============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 8 1.000 6.007 -7.582 6.324 -99.200 -91.000 TYR 9 0.840 0.672 -9.516 -2.283 -99.200 -91.000 TRP 29 1.040 -10.291 -5.394 -2.010 -99.200 -91.000 TRP6 29 1.020 -8.473 -3.912 -2.395 -99.200 -91.000 PHE 59 1.000 -0.431 2.129 5.361 -99.200 -91.000 HIS 68 0.900 9.553 -2.482 4.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr6A16 MET 1 HA 0.00 -0.06 0.13 -0.75 4.52 3.84 1mr6A16 MET 1 HB2 0.01 -0.09 -0.21 -0.04 2.15 1.82 1mr6A16 MET 1 HB3 0.00 0.10 -0.00 -0.04 2.03 2.09 1mr6A16 MET 1 HG2 0.01 -0.12 -0.34 -0.04 2.63 2.13 1mr6A16 MET 1 HG3 0.01 -0.21 -0.94 -0.04 2.56 1.38 1mr6A16 MET 1 HE3 0.00 -0.02 0.01 -0.04 2.10 2.05 1mr6A16 GLN 2 H 0.01 0.25 -0.07 -0.55 8.47 8.11 1mr6A16 GLN 2 HA 0.01 -0.11 0.76 -0.75 4.36 4.26 1mr6A16 GLN 2 HB2 0.00 -0.13 0.05 -0.04 2.15 2.03 1mr6A16 GLN 2 HB3 -0.01 -0.02 -0.12 -0.04 2.02 1.84 1mr6A16 GLN 2 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.23 1mr6A16 GLN 2 HG3 -0.00 0.34 -0.00 -0.04 2.39 2.69 1mr6A16 GLN 2 HE21 -0.00 0.14 -0.11 -0.04 6.97 6.96 1mr6A16 GLN 2 HE22 0.00 0.01 -0.10 -0.04 7.69 7.56 1mr6A16 CYS 3 H 0.01 0.43 0.08 -0.55 8.50 8.48 1mr6A16 CYS 3 HA 0.05 0.09 0.86 -0.75 4.58 4.82 1mr6A16 CYS 3 HB2 0.06 -0.05 -0.09 -0.04 2.97 2.84 1mr6A16 CYS 3 HB3 0.03 -0.01 -0.50 -0.04 2.97 2.45 1mr6A16 LYS 4 H 0.08 -0.10 0.19 -0.55 8.42 8.04 1mr6A16 LYS 4 HA 0.01 0.11 0.62 -0.75 4.32 4.30 1mr6A16 LYS 4 HB2 0.14 -0.26 0.03 -0.04 1.87 1.74 1mr6A16 LYS 4 HB3 0.09 0.32 0.10 -0.04 1.79 2.26 1mr6A16 LYS 4 HG2 -0.09 -0.29 -0.02 -0.04 1.46 1.02 1mr6A16 LYS 4 HG3 -0.13 0.15 -0.17 -0.04 1.46 1.27 1mr6A16 LYS 4 HD2 -0.36 0.37 -0.35 -0.04 1.69 1.31 1mr6A16 LYS 4 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 1mr6A16 LYS 4 HE2 -0.10 -0.16 -0.47 -0.04 2.99 2.22 1mr6A16 LYS 4 HE3 -0.11 0.04 -0.41 -0.04 2.99 2.47 1mr6A16 THR 5 H 0.03 0.23 0.13 -0.55 8.28 8.11 1mr6A16 THR 5 HA 0.07 0.06 0.54 -0.75 4.39 4.31 1mr6A16 THR 5 HB 0.05 -0.03 0.17 -0.04 4.32 4.48 1mr6A16 THR 5 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.14 1mr6A16 CYS 6 H 0.06 0.59 -0.64 -0.55 8.50 7.95 1mr6A16 CYS 6 HA 0.08 0.07 0.46 -0.75 4.58 4.44 1mr6A16 CYS 6 HB2 0.06 -0.17 -0.17 -0.04 2.97 2.66 1mr6A16 CYS 6 HB3 0.08 0.04 -0.11 -0.04 2.97 2.94 1mr6A16 SER 7 H 0.04 0.19 -0.00 -0.55 8.46 8.15 1mr6A16 SER 7 HA -0.14 0.17 0.46 -0.75 4.49 4.23 1mr6A16 SER 7 HB2 -0.17 0.05 0.08 -0.04 3.95 3.86 1mr6A16 SER 7 HB3 -0.06 -0.01 0.16 -0.04 3.93 3.97 1mr6A16 PHE 8 H 0.08 0.43 -0.89 -0.55 8.34 7.40 1mr6A16 PHE 8 HA 0.00 0.36 0.26 -0.75 4.62 4.49 