============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 9.181 0.910 5.938 -99.200 -91.000 TYR 12 0.840 17.286 -5.467 16.721 -99.200 -91.000 TYR 17 0.840 12.628 3.090 3.026 -99.200 -91.000 HIS 29 0.900 22.858 0.863 -5.711 -99.200 -91.000 TYR 47 0.840 13.033 -8.362 6.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1mA6 MET 1 HA 0.01 -0.11 0.20 -0.75 4.52 3.87 1l1mA6 MET 1 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1l1mA6 MET 1 HB3 0.01 -0.02 -0.06 -0.04 2.03 1.92 1l1mA6 MET 1 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 1l1mA6 MET 1 HG3 0.00 -0.01 0.02 -0.04 2.56 2.54 1l1mA6 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1l1mA6 LYS 2 H 0.01 0.09 -0.06 -0.55 8.42 7.90 1l1mA6 LYS 2 HA 0.02 0.10 0.57 -0.75 4.32 4.26 1l1mA6 LYS 2 HB2 0.02 0.10 -0.28 -0.04 1.87 1.66 1l1mA6 LYS 2 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 1l1mA6 LYS 2 HG2 0.03 0.01 -0.06 -0.04 1.46 1.39 1l1mA6 LYS 2 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 1l1mA6 LYS 2 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1l1mA6 LYS 2 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1l1mA6 LYS 2 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1l1mA6 LYS 2 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1l1mA6 PRO 3 HA 0.03 0.10 0.53 -0.51 4.44 4.58 1l1mA6 PRO 3 HB2 0.04 0.05 -0.03 -0.04 2.28 2.29 1l1mA6 PRO 3 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 1l1mA6 PRO 3 HG2 0.04 -0.01 0.04 -0.04 2.03 2.05 1l1mA6 PRO 3 HG3 0.02 0.02 0.03 -0.04 2.03 2.07 1l1mA6 PRO 3 HD2 0.02 0.14 0.11 -0.04 3.68 3.91 1l1mA6 PRO 3 HD3 0.02 0.09 -0.00 -0.04 3.65 3.72 1l1mA6 VAL 4 H 0.07 0.18 0.27 -0.55 8.24 8.21 1l1mA6 VAL 4 HA 0.09 0.10 0.77 -0.75 4.13 4.34 1l1mA6 VAL 4 HB 0.17 -0.08 0.17 -0.04 2.12 2.34 1l1mA6 VAL 4 HG13 0.09 -0.04 -0.16 -0.04 0.97 0.82 1l1mA6 VAL 4 HG23 0.06 0.12 -0.02 -0.04 0.95 1.08 1l1mA6 THR 5 H 0.10 0.13 0.21 -0.55 8.28 8.17 1l1mA6 THR 5 HA 0.20 0.31 0.83 -0.75 4.39 4.98 1l1mA6 THR 5 HB 0.12 0.06 0.15 -0.04 4.32 4.61 1l1mA6 THR 5 HG23 0.11 0.08 -0.02 -0.04 1.22 1.35 1l1mA6 LEU 6 H -0.09 0.27 0.17 -0.55 8.37 8.18 1l1mA6 LEU 6 HA -0.67 0.14 0.44 -0.75 4.35 3.50 1l1mA6 LEU 6 HB2 -0.22 0.01 0.14 -0.04 1.64 1.52 1l1mA6 LEU 6 HB3 -0.13 0.08 0.13 -0.04 1.64 1.68 1l1mA6 LEU 6 HG -0.41 -0.08 -0.20 -0.04 1.64 0.91 1l1mA6 LEU 6 HD13 -0.06 0.06 0.01 -0.04 0.93 0.90 1l1mA6 