============================================================================= 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 -1.876 3.372 -5.155 -99.200 -91.000 PHE 29 1.000 -4.271 -5.535 1.733 -99.200 -91.000 HIS 33 0.900 3.981 1.026 4.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr4A2 ARG 1 HA -0.02 -0.25 0.25 -0.75 4.34 3.56 1mr4A2 ARG 1 HB2 -0.01 -0.10 -0.01 -0.04 1.90 1.75 1mr4A2 ARG 1 HB3 -0.01 0.06 -0.02 -0.04 1.80 1.79 1mr4A2 ARG 1 HG2 0.00 -0.00 -0.43 -0.04 1.67 1.20 1mr4A2 ARG 1 HG3 -0.00 -0.02 -0.09 -0.04 1.67 1.51 1mr4A2 ARG 1 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.15 1mr4A2 ARG 1 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1mr4A2 GLU 2 H 0.00 0.03 -0.20 -0.55 8.60 7.89 1mr4A2 GLU 2 HA 0.04 -0.13 0.09 -0.75 4.29 3.54 1mr4A2 GLU 2 HB2 0.01 0.26 -0.06 -0.04 2.09 2.26 1mr4A2 GLU 2 HB3 0.02 -0.06 0.10 -0.04 1.99 2.02 1mr4A2 GLU 2 HG2 0.01 0.03 -0.25 -0.04 2.34 2.09 1mr4A2 GLU 2 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 1mr4A2 CYS 3 H 0.01 0.48 0.23 -0.55 8.50 8.68 1mr4A2 CYS 3 HA 0.03 0.16 0.69 -0.75 4.58 4.70 1mr4A2 CYS 3 HB2 -0.04 -0.05 0.15 -0.04 2.97 2.99 1mr4A2 CYS 3 HB3 0.01 0.04 -0.03 -0.04 2.97 2.95 1mr4A2 LYS 4 H 0.06 0.15 0.18 -0.55 8.42 8.26 1mr4A2 LYS 4 HA 0.12 0.32 0.74 -0.75 4.32 4.75 1mr4A2 LYS 4 HB2 0.07 0.03 0.09 -0.04 1.87 2.03 1mr4A2 LYS 4 HB3 0.05 -0.04 0.13 -0.04 1.79 1.89 1mr4A2 LYS 4 HG2 0.12 0.05 -0.15 -0.04 1.46 1.44 1mr4A2 LYS 4 HG3 0.08 -0.03 -0.06 -0.04 1.46 1.40 1mr4A2 LYS 4 HD2 0.01 0.11 -0.32 -0.04 1.69 1.44 1mr4A2 LYS 4 HD3 -0.07 -0.08 -0.13 -0.04 1.68 1.36 1mr4A2 LYS 4 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1mr4A2 LYS 4 HE3 0.02 0.03 -0.19 -0.04 2.99 2.81 1mr4A2 THR 5 H 0.17 0.91 0.34 -0.55 8.28 9.15 1mr4A2 THR 5 HA 0.07 0.05 0.68 -0.75 4.39 4.44 1mr4A2 THR 5 HB 0.64 -0.03 -0.07 -0.04 4.32 4.82 1mr4A2 THR 5 HG23 0.15 0.00 -0.01 -0.04 1.22 1.33 1mr4A2 GLU 6 H -0.00 0.13 0.13 -0.55 8.60 8.31 1mr4A2 GLU 6 HA -0.17 0.11 0.77 -0.75 4.29 4.25 1mr4A2 GLU 6 HB2 -0.05 0.10 -0.07 -0.04 2.09 2.03 1mr4A2 GLU 6 HB3 -0.09 0.04 0.08 -0.04 1.99 1.98 1mr4A2 GLU 6 HG2 -0.00 -0.03 0.13 -0.04 2.34 2.40 1mr4A2 GLU 