============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 7 0.900 -0.740 -7.041 -16.190 -99.200 -91.000 TYR 13 0.840 -11.502 0.415 -1.127 -99.200 -91.000 PHE 15 1.000 -15.369 5.949 -8.046 -99.200 -91.000 PHE 25 1.000 -15.178 -0.261 -10.003 -99.200 -91.000 TRP 43 1.040 -8.734 8.974 -13.463 -99.200 -91.000 TRP6 43 1.020 -10.327 10.544 -14.311 -99.200 -91.000 TRP 44 1.040 -4.154 2.003 -15.433 -99.200 -91.000 TRP6 44 1.020 -3.585 0.017 -14.213 -99.200 -91.000 TYR 60 0.840 -10.890 4.702 -5.728 -99.200 -91.000 HIS 71 0.900 11.869 -19.746 -8.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u5sA3 GLN 1 HA -0.00 -0.03 0.12 -0.75 4.36 3.69 1u5sA3 GLN 1 HB2 -0.00 0.01 -0.05 -0.04 2.15 2.07 1u5sA3 GLN 1 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1u5sA3 GLN 1 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.37 1u5sA3 GLN 1 HG3 -0.00 0.00 0.01 -0.04 2.39 2.36 1u5sA3 GLN 1 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1u5sA3 GLN 1 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1u5sA3 GLY 2 H -0.01 0.27 -0.09 -0.55 8.43 8.06 1u5sA3 GLY 2 HA2 -0.01 0.01 0.46 -0.51 4.01 3.97 1u5sA3 GLY 2 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 1u5sA3 SER 3 H -0.01 0.10 0.02 -0.55 8.46 8.02 1u5sA3 SER 3 HA -0.01 0.13 0.45 -0.75 4.49 4.31 1u5sA3 SER 3 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 1u5sA3 SER 3 HB3 -0.00 0.14 -0.19 -0.04 3.93 3.84 1u5sA3 ARG 4 H -0.02 0.08 0.05 -0.55 8.46 8.02 1u5sA3 ARG 4 HA -0.02 0.09 0.48 -0.75 4.34 4.14 1u5sA3 ARG 4 HB2 -0.02 0.01 0.05 -0.04 1.90 1.89 1u5sA3 ARG 4 HB3 -0.03 0.01 -0.03 -0.04 1.80 1.71 1u5sA3 ARG 4 HG2 -0.04 0.10 -0.29 -0.04 1.67 1.40 1u5sA3 ARG 4 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1u5sA3 ARG 4 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.06 1u5sA3 ARG 4 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.13 1u5sA3 VAL 5 H -0.03 0.14 0.10 -0.55 8.24 7.90 1u5sA3 VAL 5 HA -0.03 -0.00 0.37 -0.75 4.13 3.71 1u5sA3 VAL 5 HB -0.03 0.02 0.21 -0.04 2.12 2.28 1u5sA3 VAL 5 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.84 1u5sA3 VAL 5 HG23 -0.02 0.01 0.07 -0.04 0.95 0.98 1u5sA3 LEU 6 H -0.08 0.16 0.21 -0.55 8.37 8.11 1u5sA3 LEU 6 HA -0.27 0.20 0.70 -0.75 4.35 4.23 1u5sA3 LEU 6 HB2 -0.09 0.00 0.04 -0.04 1.64 1.55 1u5sA3 LEU 6 HB3 -0.30 0.00 -0.11 -0.04 1.64 1.19 1u5sA3 LEU 6 HG -0.08 -0.08 -0.68 -0.04 1.64 0.76 1u5sA3 LEU 6 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 1u5sA3 LEU 6 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.68 1u5sA3 HIS 7 H -0.05 0.10 0.00 -0.55 8.41 7.92 1u5sA3 HIS 7 HA 0.02 0.40 0.69 -0.75 4.63 4.99 1u5sA3 HIS 7 HB2 -0.04 -0.03 0.13 -0.04 3.26 3.28 1u5sA3 HIS 7 HB3 0.04 0.04 0.11 -0.04 3.20 3.34 1u5sA3 HIS 7 HD2 -0.09 0.02 -0.16 -0.04 6.97 6.69 1u5sA3 HIS 7 HE1 -0.00 -0.24 0.09 -0.04 7.75 7.54 1u5sA3 VAL 8 H 0.03 -0.02 0.07 -0.55 8.24 7.77 1u5sA3 VAL 8 HA 0.05 0.18 0.52 -0.75 4.13 4.13 1u5sA3 