1mr6A16 PHE 8 HB2 -0.07 -0.12 -0.46 -0.04 3.15 2.46 1mr6A16 PHE 8 HB3 -0.04 0.06 0.18 -0.04 3.06 3.22 1mr6A16 PHE 8 HD2 -0.04 -0.15 0.03 -0.04 7.28 7.07 1mr6A16 PHE 8 HE2 -0.03 -0.06 -0.03 -0.04 7.38 7.22 1mr6A16 PHE 8 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24 1mr6A16 TYR 9 H 0.21 -0.06 -0.81 -0.55 8.29 7.08 1mr6A16 TYR 9 HA -0.01 0.14 0.31 -0.75 4.56 4.25 1mr6A16 TYR 9 HB2 -0.05 0.05 0.01 -0.04 3.06 3.03 1mr6A16 TYR 9 HB3 -0.01 -0.13 -0.04 -0.04 2.98 2.75 1mr6A16 TYR 9 HD2 -0.03 -0.00 -0.03 -0.04 7.15 7.05 1mr6A16 TYR 9 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 1mr6A16 THR 10 H 0.07 -0.21 -0.82 -0.55 8.28 6.78 1mr6A16 THR 10 HA -0.14 0.11 0.22 -0.75 4.39 3.83 1mr6A16 THR 10 HB -0.80 0.29 -0.06 -0.04 4.32 3.71 1mr6A16 THR 10 HG23 -0.13 -0.02 -0.30 -0.04 1.22 0.73 1mr6A16 CYS 11 H 0.13 0.07 -0.18 -0.55 8.50 7.98 1mr6A16 CYS 11 HA -0.01 0.21 0.84 -0.75 4.58 4.86 1mr6A16 CYS 11 HB2 0.04 -0.14 0.01 -0.04 2.97 2.84 1mr6A16 CYS 11 HB3 -0.02 0.06 -0.04 -0.04 2.97 2.93 1mr6A16 PRO 12 HA 0.01 0.17 0.50 -0.51 4.44 4.61 1mr6A16 PRO 12 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 1mr6A16 PRO 12 HB3 0.14 0.03 0.05 -0.04 2.02 2.20 1mr6A16 PRO 12 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 1mr6A16 PRO 12 HG3 0.04 0.04 -0.04 -0.04 2.03 2.04 1mr6A16 PRO 12 HD2 -0.02 0.09 0.09 -0.04 3.68 3.81 1mr6A16 PRO 12 HD3 0.03 0.14 -0.33 -0.04 3.65 3.45 1mr6A16 ASN 13 H -0.10 0.00 -0.33 -0.55 8.53 7.56 1mr6A16 ASN 13 HA -0.16 0.22 0.78 -0.75 4.76 4.84 1mr6A16 ASN 13 HB2 -0.07 -0.01 -0.02 -0.04 2.88 2.73 1mr6A16 ASN 13 HB3 -0.13 0.08 0.13 -0.04 2.79 2.83 1mr6A16 ASN 13 HD21 -0.06 0.03 0.04 -0.04 7.03 7.00 1mr6A16 ASN 13 HD22 -0.05 0.00 0.02 -0.04 7.74 7.67 1mr6A16 SER 14 H -0.19 0.17 0.11 -0.55 8.46 8.00 1mr6A16 SER 14 HA -0.40 0.17 0.68 -0.75 4.49 4.19 1mr6A16 SER 14 HB2 -0.11 -0.09 -0.10 -0.04 3.95 3.61 1mr6A16 SER 14 HB3 -0.24 0.17 -0.14 -0.04 3.93 3.69 1mr6A16 GLU 15 H -0.08 0.10 -0.11 -0.55 8.60 7.97 1mr6A16 GLU 15 HA -0.04 0.06 0.59 -0.75 4.29 4.15 1mr6A16 GLU 15 HB2 -0.05 0.03 -0.31 -0.04 2.09 1.72 1mr6A16 GLU 15 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.00 1mr6A16 GLU 15 HG2 -0.01 0.23 -0.06 -0.04 2.34 2.46 1mr6A16 GLU 15 HG3 -0.02 -0.02 0.10 -0.04 2.34 2.35 1mr6A16 THR 16 H -0.02 0.11 0.08 -0.55 8.28 7.90 1mr6A16 THR 16 HA -0.00 -0.17 0.55 -0.75 4.39 4.01 1mr6A16 THR 16 HB -0.01 -0.06 0.12 -0.04 4.32 4.33 1mr6A16 THR 16 HG23 -0.00 0.18 0.10 -0.04 1.22 1.46 1mr6A16 CYS 17 H 0.00 0.34 0.18 -0.55 8.50 8.47 1mr6A16 CYS 17 HA 0.01 0.15 0.73 -0.75 4.58 4.71 1mr6A16 