============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 12 1.000 -3.017 4.768 7.513 -99.200 -91.000 TYR 18 0.840 4.147 -9.041 7.211 -99.200 -91.000 PHE 29 1.000 1.489 3.760 -2.932 -99.200 -91.000 TYR 32 0.840 -1.608 4.413 -9.665 -99.200 -91.000 HIS 39 0.900 7.286 6.371 8.206 -99.200 -91.000 TYR 40 0.840 7.874 -0.461 3.465 -99.200 -91.000 PHE 52 1.000 3.029 1.490 10.059 -99.200 -91.000 PHE 54 1.000 0.622 7.732 7.348 -99.200 -91.000 PHE 57 1.000 0.982 9.516 -5.332 -99.200 -91.000 PHE 59 1.000 2.667 18.360 -9.330 -99.200 -91.000 HIS 62 0.900 0.255 13.852 -11.061 -99.200 -91.000 TYR 67 0.840 -9.347 7.498 -1.871 -99.200 -91.000 PHE 75 1.000 3.082 -4.595 -4.681 -99.200 -91.000 HIS 81 0.900 -8.137 -2.345 3.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whwA12 GLY 30 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 1whwA12 GLY 30 HA3 0.00 -0.07 0.21 -0.51 4.01 3.65 1whwA12 SER 31 H 0.01 0.15 0.12 -0.55 8.46 8.20 1whwA12 SER 31 HA 0.01 0.21 0.93 -0.75 4.49 4.88 1whwA12 SER 31 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1whwA12 SER 31 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.87 1whwA12 SER 32 H 0.01 0.29 0.16 -0.55 8.46 8.37 1whwA12 SER 32 HA 0.01 0.08 0.60 -0.75 4.49 4.43 1whwA12 SER 32 HB2 0.01 -0.09 0.04 -0.04 3.95 3.87 1whwA12 SER 32 HB3 0.01 0.15 -0.15 -0.04 3.93 3.90 1whwA12 GLY 33 H 0.02 0.17 0.03 -0.55 8.43 8.10 1whwA12 GLY 33 HA2 0.01 0.14 0.72 -0.51 4.01 4.37 1whwA12 GLY 33 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 1whwA12 SER 34 H 0.01 0.11 0.02 -0.55 8.46 8.05 1whwA12 SER 34 HA 0.00 0.06 0.36 -0.75 4.49 4.16 1whwA12 SER 34 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 1whwA12 SER 34 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.88 1whwA12 SER 35 H 0.00 -0.02 -0.21 -0.55 8.46 7.69 1whwA12 SER 35 HA -0.01 0.02 0.48 -0.75 4.49 4.23 1whwA12 SER 35 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 1whwA12 SER 35 HB3 -0.00 0.05 -0.03 -0.04 3.93 3.91 1whwA12 GLY 36 H -0.00 -0.06 0.21 -0.55 8.43 8.04 1whwA12 GLY 36 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1whwA12 GLY 36 HA3 0.01 0.25 0.95 -0.51 4.01 4.70 1whwA12 SER 37 H -0.00 -0.12 0.21 -0.55 8.46 8.00 1whwA12 SER 37 HA 0.00 0.10 0.34 -0.75 4.49 4.17 1whwA12 SER 37 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.07 1whwA12 SER 37 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1whwA12 GLY 38 H 0.04 0.20 0.04 -0.55 8.43 8.16 1whwA12 GLY 38 HA2 0.07 0.19 0.52 -0.51 4.01 4.28 1whwA12 GLY 38 HA3 0.15 0.05 0.24 -0.51 4.01 3.94 1whwA12 ARG 39 H 0.05 0.16 -0.87 -0.55 8.46 7.25 1whwA12 ARG 39 HA 0.11 0.09 0.64 -0.75 4.34 4.42 1whwA12 ARG 39 HB2 0.05 -0.12 0.01 -0.04 1.90 1.80 1whwA12 ARG 39 HB3 0.07 0.18 0.02 -0.04 1.80 2.03 1whwA12 ARG 39 HG2 0.08 -0.04 -0.11 -0.04 1.67 1.56 1whwA12 ARG 39 HG3 0.20 0.04 -0.05 -0.04 1.67 1.82 1whwA12 ARG 39 HD2 0.06 -0.00 -0.13 -0.04 3.22 3.11 1whwA12 ARG 39 HD3 0.06 -0.03 -0.09 -0.04 3.22 3.12 1whwA12 LEU 40 H 0.15 0.46 0.36 -0.55 8.37 8.80 1whwA12 LEU 40 HA 0.06 0.10 0.89 -0.75 4.35 4.64 1whwA12 LEU 40 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 1whwA12 LEU 40 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 1whwA12 LEU 40 HG 0.07 0.02 -0.66 -0.04 1.64 1.03 1whwA12 LEU 40 HD13 -0.01 -0.06 0.02 -0.04 0.93 0.84 1whwA12 LEU 40 HD23 -0.07 0.05 0.04 -0.04 0.89 0.87 1whwA12 PHE 41 H 0.13 0.45 0.28 -0.55 8.34 8.64 1whwA12 PHE 41 HA -0.60 0.08 0.90 -0.75 4.62 4.24 1whwA12 PHE 41 HB2 0.03 -0.04 0.04 -0.04 3.15 3.14 1whwA12 PHE 41 HB3 -0.07 0.04 0.14 -0.04 3.06 3.13 1whwA12 PHE 41 HD2 -1.02 -0.02 -0.00 -0.04 7.28 6.20 1whwA12 PHE 41 HE2 -0.11 -0.03 -0.07 -0.04 7.38 7.13 1whwA12 PHE 41 HZ -0.08 -0.04 -0.07 -0.04 7.32 7.09 1whwA12 VAL 42 H -0.63 0.39 0.44 -0.55 8.24 7.89 1whwA12 VAL 42 HA -0.33 0.48 1.14 -0.75 4.13 4.66 1whwA12 VAL 42 HB -0.09 -0.05 0.02 -0.04 2.12 1.96 1whwA12 VAL 42 HG13 0.10 0.03 -0.08 -0.04 