VAL 8 HB 0.03 -0.10 0.08 -0.04 2.12 2.09 1u5sA3 VAL 8 HG13 0.03 -0.02 0.00 -0.04 0.97 0.94 1u5sA3 VAL 8 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 1u5sA3 VAL 9 H 0.06 0.18 0.26 -0.55 8.24 8.19 1u5sA3 VAL 9 HA 0.08 0.24 0.95 -0.75 4.13 4.65 1u5sA3 VAL 9 HB 0.11 0.10 -0.03 -0.04 2.12 2.26 1u5sA3 VAL 9 HG13 0.19 0.04 -0.27 -0.04 0.97 0.89 1u5sA3 VAL 9 HG23 0.08 -0.06 0.07 -0.04 0.95 0.99 1u5sA3 GLN 10 H 0.05 0.28 0.15 -0.55 8.47 8.40 1u5sA3 GLN 10 HA 0.05 0.10 0.76 -0.75 4.36 4.52 1u5sA3 GLN 10 HB2 0.02 0.00 0.10 -0.04 2.15 2.23 1u5sA3 GLN 10 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 1u5sA3 GLN 10 HG2 0.03 0.00 -0.12 -0.04 2.40 2.27 1u5sA3 GLN 10 HG3 0.03 -0.07 -0.17 -0.04 2.39 2.14 1u5sA3 GLN 10 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1u5sA3 GLN 10 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 1u5sA3 THR 11 H 0.10 0.04 0.23 -0.55 8.28 8.10 1u5sA3 THR 11 HA 0.16 0.19 0.56 -0.75 4.39 4.55 1u5sA3 THR 11 HB 0.09 -0.46 0.18 -0.04 4.32 4.09 1u5sA3 THR 11 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1u5sA3 LEU 12 H -0.08 0.35 0.36 -0.55 8.37 8.45 1u5sA3 LEU 12 HA -0.37 0.14 0.82 -0.75 4.35 4.18 1u5sA3 LEU 12 HB2 -0.78 0.07 0.02 -0.04 1.64 0.91 1u5sA3 LEU 12 HB3 -1.15 -0.03 0.07 -0.04 1.64 0.49 1u5sA3 LEU 12 HG -0.12 -0.00 -0.18 -0.04 1.64 1.29 1u5sA3 LEU 12 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 1u5sA3 LEU 12 HD23 -0.14 0.00 -0.07 -0.04 0.89 0.65 1u5sA3 TYR 13 H -0.14 0.05 0.22 -0.55 8.29 7.87 1u5sA3 TYR 13 HA -0.06 0.20 0.73 -0.75 4.56 4.68 1u5sA3 TYR 13 HB2 -0.10 -0.05 -0.03 -0.04 3.06 2.84 1u5sA3 TYR 13 HB3 -0.08 0.05 0.01 -0.04 2.98 2.92 1u5sA3 TYR 13 HD2 -0.21 -0.01 0.03 -0.04 7.15 6.92 1u5sA3 TYR 13 HE2 -0.16 0.02 -0.02 -0.04 6.85 6.65 1u5sA3 PRO 14 HA -0.19 0.11 0.57 -0.51 4.44 4.41 1u5sA3 PRO 14 HB2 -0.06 0.10 0.23 -0.04 2.28 2.52 1u5sA3 PRO 14 HB3 -0.05 -0.20 0.25 -0.04 2.02 1.97 1u5sA3 PRO 14 HG2 0.00 0.06 0.14 -0.04 2.03 2.19 1u5sA3 PRO 14 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 1u5sA3 PRO 14 HD2 0.10 0.13 0.17 -0.04 3.68 4.04 1u5sA3 PRO 14 HD3 0.02 0.13 0.17 -0.04 3.65 3.94 1u5sA3 PHE 15 H -0.43 0.35 0.31 -0.55 8.34 8.02 1u5sA3 PHE 15 HA -0.06 0.05 0.43 -0.75 4.62 4.28 1u5sA3 PHE 15 HB2 -0.02 0.03 0.12 -0.04 3.15 3.24 1u5sA3 PHE 15 HB3 -0.40 0.02 0.08 -0.04 3.06 2.72 1u5sA3 PHE 15 HD2 0.14 0.09 -0.02 -0.04 7.28 7.45 1u5sA3 PHE 15 HE2 -0.11 -0.02 -0.02 -0.04 7.38 7.18 1u5sA3 PHE 15 HZ -0.20 -0.03 0.02 -0.04 7.32 7.07 1u5sA3 SER 16 H -1.94 0.16 0.10 -0.55 8.46 6.24 1u5sA3 SER 16 HA -0.26 0.08 0.79 -0.75 4.49 4.34 1u5sA3 SER 16 HB2 -0.42 -0.02 0.12 -0.04 3.95 3.58 1u5sA3 SER 16 HB3 -0.25 -0.02 -0.03 -0.04 3.93 3.59 1u5sA3 SER 17 H -0.11 0.18 -0.07 -0.55 8.46 7.92 1u5sA3 SER 17 HA -0.16 0.13 0.74 -0.75 4.49 4.45 1u5sA3 SER 17 HB2 0.24 0.10 -0.23 -0.04 3.95 4.02 1u5sA3 SER 17 HB3 0.08 -0.12 -0.40 -0.04 3.93 3.45 1u5sA3 VAL 18 H -0.07 0.22 -0.07 -0.55 8.24 7.77 1u5sA3 VAL 18 HA -0.01 0.22 0.84 -0.75 4.13 4.43 1u5sA3 VAL 18 HB -0.02 0.05 0.04 -0.04 2.12 2.15 1u5sA3 VAL 18 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.61 1u5sA3 VAL 18 HG23 -0.05 -0.00 0.05 -0.04 0.95 0.91 1u5sA3 THR 19 H 0.00 0.26 -0.06 -0.55 8.28 7.94 1u5sA3 THR 19 HA 0.01 0.22 0.65 -0.75 4.39 4.52 1u5sA3 THR 19 HB 0.03 -0.19 0.07 -0.04 4.32 4.19 1u5sA3 THR 19 HG23 0.03 0.05 0.09 -0.04 1.22 1.35 1u5sA3 GLU 20 H 0.03 0.09 0.16 -0.55 8.60 8.33 1u5sA3 GLU 20 HA 0.02 0.21 0.66 -0.75 4.29 4.43 1u5sA3 GLU 20 HB2 0.04 -0.09 0.19 -0.04 2.09 2.19 1u5sA3 GLU 20 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 1u5sA3 GLU 20 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1u5sA3 GLU 20 HG3 0.02 0.08 -0.02 -0.04 2.34 2.38 1u5sA3 GLU 21 H 0.05 0.02 0.05 -0.55 8.60 8.18 1u5sA3 GLU 21 HA 0.04 0.31 0.76 -0.75 4.29 4.65 1u5sA3 GLU 21 HB2 0.09 -0.00 0.15 -0.04 2.09 2.28 1u5sA3 GLU 21 HB3 0.07 0.04 -0.00 -0.04 1.99 2.05 1u5sA3 GLU 21 HG2 0.10 -0.09 0.04 -0.04 2.34 2.34 1u5sA3 GLU 21 HG3 0.14 -0.01 -0.13 -0.04 2.34 2.30 1u5sA3 GLU 22 H 0.03 0.11 -0.53 -0.55 8.60 7.66 1u5sA3 GLU 22 HA -0.02 0.19 0.78 -0.75 4.29 4.49 1u5sA3 GLU 22 HB2 0.00 -0.19 -0.15 -0.04 2.09 1.71 1u5sA3 GLU 22 HB3 -0.01 0.03 -0.46 -0.04 1.99 1.51 1u5sA3 GLU 22 HG2 -0.05 0.01 -0.13 -0.04 2.34 2.13 1u5sA3 GLU 22 HG3 -0.12 0.12 -0.03 -0.04 2.34 2.26 1u5sA3 LEU 23 H 0.02 0.33 0.05 -0.55 8.37 8.22 1u5sA3 LEU 23 HA 0.04 0.19 0.68 -0.75 4.35 4.50 1u5sA3 LEU 23 HB2 -0.05 0.04 -0.35 -0.04 1.64 1.25 1u5sA3 LEU 23 HB3 -0.07 -0.04 -0.06 -0.04 1.64 1.43 1u5sA3 LEU 23 HG -0.34 -0.03 -0.25 -0.04 1.64 0.98 1u5sA3 LEU 23 HD13 0.05 -0.07 -0.49 -0.04 0.93 0.38 1u5sA3 LEU 23 HD23 -0.05 0.03 -0.30 -0.04 0.89 0.53 1u5sA3 ASN 24 H 0.09 0.22 0.09 -0.55 8.53 8.39 1u5sA3 ASN 24 HA 0.18 -0.07 0.72 -0.75 4.76 4.84 1u5sA3 ASN 24 HB2 0.00 0.02 -0.04 -0.04 2.88 2.82 1u5sA3 ASN 24 HB3 0.05 0.02 0.14 -0.04 2.79 2.96 1u5sA3 ASN 24 HD21 -0.01 0.00 -0.11 -0.04 7.03 6.87 1u5sA3 ASN 24 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 1u5sA3 PHE 25 H 0.15 0.34 0.05 -0.55 8.34 8.33 1u5sA3 PHE 25 HA 0.03 0.07 0.63 -0.75 4.62 4.60 1u5sA3 PHE 25 HB2 0.05 0.01 -0.05 -0.04 3.15 3.12 1u5sA3 PHE 25 HB3 0.05 0.06 -0.32 -0.04 3.06 2.81 1u5sA3 PHE 25 HD2 0.09 0.01 -0.23 -0.04 7.28 7.10 1u5sA3 PHE 25 HE2 0.15 -0.02 -0.01 -0.04 7.38 7.47 1u5sA3 PHE 25 HZ 0.09 -0.01 -0.03 -0.04 7.32 7.34 1u5sA3 GLU 26 H 0.10 0.11 0.07 -0.55 8.60 8.34 1u5sA3 GLU 26 HA -0.08 0.09 0.64 -0.75 4.29 4.18 1u5sA3 GLU 26 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1u5sA3 GLU 26 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1u5sA3 GLU 26 HG2 0.03 0.33 -0.31 -0.04 2.34 2.34 1u5sA3 GLU 26 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 1u5sA3 LYS 27 H -0.05 0.08 0.09 -0.55 8.42 7.98 1u5sA3 LYS 27 HA -0.03 -0.02 0.11 -0.75 4.32 3.63 1u5sA3 LYS 27 HB2 -0.06 0.06 -0.21 -0.04 1.87 1.62 1u5sA3 