============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 2 0.840 10.106 5.910 4.547 -99.200 -91.000 PHE 11 1.000 0.753 26.543 9.494 -99.200 -91.000 TYR 13 0.840 -1.532 32.385 1.590 -99.200 -91.000 HIS 22 0.900 16.170 39.438 -4.447 -99.200 -91.000 TYR 26 0.840 6.211 27.320 -9.621 -99.200 -91.000 PHE 27 1.000 8.147 23.740 -2.145 -99.200 -91.000 TYR 28 0.840 1.225 24.742 -7.315 -99.200 -91.000 PHE 40 1.000 6.649 32.652 -5.820 -99.200 -91.000 TRP 56 1.040 1.919 39.021 -5.679 -99.200 -91.000 TRP6 56 1.020 3.756 37.761 -4.901 -99.200 -91.000 TYR 60 0.840 6.705 37.489 -8.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4pB1 PRO 2 HA -0.00 0.04 0.13 -0.51 4.44 4.10 1u4pB1 TYR 3 H 0.21 0.11 0.10 -0.55 8.29 8.16 1u4pB1 TYR 3 HA -0.00 0.10 0.54 -0.75 4.56 4.44 1u4pB1 TYR 3 HB2 -0.00 -0.01 0.06 -0.04 3.06 3.06 1u4pB1 TYR 3 HB3 -0.00 -0.09 0.10 -0.04 2.98 2.94 1u4pB1 TYR 3 HD2 -0.00 -0.01 0.06 -0.04 7.15 7.16 1u4pB1 TYR 3 HE2 -0.00 0.01 0.01 -0.04 6.85 6.83 1u4pB1 SER 4 H 0.12 0.13 0.17 -0.55 8.46 8.33 1u4pB1 SER 4 HA 0.04 0.14 0.36 -0.75 4.49 4.28 1u4pB1 SER 4 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 1u4pB1 SER 4 HB3 0.04 0.01 0.14 -0.04 3.93 4.08 1u4pB1 SER 5 H 0.10 -0.06 -0.33 -0.55 8.46 7.63 1u4pB1 SER 5 HA 0.03 0.24 0.65 -0.75 4.49 4.66 1u4pB1 SER 5 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 1u4pB1 SER 5 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1u4pB1 ASP 6 H 0.09 0.40 -0.41 -0.55 8.40 7.93 1u4pB1 ASP 6 HA 0.03 0.04 0.65 -0.75 4.63 4.60 1u4pB1 ASP 6 HB2 0.07 0.13 0.04 -0.04 2.71 2.91 1u4pB1 ASP 6 HB3 0.05 0.03 0.08 -0.04 2.70 2.83 1u4pB1 THR 7 H 0.03 0.02 0.13 -0.55 8.28 7.91 1u4pB1 THR 7 HA 0.03 0.11 0.39 -0.75 4.39 4.17 1u4pB1 THR 7 HB 0.04 0.01 0.03 -0.04 4.32 4.36 1u4pB1 THR 7 HG23 0.02 0.00 0.04 -0.04 1.22 1.25 1u4pB1 THR 8 H 0.04 0.27 0.18 -0.55 8.28 8.22 1u4pB1 THR 8 HA 0.02 0.16 0.66 -0.75 4.39 4.48 1u4pB1 THR 8 HB 0.02 0.12 -0.16 -0.04 4.32 4.27 1u4pB1 THR 8 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 1u4pB1 PRO 9 HA 0.08 0.05 0.61 -0.51 4.44 4.67 1u4pB1 PRO 9 HB2 0.17 0.04 -0.06 -0.04 2.28 2.38 1u4pB1 PRO 9 HB3 0.12 0.03 0.06 -0.04 2.02 2.18 1u4pB1 PRO 9 HG2 0.23 -0.02 0.10 -0.04 2.03 2.29 1u4pB1 PRO 9 HG3 0.13 0.06 0.02 -0.04 2.03 2.21 1u4pB1 PRO 9 HD2 0.02 0.10 0.22 -0.04 3.68 3.97 1u4pB1 PRO 9 HD3 0.02 0.15 0.09 -0.04 3.65 3.88 1u4pB1 CYS 10 H 0.06 0.20 0.24 -0.55 8.50 8.46 1u4pB1 CYS 10 HA -0.07 0.19 0.92 -0.75 4.58 4.87 1u4pB1 CYS 10 HB2 0.01 -0.00 0.04 -0.04 2.97 2.97 1u4pB1 CYS 10 HB3 -0.43 -0.00 0.04 -0.04 2.97 2.54 1u4pB1 