============================================================================= 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 27 1.000 2.547 0.493 -1.541 -99.200 -91.000 HIS 54 0.900 6.164 0.340 -16.336 -99.200 -91.000 TYR 60 0.840 0.975 6.877 -9.040 -99.200 -91.000 HIS 63 0.900 0.908 13.163 1.621 -99.200 -91.000 TYR 71 0.840 -10.707 -3.437 -7.489 -99.200 -91.000 TYR 72 0.840 -6.374 -9.573 -4.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m94A9 MET 1 H 0.00 0.00 0.13 -0.55 8.47 8.06 1m94A9 MET 1 HA 0.00 -0.15 0.06 -0.75 4.52 3.68 1m94A9 MET 1 HB2 0.01 0.00 -0.02 -0.04 2.15 2.10 1m94A9 MET 1 HB3 0.01 0.03 -0.20 -0.04 2.03 1.83 1m94A9 MET 1 HG2 0.02 0.02 -0.26 -0.04 2.63 2.37 1m94A9 MET 1 HG3 0.01 -0.12 -0.21 -0.04 2.56 2.20 1m94A9 MET 1 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1m94A9 ILE 2 H 0.00 0.64 0.21 -0.55 8.25 8.55 1m94A9 ILE 2 HA 0.01 0.20 0.91 -0.75 4.18 4.54 1m94A9 ILE 2 HB 0.00 -0.05 -0.06 -0.04 1.89 1.74 1m94A9 ILE 2 HG12 -0.05 -0.07 -0.06 -0.04 1.49 1.27 1m94A9 ILE 2 HG13 -0.03 -0.06 -0.10 -0.04 1.21 0.97 1m94A9 ILE 2 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 1m94A9 ILE 2 HD13 -0.08 0.05 -0.46 -0.04 0.88 0.35 1m94A9 GLU 3 H 0.02 0.11 0.20 -0.55 8.60 8.39 1m94A9 GLU 3 HA 0.04 0.18 0.96 -0.75 4.29 4.72 1m94A9 GLU 3 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 1m94A9 GLU 3 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1m94A9 GLU 3 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.22 1m94A9 GLU 3 HG3 0.02 0.02 -0.07 -0.04 2.34 2.26 1m94A9 VAL 4 H 0.08 0.63 0.32 -0.55 8.24 8.72 1m94A9 VAL 4 HA 0.04 0.11 1.02 -0.75 4.13 4.54 1m94A9 VAL 4 HB 0.06 0.06 -0.04 -0.04 2.12 2.17 1m94A9 VAL 4 HG13 -0.06 -0.00 -0.23 -0.04 0.97 0.64 1m94A9 VAL 4 HG23 0.28 -0.03 -0.03 -0.04 0.95 1.12 1m94A9 VAL 5 H 0.04 0.66 0.28 -0.55 8.24 8.68 1m94A9 VAL 5 HA 0.04 0.15 1.02 -0.75 4.13 4.58 1m94A9 VAL 5 HB 0.02 -0.01 0.18 -0.04 2.12 2.27 1m94A9 VAL 5 HG13 0.01 0.01 -0.10 -0.04 0.97 0.86 1m94A9 VAL 5 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 1m94A9 VAL 6 H 0.03 0.69 0.35 -0.55 8.24 8.76 1m94A9 VAL 6 HA 0.03 0.21 0.83 -0.75 4.13 4.45 1m94A9 VAL 6 HB -0.01 -0.01 0.01 -0.04 2.12 2.06 1m94A9 VAL 6 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.51 1m94A9 VAL 6 HG23 0.09 -0.00 -0.26 -0.04 0.95 0.74 1m94A9 ASN 7 H -0.02 0.55 0.24 -0.55 8.53 8.76 1m94A9 ASN 7 HA -0.04 0.13 1.04 -0.75 4.76 5.15 1m94A9 ASN 7 HB2 -0.03 0.12 0.13 -0.04 2.88 3.06 1m94A9 ASN 7 HB3 -0.01 -0.06 0.03 -0.04 2.79 2.70 1m94A9 ASN 7 HD21 0.00 -0.09 -0.10 -0.04 7.03 6.80 1m94A9 ASN 7 HD22 0.00 -0.02 0.06 -0.04 7.74 7.73 1m94A9 ASP 8 H -0.08 0.26 0.13 -0.55 8.40 8.16 1m94A9 ASP 8 HA -0.26 0.19 0.70 -0.75 4.63 4.51 1m94A9 ASP 8 HB2 -0.13 0.03 0.04 -0.04 2.71 2.60 1m94A9 ASP 8 HB3 -0.12 -0.18 -0.01 -0.04 2.70 2.35 1m94A9 ARG 9 H -0.47 0.33 0.32 -0.55 8.46 8.09 1m94A9 ARG 9 HA -0.11 0.12 0.44 -0.75 4.34 4.04 1m94A9 ARG 9 HB2 -0.24 0.01 0.18 -0.04 1.90 1.81 1m94A9 ARG 9 HB3 -0.42 -0.04 0.12 -0.04 1.80 1.43 1m94A9 ARG 9 