============================================================================= 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. PHE 9 1.000 9.044 2.024 34.946 -99.200 -91.000 TYR 11 0.840 5.320 -2.910 42.985 -99.200 -91.000 HIS 20 0.900 5.775 11.860 59.307 -99.200 -91.000 TYR 24 0.840 -5.495 5.514 47.846 -99.200 -91.000 PHE 25 1.000 -0.785 9.228 42.268 -99.200 -91.000 TYR 26 0.840 -5.581 2.079 43.454 -99.200 -91.000 PHE 38 1.000 0.445 3.826 50.292 -99.200 -91.000 TRP 54 1.040 3.116 -2.711 53.265 -99.200 -91.000 TRP6 54 1.020 3.356 -0.459 52.593 -99.200 -91.000 TYR 58 0.840 0.346 2.141 55.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4mB1 SER 4 HA -0.00 -0.05 0.19 -0.75 4.49 3.88 1u4mB1 SER 4 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.91 1u4mB1 SER 4 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 1u4mB1 SER 5 H 0.00 0.07 0.07 -0.55 8.46 8.06 1u4mB1 SER 5 HA 0.00 0.20 0.60 -0.75 4.49 4.55 1u4mB1 SER 5 HB2 0.00 -0.00 0.17 -0.04 3.95 4.08 1u4mB1 SER 5 HB3 0.00 -0.00 0.07 -0.04 3.93 3.96 1u4mB1 ASP 6 H -0.00 0.04 -0.55 -0.55 8.40 7.33 1u4mB1 ASP 6 HA 0.00 0.05 0.56 -0.75 4.63 4.48 1u4mB1 ASP 6 HB2 -0.00 -0.08 0.03 -0.04 2.71 2.61 1u4mB1 ASP 6 HB3 -0.01 0.13 -0.08 -0.04 2.70 2.70 1u4mB1 THR 7 H 0.01 0.03 0.12 -0.55 8.28 7.89 1u4mB1 THR 7 HA 0.02 0.15 0.50 -0.75 4.39 4.30 1u4mB1 THR 7 HB 0.03 -0.00 0.05 -0.04 4.32 4.35 1u4mB1 THR 7 HG23 0.02 0.00 0.03 -0.04 1.22 1.22 1u4mB1 THR 8 H 0.03 0.21 0.14 -0.55 8.28 8.11 1u4mB1 THR 8 HA 0.01 0.20 0.81 -0.75 4.39 4.65 1u4mB1 THR 8 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 1u4mB1 THR 8 HG23 0.02 0.00 -0.12 -0.04 1.22 1.09 1u4mB1 PRO 9 HA 0.06 0.06 0.63 -0.51 4.44 4.68 1u4mB1 PRO 9 HB2 0.13 0.04 -0.03 -0.04 2.28 2.38 1u4mB1 PRO 9 HB3 0.09 0.03 0.05 -0.04 2.02 2.15 1u4mB1 PRO 9 HG2 0.19 -0.02 0.13 -0.04 2.03 2.28 1u4mB1 PRO 9 HG3 0.12 0.06 0.04 -0.04 2.03 2.20 1u4mB1 PRO 9 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 1u4mB1 PRO 9 HD3 0.02 0.16 0.08 -0.04 3.65 3.87 1u4mB1 CYS 10 H 0.02 0.20 0.25 -0.55 8.50 8.42 1u4mB1 CYS 10 HA -0.10 0.18 0.86 -0.75 4.58 4.77 1u4mB1 CYS 10 HB2 -0.08 0.00 0.03 -0.04 2.97 2.88 1u4mB1 CYS 10 HB3 -0.44 -0.01 0.06 -0.04 2.97 2.53 1u4mB1 CYS 11 H -0.37 0.25 0.12 -0.55 8.50 7.95 1u4mB1 CYS 11 HA -0.25 0.16 0.99 -0.75 4.58 4.74 1u4mB1 CYS 11 HB2 -0.18 0.08 -0.03 -0.04 2.97 2.80 1u4mB1 CYS 11 HB3 -0.22 0.02 -0.07 -0.04 2.97 2.66 1u4mB1 PHE 12 H -0.09 0.14 0.18 -0.55 8.34 