CYS 11 H -0.32 0.24 0.12 -0.55 8.50 7.99 1u4pB1 CYS 11 HA -0.17 0.16 0.93 -0.75 4.58 4.74 1u4pB1 CYS 11 HB2 -0.14 0.09 -0.04 -0.04 2.97 2.83 1u4pB1 CYS 11 HB3 -0.16 -0.00 -0.11 -0.04 2.97 2.65 1u4pB1 PHE 12 H -0.03 0.13 0.19 -0.55 8.34 8.08 1u4pB1 PHE 12 HA -0.12 0.23 0.91 -0.75 4.62 4.89 1u4pB1 PHE 12 HB2 -0.04 0.00 0.03 -0.04 3.15 3.10 1u4pB1 PHE 12 HB3 -0.05 0.02 0.12 -0.04 3.06 3.10 1u4pB1 PHE 12 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 1u4pB1 PHE 12 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.28 1u4pB1 PHE 12 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 1u4pB1 ALA 13 H -0.13 0.16 0.11 -0.55 8.40 7.99 1u4pB1 ALA 13 HA -0.19 0.11 0.54 -0.75 4.34 4.05 1u4pB1 ALA 13 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1u4pB1 TYR 14 H -0.04 0.18 0.08 -0.55 8.29 7.95 1u4pB1 TYR 14 HA 0.04 0.19 0.66 -0.75 4.56 4.69 1u4pB1 TYR 14 HB2 0.05 0.01 -0.02 -0.04 3.06 3.06 1u4pB1 TYR 14 HB3 0.05 -0.05 -0.01 -0.04 2.98 2.92 1u4pB1 TYR 14 HD2 -0.02 -0.01 -0.26 -0.04 7.15 6.83 1u4pB1 TYR 14 HE2 -0.05 0.08 -0.06 -0.04 6.85 6.79 1u4pB1 ILE 15 H 0.25 0.70 0.30 -0.55 8.25 8.95 1u4pB1 ILE 15 HA 0.13 -0.02 0.48 -0.75 4.18 4.02 1u4pB1 ILE 15 HB 0.18 -0.00 0.13 -0.04 1.89 2.16 1u4pB1 ILE 15 HG12 0.06 0.14 -0.16 -0.04 1.49 1.48 1u4pB1 ILE 15 HG13 0.08 -0.08 0.07 -0.04 1.21 1.23 1u4pB1 ILE 15 HG23 0.41 0.02 -0.02 -0.04 0.93 1.31 1u4pB1 ILE 15 HD13 0.08 -0.03 -0.02 -0.04 0.88 0.87 1u4pB1 ALA 16 H 0.09 0.08 0.20 -0.55 8.40 8.21 1u4pB1 ALA 16 HA 0.15 0.09 0.51 -0.75 4.34 4.33 1u4pB1 ALA 16 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 1u4pB1 ARG 17 H -0.03 0.03 0.04 -0.55 8.46 7.94 1u4pB1 ARG 17 HA -0.23 0.16 0.63 -0.75 4.34 4.15 1u4pB1 PRO 18 HA -2.00 -0.00 0.35 -0.51 4.44 2.28 1u4pB1 PRO 18 HB2 -0.65 0.01 0.03 -0.04 2.28 1.62 1u4pB1 PRO 18 HB3 -1.64 0.02 0.02 -0.04 2.02 0.37 1u4pB1 PRO 18 HG2 -0.85 -0.00 0.08 -0.04 2.03 1.21 1u4pB1 PRO 18 HG3 -2.74 0.02 0.06 -0.04 2.03 -0.68 1u4pB1 PRO 18 HD2 -0.46 0.06 0.19 -0.04 3.68 3.43 1u4pB1 PRO 18 HD3 -0.53 0.25 0.31 -0.04 3.65 3.64 1u4pB1 LEU 19 H -0.31 0.06 0.10 -0.55 8.37 7.67 1u4pB1 LEU 19 HA -0.10 0.14 0.50 -0.75 4.35 4.13 1u4pB1 LEU 19 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 1u4pB1 LEU 19 HB3 0.03 0.00 0.05 -0.04 1.64 1.68 1u4pB1 LEU 19 HG 0.05 0.04 -0.38 -0.04 1.64 1.31 1u4pB1 LEU 19 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.90 1u4pB1 LEU 19 HD23 0.10 -0.03 -0.01 -0.04 0.89 0.91 1u4pB1 PRO 20 HA -0.17 0.04 0.43 -0.51 4.44 4.23 1u4pB1 PRO 20 HB2 -1.20 -0.05 0.12 -0.04 2.28 1.11 1u4pB1 PRO 20 HB3 -0.53 0.04 