2 -1.59 0.04 -0.05 -0.04 2.28 0.63 1u84A1 PRO 19 HB3 -1.76 0.01 0.02 -0.04 2.02 0.25 1u84A1 PRO 19 HG2 -0.81 0.01 -0.02 -0.04 2.03 1.17 1u84A1 PRO 19 HG3 -1.10 0.03 -0.02 -0.04 2.03 0.90 1u84A1 PRO 19 HD2 -0.83 0.05 0.08 -0.04 3.68 2.94 1u84A1 PRO 19 HD3 -1.04 0.12 -0.20 -0.04 3.65 2.50 1u84A1 PHE 20 H -0.14 -0.02 -0.39 -0.55 8.34 7.24 1u84A1 PHE 20 HA -0.17 0.27 0.86 -0.75 4.62 4.83 1u84A1 PHE 20 HB2 -0.25 -0.05 -0.04 -0.04 3.15 2.76 1u84A1 PHE 20 HB3 -0.19 0.05 0.08 -0.04 3.06 2.97 1u84A1 PHE 20 HD2 -0.62 0.02 -0.07 -0.04 7.28 6.56 1u84A1 PHE 20 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.15 1u84A1 PHE 20 HZ 0.00 0.02 -0.20 -0.04 7.32 7.10 1u84A1 GLY 21 H -0.03 0.36 -0.20 -0.55 8.43 8.02 1u84A1 GLY 21 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1u84A1 GLY 21 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 1u84A1 LEU 22 H 0.15 -0.01 -0.10 -0.55 8.37 7.87 1u84A1 LEU 22 HA 0.03 0.25 0.79 -0.75 4.35 4.67 1u84A1 LEU 22 HB2 -0.09 -0.03 -0.03 -0.04 1.64 1.45 1u84A1 LEU 22 HB3 -0.06 -0.00 0.09 -0.04 1.64 1.63 1u84A1 LEU 22 HG 0.07 -0.03 -0.39 -0.04 1.64 1.24 1u84A1 LEU 22 HD13 -0.09 -0.00 -0.05 -0.04 0.93 0.75 1u84A1 LEU 22 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 1u84A1 GLY 23 H 0.12 0.01 -0.08 -0.55 8.43 7.94 1u84A1 GLY 23 HA2 0.09 0.06 0.35 -0.51 4.01 4.00 1u84A1 GLY 23 HA3 0.07 0.18 0.69 -0.51 4.01 4.44 1u84A1 LYS 24 H 0.12 0.18 0.11 -0.55 8.42 8.27 1u84A1 LYS 24 HA 0.27 0.31 0.15 -0.75 4.32 4.30 1u84A1 LYS 24 HB2 0.15 0.00 -0.10 -0.04 1.87 1.88 1u84A1 LYS 24 HB3 0.12 0.06 0.01 -0.04 1.79 1.93 1u84A1 LYS 24 HG2 0.09 -0.07 0.04 -0.04 1.46 1.48 1u84A1 LYS 24 HG3 0.10 0.01 -0.19 -0.04 1.46 1.35 1u84A1 LYS 24 HD2 0.09 0.03 -0.02 -0.04 1.69 1.75 1u84A1 LYS 24 HD3 0.08 0.02 0.00 -0.04 1.68 1.74 1u84A1 LYS 24 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 1u84A1 LYS 24 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.97 1u84A1 ASP 25 H 0.11 0.09 -0.40 -0.55 8.40 7.66 1u84A1 ASP 25 HA 0.12 0.12 0.53 -0.75 4.63 4.64 1u84A1 ASP 25 HB2 0.05 0.04 0.01 -0.04 2.71 2.77 1u84A1 ASP 25 HB3 0.05 0.02 0.08 -0.04 2.70 2.81 1u84A1 ALA 26 H 0.07 0.47 -0.35 -0.55 8.40 8.05 1u84A1 ALA 26 HA -0.05 0.12 0.49 -0.75 4.34 4.14 1u84A1 ALA 26 HB3 -0.30 0.05 0.01 -0.04 1.41 1.13 1u84A1 TYR 27 H 0.22 0.20 -0.50 -0.55 8.29 7.67 1u84A1 TYR 27 HA 0.14 0.25 0.93 -0.75 4.56 5.12 1u84A1 TYR 27 HB2 0.21 0.11 0.03 -0.04 3.06 3.36 1u84A1 TYR 27 HB3 0.24 -0.10 0.12 -0.04 2.98 3.19 