LEU 6 HD23 -0.66 -0.04 0.07 -0.04 0.89 0.22 1l1mA6 TYR 7 H -0.10 0.07 -0.37 -0.55 8.29 7.34 1l1mA6 TYR 7 HA 0.03 0.08 0.51 -0.75 4.56 4.42 1l1mA6 TYR 7 HB2 -0.03 0.02 0.04 -0.04 3.06 3.05 1l1mA6 TYR 7 HB3 -0.01 0.10 0.02 -0.04 2.98 3.04 1l1mA6 TYR 7 HD2 -0.04 -0.01 0.04 -0.04 7.15 7.10 1l1mA6 TYR 7 HE2 -0.61 0.03 0.01 -0.04 6.85 6.25 1l1mA6 ASP 8 H 0.05 0.13 -0.26 -0.55 8.40 7.78 1l1mA6 ASP 8 HA 0.08 0.14 0.41 -0.75 4.63 4.51 1l1mA6 ASP 8 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 1l1mA6 ASP 8 HB3 0.07 0.10 -0.02 -0.04 2.70 2.80 1l1mA6 VAL 9 H -0.14 0.27 -0.26 -0.55 8.24 7.56 1l1mA6 VAL 9 HA -0.02 0.13 0.32 -0.75 4.13 3.80 1l1mA6 VAL 9 HB -0.29 0.03 0.05 -0.04 2.12 1.88 1l1mA6 VAL 9 HG13 -0.11 -0.01 -0.09 -0.04 0.97 0.73 1l1mA6 VAL 9 HG23 -0.64 0.06 -0.06 -0.04 0.95 0.28 1l1mA6 ALA 10 H -0.04 0.42 -0.27 -0.55 8.40 7.95 1l1mA6 ALA 10 HA 0.01 -0.03 0.22 -0.75 4.34 3.79 1l1mA6 ALA 10 HB3 0.07 0.07 -0.18 -0.04 1.41 1.33 1l1mA6 GLU 11 H 0.07 0.38 -0.40 -0.55 8.60 8.10 1l1mA6 GLU 11 HA 0.04 0.08 0.52 -0.75 4.29 4.19 1l1mA6 GLU 11 HB2 0.07 0.09 0.15 -0.04 2.09 2.36 1l1mA6 GLU 11 HB3 0.03 0.01 0.01 -0.04 1.99 2.01 1l1mA6 GLU 11 HG2 0.04 -0.00 0.04 -0.04 2.34 2.37 1l1mA6 GLU 11 HG3 0.08 -0.06 0.00 -0.04 2.34 2.32 1l1mA6 TYR 12 H 0.15 0.24 -0.33 -0.55 8.29 7.79 1l1mA6 TYR 12 HA 0.00 0.10 0.56 -0.75 4.56 4.47 1l1mA6 TYR 12 HB2 -0.00 0.13 0.14 -0.04 3.06 3.29 1l1mA6 TYR 12 HB3 -0.01 -0.04 0.11 -0.04 2.98 3.00 1l1mA6 TYR 12 HD2 0.01 0.01 -0.08 -0.04 7.15 7.04 1l1mA6 TYR 12 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1l1mA6 ALA 13 H 0.12 0.50 -0.08 -0.55 8.40 8.40 1l1mA6 ALA 13 HA 0.12 0.15 0.59 -0.75 4.34 4.45 1l1mA6 ALA 13 HB3 0.05 -0.06 -0.07 -0.04 1.41 1.29 1l1mA6 GLY 14 H 0.04 0.16 -0.38 -0.55 8.43 7.71 1l1mA6 GLY 14 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1l1mA6 GLY 14 HA3 0.01 0.08 0.55 -0.51 4.01 4.13 1l1mA6 VAL 15 H 0.02 0.66 0.20 -0.55 8.24 8.58 1l1mA6 VAL 15 HA 0.00 0.19 0.79 -0.75 4.13 4.36 1l1mA6 VAL 15 HB -0.02 -0.23 0.17 -0.04 2.12 2.00 1l1mA6 VAL 15 HG13 0.00 0.04 -0.26 -0.04 0.97 0.72 1l1mA6 VAL 15 HG23 -0.00 -0.00 -0.16 -0.04 0.95 0.75 1l1mA6 SER 16 H -0.03 0.10 0.18 -0.55 8.46 8.16 1l1mA6 SER 16 HA 0.01 0.30 0.87 -0.75 4.49 4.92 1l1mA6 SER 16 HB2 -0.24 0.01 0.17 -0.04 3.95 3.85 1l1mA6 SER 16 HB3 -0.08 0.16 0.09 -0.04 3.93 4.06 1l1mA6 TYR 17 H 0.05 0.28 0.17 -0.55 