============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 10 1.000 -0.740 4.553 -5.984 -99.200 -91.000 PHE 29 1.000 -4.697 -3.809 0.934 -99.200 -91.000 HIS 33 0.900 4.408 1.289 3.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr4A6 ARG 1 HA 0.01 -0.31 0.22 -0.75 4.34 3.50 1mr4A6 ARG 1 HB2 0.01 -0.05 0.01 -0.04 1.90 1.82 1mr4A6 ARG 1 HB3 0.00 0.06 -0.02 -0.04 1.80 1.80 1mr4A6 ARG 1 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 1mr4A6 ARG 1 HG3 0.01 0.02 -0.32 -0.04 1.67 1.34 1mr4A6 ARG 1 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 1mr4A6 ARG 1 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 1mr4A6 GLU 2 H 0.03 -0.01 -0.46 -0.55 8.60 7.62 1mr4A6 GLU 2 HA 0.06 -0.11 0.06 -0.75 4.29 3.55 1mr4A6 GLU 2 HB2 0.03 -0.03 -0.38 -0.04 2.09 1.67 1mr4A6 GLU 2 HB3 0.03 0.10 0.23 -0.04 1.99 2.31 1mr4A6 GLU 2 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 1mr4A6 GLU 2 HG3 0.06 -0.03 -0.05 -0.04 2.34 2.27 1mr4A6 CYS 3 H 0.06 0.55 0.19 -0.55 8.50 8.75 1mr4A6 CYS 3 HA 0.04 0.15 0.64 -0.75 4.58 4.66 1mr4A6 CYS 3 HB2 0.06 -0.03 0.08 -0.04 2.97 3.03 1mr4A6 CYS 3 HB3 0.04 0.04 0.06 -0.04 2.97 3.07 1mr4A6 LYS 4 H 0.04 0.14 0.17 -0.55 8.42 8.21 1mr4A6 LYS 4 HA 0.02 0.28 0.66 -0.75 4.32 4.53 1mr4A6 LYS 4 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 1mr4A6 LYS 4 HB3 -0.01 -0.06 -0.09 -0.04 1.79 1.59 1mr4A6 LYS 4 HG2 0.06 -0.04 -0.06 -0.04 1.46 1.37 1mr4A6 LYS 4 HG3 0.01 0.02 -0.19 -0.04 1.46 1.26 1mr4A6 LYS 4 HD2 0.10 -0.01 -0.13 -0.04 1.69 1.60 1mr4A6 LYS 4 HD3 0.06 -0.04 -0.44 -0.04 1.68 1.22 1mr4A6 LYS 4 HE2 0.04 -0.08 0.10 -0.04 2.99 3.00 1mr4A6 LYS 4 HE3 0.05 -0.05 0.00 -0.04 2.99 2.94 1mr4A6 THR 5 H -0.04 0.61 0.25 -0.55 8.28 8.55 1mr4A6 THR 5 HA 0.02 0.04 0.65 -0.75 4.39 4.35 1mr4A6 THR 5 HB 0.37 0.00 -0.03 -0.04 4.32 4.62 1mr4A6 THR 5 HG23 0.13 0.01 -0.03 -0.04 1.22 1.28 1mr4A6 GLU 6 H -0.02 0.13 0.09 -0.55 8.60 8.25 1mr4A6 GLU 6 HA -0.15 0.17 0.48 -0.75 4.29 4.04 1mr4A6 GLU 6 HB2 -0.04 0.02 -0.08 -0.04 2.09 1.95 1mr4A6 GLU 6 HB3 -0.05 -0.05 -0.02 -0.04 1.99 1.84 1mr4A6 GLU 6 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1mr4A6 GLU 6 HG3 