0.08 -0.04 2.02 1.58 1u4pB1 PRO 20 HG2 -0.33 0.05 0.08 -0.04 2.03 1.79 1u4pB1 PRO 20 HG3 -0.21 0.09 0.07 -0.04 2.03 1.95 1u4pB1 PRO 20 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 1u4pB1 PRO 20 HD3 -0.07 0.19 0.20 -0.04 3.65 3.92 1u4pB1 ARG 21 H -0.17 0.17 0.20 -0.55 8.46 8.10 1u4pB1 ARG 21 HA -0.33 0.10 0.34 -0.75 4.34 3.69 1u4pB1 ARG 21 HB2 -0.62 0.01 0.14 -0.04 1.90 1.39 1u4pB1 ARG 21 HB3 -0.30 -0.01 0.05 -0.04 1.80 1.50 1u4pB1 ARG 21 HG2 -0.35 0.06 -0.04 -0.04 1.67 1.30 1u4pB1 ARG 21 HG3 -0.92 -0.01 0.05 -0.04 1.67 0.75 1u4pB1 ARG 21 HD2 -0.43 0.11 -0.02 -0.04 3.22 2.83 1u4pB1 ARG 21 HD3 -1.09 -0.04 -0.01 -0.04 3.22 2.04 1u4pB1 ALA 22 H -0.16 0.02 -0.27 -0.55 8.40 7.44 1u4pB1 ALA 22 HA -0.04 0.19 0.45 -0.75 4.34 4.18 1u4pB1 ALA 22 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.37 1u4pB1 HIS 23 H -0.02 0.46 -0.49 -0.55 8.41 7.81 1u4pB1 HIS 23 HA -0.00 0.09 0.58 -0.75 4.63 4.54 1u4pB1 HIS 23 HB2 -0.01 0.30 0.06 -0.04 3.26 3.58 1u4pB1 HIS 23 HB3 0.01 -0.17 0.12 -0.04 3.20 3.13 1u4pB1 HIS 23 HD2 -0.01 0.05 -0.26 -0.04 6.97 6.71 1u4pB1 HIS 23 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 1u4pB1 ILE 24 H 0.03 0.42 -0.42 -0.55 8.25 7.72 1u4pB1 ILE 24 HA 0.11 0.08 0.80 -0.75 4.18 4.41 1u4pB1 ILE 24 HB -0.03 0.17 0.11 -0.04 1.89 2.10 1u4pB1 ILE 24 HG12 0.05 -0.06 -0.23 -0.04 1.49 1.21 1u4pB1 ILE 24 HG13 -0.02 0.05 -0.17 -0.04 1.21 1.03 1u4pB1 ILE 24 HG23 0.22 -0.03 -0.14 -0.04 0.93 0.94 1u4pB1 ILE 24 HD13 -0.46 -0.02 -0.12 -0.04 0.88 0.24 1u4pB1 LYS 25 H 0.11 0.55 0.35 -0.55 8.42 8.88 1u4pB1 LYS 25 HA 0.06 0.21 0.94 -0.75 4.32 4.78 1u4pB1 LYS 25 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 1u4pB1 LYS 25 HB3 0.05 -0.02 -0.09 -0.04 1.79 1.69 1u4pB1 LYS 25 HG2 0.08 0.13 -0.19 -0.04 1.46 1.45 1u4pB1 LYS 25 HG3 0.08 -0.04 -0.17 -0.04 1.46 1.30 1u4pB1 LYS 25 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.60 1u4pB1 LYS 25 HD3 0.04 -0.05 -0.10 -0.04 1.68 1.53 1u4pB1 LYS 25 HE2 0.06 0.31 -0.05 -0.04 2.99 3.27 1u4pB1 LYS 25 HE3 0.06 -0.06 -0.09 -0.04 2.99 2.87 1u4pB1 GLU 26 H 0.16 0.34 0.31 -0.55 8.60 8.86 1u4pB1 GLU 26 HA 0.14 0.11 0.50 -0.75 4.29 4.28 1u4pB1 GLU 26 HB2 0.10 -0.06 -0.18 -0.04 2.09 1.91 1u4pB1 GLU 26 HB3 0.10 0.01 0.07 -0.04 1.99 2.12 1u4pB1 GLU 26 HG2 0.05 0.37 0.22 -0.04 2.34 2.94 1u4pB1 GLU 26 HG3 0.04 -0.05 0.02 -0.04 2.34 2.30 1u4pB1 TYR 27 H -0.01 0.34 0.25 -0.55 8.29 8.32 1u4pB1 TYR 27 HA -0.08 0.27 0.79 -0.75 4.56 4.78 1u4pB1 TYR 27 HB2 -0.38 0.03 0.05 -0.04 3.06 2.72 1u4pB1 TYR 27 HB3 0.15 -0.01 -0.26 -0.04 2.98 2.82 1u4pB1 TYR 27 HD2 -0.21 -0.03 -0.21 -0.04 7.15 6.66 1u4pB1 TYR 27 HE2 -0.19 0.06 -0.10 -0.04 6.85 6.58 1u4pB1 PHE 28 H -0.36 0.49 0.37 -0.55 8.34 8.28 1u4pB1 PHE 28 HA -0.23 0.12 0.57 -0.75 4.62 4.34 1u4pB1 PHE 28 HB2 -0.04 0.02 0.14 -0.04 3.15 3.24 1u4pB1 PHE 28 HB3 -0.09 0.08 -0.09 -0.04 3.06 2.91 1u4pB1 PHE 28 HD2 -0.01 0.11 -0.40 -0.04 7.28 6.94 1u4pB1 PHE 28 HE2 0.01 -0.00 -0.17 -0.04 7.38 7.17 1u4pB1 PHE 28 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 1u4pB1 TYR 29 H 0.32 0.17 0.19 -0.55 8.29 8.42 1u4pB1 TYR 29 HA -0.01 0.26 1.07 -0.75 4.56 5.13 1u4pB1 TYR 29 HB2 0.07 -0.05 0.14 -0.04 3.06 3.18 1u4pB1 TYR 29 HB3 0.03 0.12 0.08 -0.04 2.98 3.17 1u4pB1 TYR 29 HD2 0.01 0.03 0.01 -0.04 7.15 7.16 1u4pB1 TYR 29 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.79 1u4pB1 THR 30 H 0.10 0.36 0.24 -0.55 8.28 8.43 1u4pB1 THR 30 HA 0.25 0.06 0.50 -0.75 4.39 4.45 1u4pB1 THR 30 HB 0.05 0.11 0.17 -0.04 4.32 4.60 1u4pB1 THR 30 HG23 0.03 -0.03 -0.15 -0.04 1.22 1.03 1u4pB1 SER 31 H 0.09 0.16 0.18 -0.55 8.46 8.34 1u4pB1 SER 31 HA 0.05 0.08 0.42 -0.75 4.49 4.28 1u4pB1 SER 31 HB2 0.03 0.09 0.15 -0.04 3.95 4.18 1u4pB1 SER 31 HB3 0.03 0.03 0.11 -0.04 3.93 4.06 1u4pB1 GLY 32 H 0.01 0.14 0.18 -0.55 8.43 8.21 1u4pB1 GLY 32 HA2 0.00 0.15 0.40 -0.51 4.01 4.06 1u4pB1 GLY 32 HA3 -0.00 0.00 0.33 -0.51 4.01 3.83 1u4pB1 LYS 33 H 0.01 -0.08 -0.52 -0.55 8.42 7.27 1u4pB1 LYS 33 HA 0.01 0.08 0.38 -0.75 4.32 4.04 1u4pB1 LYS 33 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.77 1u4pB1 LYS 33 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 1u4pB1 LYS 33 HG2 0.01 -0.10 -0.01 -0.04 1.46 1.32 1u4pB1 LYS 33 HG3 0.02 0.06 -0.01 -0.04 1.46 1.48 1u4pB1 LYS 33 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1u4pB1 LYS 33 HD3 0.01 0.03 -0.05 -0.04 1.68 1.62 1u4pB1 LYS 33 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1u4pB1 LYS 33 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1u4pB1 CYS 34 H 0.01 0.32 -0.36 -0.55 8.50 7.92 1u4pB1 CYS 34 HA 0.00 -0.01 0.40 -0.75 4.58 4.21 1u4pB1 CYS 34 HB2 -0.04 0.25 0.02 -0.04 2.97 3.16 1u4pB1 CYS 34 HB3 -0.13 -0.17 0.10 -0.04 2.97 2.74 1u4pB1 SER 35 H -0.02 0.05 0.15 -0.55 8.46 8.09 1u4pB1 SER 35 HA 0.01 0.14 0.40 -0.75 4.49 4.29 1u4pB1 SER 35 HB2 0.05 -0.01 0.08 -0.04 3.95 4.03 1u4pB1 SER 35 HB3 0.08 -0.00 0.12 -0.04 3.93 4.09 1u4pB1 ASN 36 H -0.12 0.02 -0.15 -0.55 8.53 7.73 1u4pB1 ASN 36 HA 0.00 0.23 0.96 -0.75 4.76 5.21 1u4pB1 ASN 36 HB2 -0.19 0.05 0.04 -0.04 2.88 2.73 1u4pB1 ASN 36 HB3 -0.02 0.06 -0.04 -0.04 2.79 2.75 1u4pB1 ASN 36 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.85 