8.29 8.25 1l1mA6 TYR 17 HA -0.13 0.17 0.45 -0.75 4.56 4.30 1l1mA6 TYR 17 HB2 -0.42 -0.02 -0.02 -0.04 3.06 2.56 1l1mA6 TYR 17 HB3 -0.19 0.05 0.02 -0.04 2.98 2.82 1l1mA6 TYR 17 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 1l1mA6 TYR 17 HE2 0.07 0.07 -0.01 -0.04 6.85 6.94 1l1mA6 GLN 18 H -0.66 0.07 -0.28 -0.55 8.47 7.05 1l1mA6 GLN 18 HA -0.15 0.15 0.41 -0.75 4.36 4.01 1l1mA6 GLN 18 HB2 -0.47 0.03 0.06 -0.04 2.15 1.73 1l1mA6 GLN 18 HB3 -0.24 -0.02 0.01 -0.04 2.02 1.72 1l1mA6 GLN 18 HG2 -0.09 0.05 -0.02 -0.04 2.40 2.29 1l1mA6 GLN 18 HG3 -0.08 0.04 -0.13 -0.04 2.39 2.18 1l1mA6 GLN 18 HE21 0.00 0.06 -0.02 -0.04 6.97 6.97 1l1mA6 GLN 18 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 1l1mA6 THR 19 H -0.13 0.08 -0.37 -0.55 8.28 7.32 1l1mA6 THR 19 HA -0.04 0.16 0.40 -0.75 4.39 4.15 1l1mA6 THR 19 HB -0.04 0.16 0.11 -0.04 4.32 4.51 1l1mA6 THR 19 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 1l1mA6 VAL 20 H -0.06 0.33 -0.21 -0.55 8.24 7.76 1l1mA6 VAL 20 HA -0.03 0.07 0.39 -0.75 4.13 3.80 1l1mA6 VAL 20 HB -0.09 0.12 0.21 -0.04 2.12 2.32 1l1mA6 VAL 20 HG13 -0.20 -0.01 -0.06 -0.04 0.97 0.65 1l1mA6 VAL 20 HG23 -0.08 0.07 -0.03 -0.04 0.95 0.87 1l1mA6 SER 21 H -0.03 0.59 -0.09 -0.55 8.46 8.38 1l1mA6 SER 21 HA 0.02 -0.02 0.35 -0.75 4.49 4.08 1l1mA6 SER 21 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 1l1mA6 SER 21 HB3 -0.01 0.09 0.08 -0.04 3.93 4.05 1l1mA6 ARG 22 H -0.04 0.27 -0.63 -0.55 8.46 7.51 1l1mA6 ARG 22 HA -0.07 0.04 0.31 -0.75 4.34 3.87 1l1mA6 ARG 22 HB2 -0.03 0.01 0.25 -0.04 1.90 2.09 1l1mA6 ARG 22 HB3 -0.01 -0.07 -0.11 -0.04 1.80 1.57 1l1mA6 ARG 22 HG2 0.02 -0.03 -0.00 -0.04 1.67 1.62 1l1mA6 ARG 22 HG3 -0.03 0.40 0.14 -0.04 1.67 2.14 1l1mA6 ARG 22 HD2 -0.17 -0.01 -0.03 -0.04 3.22 2.97 1l1mA6 ARG 22 HD3 -0.06 0.15 0.02 -0.04 3.22 3.28 1l1mA6 VAL 23 H -0.01 0.36 -0.49 -0.55 8.24 7.56 1l1mA6 VAL 23 HA -0.00 0.10 0.85 -0.75 4.13 4.32 1l1mA6 VAL 23 HB 0.01 0.04 0.11 -0.04 2.12 2.25 1l1mA6 VAL 23 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1l1mA6 VAL 23 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1l1mA6 VAL 24 H 0.03 0.53 0.14 -0.55 8.24 8.39 1l1mA6 VAL 24 HA 0.04 0.06 0.32 -0.75 4.13 3.79 1l1mA6 VAL 24 HB 0.08 -0.07 0.07 -0.04 2.12 2.16 1l1mA6 VAL 24 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.88 1l1mA6 VAL 24 HG23 0.20 0.07 -0.01 -0.04 0.95 1.18 1l1mA6 ASN 25 