0.97 0.98 1whwA12 VAL 42 HG23 -0.10 -0.06 -0.39 -0.04 0.95 0.36 1whwA12 ARG 43 H -0.18 0.51 0.36 -0.55 8.46 8.60 1whwA12 ARG 43 HA -0.06 0.02 0.86 -0.75 4.34 4.41 1whwA12 ARG 43 HB2 -0.06 0.00 0.22 -0.04 1.90 2.02 1whwA12 ARG 43 HB3 -0.43 0.01 -0.17 -0.04 1.80 1.17 1whwA12 ARG 43 HG2 -0.14 0.03 -0.03 -0.04 1.67 1.49 1whwA12 ARG 43 HG3 -0.14 0.04 -0.25 -0.04 1.67 1.28 1whwA12 ARG 43 HD2 -0.12 0.00 -0.05 -0.04 3.22 3.01 1whwA12 ARG 43 HD3 -0.08 0.00 -0.02 -0.04 3.22 3.08 1whwA12 ASN 44 H 0.01 0.57 0.33 -0.55 8.53 8.90 1whwA12 ASN 44 HA -0.03 0.02 0.36 -0.75 4.76 4.36 1whwA12 ASN 44 HB2 -0.15 -0.11 -0.20 -0.04 2.88 2.37 1whwA12 ASN 44 HB3 -0.02 0.23 0.44 -0.04 2.79 3.40 1whwA12 ASN 44 HD21 -0.00 0.13 -0.38 -0.04 7.03 6.74 1whwA12 ASN 44 HD22 -0.03 -0.20 0.06 -0.04 7.74 7.53 1whwA12 LEU 45 H 0.04 0.13 -0.18 -0.55 8.37 7.81 1whwA12 LEU 45 HA 0.07 0.20 0.69 -0.75 4.35 4.57 1whwA12 LEU 45 HB2 0.14 -0.17 -0.23 -0.04 1.64 1.34 1whwA12 LEU 45 HB3 0.22 0.09 -0.23 -0.04 1.64 1.68 1whwA12 LEU 45 HG 0.18 -0.03 -0.27 -0.04 1.64 1.49 1whwA12 LEU 45 HD13 0.07 0.04 -0.18 -0.04 0.93 0.83 1whwA12 LEU 45 HD23 0.07 0.02 -0.50 -0.04 0.89 0.45 1whwA12 SER 46 H 0.01 0.28 0.04 -0.55 8.46 8.25 1whwA12 SER 46 HA -0.37 0.02 0.30 -0.75 4.49 3.68 1whwA12 SER 46 HB2 -0.07 0.24 0.14 -0.04 3.95 4.22 1whwA12 SER 46 HB3 -0.06 -0.15 0.10 -0.04 3.93 3.78 1whwA12 TYR 47 H -0.92 0.13 0.18 -0.55 8.29 7.14 1whwA12 TYR 47 HA 0.05 0.11 0.39 -0.75 4.56 4.35 1whwA12 TYR 47 HB2 0.01 -0.03 0.01 -0.04 3.06 3.01 1whwA12 TYR 47 HB3 0.01 0.03 0.12 -0.04 2.98 3.10 1whwA12 TYR 47 HD2 0.01 0.07 0.01 -0.04 7.15 7.20 1whwA12 TYR 47 HE2 0.02 0.08 -0.07 -0.04 6.85 6.83 1whwA12 THR 48 H 0.03 -0.05 -0.52 -0.55 8.28 7.18 1whwA12 THR 48 HA 0.06 0.06 0.36 -0.75 4.39 4.12 1whwA12 THR 48 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 1whwA12 THR 48 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1whwA12 SER 49 H 0.05 0.40 -0.28 -0.55 8.46 8.08 1whwA12 SER 49 HA 0.05 -0.05 0.38 -0.75 4.49 4.12 1whwA12 SER 49 HB2 0.18 0.12 -0.13 -0.04 3.95 4.08 1whwA12 SER 49 HB3 0.25 -0.10 -0.06 -0.04 3.93 3.98 1whwA12 SER 50 H 0.07 0.02 0.17 -0.55 8.46 8.17 1whwA12 SER 50 HA 0.15 0.36 0.91 -0.75 4.49 5.17 1whwA12 SER 50 HB2 0.06 0.21 -0.00 -0.04 3.95 4.18 1whwA12 SER 50 HB3 0.03 -0.19 0.08 -0.04 3.93 3.80 1whwA12 GLU 51 H 0.06 0.28 0.13 -0.55 8.60 8.52 1whwA12 GLU 51 HA -0.56 0.09 0.30 -0.75 4.29 3.36 1whwA12 GLU 51 HB2 0.11 0.11 0.15 -0.04 2.09 2.41 1whwA12 GLU 51 HB3 0.00 -0.02 0.07 -0.04 1.99 2.01 1whwA12 GLU 51 HG2 -0.03 -0.02 -0.12 -0.04 2.34 2.13 1whwA12 GLU 51 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.26 1whwA12 GLU 52 H -0.02 0.11 -0.32 -0.55 8.60 7.82 1whwA12 GLU 52 HA -0.02 0.07 0.42 -0.75 4.29 4.00 1whwA12 GLU 52 HB2 0.00 0.03 0.07 -0.04 2.09 2.16 1whwA12 GLU 52 HB3 0.00 0.00 0.03 -0.04 1.99 1.99 1whwA12 GLU 52 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.16 1whwA12 GLU 52 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1whwA12 ASP 53 H -0.00 0.08 -0.13 -0.55 8.40 7.81 1whwA12 ASP 53 HA 0.07 0.04 0.31 -0.75 4.63 4.30 1whwA12 ASP 53 HB2 0.09 0.10 0.16 -0.04 2.71 3.02 1whwA12 ASP 53 HB3 0.37 0.05 0.02 -0.04 2.70 3.10 1whwA12 LEU 54 H -0.11 0.34 -0.69 -0.55 8.37 7.36 1whwA12 LEU 54 HA -0.25 0.09 0.48 -0.75 4.35 3.92 1whwA12 LEU 54 HB2 -0.21 0.22 0.10 -0.04 1.64 1.71 1whwA12 LEU 54 HB3 0.07 -0.05 -0.10 -0.04 1.64 1.53 1whwA12 LEU 54 HG -0.26 0.01 -0.23 -0.04 1.64 1.13 1whwA12 LEU 54 HD13 -0.64 -0.01 -0.19 -0.04 0.93 0.04 1whwA12 LEU 54 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 1whwA12 GLU 55 H -0.05 0.48 0.11 -0.55 8.60 8.59 1whwA12 GLU 55 HA 0.03 -0.03 0.39 -0.75 4.29 3.93 1whwA12 GLU 55 HB2 -0.02 0.06 0.23 -0.04 2.09 2.32 1whwA12 GLU 55 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 1whwA12 GLU 55 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.25 1whwA12 GLU 55 HG3 -0.03 0.12 0.05 -0.04 2.34 2.44 