1u4pB1 ASN 36 HD22 0.01 0.12 -0.03 -0.04 7.74 7.80 1u4pB1 PRO 37 HA 0.03 0.14 0.51 -0.51 4.44 4.61 1u4pB1 PRO 37 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 1u4pB1 PRO 37 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1u4pB1 PRO 37 HG2 0.06 -0.05 0.09 -0.04 2.03 2.08 1u4pB1 PRO 37 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1u4pB1 PRO 37 HD2 0.09 0.04 0.24 -0.04 3.68 4.01 1u4pB1 PRO 37 HD3 0.03 0.22 0.15 -0.04 3.65 4.01 1u4pB1 ALA 38 H 0.07 0.24 0.21 -0.55 8.40 8.37 1u4pB1 ALA 38 HA -0.01 0.11 0.52 -0.75 4.34 4.20 1u4pB1 ALA 38 HB3 0.09 0.03 -0.14 -0.04 1.41 1.35 1u4pB1 VAL 39 H -0.22 0.55 0.32 -0.55 8.24 8.34 1u4pB1 VAL 39 HA -0.44 0.22 0.90 -0.75 4.13 4.05 1u4pB1 VAL 39 HB -0.55 -0.05 0.01 -0.04 2.12 1.50 1u4pB1 VAL 39 HG13 -1.05 0.00 -0.23 -0.04 0.97 -0.35 1u4pB1 VAL 39 HG23 -0.43 0.00 -0.11 -0.04 0.95 0.37 1u4pB1 VAL 40 H -0.61 0.78 0.32 -0.55 8.24 8.18 1u4pB1 VAL 40 HA -0.35 0.33 0.98 -0.75 4.13 4.34 1u4pB1 VAL 40 HB -1.71 -0.02 0.02 -0.04 2.12 0.37 1u4pB1 VAL 40 HG13 -0.25 -0.01 -0.43 -0.04 0.97 0.24 1u4pB1 VAL 40 HG23 -0.31 -0.01 -0.31 -0.04 0.95 0.28 1u4pB1 PHE 41 H -0.06 0.71 0.25 -0.55 8.34 8.68 1u4pB1 PHE 41 HA 0.03 0.22 0.94 -0.75 4.62 5.06 1u4pB1 PHE 41 HB2 0.08 -0.06 0.13 -0.04 3.15 3.26 1u4pB1 PHE 41 HB3 0.11 0.03 -0.06 -0.04 3.06 3.09 1u4pB1 PHE 41 HD2 0.09 0.06 -0.09 -0.04 7.28 7.31 1u4pB1 PHE 41 HE2 -0.28 -0.02 -0.15 -0.04 7.38 6.89 1u4pB1 PHE 41 HZ -0.27 0.03 -0.04 -0.04 7.32 7.00 1u4pB1 VAL 42 H 0.20 0.66 0.24 -0.55 8.24 8.80 1u4pB1 VAL 42 HA 0.13 0.29 0.80 -0.75 4.13 4.60 1u4pB1 VAL 42 HB 0.15 -0.11 0.10 -0.04 2.12 2.22 1u4pB1 VAL 42 HG13 0.12 0.05 -0.11 -0.04 0.97 0.98 1u4pB1 VAL 42 HG23 0.24 0.01 -0.17 -0.04 0.95 0.99 1u4pB1 THR 43 H 0.11 0.46 0.27 -0.55 8.28 8.56 1u4pB1 THR 43 HA 0.11 0.31 0.87 -0.75 4.39 4.92 1u4pB1 THR 43 HB 0.07 0.08 0.23 -0.04 4.32 4.66 1u4pB1 THR 43 HG23 0.12 0.06 -0.06 -0.04 1.22 1.30 1u4pB1 ARG 44 H 0.03 0.49 0.30 -0.55 8.46 8.73 1u4pB1 ARG 44 HA 0.03 0.14 0.53 -0.75 4.34 4.29 1u4pB1 ARG 44 HB2 -0.04 -0.03 0.12 -0.04 1.90 1.91 1u4pB1 ARG 44 HB3 -0.00 0.01 0.14 -0.04 1.80 1.90 1u4pB1 ARG 44 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 1u4pB1 ARG 44 HG3 0.05 0.14 -0.14 -0.04 1.67 1.68 1u4pB1 ARG 44 HD2 0.03 -0.05 0.05 -0.04 3.22 3.21 1u4pB1 ARG 44 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 1u4pB1 GLU 45 H 0.01 -0.02 -0.34 -0.55 8.60 7.71 1u4pB1 GLU 45 HA -0.00 0.23 0.73 -0.75 4.29 4.49 1u4pB1 GLU 45 HB2 0.00 -0.09 0.01 -0.04 2.09 1.96 1u4pB1 GLU 45 HB3 -0.00 0.05 0.12 -0.04 1.99 2.11 1u4pB1 