CYS 17 HB2 0.01 0.01 -0.14 -0.04 2.97 2.81 1mr6A16 CYS 17 HB3 0.01 0.11 0.01 -0.04 2.97 3.06 1mr6A16 PRO 18 HA 0.00 0.09 0.50 -0.51 4.44 4.52 1mr6A16 PRO 18 HB2 0.01 -0.00 -0.01 -0.04 2.28 2.24 1mr6A16 PRO 18 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1mr6A16 PRO 18 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1mr6A16 PRO 18 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 1mr6A16 PRO 18 HD2 0.01 0.04 0.21 -0.04 3.68 3.91 1mr6A16 PRO 18 HD3 0.01 0.18 0.25 -0.04 3.65 4.05 1mr6A16 ASP 19 H 0.00 0.05 0.14 -0.55 8.40 8.05 1mr6A16 ASP 19 HA 0.00 0.02 0.33 -0.75 4.63 4.23 1mr6A16 ASP 19 HB2 0.01 -0.04 -0.14 -0.04 2.71 2.50 1mr6A16 ASP 19 HB3 0.01 0.10 -0.05 -0.04 2.70 2.71 1mr6A16 GLY 20 H 0.00 0.05 0.09 -0.55 8.43 8.03 1mr6A16 GLY 20 HA2 0.00 0.18 0.58 -0.51 4.01 4.26 1mr6A16 GLY 20 HA3 0.00 -0.06 0.42 -0.51 4.01 3.86 1mr6A16 LYS 21 H 0.01 0.65 -0.40 -0.55 8.42 8.12 1mr6A16 LYS 21 HA 0.01 0.02 0.39 -0.75 4.32 3.99 1mr6A16 LYS 21 HB2 0.01 0.36 0.00 -0.04 1.87 2.20 1mr6A16 LYS 21 HB3 0.01 -0.21 0.10 -0.04 1.79 1.65 1mr6A16 LYS 21 HG2 0.01 0.01 -0.12 -0.04 1.46 1.31 1mr6A16 LYS 21 HG3 0.01 -0.07 -0.05 -0.04 1.46 1.31 1mr6A16 LYS 21 HD2 0.01 0.00 -0.70 -0.04 1.69 0.97 1mr6A16 LYS 21 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1mr6A16 LYS 21 HE2 0.01 -0.01 -0.16 -0.04 2.99 2.79 1mr6A16 LYS 21 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1mr6A16 ASN 22 H 0.01 -0.04 0.18 -0.55 8.53 8.13 1mr6A16 ASN 22 HA 0.01 0.05 0.40 -0.75 4.76 4.46 1mr6A16 ASN 22 HB2 0.00 -0.07 -0.29 -0.04 2.88 2.48 1mr6A16 ASN 22 HB3 0.00 -0.03 0.08 -0.04 2.79 2.80 1mr6A16 ASN 22 HD21 0.00 -0.04 0.07 -0.04 7.03 7.02 1mr6A16 ASN 22 HD22 0.00 -0.10 0.14 -0.04 7.74 7.74 1mr6A16 ILE 23 H 0.01 -0.04 0.34 -0.55 8.25 8.02 1mr6A16 ILE 23 HA 0.01 0.15 0.74 -0.75 4.18 4.33 1mr6A16 ILE 23 HB 0.00 0.13 -0.38 -0.04 1.89 1.60 1mr6A16 ILE 23 HG12 -0.01 0.12 0.44 -0.04 1.49 2.01 1mr6A16 ILE 23 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 1mr6A16 ILE 23 HG23 -0.00 -0.15 -0.32 -0.04 0.93 0.42 1mr6A16 ILE 23 HD13 -0.03 -0.08 -0.08 -0.04 0.88 0.64 1mr6A16 CYS 24 H 0.03 0.27 0.31 -0.55 8.50 8.56 1mr6A16 CYS 24 HA 0.07 0.30 1.02 -0.75 4.58 5.20 1mr6A16 CYS 24 HB2 0.10 -0.12 0.11 -0.04 2.97 3.02 1mr6A16 CYS 24 HB3 0.19 0.06 -0.02 -0.04 2.97 3.16 1mr6A16 VAL 25 H 0.11 0.32 0.30 -0.55 8.24 8.42 1mr6A16 VAL 25 HA 0.13 0.27 0.77 -0.75 4.13 4.55 1mr6A16 VAL 25 HB 0.07 -0.12 0.03 -0.04 2.12 2.06 1mr6A16 VAL 25 HG13 0.04 -0.03 -0.67 -0.04 0.97 0.27 1mr6A16 VAL 25 HG23 0.07 0.03 -0.18 -0.04 0.95 0.83 1mr6A16 LYS 