0.00 0.02 -0.08 -0.04 2.34 2.23 1mr4A6 SER 7 H -0.18 0.71 0.41 -0.55 8.46 8.85 1mr4A6 SER 7 HA -0.09 0.06 0.57 -0.75 4.49 4.28 1mr4A6 SER 7 HB2 -0.31 0.09 0.16 -0.04 3.95 3.85 1mr4A6 SER 7 HB3 -0.07 -0.05 0.25 -0.04 3.93 4.02 1mr4A6 ASN 8 H 0.06 0.20 0.24 -0.55 8.53 8.48 1mr4A6 ASN 8 HA 0.05 0.15 0.47 -0.75 4.76 4.67 1mr4A6 ASN 8 HB2 0.06 -0.03 0.10 -0.04 2.88 2.97 1mr4A6 ASN 8 HB3 0.04 0.04 0.02 -0.04 2.79 2.85 1mr4A6 ASN 8 HD21 0.03 -0.01 0.00 -0.04 7.03 7.01 1mr4A6 ASN 8 HD22 0.04 0.00 0.01 -0.04 7.74 7.74 1mr4A6 THR 9 H 0.07 -0.04 -0.12 -0.55 8.28 7.65 1mr4A6 THR 9 HA 0.05 0.10 0.33 -0.75 4.39 4.12 1mr4A6 THR 9 HB 0.09 -0.02 -0.08 -0.04 4.32 4.27 1mr4A6 THR 9 HG23 0.06 0.02 -0.01 -0.04 1.22 1.24 1mr4A6 PHE 10 H 0.16 -0.04 -0.57 -0.55 8.34 7.34 1mr4A6 PHE 10 HA -0.02 0.06 0.40 -0.75 4.62 4.30 1mr4A6 PHE 10 HB2 -0.06 -0.11 0.11 -0.04 3.15 3.05 1mr4A6 PHE 10 HB3 -0.04 0.15 0.11 -0.04 3.06 3.24 1mr4A6 PHE 10 HD2 -0.03 0.16 -0.03 -0.04 7.28 7.33 1mr4A6 PHE 10 HE2 -0.02 -0.00 -0.39 -0.04 7.38 6.92 1mr4A6 PHE 10 HZ -0.02 -0.15 0.02 -0.04 7.32 7.12 1mr4A6 PRO 11 HA -0.13 0.09 0.34 -0.51 4.44 4.22 1mr4A6 PRO 11 HB2 -0.30 -0.01 -0.06 -0.04 2.28 1.88 1mr4A6 PRO 11 HB3 -0.19 0.03 0.10 -0.04 2.02 1.92 1mr4A6 PRO 11 HG2 -0.89 -0.04 0.04 -0.04 2.03 1.10 1mr4A6 PRO 11 HG3 -0.31 0.03 0.07 -0.04 2.03 1.78 1mr4A6 PRO 11 HD2 -0.62 -0.01 0.21 -0.04 3.68 3.22 1mr4A6 PRO 11 HD3 -0.18 0.23 0.21 -0.04 3.65 3.87 1mr4A6 GLY 12 H -0.50 0.06 -0.37 -0.55 8.43 7.06 1mr4A6 GLY 12 HA2 -0.01 0.14 0.35 -0.51 4.01 3.98 1mr4A6 GLY 12 HA3 -0.06 -0.06 0.41 -0.51 4.01 3.79 1mr4A6 ILE 13 H -0.00 0.10 0.10 -0.55 8.25 7.90 1mr4A6 ILE 13 HA 0.08 0.22 0.53 -0.75 4.18 4.25 1mr4A6 ILE 13 HB 0.02 -0.05 0.10 -0.04 1.89 1.92 1mr4A6 ILE 13 HG12 0.02 0.00 0.05 -0.04 1.49 1.52 1mr4A6 ILE 13 HG13 0.03 0.04 0.09 -0.04 1.21 1.33 1mr4A6 ILE 13 HG23 0.04 0.00 -0.17 -0.04 0.93 0.77 1mr4A6 ILE 13 HD13 0.00 -0.03 0.08 -0.04 0.88 0.89 1mr4A6 CYS 14 H 0.11 0.68 0.22 -0.55 8.50 8.96 1mr4A6 CYS 14 HA 0.43 -0.00 0.46 -0.75 4.58 4.72 1mr4A6 CYS 14 HB2 -0.03 -0.14 -0.49 -0.04 2.97 2.26 1mr4A6 CYS 14 HB3 0.00 0.02 -0.17 -0.04 2.97 2.78 