1whwA12 LYS 56 H -0.02 0.61 -0.10 -0.55 8.42 8.35 1whwA12 LYS 56 HA -0.00 0.01 0.31 -0.75 4.32 3.89 1whwA12 LYS 56 HB2 -0.00 0.08 -0.06 -0.04 1.87 1.84 1whwA12 LYS 56 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.75 1whwA12 LYS 56 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.34 1whwA12 LYS 56 HG3 -0.00 0.14 -0.13 -0.04 1.46 1.43 1whwA12 LYS 56 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 1whwA12 LYS 56 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1whwA12 LYS 56 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1whwA12 LYS 56 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1whwA12 LEU 57 H -0.11 0.18 -0.67 -0.55 8.37 7.22 1whwA12 LEU 57 HA -0.14 0.04 0.46 -0.75 4.35 3.96 1whwA12 LEU 57 HB2 -0.55 0.00 0.12 -0.04 1.64 1.18 1whwA12 LEU 57 HB3 -0.51 0.11 0.29 -0.04 1.64 1.50 1whwA12 LEU 57 HG -0.88 0.01 -0.35 -0.04 1.64 0.38 1whwA12 LEU 57 HD13 -0.31 -0.01 -0.04 -0.04 0.93 0.53 1whwA12 LEU 57 HD23 -1.06 -0.02 -0.06 -0.04 0.89 -0.29 1whwA12 PHE 58 H -0.10 0.66 0.10 -0.55 8.34 8.44 1whwA12 PHE 58 HA 0.28 0.05 0.46 -0.75 4.62 4.66 1whwA12 PHE 58 HB2 -0.11 -0.03 0.11 -0.04 3.15 3.08 1whwA12 PHE 58 HB3 -0.10 -0.02 -0.06 -0.04 3.06 2.84 1whwA12 PHE 58 HD2 0.03 0.00 -0.09 -0.04 7.28 7.19 1whwA12 PHE 58 HE2 -0.06 -0.02 -0.13 -0.04 7.38 7.13 1whwA12 PHE 58 HZ -0.07 0.01 -0.13 -0.04 7.32 7.09 1whwA12 SER 59 H 0.11 0.38 0.13 -0.55 8.46 8.54 1whwA12 SER 59 HA 0.03 0.15 0.41 -0.75 4.49 4.33 1whwA12 SER 59 HB2 0.00 -0.11 0.12 -0.04 3.95 3.92 1whwA12 SER 59 HB3 0.02 -0.02 -0.00 -0.04 3.93 3.90 1whwA12 ALA 60 H 0.06 0.26 -0.57 -0.55 8.40 7.61 1whwA12 ALA 60 HA -0.02 -0.08 0.27 -0.75 4.34 3.76 1whwA12 ALA 60 HB3 -0.09 0.06 0.06 -0.04 1.41 1.40 1whwA12 TYR 61 H 0.34 0.54 -0.30 -0.55 8.29 8.33 1whwA12 TYR 61 HA 0.02 -0.04 0.46 -0.75 4.56 4.25 1whwA12 TYR 61 HB2 0.34 0.16 0.16 -0.04 3.06 3.68 1whwA12 TYR 61 HB3 0.06 -0.09 0.04 -0.04 2.98 2.94 1whwA12 TYR 61 HD2 0.06 0.11 0.09 -0.04 7.15 7.37 1whwA12 TYR 61 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 1whwA12 GLY 62 H 0.37 0.41 -0.01 -0.55 8.43 8.65 1whwA12 GLY 62 HA2 -0.14 0.07 0.43 -0.51 4.01 3.85 1whwA12 GLY 62 HA3 -0.00 -0.12 0.30 -0.51 4.01 3.68 1whwA12 PRO 63 HA 0.07 0.05 0.51 -0.51 4.44 4.56 1whwA12 PRO 63 HB2 0.21 0.08 0.04 -0.04 2.28 2.56 1whwA12 PRO 63 HB3 0.14 0.05 0.12 -0.04 2.02 2.28 1whwA12 PRO 63 HG2 0.61 -0.11 0.17 -0.04 2.03 2.65 1whwA12 PRO 63 HG3 0.30 0.06 0.10 -0.04 2.03 2.45 1whwA12 PRO 63 HD2 0.10 0.04 0.23 -0.04 3.68 4.01 1whwA12 PRO 63 HD3 -0.04 0.19 0.19 -0.04 3.65 3.94 1whwA12 LEU 64 H -0.01 0.12 0.23 -0.55 8.37 8.17 1whwA12 LEU 64 HA -0.20 0.04 0.64 -0.75 4.35 4.07 1whwA12 LEU 64 HB2 -0.08 -0.00 0.03 -0.04 1.64 1.54 1whwA12 LEU 64 HB3 -0.17 -0.03 0.02 -0.04 1.64 1.41 1whwA12 LEU 64 HG -0.16 0.10 0.08 -0.04 1.64 1.63 1whwA12 LEU 64 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 1whwA12 LEU 64 HD23 -0.87 -0.01 -0.23 -0.04 0.89 -0.27 1whwA12 SER 65 H -0.08 0.55 0.35 -0.55 8.46 8.73 1whwA12 SER 65 HA -0.01 0.18 0.93 -0.75 4.49 4.83 1whwA12 SER 65 HB2 -0.03 -0.04 0.01 -0.04 3.95 3.86 1whwA12 SER 65 HB3 -0.01 -0.03 -0.29 -0.04 3.93 3.55 1whwA12 GLU 66 H -0.05 0.31 0.32 -0.55 8.60 8.63 1whwA12 GLU 66 HA -0.01 0.11 0.60 -0.75 4.29 4.23 1whwA12 GLU 66 HB2 -0.01 0.14 -0.01 -0.04 2.09 2.17 1whwA12 GLU 66 HB3 -0.00 -0.05 -0.08 -0.04 1.99 1.82 1whwA12 GLU 66 HG2 0.03 -0.04 -0.30 -0.04 2.34 1.98 1whwA12 GLU 66 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1whwA12 LEU 67 H 0.02 0.24 0.19 -0.55 8.37 8.28 1whwA12 LEU 67 HA 0.03 0.27 1.02 -0.75 4.35 4.92 1whwA12 LEU 67 HB2 -0.03 -0.01 -0.13 -0.04 1.64 1.43 1whwA12 LEU 67 HB3 0.02 -0.00 0.03 -0.04 1.64 1.65 1whwA12 LEU 67 HG 0.04 -0.02 -0.15 -0.04 1.64 1.47 1whwA12 LEU 67 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 1whwA12 LEU 67 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.75 1whwA12 HIS 68 H 0.16 0.38 0.18 -0.55 8.41 