26 H 0.29 0.38 0.30 -0.55 8.42 8.83 1mr6A16 LYS 26 HA 0.15 0.29 0.90 -0.75 4.32 4.90 1mr6A16 LYS 26 HB2 0.10 -0.05 0.01 -0.04 1.87 1.88 1mr6A16 LYS 26 HB3 0.05 0.06 0.25 -0.04 1.79 2.11 1mr6A16 LYS 26 HG2 0.10 0.01 -0.04 -0.04 1.46 1.48 1mr6A16 LYS 26 HG3 0.25 -0.17 -0.53 -0.04 1.46 0.96 1mr6A16 LYS 26 HD2 -0.20 -0.01 -0.11 -0.04 1.69 1.33 1mr6A16 LYS 26 HD3 -0.16 -0.09 -0.19 -0.04 1.68 1.20 1mr6A16 LYS 26 HE2 -0.01 0.21 -0.46 -0.04 2.99 2.70 1mr6A16 LYS 26 HE3 0.08 -0.12 -0.06 -0.04 2.99 2.84 1mr6A16 ARG 27 H 0.20 0.14 0.30 -0.55 8.46 8.55 1mr6A16 ARG 27 HA 0.24 0.53 1.04 -0.75 4.34 5.40 1mr6A16 ARG 27 HB2 0.47 -0.01 0.01 -0.04 1.90 2.33 1mr6A16 ARG 27 HB3 0.39 -0.12 0.11 -0.04 1.80 2.14 1mr6A16 ARG 27 HG2 0.05 -0.20 -0.12 -0.04 1.67 1.36 1mr6A16 ARG 27 HG3 0.14 0.20 -0.21 -0.04 1.67 1.75 1mr6A16 ARG 27 HD2 0.13 -0.01 -0.69 -0.04 3.22 2.61 1mr6A16 ARG 27 HD3 0.17 -0.02 -0.24 -0.04 3.22 3.09 1mr6A16 SER 28 H 0.44 0.24 0.21 -0.55 8.46 8.80 1mr6A16 SER 28 HA -0.38 0.22 0.47 -0.75 4.49 4.05 1mr6A16 SER 28 HB2 -0.12 0.07 0.01 -0.04 3.95 3.86 1mr6A16 SER 28 HB3 0.05 -0.01 -0.36 -0.04 3.93 3.57 1mr6A16 TRP 29 H -0.91 0.47 -0.01 -0.55 7.97 6.97 1mr6A16 TRP 29 HA -0.01 0.11 0.75 -0.75 4.62 4.71 1mr6A16 TRP 29 HB2 -0.01 0.10 0.03 -0.04 3.23 3.31 1mr6A16 TRP 29 HB3 -0.01 -0.08 -0.03 -0.04 3.23 3.08 1mr6A16 TRP 29 HD1 -0.02 0.08 -0.26 -0.04 7.22 6.98 1mr6A16 TRP 29 HE1 -0.03 -0.01 -0.04 -0.04 10.20 10.09 1mr6A16 TRP 29 HE3 -0.01 -0.26 -0.47 -0.04 7.59 6.81 1mr6A16 TRP 29 HZ2 -0.03 -0.03 -0.13 -0.04 7.44 7.21 1mr6A16 TRP 29 HZ3 -0.00 -0.27 -0.43 -0.04 7.13 6.39 1mr6A16 TRP 29 HH2 -0.02 -0.02 -0.44 -0.04 7.19 6.67 1mr6A16 THR 30 H 0.16 0.15 0.17 -0.55 8.28 8.20 1mr6A16 THR 30 HA -0.09 0.12 0.70 -0.75 4.39 4.37 1mr6A16 THR 30 HB 0.02 0.05 -0.01 -0.04 4.32 4.35 1mr6A16 THR 30 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.10 1mr6A16 ALA 31 H -0.06 0.27 0.25 -0.55 8.40 8.32 1mr6A16 ALA 31 HA 0.07 0.08 0.46 -0.75 4.34 4.20 1mr6A16 ALA 31 HB3 0.22 0.04 -0.10 -0.04 1.41 1.52 1mr6A16 VAL 32 H 0.06 0.12 0.17 -0.55 8.24 8.04 1mr6A16 VAL 32 HA -0.00 0.09 0.73 -0.75 4.13 4.20 1mr6A16 VAL 32 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1mr6A16 VAL 32 HG13 0.04 -0.00 0.08 -0.04 0.97 1.04 1mr6A16 VAL 32 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1mr6A16 ARG 33 H -0.02 0.12 0.17 -0.55 8.46 8.18 1mr6A16 ARG 33 HA -0.04 0.21 0.88 -0.75 4.34 4.64 1mr6A16 ARG 33 HB2 -0.04 -0.05 0.14 -0.04 1.90 1.91 1mr6A16 ARG 33 HB3 -0.06 -0.13 0.18 -0.04 1.80 1.76 1mr6A16 ARG 33 HG2 -0.09 -0.00 0.07 -0.04 1.67 1.60 