1u84A1 TYR 27 HD2 0.30 0.04 -0.04 -0.04 7.15 7.41 1u84A1 TYR 27 HE2 0.09 0.02 -0.08 -0.04 6.85 6.84 1u84A1 ASP 28 H 0.11 0.31 -0.13 -0.55 8.40 8.14 1u84A1 ASP 28 HA 0.12 0.08 0.28 -0.75 4.63 4.36 1u84A1 ASP 28 HB2 0.06 0.02 0.08 -0.04 2.71 2.82 1u84A1 ASP 28 HB3 0.06 0.02 0.01 -0.04 2.70 2.75 1u84A1 VAL 29 H 0.06 0.14 -0.22 -0.55 8.24 7.67 1u84A1 VAL 29 HA 0.04 0.09 0.40 -0.75 4.13 3.91 1u84A1 VAL 29 HB 0.01 0.01 0.09 -0.04 2.12 2.18 1u84A1 VAL 29 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1u84A1 VAL 29 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1u84A1 GLU 30 H 0.07 0.11 -0.18 -0.55 8.60 8.05 1u84A1 GLU 30 HA 0.02 0.06 0.33 -0.75 4.29 3.94 1u84A1 GLU 30 HB2 0.06 0.06 0.09 -0.04 2.09 2.26 1u84A1 GLU 30 HB3 -0.39 0.01 -0.03 -0.04 1.99 1.54 1u84A1 GLU 30 HG2 -0.30 0.06 -0.02 -0.04 2.34 2.04 1u84A1 GLU 30 HG3 -0.13 0.05 -0.03 -0.04 2.34 2.19 1u84A1 ALA 31 H 0.17 0.75 -0.09 -0.55 8.40 8.67 1u84A1 ALA 31 HA 0.16 0.01 0.44 -0.75 4.34 4.19 1u84A1 ALA 31 HB3 0.15 0.02 0.06 -0.04 1.41 1.59 1u84A1 ALA 32 H 0.08 0.53 -0.20 -0.55 8.40 8.27 1u84A1 ALA 32 HA 0.05 0.00 0.42 -0.75 4.34 4.06 1u84A1 ALA 32 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 1u84A1 SER 33 H 0.06 0.44 -0.21 -0.55 8.46 8.20 1u84A1 SER 33 HA 0.04 0.02 0.43 -0.75 4.49 4.22 1u84A1 SER 33 HB2 0.06 0.12 0.17 -0.04 3.95 4.26 1u84A1 SER 33 HB3 0.05 -0.05 0.04 -0.04 3.93 3.92 1u84A1 VAL 34 H 0.09 0.56 -0.12 -0.55 8.24 8.22 1u84A1 VAL 34 HA 0.05 -0.01 0.33 -0.75 4.13 3.75 1u84A1 VAL 34 HB 0.09 0.09 0.15 -0.04 2.12 2.40 1u84A1 VAL 34 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1u84A1 VAL 34 HG23 0.20 0.04 0.00 -0.04 0.95 1.16 1u84A1 LEU 35 H 0.06 0.62 -0.17 -0.55 8.37 8.33 1u84A1 LEU 35 HA 0.01 -0.02 0.31 -0.75 4.35 3.90 1u84A1 LEU 35 HB2 0.05 0.01 0.07 -0.04 1.64 1.73 1u84A1 LEU 35 HB3 0.07 0.14 0.15 -0.04 1.64 1.95 1u84A1 LEU 35 HG 0.22 0.01 -0.20 -0.04 1.64 1.63 1u84A1 LEU 35 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1u84A1 LEU 35 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1u84A1 GLN 36 H 0.06 0.54 -0.17 -0.55 8.47 8.36 1u84A1 GLN 36 HA 0.12 0.00 0.46 -0.75 4.36 4.19 1u84A1 GLN 36 HB2 0.04 0.01 0.14 -0.04 2.15 2.30 1u84A1 GLN 36 HB3 0.04 0.19 0.18 -0.04 2.02 2.39 1u84A1 GLN 36 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 1u84A1 GLN 36 HG3 0.04 -0.01 -0.20 -0.04 2.39 2.18 1u84A1 GLN 36 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1u84A1 GLN 36 