============================================================================= 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. HIS 3 0.900 24.974 9.237 5.934 -99.200 -91.000 TYR 9 0.840 7.867 -1.988 2.080 -99.200 -91.000 TYR 30 0.840 -10.286 -3.374 -5.021 -99.200 -91.000 PHE 53 1.000 0.631 -3.444 -2.186 -99.200 -91.000 PHE 73 1.000 -9.216 1.184 3.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5hA12 GLY 26 HA2 0.01 0.01 0.07 -0.51 4.01 3.58 1n5hA12 GLY 26 HA3 0.01 -0.12 0.18 -0.51 4.01 3.58 1n5hA12 SER 27 H 0.02 0.05 0.03 -0.55 8.46 8.00 1n5hA12 SER 27 HA 0.02 -0.03 0.34 -0.75 4.49 4.07 1n5hA12 SER 27 HB2 0.05 -0.02 0.12 -0.04 3.95 4.07 1n5hA12 SER 27 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 1n5hA12 HIS 28 H 0.13 0.06 0.20 -0.55 8.41 8.26 1n5hA12 HIS 28 HA 0.00 -0.02 0.54 -0.75 4.63 4.40 1n5hA12 HIS 28 HB2 0.00 -0.07 0.15 -0.04 3.26 3.31 1n5hA12 HIS 28 HB3 0.00 0.03 0.21 -0.04 3.20 3.40 1n5hA12 HIS 28 HD2 0.00 -0.02 -0.20 -0.04 6.97 6.71 1n5hA12 HIS 28 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1n5hA12 MET 29 H -0.22 0.13 0.23 -0.55 8.47 8.07 1n5hA12 MET 29 HA -0.02 0.18 0.77 -0.75 4.52 4.70 1n5hA12 MET 29 HB2 -0.06 0.07 0.04 -0.04 2.15 2.17 1n5hA12 MET 29 HB3 -0.06 -0.06 -0.02 -0.04 2.03 1.85 1n5hA12 MET 29 HG2 -0.01 0.02 -0.01 -0.04 2.63 2.59 1n5hA12 MET 29 HG3 -0.01 0.02 -0.11 -0.04 2.56 2.42 1n5hA12 MET 29 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1n5hA12 GLN 30 H -0.01 0.18 -0.02 -0.55 8.47 8.08 1n5hA12 GLN 30 HA -0.04 0.13 0.67 -0.75 4.36 4.36 1n5hA12 GLN 30 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 1n5hA12 GLN 30 HB3 0.01 0.07 -0.19 -0.04 2.02 1.87 1n5hA12 GLN 30 HG2 0.14 0.06 -0.14 -0.04 2.40 2.42 1n5hA12 GLN 30 HG3 0.04 -0.01 0.07 -0.04 2.39 2.45 1n5hA12 GLN 30 HE21 0.03 -0.01 0.17 -0.04 6.97 7.12 1n5hA12 GLN 30 HE22 0.03 -0.01 0.05 -0.04 7.69 7.72 1n5hA12 ALA 31 H -0.01 0.25 0.04 -0.55 8.40 8.13 1n5hA12 ALA 31 HA 0.01 0.13 0.56 -0.75 4.34 4.29 1n5hA12 ALA 31 HB3 0.02 0.02 -0.12 -0.04 1.41 1.28 1n5hA12 LEU 32 H 0.01 0.15 0.06 -0.55 8.37 8.05 1n5hA12 LEU 32 HA 0.00 0.03 0.43 -0.75 4.35 4.06 1n5hA12 LEU 32 HB2 0.01 0.10 0.04 -0.04 1.64 1.75 1n5hA12 LEU 32 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.58 1n5hA12 LEU 32 HG -0.00 -0.04 0.01 -0.04 1.64 1.57 1n5hA12 LEU 32 HD13 0.00 0.06 0.06 -0.04 0.93 1.02 1n5hA12 LEU 32 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 1n5hA12 SER 33 H 0.01 0.08 0.18 -0.55 8.46 8.18 1n5hA12 SER 33 HA 0.05 0.20 0.62 -0.75 4.49 4.61 1n5hA12 SER 33 HB2 0.03 -0.20 0.06 -0.04 3.95 3.79 1n5hA12 SER 33 HB3 0.03 0.12 0.13 -0.04 3.93 4.17 1n5hA12 TYR 34 H 0.17 0.26 0.21 -0.55 8.29 8.37 1n5hA12 TYR 34 HA 0.01 0.10 0.39 -0.75 4.56 4.31 1n5hA12 TYR 34 HB2 0.01 0.36 0.27 -0.04 3.06 3.66 1n5hA12 TYR 34 HB3 0.01 -0.09 0.20 -0.04 2.98 3.06 1n5hA12 TYR 34 HD2 0.03 -0.03 -0.03 -0.04 7.15 7.08 1n5hA12 TYR 34 HE2 0.06 0.14 0.05 -0.04 6.85 7.06 1n5hA12 ARG 35 H 0.11 0.09 -0.18 -0.55 8.46 7.93 1n5hA12 ARG 35 HA -0.10 0.11 0.39 -0.75 4.34 3.98 1n5hA12 ARG 35 HB2 0.07 0.04 0.10 -0.04 1.90 2.07 1n5hA12 ARG 35 HB3 0.01 -0.03 0.04 -0.04 1.80 1.77 1n5hA12 ARG 35 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 1n5hA12 ARG 35 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1n5hA12 ARG 35 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 1n5hA12 ARG 35 HD3 0.05 0.03 0.01 -0.04 3.22 3.27 1n5hA12 GLU 36 H -0.04 0.14 -0.33 -0.55 8.60 7.83 1n5hA12 GLU 36 HA -0.07 0.07 0.47 -0.75 4.29 4.01 1n5hA12 GLU 36 HB2 -0.03 0.05 0.19 -0.04 2.09 2.26 1n5hA12 GLU 36 HB3 -0.04 0.05 0.01 -0.04 1.99 1.97 1n5hA12 GLU 36 HG2 -0.02 0.02 0.06 -0.04 2.34 2.35 1n5hA12 GLU 36 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 1n5hA12 ALA 37 H -0.11 0.41 -0.18 -0.55 8.40 7.97 1n5hA12 ALA 37 HA -0.08 0.04 0.40 -0.75 4.34 3.95 1n5hA12 ALA 37 HB3 -0.10 0.05 0.05 -0.04 1.41 1.37 1n5hA12 VAL 38 H -0.34 0.53 -0.20 -0.55 8.24 7.67 1n5hA12 VAL 38 HA -0.26 0.03 0.40 -0.75 4.13 3.55 1n5hA12 VAL 38 HB -0.31 0.10 0.12 -0.04 2.12 1.99 1n5hA12 VAL 38 HG13 -0.38 -0.03 -0.05 -0.04 0.97 0.47 1n5hA12 VAL 38 HG23 -0.80 -0.01 0.01 -0.04 0.95 0.11 1n5hA12 LEU 39 H -0.19 0.40 -0.25 -0.55 8.37 7.78 1n5hA12 LEU 39 HA -0.18 -0.00 0.41 -0.75 4.35 3.82 1n5hA12 LEU 39 HB2 -0.10 0.15 0.24 -0.04 1.64 