LYS 27 HB3 -0.04 -0.02 -0.07 -0.04 1.79 1.61 1u5sA3 LYS 27 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1u5sA3 LYS 27 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1u5sA3 LYS 27 HD2 -0.01 -0.01 -0.17 -0.04 1.69 1.45 1u5sA3 LYS 27 HD3 -0.02 0.04 -0.48 -0.04 1.68 1.17 1u5sA3 LYS 27 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 1u5sA3 LYS 27 HE3 -0.05 0.04 -0.10 -0.04 2.99 2.84 1u5sA3 GLY 28 H 0.03 0.08 0.10 -0.55 8.43 8.08 1u5sA3 GLY 28 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 1u5sA3 GLY 28 HA3 0.02 0.14 0.60 -0.51 4.01 4.26 1u5sA3 GLU 29 H 0.12 -0.06 0.13 -0.55 8.60 8.24 1u5sA3 GLU 29 HA 0.08 0.17 0.87 -0.75 4.29 4.66 1u5sA3 GLU 29 HB2 0.24 0.29 -0.10 -0.04 2.09 2.47 1u5sA3 GLU 29 HB3 0.31 -0.05 0.08 -0.04 1.99 2.29 1u5sA3 GLU 29 HG2 0.14 0.02 -0.02 -0.04 2.34 2.44 1u5sA3 GLU 29 HG3 0.11 -0.01 -0.12 -0.04 2.34 2.28 1u5sA3 THR 30 H 0.05 0.19 0.09 -0.55 8.28 8.06 1u5sA3 THR 30 HA 0.04 0.23 0.58 -0.75 4.39 4.49 1u5sA3 THR 30 HB 0.02 -0.05 0.22 -0.04 4.32 4.47 1u5sA3 THR 30 HG23 0.02 0.00 -0.06 -0.04 1.22 1.15 1u5sA3 MET 31 H 0.03 0.59 0.45 -0.55 8.47 9.00 1u5sA3 MET 31 HA -0.01 -0.09 1.14 -0.75 4.52 4.81 1u5sA3 MET 31 HB2 -0.04 0.01 0.08 -0.04 2.15 2.17 1u5sA3 MET 31 HB3 -0.06 0.10 -0.15 -0.04 2.03 1.88 1u5sA3 MET 31 HG2 -0.21 0.05 -0.21 -0.04 2.63 2.22 1u5sA3 MET 31 HG3 -0.05 -0.17 -0.34 -0.04 2.56 1.95 1u5sA3 MET 31 HE3 -0.89 0.01 -0.16 -0.04 2.10 1.01 1u5sA3 GLU 32 H 0.00 0.44 0.19 -0.55 8.60 8.68 1u5sA3 GLU 32 HA 0.03 0.05 0.66 -0.75 4.29 4.27 1u5sA3 GLU 32 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1u5sA3 GLU 32 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 1u5sA3 GLU 32 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 1u5sA3 GLU 32 HG3 0.00 0.16 -0.07 -0.04 2.34 2.38 1u5sA3 VAL 33 H 0.05 0.30 0.11 -0.55 8.24 8.14 1u5sA3 VAL 33 HA 0.05 -0.03 0.39 -0.75 4.13 3.79 1u5sA3 VAL 33 HB -0.08 -0.04 0.13 -0.04 2.12 2.09 1u5sA3 VAL 33 HG13 -0.23 0.01 -0.20 -0.04 0.97 0.51 1u5sA3 VAL 33 HG23 0.17 0.06 0.04 -0.04 0.95 1.18 1u5sA3 ILE 34 H 0.00 0.06 0.58 -0.55 8.25 8.35 1u5sA3 ILE 34 HA -0.03 0.00 0.39 -0.75 4.18 3.79 1u5sA3 ILE 34 HB -0.00 0.10 0.14 -0.04 1.89 2.09 1u5sA3 ILE 34 HG12 -0.01 0.05 0.06 -0.04 1.49 1.55 1u5sA3 ILE 34 HG13 -0.00 -0.02 0.19 -0.04 1.21 1.34 1u5sA3 ILE 34 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.74 1u5sA3 ILE 34 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.76 1u5sA3 GLU 35 H -0.05 0.75 0.18 -0.55 8.60 8.94 1u5sA3 GLU 35 HA -0.16 0.15 0.67 -0.75 4.29 4.20 1u5sA3 GLU 35 HB2 -0.04 0.04 -0.22 -0.04 2.09 1.83 1u5sA3 GLU 35 HB3 -0.03 -0.10 0.02 -0.04 1.99 1.83 1u5sA3 GLU 35 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.23 1u5sA3 GLU 35 HG3 -0.09 -0.18 0.07 -0.04 2.34 2.10 1u5sA3 LYS 36 H -0.25 0.14 0.02 -0.55 8.42 7.79 1u5sA3 LYS 36 HA -0.53 0.14 0.86 -0.75 4.32 4.03 1u5sA3 LYS 36 HB2 -0.59 -0.03 0.17 -0.04 1.87 1.37 1u5sA3 LYS 36 