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.57 1m94A9 ARG 9 HG3 -0.03 0.04 0.11 -0.04 1.67 1.75 1m94A9 ARG 9 HD2 0.19 -0.03 0.03 -0.04 3.22 3.38 1m94A9 ARG 9 HD3 0.12 0.00 0.01 -0.04 3.22 3.30 1m94A9 LEU 10 H -0.23 -0.01 -0.12 -0.55 8.37 7.47 1m94A9 LEU 10 HA -0.04 0.08 0.40 -0.75 4.35 4.04 1m94A9 LEU 10 HB2 -0.05 -0.11 0.06 -0.04 1.64 1.51 1m94A9 LEU 10 HB3 -0.00 0.09 -0.08 -0.04 1.64 1.60 1m94A9 LEU 10 HG -0.02 0.03 0.04 -0.04 1.64 1.65 1m94A9 LEU 10 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.89 1m94A9 LEU 10 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1m94A9 GLY 11 H -0.06 -0.08 -0.34 -0.55 8.43 7.41 1m94A9 GLY 11 HA2 -0.03 0.08 0.23 -0.51 4.01 3.79 1m94A9 GLY 11 HA3 -0.01 0.11 0.59 -0.51 4.01 4.19 1m94A9 LYS 12 H -0.04 0.42 0.20 -0.55 8.42 8.44 1m94A9 LYS 12 HA -0.00 0.19 0.69 -0.75 4.32 4.44 1m94A9 LYS 12 HB2 0.01 -0.05 -0.26 -0.04 1.87 1.53 1m94A9 LYS 12 HB3 -0.02 -0.16 -0.01 -0.04 1.79 1.56 1m94A9 LYS 12 HG2 0.01 -0.04 0.09 -0.04 1.46 1.49 1m94A9 LYS 12 HG3 0.03 0.12 0.08 -0.04 1.46 1.64 1m94A9 LYS 12 HD2 0.08 0.08 -0.03 -0.04 1.69 1.78 1m94A9 LYS 12 HD3 0.12 -0.10 -0.08 -0.04 1.68 1.58 1m94A9 LYS 12 HE2 0.02 0.07 -0.10 -0.04 2.99 2.94 1m94A9 LYS 12 HE3 0.06 0.03 -0.10 -0.04 2.99 2.94 1m94A9 LYS 13 H -0.00 0.26 0.14 -0.55 8.42 8.26 1m94A9 LYS 13 HA -0.01 0.18 0.93 -0.75 4.32 4.67 1m94A9 LYS 13 HB2 -0.01 -0.01 -0.25 -0.04 1.87 1.56 1m94A9 LYS 13 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1m94A9 LYS 13 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 1m94A9 LYS 13 HG3 -0.01 0.04 0.02 -0.04 1.46 1.48 1m94A9 LYS 13 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.62 1m94A9 LYS 13 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1m94A9 LYS 13 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1m94A9 LYS 13 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 1m94A9 VAL 14 H -0.01 0.86 0.38 -0.55 8.24 8.93 1m94A9 VAL 14 HA 0.00 0.16 0.82 -0.75 4.13 4.35 1m94A9 VAL 14 HB -0.01 0.02 0.02 -0.04 2.12 2.10 1m94A9 VAL 14 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 1m94A9 VAL 14 HG23 -0.02 -0.03 -0.10 -0.04 0.95 0.75 1m94A9 ARG 15 H 0.01 0.21 0.19 -0.55 8.46 8.32 1m94A9 ARG 15 HA 0.03 0.21 1.13 -0.75 4.34 4.96 1m94A9 ARG 15 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1m94A9 ARG 15 HB3 0.02 -0.01 -0.05 -0.04 1.80 1.72 1m94A9 ARG 15 HG2 0.03 0.07 -0.09 -0.04 1.67 1.64 1m94A9 ARG 15 HG3 0.02 -0.01 -0.16 -0.04 1.67 1.48 1m94A9 ARG 15 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1m94A9 ARG 15 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 1m94A9 VAL 16 H 0.07 0.60 0.30 -0.55 8.24 8.66 1m94A9 VAL 16 HA 0.04 0.15 0.84 -0.75 4.13 4.40 1m94A9 VAL 16 HB -0.03 0.02 -0.21 -0.04 2.12 1.86 1m94A9 VAL 16 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 1m94A9 VAL 16 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.75 1m94A9 LYS 17 H 0.06 0.18 0.16 -0.55 8.42 8.27 1m94A9 LYS 17 HA 0.08 0.20 1.16 -0.75 4.32 5.01 1m94A9 LYS 17 HB2 0.04 0.03 -0.04 -0.04 1.87 1.86 1m94A9 