8.58 1whwA12 HIS 68 HA 0.08 0.15 0.93 -0.75 4.63 5.03 1whwA12 HIS 68 HB2 0.08 0.06 -0.05 -0.04 3.26 3.31 1whwA12 HIS 68 HB3 0.20 -0.01 0.24 -0.04 3.20 3.58 1whwA12 HIS 68 HD2 0.28 -0.00 -0.00 -0.04 6.97 7.20 1whwA12 HIS 68 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.65 1whwA12 TYR 69 H 0.20 0.20 0.01 -0.55 8.29 8.15 1whwA12 TYR 69 HA -0.26 0.27 1.05 -0.75 4.56 4.86 1whwA12 TYR 69 HB2 -0.03 -0.08 -0.04 -0.04 3.06 2.88 1whwA12 TYR 69 HB3 -0.03 -0.02 0.17 -0.04 2.98 3.07 1whwA12 TYR 69 HD2 -0.07 -0.02 0.01 -0.04 7.15 7.03 1whwA12 TYR 69 HE2 -0.02 0.02 -0.14 -0.04 6.85 6.67 1whwA12 PRO 70 HA -0.07 0.05 0.45 -0.51 4.44 4.36 1whwA12 PRO 70 HB2 -0.19 -0.02 -0.03 -0.04 2.28 2.00 1whwA12 PRO 70 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 1whwA12 PRO 70 HG2 -1.19 -0.05 0.16 -0.04 2.03 0.91 1whwA12 PRO 70 HG3 -1.07 0.03 0.04 -0.04 2.03 1.00 1whwA12 PRO 70 HD2 -0.66 0.26 0.44 -0.04 3.68 3.68 1whwA12 PRO 70 HD3 -1.15 0.11 -0.08 -0.04 3.65 2.50 1whwA12 ILE 71 H -0.07 0.21 0.16 -0.55 8.25 8.00 1whwA12 ILE 71 HA -0.17 0.09 0.53 -0.75 4.18 3.88 1whwA12 ILE 71 HB -0.04 -0.02 -0.10 -0.04 1.89 1.69 1whwA12 ILE 71 HG12 -0.15 0.03 -0.67 -0.04 1.49 0.66 1whwA12 ILE 71 HG13 -0.03 -0.01 -0.14 -0.04 1.21 1.00 1whwA12 ILE 71 HG23 -0.04 0.02 -0.46 -0.04 0.93 0.41 1whwA12 ILE 71 HD13 -0.29 -0.01 -0.11 -0.04 0.88 0.43 1whwA12 ASP 72 H -0.07 0.66 -0.01 -0.55 8.40 8.44 1whwA12 ASP 72 HA -0.01 0.07 0.54 -0.75 4.63 4.47 1whwA12 ASP 72 HB2 -0.05 0.36 0.22 -0.04 2.71 3.19 1whwA12 ASP 72 HB3 -0.04 -0.31 0.17 -0.04 2.70 2.48 1whwA12 SER 73 H -0.00 0.19 0.23 -0.55 8.46 8.34 1whwA12 SER 73 HA -0.00 0.18 0.48 -0.75 4.49 4.39 1whwA12 SER 73 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 1whwA12 SER 73 HB3 0.00 0.05 0.12 -0.04 3.93 4.06 1whwA12 LEU 74 H -0.01 -0.14 -0.38 -0.55 8.37 7.29 1whwA12 LEU 74 HA -0.01 0.29 0.90 -0.75 4.35 4.77 1whwA12 LEU 74 HB2 -0.02 -0.07 0.10 -0.04 1.64 1.61 1whwA12 LEU 74 HB3 -0.01 0.08 0.03 -0.04 1.64 1.70 1whwA12 LEU 74 HG -0.00 -0.14 -0.03 -0.04 1.64 1.43 1whwA12 LEU 74 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 1whwA12 LEU 74 HD23 -0.00 0.03 -0.14 -0.04 0.89 0.74 1whwA12 THR 75 H -0.03 -0.03 0.05 -0.55 8.28 7.72 1whwA12 THR 75 HA -0.03 0.21 0.57 -0.75 4.39 4.38 1whwA12 THR 75 HB -0.07 0.08 0.12 -0.04 4.32 4.41 1whwA12 THR 75 HG23 -0.05 -0.02 0.03 -0.04 1.22 1.14 1whwA12 LYS 76 H -0.02 0.01 -0.48 -0.55 8.42 7.37 1whwA12 LYS 76 HA -0.02 0.20 0.26 -0.75 4.32 4.00 1whwA12 LYS 76 HB2 -0.01 0.10 -0.45 -0.04 1.87 1.47 1whwA12 LYS 76 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.91 1whwA12 LYS 76 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 1whwA12 LYS 76 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.39 1whwA12 LYS 76 HD2 -0.00 0.03 -0.13 -0.04 1.69 1.55 1whwA12 LYS 76 HD3 -0.01 -0.02 -0.50 -0.04 1.68 1.11 1whwA12 LYS 76 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.83 1whwA12 LYS 76 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1whwA12 LYS 77 H -0.05 -0.09 -0.39 -0.55 8.42 7.34 1whwA12 LYS 77 HA -0.02 0.27 0.88 -0.75 4.32 4.70 1whwA12 LYS 77 HB2 -0.11 -0.13 -0.06 -0.04 1.87 1.54 1whwA12 LYS 77 HB3 -0.04 0.08 0.05 -0.04 1.79 1.84 1whwA12 LYS 77 HG2 0.02 0.11 0.02 -0.04 1.46 1.56 1whwA12 LYS 77 HG3 -0.02 0.23 -0.22 -0.04 1.46 1.41 1whwA12 LYS 77 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.67 1whwA12 LYS 77 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 1whwA12 LYS 77 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1whwA12 LYS 77 HE3 -0.16 -0.05 -0.03 -0.04 2.99 2.71 1whwA12 PRO 78 HA -0.23 0.08 0.58 -0.51 4.44 4.37 1whwA12 PRO 78 HB2 -0.31 -0.20 0.06 -0.04 2.28 1.79 1whwA12 PRO 78 HB3 -0.79 0.24 0.17 -0.04 2.02 1.60 1whwA12 PRO 78 HG2 0.13 0.01 0.10 -0.04 2.03 2.23 1whwA12 PRO 78 HG3 -0.03 0.11 0.06 -0.04 2.03 2.13 1whwA12 PRO 78 HD2 0.06 0.17 0.31 -0.04 3.68 4.18 1whwA12 PRO 78 HD3 -0.04 0.15 0.22 -0.04 