8.02 1u4mB1 PHE 12 HA -0.12 0.23 0.89 -0.75 4.62 4.87 1u4mB1 PHE 12 HB2 -0.05 0.00 0.03 -0.04 3.15 3.09 1u4mB1 PHE 12 HB3 -0.05 0.01 0.14 -0.04 3.06 3.12 1u4mB1 PHE 12 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 1u4mB1 PHE 12 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.28 1u4mB1 PHE 12 HZ -0.00 0.01 -0.05 -0.04 7.32 7.24 1u4mB1 ALA 13 H -0.18 0.18 0.11 -0.55 8.40 7.97 1u4mB1 ALA 13 HA -0.20 0.11 0.50 -0.75 4.34 4.01 1u4mB1 ALA 13 HB3 0.00 0.04 -0.04 -0.04 1.41 1.36 1u4mB1 TYR 14 H -0.02 0.19 0.09 -0.55 8.29 8.01 1u4mB1 TYR 14 HA 0.04 0.22 0.72 -0.75 4.56 4.78 1u4mB1 TYR 14 HB2 0.05 0.02 0.00 -0.04 3.06 3.09 1u4mB1 TYR 14 HB3 0.06 -0.06 0.02 -0.04 2.98 2.97 1u4mB1 TYR 14 HD2 -0.01 -0.01 -0.28 -0.04 7.15 6.81 1u4mB1 TYR 14 HE2 -0.04 0.07 -0.06 -0.04 6.85 6.78 1u4mB1 ILE 15 H 0.25 0.67 0.32 -0.55 8.25 8.93 1u4mB1 ILE 15 HA 0.12 -0.01 0.46 -0.75 4.18 4.00 1u4mB1 ILE 15 HB 0.17 -0.00 0.13 -0.04 1.89 2.14 1u4mB1 ILE 15 HG12 0.05 0.07 -0.12 -0.04 1.49 1.45 1u4mB1 ILE 15 HG13 0.07 -0.09 0.10 -0.04 1.21 1.25 1u4mB1 ILE 15 HG23 0.38 0.02 -0.03 -0.04 0.93 1.26 1u4mB1 ILE 15 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.85 1u4mB1 ALA 16 H 0.08 0.07 0.20 -0.55 8.40 8.20 1u4mB1 ALA 16 HA 0.11 0.09 0.45 -0.75 4.34 4.24 1u4mB1 ALA 16 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1u4mB1 ARG 17 H -0.02 0.05 -0.01 -0.55 8.46 7.92 1u4mB1 ARG 17 HA -0.18 0.22 0.92 -0.75 4.34 4.56 1u4mB1 PRO 18 HA -2.78 -0.03 0.35 -0.51 4.44 1.47 1u4mB1 PRO 18 HB2 -0.63 0.03 0.02 -0.04 2.28 1.65 1u4mB1 PRO 18 HB3 -1.39 0.02 0.04 -0.04 2.02 0.64 1u4mB1 PRO 18 HG2 -0.58 0.03 0.07 -0.04 2.03 1.51 1u4mB1 PRO 18 HG3 -1.83 -0.02 0.06 -0.04 2.03 0.20 1u4mB1 PRO 18 HD2 -0.39 0.10 0.17 -0.04 3.68 3.51 1u4mB1 PRO 18 HD3 -0.42 0.18 0.24 -0.04 3.65 3.61 1u4mB1 LEU 19 H -0.80 0.04 0.09 -0.55 8.37 7.16 1u4mB1 LEU 19 HA -0.12 0.12 0.48 -0.75 4.35 4.08 1u4mB1 LEU 19 HB2 0.06 -0.05 -0.04 -0.04 1.64 1.57 1u4mB1 LEU 19 HB3 0.05 0.10 -0.03 -0.04 1.64 1.71 1u4mB1 LEU 19 HG 0.17 -0.00 -0.04 -0.04 1.64 1.73 1u4mB1 LEU 19 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1u4mB1 LEU 19 HD23 0.24 0.01 -0.03 -0.04 0.89 1.06 1u4mB1 PRO 20 HA -0.02 0.06 0.48 -0.51 4.44 4.45 1u4mB1 PRO 20 HB2 0.07 -0.07 0.07 -0.04 2.28 2.30 1u4mB1 PRO 20 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 1u4mB1 PRO 20 HG2 0.05 0.04 0.06 -0.04 2.03 2.15 1u4mB1 PRO 20 HG3 -0.01 0.10 0.04 -0.04 2.03 2.11 1u4mB1 PRO 20 