LYS 17 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.73 1m94A9 LYS 17 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 1m94A9 LYS 17 HG3 0.04 -0.05 0.21 -0.04 1.46 1.62 1m94A9 LYS 17 HD2 0.03 -0.02 -0.18 -0.04 1.69 1.48 1m94A9 LYS 17 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1m94A9 LYS 17 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 1m94A9 LYS 17 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 1m94A9 CYS 18 H 0.05 0.55 0.32 -0.55 8.50 8.87 1m94A9 CYS 18 HA 0.07 0.11 0.58 -0.75 4.58 4.58 1m94A9 CYS 18 HB2 0.10 -0.05 0.01 -0.04 2.97 2.99 1m94A9 CYS 18 HB3 0.28 0.12 -0.23 -0.04 2.97 3.09 1m94A9 LEU 19 H 0.02 0.15 0.15 -0.55 8.37 8.14 1m94A9 LEU 19 HA -0.01 0.13 0.73 -0.75 4.35 4.43 1m94A9 LEU 19 HB2 0.01 0.05 0.17 -0.04 1.64 1.83 1m94A9 LEU 19 HB3 -0.01 -0.19 0.04 -0.04 1.64 1.44 1m94A9 LEU 19 HG 0.00 0.07 0.05 -0.04 1.64 1.72 1m94A9 LEU 19 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 1m94A9 LEU 19 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.89 1m94A9 ALA 20 H -0.04 0.22 0.14 -0.55 8.40 8.18 1m94A9 ALA 20 HA -0.09 0.10 0.29 -0.75 4.34 3.88 1m94A9 ALA 20 HB3 -0.07 0.04 0.05 -0.04 1.41 1.38 1m94A9 GLU 21 H -0.02 -0.01 -0.33 -0.55 8.60 7.69 1m94A9 GLU 21 HA -0.02 0.10 0.56 -0.75 4.29 4.17 1m94A9 GLU 21 HB2 -0.01 0.04 0.05 -0.04 2.09 2.14 1m94A9 GLU 21 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1m94A9 GLU 21 HG2 -0.01 0.05 0.00 -0.04 2.34 2.34 1m94A9 GLU 21 HG3 -0.01 -0.20 -0.02 -0.04 2.34 2.07 1m94A9 ASP 22 H -0.01 0.10 -0.36 -0.55 8.40 7.58 1m94A9 ASP 22 HA 0.01 0.04 0.43 -0.75 4.63 4.36 1m94A9 ASP 22 HB2 0.01 0.14 0.18 -0.04 2.71 3.00 1m94A9 ASP 22 HB3 0.05 0.06 -0.01 -0.04 2.70 2.75 1m94A9 SER 23 H 0.03 0.09 0.21 -0.55 8.46 8.24 1m94A9 SER 23 HA 0.04 0.02 0.71 -0.75 4.49 4.51 1m94A9 SER 23 HB2 0.03 0.22 0.14 -0.04 3.95 4.30 1m94A9 SER 23 HB3 0.02 0.10 0.12 -0.04 3.93 4.13 1m94A9 VAL 24 H 0.10 0.69 0.29 -0.55 8.24 8.77 1m94A9 VAL 24 HA 0.20 0.05 0.30 -0.75 4.13 3.93 1m94A9 VAL 24 HB 0.13 0.15 -0.37 -0.04 2.12 1.99 1m94A9 VAL 24 HG13 0.13 -0.00 -0.43 -0.04 0.97 0.62 1m94A9 VAL 24 HG23 0.22 0.01 -0.15 -0.04 0.95 0.99 1m94A9 GLY 25 H 0.05 0.24 -0.13 -0.55 8.43 8.05 1m94A9 GLY 25 HA2 0.01 0.09 0.39 -0.51 4.01 3.99 1m94A9 GLY 25 HA3 -0.00 0.11 0.31 -0.51 4.01 3.92 1m94A9 ASP 26 H 0.05 0.11 -0.26 -0.55 8.40 7.75 1m94A9 ASP 26 HA 0.03 0.09 0.45 -0.75 4.63 4.44 1m94A9 ASP 26 HB2 0.03 -0.01 0.13 -0.04 2.71 2.82 1m94A9 ASP 26 HB3 0.07 0.08 0.09 -0.04 2.70 2.90 1m94A9 PHE 27 H 0.19 0.41 -0.28 -0.55 8.34 8.11 1m94A9 PHE 27 HA 0.00 0.02 0.30 -0.75 4.62 4.19 1m94A9 PHE 27 HB2 0.01 0.02 -0.05 -0.04 3.15 3.09 1m94A9 PHE 27 HB3 0.00 0.13 0.09 -0.04 3.06 3.23 1m94A9 PHE 27 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.09 1m94A9 PHE 27 HE2 -0.02 0.02 -0.20 -0.04 7.38 7.14 1m94A9 PHE 27 HZ -0.01 0.02 -0.19 -0.04 7.32 7.09 1m94A9 LYS 28 H 0.04 0.64 -0.25 -0.55 8.42 8.30 1m94A9 LYS 28 HA -0.27 0.02 0.39 -0.75 4.32 3.70 1m94A9 LYS 28 HB2 -0.02 0.14 0.13 -0.04 1.87 2.08 1m94A9 LYS 28 HB3 -0.05 -0.09 -0.03 -0.04 1.79 1.58 1m94A9 LYS 28 HG2 -0.10 -0.06 -0.10 -0.04 1.46 1.17 1m94A9 LYS 28 HG3 0.02 0.09 -0.07 -0.04 1.46 1.46 1m94A9 LYS 28 HD2 -0.00 -0.09 -0.06 -0.04 1.69 1.50 1m94A9 LYS 28 HD3 -0.01 0.14 -0.06 -0.04 1.68 1.71 1m94A9 LYS 28 HE2 0.03 0.10 -0.01 -0.04 2.99 3.08 1m94A9 LYS 28 HE3 0.04 -0.09 -0.22 -0.04 2.99 2.69 1m94A9 LYS 29 H -0.02 0.39 -0.27 -0.55 8.42 7.97 1m94A9 LYS 29 HA -0.03 -0.01 0.41 -0.75 4.32 3.94 1m94A9 LYS 29 HB2 0.00 0.11 0.26 -0.04 1.87 2.21 1m94A9 LYS 29 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1m94A9 LYS 29 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.45 1m94A9 LYS 29 HG3 -0.01 0.17 0.10 -0.04 1.46 1.68 1m94A9 LYS 29 HD2 0.01 -0.07 -0.00 -0.04 1.69 1.58 1m94A9 LYS 29 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1m94A9 LYS 29 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1m94A9 LYS 29 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1m94A9 VAL 30 H -0.03 0.53 -0.14 -0.55 8.24 8.04 1m94A9 VAL 30 HA -0.02 0.05 0.44 -0.75 4.13 3.85 1m94A9 VAL 30 HB -0.01 0.08 0.07 -0.04 2.12 2.21 1m94A9 VAL 30 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1m94A9 VAL 30 HG23 0.04 0.04 0.07 -0.04 0.95 1.06 1m94A9 LEU 31 H -0.19 0.36 -0.34 -0.55 8.37 7.65 1m94A9 LEU 31 HA -0.12 0.04 0.40 -0.75 4.35 3.92 1m94A9 LEU 31 HB2 -0.33 0.10 0.14 -0.04 1.64 1.52 1m94A9 LEU 31 HB3 -0.17 -0.06 -0.12 -0.04 1.64 1.25 1m94A9 LEU 31 HG -0.35 -0.01 -0.08 -0.04 1.64 1.15 1m94A9 LEU 31 HD13 -1.02 -0.01 -0.16 -0.04 0.93 -0.30 1m94A9 LEU 31 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.57 1m94A9 SER 32 H -0.08 0.71 -0.19 -0.55 8.46 8.35 1m94A9 SER 32 HA -0.02 -0.26 0.34 -0.75 4.49 3.80 1m94A9 SER 32 HB2 -0.03 0.03 0.01 -0.04 3.95 3.91 1m94A9 SER 32 HB3 -0.03 0.32 0.11 -0.04 3.93 4.28 1m94A9 LEU 33 H -0.04 0.31 -0.82 -0.55 8.37 7.28 1m94A9 LEU 33 HA -0.01 0.04 0.47 -0.75 4.35 4.10 1m94A9 LEU 33 HB2 -0.02 0.22 0.19 -0.04 1.64 1.99 1m94A9 LEU 33 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1m94A9 LEU 33 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 1m94A9 LEU 33 HD13 -0.01 -0.01 0.10 -0.04 0.93 0.97 1m94A9 LEU 33 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1m94A9 GLN 34 H -0.03 0.29 0.04 -0.55 8.47 8.22 1m94A9 GLN 34 HA -0.01 0.12 0.61 -0.75 4.36 4.33 1m94A9 GLN 34 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1m94A9 GLN 34 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.09 1m94A9 GLN 34 HG2 -0.03 0.18 0.21 -0.04 2.40 2.72 1m94A9 GLN 34 HG3 -0.02 -0.06 -0.12 -0.04 2.39 2.14 1m94A9 GLN 34 HE21 -0.03 0.08 0.16 -0.04 6.97 7.14 1m94A9 GLN 34 HE22 -0.03 -0.08 -0.01 -0.04 7.69 7.54 1m94A9 ILE 35 H -0.02 0.38 -0.06 -0.55 8.25 8.00 1m94A9 ILE 35 HA 0.01 0.18 0.68 -0.75 4.18 4.30 1m94A9 ILE 35 HB 0.09 0.01 -0.14 -0.04 1.89 1.81 1m94A9 ILE 35 HG12 -0.02 0.30 -0.20 -0.04 1.49 1.52 1m94A9 ILE 35 HG13 0.01 -0.27 -0.11 -0.04 1.21 0.79 1m94A9 ILE 35 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 1m94A9 ILE 35 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.66 