GLU 45 HG2 -0.05 0.08 -0.05 -0.04 2.34 2.28 1u4pB1 GLU 45 HG3 -0.08 -0.06 -0.04 -0.04 2.34 2.12 1u4pB1 ASN 46 H 0.04 0.35 -0.47 -0.55 8.53 7.90 1u4pB1 ASN 46 HA 0.06 0.15 0.26 -0.75 4.76 4.48 1u4pB1 ASN 46 HB2 0.03 0.23 -0.15 -0.04 2.88 2.95 1u4pB1 ASN 46 HB3 0.04 -0.05 0.18 -0.04 2.79 2.93 1u4pB1 ASN 46 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.91 1u4pB1 ASN 46 HD22 0.02 0.02 -0.20 -0.04 7.74 7.54 1u4pB1 ARG 47 H 0.06 -0.12 -0.20 -0.55 8.46 7.65 1u4pB1 ARG 47 HA 0.06 0.16 0.55 -0.75 4.34 4.36 1u4pB1 ARG 47 HB2 0.07 -0.10 0.05 -0.04 1.90 1.87 1u4pB1 ARG 47 HB3 0.07 0.03 -0.06 -0.04 1.80 1.79 1u4pB1 ARG 47 HG2 0.04 0.06 -0.02 -0.04 1.67 1.71 1u4pB1 ARG 47 HG3 0.04 0.03 -0.12 -0.04 1.67 1.58 1u4pB1 ARG 47 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 1u4pB1 ARG 47 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.15 1u4pB1 GLN 48 H 0.08 0.20 0.07 -0.55 8.47 8.27 1u4pB1 GLN 48 HA 0.08 0.21 0.74 -0.75 4.36 4.64 1u4pB1 GLN 48 HB2 0.09 -0.03 0.17 -0.04 2.15 2.34 1u4pB1 GLN 48 HB3 0.09 -0.00 -0.06 -0.04 2.02 2.01 1u4pB1 GLN 48 HG2 0.16 0.07 -0.26 -0.04 2.40 2.32 1u4pB1 GLN 48 HG3 0.11 0.03 -0.06 -0.04 2.39 2.44 1u4pB1 GLN 48 HE21 0.23 -0.00 -0.08 -0.04 6.97 7.07 1u4pB1 GLN 48 HE22 0.26 0.02 -0.11 -0.04 7.69 7.82 1u4pB1 VAL 49 H 0.10 0.72 0.10 -0.55 8.24 8.62 1u4pB1 VAL 49 HA 0.09 0.08 0.78 -0.75 4.13 4.33 1u4pB1 VAL 49 HB 0.25 0.02 0.15 -0.04 2.12 2.49 1u4pB1 VAL 49 HG13 0.20 0.01 -0.10 -0.04 0.97 1.04 1u4pB1 VAL 49 HG23 0.12 0.00 -0.10 -0.04 0.95 0.93 1u4pB1 CYS 50 H 0.07 0.15 0.25 -0.55 8.50 8.42 1u4pB1 CYS 50 HA -0.03 0.20 0.66 -0.75 4.58 4.65 1u4pB1 CYS 50 HB2 0.07 0.11 0.30 -0.04 2.97 3.41 1u4pB1 CYS 50 HB3 0.10 -0.00 0.00 -0.04 2.97 3.02 1u4pB1 ALA 51 H -0.07 0.58 0.42 -0.55 8.40 8.79 1u4pB1 ALA 51 HA 0.10 0.06 0.90 -0.75 4.34 4.65 1u4pB1 ALA 51 HB3 -0.19 0.02 -0.05 -0.04 1.41 1.14 1u4pB1 ASN 52 H -0.39 0.18 0.14 -0.55 8.53 7.92 1u4pB1 ASN 52 HA -1.11 0.24 0.62 -0.75 4.76 3.76 1u4pB1 ASN 52 HB2 -0.87 0.06 0.11 -0.04 2.88 2.13 1u4pB1 ASN 52 HB3 -0.41 -0.07 0.18 -0.04 2.79 2.46 1u4pB1 ASN 52 HD21 -0.12 0.05 -0.01 -0.04 7.03 6.91 1u4pB1 ASN 52 HD22 -0.15 0.03 0.00 -0.04 7.74 7.57 1u4pB1 PRO 53 HA -0.26 0.08 0.31 -0.51 4.44 4.06 1u4pB1 PRO 53 HB2 -0.09 0.04 -0.06 -0.04 2.28 2.13 1u4pB1 PRO 53 HB3 -0.01 0.06 0.00 -0.04 2.02 2.03 1u4pB1 PRO 53 HG2 -0.03 0.04 -0.15 -0.04 2.03 1.85 1u4pB1 PRO 53 HG3 -0.11 -0.00 -0.09 -0.04 2.03 1.78 1u4pB1 PRO 53 HD2 -0.25 0.11 0.12 -0.04 3.68 3.62 1u4pB1 PRO 53 HD3 -0.34 0.32 0.37 -0.04 3.65 3.95 1u4pB1 GLU 54 H -0.23 0.04 -0.37 -0.55 8.60 