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 1u4mB1 PRO 20 HD3 -0.03 0.18 0.19 -0.04 3.65 3.95 1u4mB1 ARG 21 H -0.08 0.15 0.16 -0.55 8.46 8.14 1u4mB1 ARG 21 HA -0.38 0.12 0.35 -0.75 4.34 3.67 1u4mB1 ARG 21 HB2 -0.69 0.03 0.09 -0.04 1.90 1.28 1u4mB1 ARG 21 HB3 -0.24 -0.05 0.10 -0.04 1.80 1.57 1u4mB1 ARG 21 HG2 -0.32 0.00 -0.05 -0.04 1.67 1.27 1u4mB1 ARG 21 HG3 -0.27 0.04 -0.27 -0.04 1.67 1.14 1u4mB1 ARG 21 HD2 -0.61 -0.01 0.07 -0.04 3.22 2.63 1u4mB1 ARG 21 HD3 -1.16 -0.04 0.01 -0.04 3.22 1.99 1u4mB1 ALA 22 H -0.19 0.02 -0.17 -0.55 8.40 7.50 1u4mB1 ALA 22 HA -0.20 0.13 0.33 -0.75 4.34 3.85 1u4mB1 ALA 22 HB3 -0.39 0.00 0.03 -0.04 1.41 1.01 1u4mB1 HIS 23 H -0.13 0.20 -0.44 -0.55 8.41 7.50 1u4mB1 HIS 23 HA -0.00 0.29 0.97 -0.75 4.63 5.13 1u4mB1 HIS 23 HB2 0.00 0.05 0.07 -0.04 3.26 3.34 1u4mB1 HIS 23 HB3 0.01 -0.15 0.22 -0.04 3.20 3.23 1u4mB1 HIS 23 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.88 1u4mB1 HIS 23 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 1u4mB1 ILE 24 H -0.03 0.48 -0.26 -0.55 8.25 7.90 1u4mB1 ILE 24 HA 0.10 0.11 0.85 -0.75 4.18 4.49 1u4mB1 ILE 24 HB -0.05 0.12 0.11 -0.04 1.89 2.03 1u4mB1 ILE 24 HG12 0.10 -0.04 -0.20 -0.04 1.49 1.30 1u4mB1 ILE 24 HG13 0.01 0.05 -0.18 -0.04 1.21 1.05 1u4mB1 ILE 24 HG23 0.20 -0.02 -0.15 -0.04 0.93 0.92 1u4mB1 ILE 24 HD13 -0.20 -0.03 -0.14 -0.04 0.88 0.47 1u4mB1 LYS 25 H 0.10 0.51 0.29 -0.55 8.42 8.77 1u4mB1 LYS 25 HA 0.06 0.22 0.94 -0.75 4.32 4.78 1u4mB1 LYS 25 HB2 0.06 -0.00 0.05 -0.04 1.87 1.93 1u4mB1 LYS 25 HB3 0.06 -0.04 -0.04 -0.04 1.79 1.72 1u4mB1 LYS 25 HG2 0.09 0.07 -0.19 -0.04 1.46 1.39 1u4mB1 LYS 25 HG3 0.08 -0.01 -0.13 -0.04 1.46 1.36 1u4mB1 LYS 25 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 1u4mB1 LYS 25 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.58 1u4mB1 LYS 25 HE2 0.07 0.12 -0.14 -0.04 2.99 3.00 1u4mB1 LYS 25 HE3 0.06 -0.03 -0.10 -0.04 2.99 2.89 1u4mB1 GLU 26 H 0.15 0.28 0.24 -0.55 8.60 8.73 1u4mB1 GLU 26 HA 0.17 0.15 0.45 -0.75 4.29 4.31 1u4mB1 GLU 26 HB2 0.05 -0.00 0.21 -0.04 2.09 2.31 1u4mB1 GLU 26 HB3 0.07 0.15 -0.16 -0.04 1.99 2.02 1u4mB1 GLU 26 HG2 0.14 -0.10 -0.22 -0.04 2.34 2.12 1u4mB1 GLU 26 HG3 0.11 0.04 -0.12 -0.04 2.34 2.32 1u4mB1 TYR 27 H -0.01 0.35 0.25 -0.55 8.29 8.33 1u4mB1 TYR 27 HA -0.09 0.26 0.87 -0.75 4.56 4.85 1u4mB1 TYR 27 HB2 -0.47 0.03 0.06 -0.04 3.06 2.65 1u4mB1 TYR 27 HB3 0.12 -0.03 -0.26 -0.04 2.98 2.77 1u4mB1 TYR 27 HD2 -0.27 -0.02 -0.16 -0.04 7.15 6.66 