1m94A9 GLY 36 H -0.01 0.19 -0.10 -0.55 8.43 7.95 1m94A9 GLY 36 HA2 -0.02 0.13 0.39 -0.51 4.01 4.00 1m94A9 GLY 36 HA3 -0.02 0.10 0.46 -0.51 4.01 4.04 1m94A9 THR 37 H 0.00 -0.04 0.01 -0.55 8.28 7.70 1m94A9 THR 37 HA -0.02 0.26 0.78 -0.75 4.39 4.65 1m94A9 THR 37 HB 0.08 -0.05 -0.12 -0.04 4.32 4.18 1m94A9 THR 37 HG23 0.16 -0.02 -0.08 -0.04 1.22 1.23 1m94A9 GLN 38 H -0.01 -0.03 0.02 -0.55 8.47 7.91 1m94A9 GLN 38 HA -0.01 0.08 0.35 -0.75 4.36 4.03 1m94A9 GLN 38 HB2 -0.00 0.25 -0.21 -0.04 2.15 2.16 1m94A9 GLN 38 HB3 -0.00 -0.02 -0.05 -0.04 2.02 1.91 1m94A9 GLN 38 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.32 1m94A9 GLN 38 HG3 -0.01 -0.01 -0.06 -0.04 2.39 2.27 1m94A9 GLN 38 HE21 -0.02 -0.03 -0.28 -0.04 6.97 6.61 1m94A9 GLN 38 HE22 -0.02 0.05 -0.12 -0.04 7.69 7.56 1m94A9 PRO 39 HA -0.01 0.07 0.35 -0.51 4.44 4.33 1m94A9 PRO 39 HB2 -0.01 0.02 0.23 -0.04 2.28 2.48 1m94A9 PRO 39 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 1m94A9 PRO 39 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1m94A9 PRO 39 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1m94A9 PRO 39 HD2 -0.01 0.15 0.10 -0.04 3.68 3.89 1m94A9 PRO 39 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 1m94A9 ASN 40 H 0.01 0.51 -0.02 -0.55 8.53 8.48 1m94A9 ASN 40 HA 0.02 0.08 0.57 -0.75 4.76 4.67 1m94A9 ASN 40 HB2 0.01 -0.06 -0.33 -0.04 2.88 2.46 1m94A9 ASN 40 HB3 0.02 0.04 -0.09 -0.04 2.79 2.72 1m94A9 ASN 40 HD21 0.00 -0.03 -0.16 -0.04 7.03 6.80 1m94A9 ASN 40 HD22 0.01 -0.06 0.03 -0.04 7.74 7.67 1m94A9 LYS 41 H 0.03 0.33 0.16 -0.55 8.42 8.39 1m94A9 LYS 41 HA 0.06 0.15 0.77 -0.75 4.32 4.54 1m94A9 LYS 41 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 1m94A9 LYS 41 HB3 0.07 0.03 0.17 -0.04 1.79 2.02 1m94A9 LYS 41 HG2 0.08 -0.16 0.21 -0.04 1.46 1.55 1m94A9 LYS 41 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 1m94A9 LYS 41 HD2 0.02 0.05 0.02 -0.04 1.69 1.73 1m94A9 LYS 41 HD3 -0.00 0.02 0.06 -0.04 1.68 1.71 1m94A9 LYS 41 HE2 0.14 -0.13 0.13 -0.04 2.99 3.09 1m94A9 LYS 41 HE3 0.09 0.13 -0.04 -0.04 2.99 3.13 1m94A9 ILE 42 H 0.04 -0.01 -0.26 -0.55 8.25 7.47 1m94A9 ILE 42 HA 0.08 0.20 0.84 -0.75 4.18 4.55 1m94A9 ILE 42 HB -0.01 -0.07 0.05 -0.04 1.89 1.81 1m94A9 ILE 42 HG12 0.07 -0.00 -0.15 -0.04 1.49 1.36 1m94A9 ILE 42 HG13 0.04 0.17 -0.16 -0.04 1.21 1.21 1m94A9 ILE 42 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1m94A9 ILE 42 HD13 -0.04 -0.06 -0.25 -0.04 0.88 0.48 1m94A9 VAL 43 H -0.01 0.59 0.26 -0.55 8.24 8.53 1m94A9 VAL 43 HA 0.01 0.17 0.87 -0.75 4.13 4.43 1m94A9 VAL 43 HB 0.08 -0.09 -0.02 -0.04 2.12 2.06 1m94A9 VAL 43 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.71 1m94A9 VAL 43 HG23 0.04 0.02 -0.38 -0.04 0.95 0.58 1m94A9 LEU 44 H 0.00 0.23 0.11 -0.55 8.37 8.17 1m94A9 LEU 44 HA 0.01 0.40 0.94 -0.75 4.35 4.94 1m94A9 LEU 44 HB2 0.05 -0.02 0.10 -0.04 1.64 1.72 1m94A9 LEU 44 HB3 0.10 0.01 -0.05 -0.04 1.64 1.66 1m94A9 LEU 44 HG -0.03 -0.07 -0.30 -0.04 1.64 1.21 1m94A9 LEU 44 HD13 -0.03 0.00 -0.17 -0.04 0.93 0.69 1m94A9 LEU 44 HD23 0.09 