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 1u84A1 ALA 37 H 0.04 0.45 -0.22 -0.55 8.40 8.12 1u84A1 ALA 37 HA 0.03 -0.01 0.26 -0.75 4.34 3.87 1u84A1 ALA 37 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1u84A1 VAL 38 H -0.02 0.60 -0.15 -0.55 8.24 8.12 1u84A1 VAL 38 HA -0.11 -0.06 0.51 -0.75 4.13 3.72 1u84A1 VAL 38 HB -0.20 0.20 0.12 -0.04 2.12 2.20 1u84A1 VAL 38 HG13 -0.39 -0.02 -0.13 -0.04 0.97 0.38 1u84A1 VAL 38 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.78 1u84A1 TYR 39 H 0.09 0.45 -0.28 -0.55 8.29 8.00 1u84A1 TYR 39 HA -0.02 0.12 0.65 -0.75 4.56 4.55 1u84A1 TYR 39 HB2 -0.01 0.13 0.15 -0.04 3.06 3.28 1u84A1 TYR 39 HB3 -0.01 -0.06 0.15 -0.04 2.98 3.01 1u84A1 TYR 39 HD2 -0.02 0.11 0.03 -0.04 7.15 7.22 1u84A1 TYR 39 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 1u84A1 GLU 40 H 0.03 0.43 -0.52 -0.55 8.60 7.99 1u84A1 GLU 40 HA 0.05 0.16 0.79 -0.75 4.29 4.54 1u84A1 GLU 40 HB2 0.03 0.08 0.11 -0.04 2.09 2.26 1u84A1 GLU 40 HB3 0.03 -0.10 0.11 -0.04 1.99 1.99 1u84A1 GLU 40 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.25 1u84A1 GLU 40 HG3 0.07 0.14 -0.17 -0.04 2.34 2.34 1u84A1 THR 41 H -0.01 0.42 -0.11 -0.55 8.28 8.03 1u84A1 THR 41 HA 0.00 0.10 0.65 -0.75 4.39 4.39 1u84A1 THR 41 HB 0.00 0.11 -0.25 -0.04 4.32 4.14 1u84A1 THR 41 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.07 1u84A1 GLU 42 H -0.01 0.09 0.15 -0.55 8.60 8.29 1u84A1 GLU 42 HA -0.04 0.31 0.73 -0.75 4.29 4.54 1u84A1 GLU 42 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.03 1u84A1 GLU 42 HB3 -0.02 0.03 0.18 -0.04 1.99 2.14 1u84A1 GLU 42 HG2 -0.00 -0.06 -0.15 -0.04 2.34 2.09 1u84A1 GLU 42 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 1u84A1 ASP 43 H -0.01 0.10 0.05 -0.55 8.40 7.99 1u84A1 ASP 43 HA -0.00 0.22 0.72 -0.75 4.63 4.81 1u84A1 ASP 43 HB2 0.01 0.11 0.06 -0.04 2.71 2.84 1u84A1 ASP 43 HB3 0.01 -0.02 0.19 -0.04 2.70 2.83 1u84A1 ALA 44 H -0.01 0.26 0.17 -0.55 8.40 8.27 1u84A1 ALA 44 HA -0.05 0.13 0.23 -0.75 4.34 3.90 1u84A1 ALA 44 HB3 -0.03 0.05 0.04 -0.04 1.41 1.42 1u84A1 ARG 45 H 0.04 0.11 -0.12 -0.55 8.46 7.94 1u84A1 ARG 45 HA 0.20 0.09 0.43 -0.75 4.34 4.31 1u84A1 ARG 45 HB2 0.07 -0.03 0.05 -0.04 1.90 1.95 1u84A1 ARG 45 HB3 0.14 0.06 -0.06 -0.04 1.80 1.91 1u84A1 ARG 45 HG2 0.20 0.03 0.01 -0.04 1.67 1.88 1u84A1 ARG 45 HG3 0.10 -0.04 0.03 -0.04 1.67 1.71 1u84A1 ARG 45 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 1u84A1 ARG 45 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 