7.50 1u4pB1 GLU 54 HA -0.11 0.18 0.53 -0.75 4.29 4.13 1u4pB1 GLU 54 HB2 -0.13 -0.04 -0.02 -0.04 2.09 1.87 1u4pB1 GLU 54 HB3 -0.08 0.01 0.03 -0.04 1.99 1.91 1u4pB1 GLU 54 HG2 -0.09 -0.05 -0.07 -0.04 2.34 2.08 1u4pB1 GLU 54 HG3 -0.06 0.02 -0.01 -0.04 2.34 2.24 1u4pB1 LYS 55 H -0.31 0.30 -0.27 -0.55 8.42 7.60 1u4pB1 LYS 55 HA -0.12 0.07 0.49 -0.75 4.32 4.01 1u4pB1 LYS 55 HB2 -0.64 0.17 0.16 -0.04 1.87 1.52 1u4pB1 LYS 55 HB3 -0.43 -0.14 0.04 -0.04 1.79 1.22 1u4pB1 LYS 55 HG2 -0.17 -0.05 0.04 -0.04 1.46 1.24 1u4pB1 LYS 55 HG3 -0.05 0.05 0.08 -0.04 1.46 1.51 1u4pB1 LYS 55 HD2 0.16 -0.01 0.07 -0.04 1.69 1.88 1u4pB1 LYS 55 HD3 -0.00 0.00 0.06 -0.04 1.68 1.69 1u4pB1 LYS 55 HE2 0.11 0.05 0.03 -0.04 2.99 3.14 1u4pB1 LYS 55 HE3 0.07 0.02 0.02 -0.04 2.99 3.06 1u4pB1 LYS 56 H -0.03 0.16 0.20 -0.55 8.42 8.20 1u4pB1 LYS 56 HA -0.05 0.15 0.39 -0.75 4.32 4.06 1u4pB1 LYS 56 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 1u4pB1 LYS 56 HB3 0.08 -0.05 0.16 -0.04 1.79 1.93 1u4pB1 LYS 56 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 1u4pB1 LYS 56 HG3 0.06 -0.01 -0.22 -0.04 1.46 1.25 1u4pB1 LYS 56 HD2 0.01 -0.03 0.07 -0.04 1.69 1.70 1u4pB1 LYS 56 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1u4pB1 LYS 56 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1u4pB1 LYS 56 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1u4pB1 TRP 57 H 0.20 0.10 -0.07 -0.55 7.97 7.65 1u4pB1 TRP 57 HA -0.05 0.11 0.38 -0.75 4.62 4.30 1u4pB1 TRP 57 HB2 -0.34 0.05 0.02 -0.04 3.23 2.93 1u4pB1 TRP 57 HB3 -0.12 0.02 0.09 -0.04 3.23 3.18 1u4pB1 TRP 57 HD1 -0.10 -0.05 0.06 -0.04 7.22 7.09 1u4pB1 TRP 57 HE1 -0.09 0.10 0.03 -0.04 10.20 10.20 1u4pB1 TRP 57 HE3 -1.82 0.01 -0.27 -0.04 7.59 5.47 1u4pB1 TRP 57 HZ2 -0.05 0.25 -0.10 -0.04 7.44 7.49 1u4pB1 TRP 57 HZ3 -0.70 0.03 -0.08 -0.04 7.13 6.34 1u4pB1 TRP 57 HH2 0.00 0.02 -0.08 -0.04 7.19 7.09 1u4pB1 VAL 58 H -1.12 0.06 -0.38 -0.55 8.24 6.25 1u4pB1 VAL 58 HA -0.69 0.03 0.33 -0.75 4.13 3.04 1u4pB1 VAL 58 HB -0.61 0.21 0.03 -0.04 2.12 1.71 1u4pB1 VAL 58 HG13 -0.42 -0.01 -0.29 -0.04 0.97 0.20 1u4pB1 VAL 58 HG23 -1.69 -0.02 -0.02 -0.04 0.95 -0.82 1u4pB1 ARG 59 H -0.24 0.55 -0.17 -0.55 8.46 8.04 1u4pB1 ARG 59 HA -0.11 0.03 0.38 -0.75 4.34 3.89 1u4pB1 ARG 59 HB2 -0.07 0.06 0.14 -0.04 1.90 1.98 1u4pB1 ARG 59 HB3 -0.04 -0.04 -0.04 -0.04 1.80 1.64 1u4pB1 ARG 59 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.53 1u4pB1 ARG 59 HG3 -0.14 0.20 -0.03 -0.04 1.67 1.67 1u4pB1 ARG 59 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.04 1u4pB1 ARG 59 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1u4pB1 