3.65 3.94 1whwA12 LYS 79 H -0.10 0.17 0.16 -0.55 8.42 8.09 1whwA12 LYS 79 HA 0.06 0.11 0.44 -0.75 4.32 4.18 1whwA12 LYS 79 HB2 0.40 -0.02 0.08 -0.04 1.87 2.28 1whwA12 LYS 79 HB3 0.26 0.04 0.03 -0.04 1.79 2.08 1whwA12 LYS 79 HG2 0.09 0.03 0.04 -0.04 1.46 1.58 1whwA12 LYS 79 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 1whwA12 LYS 79 HD2 0.34 -0.01 -0.02 -0.04 1.69 1.97 1whwA12 LYS 79 HD3 0.23 0.03 -0.01 -0.04 1.68 1.89 1whwA12 LYS 79 HE2 0.06 -0.00 0.00 -0.04 2.99 3.01 1whwA12 LYS 79 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 1whwA12 GLY 80 H 0.00 -0.03 -0.25 -0.55 8.43 7.61 1whwA12 GLY 80 HA2 0.11 0.27 0.25 -0.51 4.01 4.13 1whwA12 GLY 80 HA3 0.18 0.21 0.93 -0.51 4.01 4.82 1whwA12 PHE 81 H -0.15 0.15 0.17 -0.55 8.34 7.96 1whwA12 PHE 81 HA -0.04 0.08 0.61 -0.75 4.62 4.51 1whwA12 PHE 81 HB2 0.02 0.17 0.21 -0.04 3.15 3.50 1whwA12 PHE 81 HB3 0.03 0.04 -0.26 -0.04 3.06 2.83 1whwA12 PHE 81 HD2 0.12 0.01 -0.24 -0.04 7.28 7.14 1whwA12 PHE 81 HE2 0.14 -0.02 -0.06 -0.04 7.38 7.40 1whwA12 PHE 81 HZ 0.09 -0.01 -0.03 -0.04 7.32 7.32 1whwA12 ALA 82 H 0.03 0.63 0.28 -0.55 8.40 8.79 1whwA12 ALA 82 HA -0.09 0.16 0.71 -0.75 4.34 4.36 1whwA12 ALA 82 HB3 0.16 0.03 -0.09 -0.04 1.41 1.46 1whwA12 PHE 83 H 0.24 0.41 0.31 -0.55 8.34 8.74 1whwA12 PHE 83 HA 0.14 0.23 1.17 -0.75 4.62 5.41 1whwA12 PHE 83 HB2 0.28 -0.04 0.16 -0.04 3.15 3.51 1whwA12 PHE 83 HB3 0.14 0.02 -0.04 -0.04 3.06 3.14 1whwA12 PHE 83 HD2 0.29 0.01 -0.11 -0.04 7.28 7.43 1whwA12 PHE 83 HE2 0.14 -0.00 -0.08 -0.04 7.38 7.39 1whwA12 PHE 83 HZ -0.46 0.01 -0.05 -0.04 7.32 6.78 1whwA12 VAL 84 H -0.04 0.49 0.30 -0.55 8.24 8.45 1whwA12 VAL 84 HA -0.12 0.11 0.98 -0.75 4.13 4.35 1whwA12 VAL 84 HB -0.45 0.07 0.11 -0.04 2.12 1.80 1whwA12 VAL 84 HG13 -0.59 -0.01 -0.14 -0.04 0.97 0.19 1whwA12 VAL 84 HG23 -0.99 -0.03 -0.16 -0.04 0.95 -0.27 1whwA12 THR 85 H -0.09 0.44 0.28 -0.55 8.28 8.36 1whwA12 THR 85 HA 0.08 0.29 0.93 -0.75 4.39 4.94 1whwA12 THR 85 HB -0.00 -0.14 0.22 -0.04 4.32 4.36 1whwA12 THR 85 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 1whwA12 PHE 86 H 0.31 0.73 0.15 -0.55 8.34 8.97 1whwA12 PHE 86 HA 0.06 -0.00 0.53 -0.75 4.62 4.45 1whwA12 PHE 86 HB2 0.07 0.10 0.14 -0.04 3.15 3.41 1whwA12 PHE 86 HB3 0.16 -0.03 -0.01 -0.04 3.06 3.14 1whwA12 PHE 86 HD2 0.07 0.06 -0.17 -0.04 7.28 7.20 1whwA12 PHE 86 HE2 0.02 0.02 -0.15 -0.04 7.38 7.24 1whwA12 PHE 86 HZ 0.24 0.00 -0.07 -0.04 7.32 7.45 1whwA12 MET 87 H 0.25 0.68 0.29 -0.55 8.47 9.15 1whwA12 MET 87 HA -0.05 0.04 0.41 -0.75 4.52 4.16 1whwA12 MET 87 HB2 0.33 0.12 0.14 -0.04 2.15 2.71 1whwA12 MET 87 HB3 -0.28 -0.05 -0.03 -0.04 2.03 1.62 1whwA12 MET 87 HG2 0.03 -0.10 -0.65 -0.04 2.63 1.86 1whwA12 MET 87 HG3 0.11 -0.01 -0.24 -0.04 2.56 2.38 1whwA12 MET 87 HE3 -0.15 -0.01 0.05 -0.04 2.10 1.94 1whwA12 PHE 88 H 0.48 0.11 -0.02 -0.55 8.34 8.36 1whwA12 PHE 88 HA 0.03 0.32 0.91 -0.75 4.62 5.12 1whwA12 PHE 88 HB2 -0.16 -0.08 0.04 -0.04 3.15 2.91 1whwA12 PHE 88 HB3 -0.15 -0.02 0.07 -0.04 3.06 2.92 1whwA12 PHE 88 HD2 0.11 -0.01 -0.00 -0.04 7.28 7.34 1whwA12 PHE 88 HE2 0.07 0.01 -0.02 -0.04 7.38 7.40 1whwA12 PHE 88 HZ 0.05 0.00 -0.02 -0.04 7.32 7.31 1whwA12 PRO 89 HA 0.04 0.17 0.40 -0.51 4.44 4.55 1whwA12 PRO 89 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.24 1whwA12 PRO 89 HB3 0.03 0.46 0.08 -0.04 2.02 2.55 1whwA12 PRO 89 HG2 0.04 -0.14 0.13 -0.04 2.03 2.02 1whwA12 PRO 89 HG3 0.04 0.28 0.05 -0.04 2.03 2.35 1whwA12 PRO 89 HD2 0.18 0.04 0.22 -0.04 3.68 4.07 1whwA12 PRO 89 HD3 0.04 0.26 0.12 -0.04 3.65 4.04 1whwA12 GLU 90 H 0.00 0.21 -0.00 -0.55 8.60 8.26 1whwA12 GLU 90 HA -0.01 0.11 0.36 -0.75 4.29 3.99 1whwA12 GLU 90 HB2 -0.06 0.05 0.04 -0.04 2.09 2.07 1whwA12 GLU 90 HB3 -0.05 0.04 0.10 -0.04 1.99 2.03 1whwA12 GLU 90 HG2 -0.54 -0.07 -0.10 -0.04 2.34 1.59 1whwA12 GLU 90 HG3 -0.33 0.07 -0.04 -0.04 2.34 2.00 1whwA12 HIS 91 H -0.03 0.06 -0.64 -0.55 8.41 7.25 1whwA12 HIS 91 HA -0.02 0.15 0.53 -0.75 4.63 4.54 1whwA12 HIS 91 HB2 0.21 0.04 0.00 -0.04 3.26 3.47 1whwA12 HIS 91 HB3 0.15 0.05 -0.08 -0.04 3.20 3.27 1whwA12 HIS 91 HD2 0.01 0.04 -0.09 -0.04 6.97 6.89 1whwA12 HIS 91 HE1 -0.33 0.00 0.04 -0.04 7.75 7.42 1whwA12 ALA 92 H -0.05 0.27 -0.26 -0.55 8.40 7.81 1whwA12 ALA 92 HA -1.00 0.04 0.49 -0.75 4.34 3.11 1whwA12 ALA 92 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 1whwA12 VAL 93 H -0.07 0.22 -0.51 -0.55 8.24 7.33 1whwA12 VAL 93 HA 0.08 0.13 0.56 -0.75 4.13 4.15 1whwA12 VAL 93 HB 0.01 0.10 0.10 -0.04 2.12 2.29 1whwA12 VAL 93 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 1whwA12 VAL 93 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 1whwA12 LYS 94 H -0.03 0.31 -0.06 -0.55 8.42 8.09 1whwA12 LYS 94 HA -0.00 0.07 0.36 -0.75 4.32 3.99 1whwA12 LYS 94 HB2 0.07 0.06 0.16 -0.04 1.87 2.12 1whwA12 LYS 94 HB3 0.09 0.08 0.12 -0.04 1.79 2.04 1whwA12 LYS 94 HG2 0.29 -0.02 -0.12 -0.04 1.46 1.57 1whwA12 LYS 94 HG3 0.09 -0.02 0.05 -0.04 1.46 1.54 1whwA12 LYS 94 HD2 0.09 -0.02 0.01 -0.04 1.69 1.74 1whwA12 LYS 94 HD3 0.10 -0.01 0.04 -0.04 1.68 1.76 1whwA12 LYS 94 HE2 0.26 0.01 0.06 -0.04 2.99 3.28 1whwA12 LYS 94 HE3 0.19 -0.02 0.04 -0.04 2.99 3.16 1whwA12 ALA 95 H -0.26 0.32 -0.31 -0.55 8.40 7.61 1whwA12 ALA 95 HA -0.96 0.03 0.43 -0.75 4.34 3.08 1whwA12 ALA 95 HB3 -0.39 0.04 0.02 -0.04 1.41 1.04 1whwA12 TYR 96 H -0.04 0.31 -0.33 -0.55 8.29 7.69 1whwA12 TYR 96 HA -0.06 -0.05 0.33 -0.75 4.56 4.03 1whwA12 TYR 96 HB2 -0.05 -0.05 0.04 -0.04 3.06 2.96 1whwA12 TYR 96 HB3 -0.08 0.15 0.15 -0.04 2.98 3.16 1whwA12 TYR 96 HD2 -0.03 -0.04 -0.06 -0.04 7.15 6.99 1whwA12 TYR 96 HE2 -0.01 0.05 0.02 -0.04 6.85 6.87 1whwA12 ALA 97 H -0.13 0.19 -0.78 -0.55 8.40 7.13 1whwA12 ALA 97 HA -0.42 0.10 0.67 -0.75 4.34 3.94 1whwA12 ALA 97 HB3 -0.12 0.02 0.03 -0.04 1.41 1.31 1whwA12 GLU 98 H -0.11 0.44 0.06 -0.55 8.60 8.44 1whwA12 GLU 98 HA -0.02 0.13 0.69 -0.75 4.29 4.33 1whwA12 GLU 98 HB2 0.11 -0.01 0.17 -0.04 2.09 2.32 1whwA12 GLU 98 HB3 0.15 -0.05 -0.04 -0.04 1.99 2.02 1whwA12 GLU 98 HG2 0.04 -0.01 -0.08 -0.04 2.34 2.25 1whwA12 GLU 98 HG3 0.19 -0.05 -0.01 -0.04 2.34 2.44 1whwA12 VAL 99 H -0.16 0.35 0.22 -0.55 8.24 8.10 1whwA12 VAL 99 HA -0.03 -0.05 0.31 -0.75 4.13 3.61 1whwA12 VAL 99 HB -0.03 0.08 -0.00 -0.04 2.12 2.12 1whwA12 VAL 99 HG13 -0.05 -0.04 -0.16 -0.04 0.97 0.68 1whwA12 VAL 99 HG23 -0.29 -0.04 0.04 -0.04 0.95 0.62 1whwA12 ASP 100 H -0.06 0.19 -0.31 -0.55 8.40 7.68 1whwA12 ASP 100 HA -0.02 -0.08 0.40 -0.75 4.63 4.19 1whwA12 ASP 100 HB2 0.01 -0.03 0.18 -0.04 2.71 2.84 1whwA12 ASP 100 HB3 -0.20 0.14 0.11 -0.04 2.70 2.71 1whwA12 GLY 101 H -0.03 0.29 0.49 -0.55 8.43 8.63 1whwA12 GLY 101 HA2 -0.05 -0.10 0.37 -0.51 4.01 3.72 1whwA12 GLY 101 HA3 -0.05 0.20 0.95 -0.51 4.01 4.60 1whwA12 GLN 102 H -0.01 0.53 0.40 -0.55 8.47 8.85 1whwA12 GLN 102 HA 0.01 0.13 0.89 -0.75 4.36 4.64 1whwA12 GLN 102 HB2 0.03 -0.10 0.13 -0.04 2.15 2.16 1whwA12 GLN 102 HB3 0.01 0.23 0.08 -0.04 2.02 2.29 1whwA12 GLN 102 HG2 -0.02 0.15 0.11 -0.04 2.40 2.60 1whwA12 GLN 102 HG3 0.02 -0.11 -0.44 -0.04 2.39 1.83 1whwA12 GLN 102 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 1whwA12 GLN 102 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1whwA12 VAL 103 H 0.04 0.19 0.19 -0.55 8.24 8.12 1whwA12 VAL 103 HA 0.07 0.26 0.89 -0.75 4.13 4.59 1whwA12 VAL 103 HB 0.03 0.02 0.07 -0.04 2.12 2.20 1whwA12 VAL 103 HG13 0.01 -0.06 -0.28 -0.04 0.97 0.61 1whwA12 VAL 103 HG23 0.03 0.03 -0.22 -0.04 0.95 0.75 1whwA12 PHE 104 H 0.13 0.74 0.19 -0.55 8.34 8.85 1whwA12 PHE 104 HA -0.04 0.17 0.99 -0.75 4.62 4.99 1whwA12 PHE 104 HB2 -0.06 0.06 -0.08 -0.04 3.15 3.03 1whwA12 PHE 104 HB3 -0.05 0.01 0.18 -0.04 3.06 3.17 1whwA12 PHE 104 HD2 -0.05 0.02 -0.01 -0.04 7.28 7.20 1whwA12 PHE 104 HE2 -0.06 -0.04 -0.07 -0.04 7.38 7.17 1whwA12 PHE 104 HZ -0.06 -0.00 -0.01 -0.04 7.32 7.21 1whwA12 GLN 105 H -0.24 0.24 0.09 -0.55 8.47 8.01 1whwA12 GLN 105 HA -0.21 