1.88 1n5hA12 LEU 39 HB3 -0.09 -0.04 0.04 -0.04 1.64 1.51 1n5hA12 LEU 39 HG -0.12 0.08 0.10 -0.04 1.64 1.66 1n5hA12 LEU 39 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.76 1n5hA12 LEU 39 HD23 -0.09 -0.01 0.03 -0.04 0.89 0.78 1n5hA12 ARG 40 H -0.11 0.48 -0.21 -0.55 8.46 8.07 1n5hA12 ARG 40 HA -0.07 0.02 0.46 -0.75 4.34 4.00 1n5hA12 ARG 40 HB2 -0.06 0.08 0.14 -0.04 1.90 2.02 1n5hA12 ARG 40 HB3 -0.06 0.08 0.08 -0.04 1.80 1.86 1n5hA12 ARG 40 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.54 1n5hA12 ARG 40 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 1n5hA12 ARG 40 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1n5hA12 ARG 40 HD3 -0.03 0.00 0.02 -0.04 3.22 3.17 1n5hA12 ALA 41 H -0.11 0.58 -0.17 -0.55 8.40 8.16 1n5hA12 ALA 41 HA -0.01 -0.00 0.32 -0.75 4.34 3.89 1n5hA12 ALA 41 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1n5hA12 VAL 42 H -0.27 0.77 -0.17 -0.55 8.24 8.02 1n5hA12 VAL 42 HA -0.10 0.01 0.38 -0.75 4.13 3.66 1n5hA12 VAL 42 HB -0.29 0.16 0.22 -0.04 2.12 2.16 1n5hA12 VAL 42 HG13 -0.10 -0.05 -0.04 -0.04 0.97 0.74 1n5hA12 VAL 42 HG23 -1.01 -0.03 -0.03 -0.04 0.95 -0.17 1n5hA12 ASP 43 H -0.10 0.50 -0.18 -0.55 8.40 8.07 1n5hA12 ASP 43 HA -0.04 -0.04 0.44 -0.75 4.63 4.24 1n5hA12 ASP 43 HB2 -0.07 0.27 0.26 -0.04 2.71 3.13 1n5hA12 ASP 43 HB3 -0.04 0.07 0.09 -0.04 2.70 2.77 1n5hA12 ARG 44 H -0.03 0.74 -0.16 -0.55 8.46 8.45 1n5hA12 ARG 44 HA -0.00 0.00 0.38 -0.75 4.34 3.97 1n5hA12 ARG 44 HB2 -0.00 0.13 0.18 -0.04 1.90 2.17 1n5hA12 ARG 44 HB3 0.01 -0.09 -0.03 -0.04 1.80 1.64 1n5hA12 ARG 44 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.60 1n5hA12 ARG 44 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.43 1n5hA12 ARG 44 HD2 -0.00 -0.05 -0.10 -0.04 3.22 3.03 1n5hA12 ARG 44 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1n5hA12 LEU 45 H 0.02 0.57 -0.22 -0.55 8.37 8.19 1n5hA12 LEU 45 HA 0.04 -0.02 0.41 -0.75 4.35 4.02 1n5hA12 LEU 45 HB2 0.10 -0.02 0.08 -0.04 1.64 1.76 1n5hA12 LEU 45 HB3 0.08 0.18 0.19 -0.04 1.64 2.06 1n5hA12 LEU 45 HG 0.07 0.02 -0.27 -0.04 1.64 1.41 1n5hA12 LEU 45 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 1n5hA12 LEU 45 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.89 1n5hA12 ASN 46 H 0.03 0.46 -0.18 -0.55 8.53 8.30 1n5hA12 ASN 46 HA 0.07 -0.02 0.44 -0.75 4.76 4.50 1n5hA12 ASN 46 HB2 0.01 0.09 0.22 -0.04 2.88 3.15 1n5hA12 ASN 46 HB3 0.03 -0.09 0.04 -0.04 2.79 2.73 1n5hA12 ASN 46 HD21 0.14 -0.01 -0.02 -0.04 7.03 7.09 1n5hA12 ASN 46 HD22 0.16 0.17 0.07 -0.04 7.74 8.10 1n5hA12 GLU 47 H 0.01 0.73 0.01 -0.55 8.60 8.80 1n5hA12 GLU 47 HA 0.01 0.02 0.43 -0.75 4.29 3.99 1n5hA12 GLU 47 HB2 -0.00 0.03 0.17 -0.04 2.09 2.24 1n5hA12 GLU 47 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 1n5hA12 GLU 47 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 1n5hA12 GLU 47 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 1n5hA12 GLN 48 H 0.01 0.55 -0.13 -0.55 8.47 8.36 1n5hA12 GLN 48 HA 0.01 0.01 0.51 -0.75 4.36 4.14 1n5hA12 GLN 48 HB2 0.01 0.17 0.18 -0.04 2.15 2.47 1n5hA12 GLN 48 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 1n5hA12 GLN 48 HG2 0.01 -0.11 0.02 -0.04 2.40 2.28 1n5hA12 GLN 48 HG3 0.01 0.01 0.08 -0.04 2.39 2.44 1n5hA12 GLN 48 HE21 0.01 -0.08 -0.01 -0.04 6.97 6.85 1n5hA12 GLN 48 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 1n5hA12 SER 49 H 0.03 0.41 -0.15 -0.55 8.46 8.20 1n5hA12 SER 49 HA 0.02 -0.05 0.47 -0.75 4.49 4.18 1n5hA12 SER 49 HB2 0.03 0.10 0.20 -0.04 3.95 4.25 1n5hA12 SER 49 HB3 0.05 0.03 0.14 -0.04 3.93 4.11 1n5hA12 SER 50 H 0.02 0.05 0.09 -0.55 8.46 8.07 1n5hA12 SER 50 HA 0.02 0.29 0.72 -0.75 4.49 4.77 1n5hA12 SER 50 HB2 0.02 -0.07 0.13 -0.04 3.95 3.98 1n5hA12 SER 50 HB3 0.02 -0.04 0.20 -0.04 3.93 4.07 1n5hA12 GLU 51 H 0.05 0.16 -0.44 -0.55 8.60 7.83 1n5hA12 GLU 51 HA 0.06 -0.01 0.42 -0.75 4.29 4.01 1n5hA12 GLU 51 HB2 0.12 0.08 -0.02 -0.04 2.09 2.24 1n5hA12 GLU 51 HB3 0.18 0.01 0.01 -0.04 1.99 2.15 1n5hA12 GLU 51 HG2 0.10 -0.03 0.02 -0.04 2.34 2.38 1n5hA12 GLU 51 HG3 0.06 -0.08 -0.03 -0.04 2.34 2.25 1n5hA12 ALA 52 H 0.07 0.04 0.17 -0.55 8.40 8.13 1n5hA12 ALA 52 HA 0.02 0.26 0.52 -0.75 4.34 4.39 1n5hA12 ALA 52 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 1n5hA12 ASN 53 H 0.05 0.03 0.02 -0.55 8.53 8.08 1n5hA12 ASN 53 HA -0.06 0.08 0.96 -0.75 4.76 4.99 1n5hA12 ASN 53 HB2 -0.05 -0.09 0.07 -0.04 2.88 2.77 1n5hA12 ASN 53 HB3 -0.28 0.08 -0.01 -0.04 2.79 2.53 1n5hA12 ASN 53 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.85 1n5hA12 ASN 53 HD22 -0.03 0.03 -0.06 -0.04 7.74 7.64 1n5hA12 LEU 54 H -0.10 0.35 0.21 -0.55 8.37 8.28 1n5hA12 LEU 54 HA 0.01 0.09 0.36 -0.75 4.35 4.05 1n5hA12 LEU 54 HB2 -0.09 0.25 0.16 -0.04 1.64 1.92 1n5hA12 LEU 54 HB3 -0.07 -0.12 -0.00 -0.04 1.64 1.41 1n5hA12 LEU 54 HG -0.03 -0.01 -0.24 -0.04 1.64 1.32 1n5hA12 LEU 54 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 1n5hA12 LEU 54 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1n5hA12 TYR 55 H 0.10 0.14 0.02 -0.55 8.29 8.00 1n5hA12 TYR 55 HA 0.08 0.37 0.70 -0.75 4.56 4.96 1n5hA12 TYR 55 HB2 0.05 -0.02 0.02 -0.04 3.06 3.07 1n5hA12 TYR 55 HB3 0.09 -0.08 -0.04 -0.04 2.98 2.91 1n5hA12 TYR 55 HD2 0.07 -0.00 -0.40 -0.04 7.15 6.78 1n5hA12 TYR 55 HE2 0.04 0.07 -0.08 -0.04 6.85 6.84 1n5hA12 ARG 56 H -0.04 0.28 0.00 -0.55 8.46 8.15 1n5hA12 ARG 56 HA -0.08 -0.01 0.42 -0.75 4.34 3.91 1n5hA12 ARG 56 HB2 -0.41 0.01 -0.10 -0.04 1.90 1.36 1n5hA12 ARG 56 HB3 -1.13 0.04 -0.09 -0.04 1.80 0.58 1n5hA12 ARG 56 HG2 -0.22 -0.15 -0.01 -0.04 1.67 1.25 1n5hA12 ARG 56 HG3 -0.41 0.12 -0.21 -0.04 1.67 1.13 1n5hA12 ARG 56 HD2 -0.89 -0.01 -0.27 -0.04 3.22 2.00 1n5hA12 ARG 56 HD3 -0.10 0.07 -0.15 -0.04 3.22 2.99 1n5hA12 LEU 57 H -0.06 0.08 0.11 -0.55 8.37 7.95 1n5hA12 LEU 57 HA 0.16 0.04 0.38 -0.75 4.35 4.18 1n5hA12 LEU 57 HB2 -0.19 -0.01 0.07 -0.04 1.64 1.47 1n5hA12 LEU 57 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1n5hA12 LEU 57 HG 0.12 0.11 -0.12 -0.04 1.64 1.71 1n5hA12 LEU 57 HD13 -0.43 -0.01 -0.12 -0.04 0.93 0.33 1n5hA12 LEU 57 HD23 0.05 -0.01 -0.47 -0.04 0.89 0.41 1n5hA12 LEU 58 H 0.26 0.57 0.63 -0.55 8.37 9.29 1n5hA12 LEU 58 HA 0.28 0.09 0.55 -0.75 4.35 4.52 1n5hA12 LEU 58 HB2 0.04 -0.02 0.02 -0.04 1.64 1.63 1n5hA12 LEU 58 HB3 0.08 -0.01 0.02 -0.04 1.64 1.69 1n5hA12 LEU 58 HG -0.08 -0.01 -0.17 -0.04 1.64 1.34 1n5hA12 LEU 58 HD13 -0.69 0.01 -0.04 -0.04 0.93 0.17 1n5hA12 LEU 58 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.65 1n5hA12 GLU 59 H 0.14 0.42 0.27 -0.55 8.60 8.89 1n5hA12 GLU 59 HA 0.08 0.19 0.76 -0.75 4.29 4.56 1n5hA12 GLU 59 HB2 0.06 -0.10 -0.05 -0.04 2.09 1.96 1n5hA12 GLU 59 HB3 0.07 0.03 -0.07 -0.04 1.99 1.97 1n5hA12 GLU 59 HG2 0.04 0.04 0.11 -0.04 2.34 2.49 1n5hA12 GLU 59 HG3 0.02 0.08 -0.20 -0.04 2.34 2.20 1n5hA12 LEU 60 H 0.09 0.20 0.16 -0.55 8.37 8.28 1n5hA12 LEU 60 HA 0.23 0.11 1.05 -0.75 4.35 4.98 1n5hA12 LEU 60 HB2 0.09 -0.01 -0.03 -0.04 1.64 1.64 1n5hA12 LEU 60 HB3 0.11 -0.02 0.10 -0.04 1.64 1.79 1n5hA12 LEU 60 HG 0.27 0.22 -0.16 -0.04 1.64 1.93 1n5hA12 LEU 60 HD13 0.20 0.04 0.13 -0.04 0.93 1.25 1n5hA12 LEU 60 HD23 0.18 -0.03 -0.03 -0.04 0.89 0.97 1n5hA12 ASP 61 H 0.22 0.63 0.39 -0.55 8.40 9.09 1n5hA12 ASP 61 HA 0.07 0.14 0.77 -0.75 4.63 4.86 1n5hA12 ASP 61 HB2 0.07 -0.08 -0.21 -0.04 2.71 2.45 1n5hA12 ASP 61 HB3 0.08 0.02 -0.11 -0.04 2.70 2.66 1n5hA12 GLN 62 H 0.02 0.13 0.04 -0.55 8.47 8.11 1n5hA12 GLN 62 HA -0.14 0.20 0.88 -0.75 4.36 4.54 1n5hA12 GLN 62 HB2 -0.02 -0.04 0.03 -0.04 2.15 2.08 1n5hA12 GLN 62 HB3 -0.04 -0.02 0.20 -0.04 2.02 2.13 1n5hA12 GLN 62 HG2 -0.10 0.02 -0.03 -0.04 2.40 2.25 1n5hA12 GLN 62 HG3 -0.15 0.04 0.03 -0.04 2.39 2.27 1n5hA12 GLN 62 HE21 -0.03 0.00 0.00 -0.04 6.97 6.90 1n5hA12 GLN 62 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.61 1n5hA12 PRO 63 HA -0.03 0.04 0.35 -0.51 4.44 4.30 1n5hA12 PRO 63 HB2 -0.01 0.16 -0.08 -0.04 2.28 2.31 1n5hA12 PRO 63 HB3 0.02 -0.08 -0.14 -0.04 2.02 1.78 1n5hA12 PRO 63 HG2 -0.15 0.12 0.01 -0.04 2.03 1.97 1n5hA12 PRO 63 HG3 0.14 -0.13 -0.02 -0.04 2.03 1.99 1n5hA12 PRO 63 HD2 -0.47 0.05 0.24 -0.04 3.68 3.46 1n5hA12 PRO 63 HD3 0.04 0.19 -0.16 -0.04 3.65 3.68 1n5hA12 PRO 64 HA -0.04 0.02 0.44 -0.51 4.44 4.35 1n5hA12 PRO 64 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.23 1n5hA12 PRO 64 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1n5hA12 PRO 64 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 1n5hA12 PRO 64 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 1n5hA12 PRO 64 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 1n5hA12 PRO 64 HD3 -0.02 0.12 0.15 -0.04 3.65 3.85 