1mr6A16 ARG 33 HG3 -0.11 0.05 -0.25 -0.04 1.67 1.31 1mr6A16 ARG 33 HD2 -0.06 -0.26 0.23 -0.04 3.22 3.09 1mr6A16 ARG 33 HD3 -0.04 -0.04 -0.10 -0.04 3.22 3.00 1mr6A16 GLY 34 H -0.02 0.14 0.14 -0.55 8.43 8.15 1mr6A16 GLY 34 HA2 0.00 0.11 0.50 -0.51 4.01 4.11 1mr6A16 GLY 34 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1mr6A16 ASP 35 H -0.00 0.06 -0.05 -0.55 8.40 7.86 1mr6A16 ASP 35 HA -0.01 0.14 0.46 -0.75 4.63 4.47 1mr6A16 ASP 35 HB2 -0.00 -0.00 0.18 -0.04 2.71 2.85 1mr6A16 ASP 35 HB3 0.00 0.13 -0.09 -0.04 2.70 2.69 1mr6A16 GLY 36 H -0.02 0.15 -0.05 -0.55 8.43 7.97 1mr6A16 GLY 36 HA2 -0.02 0.11 0.42 -0.51 4.01 4.01 1mr6A16 GLY 36 HA3 -0.02 0.07 0.31 -0.51 4.01 3.86 1mr6A16 PRO 37 HA -0.04 0.08 0.56 -0.51 4.44 4.53 1mr6A16 PRO 37 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 1mr6A16 PRO 37 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1mr6A16 PRO 37 HG2 -0.03 0.05 0.13 -0.04 2.03 2.14 1mr6A16 PRO 37 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1mr6A16 PRO 37 HD2 -0.03 0.14 0.22 -0.04 3.68 3.97 1mr6A16 PRO 37 HD3 -0.02 0.13 0.17 -0.04 3.65 3.89 1mr6A16 LYS 38 H -0.09 0.26 0.24 -0.55 8.42 8.28 1mr6A16 LYS 38 HA -0.10 0.06 0.42 -0.75 4.32 3.95 1mr6A16 LYS 38 HB2 -0.08 0.10 -0.56 -0.04 1.87 1.28 1mr6A16 LYS 38 HB3 -0.16 -0.03 -0.23 -0.04 1.79 1.33 1mr6A16 LYS 38 HG2 -0.14 -0.02 -0.01 -0.04 1.46 1.25 1mr6A16 LYS 38 HG3 -0.09 0.03 0.12 -0.04 1.46 1.49 1mr6A16 LYS 38 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 1mr6A16 LYS 38 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.48 1mr6A16 LYS 38 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1mr6A16 LYS 38 HE3 0.17 0.03 -0.03 -0.04 2.99 3.13 1mr6A16 ARG 39 H -0.17 0.16 0.06 -0.55 8.46 7.96 1mr6A16 ARG 39 HA -0.31 0.27 0.55 -0.75 4.34 4.09 1mr6A16 ARG 39 HB2 -0.15 -0.02 0.08 -0.04 1.90 1.77 1mr6A16 ARG 39 HB3 -0.27 -0.02 0.02 -0.04 1.80 1.49 1mr6A16 ARG 39 HG2 -0.14 -0.09 -0.55 -0.04 1.67 0.84 1mr6A16 ARG 39 HG3 -0.12 -0.02 -0.61 -0.04 1.67 0.88 1mr6A16 ARG 39 HD2 -0.06 0.01 -0.09 -0.04 3.22 3.04 1mr6A16 ARG 39 HD3 -0.01 0.06 -0.20 -0.04 3.22 3.02 1mr6A16 GLU 40 H -0.66 0.30 0.30 -0.55 8.60 8.00 1mr6A16 GLU 40 HA -0.59 -0.03 0.41 -0.75 4.29 3.32 1mr6A16 GLU 40 HB2 -0.49 0.03 0.05 -0.04 2.09 1.64 1mr6A16 GLU 40 HB3 -0.33 0.01 0.11 -0.04 1.99 1.74 1mr6A16 GLU 40 HG2 -1.53 0.06 0.18 -0.04 2.34 1.01 1mr6A16 GLU 40 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 1mr6A16 ILE 41 H -0.55 0.05 0.30 -0.55 8.25 7.50 1mr6A16 ILE 41 HA -0.60 0.19 0.75 -0.75 4.18 3.76 1mr6A16 ILE 41 HB -0.09 -0.04 0.36 -0.04 1.89 