1u84A1 THR 46 H 0.04 0.07 -0.25 -0.55 8.28 7.59 1u84A1 THR 46 HA 0.07 0.07 0.41 -0.75 4.39 4.18 1u84A1 THR 46 HB 0.02 0.06 0.13 -0.04 4.32 4.49 1u84A1 THR 46 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 1u84A1 LEU 47 H -0.00 0.51 -0.12 -0.55 8.37 8.21 1u84A1 LEU 47 HA -0.01 0.06 0.33 -0.75 4.35 3.98 1u84A1 LEU 47 HB2 -0.05 0.05 -0.02 -0.04 1.64 1.59 1u84A1 LEU 47 HB3 -0.07 0.02 0.05 -0.04 1.64 1.61 1u84A1 LEU 47 HG -0.12 -0.05 -0.22 -0.04 1.64 1.21 1u84A1 LEU 47 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 1u84A1 LEU 47 HD23 -0.10 0.03 -0.04 -0.04 0.89 0.74 1u84A1 ALA 48 H -0.06 0.66 -0.18 -0.55 8.40 8.27 1u84A1 ALA 48 HA -0.22 0.03 0.29 -0.75 4.34 3.69 1u84A1 ALA 48 HB3 -0.46 0.01 -0.03 -0.04 1.41 0.88 1u84A1 ALA 49 H 0.13 0.50 -0.24 -0.55 8.40 8.24 1u84A1 ALA 49 HA 0.27 -0.00 0.49 -0.75 4.34 4.34 1u84A1 ALA 49 HB3 0.20 0.03 0.12 -0.04 1.41 1.71 1u84A1 ARG 50 H 0.05 0.44 -0.17 -0.55 8.46 8.22 1u84A1 ARG 50 HA 0.08 0.01 0.44 -0.75 4.34 4.12 1u84A1 ARG 50 HB2 0.02 0.13 0.15 -0.04 1.90 2.16 1u84A1 ARG 50 HB3 0.05 -0.03 -0.02 -0.04 1.80 1.76 1u84A1 ARG 50 HG2 0.04 0.08 0.03 -0.04 1.67 1.78 1u84A1 ARG 50 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 1u84A1 ARG 50 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 1u84A1 ARG 50 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1u84A1 ILE 51 H 0.00 0.66 -0.05 -0.55 8.25 8.32 1u84A1 ILE 51 HA 0.15 -0.01 0.41 -0.75 4.18 3.98 1u84A1 ILE 51 HB -0.14 0.09 0.17 -0.04 1.89 1.97 1u84A1 ILE 51 HG12 -0.11 -0.05 0.02 -0.04 1.49 1.31 1u84A1 ILE 51 HG13 -0.08 0.13 0.05 -0.04 1.21 1.27 1u84A1 ILE 51 HG23 -0.31 -0.02 -0.09 -0.04 0.93 0.48 1u84A1 ILE 51 HD13 -0.35 -0.02 -0.10 -0.04 0.88 0.37 1u84A1 GLN 52 H 0.08 0.61 -0.18 -0.55 8.47 8.44 1u84A1 GLN 52 HA 0.22 -0.02 0.36 -0.75 4.36 4.16 1u84A1 GLN 52 HB2 0.13 0.04 0.14 -0.04 2.15 2.42 1u84A1 GLN 52 HB3 0.19 0.10 0.18 -0.04 2.02 2.45 1u84A1 GLN 52 HG2 0.19 -0.05 -0.08 -0.04 2.40 2.42 1u84A1 GLN 52 HG3 0.20 0.08 0.08 -0.04 2.39 2.71 1u84A1 GLN 52 HE21 0.26 -0.15 0.03 -0.04 6.97 7.07 1u84A1 GLN 52 HE22 0.20 0.52 0.01 -0.04 7.69 8.38 1u84A1 SER 53 H 0.16 0.55 -0.12 -0.55 8.46 8.50 1u84A1 SER 53 HA 0.17 -0.01 0.39 -0.75 4.49 4.29 1u84A1 SER 53 HB2 0.11 0.09 0.16 -0.04 3.95 4.27 1u84A1 SER 53 HB3 0.11 -0.05 0.03 -0.04 3.93 3.98 1u84A1 ILE 54 H 0.20 0.70 -0.06 -0.55 8.25 8.54 1u84A1 ILE 54 HA 0.16 -0.00 0.43 -0.75 4.18 4.01 1u84A1 ILE 54 HB 0.30 0.11 0.16 -0.04 1.89 2.42 1u84A1 ILE 54 