1n5hA12 LYS 65 H -0.03 0.09 0.13 -0.55 8.42 8.05 1n5hA12 LYS 65 HA -0.02 -0.07 0.33 -0.75 4.32 3.80 1n5hA12 LYS 65 HB2 -0.01 0.25 -0.11 -0.04 1.87 1.96 1n5hA12 LYS 65 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 1n5hA12 LYS 65 HG2 -0.01 -0.10 -0.09 -0.04 1.46 1.22 1n5hA12 LYS 65 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 1n5hA12 LYS 65 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1n5hA12 LYS 65 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1n5hA12 LYS 65 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1n5hA12 LYS 65 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1n5hA12 ALA 66 H -0.08 0.08 -0.07 -0.55 8.40 7.78 1n5hA12 ALA 66 HA -0.02 0.27 0.83 -0.75 4.34 4.67 1n5hA12 ALA 66 HB3 -0.42 0.04 -0.06 -0.04 1.41 0.93 1n5hA12 ASP 67 H -0.03 0.02 -0.09 -0.55 8.40 7.75 1n5hA12 ASP 67 HA 0.02 0.15 0.60 -0.75 4.63 4.65 1n5hA12 ASP 67 HB2 -0.05 -0.03 -0.33 -0.04 2.71 2.25 1n5hA12 ASP 67 HB3 -0.02 0.03 0.05 -0.04 2.70 2.72 1n5hA12 GLU 68 H 0.01 0.04 -0.05 -0.55 8.60 8.05 1n5hA12 GLU 68 HA 0.01 0.17 0.45 -0.75 4.29 4.17 1n5hA12 GLU 68 HB2 -0.00 -0.17 -0.26 -0.04 2.09 1.61 1n5hA12 GLU 68 HB3 0.00 0.03 0.16 -0.04 1.99 2.14 1n5hA12 GLU 68 HG2 0.01 0.10 0.25 -0.04 2.34 2.66 1n5hA12 GLU 68 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.18 1n5hA12 ASP 69 H 0.02 0.05 -0.13 -0.55 8.40 7.80 1n5hA12 ASP 69 HA 0.01 0.16 0.76 -0.75 4.63 4.81 1n5hA12 ASP 69 HB2 0.02 0.09 0.04 -0.04 2.71 2.82 1n5hA12 ASP 69 HB3 0.02 0.00 0.03 -0.04 2.70 2.71 1n5hA12 PRO 70 HA 0.03 0.05 0.44 -0.51 4.44 4.44 1n5hA12 PRO 70 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 1n5hA12 PRO 70 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1n5hA12 PRO 70 HG2 0.02 -0.03 0.11 -0.04 2.03 2.08 1n5hA12 PRO 70 HG3 0.02 0.11 0.01 -0.04 2.03 2.13 1n5hA12 PRO 70 HD2 0.02 0.15 0.09 -0.04 3.68 3.89 1n5hA12 PRO 70 HD3 0.02 0.11 -0.22 -0.04 3.65 3.52 1n5hA12 GLY 71 H 0.02 0.11 0.03 -0.55 8.43 8.04 1n5hA12 GLY 71 HA2 0.01 0.06 0.42 -0.51 4.01 3.99 1n5hA12 GLY 71 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1n5hA12 THR 72 H 0.02 -0.11 -0.39 -0.55 8.28 7.25 1n5hA12 THR 72 HA 0.01 0.06 0.43 -0.75 4.39 4.15 1n5hA12 THR 72 HB 0.02 0.18 -0.10 -0.04 4.32 4.37 1n5hA12 THR 72 HG23 0.01 -0.01 0.03 -0.04 1.22 1.22 1n5hA12 PRO 73 HA 0.03 -0.01 0.26 -0.51 4.44 4.21 1n5hA12 PRO 73 HB2 0.02 0.00 -0.18 -0.04 2.28 2.09 1n5hA12 PRO 73 HB3 0.02 0.02 -0.02 -0.04 2.02 2.00 1n5hA12 PRO 73 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 1n5hA12 PRO 73 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1n5hA12 PRO 73 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1n5hA12 PRO 73 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 1n5hA12 LYS 74 H 0.05 0.31 0.05 -0.55 8.42 8.27 1n5hA12 LYS 74 HA 0.06 0.28 0.82 -0.75 4.32 4.72 1n5hA12 LYS 74 HB2 0.07 -0.20 0.35 -0.04 1.87 2.05 1n5hA12 LYS 74 HB3 0.12 -0.07 0.16 -0.04 1.79 1.96 1n5hA12 LYS 74 HG2 0.15 -0.12 0.01 -0.04 1.46 1.47 1n5hA12 LYS 74 HG3 0.13 0.12 0.10 -0.04 1.46 1.78 1n5hA12 LYS 74 HD2 0.05 0.12 0.00 -0.04 1.69 1.82 1n5hA12 LYS 74 HD3 0.05 0.10 0.03 -0.04 1.68 1.82 1n5hA12 LYS 74 HE2 0.04 -0.14 -0.46 -0.04 2.99 2.38 1n5hA12 LYS 74 HE3 0.07 -0.04 -0.14 -0.04 2.99 2.83 1n5hA12 PRO 75 HA 0.06 0.06 0.60 -0.51 4.44 4.66 1n5hA12 PRO 75 HB2 0.03 -0.05 -0.01 -0.04 2.28 2.21 1n5hA12 PRO 75 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1n5hA12 PRO 75 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 1n5hA12 PRO 75 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 1n5hA12 PRO 75 HD2 0.04 0.22 0.36 -0.04 3.68 4.26 1n5hA12 PRO 75 HD3 0.03 0.27 0.27 -0.04 3.65 4.19 1n5hA12 VAL 76 H 0.11 0.93 0.55 -0.55 8.24 9.28 1n5hA12 VAL 76 HA 0.45 0.16 0.92 -0.75 4.13 4.91 1n5hA12 VAL 76 HB 0.23 -0.05 -0.00 -0.04 2.12 2.25 1n5hA12 VAL 76 HG13 0.17 -0.01 -0.05 -0.04 0.97 1.04 1n5hA12 VAL 76 HG23 0.15 0.03 -0.18 -0.04 0.95 0.91 1n5hA12 SER 77 H 0.37 0.26 0.18 -0.55 8.46 8.73 1n5hA12 SER 77 HA -0.24 0.21 0.87 -0.75 4.49 4.57 1n5hA12 SER 77 HB2 0.07 -0.05 -0.05 -0.04 3.95 3.87 1n5hA12 SER 77 HB3 -0.04 -0.00 -0.05 -0.04 3.93 3.80 1n5hA12 PHE 78 H -0.63 0.45 0.16 -0.55 8.34 7.77 1n5hA12 PHE 78 HA 0.05 0.02 0.63 -0.75 4.62 4.56 1n5hA12 PHE 78 HB2 0.05 0.11 0.12 -0.04 3.15 3.38 1n5hA12 PHE 78 HB3 0.05 0.03 