H 0.01 0.37 -0.08 -0.55 8.53 8.29 1l1mA6 ASN 25 HA -0.00 0.25 0.86 -0.75 4.76 5.11 1l1mA6 ASN 25 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 1l1mA6 ASN 25 HB3 -0.01 0.03 0.15 -0.04 2.79 2.92 1l1mA6 ASN 25 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.90 1l1mA6 ASN 25 HD22 0.02 -0.05 -0.14 -0.04 7.74 7.53 1l1mA6 GLN 26 H -0.02 0.06 -0.38 -0.55 8.47 7.58 1l1mA6 GLN 26 HA -0.04 0.22 0.96 -0.75 4.36 4.74 1l1mA6 GLN 26 HB2 -0.07 0.04 0.16 -0.04 2.15 2.24 1l1mA6 GLN 26 HB3 -0.13 -0.05 -0.02 -0.04 2.02 1.79 1l1mA6 GLN 26 HG2 -0.06 0.10 -0.16 -0.04 2.40 2.23 1l1mA6 GLN 26 HG3 -0.05 0.06 -0.44 -0.04 2.39 1.92 1l1mA6 GLN 26 HE21 -0.04 -0.02 -0.22 -0.04 6.97 6.65 1l1mA6 GLN 26 HE22 -0.06 -0.05 -0.12 -0.04 7.69 7.42 1l1mA6 ALA 27 H -0.02 0.32 0.14 -0.55 8.40 8.29 1l1mA6 ALA 27 HA -0.00 -0.02 0.42 -0.75 4.34 3.99 1l1mA6 ALA 27 HB3 -0.00 0.05 0.06 -0.04 1.41 1.47 1l1mA6 SER 28 H -0.03 0.42 0.02 -0.55 8.46 8.33 1l1mA6 SER 28 HA 0.06 0.08 0.61 -0.75 4.49 4.49 1l1mA6 SER 28 HB2 -0.01 0.20 -0.35 -0.04 3.95 3.75 1l1mA6 SER 28 HB3 -0.11 -0.03 -0.15 -0.04 3.93 3.61 1l1mA6 HIS 29 H 0.22 0.18 0.12 -0.55 8.41 8.39 1l1mA6 HIS 29 HA -0.01 0.02 0.29 -0.75 4.63 4.18 1l1mA6 HIS 29 HB2 -0.02 0.19 0.23 -0.04 3.26 3.63 1l1mA6 HIS 29 HB3 -0.02 -0.06 0.19 -0.04 3.20 3.28 1l1mA6 HIS 29 HD2 -0.01 -0.08 -0.11 -0.04 6.97 6.73 1l1mA6 HIS 29 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1l1mA6 VAL 30 H 0.06 0.16 -0.28 -0.55 8.24 7.64 1l1mA6 VAL 30 HA 0.03 0.08 0.84 -0.75 4.13 4.33 1l1mA6 VAL 30 HB 0.02 0.06 -0.17 -0.04 2.12 1.99 1l1mA6 VAL 30 HG13 0.01 -0.05 -0.15 -0.04 0.97 0.74 1l1mA6 VAL 30 HG23 0.02 0.02 -0.42 -0.04 0.95 0.53 1l1mA6 SER 31 H 0.01 0.08 0.02 -0.55 8.46 8.02 1l1mA6 SER 31 HA 0.01 0.20 0.47 -0.75 4.49 4.42 1l1mA6 SER 31 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 1l1mA6 SER 31 HB3 0.00 0.12 0.08 -0.04 3.93 4.09 1l1mA6 ALA 32 H 0.01 -0.09 0.09 -0.55 8.40 7.86 1l1mA6 ALA 32 HA 0.01 0.24 0.56 -0.75 4.34 4.38 1l1mA6 ALA 32 HB3 0.00 0.06 -0.03 -0.04 1.41 1.41 1l1mA6 LYS 33 H 0.00 0.19 0.17 -0.55 8.42 8.22 1l1mA6 LYS 33 HA 0.01 0.16 0.37 -0.75 4.32 4.11 1l1mA6 LYS 33 HB2 0.00 -0.02 0.08 -0.04 1.87 1.90 1l1mA6 LYS 33 HB3 0.01 0.12 0.07 -0.04 1.79 1.95 1l1mA6 LYS 33 HG2 0.00 0.07 0.07 -0.04 1.46 1.57 1l1mA6 LYS 33 HG3 0.00 -0.11 0.16 -0.04 1.46 1.46 1l1mA6 LYS 33 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 