1u4mB1 TYR 27 HE2 -0.23 0.02 -0.12 -0.04 6.85 6.48 1u4mB1 PHE 28 H -0.41 0.52 0.37 -0.55 8.34 8.27 1u4mB1 PHE 28 HA -0.39 0.09 0.52 -0.75 4.62 4.09 1u4mB1 PHE 28 HB2 -0.09 0.03 0.13 -0.04 3.15 3.17 1u4mB1 PHE 28 HB3 -0.17 0.11 -0.08 -0.04 3.06 2.87 1u4mB1 PHE 28 HD2 -0.04 0.12 -0.40 -0.04 7.28 6.91 1u4mB1 PHE 28 HE2 -0.01 0.00 -0.17 -0.04 7.38 7.15 1u4mB1 PHE 28 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 1u4mB1 TYR 29 H 0.31 0.17 0.18 -0.55 8.29 8.39 1u4mB1 TYR 29 HA -0.04 0.18 1.04 -0.75 4.56 4.99 1u4mB1 TYR 29 HB2 0.06 -0.04 0.14 -0.04 3.06 3.17 1u4mB1 TYR 29 HB3 0.02 0.12 0.11 -0.04 2.98 3.19 1u4mB1 TYR 29 HD2 0.02 0.02 0.01 -0.04 7.15 7.16 1u4mB1 TYR 29 HE2 0.10 0.00 -0.05 -0.04 6.85 6.85 1u4mB1 THR 30 H 0.06 0.37 0.20 -0.55 8.28 8.37 1u4mB1 THR 30 HA 0.24 0.05 0.42 -0.75 4.39 4.35 1u4mB1 THR 30 HB 0.03 0.07 0.15 -0.04 4.32 4.53 1u4mB1 THR 30 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.99 1u4mB1 SER 31 H 0.08 0.15 0.19 -0.55 8.46 8.33 1u4mB1 SER 31 HA 0.05 0.07 0.43 -0.75 4.49 4.29 1u4mB1 SER 31 HB2 0.03 0.09 0.16 -0.04 3.95 4.19 1u4mB1 SER 31 HB3 0.03 0.02 0.11 -0.04 3.93 4.05 1u4mB1 GLY 32 H 0.02 0.14 0.18 -0.55 8.43 8.22 1u4mB1 GLY 32 HA2 0.01 0.16 0.41 -0.51 4.01 4.07 1u4mB1 GLY 32 HA3 0.00 -0.00 0.33 -0.51 4.01 3.82 1u4mB1 LYS 33 H 0.01 -0.08 -0.46 -0.55 8.42 7.34 1u4mB1 LYS 33 HA 0.01 0.08 0.41 -0.75 4.32 4.07 1u4mB1 LYS 33 HB2 0.02 -0.05 -0.03 -0.04 1.87 1.76 1u4mB1 LYS 33 HB3 0.02 0.02 -0.04 -0.04 1.79 1.75 1u4mB1 LYS 33 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1u4mB1 LYS 33 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.33 1u4mB1 LYS 33 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1u4mB1 LYS 33 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1u4mB1 LYS 33 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1u4mB1 LYS 33 HE3 0.00 0.10 -0.00 -0.04 2.99 3.05 1u4mB1 CYS 34 H 0.01 0.28 -0.36 -0.55 8.50 7.88 1u4mB1 CYS 34 HA 0.01 -0.03 0.41 -0.75 4.58 4.21 1u4mB1 CYS 34 HB2 -0.03 0.26 0.01 -0.04 2.97 3.17 1u4mB1 CYS 34 HB3 -0.12 -0.15 0.07 -0.04 2.97 2.74 1u4mB1 SER 35 H 0.03 0.03 0.15 -0.55 8.46 8.12 1u4mB1 SER 35 HA 0.02 0.15 0.37 -0.75 4.49 4.29 1u4mB1 SER 35 HB2 0.11 -0.05 0.12 -0.04 3.95 4.08 1u4mB1 SER 35 HB3 0.06 -0.01 0.02 -0.04 3.93 3.96 1u4mB1 ASN 36 H -0.08 0.02 -0.10 -0.55 8.53 7.83 1u4mB1 ASN 36 HA 0.02 0.21 0.91 -0.75 4.76 5.15 1u4mB1 ASN 36 HB2 -0.16 0.07 0.04 -0.04 2.88 2.79 1u4mB1 ASN 36 HB3 -0.00 