0.06 0.31 -0.75 4.36 3.77 1whwA12 GLN 105 HB2 -0.19 0.20 0.23 -0.04 2.15 2.36 1whwA12 GLN 105 HB3 -0.19 -0.00 0.17 -0.04 2.02 1.96 1whwA12 GLN 105 HG2 -1.12 -0.11 -0.34 -0.04 2.40 0.80 1whwA12 GLN 105 HG3 -0.47 0.00 -0.16 -0.04 2.39 1.72 1whwA12 GLN 105 HE21 -0.28 -0.03 -0.11 -0.04 6.97 6.50 1whwA12 GLN 105 HE22 -0.19 0.03 -0.06 -0.04 7.69 7.43 1whwA12 GLY 106 H -0.06 0.03 -0.26 -0.55 8.43 7.61 1whwA12 GLY 106 HA2 -0.02 0.02 0.20 -0.51 4.01 3.70 1whwA12 GLY 106 HA3 -0.04 0.15 0.52 -0.51 4.01 4.13 1whwA12 ARG 107 H -0.00 -0.04 -0.43 -0.55 8.46 7.43 1whwA12 ARG 107 HA -0.02 0.15 0.86 -0.75 4.34 4.58 1whwA12 ARG 107 HB2 -0.01 0.14 0.06 -0.04 1.90 2.05 1whwA12 ARG 107 HB3 -0.02 0.27 -0.06 -0.04 1.80 1.94 1whwA12 ARG 107 HG2 -0.09 0.11 -0.37 -0.04 1.67 1.28 1whwA12 ARG 107 HG3 -0.16 -0.17 -0.11 -0.04 1.67 1.19 1whwA12 ARG 107 HD2 -0.12 -0.05 -0.12 -0.04 3.22 2.89 1whwA12 ARG 107 HD3 -0.06 0.02 0.08 -0.04 3.22 3.22 1whwA12 MET 108 H 0.02 0.14 0.07 -0.55 8.47 8.15 1whwA12 MET 108 HA 0.07 0.10 0.50 -0.75 4.52 4.43 1whwA12 MET 108 HB2 0.08 -0.06 0.15 -0.04 2.15 2.28 1whwA12 MET 108 HB3 0.20 0.07 -0.07 -0.04 2.03 2.19 1whwA12 MET 108 HG2 0.05 0.04 -0.10 -0.04 2.63 2.58 1whwA12 MET 108 HG3 0.05 -0.05 -0.01 -0.04 2.56 2.50 1whwA12 MET 108 HE3 0.02 0.05 -0.08 -0.04 2.10 2.04 1whwA12 LEU 109 H 0.08 0.70 0.50 -0.55 8.37 9.10 1whwA12 LEU 109 HA 0.07 0.23 0.69 -0.75 4.35 4.59 1whwA12 LEU 109 HB2 0.02 0.04 0.16 -0.04 1.64 1.81 1whwA12 LEU 109 HB3 0.03 -0.05 -0.06 -0.04 1.64 1.51 1whwA12 LEU 109 HG 0.06 -0.04 -0.00 -0.04 1.64 1.62 1whwA12 LEU 109 HD13 -0.20 -0.03 -0.10 -0.04 0.93 0.56 1whwA12 LEU 109 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 1whwA12 HIS 110 H 0.12 0.48 0.30 -0.55 8.41 8.77 1whwA12 HIS 110 HA -0.00 0.13 0.91 -0.75 4.63 4.92 1whwA12 HIS 110 HB2 -0.06 -0.03 0.11 -0.04 3.26 3.24 1whwA12 HIS 110 HB3 -0.04 0.01 -0.06 -0.04 3.20 3.06 1whwA12 HIS 110 HD2 -0.00 0.05 -0.63 -0.04 6.97 6.34 1whwA12 HIS 110 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.66 1whwA12 VAL 111 H 0.03 0.22 0.19 -0.55 8.24 8.13 1whwA12 VAL 111 HA -0.02 0.37 1.13 -0.75 4.13 4.86 1whwA12 VAL 111 HB 0.26 0.07 0.09 -0.04 2.12 2.49 1whwA12 VAL 111 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.93 1whwA12 VAL 111 HG23 0.09 -0.02 -0.31 -0.04 0.95 0.66 1whwA12 LEU 112 H -0.00 0.58 0.32 -0.55 8.37 8.72 1whwA12 LEU 112 HA -0.03 0.23 0.93 -0.75 4.35 4.73 1whwA12 LEU 112 HB2 0.20 -0.06 0.01 -0.04 1.64 1.76 1whwA12 LEU 112 HB3 0.07 0.07 -0.03 -0.04 1.64 1.71 1whwA12 LEU 112 HG 0.10 -0.04 -0.41 -0.04 1.64 1.25 1whwA12 LEU 112 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.95 1whwA12 LEU 112 HD23 0.08 0.04 0.07 -0.04 0.89 1.04 1whwA12 PRO 113 HA -0.30 0.08 0.51 -0.51 4.44 4.23 1whwA12 PRO 113 HB2 -0.14 0.00 -0.01 -0.04 2.28 2.09 1whwA12 PRO 113 HB3 -0.44 0.06 0.09 -0.04 2.02 1.68 1whwA12 PRO 113 HG2 -0.09 -0.00 0.16 -0.04 2.03 2.06 1whwA12 PRO 113 HG3 -0.13 0.06 0.10 -0.04 2.03 2.01 1whwA12 PRO 113 HD2 -0.08 0.08 0.25 -0.04 3.68 3.89 1whwA12 PRO 113 HD3 -0.52 0.21 0.19 -0.04 3.65 3.49 1whwA12 SER 114 H -0.04 0.33 0.24 -0.55 8.46 8.45 1whwA12 SER 114 HA 0.01 0.15 0.93 -0.75 4.49 4.83 1whwA12 SER 114 HB2 0.13 0.01 -0.12 -0.04 3.95 3.93 1whwA12 SER 114 HB3 0.12 -0.00 -0.05 -0.04 3.93 3.96 1whwA12 THR 115 H -0.00 0.24 0.08 -0.55 8.28 8.05 1whwA12 THR 115 HA 0.00 0.17 0.91 -0.75 4.39 4.72 1whwA12 THR 115 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 1whwA12 THR 115 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 1whwA12 ILE 116 H -0.01 0.08 0.12 -0.55 8.25 7.89 1whwA12 ILE 116 HA -0.02 -0.00 0.32 -0.75 4.18 3.73 1whwA12 ILE 116 HB -0.01 -0.03 0.14 -0.04 1.89 1.95 1whwA12 ILE 116 HG12 -0.02 0.05 0.04 -0.04 1.49 1.52 1whwA12 ILE 116 HG13 -0.01 -0.04 0.12 -0.04 1.21 1.24 1whwA12 ILE 116 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1whwA12 ILE 116 HD13 -0.01 0.00 0.04 -0.04 0.88 0.86 1whwA12 