============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 10 0.900 -7.800 6.230 1.348 -99.200 -91.000 TYR 13 0.840 -7.627 3.542 -10.955 -99.200 -91.000 TRP 15 1.040 1.242 5.371 -9.684 -99.200 -91.000 TRP6 15 1.020 1.171 5.133 -12.031 -99.200 -91.000 TRP 22 1.040 0.155 -5.534 -7.197 -99.200 -91.000 TRP6 22 1.020 0.095 -5.675 -4.843 -99.200 -91.000 TRP 25 1.040 6.173 2.388 -10.834 -99.200 -91.000 TRP6 25 1.020 5.758 2.491 -8.514 -99.200 -91.000 PHE 29 1.000 -10.312 1.176 -7.377 -99.200 -91.000 PHE 30 1.000 -2.064 -1.598 -5.119 -99.200 -91.000 TYR 38 0.840 -6.767 -6.869 17.340 -99.200 -91.000 PHE 40 1.000 -7.372 -3.587 8.590 -99.200 -91.000 TYR 45 0.840 -11.388 -5.672 -4.644 -99.200 -91.000 TYR 61 0.840 4.824 -6.739 3.106 -99.200 -91.000 TYR 65 0.840 4.812 9.438 6.347 -99.200 -91.000 PHE 78 1.000 8.661 8.149 -5.291 -99.200 -91.000 PHE 79 1.000 2.438 5.155 -0.481 -99.200 -91.000 PHE 90 1.000 2.360 -0.641 -1.412 -99.200 -91.000 TRP 101 1.040 -3.731 5.269 0.345 -99.200 -91.000 TRP6 101 1.020 -4.637 3.099 0.156 -99.200 -91.000 TYR 106 0.840 0.935 3.235 13.226 -99.200 -91.000 HIS 113 0.900 10.909 1.399 15.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi1A4 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 1wi1A4 GLY 1 HA3 -0.00 -0.05 0.12 -0.51 4.01 3.57 1wi1A4 SER 2 H -0.00 0.13 0.02 -0.55 8.46 8.06 1wi1A4 SER 2 HA -0.00 0.15 0.99 -0.75 4.49 4.87 1wi1A4 SER 2 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.88 1wi1A4 SER 2 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.00 1wi1A4 SER 3 H -0.01 0.16 0.07 -0.55 8.46 8.14 1wi1A4 SER 3 HA -0.01 -0.01 0.29 -0.75 4.49 4.00 1wi1A4 SER 3 HB2 -0.01 0.05 0.06 -0.04 3.95 4.00 1wi1A4 SER 3 HB3 -0.01 -0.07 0.08 -0.04 3.93 3.89 1wi1A4 GLY 4 H -0.01 0.07 0.08 -0.55 8.43 8.02 1wi1A4 GLY 4 HA2 0.00 0.25 0.81 -0.51 4.01 4.56 1wi1A4 GLY 4 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 1wi1A4 SER 5 H -0.01 0.19 -0.06 -0.55 8.46 8.03 1wi1A4 SER 5 HA -0.01 0.11 0.89 -0.75 4.49 4.73 1wi1A4 SER 5 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.90 1wi1A4 SER 5 HB3 -0.02 0.07 0.08 -0.04 3.93 4.01 1wi1A4 SER 6 H 0.00 0.08 0.15 -0.55 8.46 8.15 1wi1A4 SER 6 HA 0.03 0.19 0.58 -0.75 4.49 4.54 1wi1A4 SER 6 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 1wi1A4 SER 6 HB3 0.00 -0.10 0.11 -0.04 3.93 3.90 1wi1A4 GLY 7 H 0.00 -0.02 0.05 -0.55 8.43 7.91 1wi1A4 GLY 7 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1wi1A4 