1l1mA6 LYS 33 HD3 0.00 0.07 0.03 -0.04 1.68 1.74 1l1mA6 LYS 33 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1l1mA6 LYS 33 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 1l1mA6 THR 34 H 0.00 -0.04 -0.14 -0.55 8.28 7.56 1l1mA6 THR 34 HA 0.01 0.20 0.39 -0.75 4.39 4.24 1l1mA6 THR 34 HB 0.00 0.08 -0.09 -0.04 4.32 4.27 1l1mA6 THR 34 HG23 -0.00 0.04 0.03 -0.04 1.22 1.24 1l1mA6 ARG 35 H 0.01 0.01 -0.39 -0.55 8.46 7.54 1l1mA6 ARG 35 HA 0.01 0.06 0.33 -0.75 4.34 3.98 1l1mA6 ARG 35 HB2 0.01 -0.06 -0.11 -0.04 1.90 1.70 1l1mA6 ARG 35 HB3 0.01 0.16 0.02 -0.04 1.80 1.94 1l1mA6 ARG 35 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 1l1mA6 ARG 35 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1l1mA6 ARG 35 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 1l1mA6 ARG 35 HD3 0.01 0.01 -0.09 -0.04 3.22 3.10 1l1mA6 GLU 36 H 0.01 0.54 -0.18 -0.55 8.60 8.42 1l1mA6 GLU 36 HA 0.01 0.07 0.35 -0.75 4.29 3.96 1l1mA6 GLU 36 HB2 0.01 0.07 0.07 -0.04 2.09 2.20 1l1mA6 GLU 36 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1l1mA6 GLU 36 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 1l1mA6 GLU 36 HG3 0.01 0.20 0.01 -0.04 2.34 2.51 1l1mA6 LYS 37 H 0.01 0.24 -0.50 -0.55 8.42 7.61 1l1mA6 LYS 37 HA 0.03 0.16 0.74 -0.75 4.32 4.49 1l1mA6 LYS 37 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 1l1mA6 LYS 37 HB3 0.02 0.07 0.09 -0.04 1.79 1.92 1l1mA6 LYS 37 HG2 0.01 0.04 0.23 -0.04 1.46 1.70 1l1mA6 LYS 37 HG3 0.02 -0.08 -0.23 -0.04 1.46 1.13 1l1mA6 LYS 37 HD2 0.01 -0.12 -0.11 -0.04 1.69 1.43 1l1mA6 LYS 37 HD3 0.02 0.37 0.02 -0.04 1.68 2.05 1l1mA6 LYS 37 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 1l1mA6 LYS 37 HE3 0.01 -0.16 -0.35 -0.04 2.99 2.45 1l1mA6 VAL 38 H 0.01 0.43 -0.09 -0.55 8.24 8.04 1l1mA6 VAL 38 HA 0.01 0.06 0.51 -0.75 4.13 3.95 1l1mA6 VAL 38 HB 0.00 0.09 0.14 -0.04 2.12 2.32 1l1mA6 VAL 38 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1l1mA6 VAL 38 HG23 -0.00 0.08 -0.12 -0.04 0.95 0.87 1l1mA6 GLU 39 H 0.01 0.57 -0.02 -0.55 8.60 8.61 1l1mA6 GLU 39 HA 0.03 0.05 0.34 -0.75 4.29 3.95 1l1mA6 GLU 39 HB2 0.01 0.07 0.02 -0.04 2.09 2.14 1l1mA6 GLU 39 HB3 0.01 0.02 0.03 -0.04 1.99 2.00 1l1mA6 GLU 39 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.24 1l1mA6 GLU 39 HG3 0.01 0.18 0.08 -0.04 2.34 2.58 1l1mA6 ALA 40 H 0.01 0.06 -0.83 -0.55 8.40 7.10 1l1mA6 