LYS 117 H -0.02 0.09 0.13 -0.55 8.42 8.06 1whwA12 LYS 117 HA -0.01 0.17 0.81 -0.75 4.32 4.53 1whwA12 LYS 117 HB2 -0.02 -0.06 0.21 -0.04 1.87 1.95 1whwA12 LYS 117 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 1whwA12 LYS 117 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.41 1whwA12 LYS 117 HG3 -0.01 0.12 -0.01 -0.04 1.46 1.51 1whwA12 LYS 117 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1whwA12 LYS 117 HD3 -0.02 -0.14 0.06 -0.04 1.68 1.53 1whwA12 LYS 117 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.91 1whwA12 LYS 117 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1whwA12 LYS 118 H -0.01 0.26 0.05 -0.55 8.42 8.17 1whwA12 LYS 118 HA -0.01 0.05 0.48 -0.75 4.32 4.08 1whwA12 LYS 118 HB2 -0.01 -0.02 -0.06 -0.04 1.87 1.75 1whwA12 LYS 118 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.73 1whwA12 LYS 118 HG2 -0.01 0.04 0.11 -0.04 1.46 1.57 1whwA12 LYS 118 HG3 -0.01 0.01 -0.09 -0.04 1.46 1.33 1whwA12 LYS 118 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1whwA12 LYS 118 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.55 1whwA12 LYS 118 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1whwA12 LYS 118 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1whwA12 GLU 119 H -0.01 0.15 0.07 -0.55 8.60 8.26 1whwA12 GLU 119 HA -0.01 0.19 0.89 -0.75 4.29 4.61 1whwA12 GLU 119 HB2 -0.01 0.07 -0.10 -0.04 2.09 2.00 1whwA12 GLU 119 HB3 -0.01 -0.03 0.19 -0.04 1.99 2.10 1whwA12 GLU 119 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1whwA12 GLU 119 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1whwA12 ALA 120 H -0.01 0.36 0.03 -0.55 8.40 8.24 1whwA12 ALA 120 HA -0.01 0.10 0.44 -0.75 4.34 4.12 1whwA12 ALA 120 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.28 1whwA12 SER 121 H -0.00 0.16 0.11 -0.55 8.46 8.18 1whwA12 SER 121 HA -0.00 0.11 0.47 -0.75 4.49 4.31 1whwA12 SER 121 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 1whwA12 SER 121 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.00 1whwA12 GLN 122 H -0.00 0.15 -0.06 -0.55 8.47 8.00 1whwA12 GLN 122 HA -0.00 0.07 0.37 -0.75 4.36 4.04 1whwA12 GLN 122 HB2 -0.00 0.17 -0.33 -0.04 2.15 1.95 1whwA12 GLN 122 HB3 -0.00 -0.00 -0.14 -0.04 2.02 1.84 1whwA12 GLN 122 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.37 1whwA12 GLN 122 HG3 -0.00 -0.18 -0.02 -0.04 2.39 2.15 1whwA12 GLN 122 HE21 -0.00 -0.10 0.05 -0.04 6.97 6.88 1whwA12 GLN 122 HE22 -0.00 0.05 0.05 -0.04 7.69 7.74 1whwA12 SER 123 H -0.00 0.15 0.04 -0.55 8.46 8.10 1whwA12 SER 123 HA -0.00 0.07 0.36 -0.75 4.49 4.16 1whwA12 SER 123 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 1whwA12 SER 123 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 1whwA12 GLY 124 H -0.00 0.01 -0.12 -0.55 8.43 7.77 1whwA12 GLY 124 HA2 -0.00 0.05 0.17 -0.51 4.01 3.72 1whwA12 GLY 124 HA3 -0.00 0.22 0.77 -0.51 4.01 4.49 1whwA12 PRO 125 HA -0.00 0.08 0.42 -0.51 4.44 4.43 1whwA12 PRO 125 HB2 -0.00 0.05 0.18 -0.04 2.28 2.46 1whwA12 PRO 125 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1whwA12 PRO 125 HG2 -0.00 0.06 0.10 -0.04 2.03 2.16 1whwA12 PRO 125 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1whwA12 PRO 125 HD2 -0.00 0.16 0.07 -0.04 3.68 3.87 1whwA12 PRO 125 HD3 -0.00 -0.05 0.12 -0.04 3.65 3.68 1whwA12 SER 126 H -0.00 0.50 0.34 -0.55 8.46 8.75 1whwA12 SER 126 HA -0.00 0.11 0.70 -0.75 4.49 4.55 1whwA12 SER 126 HB2 -0.00 0.07 -0.16 -0.04 3.95 3.82 1whwA12 SER 126 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 1whwA12 SER 127 H -0.00 0.12 0.11 -0.55 8.46 8.14 1whwA12 SER 127 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 1whwA12 SER 127 HB2 -0.00 0.00 0.15 -0.04 3.95 4.07 1whwA12 SER 127 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1whwA12 GLY 128 H -0.00 0.09 0.13 -0.55 8.43 8.11 1whwA12 GLY 128 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 1whwA12 GLY 128 HA3 -0.00 0.12 0.35 -0.51 4.01 3.97