0.03 -0.01 -0.04 2.79 2.76 1u4mB1 ASN 36 HD21 0.14 -0.06 0.04 -0.04 7.03 7.11 1u4mB1 ASN 36 HD22 -0.23 0.47 0.26 -0.04 7.74 8.20 1u4mB1 PRO 37 HA 0.04 0.14 0.49 -0.51 4.44 4.60 1u4mB1 PRO 37 HB2 0.03 -0.03 0.01 -0.04 2.28 2.25 1u4mB1 PRO 37 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 1u4mB1 PRO 37 HG2 0.07 -0.06 0.09 -0.04 2.03 2.09 1u4mB1 PRO 37 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1u4mB1 PRO 37 HD2 0.09 0.03 0.23 -0.04 3.68 3.99 1u4mB1 PRO 37 HD3 0.04 0.23 0.18 -0.04 3.65 4.05 1u4mB1 ALA 38 H 0.07 0.26 0.22 -0.55 8.40 8.40 1u4mB1 ALA 38 HA 0.05 0.11 0.58 -0.75 4.34 4.33 1u4mB1 ALA 38 HB3 0.06 0.03 -0.13 -0.04 1.41 1.33 1u4mB1 VAL 39 H -0.16 0.58 0.36 -0.55 8.24 8.47 1u4mB1 VAL 39 HA -0.43 0.19 0.95 -0.75 4.13 4.09 1u4mB1 VAL 39 HB -0.52 -0.05 0.00 -0.04 2.12 1.52 1u4mB1 VAL 39 HG13 -0.99 0.00 -0.23 -0.04 0.97 -0.29 1u4mB1 VAL 39 HG23 -0.42 -0.00 -0.12 -0.04 0.95 0.37 1u4mB1 VAL 40 H -0.62 0.85 0.36 -0.55 8.24 8.28 1u4mB1 VAL 40 HA -0.33 0.32 1.01 -0.75 4.13 4.38 1u4mB1 VAL 40 HB -1.78 -0.01 0.06 -0.04 2.12 0.34 1u4mB1 VAL 40 HG13 -0.27 -0.01 -0.36 -0.04 0.97 0.28 1u4mB1 VAL 40 HG23 -0.37 -0.01 -0.27 -0.04 0.95 0.25 1u4mB1 PHE 41 H -0.03 0.67 0.27 -0.55 8.34 8.70 1u4mB1 PHE 41 HA 0.04 0.22 0.97 -0.75 4.62 5.09 1u4mB1 PHE 41 HB2 0.10 -0.04 0.12 -0.04 3.15 3.29 1u4mB1 PHE 41 HB3 0.13 0.03 -0.04 -0.04 3.06 3.14 1u4mB1 PHE 41 HD2 0.12 0.06 -0.09 -0.04 7.28 7.33 1u4mB1 PHE 41 HE2 -0.32 -0.03 -0.17 -0.04 7.38 6.81 1u4mB1 PHE 41 HZ -0.29 0.08 -0.03 -0.04 7.32 7.05 1u4mB1 VAL 42 H 0.20 0.64 0.28 -0.55 8.24 8.81 1u4mB1 VAL 42 HA 0.12 0.32 0.92 -0.75 4.13 4.74 1u4mB1 VAL 42 HB 0.14 -0.09 0.08 -0.04 2.12 2.21 1u4mB1 VAL 42 HG13 0.11 0.04 -0.15 -0.04 0.97 0.93 1u4mB1 VAL 42 HG23 0.20 0.01 -0.21 -0.04 0.95 0.91 1u4mB1 THR 43 H 0.11 0.46 0.27 -0.55 8.28 8.57 1u4mB1 THR 43 HA 0.11 0.32 0.94 -0.75 4.39 5.01 1u4mB1 THR 43 HB 0.08 0.06 0.22 -0.04 4.32 4.64 1u4mB1 THR 43 HG23 0.10 0.05 -0.02 -0.04 1.22 1.31 1u4mB1 ARG 44 H 0.09 0.56 0.30 -0.55 8.46 8.86 1u4mB1 ARG 44 HA 0.06 0.10 0.41 -0.75 4.34 4.15 1u4mB1 ARG 44 HB2 0.07 -0.04 0.13 -0.04 1.90 2.03 1u4mB1 ARG 44 HB3 0.05 0.02 0.07 -0.04 1.80 1.90 1u4mB1 ARG 44 HG2 0.09 0.03 -0.10 -0.04 1.67 1.65 1u4mB1 ARG 44 HG3 0.12 0.03 0.03 -0.04 1.67 1.81 1u4mB1 ARG 44 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 1u4mB1 ARG 44 HD3 0.05 -0.02 0.02 -0.04 3.22 3.24 1u4mB1 LYS 45 H 0.03 0.02 -0.37 -0.55 8.42 7.55 1u4mB1 LYS 