0.04 -0.15 -0.04 0.89 0.82 1m94A9 GLN 45 H 0.02 0.58 0.29 -0.55 8.47 8.81 1m94A9 GLN 45 HA -0.05 0.48 0.95 -0.75 4.36 4.98 1m94A9 GLN 45 HB2 0.04 -0.05 0.11 -0.04 2.15 2.21 1m94A9 GLN 45 HB3 0.00 -0.09 -0.07 -0.04 2.02 1.82 1m94A9 GLN 45 HG2 0.03 -0.02 -0.80 -0.04 2.40 1.56 1m94A9 GLN 45 HG3 0.17 0.02 -0.26 -0.04 2.39 2.28 1m94A9 GLN 45 HE21 0.06 -0.01 -0.10 -0.04 6.97 6.88 1m94A9 GLN 45 HE22 -0.12 0.03 -0.12 -0.04 7.69 7.45 1m94A9 LYS 46 H -0.08 0.71 0.16 -0.55 8.42 8.66 1m94A9 LYS 46 HA -0.01 0.17 0.94 -0.75 4.32 4.67 1m94A9 LYS 46 HB2 -0.10 -0.08 -0.05 -0.04 1.87 1.60 1m94A9 LYS 46 HB3 -0.05 0.07 0.14 -0.04 1.79 1.90 1m94A9 LYS 46 HG2 0.01 0.12 -0.06 -0.04 1.46 1.49 1m94A9 LYS 46 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 1m94A9 LYS 46 HD2 -0.03 -0.05 -0.10 -0.04 1.69 1.47 1m94A9 LYS 46 HD3 -0.07 -0.09 -0.13 -0.04 1.68 1.34 1m94A9 LYS 46 HE2 0.01 0.08 -0.20 -0.04 2.99 2.85 1m94A9 LYS 46 HE3 -0.03 0.20 -0.42 -0.04 2.99 2.70 1m94A9 GLY 47 H 0.01 0.23 0.03 -0.55 8.43 8.15 1m94A9 GLY 47 HA2 0.01 0.02 0.31 -0.51 4.01 3.83 1m94A9 GLY 47 HA3 0.02 0.13 0.42 -0.51 4.01 4.07 1m94A9 GLY 48 H 0.01 0.01 -0.18 -0.55 8.43 7.72 1m94A9 GLY 48 HA2 0.00 -0.04 0.20 -0.51 4.01 3.67 1m94A9 GLY 48 HA3 0.01 0.13 0.45 -0.51 4.01 4.08 1m94A9 SER 49 H -0.02 -0.09 -0.32 -0.55 8.46 7.49 1m94A9 SER 49 HA 0.01 0.13 0.70 -0.75 4.49 4.58 1m94A9 SER 49 HB2 0.02 0.30 -0.28 -0.04 3.95 3.95 1m94A9 SER 49 HB3 -0.05 -0.10 -0.06 -0.04 3.93 3.68 1m94A9 VAL 50 H -0.00 0.17 0.06 -0.55 8.24 7.91 1m94A9 VAL 50 HA -0.07 0.23 0.63 -0.75 4.13 4.16 1m94A9 VAL 50 HB -0.03 -0.01 0.02 -0.04 2.12 2.06 1m94A9 VAL 50 HG13 0.04 -0.01 0.02 -0.04 0.97 0.97 1m94A9 VAL 50 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1m94A9 LEU 51 H -0.13 0.58 0.30 -0.55 8.37 8.57 1m94A9 LEU 51 HA -0.70 0.12 0.72 -0.75 4.35 3.74 1m94A9 LEU 51 HB2 -0.07 -0.08 0.11 -0.04 1.64 1.55 1m94A9 LEU 51 HB3 -0.26 -0.02 -0.06 -0.04 1.64 1.26 1m94A9 LEU 51 HG -0.24 0.23 -0.12 -0.04 1.64 1.46 1m94A9 LEU 51 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.60 1m94A9 LEU 51 HD23 -1.09 0.02 -0.25 -0.04 0.89 -0.47 1m94A9 LYS 52 H 0.26 0.22 0.14 -0.55 8.42 8.48 1m94A9 LYS 52 HA 0.09 0.23 0.85 -0.75 4.32 4.75 1m94A9 LYS 52 HB2 0.17 0.12 0.01 -0.04 1.87 2.13 1m94A9 LYS 52 HB3 0.22 -0.15 -0.00 -0.04 1.79 1.83 1m94A9 LYS 52 HG2 0.20 0.04 0.01 -0.04 1.46 1.67 1m94A9 LYS 52 HG3 0.17 -0.08 0.12 -0.04 1.46 1.62 1m94A9 LYS 52 HD2 0.08 -0.01 -0.26 -0.04 1.69 1.45 1m94A9 LYS 52 HD3 0.08 0.03 -0.06 -0.04 1.68 1.69 1m94A9 LYS 52 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1m94A9 LYS 52 HE3 0.08 -0.06 0.05 -0.04 2.99 3.02 1m94A9 ASP 53 H 0.05 0.28 0.12 -0.55 8.40 8.30 1m94A9 ASP 53 HA 0.03 -0.20 0.36 -0.75 4.63 4.07 1m94A9 ASP 53 HB2 -0.09 -0.04 0.11 -0.04 2.71 2.64 1m94A9 ASP 53 HB3 -0.03 0.09 0.09 -0.04 2.70 2.81 1m94A9 HIS 54 H 0.06 0.04 -0.35 -0.55 8.41 7.61 1m94A9 HIS 54 HA 0.03 0.07 0.40 -0.75 4.63 4.38 1m94A9 HIS 54 HB2 0.04 -0.02 -0.00 -0.04 3.26 3.24 1m94A9 HIS 54 HB3 0.02 0.05 0.06 -0.04 3.20 3.28 