HG12 0.08 -0.06 0.00 -0.04 1.49 1.47 1u84A1 ILE 54 HG13 0.11 0.07 0.05 -0.04 1.21 1.40 1u84A1 ILE 54 HG23 0.06 -0.00 -0.08 -0.04 0.93 0.86 1u84A1 ILE 54 HD13 0.10 -0.02 -0.27 -0.04 0.88 0.64 1u84A1 TYR 55 H 0.52 0.59 -0.13 -0.55 8.29 8.73 1u84A1 TYR 55 HA 0.42 0.01 0.45 -0.75 4.56 4.69 1u84A1 TYR 55 HB2 0.35 0.13 0.15 -0.04 3.06 3.65 1u84A1 TYR 55 HB3 0.48 -0.01 0.03 -0.04 2.98 3.44 1u84A1 TYR 55 HD2 0.37 0.11 0.03 -0.04 7.15 7.62 1u84A1 TYR 55 HE2 0.12 -0.02 -0.05 -0.04 6.85 6.85 1u84A1 GLU 56 H 0.34 0.62 -0.00 -0.55 8.60 9.00 1u84A1 GLU 56 HA 0.26 0.17 0.49 -0.75 4.29 4.45 1u84A1 GLU 56 HB2 0.22 0.01 0.09 -0.04 2.09 2.37 1u84A1 GLU 56 HB3 0.20 0.05 0.10 -0.04 1.99 2.30 1u84A1 GLU 56 HG2 0.13 0.01 -0.21 -0.04 2.34 2.23 1u84A1 GLU 56 HG3 0.15 -0.10 -0.30 -0.04 2.34 2.05 1u84A1 PHE 57 H 0.29 0.66 -0.11 -0.55 8.34 8.63 1u84A1 PHE 57 HA 0.04 0.01 0.45 -0.75 4.62 4.35 1u84A1 PHE 57 HB2 0.04 -0.03 0.11 -0.04 3.15 3.24 1u84A1 PHE 57 HB3 0.02 0.12 0.15 -0.04 3.06 3.31 1u84A1 PHE 57 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.17 1u84A1 PHE 57 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.26 1u84A1 PHE 57 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 1u84A1 ALA 58 H 0.10 0.37 -0.22 -0.55 8.40 8.11 1u84A1 ALA 58 HA -0.42 0.01 0.30 -0.75 4.34 3.48 1u84A1 ALA 58 HB3 -0.42 -0.01 0.10 -0.04 1.41 1.03 1u84A1 PHE 59 H 0.07 0.34 -0.21 -0.55 8.34 7.99 1u84A1 PHE 59 HA -0.12 0.19 0.91 -0.75 4.62 4.84 1u84A1 PHE 59 HB2 0.07 0.13 0.04 -0.04 3.15 3.35 1u84A1 PHE 59 HB3 -0.38 -0.03 0.05 -0.04 3.06 2.66 1u84A1 PHE 59 HD2 0.13 0.09 0.02 -0.04 7.28 7.49 1u84A1 PHE 59 HE2 0.13 -0.04 -0.03 -0.04 7.38 7.40 1u84A1 PHE 59 HZ -0.09 -0.00 -0.05 -0.04 7.32 7.14 1u84A1 ASP 60 H -0.01 0.40 -0.07 -0.55 8.40 8.17 1u84A1 ASP 60 HA 0.01 0.05 0.35 -0.75 4.63 4.29 1u84A1 ASP 60 HB2 -0.05 0.12 -0.08 -0.04 2.71 2.66 1u84A1 ASP 60 HB3 -0.02 -0.08 0.20 -0.04 2.70 2.76 1u84A1 GLU 61 H 0.14 0.21 -0.08 -0.55 8.60 8.32 1u84A1 GLU 61 HA 0.07 0.12 0.53 -0.75 4.29 4.25 1u84A1 GLU 61 HB2 -0.05 -0.03 -0.25 -0.04 2.09 1.73 1u84A1 GLU 61 HB3 0.12 -0.04 -0.21 -0.04 1.99 1.83 1u84A1 GLU 61 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1u84A1 GLU 61 HG3 -0.05 0.31 -0.11 -0.04 2.34 2.45 1u84A1 PRO 62 HA 0.20 0.08 0.71 -0.51 4.44 4.92 1u84A1 PRO 62 HB2 0.12 0.01 -0.05 -0.04 2.28 2.33 1u84A1 PRO 62 HB3 0.12 0.01 0.03 -0.04 2.02 2.14 1u84A1 PRO 62 HG2 0.09 0.01 0.11 -0.04 2.03 2.19 1u84A1 PRO 62 HG3 0.08 0.03 0.04 -0.04 