6 HG3 -0.02 0.02 0.01 -0.04 2.34 2.32 1mr4A2 SER 7 H -0.25 0.23 0.26 -0.55 8.46 8.15 1mr4A2 SER 7 HA -0.25 0.05 0.45 -0.75 4.49 3.99 1mr4A2 SER 7 HB2 -0.32 0.05 0.05 -0.04 3.95 3.69 1mr4A2 SER 7 HB3 -0.12 0.02 0.15 -0.04 3.93 3.93 1mr4A2 ASN 8 H 0.00 0.13 0.22 -0.55 8.53 8.33 1mr4A2 ASN 8 HA 0.03 0.18 0.58 -0.75 4.76 4.79 1mr4A2 ASN 8 HB2 0.05 0.05 0.11 -0.04 2.88 3.04 1mr4A2 ASN 8 HB3 0.05 -0.04 0.11 -0.04 2.79 2.86 1mr4A2 ASN 8 HD21 0.03 -0.02 -0.11 -0.04 7.03 6.90 1mr4A2 ASN 8 HD22 0.02 -0.00 -0.06 -0.04 7.74 7.66 1mr4A2 THR 9 H 0.04 -0.01 0.01 -0.55 8.28 7.77 1mr4A2 THR 9 HA 0.02 0.13 0.42 -0.75 4.39 4.21 1mr4A2 THR 9 HB 0.03 0.04 0.01 -0.04 4.32 4.35 1mr4A2 THR 9 HG23 0.03 0.00 -0.01 -0.04 1.22 1.21 1mr4A2 PHE 10 H 0.14 -0.10 -0.56 -0.55 8.34 7.26 1mr4A2 PHE 10 HA -0.04 0.07 0.33 -0.75 4.62 4.23 1mr4A2 PHE 10 HB2 -0.08 -0.14 0.04 -0.04 3.15 2.93 1mr4A2 PHE 10 HB3 -0.06 0.16 0.02 -0.04 3.06 3.14 1mr4A2 PHE 10 HD2 -0.05 0.12 -0.14 -0.04 7.28 7.18 1mr4A2 PHE 10 HE2 -0.03 -0.05 -0.61 -0.04 7.38 6.65 1mr4A2 PHE 10 HZ -0.03 -0.32 0.01 -0.04 7.32 6.94 1mr4A2 PRO 11 HA -0.14 0.10 0.31 -0.51 4.44 4.20 1mr4A2 PRO 11 HB2 -0.34 0.01 0.17 -0.04 2.28 2.08 1mr4A2 PRO 11 HB3 -0.18 0.01 0.14 -0.04 2.02 1.95 1mr4A2 PRO 11 HG2 -0.35 -0.03 0.06 -0.04 2.03 1.68 1mr4A2 PRO 11 HG3 -0.21 0.08 0.09 -0.04 2.03 1.96 1mr4A2 PRO 11 HD2 -1.46 0.03 0.06 -0.04 3.68 2.28 1mr4A2 PRO 11 HD3 -0.33 0.14 0.20 -0.04 3.65 3.62 1mr4A2 GLY 12 H -0.01 0.86 0.03 -0.55 8.43 8.76 1mr4A2 GLY 12 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 1mr4A2 GLY 12 HA3 -0.01 -0.02 0.56 -0.51 4.01 4.03 1mr4A2 ILE 13 H 0.01 0.11 0.23 -0.55 8.25 8.05 1mr4A2 ILE 13 HA 0.08 0.16 0.50 -0.75 4.18 4.17 1mr4A2 ILE 13 HB 0.01 0.00 0.10 -0.04 1.89 1.96 1mr4A2 ILE 13 HG12 0.02 0.01 0.10 -0.04 1.49 1.59 1mr4A2 ILE 13 HG13 0.01 -0.05 0.15 -0.04 1.21 1.29 1mr4A2 ILE 13 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1mr4A2 ILE 13 HD13 0.00 -0.00 0.05 -0.04 0.88 0.88 1mr4A2 CYS 14 H 0.12 0.59 0.10 -0.55 8.50 8.77 1mr4A2 CYS 14 HA 0.64 0.04 0.48 -0.75 4.58 4.99 1mr4A2 CYS 14 HB2 -0.06 -0.12 -0.33 -0.04 2.97 2.42 1mr4A2 CYS 14 HB3 0.02 -0.05 -0.39 -0.04 