HB3 -2.03 0.06 0.09 -0.04 1.79 -0.13 1u5sA3 LYS 36 HG2 -1.87 0.03 -0.13 -0.04 1.46 -0.55 1u5sA3 LYS 36 HG3 -1.02 0.09 -0.82 -0.04 1.46 -0.34 1u5sA3 LYS 36 HD2 -0.38 -0.09 -0.05 -0.04 1.69 1.12 1u5sA3 LYS 36 HD3 -0.50 -0.00 -0.07 -0.04 1.68 1.07 1u5sA3 LYS 36 HE2 -0.20 0.01 -0.13 -0.04 2.99 2.63 1u5sA3 LYS 36 HE3 -0.38 -0.02 -0.15 -0.04 2.99 2.41 1u5sA3 PRO 37 HA 0.01 0.08 0.48 -0.51 4.44 4.50 1u5sA3 PRO 37 HB2 0.03 -0.04 -0.09 -0.04 2.28 2.14 1u5sA3 PRO 37 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1u5sA3 PRO 37 HG2 0.08 0.05 -0.09 -0.04 2.03 2.03 1u5sA3 PRO 37 HG3 0.03 0.04 -0.02 -0.04 2.03 2.03 1u5sA3 PRO 37 HD2 0.13 0.12 0.03 -0.04 3.68 3.93 1u5sA3 PRO 37 HD3 -0.03 -0.02 -0.28 -0.04 3.65 3.29 1u5sA3 GLU 38 H 0.02 0.05 0.15 -0.55 8.60 8.27 1u5sA3 GLU 38 HA 0.07 0.24 0.65 -0.75 4.29 4.50 1u5sA3 GLU 38 HB2 0.03 0.05 0.05 -0.04 2.09 2.18 1u5sA3 GLU 38 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1u5sA3 GLU 38 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 1u5sA3 GLU 38 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 1u5sA3 ASN 39 H -0.01 0.02 0.03 -0.55 8.53 8.03 1u5sA3 ASN 39 HA -0.05 0.02 0.37 -0.75 4.76 4.35 1u5sA3 ASN 39 HB2 -0.11 0.12 -0.27 -0.04 2.88 2.59 1u5sA3 ASN 39 HB3 -0.14 0.01 0.01 -0.04 2.79 2.63 1u5sA3 ASN 39 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.86 1u5sA3 ASN 39 HD22 0.02 0.00 -0.09 -0.04 7.74 7.64 1u5sA3 ASP 40 H -0.15 1.08 0.50 -0.55 8.40 9.28 1u5sA3 ASP 40 HA -0.09 -0.01 0.24 -0.75 4.63 4.01 1u5sA3 ASP 40 HB2 -0.15 -0.03 -0.32 -0.04 2.71 2.17 1u5sA3 ASP 40 HB3 -0.15 -0.04 -0.06 -0.04 2.70 2.41 1u5sA3 PRO 41 HA -0.27 0.12 0.49 -0.51 4.44 4.27 1u5sA3 PRO 41 HB2 -1.91 -0.07 0.07 -0.04 2.28 0.33 1u5sA3 PRO 41 HB3 -0.96 0.07 0.09 -0.04 2.02 1.18 1u5sA3 PRO 41 HG2 -1.29 -0.02 0.11 -0.04 2.03 0.79 1u5sA3 PRO 41 HG3 -1.08 0.08 0.06 -0.04 2.03 1.05 1u5sA3 PRO 41 HD2 -0.35 0.07 0.33 -0.04 3.68 3.70 1u5sA3 PRO 41 HD3 -0.35 0.17 0.04 -0.04 3.65 3.47 1u5sA3 GLU 42 H -0.40 0.01 0.18 -0.55 8.60 7.84 1u5sA3 GLU 42 HA -0.01 0.11 0.29 -0.75 4.29 3.92 1u5sA3 GLU 42 HB2 -0.03 0.36 0.60 -0.04 2.09 2.97 1u5sA3 GLU 42 HB3 0.03 -0.14 0.04 -0.04 1.99 1.88 1u5sA3 GLU 42 HG2 -0.05 -0.03 0.08 -0.04 2.34 2.30 1u5sA3 GLU 42 HG3 -0.12 -0.06 0.20 -0.04 2.34 2.31 1u5sA3 TRP 43 H -0.28 -0.17 0.13 -0.55 7.97 7.10 1u5sA3 TRP 43 HA -0.15 0.06 0.37 -0.75 4.62 4.15 1u5sA3 TRP 43 HB2 0.02 0.02 -0.04 -0.04 3.23 3.19 1u5sA3 TRP 43 HB3 -0.02 -0.11 -0.01 -0.04 3.23 3.06 1u5sA3 TRP 43 HD1 -0.13 -0.02 -0.37 -0.04 7.22 6.65 1u5sA3 TRP 43 HE1 -0.09 0.07 -0.09 -0.04 10.20 10.05 1u5sA3 TRP 43 HE3 0.01 0.00 -0.06 -0.04 7.59 7.50 1u5sA3 TRP 43 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.39 1u5sA3 TRP 43 HZ3 0.01 -0.01 -0.05 -0.04 7.13 7.05 1u5sA3 TRP 43 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 1u5sA3 TRP 44 H 0.28 0.16 0.31 -0.55 7.97 8.17 1u5sA3 TRP 44 HA 0.06 0.16 0.86 -0.75 4.62 4.96 1u5sA3 