1mr4A6 ILE 15 H 0.22 0.02 0.18 -0.55 8.25 8.11 1mr4A6 ILE 15 HA 0.05 0.24 0.90 -0.75 4.18 4.62 1mr4A6 ILE 15 HB 0.09 -0.06 0.08 -0.04 1.89 1.97 1mr4A6 ILE 15 HG12 0.08 0.15 -0.41 -0.04 1.49 1.27 1mr4A6 ILE 15 HG13 0.03 -0.01 -0.08 -0.04 1.21 1.11 1mr4A6 ILE 15 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 1mr4A6 ILE 15 HD13 0.03 0.01 -0.11 -0.04 0.88 0.78 1mr4A6 THR 16 H 0.12 0.06 0.19 -0.55 8.28 8.11 1mr4A6 THR 16 HA 0.02 0.24 0.89 -0.75 4.39 4.79 1mr4A6 THR 16 HB 0.03 -0.01 0.03 -0.04 4.32 4.32 1mr4A6 THR 16 HG23 0.03 0.07 -0.05 -0.04 1.22 1.23 1mr4A6 LYS 17 H 0.00 0.22 0.16 -0.55 8.42 8.24 1mr4A6 LYS 17 HA -0.05 0.02 0.42 -0.75 4.32 3.95 1mr4A6 LYS 17 HB2 0.00 0.00 0.16 -0.04 1.87 1.99 1mr4A6 LYS 17 HB3 -0.00 0.07 0.13 -0.04 1.79 1.94 1mr4A6 LYS 17 HG2 -0.00 0.03 0.08 -0.04 1.46 1.53 1mr4A6 LYS 17 HG3 0.01 0.03 0.11 -0.04 1.46 1.58 1mr4A6 LYS 17 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 1mr4A6 LYS 17 HD3 -0.01 -0.12 -0.35 -0.04 1.68 1.16 1mr4A6 LYS 17 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 1mr4A6 LYS 17 HE3 0.00 0.02 0.14 -0.04 2.99 3.11 1mr4A6 PRO 18 HA 0.01 0.09 0.34 -0.51 4.44 4.37 1mr4A6 PRO 18 HB2 0.03 0.06 0.05 -0.04 2.28 2.38 1mr4A6 PRO 18 HB3 0.02 0.07 0.06 -0.04 2.02 2.13 1mr4A6 PRO 18 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 1mr4A6 PRO 18 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1mr4A6 PRO 18 HD2 0.02 -0.02 0.07 -0.04 3.68 3.71 1mr4A6 PRO 18 HD3 0.01 0.12 0.18 -0.04 3.65 3.92 1mr4A6 PRO 19 HA 0.10 0.12 0.41 -0.51 4.44 4.56 1mr4A6 PRO 19 HB2 0.40 0.04 -0.03 -0.04 2.28 2.65 1mr4A6 PRO 19 HB3 0.14 0.08 0.06 -0.04 2.02 2.26 1mr4A6 PRO 19 HG2 0.12 0.02 0.02 -0.04 2.03 2.15 1mr4A6 PRO 19 HG3 0.07 0.08 0.01 -0.04 2.03 2.15 1mr4A6 PRO 19 HD2 0.07 0.20 -0.40 -0.04 3.68 3.50 1mr4A6 PRO 19 HD3 0.05 0.11 -0.00 -0.04 3.65 3.76 1mr4A6 CYS 20 H -0.02 0.31 -0.31 -0.55 8.50 7.93 1mr4A6 CYS 20 HA -0.69 0.03 0.39 -0.75 4.58 3.55 1mr4A6 CYS 20 HB2 -0.57 0.01 0.07 -0.04 2.97 2.43 1mr4A6 CYS 20 HB3 -0.21 0.13 0.16 -0.04 2.97 3.01 1mr4A6 ARG 21 H -0.07 0.88 -0.09 -0.55 8.46 8.63 1mr4A6 ARG 21 HA -0.07 -0.04 0.19 -0.75 4.34 3.67 