2.08 1mr6A16 ILE 41 HG12 -0.27 0.04 0.13 -0.04 1.49 1.35 1mr6A16 ILE 41 HG13 -0.15 -0.00 -0.16 -0.04 1.21 0.85 1mr6A16 ILE 41 HG23 -0.25 -0.03 0.05 -0.04 0.93 0.66 1mr6A16 ILE 41 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.87 1mr6A16 ARG 42 H 0.10 0.27 0.41 -0.55 8.46 8.68 1mr6A16 ARG 42 HA 0.13 0.15 0.65 -0.75 4.34 4.52 1mr6A16 ARG 42 HB2 0.41 0.12 -0.12 -0.04 1.90 2.27 1mr6A16 ARG 42 HB3 0.31 -0.14 -0.01 -0.04 1.80 1.91 1mr6A16 ARG 42 HG2 0.12 -0.01 -0.00 -0.04 1.67 1.74 1mr6A16 ARG 42 HG3 0.12 0.15 0.01 -0.04 1.67 1.91 1mr6A16 ARG 42 HD2 0.09 0.11 0.19 -0.04 3.22 3.58 1mr6A16 ARG 42 HD3 0.13 0.05 0.23 -0.04 3.22 3.58 1mr6A16 ARG 43 H 0.10 0.21 0.24 -0.55 8.46 8.47 1mr6A16 ARG 43 HA 0.11 0.41 1.02 -0.75 4.34 5.12 1mr6A16 ARG 43 HB2 0.07 0.05 0.01 -0.04 1.90 1.99 1mr6A16 ARG 43 HB3 0.08 -0.16 0.05 -0.04 1.80 1.73 1mr6A16 ARG 43 HG2 0.07 -0.03 -0.87 -0.04 1.67 0.79 1mr6A16 ARG 43 HG3 0.07 0.25 -0.63 -0.04 1.67 1.33 1mr6A16 ARG 43 HD2 0.08 -0.12 -0.39 -0.04 3.22 2.75 1mr6A16 ARG 43 HD3 0.09 0.02 -0.06 -0.04 3.22 3.23 1mr6A16 GLU 44 H 0.08 0.16 0.33 -0.55 8.60 8.62 1mr6A16 GLU 44 HA 0.05 0.01 0.42 -0.75 4.29 4.02 1mr6A16 GLU 44 HB2 0.06 0.00 -0.49 -0.04 2.09 1.63 1mr6A16 GLU 44 HB3 0.04 0.02 -0.08 -0.04 1.99 1.93 1mr6A16 GLU 44 HG2 0.03 -0.03 0.12 -0.04 2.34 2.41 1mr6A16 GLU 44 HG3 0.04 -0.06 0.28 -0.04 2.34 2.56 1mr6A16 CYS 45 H 0.03 0.16 0.21 -0.55 8.50 8.35 1mr6A16 CYS 45 HA 0.04 0.35 1.17 -0.75 4.58 5.38 1mr6A16 CYS 45 HB2 0.03 -0.03 0.10 -0.04 2.97 3.02 1mr6A16 CYS 45 HB3 0.02 -0.02 0.16 -0.04 2.97 3.08 1mr6A16 ALA 46 H 0.02 0.52 0.11 -0.55 8.40 8.51 1mr6A16 ALA 46 HA 0.01 0.11 0.51 -0.75 4.34 4.22 1mr6A16 ALA 46 HB3 0.02 0.01 -0.11 -0.04 1.41 1.28 1mr6A16 ALA 47 H 0.01 0.12 0.11 -0.55 8.40 8.10 1mr6A16 ALA 47 HA 0.00 0.16 0.62 -0.75 4.34 4.36 1mr6A16 ALA 47 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1mr6A16 THR 48 H 0.00 0.01 0.00 -0.55 8.28 7.75 1mr6A16 THR 48 HA -0.02 0.17 0.57 -0.75 4.39 4.36 1mr6A16 THR 48 HB -0.01 0.13 0.06 -0.04 4.32 4.46 1mr6A16 THR 48 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 1mr6A16 CYS 49 H -0.02 0.12 0.11 -0.55 8.50 8.17 1mr6A16 CYS 49 HA 0.03 0.18 0.69 -0.75 4.58 4.73 1mr6A16 CYS 49 HB2 0.06 -0.10 -0.03 -0.04 2.97 2.86 1mr6A16 CYS 49 HB3 0.00 0.08 -0.28 -0.04 2.97 2.73 1mr6A16 PRO 50 HA 0.01 0.10 0.25 -0.51 4.44 4.29 1mr6A16 PRO 50 HB2 0.01 -0.01 -0.12 -0.04 2.28 2.13 1mr6A16 PRO 50 HB3 0.02 0.05 -0.02 -0.04 2.02 2.02 1mr6A16 PRO 50 HG2 0.05 -0.04 -0.31 -0.04 2.03 1.68 1mr6A16 PRO 50 HG3 0.04 0.09 -0.17 -0.04 2.03 1.95 1mr6A16 