0.04 -0.04 3.06 3.14 1n5hA12 PHE 78 HD2 0.03 -0.04 -0.40 -0.04 7.28 6.83 1n5hA12 PHE 78 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 1n5hA12 PHE 78 HZ -0.00 -0.00 -0.22 -0.04 7.32 7.06 1n5hA12 THR 79 H 0.23 0.75 0.36 -0.55 8.28 9.07 1n5hA12 THR 79 HA 0.09 0.33 1.22 -0.75 4.39 5.28 1n5hA12 THR 79 HB 0.07 0.05 -0.05 -0.04 4.32 4.35 1n5hA12 THR 79 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 1n5hA12 VAL 80 H 0.15 0.66 0.43 -0.55 8.24 8.93 1n5hA12 VAL 80 HA 0.28 0.05 0.98 -0.75 4.13 4.68 1n5hA12 VAL 80 HB 0.30 0.19 -0.28 -0.04 2.12 2.29 1n5hA12 VAL 80 HG13 0.34 -0.04 -0.26 -0.04 0.97 0.97 1n5hA12 VAL 80 HG23 0.06 -0.01 0.04 -0.04 0.95 1.00 1n5hA12 LYS 81 H 0.46 0.69 0.22 -0.55 8.42 9.24 1n5hA12 LYS 81 HA 0.29 0.32 0.98 -0.75 4.32 5.15 1n5hA12 LYS 81 HB2 -0.01 -0.07 -0.12 -0.04 1.87 1.62 1n5hA12 LYS 81 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.72 1n5hA12 LYS 81 HG2 -0.08 -0.00 -0.20 -0.04 1.46 1.14 1n5hA12 LYS 81 HG3 0.05 -0.12 -0.01 -0.04 1.46 1.33 1n5hA12 LYS 81 HD2 -0.24 -0.13 -0.09 -0.04 1.69 1.18 1n5hA12 LYS 81 HD3 -0.30 -0.05 -0.15 -0.04 1.68 1.13 1n5hA12 LYS 81 HE2 -0.05 -0.11 -0.14 -0.04 2.99 2.66 1n5hA12 LYS 81 HE3 -0.00 -0.03 -0.36 -0.04 2.99 2.56 1n5hA12 GLU 82 H 0.12 0.29 0.14 -0.55 8.60 8.60 1n5hA12 GLU 82 HA -0.55 0.32 0.55 -0.75 4.29 3.86 1n5hA12 GLU 82 HB2 -0.06 -0.06 0.25 -0.04 2.09 2.19 1n5hA12 GLU 82 HB3 -0.05 -0.07 0.10 -0.04 1.99 1.93 1n5hA12 GLU 82 HG2 -0.31 0.10 0.08 -0.04 2.34 2.17 1n5hA12 GLU 82 HG3 -0.39 -0.02 0.04 -0.04 2.34 1.93 1n5hA12 THR 83 H -0.16 0.35 0.19 -0.55 8.28 8.11 1n5hA12 THR 83 HA 0.14 -0.07 0.76 -0.75 4.39 4.48 1n5hA12 THR 83 HB -0.10 0.01 0.08 -0.04 4.32 4.27 1n5hA12 THR 83 HG23 -0.30 0.07 -0.08 -0.04 1.22 0.88 1n5hA12 VAL 84 H 0.00 0.16 -0.16 -0.55 8.24 7.69 1n5hA12 VAL 84 HA -0.01 0.10 0.37 -0.75 4.13 3.84 1n5hA12 VAL 84 HB -0.00 0.05 0.05 -0.04 2.12 2.18 1n5hA12 VAL 84 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.83 1n5hA12 VAL 84 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 1n5hA12 CYS 85 H -0.05 -0.01 -0.31 -0.55 8.50 7.59 1n5hA12 CYS 85 HA -0.03 0.20 0.73 -0.75 4.58 4.72 1n5hA12 CYS 85 HB2 -0.06 -0.07 0.09 -0.04 2.97 2.89 1n5hA12 CYS 85 HB3 -0.04 0.12 -0.06 -0.04 2.97 2.95 1n5hA12 PRO 86 HA -0.04 -0.12 0.67 -0.51 4.44 4.43 1n5hA12 PRO 86 HB2 -0.01 0.24 0.02 -0.04 2.28 2.49 1n5hA12 PRO 86 HB3 -0.02 -0.06 0.08 -0.04 2.02 1.97 1n5hA12 PRO 86 HG2 -0.01 0.05 0.00 -0.04 2.03 2.03 1n5hA12 PRO 86 HG3 -0.01 -0.00 0.06 -0.04 2.03 2.03 1n5hA12 PRO 86 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 1n5hA12 PRO 86 HD3 -0.02 0.30 0.29 -0.04 3.65 4.18 1n5hA12 ARG 87 H -0.01 0.43 0.04 -0.55 8.46 8.36 1n5hA12 ARG 87 HA -0.01 -0.12 0.48 -0.75 4.34 3.94 1n5hA12 ARG 87 HB2 0.01 -0.08 -0.41 -0.04 1.90 1.39 1n5hA12 ARG 87 HB3 0.02 0.17 -0.13 -0.04 1.80 1.81 1n5hA12 ARG 87 HG2 -0.00 -0.12 -0.07 -0.04 1.67 1.43 1n5hA12 ARG 87 HG3 0.02 -0.15 -0.24 -0.04 1.67 1.25 1n5hA12 ARG 87 HD2 0.03 0.09 -0.05 -0.04 3.22 3.25 1n5hA12 ARG 87 HD3 0.03 0.07 -0.05 -0.04 3.22 3.23 1n5hA12 PRO 88 HA -0.00 0.02 0.36 -0.51 4.44 4.31 1n5hA12 PRO 88 HB2 -0.00 0.06 -0.08 -0.04 2.28 2.21 1n5hA12 PRO 88 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 1n5hA12 PRO 88 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 1n5hA12 PRO 88 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1n5hA12 PRO 88 HD2 -0.00 0.02 0.20 -0.04 3.68 3.85 1n5hA12 PRO 88 HD3 0.00 0.12 0.31 -0.04 3.65 4.04 1n5hA12 THR 89 H -0.01 0.09 0.08 -0.55 8.28 7.89 1n5hA12 THR 89 HA -0.02 0.15 0.77 -0.75 4.39 4.54 1n5hA12 THR 89 HB -0.03 0.03 -0.03 -0.04 4.32 4.25 1n5hA12 THR 89 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.04 1n5hA12 ARG 90 H -0.02 0.08 0.12 -0.55 8.46 8.09 1n5hA12 ARG 90 HA -0.01 0.06 0.37 -0.75 4.34 4.01 1n5hA12 ARG 90 HB2 -0.01 -0.06 0.18 -0.04 1.90 1.97 1n5hA12 ARG 90 HB3 -0.01 0.00 -0.01 -0.04 1.80 1.74 1n5hA12 ARG 90 HG2 -0.01 0.04 0.04 -0.04 1.67 1.69 1n5hA12 ARG 90 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1n5hA12 ARG 90 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1n5hA12 ARG 90 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 1n5hA12 GLN 91 H -0.02 -0.03 -0.10 -0.55 8.47 7.77 1n5hA12 GLN 91 HA -0.02 0.18 0.72 -0.75 4.36 4.48 1n5hA12 GLN 91 HB2 -0.03 -0.09 0.04 -0.04 2.15 2.04 1n5hA12 GLN 91 HB3 -0.03 0.05 0.05 -0.04 2.02 2.04 1n5hA12 GLN 91 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.34 1n5hA12 GLN 91 HG3 -0.02 0.07 0.04 -0.04 2.39 2.43 1n5hA12 GLN 91 HE21 -0.02 0.07 -0.44 -0.04 6.97 6.54 1n5hA12 GLN 91 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.53 1n5hA12 PRO 92 HA -0.04 0.19 0.38 -0.51 4.44 4.47 1n5hA12 PRO 92 HB2 -0.06 -0.15 0.08 -0.04 2.28 2.11 1n5hA12 PRO 92 HB3 -0.04 0.10 0.13 -0.04 2.02 2.16 1n5hA12 PRO 92 HG2 -0.05 -0.11 0.03 -0.04 2.03 1.87 1n5hA12 PRO 92 HG3 -0.04 0.09 0.07 -0.04 2.03 2.11 1n5hA12 PRO 92 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 1n5hA12 PRO 92 HD3 -0.03 0.20 0.17 -0.04 3.65 3.95 1n5hA12 PRO 93 HA -0.09 0.13 0.36 -0.51 4.44 4.34 1n5hA12 PRO 93 HB2 -0.14 0.02 -0.12 -0.04 2.28 2.00 1n5hA12 PRO 93 HB3 -0.07 0.01 0.02 -0.04 2.02 1.94 1n5hA12 PRO 93 HG2 -0.08 -0.01 0.03 -0.04 2.03 1.92 1n5hA12 PRO 93 HG3 -0.03 0.09 -0.02 -0.04 2.03 2.03 1n5hA12 PRO 93 HD2 -0.05 0.08 0.23 -0.04 3.68 3.89 1n5hA12 PRO 93 HD3 -0.04 0.24 0.16 -0.04 3.65 3.97 1n5hA12 GLU 94 H -0.10 0.09 -0.16 -0.55 8.60 7.88 1n5hA12 GLU 94 HA -0.20 0.11 0.36 -0.75 4.29 3.81 1n5hA12 GLU 94 HB2 -0.10 -0.06 0.10 -0.04 2.09 1.99 1n5hA12 GLU 94 HB3 -0.08 0.02 -0.05 -0.04 1.99 1.84 1n5hA12 GLU 94 HG2 -0.12 0.08 0.07 -0.04 2.34 2.33 1n5hA12 GLU 94 HG3 -0.10 -0.04 0.03 -0.04 2.34 2.19 1n5hA12 LEU 95 H -0.08 0.05 -0.51 -0.55 8.37 7.28 1n5hA12 LEU 95 HA -0.05 -0.00 0.33 -0.75 4.35 3.88 1n5hA12 LEU 95 HB2 -0.04 -0.09 0.05 -0.04 1.64 1.52 1n5hA12 LEU 95 HB3 -0.05 0.31 -0.03 -0.04 1.64 1.82 1n5hA12 LEU 95 HG -0.03 0.02 0.01 -0.04 1.64 1.59 1n5hA12 LEU 95 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.85 1n5hA12 LEU 95 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1n5hA12 CYS 96 H -0.09 0.18 -0.50 -0.55 8.50 7.54 1n5hA12 CYS 96 HA -0.05 0.06 0.59 -0.75 4.58 4.43 1n5hA12 CYS 96 HB2 -0.09 0.14 0.12 -0.04 2.97 3.10 1n5hA12 CYS 96 HB3 -0.06 -0.22 0.13 -0.04 2.97 2.78 1n5hA12 ASP 97 H -0.03 -0.02 0.11 -0.55 8.40 7.91 1n5hA12 ASP 97 HA -0.00 0.18 0.47 -0.75 4.63 4.52 1n5hA12 ASP 97 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 1n5hA12 ASP 97 HB3 0.03 -0.07 0.08 -0.04 2.70 2.69 1n5hA12 PHE 98 H 0.14 0.20 0.18 -0.55 8.34 8.31 1n5hA12 PHE 98 HA -0.02 0.15 0.79 -0.75 4.62 4.78 1n5hA12 PHE 98 HB2 -0.01 0.01 -0.16 -0.04 3.15 2.95 1n5hA12 PHE 98 HB3 -0.00 -0.04 -0.07 -0.04 3.06 2.90 1n5hA12 PHE 98 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 1n5hA12 PHE 98 HE2 0.02 0.17 -0.15 -0.04 7.38 7.37 1n5hA12 PHE 98 HZ 0.04 0.06 -0.58 -0.04 7.32 6.80 1n5hA12 LYS 99 H 0.31 0.62 0.22 -0.55 8.42 9.02 1n5hA12 LYS 99 HA 0.04 0.10 0.82 -0.75 4.32 4.52 1n5hA12 LYS 99 HB2 0.04 0.21 0.10 -0.04 1.87 2.18 1n5hA12 LYS 99 HB3 0.02 -0.07 -0.04 -0.04 1.79 1.65 1n5hA12 LYS 99 HG2 0.04 -0.02 -0.32 -0.04 1.46 1.12 1n5hA12 LYS 99 HG3 0.05 -0.14 -0.60 -0.04 1.46 0.73 1n5hA12 LYS 99 HD2 -0.00 0.15 -0.35 -0.04 1.69 1.45 1n5hA12 LYS 99 HD3 -0.00 -0.02 -0.20 -0.04 1.68 1.41 1n5hA12 LYS 99 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.82 1n5hA12 LYS 99 HE3 0.01 -0.03 -0.10 -0.04 2.99 2.83 1n5hA12 GLU 100 H -0.02 0.23 0.13 -0.55 8.60 8.38 1n5hA12 GLU 100 HA -0.14 0.10 0.37 -0.75 4.29 3.86 1n5hA12 GLU 100 HB2 -0.05 0.02 0.13 -0.04 2.09 2.14 1n5hA12 GLU 100 HB3 -0.04 0.01 0.02 -0.04 1.99 1.94 1n5hA12 GLU 100 HG2 -0.05 0.01 0.01 -0.04 2.34 2.27 1n5hA12 GLU 100 HG3 -0.11 0.02 0.08 -0.04 2.34 2.29 1n5hA12 ASN 101 H -0.02 -0.01 -0.33 -0.55 8.53 7.63 1n5hA12 ASN 101 HA -0.01 0.15 0.58 -0.75 4.76 4.73 1n5hA12 ASN 101 HB2 -0.00 -0.04 -0.01 -0.04 2.88 2.79 1n5hA12 ASN 101 HB3 -0.00 0.02 0.09 -0.04 2.79 2.86 1n5hA12 ASN 101 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1n5hA12 ASN 101 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1n5hA12 GLY 102 H -0.01 0.33 -0.54 -0.55 8.43 7.66 1n5hA12 GLY 102 HA2 0.02 0.04 0.46 -0.51 4.01 4.02 1n5hA12 GLY 102 HA3 0.02 0.05 0.34 -0.51 4.01 3.90 1n5hA12 ARG 103 H 0.08 0.06 0.18 -0.55 8.46 8.23 1n5hA12 ARG 103 HA 0.06 0.14 0.60 -0.75 4.34 4.39 1n5hA12 ARG 103 HB2 0.10 0.04 0.03 -0.04 1.90 2.03 1n5hA12 ARG 103 HB3 0.08 0.03 0.08 -0.04 1.80 1.95 1n5hA12 ARG 103 HG2 0.33 -0.08 0.12 -0.04 1.67 2.01 1n5hA12 ARG 103 HG3 0.26 0.02 -0.05 -0.04 1.67 1.86 1n5hA12 ARG 103 HD2 