1mr4A6 ARG 21 HB2 -0.02 0.12 0.05 -0.04 1.90 2.01 1mr4A6 ARG 21 HB3 -0.00 0.08 -0.08 -0.04 1.80 1.75 1mr4A6 ARG 21 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 1mr4A6 ARG 21 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.60 1mr4A6 ARG 21 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 1mr4A6 ARG 21 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1mr4A6 LYS 22 H 0.01 0.33 -0.47 -0.55 8.42 7.73 1mr4A6 LYS 22 HA 0.03 0.05 0.37 -0.75 4.32 4.01 1mr4A6 LYS 22 HB2 0.04 0.08 0.14 -0.04 1.87 2.09 1mr4A6 LYS 22 HB3 0.08 0.20 0.17 -0.04 1.79 2.19 1mr4A6 LYS 22 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.42 1mr4A6 LYS 22 HG3 0.04 -0.00 -0.09 -0.04 1.46 1.37 1mr4A6 LYS 22 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1mr4A6 LYS 22 HD3 0.03 -0.00 0.05 -0.04 1.68 1.71 1mr4A6 LYS 22 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1mr4A6 LYS 22 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 1mr4A6 ALA 23 H 0.05 0.45 -0.22 -0.55 8.40 8.13 1mr4A6 ALA 23 HA 0.08 0.07 0.36 -0.75 4.34 4.10 1mr4A6 ALA 23 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 1mr4A6 CYS 24 H -0.07 0.47 -0.23 -0.55 8.50 8.12 1mr4A6 CYS 24 HA -0.10 -0.05 0.33 -0.75 4.58 4.01 1mr4A6 CYS 24 HB2 -0.03 0.16 -0.08 -0.04 2.97 2.98 1mr4A6 CYS 24 HB3 -0.07 -0.06 -0.01 -0.04 2.97 2.80 1mr4A6 ILE 25 H 0.04 0.56 -0.28 -0.55 8.25 8.03 1mr4A6 ILE 25 HA 0.08 0.05 0.27 -0.75 4.18 3.83 1mr4A6 ILE 25 HB 0.04 0.06 0.08 -0.04 1.89 2.03 1mr4A6 ILE 25 HG12 0.04 0.02 -0.03 -0.04 1.49 1.48 1mr4A6 ILE 25 HG13 0.03 0.23 0.00 -0.04 1.21 1.43 1mr4A6 ILE 25 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1mr4A6 ILE 25 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.74 1mr4A6 SER 26 H 0.06 0.40 -0.27 -0.55 8.46 8.12 1mr4A6 SER 26 HA 0.05 0.00 0.40 -0.75 4.49 4.19 1mr4A6 SER 26 HB2 0.07 0.05 0.10 -0.04 3.95 4.12 1mr4A6 SER 26 HB3 0.05 -0.08 0.07 -0.04 3.93 3.92 1mr4A6 GLU 27 H 0.14 0.22 -0.58 -0.55 8.60 7.83 1mr4A6 GLU 27 HA 0.08 0.09 0.62 -0.75 4.29 4.32 1mr4A6 GLU 27 HB2 0.27 0.15 0.11 -0.04 2.09 2.58 1mr4A6 GLU 27 HB3 0.47 -0.31 0.21 -0.04 1.99 2.31 1mr4A6 GLU 27 HG2 0.13 0.01 0.01 -0.04 2.34 2.45 1mr4A6 GLU 27 HG3 0.33 -0.10 0.03 -0.04 2.34 2.56 1mr4A6 LYS 28 H -0.07 0.04 0.02 -0.55 8.42 7.85 1mr4A6 LYS 28 HA -0.07 0.28 0.83 -0.75 4.32 4.62 1mr4A6 LYS 28 HB2 -0.32 -0.08 0.11 -0.04 1.87 1.54 1mr4A6 LYS 28 HB3 -0.18 -0.00 0.17 -0.04 1.79 1.74 1mr4A6 LYS 28 HG2 -0.06 0.13 -0.05 -0.04 1.46 1.44 1mr4A6 LYS 28 HG3 -0.07 -0.08 -0.37 -0.04 1.46 0.91 1mr4A6 LYS 28 HD2 -0.09 -0.01 0.00 -0.04 1.69 1.56 1mr4A6 LYS 28 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 1mr4A6 LYS 28 HE2 -0.15 -0.02 -0.00 -0.04 2.99 2.78 1mr4A6 LYS 28 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1mr4A6 PHE 29 H 0.16 0.42 -0.11 -0.55 8.34 8.25 1mr4A6 PHE 29 HA -0.00 0.05 0.91 -0.75 4.62 4.82 1mr4A6 PHE 29 HB2 -0.01 0.05 0.02 -0.04 3.15 3.16 1mr4A6 PHE 29 HB3 -0.01 0.20 0.05 -0.04 3.06 3.26 1mr4A6 PHE 29 HD2 -0.01 0.08 -0.31 -0.04 7.28 7.00 1mr4A6 PHE 29 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 1mr4A6 PHE 29 HZ -0.01 -0.01 -0.11 -0.04 7.32 7.15 1mr4A6 THR 30 H 0.22 0.29 0.32 -0.55 8.28 8.56 1mr4A6 THR 30 HA 0.07 0.15 0.65 -0.75 4.39 4.51 1mr4A6 THR 30 HB 0.05 0.10 -0.04 -0.04 4.32 4.39 1mr4A6 THR 30 HG23 0.07 0.00 -0.06 -0.04 1.22 1.20 1mr4A6 ASP 31 H 0.08 0.29 0.35 -0.55 8.40 8.58 1mr4A6 ASP 31 HA 0.02 0.24 0.86 -0.75 4.63 5.00 1mr4A6 ASP 31 HB2 0.04 0.03 -0.11 -0.04 2.71 2.63 1mr4A6 ASP 31 HB3 0.06 -0.00 0.04 -0.04 2.70 2.75 1mr4A6 GLY 32 H 0.03 0.30 0.24 -0.55 8.43 8.46 1mr4A6 GLY 32 HA2 -0.13 0.24 0.58 -0.51 4.01 4.18 1mr4A6 GLY 32 HA3 -0.17 0.02 0.24 -0.51 4.01 3.59 1mr4A6 HIS 33 H -0.39 0.48 0.12 -0.55 8.41 8.08 1mr4A6 HIS 33 HA -0.11 -0.01 0.38 -0.75 4.63 4.14 1mr4A6 HIS 33 HB2 -0.06 -0.03 0.12 -0.04 3.26 3.26 1mr4A6 HIS 33 HB3 -0.06 0.17 0.08 -0.04 3.20 3.35 1mr4A6 HIS 33 HD2 -0.04 0.25 -0.28 -0.04 6.97 6.84 1mr4A6 HIS 33 HE1 -0.03 0.01 -0.17 -0.04 7.75 7.51 1mr4A6 CYS 34 H 0.05 0.15 0.08 -0.55 8.50 8.23 1mr4A6 CYS 34 HA -0.12 0.18 0.78 -0.75 4.58 4.67 1mr4A6 CYS 34 HB2 0.01 0.01 0.01 -0.04 2.97 2.96 1mr4A6 CYS 34 HB3 -0.01 0.12 -0.03 -0.04 2.97 3.00 1mr4A6 SER 35 H -0.08 0.43 0.40 -0.55 8.46 8.66 1mr4A6 SER 35 HA 0.03 0.07 0.55 -0.75 4.49 4.39 1mr4A6 