2.97 2.50 1mr4A2 ILE 15 H 0.32 0.05 0.12 -0.55 8.25 8.18 1mr4A2 ILE 15 HA 0.06 0.23 0.80 -0.75 4.18 4.52 1mr4A2 ILE 15 HB 0.08 -0.08 0.12 -0.04 1.89 1.97 1mr4A2 ILE 15 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 1mr4A2 ILE 15 HG13 0.02 0.03 -0.07 -0.04 1.21 1.15 1mr4A2 ILE 15 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1mr4A2 ILE 15 HD13 -0.01 -0.03 -0.22 -0.04 0.88 0.58 1mr4A2 THR 16 H 0.12 0.07 0.13 -0.55 8.28 8.06 1mr4A2 THR 16 HA 0.03 0.21 0.51 -0.75 4.39 4.38 1mr4A2 THR 16 HB 0.03 -0.15 0.18 -0.04 4.32 4.34 1mr4A2 THR 16 HG23 0.02 0.11 0.03 -0.04 1.22 1.34 1mr4A2 LYS 17 H 0.02 0.21 0.15 -0.55 8.42 8.24 1mr4A2 LYS 17 HA -0.01 0.03 0.47 -0.75 4.32 4.06 1mr4A2 LYS 17 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1mr4A2 LYS 17 HB3 0.01 0.04 0.19 -0.04 1.79 1.99 1mr4A2 LYS 17 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 1mr4A2 LYS 17 HG3 0.01 -0.01 -0.32 -0.04 1.46 1.10 1mr4A2 LYS 17 HD2 0.01 -0.10 0.04 -0.04 1.69 1.60 1mr4A2 LYS 17 HD3 0.02 -0.02 0.11 -0.04 1.68 1.76 1mr4A2 LYS 17 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1mr4A2 LYS 17 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 1mr4A2 PRO 18 HA 0.02 0.09 0.34 -0.51 4.44 4.38 1mr4A2 PRO 18 HB2 0.03 0.06 0.04 -0.04 2.28 2.38 1mr4A2 PRO 18 HB3 0.02 0.07 0.05 -0.04 2.02 2.13 1mr4A2 PRO 18 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 1mr4A2 PRO 18 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 1mr4A2 PRO 18 HD2 0.03 0.00 0.09 -0.04 3.68 3.75 1mr4A2 PRO 18 HD3 0.02 0.12 0.19 -0.04 3.65 3.93 1mr4A2 PRO 19 HA 0.10 0.12 0.36 -0.51 4.44 4.52 1mr4A2 PRO 19 HB2 0.37 0.07 -0.06 -0.04 2.28 2.62 1mr4A2 PRO 19 HB3 0.08 0.09 0.05 -0.04 2.02 2.21 1mr4A2 PRO 19 HG2 0.20 0.04 0.02 -0.04 2.03 2.25 1mr4A2 PRO 19 HG3 0.10 0.08 0.02 -0.04 2.03 2.19 1mr4A2 PRO 19 HD2 0.06 -0.03 -0.47 -0.04 3.68 3.20 1mr4A2 PRO 19 HD3 0.05 0.18 0.01 -0.04 3.65 3.85 1mr4A2 CYS 20 H 0.08 0.28 -0.32 -0.55 8.50 8.00 1mr4A2 CYS 20 HA -0.43 0.02 0.37 -0.75 4.58 3.78 1mr4A2 CYS 20 HB2 -0.32 0.04 0.06 -0.04 2.97 2.72 1mr4A2 CYS 20 HB3 -0.12 0.12 0.11 -0.04 2.97 3.05 1mr4A2 ARG 21 H -0.02 0.84 -0.05 -0.55 8.46 8.68 1mr4A2 ARG 