0.08 0.02 0.08 -0.04 3.22 3.37 1n5hA12 ARG 103 HD3 0.10 -0.01 0.08 -0.04 3.22 3.34 1n5hA12 VAL 104 H 0.06 0.15 0.14 -0.55 8.24 8.04 1n5hA12 VAL 104 HA 0.16 0.40 1.11 -0.75 4.13 5.05 1n5hA12 VAL 104 HB 0.03 -0.10 0.11 -0.04 2.12 2.13 1n5hA12 VAL 104 HG13 0.05 0.06 -0.14 -0.04 0.97 0.91 1n5hA12 VAL 104 HG23 0.03 0.02 -0.19 -0.04 0.95 0.77 1n5hA12 LYS 105 H 0.05 0.65 0.37 -0.55 8.42 8.94 1n5hA12 LYS 105 HA -0.03 0.00 0.89 -0.75 4.32 4.42 1n5hA12 LYS 105 HB2 -0.19 0.09 0.05 -0.04 1.87 1.77 1n5hA12 LYS 105 HB3 -0.11 -0.07 -0.03 -0.04 1.79 1.53 1n5hA12 LYS 105 HG2 -0.11 -0.06 -0.02 -0.04 1.46 1.23 1n5hA12 LYS 105 HG3 -0.07 0.19 -0.38 -0.04 1.46 1.16 1n5hA12 LYS 105 HD2 -0.20 0.02 -0.15 -0.04 1.69 1.31 1n5hA12 LYS 105 HD3 -0.58 0.05 -0.21 -0.04 1.68 0.90 1n5hA12 LYS 105 HE2 -0.24 -0.06 -0.07 -0.04 2.99 2.57 1n5hA12 LYS 105 HE3 -0.26 0.02 -0.06 -0.04 2.99 2.65 1n5hA12 GLN 106 H -0.05 -0.07 0.13 -0.55 8.47 7.93 1n5hA12 GLN 106 HA -0.06 0.36 1.07 -0.75 4.36 4.98 1n5hA12 GLN 106 HB2 -0.03 0.02 -0.03 -0.04 2.15 2.07 1n5hA12 GLN 106 HB3 -0.06 -0.08 0.20 -0.04 2.02 2.04 1n5hA12 GLN 106 HG2 -0.11 0.06 -0.21 -0.04 2.40 2.10 1n5hA12 GLN 106 HG3 -0.03 -0.02 -0.23 -0.04 2.39 2.06 1n5hA12 GLN 106 HE21 -0.01 -0.03 -0.16 -0.04 6.97 6.73 1n5hA12 GLN 106 HE22 -0.02 0.04 -0.10 -0.04 7.69 7.57 1n5hA12 CYS 107 H -0.24 0.39 0.22 -0.55 8.50 8.32 1n5hA12 CYS 107 HA -0.18 0.15 0.60 -0.75 4.58 4.39 1n5hA12 CYS 107 HB2 -0.29 0.01 0.10 -0.04 2.97 2.75 1n5hA12 CYS 107 HB3 -0.15 0.04 -0.16 -0.04 2.97 2.67 1n5hA12 VAL 108 H -0.18 0.81 0.39 -0.55 8.24 8.71 1n5hA12 VAL 108 HA -0.28 0.26 1.12 -0.75 4.13 4.47 1n5hA12 VAL 108 HB -0.08 0.05 0.10 -0.04 2.12 2.15 1n5hA12 VAL 108 HG13 -0.15 -0.03 -0.15 -0.04 0.97 0.61 1n5hA12 VAL 108 HG23 -0.08 0.03 0.16 -0.04 0.95 1.02 1n5hA12 GLY 109 H -0.04 0.73 0.41 -0.55 8.43 8.99 1n5hA12 GLY 109 HA2 -0.01 0.09 0.59 -0.51 4.01 4.16 1n5hA12 GLY 109 HA3 -0.00 0.05 0.36 -0.51 4.01 3.90 1n5hA12 THR 110 H 0.02 0.36 0.18 -0.55 8.28 8.29 1n5hA12 THR 110 HA 0.06 0.23 0.96 -0.75 4.39 4.88 1n5hA12 THR 110 HB 0.03 -0.00 -0.23 -0.04 4.32 4.07 1n5hA12 THR 110 HG23 0.02 0.00 -0.29 -0.04 1.22 0.92 1n5hA12 VAL 111 H 0.06 0.84 0.24 -0.55 8.24 8.84 1n5hA12 VAL 111 HA 0.03 0.16 0.83 -0.75 4.13 4.39 1n5hA12 VAL 111 HB 0.03 0.01 -0.05 -0.04 2.12 2.07 1n5hA12 VAL 111 HG13 0.04 -0.01 -0.32 -0.04 0.97 0.65 1n5hA12 VAL 111 HG23 0.05 0.00 -0.12 -0.04 0.95 0.84 1n5hA12 THR 112 H 0.02 0.20 0.14 -0.55 8.28 8.10 1n5hA12 THR 112 HA 0.03 0.11 0.54 -0.75 4.39 4.31 1n5hA12 THR 112 HB 0.01 0.15 0.20 -0.04 4.32 4.64 1n5hA12 THR 112 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.12 1n5hA12 LEU 113 H 0.04 0.31 0.29 -0.55 8.37 8.46 1n5hA12 LEU 113 HA 0.02 0.03 0.30 -0.75 4.35 3.94 1n5hA12 LEU 113 HB2 0.07 0.06 0.10 -0.04 1.64 1.83 1n5hA12 LEU 113 HB3 0.04 0.04 0.09 -0.04 1.64 1.78 1n5hA12 LEU 113 HG 0.02 -0.06 -0.09 -0.04 1.64 1.47 1n5hA12 LEU 113 HD13 0.08 0.00 -0.28 -0.04 0.93 0.69 1n5hA12 LEU 113 HD23 0.04 -0.04 -0.15 -0.04 0.89 0.70 1n5hA12 ASP 114 H 0.02 0.20 -0.19 -0.55 8.40 7.88 1n5hA12 ASP 114 HA 0.01 -0.04 0.36 -0.75 4.63 4.21 1n5hA12 ASP 114 HB2 0.02 0.16 0.08 -0.04 2.71 2.92 1n5hA12 ASP 114 HB3 0.01 0.04 -0.09 -0.04 2.70 2.63 1n5hA12 GLN 115 H 0.01 0.17 -0.61 -0.55 8.47 7.50 1n5hA12 GLN 115 HA 0.00 0.06 0.50 -0.75 4.36 4.17 1n5hA12 GLN 115 HB2 0.00 0.00 -0.04 -0.04 2.15 2.08 1n5hA12 GLN 115 HB3 0.00 0.11 -0.16 -0.04 2.02 1.93 1n5hA12 GLN 115 HG2 0.01 -0.10 -0.06 -0.04 2.40 2.22 1n5hA12 GLN 115 HG3 0.01 0.00 0.04 -0.04 2.39 2.40 1n5hA12 GLN 115 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1n5hA12 GLN 115 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 1n5hA12 ILE 116 H -0.00 0.11 -0.00 -0.55 8.25 7.81 1n5hA12 ILE 116 HA 0.01 0.04 0.41 -0.75 4.18 3.88 1n5hA12 ILE 116 HB -0.01 -0.03 0.15 -0.04 1.89 1.95 1n5hA12 ILE 116 HG12 -0.02 -0.00 -0.03 -0.04 1.49 1.40 1n5hA12 ILE 116 HG13 -0.01 0.14 -0.03 -0.04 1.21 1.27 1n5hA12 ILE 116 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.68 1n5hA12 ILE 116 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1n5hA12 LYS 117 H 0.01 0.17 0.29 -0.55 8.42 8.34 1n5hA12 LYS 117 HA 0.00 0.09 0.87 -0.75 4.32 4.53 1n5hA12 LYS 117 HB2 0.01 0.07 0.05 -0.04 1.87 1.95 1n5hA12 LYS 117 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1n5hA12 