2.03 2.14 1u84A1 PRO 62 HD2 0.08 0.12 0.15 -0.04 3.68 4.00 1u84A1 PRO 62 HD3 0.08 0.14 0.06 -0.04 3.65 3.89 1u84A1 ILE 63 H 0.22 0.15 0.11 -0.55 8.25 8.19 1u84A1 ILE 63 HA 0.06 0.15 0.56 -0.75 4.18 4.20 1u84A1 ILE 63 HB 0.17 -0.06 0.06 -0.04 1.89 2.02 1u84A1 ILE 63 HG12 -0.20 0.06 -0.07 -0.04 1.49 1.24 1u84A1 ILE 63 HG13 0.25 0.06 -0.06 -0.04 1.21 1.42 1u84A1 ILE 63 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 1u84A1 ILE 63 HD13 -0.47 -0.01 -0.05 -0.04 0.88 0.31 1u84A1 PRO 64 HA 0.12 0.04 0.42 -0.51 4.44 4.51 1u84A1 PRO 64 HB2 0.08 -0.15 0.09 -0.04 2.28 2.26 1u84A1 PRO 64 HB3 0.07 0.04 0.10 -0.04 2.02 2.19 1u84A1 PRO 64 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 1u84A1 PRO 64 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 1u84A1 PRO 64 HD2 -0.08 0.06 0.20 -0.04 3.68 3.82 1u84A1 PRO 64 HD3 0.01 0.29 0.27 -0.04 3.65 4.18 1u84A1 PHE 65 H 0.25 0.15 0.18 -0.55 8.34 8.37 1u84A1 PHE 65 HA 0.08 0.10 0.38 -0.75 4.62 4.42 1u84A1 PHE 65 HB2 0.05 0.05 0.14 -0.04 3.15 3.35 1u84A1 PHE 65 HB3 0.04 0.03 0.09 -0.04 3.06 3.18 1u84A1 PHE 65 HD2 0.04 0.04 -0.13 -0.04 7.28 7.18 1u84A1 PHE 65 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 1u84A1 PHE 65 HZ 0.01 0.01 0.04 -0.04 7.32 7.33 1u84A1 PRO 66 HA 0.04 0.04 0.47 -0.51 4.44 4.47 1u84A1 PRO 66 HB2 0.09 0.07 -0.04 -0.04 2.28 2.35 1u84A1 PRO 66 HB3 0.08 0.05 0.06 -0.04 2.02 2.18 1u84A1 PRO 66 HG2 0.11 0.09 0.03 -0.04 2.03 2.21 1u84A1 PRO 66 HG3 0.18 0.05 0.03 -0.04 2.03 2.25 1u84A1 PRO 66 HD2 0.14 0.08 -0.09 -0.04 3.68 3.77 1u84A1 PRO 66 HD3 0.26 0.06 0.11 -0.04 3.65 4.04 1u84A1 HIS 67 H 0.16 0.25 -0.33 -0.55 8.41 7.94 1u84A1 HIS 67 HA 0.06 0.05 0.54 -0.75 4.63 4.52 1u84A1 HIS 67 HB2 0.01 -0.03 0.08 -0.04 3.26 3.28 1u84A1 HIS 67 HB3 0.08 0.09 0.00 -0.04 3.20 3.33 1u84A1 HIS 67 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.91 1u84A1 HIS 67 HE1 -0.76 0.10 -0.03 -0.04 7.75 7.02 1u84A1 CYS 68 H 0.09 0.44 -0.10 -0.55 8.50 8.38 1u84A1 CYS 68 HA -0.20 0.02 0.50 -0.75 4.58 4.14 1u84A1 CYS 68 HB2 -0.38 0.12 0.14 -0.04 2.97 2.81 1u84A1 CYS 68 HB3 -0.24 -0.00 0.10 -0.04 2.97 2.78 1u84A1 LEU 69 H -0.34 0.56 -0.17 -0.55 8.37 7.87 1u84A1 LEU 69 HA -0.30 -0.02 0.37 -0.75 4.35 3.65 1u84A1 LEU 69 HB2 -0.45 0.03 0.04 -0.04 1.64 1.21 1u84A1 LEU 69 HB3 -0.12 0.12 0.12 -0.04 1.64 1.71 1u84A1 LEU 69 HG -0.06 0.00 -0.15 -0.04 1.64 1.39 1u84A1 LEU 69 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1u84A1 LEU 69 HD23 0.13 0.00 -0.04 -0.04 0.89 0.93 1u84A1 LYS 70 H -0.14 0.51 -0.13 -0.55 8.42 8.11 1u84A1 LYS 70 HA -0.11 -0.01 0.47 -0.75 4.32 3.91 1u84A1 LYS 70 HB2 -0.15 0.15 0.18 -0.04 1.87 2.01 1u84A1 LYS 70 HB3 -0.13 -0.02 0.01 -0.04 1.79 1.61 1u84A1 LYS 70 HG2 -0.06 -0.05 0.05 -0.04 1.46 1.36 1u84A1 LYS 70 HG3 -0.05 0.06 0.08 -0.04 1.46 1.51 1u84A1 LYS 70 HD2 -0.03 0.03 0.03 -0.04 1.69 1.68 1u84A1 LYS 70 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1u84A1 LYS 70 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1u84A1 LYS 70 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1u84A1 LEU 71 H -0.36 0.42 -0.19 -0.55 8.37 7.70 1u84A1 LEU 71 HA -0.40 0.03 0.42 -0.75 4.35 3.65 1u84A1 LEU 71 HB2 -1.45 0.04 0.10 -0.04 1.64 0.28 1u84A1 LEU 71 HB3 -0.99 0.11 0.16 -0.04 1.64 0.87 1u84A1 LEU 71 HG -0.56 -0.04 -0.31 -0.04 1.64 0.69 1u84A1 LEU 71 HD13 -0.48 -0.01 -0.03 -0.04 0.93 0.38 1u84A1 LEU 71 HD23 -1.65 -0.00 -0.02 -0.04 0.89 -0.83 1u84A1 ALA 72 H -0.33 0.64 -0.07 -0.55 8.40 8.10 1u84A1 ALA 72 HA -0.19 0.01 0.34 -0.75 4.34 3.74 1u84A1 ALA 72 HB3 -0.17 -0.00 0.04 -0.04 1.41 1.24 1u84A1 ARG 73 H -0.14 0.67 -0.15 -0.55 8.46 8.29 1u84A1 ARG 73 HA -0.06 -0.05 0.52 -0.75 4.34 4.00 1u84A1 ARG 73 HB2 -0.08 0.15 0.18 -0.04 1.90 2.10 1u84A1 ARG 73 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.70 1u84A1 ARG 73 HG2 -0.04 -0.09 0.06 -0.04 1.67 1.56 1u84A1 ARG 73 HG3 -0.07 0.10 0.07 -0.04 1.67 1.73 1u84A1 ARG 73 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.09 1u84A1 ARG 73 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 1u84A1 ARG 74 H -0.11 0.58 -0.14 -0.55 8.46 8.23 1u84A1 ARG 74 HA -0.00 -0.00 0.37 -0.75 4.34 3.94 1u84A1 ARG 74 HB2 -0.11 0.12 0.18 -0.04 1.90 2.04 1u84A1 ARG 74 HB3 -0.15 -0.06 0.05 -0.04 1.80 1.60 1u84A1 ARG 74 HG2 -0.16 0.32 0.07 -0.04 1.67 1.86 1u84A1 ARG 74 HG3 -0.22 -0.04 -0.00 -0.04 1.67 1.37 1u84A1 ARG 74 HD2 -0.15 -0.02 0.01 -0.04 3.22 3.01 1u84A1 ARG 74 HD3 -0.08 -0.06 -0.07 -0.04 3.22 2.97 1u84A1 LEU 75 H -0.04 0.58 -0.10 -0.55 8.37 8.26 1u84A1 LEU 75 HA 0.15 0.01 0.35 -0.75 4.35 4.10 1u84A1 LEU 75 HB2 -0.09 0.08 0.10 -0.04 1.64 1.70 1u84A1 LEU 75 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.47 1u84A1 LEU 75 HG -0.09 0.21 0.02 -0.04 1.64 1.74 1u84A1 LEU 75 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.62 1u84A1 LEU 75 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 1u84A1 LEU 76 H -0.04 0.56 -0.11 -0.55 8.37 8.23 1u84A1 LEU 76 HA -0.08 0.06 0.50 -0.75 