21 HA -0.02 -0.05 0.25 -0.75 4.34 3.75 1mr4A2 ARG 21 HB2 0.01 0.17 0.08 -0.04 1.90 2.11 1mr4A2 ARG 21 HB3 0.01 0.06 -0.08 -0.04 1.80 1.75 1mr4A2 ARG 21 HG2 0.01 -0.11 0.12 -0.04 1.67 1.64 1mr4A2 ARG 21 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1mr4A2 ARG 21 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1mr4A2 ARG 21 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 1mr4A2 LYS 22 H 0.03 0.45 -0.35 -0.55 8.42 8.00 1mr4A2 LYS 22 HA 0.03 0.05 0.39 -0.75 4.32 4.03 1mr4A2 LYS 22 HB2 0.04 0.07 0.10 -0.04 1.87 2.04 1mr4A2 LYS 22 HB3 0.07 0.10 0.13 -0.04 1.79 2.05 1mr4A2 LYS 22 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 1mr4A2 LYS 22 HG3 0.04 -0.01 -0.14 -0.04 1.46 1.30 1mr4A2 LYS 22 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 1mr4A2 LYS 22 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1mr4A2 LYS 22 HE2 0.03 0.01 0.07 -0.04 2.99 3.05 1mr4A2 LYS 22 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1mr4A2 ALA 23 H 0.08 0.52 -0.18 -0.55 8.40 8.27 1mr4A2 ALA 23 HA 0.06 0.05 0.36 -0.75 4.34 4.05 1mr4A2 ALA 23 HB3 0.17 0.02 0.06 -0.04 1.41 1.62 1mr4A2 CYS 24 H -0.07 0.54 -0.19 -0.55 8.50 8.23 1mr4A2 CYS 24 HA -0.27 -0.06 0.31 -0.75 4.58 3.81 1mr4A2 CYS 24 HB2 -0.02 0.15 -0.19 -0.04 2.97 2.88 1mr4A2 CYS 24 HB3 -0.05 -0.05 0.00 -0.04 2.97 2.82 1mr4A2 ILE 25 H 0.02 0.41 -0.40 -0.55 8.25 7.73 1mr4A2 ILE 25 HA 0.07 0.05 0.24 -0.75 4.18 3.79 1mr4A2 ILE 25 HB 0.03 0.09 0.08 -0.04 1.89 2.05 1mr4A2 ILE 25 HG12 0.04 0.05 0.02 -0.04 1.49 1.56 1mr4A2 ILE 25 HG13 0.03 0.22 0.05 -0.04 1.21 1.47 1mr4A2 ILE 25 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1mr4A2 ILE 25 HD13 0.02 -0.05 -0.06 -0.04 0.88 0.76 1mr4A2 SER 26 H 0.04 0.37 -0.25 -0.55 8.46 8.08 1mr4A2 SER 26 HA 0.04 0.02 0.41 -0.75 4.49 4.21 1mr4A2 SER 26 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 1mr4A2 SER 26 HB3 0.03 -0.07 0.05 -0.04 3.93 3.91 1mr4A2 GLU 27 H 0.09 0.28 -0.34 -0.55 8.60 8.09 1mr4A2 GLU 27 HA 0.10 0.09 0.55 -0.75 4.29 4.27 1mr4A2 GLU 27 HB2 0.30 0.05 0.18 -0.04 2.09 2.57 1mr4A2 GLU 27 HB3 0.26 -0.02 0.13 -0.04 1.99 2.32 1mr4A2 GLU 27 HG2 0.08 0.02 0.01 -0.04 2.34 2.42 1mr4A2 GLU 27 