ALA 40 HA -0.01 0.14 0.59 -0.75 4.34 4.31 1l1mA6 ALA 40 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1l1mA6 ALA 41 H -0.00 0.42 -0.16 -0.55 8.40 8.11 1l1mA6 ALA 41 HA -0.20 0.08 0.38 -0.75 4.34 3.85 1l1mA6 ALA 41 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1l1mA6 MET 42 H -0.03 0.63 -0.12 -0.55 8.47 8.40 1l1mA6 MET 42 HA -0.01 -0.03 0.34 -0.75 4.52 4.06 1l1mA6 MET 42 HB2 0.36 -0.04 0.08 -0.04 2.15 2.51 1l1mA6 MET 42 HB3 0.06 -0.02 0.07 -0.04 2.03 2.09 1l1mA6 MET 42 HG2 0.04 0.08 0.04 -0.04 2.63 2.75 1l1mA6 MET 42 HG3 0.06 0.10 -0.31 -0.04 2.56 2.36 1l1mA6 MET 42 HE3 0.08 -0.05 -0.20 -0.04 2.10 1.90 1l1mA6 ALA 43 H -0.07 0.26 -1.01 -0.55 8.40 7.03 1l1mA6 ALA 43 HA -0.02 0.12 0.72 -0.75 4.34 4.41 1l1mA6 ALA 43 HB3 -0.02 0.07 0.08 -0.04 1.41 1.49 1l1mA6 GLU 44 H -0.21 0.30 -0.20 -0.55 8.60 7.95 1l1mA6 GLU 44 HA -0.10 0.14 0.65 -0.75 4.29 4.23 1l1mA6 GLU 44 HB2 -0.98 0.00 0.25 -0.04 2.09 1.33 1l1mA6 GLU 44 HB3 -0.23 -0.02 0.06 -0.04 1.99 1.75 1l1mA6 GLU 44 HG2 -0.19 0.32 0.16 -0.04 2.34 2.59 1l1mA6 GLU 44 HG3 -0.15 -0.05 0.02 -0.04 2.34 2.11 1l1mA6 LEU 45 H -0.37 0.32 0.07 -0.55 8.37 7.85 1l1mA6 LEU 45 HA -0.03 0.17 0.50 -0.75 4.35 4.24 1l1mA6 LEU 45 HB2 0.03 0.01 0.07 -0.04 1.64 1.72 1l1mA6 LEU 45 HB3 -0.04 0.01 0.03 -0.04 1.64 1.60 1l1mA6 LEU 45 HG 0.02 -0.07 -0.23 -0.04 1.64 1.33 1l1mA6 LEU 45 HD13 0.01 -0.03 -0.26 -0.04 0.93 0.60 1l1mA6 LEU 45 HD23 -0.11 0.12 -0.17 -0.04 0.89 0.68 1l1mA6 ASN 46 H -0.06 0.00 -0.93 -0.55 8.53 7.00 1l1mA6 ASN 46 HA -0.00 0.11 0.22 -0.75 4.76 4.33 1l1mA6 ASN 46 HB2 -0.01 0.03 -0.33 -0.04 2.88 2.54 1l1mA6 ASN 46 HB3 0.01 0.04 0.24 -0.04 2.79 3.04 1l1mA6 ASN 46 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 1l1mA6 ASN 46 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 1l1mA6 TYR 47 H 0.10 0.69 0.14 -0.55 8.29 8.67 1l1mA6 TYR 47 HA -0.02 0.00 0.49 -0.75 4.56 4.28 1l1mA6 TYR 47 HB2 -0.03 -0.09 -0.03 -0.04 3.06 2.86 1l1mA6 TYR 47 HB3 -0.04 0.09 0.17 -0.04 2.98 3.16 1l1mA6 TYR 47 HD2 -0.02 0.09 -0.20 -0.04 7.15 6.98 1l1mA6 TYR 47 HE2 -0.02 -0.02 -0.13 -0.04 6.85 6.63 1l1mA6 ILE 48 H 0.01 0.22 0.19 -0.55 8.25 8.12 1l1mA6 ILE 48 HA -0.26 0.26 0.89 -0.75 4.18 4.31 1l1mA6 ILE 48 HB -0.06 -0.08 0.21 -0.04 1.89 1.91 1l1mA6 ILE 48 HG12 -0.04 -0.01 -0.01 -0.04 1.49 1.38 1l1mA6 ILE 48 HG13 -0.06 0.11 -0.33 -0.04 1.21 0.89 1l1mA6 ILE 48 HG23 -0.09 -0.00 -0.12 -0.04 0.93 0.68 1l1mA6 ILE 48 HD13 0.01 -0.01 0.16 -0.04 0.88 1.00 1l1mA6 PRO 49 HA -0.35 -0.05 0.42 -0.51 4.44 3.96 1l1mA6 PRO 49 HB2 -0.14 0.01 0.05 -0.04 2.28 2.16 1l1mA6 PRO 49 HB3 -0.15 0.02 0.01 -0.04 2.02 1.85 1l1mA6 PRO 49 HG2 -0.18 0.07 0.06 -0.04 2.03 1.94 1l1mA6 PRO 49 HG3 -0.43 0.01 -0.02 -0.04 2.03 1.55 1l1mA6 PRO 49 HD2 -0.23 0.09 0.20 -0.04 3.68 3.69 1l1mA6 PRO 49 HD3 -0.48 0.43 0.12 -0.04 3.65 3.68 1l1mA6 ASN 50 H -0.04 0.12 0.22 -0.55 8.53 8.28 1l1mA6 ASN 50 HA -0.04 0.14 0.66 -0.75 4.76 4.76 1l1mA6 ASN 50 HB2 0.01 -0.01 0.23 -0.04 2.88 3.07 1l1mA6 ASN 50 HB3 -0.00 -0.20 0.09 -0.04 2.79 2.64 1l1mA6 ASN 50 HD21 0.06 -0.13 0.16 -0.04 7.03 7.08 1l1mA6 ASN 50 HD22 0.05 0.09 0.06 -0.04 7.74 7.89 1l1mA6 ARG 51 H -0.03 0.30 0.24 -0.55 8.46 8.41 1l1mA6 ARG 51 HA -0.02 0.16 0.44 -0.75 4.34 4.17 1l1mA6 ARG 51 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 1l1mA6 ARG 51 HB3 -0.02 0.05 0.06 -0.04 1.80 1.85 1l1mA6 ARG 51 HG2 -0.03 0.04 0.01 -0.04 1.67 1.65 1l1mA6 ARG 51 HG3 -0.04 0.09 0.06 -0.04 1.67 1.74 1l1mA6 ARG 51 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 1l1mA6 ARG 51 HD3 -0.03 0.05 0.02 -0.04 3.22 3.22 1l1mA6 CYS 52 H -0.01 0.09 -0.05 -0.55 8.50 7.98 1l1mA6 CYS 52 HA -0.00 0.17 0.47 -0.75 4.58 4.46 1l1mA6 CYS 52 HB2 -0.00 -0.03 0.13 -0.04 2.97 3.03 1l1mA6 CYS 52 HB3 0.00 0.06 -0.05 -0.04 2.97 2.94 1l1mA6 ALA 53 H 0.00 0.05 -0.25 -0.55 8.40 7.66 1l1mA6 ALA 53 HA 0.01 0.11 0.46 -0.75 4.34 4.16 1l1mA6 ALA 53 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1l1mA6 GLN 54 H -0.00 0.19 -0.48 -0.55 8.47 7.64 1l1mA6 GLN 54 HA 0.00 0.04 0.35 -0.75 4.36 4.00 1l1mA6 GLN 54 HB2 -0.00 0.04 0.10 -0.04 2.15 2.24 1l1mA6 GLN 54 HB3 -0.01 0.16 0.15 -0.04 2.02 2.29 1l1mA6 GLN 54 HG2 -0.00 0.03 -0.17 -0.04 2.40 2.22 1l1mA6 GLN 54 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 1l1mA6 GLN 54 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1l1mA6 GLN 54 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1l1mA6 GLN 55 H -0.00 0.32 -0.26 -0.55 8.47 7.99 1l1mA6 GLN 55 HA -0.00 0.08 0.41 -0.75 4.36 4.10 1l1mA6 GLN 55 HB2 -0.00 0.07 0.16 -0.04 2.15 2.34 1l1mA6 GLN 55 HB3 -0.00 -0.01 0.03 -0.04 2.02 1.99 1l1mA6 GLN 55 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1l1mA6 GLN 55 HG3 -0.00 0.36 0.16 -0.04 2.39 2.87 1l1mA6 GLN 55 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 