45 HA 0.02 0.21 0.69 -0.75 4.32 4.48 1u4mB1 LYS 45 HB2 0.01 -0.07 0.04 -0.04 1.87 1.81 1u4mB1 LYS 45 HB3 0.01 0.03 0.15 -0.04 1.79 1.93 1u4mB1 LYS 45 HG2 -0.01 0.07 0.00 -0.04 1.46 1.48 1u4mB1 LYS 45 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.28 1u4mB1 LYS 45 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1u4mB1 LYS 45 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1u4mB1 LYS 45 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1u4mB1 LYS 45 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.94 1u4mB1 ASN 46 H 0.05 0.56 -0.52 -0.55 8.53 8.08 1u4mB1 ASN 46 HA 0.06 0.13 0.26 -0.75 4.76 4.46 1u4mB1 ASN 46 HB2 0.03 0.16 -0.20 -0.04 2.88 2.83 1u4mB1 ASN 46 HB3 0.05 -0.05 0.16 -0.04 2.79 2.90 1u4mB1 ASN 46 HD21 0.03 -0.00 -0.07 -0.04 7.03 6.95 1u4mB1 ASN 46 HD22 0.03 0.00 -0.17 -0.04 7.74 7.55 1u4mB1 ARG 47 H 0.06 -0.08 -0.27 -0.55 8.46 7.62 1u4mB1 ARG 47 HA 0.05 0.14 0.58 -0.75 4.34 4.36 1u4mB1 ARG 47 HB2 0.04 0.05 0.01 -0.04 1.90 1.96 1u4mB1 ARG 47 HB3 0.06 -0.09 0.05 -0.04 1.80 1.77 1u4mB1 ARG 47 HG2 0.06 0.01 -0.26 -0.04 1.67 1.44 1u4mB1 ARG 47 HG3 0.05 0.03 0.02 -0.04 1.67 1.73 1u4mB1 ARG 47 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 1u4mB1 ARG 47 HD3 0.05 0.00 -0.06 -0.04 3.22 3.18 1u4mB1 GLN 48 H 0.06 0.18 0.12 -0.55 8.47 8.28 1u4mB1 GLN 48 HA 0.07 0.23 0.84 -0.75 4.36 4.74 1u4mB1 GLN 48 HB2 0.07 -0.03 0.17 -0.04 2.15 2.32 1u4mB1 GLN 48 HB3 0.06 -0.00 -0.07 -0.04 2.02 1.97 1u4mB1 GLN 48 HG2 0.14 0.04 -0.22 -0.04 2.40 2.32 1u4mB1 GLN 48 HG3 0.10 0.06 -0.05 -0.04 2.39 2.46 1u4mB1 GLN 48 HE21 0.19 -0.00 -0.07 -0.04 6.97 7.04 1u4mB1 GLN 48 HE22 0.22 0.02 -0.10 -0.04 7.69 7.79 1u4mB1 VAL 49 H 0.10 0.73 0.20 -0.55 8.24 8.72 1u4mB1 VAL 49 HA 0.08 0.11 0.85 -0.75 4.13 4.42 1u4mB1 VAL 49 HB 0.22 0.02 0.14 -0.04 2.12 2.46 1u4mB1 VAL 49 HG13 0.19 0.00 -0.12 -0.04 0.97 1.00 1u4mB1 VAL 49 HG23 0.11 0.00 -0.11 -0.04 0.95 0.91 1u4mB1 CYS 50 H 0.07 0.14 0.24 -0.55 8.50 8.40 1u4mB1 CYS 50 HA -0.02 0.23 0.72 -0.75 4.58 4.76 1u4mB1 CYS 50 HB2 0.04 0.07 0.30 -0.04 2.97 3.34 1u4mB1 CYS 50 HB3 0.04 0.01 0.06 -0.04 2.97 3.04 1u4mB1 ALA 51 H -0.01 0.64 0.44 -0.55 8.40 8.92 1u4mB1 ALA 51 HA 0.17 0.06 0.90 -0.75 4.34 4.72 1u4mB1 ALA 51 HB3 -0.06 0.01 -0.07 -0.04 1.41 1.24 1u4mB1 ASN 52 H -0.33 0.17 0.13 -0.55 8.53 7.96 1u4mB1 ASN 52 HA -1.02 0.25 0.62 -0.75 4.76 3.86 1u4mB1 ASN 52 HB2 -1.05 0.06 0.10 -0.04 2.88 1.95 1u4mB1 ASN 52 HB3 -0.41 -0.07 0.18 -0.04 2.79 