HG3 0.05 0.20 0.04 -0.04 2.34 2.60 1mr4A2 LYS 28 H 0.44 0.03 0.03 -0.55 8.42 8.36 1mr4A2 LYS 28 HA 0.05 0.28 0.71 -0.75 4.32 4.60 1mr4A2 LYS 28 HB2 -0.08 -0.09 0.08 -0.04 1.87 1.74 1mr4A2 LYS 28 HB3 -0.07 0.00 0.18 -0.04 1.79 1.86 1mr4A2 LYS 28 HG2 0.02 0.22 -0.03 -0.04 1.46 1.63 1mr4A2 LYS 28 HG3 0.04 -0.12 -0.41 -0.04 1.46 0.93 1mr4A2 LYS 28 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 1mr4A2 LYS 28 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1mr4A2 LYS 28 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1mr4A2 LYS 28 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1mr4A2 PHE 29 H 0.30 0.40 -0.05 -0.55 8.34 8.44 1mr4A2 PHE 29 HA 0.00 0.04 0.94 -0.75 4.62 4.85 1mr4A2 PHE 29 HB2 0.00 0.13 0.08 -0.04 3.15 3.32 1mr4A2 PHE 29 HB3 0.00 0.16 0.05 -0.04 3.06 3.24 1mr4A2 PHE 29 HD2 0.00 -0.15 -0.40 -0.04 7.28 6.69 1mr4A2 PHE 29 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.24 1mr4A2 PHE 29 HZ -0.00 -0.00 -0.17 -0.04 7.32 7.11 1mr4A2 THR 30 H 0.24 0.25 0.27 -0.55 8.28 8.49 1mr4A2 THR 30 HA 0.07 0.14 0.57 -0.75 4.39 4.41 1mr4A2 THR 30 HB 0.04 0.14 -0.04 -0.04 4.32 4.42 1mr4A2 THR 30 HG23 0.06 0.05 -0.04 -0.04 1.22 1.25 1mr4A2 ASP 31 H 0.11 0.38 0.36 -0.55 8.40 8.71 1mr4A2 ASP 31 HA 0.03 0.25 0.94 -0.75 4.63 5.10 1mr4A2 ASP 31 HB2 0.04 0.01 -0.07 -0.04 2.71 2.64 1mr4A2 ASP 31 HB3 0.05 0.01 0.02 -0.04 2.70 2.73 1mr4A2 GLY 32 H 0.04 0.30 0.26 -0.55 8.43 8.48 1mr4A2 GLY 32 HA2 0.07 0.22 0.66 -0.51 4.01 4.45 1mr4A2 GLY 32 HA3 -0.07 -0.01 0.19 -0.51 4.01 3.62 1mr4A2 HIS 33 H -0.16 0.57 0.19 -0.55 8.41 8.47 1mr4A2 HIS 33 HA -0.07 0.03 0.58 -0.75 4.63 4.42 1mr4A2 HIS 33 HB2 -0.04 0.03 0.05 -0.04 3.26 3.27 1mr4A2 HIS 33 HB3 -0.03 0.11 -0.10 -0.04 3.20 3.13 1mr4A2 HIS 33 HD2 -0.03 0.03 -0.18 -0.04 6.97 6.75 1mr4A2 HIS 33 HE1 -0.01 0.01 -0.15 -0.04 7.75 7.55 1mr4A2 CYS 34 H 0.01 0.13 0.09 -0.55 8.50 8.19 1mr4A2 CYS 34 HA -0.16 0.17 0.73 -0.75 4.58 4.57 1mr4A2 CYS 34 HB2 -0.04 -0.09 -0.12 -0.04 2.97 2.68 1mr4A2 CYS 34 HB3 -0.02 0.04 -0.07 -0.04 2.97 2.88 1mr4A2 SER 35 H -0.12 0.40 0.36 -0.55 8.46 8.56 1mr4A2 SER 35 HA -0.01 0.06 0.53 -0.75 4.49 4.31 1mr4A2 SER 35 HB2 -0.09 0.06 0.18 -0.04 3.95 4.06 1mr4A2 SER 35 HB3 -0.05 0.31 0.39 -0.04 3.93 4.54 1mr4A2 LYS 36 H 0.02 0.17 0.16 -0.55 8.42 8.22 1mr4A2 LYS 36 HA 0.01 0.17 0.50 -0.75 4.32 4.25 1mr4A2 LYS 36 HB2 0.02 -0.02 0.15 -0.04 1.87 1.97 1mr4A2 LYS 36 HB3 0.01 0.02 0.21 -0.04 1.79 1.99 1mr4A2 LYS 36 HG2 0.02 0.03 -0.01 -0.04 1.46 1.45 1mr4A2 LYS 36 HG3 0.04 0.04 0.07 -0.04 1.46 1.56 1mr4A2 LYS 36 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1mr4A2 LYS 36 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1mr4A2 LYS 36 HE2 0.02 0.00 0.03 -0.04 2.99 3.01 1mr4A2 LYS 36 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1mr4A2 ILE 37 H -0.00 0.10 -1.04 -0.55 8.25 6.75 1mr4A2 ILE 37 HA 0.00 0.16 0.61 -0.75 4.18 4.20 1mr4A2 ILE 37 HB -0.00 -0.10 -0.03 -0.04 1.89 1.72 1mr4A2 ILE 37 HG12 0.01 -0.03 -0.56 -0.04 1.49 0.87 1mr4A2 ILE 37 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.07 1mr4A2 ILE 37 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 1mr4A2 ILE 37 HD13 0.00 0.00 0.09 -0.04 0.88 0.94 1mr4A2 LEU 38 H -0.01 -0.02 0.04 -0.55 8.37 7.83 1mr4A2 LEU 38 HA -0.01 0.23 0.93 -0.75 4.35 4.75 1mr4A2 LEU 38 HB2 -0.03 -0.05 0.10 -0.04 1.64 1.62 1mr4A2 LEU 38 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.61 1mr4A2 LEU 38 HG -0.01 -0.07 -0.17 -0.04 1.64 1.35 1mr4A2 LEU 38 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1mr4A2 LEU 38 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.82 1mr4A2 ARG 39 H -0.00 0.19 0.09 -0.55 8.46 8.19 1mr4A2 ARG 39 HA -0.00 0.21 0.66 -0.75 4.34 4.45 1mr4A2 ARG 39 HB2 0.03 0.05 0.24 -0.04 1.90 2.18 1mr4A2 ARG 39 HB3 0.01 0.07 0.09 -0.04 1.80 1.93 1mr4A2 ARG 39 HG2 0.01 -0.01 0.15 -0.04 1.67 1.77 1mr4A2 ARG 39 HG3 0.02 -0.04 0.17 -0.04 1.67 1.77 1mr4A2 ARG 39 HD2 0.02 0.01 0.08 -0.04 3.22 3.29 1mr4A2 ARG 39 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 1mr4A2 ARG 40 H -0.04 0.57 -0.11 -0.55 8.46 8.32 1mr4A2 ARG 40 HA 0.00 0.22 0.86 -0.75 4.34 4.66 1mr4A2 ARG 40 HB2 -0.01 0.06 -0.16 -0.04 1.90 1.74 1mr4A2 ARG 40 HB3 -0.05 -0.05 -0.09 -0.04 1.80 1.57 1mr4A2 ARG 40 HG2 -0.11 0.01 -0.38 -0.04 1.67 1.15 1mr4A2 ARG 40 HG3 -0.04 0.05 0.04 -0.04 1.67 1.67 1mr4A2 ARG 40 