SER 35 HB2 -0.08 0.02 0.15 -0.04 3.95 4.00 1mr4A6 SER 35 HB3 -0.04 0.23 0.35 -0.04 3.93 4.43 1mr4A6 LYS 36 H 0.04 0.16 0.14 -0.55 8.42 8.21 1mr4A6 LYS 36 HA 0.02 0.19 0.53 -0.75 4.32 4.30 1mr4A6 LYS 36 HB2 0.01 0.02 0.20 -0.04 1.87 2.07 1mr4A6 LYS 36 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1mr4A6 LYS 36 HG2 0.02 0.03 0.05 -0.04 1.46 1.51 1mr4A6 LYS 36 HG3 0.04 -0.08 0.11 -0.04 1.46 1.49 1mr4A6 LYS 36 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1mr4A6 LYS 36 HD3 0.01 0.00 -0.26 -0.04 1.68 1.39 1mr4A6 LYS 36 HE2 0.01 0.02 0.10 -0.04 2.99 3.07 1mr4A6 LYS 36 HE3 0.01 0.00 0.03 -0.04 2.99 2.98 1mr4A6 ILE 37 H 0.01 0.07 -0.95 -0.55 8.25 6.83 1mr4A6 ILE 37 HA 0.00 0.19 0.69 -0.75 4.18 4.31 1mr4A6 ILE 37 HB 0.00 -0.11 0.01 -0.04 1.89 1.75 1mr4A6 ILE 37 HG12 0.01 -0.07 -0.53 -0.04 1.49 0.86 1mr4A6 ILE 37 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.09 1mr4A6 ILE 37 HG23 0.00 0.00 -0.10 -0.04 0.93 0.80 1mr4A6 ILE 37 HD13 0.01 0.05 0.06 -0.04 0.88 0.96 1mr4A6 LEU 38 H -0.00 0.01 0.07 -0.55 8.37 7.89 1mr4A6 LEU 38 HA 0.00 0.24 0.93 -0.75 4.35 4.76 1mr4A6 LEU 38 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 1mr4A6 LEU 38 HB3 -0.00 0.03 0.01 -0.04 1.64 1.64 1mr4A6 LEU 38 HG -0.00 -0.06 -0.17 -0.04 1.64 1.37 1mr4A6 LEU 38 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1mr4A6 LEU 38 HD23 0.00 0.06 -0.06 -0.04 0.89 0.85 1mr4A6 ARG 39 H 0.01 0.20 0.09 -0.55 8.46 8.21 1mr4A6 ARG 39 HA 0.00 0.24 0.67 -0.75 4.34 4.50 1mr4A6 ARG 39 HB2 0.01 0.04 0.11 -0.04 1.90 2.03 1mr4A6 ARG 39 HB3 0.02 -0.03 0.24 -0.04 1.80 1.99 1mr4A6 ARG 39 HG2 0.04 -0.08 0.18 -0.04 1.67 1.77 1mr4A6 ARG 39 HG3 0.02 0.06 0.07 -0.04 1.67 1.78 1mr4A6 ARG 39 HD2 0.02 -0.05 0.06 -0.04 3.22 3.20 1mr4A6 ARG 39 HD3 0.02 0.07 0.03 -0.04 3.22 3.30 1mr4A6 ARG 40 H -0.02 0.47 -0.50 -0.55 8.46 7.86 1mr4A6 ARG 40 HA 0.05 0.27 0.92 -0.75 4.34 4.82 1mr4A6 ARG 40 HB2 -0.02 -0.06 -0.09 -0.04 1.90 1.68 1mr4A6 ARG 40 HB3 -0.04 0.00 -0.11 -0.04 1.80 1.62 1mr4A6 ARG 40 HG2 0.02 -0.03 -0.23 -0.04 1.67 1.39 1mr4A6 ARG 40 HG3 0.01 0.01 -0.10 -0.04 1.67 1.55 1mr4A6 ARG 40 HD2 0.08 -0.12 0.06 -0.04 3.22 3.20 