1l1mA6 GLN 55 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1l1mA6 LEU 56 H 0.00 0.39 -0.15 -0.55 8.37 8.06 1l1mA6 LEU 56 HA 0.00 0.05 0.41 -0.75 4.35 4.06 1l1mA6 LEU 56 HB2 0.00 0.04 0.14 -0.04 1.64 1.78 1l1mA6 LEU 56 HB3 0.01 0.02 0.15 -0.04 1.64 1.78 1l1mA6 LEU 56 HG 0.01 0.04 -0.07 -0.04 1.64 1.57 1l1mA6 LEU 56 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1l1mA6 LEU 56 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1l1mA6 ALA 57 H 0.01 0.65 -0.03 -0.55 8.40 8.48 1l1mA6 ALA 57 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1l1mA6 ALA 57 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1l1mA6 GLY 58 H 0.00 0.27 -0.53 -0.55 8.43 7.63 1l1mA6 GLY 58 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 1l1mA6 GLY 58 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 1l1mA6 LYS 59 H 0.01 0.28 -0.60 -0.55 8.42 7.54 1l1mA6 LYS 59 HA 0.00 0.06 0.72 -0.75 4.32 4.35 1l1mA6 LYS 59 HB2 0.01 0.16 0.12 -0.04 1.87 2.12 1l1mA6 LYS 59 HB3 0.00 -0.05 0.09 -0.04 1.79 1.79 1l1mA6 LYS 59 HG2 0.00 -0.06 -0.00 -0.04 1.46 1.36 1l1mA6 LYS 59 HG3 0.00 0.24 0.03 -0.04 1.46 1.69 1l1mA6 LYS 59 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1l1mA6 LYS 59 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1l1mA6 LYS 59 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1l1mA6 LYS 59 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1l1mA6 GLN 60 H 0.01 0.20 0.21 -0.55 8.47 8.34 1l1mA6 GLN 60 HA 0.01 0.14 0.61 -0.75 4.36 4.36 1l1mA6 GLN 60 HB2 0.01 -0.13 0.11 -0.04 2.15 2.10 1l1mA6 GLN 60 HB3 0.01 0.16 -0.07 -0.04 2.02 2.07 1l1mA6 GLN 60 HG2 0.01 -0.03 -0.07 -0.04 2.40 2.27 1l1mA6 GLN 60 HG3 0.01 -0.04 -0.06 -0.04 2.39 2.25 1l1mA6 GLN 60 HE21 0.00 0.14 0.05 -0.04 6.97 7.11 1l1mA6 GLN 60 HE22 0.00 -0.08 0.01 -0.04 7.69 7.59 1l1mA6 SER 61 H 0.01 0.08 0.13 -0.55 8.46 8.13 1l1mA6 SER 61 HA 0.01 0.00 0.32 -0.75 4.49 4.07 1l1mA6 SER 61 HB2 0.00 0.27 0.10 -0.04 3.95 4.29 1l1mA6 SER 61 HB3 0.00 -0.12 0.18 -0.04 3.93 3.96 1l1mA6 LEU 62 H 0.00 0.10 0.08 -0.55 8.37 8.01 1l1mA6 LEU 62 HA 0.00 0.15 0.35 -0.75 4.35 4.10 1l1mA6 LEU 62 HB2 0.00 -0.00 0.11 -0.04 1.64 1.71 1l1mA6 LEU 62 HB3 0.00 0.03 0.07 -0.04 1.64 1.71 1l1mA6 LEU 62 HG 0.00 -0.05 0.00 -0.04 1.64 1.55 1l1mA6 LEU 62 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1l1mA6 LEU 62 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84