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.02 1mr4A2 ARG 40 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1mr4A2 CYS 41 H -0.22 0.29 0.11 -0.55 8.50 8.14 1mr4A2 CYS 41 HA -0.38 0.09 0.57 -0.75 4.58 4.10 1mr4A2 CYS 41 HB2 -1.54 0.00 0.04 -0.04 2.97 1.43 1mr4A2 CYS 41 HB3 -0.85 0.05 0.20 -0.04 2.97 2.33 1mr4A2 LEU 42 H -0.37 0.75 0.37 -0.55 8.37 8.57 1mr4A2 LEU 42 HA -0.22 0.08 0.72 -0.75 4.35 4.18 1mr4A2 LEU 42 HB2 -0.85 0.17 0.22 -0.04 1.64 1.14 1mr4A2 LEU 42 HB3 -0.41 0.01 -0.01 -0.04 1.64 1.20 1mr4A2 LEU 42 HG -0.14 0.01 -0.09 -0.04 1.64 1.38 1mr4A2 LEU 42 HD13 -0.18 -0.03 -0.18 -0.04 0.93 0.51 1mr4A2 LEU 42 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1mr4A2 CYS 43 H -0.24 0.31 0.16 -0.55 8.50 8.18 1mr4A2 CYS 43 HA -0.11 0.05 0.92 -0.75 4.58 4.68 1mr4A2 CYS 43 HB2 -0.87 0.30 0.18 -0.04 2.97 2.54 1mr4A2 CYS 43 HB3 -0.68 0.03 0.09 -0.04 2.97 2.36 1mr4A2 THR 44 H 0.12 0.73 0.32 -0.55 8.28 8.90 1mr4A2 THR 44 HA 0.23 0.55 0.91 -0.75 4.39 5.33 1mr4A2 THR 44 HB 0.09 -0.05 -0.13 -0.04 4.32 4.19 1mr4A2 THR 44 HG23 0.13 0.05 -0.35 -0.04 1.22 1.01 1mr4A2 LYS 45 H 0.12 0.56 0.29 -0.55 8.42 8.84 1mr4A2 LYS 45 HA 0.04 0.13 1.05 -0.75 4.32 4.78 1mr4A2 LYS 45 HB2 -0.46 0.37 0.19 -0.04 1.87 1.94 1mr4A2 LYS 45 HB3 -1.40 -0.05 -0.03 -0.04 1.79 0.27 1mr4A2 LYS 45 HG2 -0.18 0.02 0.17 -0.04 1.46 1.43 1mr4A2 LYS 45 HG3 -0.24 -0.06 -0.10 -0.04 1.46 1.01 1mr4A2 LYS 45 HD2 -0.84 -0.01 -0.10 -0.04 1.69 0.70 1mr4A2 LYS 45 HD3 -0.29 -0.04 -0.06 -0.04 1.68 1.25 1mr4A2 LYS 45 HE2 -1.36 0.04 -0.12 -0.04 2.99 1.51 1mr4A2 LYS 45 HE3 -0.45 -0.07 -0.05 -0.04 2.99 2.37 1mr4A2 PRO 46 HA -0.02 -0.11 0.47 -0.51 4.44 4.27 1mr4A2 PRO 46 HB2 -0.03 0.06 0.25 -0.04 2.28 2.52 1mr4A2 PRO 46 HB3 -0.01 0.02 0.12 -0.04 2.02 2.12 1mr4A2 PRO 46 HG2 -0.00 0.13 0.04 -0.04 2.03 2.15 1mr4A2 PRO 46 HG3 0.01 -0.03 -0.01 -0.04 2.03 1.96 1mr4A2 PRO 46 HD2 -0.06 0.29 0.05 -0.04 3.68 3.91 1mr4A2 PRO 46 HD3 0.02 0.01 -0.07 -0.04 3.65 3.56 1mr4A2 CYS 47 H -0.05 0.44 0.22 -0.55 8.50 8.56 1mr4A2 CYS 47 HA -0.07 0.11 0.24 -0.75 4.58 4.10 1mr4A2 CYS 47 HB2 -0.04 0.00 0.04 -0.04 2.97 2.93 1mr4A2 CYS 47 HB3 -0.08 -0.03 0.01 -0.04 2.97 2.83