1m94A9 HIS 54 HD2 0.02 0.03 0.02 -0.04 6.97 6.99 1m94A9 HIS 54 HE1 0.02 0.04 0.01 -0.04 7.75 7.78 1m94A9 ILE 55 H 0.15 0.37 -0.41 -0.55 8.25 7.82 1m94A9 ILE 55 HA 0.01 0.17 0.89 -0.75 4.18 4.49 1m94A9 ILE 55 HB 0.24 -0.01 0.10 -0.04 1.89 2.18 1m94A9 ILE 55 HG12 -0.06 0.07 -0.02 -0.04 1.49 1.44 1m94A9 ILE 55 HG13 0.03 0.07 -0.24 -0.04 1.21 1.03 1m94A9 ILE 55 HG23 -0.55 0.05 0.02 -0.04 0.93 0.42 1m94A9 ILE 55 HD13 0.20 -0.05 -0.03 -0.04 0.88 0.96 1m94A9 SER 56 H -0.05 0.15 0.18 -0.55 8.46 8.19 1m94A9 SER 56 HA 0.04 -0.04 0.74 -0.75 4.49 4.47 1m94A9 SER 56 HB2 -0.01 0.13 0.03 -0.04 3.95 4.06 1m94A9 SER 56 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 1m94A9 LEU 57 H 0.02 0.62 0.23 -0.55 8.37 8.69 1m94A9 LEU 57 HA 0.12 0.03 0.33 -0.75 4.35 4.07 1m94A9 LEU 57 HB2 -0.06 0.27 0.08 -0.04 1.64 1.89 1m94A9 LEU 57 HB3 -0.12 -0.08 -0.04 -0.04 1.64 1.35 1m94A9 LEU 57 HG -0.02 -0.12 -0.23 -0.04 1.64 1.23 1m94A9 LEU 57 HD13 -0.19 0.01 -0.23 -0.04 0.93 0.48 1m94A9 LEU 57 HD23 -0.41 -0.01 -0.13 -0.04 0.89 0.30 1m94A9 GLU 58 H -0.03 0.22 -0.07 -0.55 8.60 8.18 1m94A9 GLU 58 HA -0.07 -0.00 0.40 -0.75 4.29 3.87 1m94A9 GLU 58 HB2 -0.04 0.11 0.11 -0.04 2.09 2.23 1m94A9 GLU 58 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 1m94A9 GLU 58 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.22 1m94A9 GLU 58 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 1m94A9 ASP 59 H -0.08 0.08 -0.49 -0.55 8.40 7.36 1m94A9 ASP 59 HA -0.12 0.07 0.40 -0.75 4.63 4.22 1m94A9 ASP 59 HB2 -0.17 -0.15 0.14 -0.04 2.71 2.49 1m94A9 ASP 59 HB3 -0.46 0.09 0.08 -0.04 2.70 2.36 1m94A9 TYR 60 H -0.10 0.23 -0.18 -0.55 8.29 7.69 1m94A9 TYR 60 HA -0.02 0.07 0.41 -0.75 4.56 4.27 1m94A9 TYR 60 HB2 -0.06 0.01 -0.01 -0.04 3.06 2.96 1m94A9 TYR 60 HB3 -0.03 0.01 -0.05 -0.04 2.98 2.87 1m94A9 TYR 60 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.03 1m94A9 TYR 60 HE2 0.02 0.02 -0.05 -0.04 6.85 6.79 1m94A9 GLU 61 H -0.02 0.16 -0.59 -0.55 8.60 7.60 1m94A9 GLU 61 HA -0.13 -0.02 0.31 -0.75 4.29 3.69 1m94A9 GLU 61 HB2 0.01 0.07 -0.48 -0.04 2.09 1.65 1m94A9 GLU 61 HB3 0.03 -0.03 0.30 -0.04 1.99 2.25 1m94A9 GLU 61 HG2 0.08 -0.05 -0.01 -0.04 2.34 2.32 1m94A9 GLU 61 HG3 -0.07 -0.05 -0.03 -0.04 2.34 2.15 1m94A9 VAL 62 H -0.18 0.10 -0.02 -0.55 8.24 7.59 1m94A9 VAL 62 HA -0.15 0.16 0.61 -0.75 4.13 4.01 1m94A9 VAL 62 HB -0.16 0.01 -0.08 -0.04 2.12 1.84 1m94A9 VAL 62 HG13 -0.17 -0.02 -0.20 -0.04 0.97 0.55 1m94A9 VAL 62 HG23 -0.20 -0.01 -0.13 -0.04 0.95 0.57 1m94A9 HIS 63 H -0.03 0.16 0.09 -0.55 8.41 8.09 1m94A9 HIS 63 HA -0.02 0.15 0.82 -0.75 4.63 4.83 1m94A9 HIS 63 HB2 -0.01 0.01 -0.04 -0.04 3.26 3.18 1m94A9 HIS 63 HB3 -0.01 0.00 0.05 -0.04 3.20 3.20 1m94A9 HIS 63 HD2 -0.00 0.05 -0.10 -0.04 6.97 6.87 1m94A9 HIS 63 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 1m94A9 ASP 64 H 0.11 0.13 0.11 -0.55 8.40 8.20 1m94A9 ASP 64 HA 0.02 -0.05 0.50 -0.75 4.63 4.34 1m94A9 ASP 64 HB2 0.04 0.00 0.17 -0.04 2.71 2.87 1m94A9 ASP 64 HB3 0.03 0.08 0.04 -0.04 2.70 2.81 1m94A9 GLN 65 H 0.02 0.42 0.39 -0.55 8.47 8.76 1m94A9 GLN 65 HA 0.02 0.04 0.40 -0.75 4.36 4.07 1m94A9 GLN 65 HB2 0.02 0.19 -0.03 -0.04 2.15 2.29 1m94A9 GLN 65 HB3 0.01 -0.02 0.20 -0.04 2.02 2.18 1m94A9 GLN 65 HG2 0.02 -0.14 -0.10 -0.04 2.40 2.14 1m94A9 GLN 65 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 1m94A9 GLN 65 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 1m94A9 GLN 65 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1m94A9 THR 66 H 0.03 0.12 -0.07 -0.55 8.28 7.81 1m94A9 THR 66 HA 0.04 0.15 0.61 -0.75 4.39 4.44 1m94A9 THR 66 HB 0.07 0.07 -0.04 -0.04 4.32 4.38 1m94A9 THR 66 HG23 -0.01 -0.06 -0.09 -0.04 1.22 1.02 1m94A9 ASN 67 H 0.02 0.16 0.17 -0.55 8.53 8.33 1m94A9 ASN 67 HA 0.02 0.17 0.91 -0.75 4.76 5.11 1m94A9 ASN 67 HB2 0.02 -0.02 0.19 -0.04 2.88 3.02 1m94A9 ASN 67 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 1m94A9 ASN 67 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 1m94A9 ASN 67 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1m94A9 LEU 68 H 0.03 0.79 0.42 -0.55 8.37 9.06 1m94A9 LEU 68 HA 0.02 0.18 0.98 -0.75 4.35 4.78 1m94A9 LEU 68 HB2 0.09 0.05 -0.10 -0.04 1.64 1.64 1m94A9 LEU 68 HB3 0.09 -0.03 -0.10 -0.04 1.64 1.56 1m94A9 LEU 68 HG 0.01 0.08 -0.14 -0.04 1.64 1.55 1m94A9 LEU 68 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 1m94A9 LEU 68 HD23 0.05 -0.02 -0.22 -0.04 0.89 0.67 1m94A9 GLU 69 H 0.02 0.45 0.36 -0.55 8.60 8.89 1m94A9 GLU 69 HA -0.01 0.33 1.04 -0.75 4.29 4.89 1m94A9 GLU 69 HB2 0.03 0.09 0.23 -0.04 2.09 2.40 1m94A9 GLU 69 HB3 0.08 -0.05 0.02 -0.04 1.99 1.99 1m94A9 GLU 69 HG2 0.06 -0.05 0.04 -0.04 2.34 2.35 1m94A9 GLU 69 HG3 -0.02 0.13 0.18 -0.04 2.34 2.59 1m94A9 LEU 70 H -0.11 0.55 0.17 -0.55 8.37 8.44 1m94A9 LEU 70 HA -0.09 0.24 0.93 -0.75 4.35 4.67 1m94A9 LEU 70 HB2 -0.11 -0.03 -0.36 -0.04 1.64 1.10 1m94A9 LEU 70 HB3 -0.23 -0.11 -0.19 -0.04 1.64 1.07 1m94A9 LEU 70 HG -0.48 0.04 -0.20 -0.04 1.64 0.96 1m94A9 LEU 70 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 1m94A9 LEU 70 HD23 -0.08 -0.00 -0.18 -0.04 0.89 0.58 1m94A9 TYR 71 H -0.13 0.38 0.29 -0.55 8.29 8.28 1m94A9 TYR 71 HA -0.30 0.04 0.79 -0.75 4.56 4.33 1m94A9 TYR 71 HB2 -0.10 0.08 -0.14 -0.04 3.06 2.85 1m94A9 TYR 71 HB3 -0.08 0.03 -0.12 -0.04 2.98 2.76 1m94A9 TYR 71 HD2 -0.05 -0.00 -0.06 -0.04 7.15 6.99 1m94A9 TYR 71 HE2 -0.02 0.01 0.02 -0.04 6.85 6.82 1m94A9 TYR 72 H 0.08 0.14 0.17 -0.55 8.29 8.12 1m94A9 TYR 72 HA 0.05 0.34 1.02 -0.75 4.56 5.22 1m94A9 TYR 72 HB2 0.04 -0.05 0.14 -0.04 3.06 3.15 1m94A9 TYR 72 HB3 0.03 0.11 0.05 -0.04 2.98 3.13 1m94A9 TYR 72 HD2 -0.01 0.10 0.02 -0.04 7.15 7.21 1m94A9 TYR 72 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.64 1m94A9 LEU 73 H 0.17 0.46 0.13 -0.55 8.37 8.58 1m94A9 LEU 73 HA 0.07 0.10 0.28 -0.75 4.35 4.05 1m94A9 LEU 73 HB2 0.07 0.02 0.10 -0.04 1.64 1.80 1m94A9 LEU 73 HB3 0.05 0.01 0.08 -0.04 1.64 1.73 1m94A9 LEU 73 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 1m94A9 LEU 73 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 1m94A9 LEU 73 HD23 0.03 -0.00 0.00 -0.04 0.89 0.87