4.35 4.08 1u84A1 LEU 76 HB2 -0.04 0.06 0.11 -0.04 1.64 1.73 1u84A1 LEU 76 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 1u84A1 LEU 76 HG -0.08 0.06 -0.02 -0.04 1.64 1.56 1u84A1 LEU 76 HD13 -0.05 0.01 -0.46 -0.04 0.93 0.39 1u84A1 LEU 76 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.72 1u84A1 GLU 77 H 0.01 0.57 -0.19 -0.55 8.60 8.45 1u84A1 GLU 77 HA 0.01 0.00 0.49 -0.75 4.29 4.04 1u84A1 GLU 77 HB2 0.08 0.16 0.21 -0.04 2.09 2.49 1u84A1 GLU 77 HB3 0.06 -0.06 0.02 -0.04 1.99 1.97 1u84A1 GLU 77 HG2 0.01 -0.06 0.05 -0.04 2.34 2.29 1u84A1 GLU 77 HG3 -0.00 0.13 0.09 -0.04 2.34 2.52 1u84A1 LEU 78 H 0.12 0.51 -0.13 -0.55 8.37 8.32 1u84A1 LEU 78 HA 0.02 0.02 0.46 -0.75 4.35 4.10 1u84A1 LEU 78 HB2 -0.07 0.00 0.09 -0.04 1.64 1.62 1u84A1 LEU 78 HB3 -0.21 0.12 0.15 -0.04 1.64 1.66 1u84A1 LEU 78 HG -0.30 0.01 -0.27 -0.04 1.64 1.03 1u84A1 LEU 78 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.72 1u84A1 LEU 78 HD23 -1.28 -0.02 -0.07 -0.04 0.89 -0.52 1u84A1 LYS 79 H -0.09 0.58 -0.02 -0.55 8.42 8.33 1u84A1 LYS 79 HA -0.12 -0.03 0.41 -0.75 4.32 3.83 1u84A1 LYS 79 HB2 -0.19 0.00 0.11 -0.04 1.87 1.75 1u84A1 LYS 79 HB3 -0.11 0.07 0.18 -0.04 1.79 1.89 1u84A1 LYS 79 HG2 -0.10 -0.01 -0.14 -0.04 1.46 1.17 1u84A1 LYS 79 HG3 -0.26 -0.06 -0.01 -0.04 1.46 1.09 1u84A1 LYS 79 HD2 -0.22 0.00 0.02 -0.04 1.69 1.46 1u84A1 LYS 79 HD3 -0.11 -0.03 0.02 -0.04 1.68 1.52 1u84A1 LYS 79 HE2 -0.08 -0.08 -0.02 -0.04 2.99 2.76 1u84A1 LYS 79 HE3 -0.40 -0.06 -0.05 -0.04 2.99 2.43 1u84A1 GLN 80 H -0.04 0.62 -0.21 -0.55 8.47 8.29 1u84A1 GLN 80 HA -0.03 0.11 0.44 -0.75 4.36 4.13 1u84A1 GLN 80 HB2 -0.01 0.07 0.19 -0.04 2.15 2.36 1u84A1 GLN 80 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 1u84A1 GLN 80 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.35 1u84A1 GLN 80 HG3 -0.03 -0.01 0.06 -0.04 2.39 2.37 1u84A1 GLN 80 HE21 -0.02 -0.08 0.01 -0.04 6.97 6.84 1u84A1 GLN 80 HE22 -0.03 -0.00 0.05 -0.04 7.69 7.67 1u84A1 ALA 81 H -0.01 0.56 -0.09 -0.55 8.40 8.31 1u84A1 ALA 81 HA -0.00 -0.02 0.39 -0.75 4.34 3.96 1u84A1 ALA 81 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 1u84A1 ALA 82 H -0.04 0.37 -0.50 -0.55 8.40 7.68 1u84A1 ALA 82 HA -0.02 0.08 0.76 -0.75 4.34 4.41 1u84A1 ALA 82 HB3 -0.05 -0.03 0.06 -0.04 1.41 1.36 1u84A1 SER 83 H -0.02 0.47 -0.27 -0.55 8.46 8.10 1u84A1 SER 83 HA -0.00 0.13 0.59 -0.75 4.49 4.45 1u84A1 SER 83 HB2 0.01 0.00 -0.08 -0.04 3.95 3.84 1u84A1 SER 83 HB3 -0.01 0.14 0.04 -0.04 3.93 4.06