LYS 117 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1n5hA12 LYS 117 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 1n5hA12 LYS 117 HD2 0.00 -0.08 0.00 -0.04 1.69 1.58 1n5hA12 LYS 117 HD3 0.00 0.27 -0.14 -0.04 1.68 1.77 1n5hA12 LYS 117 HE2 0.00 -0.13 0.11 -0.04 2.99 2.93 1n5hA12 LYS 117 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91 1n5hA12 ASP 118 H 0.00 0.09 0.10 -0.55 8.40 8.05 1n5hA12 ASP 118 HA 0.01 0.02 0.25 -0.75 4.63 4.16 1n5hA12 ASP 118 HB2 0.01 -0.02 0.06 -0.04 2.71 2.71 1n5hA12 ASP 118 HB3 0.00 -0.00 0.02 -0.04 2.70 2.68 1n5hA12 PRO 119 HA 0.01 0.05 0.31 -0.51 4.44 4.31 1n5hA12 PRO 119 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1n5hA12 PRO 119 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 1n5hA12 PRO 119 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 1n5hA12 PRO 119 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1n5hA12 PRO 119 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 1n5hA12 PRO 119 HD3 0.01 0.08 0.21 -0.04 3.65 3.90 1n5hA12 LEU 120 H 0.02 0.17 0.08 -0.55 8.37 8.09 1n5hA12 LEU 120 HA 0.02 0.24 0.91 -0.75 4.35 4.77 1n5hA12 LEU 120 HB2 0.05 0.01 -0.13 -0.04 1.64 1.52 1n5hA12 LEU 120 HB3 0.03 0.04 -0.13 -0.04 1.64 1.54 1n5hA12 LEU 120 HG 0.03 -0.02 0.19 -0.04 1.64 1.80 1n5hA12 LEU 120 HD13 0.07 0.03 -0.06 -0.04 0.93 0.92 1n5hA12 LEU 120 HD23 0.02 0.00 -0.13 -0.04 0.89 0.75 1n5hA12 ASP 121 H 0.02 0.26 0.09 -0.55 8.40 8.22 1n5hA12 ASP 121 HA 0.01 0.08 0.46 -0.75 4.63 4.43 1n5hA12 ASP 121 HB2 0.01 0.02 0.30 -0.04 2.71 2.99 1n5hA12 ASP 121 HB3 0.00 0.00 0.15 -0.04 2.70 2.82 1n5hA12 ILE 122 H 0.01 0.48 0.27 -0.55 8.25 8.45 1n5hA12 ILE 122 HA -0.02 0.23 0.98 -0.75 4.18 4.62 1n5hA12 ILE 122 HB -0.05 -0.02 -0.45 -0.04 1.89 1.33 1n5hA12 ILE 122 HG12 0.06 -0.01 -0.12 -0.04 1.49 1.37 1n5hA12 ILE 122 HG13 0.01 0.06 0.13 -0.04 1.21 1.37 1n5hA12 ILE 122 HG23 0.05 -0.05 -0.57 -0.04 0.93 0.31 1n5hA12 ILE 122 HD13 0.01 -0.01 -0.28 -0.04 0.88 0.55 1n5hA12 THR 123 H -0.06 0.93 0.41 -0.55 8.28 9.01 1n5hA12 THR 123 HA -0.04 0.14 0.97 -0.75 4.39 4.71 1n5hA12 THR 123 HB -0.04 0.01 0.15 -0.04 4.32 4.39 1n5hA12 THR 123 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1n5hA12 CYS 124 H -0.05 0.19 0.19 -0.55 8.50 8.28 1n5hA12 CYS 124 HA -0.10 0.47 1.01 -0.75 4.58 5.21 1n5hA12 CYS 124 HB2 -0.07 0.03 0.08 -0.04 2.97 2.97 1n5hA12 CYS 124 HB3 -0.09 -0.13 -0.13 -0.04 2.97 2.57 1n5hA12 ASN 125 H -0.07 0.43 0.25 -0.55 8.53 8.60 1n5hA12 ASN 125 HA -0.04 0.24 0.83 -0.75 4.76 5.04 1n5hA12 ASN 125 HB2 -0.05 0.03 0.13 -0.04 2.88 2.96 1n5hA12 ASN 125 HB3 -0.03 0.02 0.17 -0.04 2.79 2.91 1n5hA12 ASN 125 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1n5hA12 ASN 125 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.66 1n5hA12 GLU 126 H -0.05 0.08 -0.26 -0.55 8.60 7.82 1n5hA12 GLU 126 HA -0.04 0.01 0.41 -0.75 4.29 3.91 1n5hA12 GLU 126 HB2 -0.03 -0.03 -0.11 -0.04 2.09 1.88 1n5hA12 GLU 126 HB3 -0.02 0.09 0.14 -0.04 1.99 2.15 1n5hA12 GLU 126 HG2 -0.02 0.10 0.03 -0.04 2.34 2.41 1n5hA12 GLU 126 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 1n5hA12 VAL 127 H -0.03 -0.33 -0.04 -0.55 8.24 7.30 1n5hA12 VAL 127 HA -0.01 0.22 0.83 -0.75 4.13 4.41 1n5hA12 VAL 127 HB -0.01 -0.13 -0.05 -0.04 2.12 1.89 1n5hA12 VAL 127 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 1n5hA12 VAL 127 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 1n5hA12 GLN 128 H -0.00 0.25 0.12 -0.55 8.47 8.29 1n5hA12 GLN 128 HA 0.01 0.09 0.79 -0.75 4.36 4.49 1n5hA12 GLN 128 HB2 0.00 0.03 0.08 -0.04 2.15 2.23 1n5hA12 GLN 128 HB3 0.01 0.02 0.00 -0.04 2.02 2.00 1n5hA12 GLN 128 HG2 0.02 -0.17 0.08 -0.04 2.40 2.30 1n5hA12 GLN 128 HG3 0.01 0.19 -0.50 -0.04 2.39 2.06 1n5hA12 GLN 128 HE21 0.03 0.03 0.08 -0.04 6.97 7.07 1n5hA12 GLN 128 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 1n5hA12 GLY 129 H -0.00 0.11 0.05 -0.55 8.43 8.04 1n5hA12 GLY 129 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 1n5hA12 GLY 129 HA3 -0.00 0.12 0.46 -0.51 4.01 4.08 1n5hA12 VAL 130 H 0.00 0.02 -0.13 -0.55 8.24 7.58 1n5hA12 VAL 130 HA 0.00 0.23 0.43 -0.75 4.13 4.04 1n5hA12 VAL 130 HB 0.01 0.00 -0.12 -0.04 2.12 1.97 1n5hA12 VAL 130 HG13 -0.00 0.05 -0.30 -0.04 0.97 0.67 1n5hA12 VAL 130 HG23 0.01 -0.03 -0.46 -0.04 0.95 0.43