2.45 1u4mB1 ASN 52 HD21 -0.14 0.05 -0.02 -0.04 7.03 6.88 1u4mB1 ASN 52 HD22 -0.21 0.03 -0.00 -0.04 7.74 7.51 1u4mB1 PRO 53 HA -0.23 0.06 0.27 -0.51 4.44 4.03 1u4mB1 PRO 53 HB2 -0.07 0.04 -0.06 -0.04 2.28 2.15 1u4mB1 PRO 53 HB3 0.01 0.06 -0.01 -0.04 2.02 2.04 1u4mB1 PRO 53 HG2 -0.01 0.05 -0.17 -0.04 2.03 1.86 1u4mB1 PRO 53 HG3 -0.08 0.00 -0.10 -0.04 2.03 1.81 1u4mB1 PRO 53 HD2 -0.22 0.12 0.12 -0.04 3.68 3.65 1u4mB1 PRO 53 HD3 -0.27 0.32 0.40 -0.04 3.65 4.06 1u4mB1 GLU 54 H -0.22 0.04 -0.42 -0.55 8.60 7.46 1u4mB1 GLU 54 HA -0.11 0.16 0.49 -0.75 4.29 4.08 1u4mB1 LYS 55 H -0.29 0.41 -0.23 -0.55 8.42 7.77 1u4mB1 LYS 55 HA -0.12 0.06 0.47 -0.75 4.32 3.98 1u4mB1 LYS 56 H -0.04 0.16 0.20 -0.55 8.42 8.19 1u4mB1 LYS 56 HA -0.07 0.16 0.43 -0.75 4.32 4.09 1u4mB1 LYS 56 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 1u4mB1 LYS 56 HB3 0.06 -0.05 0.17 -0.04 1.79 1.92 1u4mB1 LYS 56 HG2 0.05 -0.02 -0.18 -0.04 1.46 1.26 1u4mB1 LYS 56 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1u4mB1 LYS 56 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1u4mB1 LYS 56 HD3 0.03 -0.01 0.01 -0.04 1.68 1.68 1u4mB1 LYS 56 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1u4mB1 LYS 56 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1u4mB1 TRP 57 H 0.17 0.13 -0.03 -0.55 7.97 7.69 1u4mB1 TRP 57 HA -0.11 0.09 0.36 -0.75 4.62 4.21 1u4mB1 TRP 57 HB2 -0.39 0.05 0.05 -0.04 3.23 2.90 1u4mB1 TRP 57 HB3 -0.15 0.03 0.10 -0.04 3.23 3.17 1u4mB1 TRP 57 HD1 -0.10 -0.02 0.04 -0.04 7.22 7.09 1u4mB1 TRP 57 HE1 -0.08 0.12 -0.07 -0.04 10.20 10.13 1u4mB1 TRP 57 HE3 -1.64 0.01 -0.25 -0.04 7.59 5.67 1u4mB1 TRP 57 HZ2 -0.03 0.15 -0.17 -0.04 7.44 7.35 1u4mB1 TRP 57 HZ3 -0.77 0.06 -0.09 -0.04 7.13 6.30 1u4mB1 TRP 57 HH2 0.01 0.06 -0.08 -0.04 7.19 7.14 1u4mB1 VAL 58 H -1.04 0.08 -0.53 -0.55 8.24 6.20 1u4mB1 VAL 58 HA -0.78 0.03 0.32 -0.75 4.13 2.95 1u4mB1 VAL 58 HB -0.59 0.27 -0.00 -0.04 2.12 1.75 1u4mB1 VAL 58 HG13 -0.37 -0.01 -0.32 -0.04 0.97 0.22 1u4mB1 VAL 58 HG23 -1.61 -0.02 -0.08 -0.04 0.95 -0.80 1u4mB1 ARG 59 H -0.24 0.48 -0.14 -0.55 8.46 8.01 1u4mB1 ARG 59 HA -0.11 0.03 0.40 -0.75 4.34 3.90 1u4mB1 GLU 60 H -0.01 0.52 -0.18 -0.55 8.60 8.37 1u4mB1 GLU 60 HA 0.05 0.03 0.41 -0.75 4.29 4.03 1u4mB1 GLU 60 HB2 0.20 0.07 0.11 -0.04 2.09 2.42 1u4mB1 GLU 60 HB3 0.13 -0.03 0.01 -0.04 1.99 2.06 1u4mB1 GLU 60 HG2 0.05 -0.02 -0.00 -0.04 2.34 2.32 1u4mB1 GLU 60 HG3 0.04 0.35 0.04 -0.04 2.34 2.74 1u4mB1 TYR 61 H 0.23 0.58 -0.15 -0.55 8.29 8.40 1u4mB1 TYR 61 HA -0.01 0.01 0.39 -0.75 4.56 4.19 1u4mB1 TYR 61 HB2 -0.01 0.12 0.15 -0.04 3.06 3.27 1u4mB1 TYR 61 HB3 -0.14 -0.02 -0.07 -0.04 2.98 2.70 1u4mB1 TYR 61 HD2 -0.33 -0.05 -0.07 -0.04 7.15 6.66 1u4mB1 TYR 61 HE2 -0.04 0.01 -0.14 -0.04 6.85 6.64 1u4mB1 ILE 62 H 0.03 0.52 -0.24 -0.55 8.25 8.00 1u4mB1 ILE 62 HA -0.38 0.01 0.35 -0.75 4.18 3.40 1u4mB1 ILE 62 HB -0.15 0.12 0.16 -0.04 1.89 1.98 1u4mB1 ILE 62 HG12 -1.18 -0.06 -0.06 -0.04 1.49 0.15 1u4mB1 ILE 62 HG13 -0.26 0.17 0.01 -0.04 1.21 1.08 1u4mB1 ILE 62 HG23 -0.23 -0.01 -0.18 -0.04 0.93 0.47 1u4mB1 ILE 62 HD13 -0.31 -0.03 -0.11 -0.04 0.88 0.39 1u4mB1 ASN 63 H -0.01 0.64 -0.08 -0.55 8.53 8.53 1u4mB1 ASN 63 HA 0.02 0.01 0.36 -0.75 4.76 4.40 1u4mB1 ASN 63 HB2 0.02 0.10 0.16 -0.04 2.88 3.13 1u4mB1 ASN 63 HB3 0.02 -0.05 0.02 -0.04 2.79 2.74 1u4mB1 ASN 63 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1u4mB1 ASN 63 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.65 1u4mB1 SER 64 H 0.03 0.54 -0.31 -0.55 8.46 8.17 1u4mB1 SER 64 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 1u4mB1 SER 64 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 1u4mB1 SER 64 HB3 -0.03 0.16 0.17 -0.04 3.93 4.19 1u4mB1 LEU 65 H 0.04 0.58 -0.10 -0.55 8.37 8.34 1u4mB1 LEU 65 HA 0.08 0.03 0.46 -0.75 4.35 4.16 1u4mB1 LEU 65 HB2 0.18 0.08 0.11 -0.04 1.64 1.96 1u4mB1 LEU 65 HB3 0.29 -0.06 0.03 -0.04 1.64 1.87 1u4mB1 LEU 65 HG 0.07 0.11 0.00 -0.04 1.64 1.78 1u4mB1 LEU 65 HD13 0.34 -0.06 -0.24 -0.04 0.93 0.94 1u4mB1 LEU 65 HD23 0.10 0.00 -0.14 -0.04 0.89 0.81 1u4mB1 GLU 66 H 0.08 0.39 -0.42 -0.55 8.60 8.10 1u4mB1 GLU 66 HA 0.12 0.06 0.58 -0.75 4.29 4.30 1u4mB1 GLU 66 HB2 0.07 0.11 0.14 -0.04 2.09 2.37 1u4mB1 GLU 66 HB3 0.08 -0.07 0.02 -0.04 1.99 1.98 1u4mB1 GLU 66 HG2 0.18 0.17 -0.05 -0.04 2.34 2.60 1u4mB1 GLU 66 HG3 0.13 -0.09 -0.06 -0.04 2.34 2.27 1u4mB1 MET 67 H 0.04 0.37 -0.17 -0.55 8.47 8.16 1u4mB1 MET 67 HA 0.03 0.05 0.55 -0.75 4.52 4.40 1u4mB1 MET 67 HB2 0.02 0.09 0.10 -0.04 2.15 2.32 1u4mB1 MET 67 HB3 0.02 -0.07 0.09 -0.04 2.03 2.02 1u4mB1 MET 67 HG2 0.03 0.35 0.06 -0.04 2.63 3.03 1u4mB1 MET 67 HG3 0.02 -0.10 -0.01 -0.04 2.56 2.43 1u4mB1 MET 67 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 1u4mB1 SER 68 H 0.04 0.20 -0.60 -0.55 8.46 7.56 1u4mB1 SER 68 HA 0.03 0.08 0.13 -0.75 4.49 3.97 1u4mB1 SER 68 HB2 0.03 0.08 -0.23 -0.04 3.95 3.78 1u4mB1 SER 68 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88