TRP 44 HB2 0.02 -0.02 0.10 -0.04 3.23 3.29 1u5sA3 TRP 44 HB3 0.01 0.12 -0.10 -0.04 3.23 3.22 1u5sA3 TRP 44 HD1 0.04 0.35 -0.13 -0.04 7.22 7.43 1u5sA3 TRP 44 HE1 0.00 0.02 -0.06 -0.04 10.20 10.12 1u5sA3 TRP 44 HE3 -0.00 -0.03 -0.07 -0.04 7.59 7.44 1u5sA3 TRP 44 HZ2 -0.03 -0.02 -0.00 -0.04 7.44 7.34 1u5sA3 TRP 44 HZ3 -0.01 0.01 -0.06 -0.04 7.13 7.03 1u5sA3 TRP 44 HH2 -0.05 -0.01 -0.01 -0.04 7.19 7.07 1u5sA3 LYS 45 H 0.14 0.33 0.07 -0.55 8.42 8.40 1u5sA3 LYS 45 HA 0.11 0.08 0.50 -0.75 4.32 4.25 1u5sA3 LYS 45 HB2 0.07 -0.01 0.05 -0.04 1.87 1.93 1u5sA3 LYS 45 HB3 0.02 -0.09 0.23 -0.04 1.79 1.91 1u5sA3 LYS 45 HG2 0.03 -0.01 -0.21 -0.04 1.46 1.23 1u5sA3 LYS 45 HG3 0.05 0.01 -0.09 -0.04 1.46 1.38 1u5sA3 LYS 45 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1u5sA3 LYS 45 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 1u5sA3 LYS 45 HE2 0.02 0.01 -0.09 -0.04 2.99 2.88 1u5sA3 LYS 45 HE3 0.03 0.00 -0.09 -0.04 2.99 2.89 1u5sA3 CYS 46 H 0.07 0.51 0.26 -0.55 8.50 8.80 1u5sA3 CYS 46 HA 0.04 -0.15 1.08 -0.75 4.58 4.80 1u5sA3 CYS 46 HB2 0.05 0.00 -0.25 -0.04 2.97 2.73 1u5sA3 CYS 46 HB3 0.16 -0.01 -0.17 -0.04 2.97 2.91 1u5sA3 LYS 47 H 0.01 0.50 0.36 -0.55 8.42 8.74 1u5sA3 LYS 47 HA -0.01 0.12 0.82 -0.75 4.32 4.50 1u5sA3 LYS 47 HB2 0.00 -0.04 0.07 -0.04 1.87 1.85 1u5sA3 LYS 47 HB3 0.00 0.04 0.19 -0.04 1.79 1.98 1u5sA3 LYS 47 HG2 0.00 -0.08 -0.37 -0.04 1.46 0.97 1u5sA3 LYS 47 HG3 0.00 0.09 -0.05 -0.04 1.46 1.46 1u5sA3 LYS 47 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.54 1u5sA3 LYS 47 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 1u5sA3 LYS 47 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 1u5sA3 LYS 47 HE3 0.00 -0.02 -0.22 -0.04 2.99 2.71 1u5sA3 ASN 48 H -0.01 1.61 0.56 -0.55 8.53 10.15 1u5sA3 ASN 48 HA -0.03 0.14 0.94 -0.75 4.76 5.05 1u5sA3 ASN 48 HB2 0.00 -0.01 0.02 -0.04 2.88 2.86 1u5sA3 ASN 48 HB3 -0.05 0.12 -0.05 -0.04 2.79 2.77 1u5sA3 ASN 48 HD21 0.03 0.07 -0.10 -0.04 7.03 7.00 1u5sA3 ASN 48 HD22 0.04 0.13 -0.06 -0.04 7.74 7.80 1u5sA3 ALA 49 H 0.01 0.75 0.44 -0.55 8.40 9.05 1u5sA3 ALA 49 HA 0.01 0.05 0.41 -0.75 4.34 4.06 1u5sA3 ALA 49 HB3 0.02 -0.02 0.16 -0.04 1.41 1.53 1u5sA3 ARG 50 H 0.02 -0.04 -0.78 -0.55 8.46 7.11 1u5sA3 ARG 50 HA 0.02 0.08 0.38 -0.75 4.34 4.07 1u5sA3 ARG 50 HB2 0.04 -0.08 0.02 -0.04 1.90 1.85 1u5sA3 ARG 50 HB3 0.03 0.05 0.03 -0.04 1.80 1.87 1u5sA3 ARG 50 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 1u5sA3 ARG 50 HG3 0.04 -0.04 0.01 -0.04 1.67 1.64 1u5sA3 ARG 50 HD2 0.07 0.01 0.01 -0.04 3.22 3.26 1u5sA3 ARG 50 HD3 0.07 0.00 0.02 -0.04 3.22 3.27 1u5sA3 GLY 51 H 0.01 0.63 -0.73 -0.55 8.43 7.79 1u5sA3 GLY 51 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 1u5sA3 GLY 51 HA3 0.01 0.10 0.68 -0.51 4.01 4.29 1u5sA3 GLN 52 H 0.01 0.23 0.23 -0.55 8.47 8.39 1u5sA3 GLN 52 HA 0.01 0.20 0.81 -0.75 4.36 4.62 1u5sA3 GLN 52 HB2 0.02 0.07 0.09 -0.04 2.15 2.28 1u5sA3 GLN 52 HB3 0.02 -0.04 -0.18 -0.04 2.02 1.78 1u5sA3 GLN 52 HG2 0.01 -0.11 -0.26 -0.04 2.40 2.00 1u5sA3 GLN 52 HG3 0.02 0.12 -0.01 -0.04 2.39 2.47 1u5sA3 GLN 52 HE21 0.03 0.13 0.08 -0.04 6.97 7.17 1u5sA3 GLN 52 HE22 0.04 -0.03 0.08 -0.04 7.69 7.74 1u5sA3 VAL 53 H 0.01 0.24 0.20 -0.55 8.24 8.14 1u5sA3 VAL 53 HA -0.00 0.26 0.97 -0.75 4.13 4.60 1u5sA3 VAL 53 HB 0.01 0.02 -0.05 -0.04 2.12 2.06 1u5sA3 VAL 53 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.72 1u5sA3 VAL 53 HG23 0.01 0.00 -0.24 -0.04 0.95 0.68 1u5sA3 GLY 54 H 0.01 0.36 0.10 -0.55 8.43 8.35 1u5sA3 GLY 54 HA2 0.03 -0.02 0.04 -0.51 4.01 3.56 1u5sA3 GLY 54 HA3 0.01 0.12 -0.41 -0.51 4.01 3.22 1u5sA3 LEU 55 H 0.06 1.00 0.32 -0.55 8.37 9.20 1u5sA3 LEU 55 HA 0.12 0.26 0.54 -0.75 4.35 4.52 1u5sA3 LEU 55 HB2 0.17 0.09 0.17 -0.04 1.64 2.04 1u5sA3 LEU 55 HB3 0.34 -0.09 -0.03 -0.04 1.64 1.82 1u5sA3 LEU 55 HG 0.37 -0.04 -0.06 -0.04 1.64 1.87 1u5sA3 LEU 55 HD13 0.28 -0.03 -0.41 -0.04 0.93 0.73 1u5sA3 LEU 55 HD23 0.13 0.04 -0.07 -0.04 0.89 0.95 1u5sA3 VAL 56 H 0.06 0.08 0.31 -0.55 8.24 8.14 1u5sA3 VAL 56 HA -0.36 0.13 0.65 -0.75 4.13 3.80 1u5sA3 VAL 56 HB -0.16 0.12 -0.35 -0.04 2.12 1.68 1u5sA3 VAL 56 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.69 1u5sA3 VAL 56 HG23 -0.14 0.01 -0.04 -0.04 0.95 0.74 1u5sA3 PRO 57 HA -0.10 0.06 0.32 -0.51 4.44 4.21 1u5sA3 PRO 57 HB2 -0.44 -0.08 0.12 -0.04 2.28 1.84 1u5sA3 PRO 57 HB3 -0.30 0.10 0.07 -0.04 2.02 1.85 1u5sA3 PRO 57 HG2 -2.02 0.06 0.10 -0.04 2.03 0.12 1u5sA3 PRO 57 HG3 -0.94 0.07 0.07 -0.04 2.03 1.19 1u5sA3 PRO 57 HD2 -0.78 0.16 0.20 -0.04 3.68 3.21 1u5sA3 PRO 57 HD3 -0.94 0.13 0.12 -0.04 3.65 2.92 1u5sA3 LYS 58 H -0.33 0.33 0.27 -0.55 8.42 8.14 1u5sA3 LYS 58 HA -0.55 0.07 0.34 -0.75 4.32 3.43 1u5sA3 LYS 58 HB2 -3.04 -0.01 0.14 -0.04 1.87 -1.08 1u5sA3 LYS 58 HB3 -1.76 0.13 0.19 -0.04 1.79 0.31 1u5sA3 LYS 58 HG2 -0.47 -0.05 -0.03 -0.04 1.46 0.86 1u5sA3 LYS 58 HG3 -0.61 -0.01 -0.25 -0.04 1.46 0.55 1u5sA3 LYS 58 HD2 -0.60 -0.04 0.01 -0.04 1.69 1.02 1u5sA3 LYS 58 HD3 -0.50 0.14 0.04 -0.04 1.68 1.32 1u5sA3 LYS 58 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.98 1u5sA3 LYS 58 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.83 1u5sA3 ASN 59 H -0.12 -0.10 -1.17 -0.55 8.53 6.59 1u5sA3 ASN 59 HA -0.07 0.24 0.77 -0.75 4.76 4.95 1u5sA3 ASN 59 HB2 0.09 -0.05 -0.03 -0.04 2.88 2.85 1u5sA3 ASN 59 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 1u5sA3 ASN 59 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 1u5sA3 ASN 59 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.67 1u5sA3 TYR 60 H 0.14 0.62 -0.02 -0.55 8.29 8.48 1u5sA3 TYR 60 HA 0.12 0.11 0.60 -0.75 4.56 4.64 1u5sA3 TYR 60 HB2 -0.05 0.17 0.12 -0.04 3.06 3.26 1u5sA3 TYR 60 HB3 0.12 -0.07 0.17 -0.04 2.98 3.16 1u5sA3 TYR 60 HD2 -0.15 -0.08 -0.11 -0.04 7.15 6.76 1u5sA3 TYR 60 HE2 -0.17 -0.01 -0.03 -0.04 6.85 6.60 1u5sA3 VAL 61 H 0.05 0.23 -0.62 -0.55 8.24 7.35 1u5sA3 VAL 61 HA 