GLU 60 H 0.02 0.57 -0.11 -0.55 8.60 8.54 1u4pB1 GLU 60 HA 0.05 0.05 0.41 -0.75 4.29 4.05 1u4pB1 GLU 60 HB2 0.17 0.02 0.08 -0.04 2.09 2.32 1u4pB1 GLU 60 HB3 0.11 -0.02 0.02 -0.04 1.99 2.05 1u4pB1 GLU 60 HG2 0.05 0.12 0.04 -0.04 2.34 2.51 1u4pB1 GLU 60 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.29 1u4pB1 TYR 61 H 0.22 0.45 -0.37 -0.55 8.29 8.04 1u4pB1 TYR 61 HA 0.00 0.02 0.42 -0.75 4.56 4.25 1u4pB1 TYR 61 HB2 0.03 0.11 0.22 -0.04 3.06 3.38 1u4pB1 TYR 61 HB3 -0.07 -0.05 -0.08 -0.04 2.98 2.75 1u4pB1 TYR 61 HD2 -0.31 -0.01 -0.07 -0.04 7.15 6.72 1u4pB1 TYR 61 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.71 1u4pB1 ILE 62 H 0.02 0.61 -0.02 -0.55 8.25 8.31 1u4pB1 ILE 62 HA -0.22 0.01 0.33 -0.75 4.18 3.55 1u4pB1 ILE 62 HB -0.66 -0.03 0.00 -0.04 1.89 1.16 1u4pB1 ILE 62 HG12 -0.13 0.16 0.18 -0.04 1.49 1.67 1u4pB1 ILE 62 HG13 -0.07 0.06 -0.14 -0.04 1.21 1.03 1u4pB1 ILE 62 HG23 -0.71 0.02 -0.03 -0.04 0.93 0.16 1u4pB1 ILE 62 HD13 -0.09 -0.04 -0.06 -0.04 0.88 0.65 1u4pB1 ASN 63 H 0.01 0.39 -0.38 -0.55 8.53 8.01 1u4pB1 ASN 63 HA 0.05 0.03 0.40 -0.75 4.76 4.49 1u4pB1 ASN 63 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 1u4pB1 ASN 63 HB3 0.03 -0.07 0.06 -0.04 2.79 2.77 1u4pB1 ASN 63 HD21 0.00 -0.10 -0.11 -0.04 7.03 6.78 1u4pB1 ASN 63 HD22 0.02 -0.08 -0.13 -0.04 7.74 7.51 1u4pB1 SER 64 H 0.03 0.33 -0.58 -0.55 8.46 7.69 1u4pB1 SER 64 HA 0.03 0.16 0.91 -0.75 4.49 4.83 1u4pB1 SER 64 HB2 -0.01 -0.11 0.16 -0.04 3.95 3.94 1u4pB1 SER 64 HB3 0.01 -0.05 -0.02 -0.04 3.93 3.83 1u4pB1 LEU 65 H 0.09 0.26 -0.19 -0.55 8.37 7.98 1u4pB1 LEU 65 HA 0.06 0.15 0.83 -0.75 4.35 4.63 1u4pB1 LEU 65 HB2 0.24 0.03 0.01 -0.04 1.64 1.88 1u4pB1 LEU 65 HB3 0.23 -0.12 0.02 -0.04 1.64 1.73 1u4pB1 LEU 65 HG 0.01 0.24 -0.14 -0.04 1.64 1.72 1u4pB1 LEU 65 HD13 0.21 -0.05 -0.24 -0.04 0.93 0.80 1u4pB1 LEU 65 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 1u4pB1 GLU 66 H 0.10 0.15 0.09 -0.55 8.60 8.40 1u4pB1 GLU 66 HA 0.06 0.04 0.32 -0.75 4.29 3.95 1u4pB1 GLU 66 HB2 0.10 0.21 -0.00 -0.04 2.09 2.36 1u4pB1 GLU 66 HB3 0.03 -0.04 0.20 -0.04 1.99 2.14 1u4pB1 GLU 66 HG2 0.04 -0.00 0.06 -0.04 2.34 2.40 1u4pB1 GLU 66 HG3 0.24 -0.06 -0.28 -0.04 2.34 2.19 1u4pB1 MET 67 H 0.04 0.10 -0.39 -0.55 8.47 7.68 1u4pB1 MET 67 HA 0.03 0.26 0.77 -0.75 4.52 4.82 1u4pB1 MET 67 HB2 0.02 0.03 -0.09 -0.04 2.15 2.08 1u4pB1 MET 67 HB3 0.02 -0.04 -0.00 -0.04 2.03 1.96 1u4pB1 MET 67 HG2 0.04 -0.02 -0.17 -0.04 2.63 2.44 1u4pB1 MET 67 HG3 0.05 0.29 -0.51 -0.04 2.56 2.34 1u4pB1 MET 67 HE3 0.02 -0.01 -0.15 -0.04 2.10 1.92