GLY 7 HA3 -0.00 0.10 0.31 -0.51 4.01 3.91 1wi1A4 MET 8 H 0.01 0.08 0.01 -0.55 8.47 8.03 1wi1A4 MET 8 HA 0.07 0.32 0.90 -0.75 4.52 5.06 1wi1A4 MET 8 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.15 1wi1A4 MET 8 HB3 0.01 -0.01 -0.11 -0.04 2.03 1.88 1wi1A4 MET 8 HG2 0.06 0.06 -0.14 -0.04 2.63 2.57 1wi1A4 MET 8 HG3 0.03 -0.04 -0.38 -0.04 2.56 2.13 1wi1A4 MET 8 HE3 -0.05 0.01 -0.08 -0.04 2.10 1.93 1wi1A4 LYS 9 H 0.07 0.53 0.16 -0.55 8.42 8.63 1wi1A4 LYS 9 HA -0.03 0.08 0.51 -0.75 4.32 4.12 1wi1A4 LYS 9 HB2 0.03 -0.01 0.13 -0.04 1.87 1.97 1wi1A4 LYS 9 HB3 -0.07 -0.01 -0.02 -0.04 1.79 1.65 1wi1A4 LYS 9 HG2 0.15 -0.01 -0.13 -0.04 1.46 1.43 1wi1A4 LYS 9 HG3 0.29 0.02 -0.11 -0.04 1.46 1.61 1wi1A4 LYS 9 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1wi1A4 LYS 9 HD3 0.11 -0.00 -0.09 -0.04 1.68 1.66 1wi1A4 LYS 9 HE2 0.01 0.05 -0.07 -0.04 2.99 2.93 1wi1A4 LYS 9 HE3 -0.12 -0.03 -0.06 -0.04 2.99 2.74 1wi1A4 HIS 10 H -0.04 0.19 0.15 -0.55 8.41 8.17 1wi1A4 HIS 10 HA -0.25 0.16 0.68 -0.75 4.63 4.46 1wi1A4 HIS 10 HB2 -0.68 0.03 -0.27 -0.04 3.26 2.30 1wi1A4 HIS 10 HB3 -1.49 -0.06 -0.04 -0.04 3.20 1.57 1wi1A4 HIS 10 HD2 -0.15 0.09 -0.19 -0.04 6.97 6.68 1wi1A4 HIS 10 HE1 -0.28 -0.04 -0.02 -0.04 7.75 7.36 1wi1A4 SER 11 H -0.09 0.24 0.16 -0.55 8.46 8.22 1wi1A4 SER 11 HA 0.11 0.33 1.07 -0.75 4.49 5.25 1wi1A4 SER 11 HB2 0.03 -0.02 0.00 -0.04 3.95 3.92 1wi1A4 SER 11 HB3 -0.09 0.01 0.00 -0.04 3.93 3.81 1wi1A4 GLY 12 H -0.51 0.60 0.23 -0.55 8.43 8.20 1wi1A4 GLY 12 HA2 -0.28 -0.06 0.37 -0.51 4.01 3.53 1wi1A4 GLY 12 HA3 0.09 0.12 0.58 -0.51 4.01 4.29 1wi1A4 TYR 13 H -0.00 0.09 0.12 -0.55 8.29 7.95 1wi1A4 TYR 13 HA -0.15 0.06 0.26 -0.75 4.56 3.99 1wi1A4 TYR 13 HB2 -0.09 -0.03 0.07 -0.04 3.06 2.97 1wi1A4 TYR 13 HB3 -0.31 0.01 -0.16 -0.04 2.98 2.48 1wi1A4 TYR 13 HD2 -0.00 -0.02 -0.16 -0.04 7.15 6.93 1wi1A4 TYR 13 HE2 0.08 0.03 -0.02 -0.04 6.85 6.90 1wi1A4 LEU 14 H -0.07 0.63 0.35 -0.55 8.37 8.74 1wi1A4 LEU 14 HA -0.24 0.10 0.78 -0.75 4.35 4.23 1wi1A4 LEU 14 HB2 -0.44 -0.02 0.06 -0.04 1.64 1.20 1wi1A4 LEU 14 HB3 -0.49 0.05 -0.01 -0.04 1.64 1.16 1wi1A4 LEU 14 HG -0.27 0.13 -0.58 -0.04 1.64 0.88 1wi1A4 LEU 14 HD13 -1.76 -0.02 -0.16 -0.04 0.93 -1.06 1wi1A4 LEU 14 HD23 -0.12 0.00 0.07 -0.04 0.89 0.80 1wi1A4 TRP 15 H -0.04 0.38 0.18 -0.55 7.97 7.94 1wi1A4 TRP 15 HA -0.68 0.18 0.63 -0.75 4.62 4.00 1wi1A4 TRP 15 HB2 -0.92 0.07 0.01 -0.04 3.23 2.35 1wi1A4 TRP 