0.06 0.09 0.66 -0.75 4.13 4.19 1u5sA3 VAL 61 HB 0.09 0.01 -0.20 -0.04 2.12 1.97 1u5sA3 VAL 61 HG13 0.19 0.04 -0.29 -0.04 0.97 0.87 1u5sA3 VAL 61 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 1u5sA3 VAL 62 H 0.04 0.34 0.16 -0.55 8.24 8.22 1u5sA3 VAL 62 HA 0.04 0.20 0.83 -0.75 4.13 4.45 1u5sA3 VAL 62 HB 0.00 0.01 -0.00 -0.04 2.12 2.09 1u5sA3 VAL 62 HG13 0.02 -0.04 -0.01 -0.04 0.97 0.90 1u5sA3 VAL 62 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 1u5sA3 VAL 63 H 0.07 0.15 0.17 -0.55 8.24 8.09 1u5sA3 VAL 63 HA 0.13 0.31 0.93 -0.75 4.13 4.74 1u5sA3 VAL 63 HB 0.13 -0.05 0.13 -0.04 2.12 2.29 1u5sA3 VAL 63 HG13 0.22 -0.04 -0.09 -0.04 0.97 1.02 1u5sA3 VAL 63 HG23 0.24 0.02 -0.10 -0.04 0.95 1.07 1u5sA3 LEU 64 H 0.09 0.53 0.19 -0.55 8.37 8.62 1u5sA3 LEU 64 HA 0.05 0.16 0.80 -0.75 4.35 4.60 1u5sA3 LEU 64 HB2 0.04 -0.13 0.09 -0.04 1.64 1.59 1u5sA3 LEU 64 HB3 0.02 -0.00 -0.03 -0.04 1.64 1.59 1u5sA3 LEU 64 HG 0.04 -0.01 -0.29 -0.04 1.64 1.35 1u5sA3 LEU 64 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 1u5sA3 LEU 64 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1u5sA3 SER 65 H 0.04 -0.10 0.14 -0.55 8.46 7.98 1u5sA3 SER 65 HA -0.01 0.07 0.43 -0.75 4.49 4.22 1u5sA3 SER 65 HB2 -0.05 -0.44 -0.38 -0.04 3.95 3.04 1u5sA3 SER 65 HB3 -0.11 0.24 -0.38 -0.04 3.93 3.64 1u5sA3 ASP 66 H -0.05 0.13 0.18 -0.55 8.40 8.11 1u5sA3 ASP 66 HA 0.05 0.14 0.73 -0.75 4.63 4.79 1u5sA3 ASP 66 HB2 0.10 -0.05 -0.04 -0.04 2.71 2.68 1u5sA3 ASP 66 HB3 0.09 0.11 -0.25 -0.04 2.70 2.61 1u5sA3 GLY 67 H 0.15 0.12 0.09 -0.55 8.43 8.24 1u5sA3 GLY 67 HA2 -0.05 0.12 0.64 -0.51 4.01 4.21 1u5sA3 GLY 67 HA3 0.02 0.00 0.35 -0.51 4.01 3.87 1u5sA3 PRO 68 HA 0.02 0.03 0.35 -0.51 4.44 4.33 1u5sA3 PRO 68 HB2 0.03 0.01 0.16 -0.04 2.28 2.44 1u5sA3 PRO 68 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 1u5sA3 PRO 68 HG2 0.06 0.06 0.11 -0.04 2.03 2.21 1u5sA3 PRO 68 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 1u5sA3 PRO 68 HD2 0.12 -0.05 0.19 -0.04 3.68 3.90 1u5sA3 PRO 68 HD3 0.07 0.14 0.19 -0.04 3.65 4.00 1u5sA3 ALA 69 H 0.02 0.27 0.23 -0.55 8.40 8.37 1u5sA3 ALA 69 HA 0.03 0.16 0.78 -0.75 4.34 4.56 1u5sA3 ALA 69 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1u5sA3 LEU 70 H 0.03 0.29 -0.12 -0.55 8.37 8.04 1u5sA3 LEU 70 HA 0.04 0.11 0.62 -0.75 4.35 4.36 1u5sA3 LEU 70 HB2 0.04 0.04 0.11 -0.04 1.64 1.79 1u5sA3 LEU 70 HB3 0.06 0.01 -0.02 -0.04 1.64 1.65 1u5sA3 LEU 70 HG 0.03 -0.06 -0.15 -0.04 1.64 1.41 1u5sA3 LEU 70 HD13 0.03 0.02 -0.02 -0.04 0.93 0.91 1u5sA3 LEU 70 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 1u5sA3 HIS 71 H 0.08 0.30 0.10 -0.55 8.41 8.34 1u5sA3 HIS 71 HA 0.00 0.03 0.19 -0.75 4.63 4.10 1u5sA3 HIS 71 HB2 0.00 -0.05 -0.14 -0.04 3.26 3.04 1u5sA3 HIS 71 HB3 0.01 0.18 -0.07 -0.04 3.20 3.28 1u5sA3 HIS 71 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.91 1u5sA3 HIS 71 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71