1mr4A6 ARG 40 HD3 0.09 0.12 -0.09 -0.04 3.22 3.30 1mr4A6 CYS 41 H -0.07 0.31 0.14 -0.55 8.50 8.34 1mr4A6 CYS 41 HA -0.36 0.12 0.53 -0.75 4.58 4.12 1mr4A6 CYS 41 HB2 -1.41 0.02 0.10 -0.04 2.97 1.64 1mr4A6 CYS 41 HB3 -0.43 0.04 0.30 -0.04 2.97 2.83 1mr4A6 LEU 42 H -0.32 0.67 0.51 -0.55 8.37 8.68 1mr4A6 LEU 42 HA -0.25 0.04 0.41 -0.75 4.35 3.79 1mr4A6 LEU 42 HB2 -0.26 -0.05 0.10 -0.04 1.64 1.39 1mr4A6 LEU 42 HB3 -0.80 -0.00 0.07 -0.04 1.64 0.87 1mr4A6 LEU 42 HG -0.20 0.04 -0.20 -0.04 1.64 1.24 1mr4A6 LEU 42 HD13 -0.09 -0.00 -0.21 -0.04 0.93 0.58 1mr4A6 LEU 42 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 1mr4A6 CYS 43 H -0.39 0.60 0.38 -0.55 8.50 8.55 1mr4A6 CYS 43 HA -0.33 0.04 0.88 -0.75 4.58 4.41 1mr4A6 CYS 43 HB2 -1.45 0.12 0.16 -0.04 2.97 1.75 1mr4A6 CYS 43 HB3 -1.28 0.03 0.06 -0.04 2.97 1.74 1mr4A6 THR 44 H -0.05 0.54 0.20 -0.55 8.28 8.42 1mr4A6 THR 44 HA 0.12 0.57 0.82 -0.75 4.39 5.15 1mr4A6 THR 44 HB 0.09 -0.04 -0.13 -0.04 4.32 4.19 1mr4A6 THR 44 HG23 0.11 0.03 -0.29 -0.04 1.22 1.04 1mr4A6 LYS 45 H 0.19 0.50 0.30 -0.55 8.42 8.85 1mr4A6 LYS 45 HA 0.11 0.18 0.93 -0.75 4.32 4.79 1mr4A6 LYS 45 HB2 -0.21 0.35 0.25 -0.04 1.87 2.23 1mr4A6 LYS 45 HB3 -0.20 -0.06 -0.06 -0.04 1.79 1.44 1mr4A6 LYS 45 HG2 -0.07 -0.16 -0.14 -0.04 1.46 1.04 1mr4A6 LYS 45 HG3 -0.37 0.09 -0.04 -0.04 1.46 1.10 1mr4A6 LYS 45 HD2 0.45 0.05 -0.09 -0.04 1.69 2.06 1mr4A6 LYS 45 HD3 0.14 -0.08 0.24 -0.04 1.68 1.94 1mr4A6 LYS 45 HE2 0.12 0.00 -0.27 -0.04 2.99 2.80 1mr4A6 LYS 45 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.86 1mr4A6 PRO 46 HA 0.01 -0.19 0.53 -0.51 4.44 4.27 1mr4A6 PRO 46 HB2 -0.01 0.09 0.24 -0.04 2.28 2.56 1mr4A6 PRO 46 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1mr4A6 PRO 46 HG2 -0.02 0.10 0.06 -0.04 2.03 2.12 1mr4A6 PRO 46 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 1mr4A6 PRO 46 HD2 -0.03 0.28 0.10 -0.04 3.68 4.00 1mr4A6 PRO 46 HD3 0.03 0.10 0.02 -0.04 3.65 3.77 1mr4A6 CYS 47 H -0.00 0.54 0.06 -0.55 8.50 8.56 1mr4A6 CYS 47 HA -0.03 0.17 0.39 -0.75 4.58 4.35 1mr4A6 CYS 47 HB2 -0.03 0.01 0.03 -0.04 2.97 2.93 1mr4A6 CYS 47 HB3 -0.03 -0.01 -0.02 -0.04 2.97 2.87