PRO 50 HD2 0.06 -0.01 0.01 -0.04 3.68 3.70 1mr6A16 PRO 50 HD3 0.04 0.22 0.03 -0.04 3.65 3.90 1mr6A16 PRO 51 HA 0.01 0.11 0.42 -0.51 4.44 4.47 1mr6A16 PRO 51 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.23 1mr6A16 PRO 51 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1mr6A16 PRO 51 HG2 -0.01 0.09 0.05 -0.04 2.03 2.12 1mr6A16 PRO 51 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1mr6A16 PRO 51 HD2 0.00 0.14 0.12 -0.04 3.68 3.90 1mr6A16 PRO 51 HD3 0.00 0.14 0.12 -0.04 3.65 3.87 1mr6A16 SER 52 H -0.01 0.24 -0.14 -0.55 8.46 8.01 1mr6A16 SER 52 HA 0.01 0.11 0.08 -0.75 4.49 3.93 1mr6A16 SER 52 HB2 -0.05 0.05 -0.51 -0.04 3.95 3.40 1mr6A16 SER 52 HB3 -0.03 -0.32 -0.04 -0.04 3.93 3.50 1mr6A16 LYS 53 H -0.05 0.12 -0.06 -0.55 8.42 7.87 1mr6A16 LYS 53 HA -0.07 0.13 0.34 -0.75 4.32 3.97 1mr6A16 LYS 53 HB2 -0.17 -0.05 0.08 -0.04 1.87 1.68 1mr6A16 LYS 53 HB3 -0.59 0.03 -0.07 -0.04 1.79 1.13 1mr6A16 LYS 53 HG2 0.04 0.01 -0.07 -0.04 1.46 1.40 1mr6A16 LYS 53 HG3 0.07 0.03 -0.10 -0.04 1.46 1.42 1mr6A16 LYS 53 HD2 -0.16 0.03 -0.03 -0.04 1.69 1.49 1mr6A16 LYS 53 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1mr6A16 LYS 53 HE2 0.12 0.01 -0.05 -0.04 2.99 3.03 1mr6A16 LYS 53 HE3 -0.20 -0.00 -0.10 -0.04 2.99 2.64 1mr6A16 LEU 54 H -0.25 -0.30 -0.10 -0.55 8.37 7.17 1mr6A16 LEU 54 HA -0.15 0.27 0.73 -0.75 4.35 4.45 1mr6A16 LEU 54 HB2 -0.27 0.00 -0.08 -0.04 1.64 1.25 1mr6A16 LEU 54 HB3 -0.21 0.07 0.01 -0.04 1.64 1.47 1mr6A16 LEU 54 HG -0.44 0.04 -0.67 -0.04 1.64 0.53 1mr6A16 LEU 54 HD13 -1.02 -0.03 -0.04 -0.04 0.93 -0.20 1mr6A16 LEU 54 HD23 -0.45 0.02 -0.09 -0.04 0.89 0.33 1mr6A16 GLY 55 H -0.18 -0.24 0.08 -0.55 8.43 7.55 1mr6A16 GLY 55 HA2 -0.05 0.13 0.26 -0.51 4.01 3.83 1mr6A16 GLY 55 HA3 -0.07 0.10 0.37 -0.51 4.01 3.91 1mr6A16 LEU 56 H -0.08 -0.28 0.09 -0.55 8.37 7.56 1mr6A16 LEU 56 HA 0.03 0.32 0.99 -0.75 4.35 4.94 1mr6A16 LEU 56 HB2 -0.03 -0.11 -0.00 -0.04 1.64 1.46 1mr6A16 LEU 56 HB3 0.17 -0.05 0.25 -0.04 1.64 1.97 1mr6A16 LEU 56 HG 0.10 0.01 0.08 -0.04 1.64 1.79 1mr6A16 LEU 56 HD13 0.34 -0.04 0.19 -0.04 0.93 1.38 1mr6A16 LEU 56 HD23 0.08 0.04 0.09 -0.04 0.89 1.06 1mr6A16 THR 57 H 0.16 0.21 0.26 -0.55 8.28 8.37 1mr6A16 THR 57 HA 0.08 0.22 0.95 -0.75 4.39 4.89 1mr6A16 THR 57 HB 0.13 0.03 0.23 -0.04 4.32 4.67 1mr6A16 THR 57 HG23 0.13 -0.03 -0.06 -0.04 1.22 1.22 1mr6A16 VAL 58 H 0.08 0.14 0.19 -0.55 8.24 8.10 1mr6A16 VAL 58 HA 0.14 0.17 0.76 -0.75 4.13 4.44 1mr6A16 VAL 58 HB 0.05 -0.10 -0.08 -0.04 2.12 1.95 1mr6A16 VAL 58 HG13 0.06 -0.10 -0.31 -0.04 0.97 0.58 1mr6A16 VAL 58 HG23 0.04 0.04 -0.09 -0.04 0.95 0.90 1mr6A16 PHE 59 H 0.16 0.06 0.10 -0.55 8.34 8.10 1mr6A16 PHE 59 HA 0.03 0.08 0.58 -0.75 4.62 4.56 1mr6A16 PHE 59 HB2 0.05 0.14 -0.16 -0.04 3.15 3.14 1mr6A16 PHE 59 HB3 0.05 -0.11 0.06 -0.04 3.06 3.02 1mr6A16 PHE 59 HD2 0.03 -0.03 -0.05 -0.04 7.28 7.19 1mr6A16 PHE 59 HE2 0.02 -0.04 -0.09 -0.04 7.38 7.23 1mr6A16 PHE 59 HZ 0.01 -0.03 -0.10 -0.04 7.32 7.16 1mr6A16 CYS 60 H -0.29 0.18 0.13 -0.55 8.50 7.97 1mr6A16 CYS 60 HA -0.09 0.51 1.04 -0.75 4.58 5.29 1mr6A16 CYS 60 HB2 -0.09 0.09 -0.01 -0.04 2.97 2.92 1mr6A16 CYS 60 HB3 -0.04 0.02 0.00 -0.04 2.97 2.91 1mr6A16 CYS 61 H -0.07 0.29 0.29 -0.55 8.50 8.46 1mr6A16 CYS 61 HA -0.17 0.21 0.90 -0.75 4.58 4.77 1mr6A16 CYS 61 HB2 -0.01 0.05 -0.12 -0.04 2.97 2.85 1mr6A16 CYS 61 HB3 0.06 -0.07 0.10 -0.04 2.97 3.02 1mr6A16 THR 62 H -0.04 0.16 0.08 -0.55 8.28 7.94 1mr6A16 THR 62 HA -0.01 0.30 0.93 -0.75 4.39 4.86 1mr6A16 THR 62 HB -0.01 0.08 0.20 -0.04 4.32 4.55 1mr6A16 THR 62 HG23 -0.04 0.01 -0.33 -0.04 1.22 0.82 1mr6A16 THR 63 H 0.02 0.13 -0.06 -0.55 8.28 7.81 1mr6A16 THR 63 HA 0.01 0.16 0.80 -0.75 4.39 4.61 1mr6A16 THR 63 HB 0.03 0.15 -0.18 -0.04 4.32 4.27 1mr6A16 THR 63 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1mr6A16 ASP 64 H 0.01 0.11 0.08 -0.55 8.40 8.05 1mr6A16 ASP 64 HA 0.01 0.06 0.40 -0.75 4.63 4.35 1mr6A16 ASP 64 HB2 0.00 -0.01 -0.05 -0.04 2.71 2.61 1mr6A16 ASP 64 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 1mr6A16 ASN 65 H 0.02 0.10 -0.42 -0.55 8.53 7.68 1mr6A16 ASN 65 HA 0.05 -0.28 0.27 -0.75 4.76 4.04 1mr6A16 ASN 65 HB2 -0.06 0.17 -0.02 -0.04 2.88 2.93 1mr6A16 ASN 65 HB3 -0.07 -0.36 -0.03 -0.04 2.79 2.28 1mr6A16 ASN 65 HD21 0.02 0.10 -0.12 -0.04 7.03 6.99 1mr6A16 ASN 65 HD22 -0.01 -0.02 -0.22 -0.04 7.74 7.45 1mr6A16 CYS 66 H 0.12 -0.18 0.11 -0.55 8.50 8.00 1mr6A16 CYS 66 HA 0.08 0.31 0.97 -0.75 4.58 5.19 1mr6A16 CYS 66 HB2 0.06 0.02 0.01 -0.04 2.97 3.02 1mr6A16 CYS 66 HB3 0.07 0.08 -0.15 -0.04 2.97 2.93 1mr6A16 ASN 67 H 0.16 -0.05 0.16 -0.55 8.53 8.26 1mr6A16 ASN 67 HA -0.03 0.10 0.68 -0.75 4.76 4.76 1mr6A16 ASN 67 HB2 0.40 -0.08 0.12 -0.04 2.88 3.28 1mr6A16 ASN 67 HB3 0.00 0.10 0.13 -0.04 2.79 2.98 1mr6A16 ASN 67 HD21 0.14 0.01 -0.06 -0.04 7.03 7.08 1mr6A16 ASN 67 HD22 -0.28 0.02 -0.03 -0.04 7.74 7.41 1mr6A16 HIS 68 H -0.38 0.21 0.09 -0.55 8.41 7.79 1mr6A16 HIS 68 HA -0.18 -0.20 0.30 -0.75 4.63 3.79 1mr6A16 HIS 68 HB2 -0.16 0.01 0.10 -0.04 3.26 3.17 1mr6A16 HIS 68 HB3 -0.10 0.01 -0.31 -0.04 3.20 2.76 1mr6A16 HIS 68 HD2 -0.07 -0.26 -0.68 -0.04 6.97 5.91 1mr6A16 HIS 68 HE1 -0.15 -0.02 -0.11 -0.04 7.75 7.43