15 HB3 -2.18 -0.02 -0.16 -0.04 3.23 0.82 1wi1A4 TRP 15 HD1 -0.15 0.14 -0.23 -0.04 7.22 6.94 1wi1A4 TRP 15 HE1 -0.05 -0.05 -0.29 -0.04 10.20 9.76 1wi1A4 TRP 15 HE3 -0.77 0.04 -0.33 -0.04 7.59 6.49 1wi1A4 TRP 15 HZ2 -0.05 0.00 -0.07 -0.04 7.44 7.28 1wi1A4 TRP 15 HZ3 -0.14 0.04 0.06 -0.04 7.13 7.06 1wi1A4 TRP 15 HH2 -0.06 0.03 0.01 -0.04 7.19 7.14 1wi1A4 ALA 16 H -0.55 0.34 0.31 -0.55 8.40 7.97 1wi1A4 ALA 16 HA -0.39 0.30 0.78 -0.75 4.34 4.28 1wi1A4 ALA 16 HB3 -1.37 0.00 -0.07 -0.04 1.41 -0.06 1wi1A4 ILE 17 H -0.10 0.31 0.19 -0.55 8.25 8.10 1wi1A4 ILE 17 HA 0.28 0.45 0.84 -0.75 4.18 4.99 1wi1A4 ILE 17 HB 0.52 -0.04 -0.27 -0.04 1.89 2.07 1wi1A4 ILE 17 HG12 0.13 -0.06 -0.33 -0.04 1.49 1.19 1wi1A4 ILE 17 HG13 0.20 0.22 -0.18 -0.04 1.21 1.42 1wi1A4 ILE 17 HG23 0.17 -0.04 -0.00 -0.04 0.93 1.02 1wi1A4 ILE 17 HD13 0.15 -0.07 -0.08 -0.04 0.88 0.84 1wi1A4 GLY 18 H 0.29 0.35 -0.09 -0.55 8.43 8.43 1wi1A4 GLY 18 HA2 0.13 0.25 0.99 -0.51 4.01 4.87 1wi1A4 GLY 18 HA3 0.19 -0.14 0.30 -0.51 4.01 3.86 1wi1A4 LYS 19 H 0.09 0.04 0.19 -0.55 8.42 8.18 1wi1A4 LYS 19 HA 0.05 0.23 0.68 -0.75 4.32 4.53 1wi1A4 LYS 19 HB2 0.06 -0.10 0.17 -0.04 1.87 1.96 1wi1A4 LYS 19 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 1wi1A4 LYS 19 HG2 0.05 0.08 0.03 -0.04 1.46 1.58 1wi1A4 LYS 19 HG3 0.08 -0.00 0.13 -0.04 1.46 1.62 1wi1A4 LYS 19 HD2 0.05 -0.01 0.09 -0.04 1.69 1.78 1wi1A4 LYS 19 HD3 0.05 0.00 0.10 -0.04 1.68 1.79 1wi1A4 LYS 19 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1wi1A4 LYS 19 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 1wi1A4 ASN 20 H 0.03 -0.07 0.11 -0.55 8.53 8.06 1wi1A4 ASN 20 HA -0.01 0.24 0.80 -0.75 4.76 5.03 1wi1A4 ASN 20 HB2 -0.02 -0.07 0.11 -0.04 2.88 2.86 1wi1A4 ASN 20 HB3 -0.05 0.04 0.03 -0.04 2.79 2.77 1wi1A4 ASN 20 HD21 0.04 -0.09 0.04 -0.04 7.03 6.97 1wi1A4 ASN 20 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 1wi1A4 VAL 21 H -0.07 -0.05 -0.01 -0.55 8.24 7.56 1wi1A4 VAL 21 HA -0.25 0.25 0.89 -0.75 4.13 4.26 1wi1A4 VAL 21 HB -1.17 -0.02 0.04 -0.04 2.12 0.93 1wi1A4 VAL 21 HG13 -0.36 0.02 -0.14 -0.04 0.97 0.45 1wi1A4 VAL 21 HG23 -0.77 -0.00 -0.21 -0.04 0.95 -0.08 1wi1A4 TRP 22 H -0.36 0.18 0.11 -0.55 7.97 7.34 1wi1A4 TRP 22 HA 0.02 0.06 0.38 -0.75 4.62 4.32 1wi1A4 TRP 22 HB2 0.03 -0.09 -0.20 -0.04 3.23 2.94 1wi1A4 TRP 22 HB3 0.05 0.41 0.24 -0.04 3.23 3.88 1wi1A4 TRP 22 HD1 -0.04 0.03 0.06 -0.04 7.22 7.24 1wi1A4 TRP 22 HE1 -0.24 0.05 -0.03 -0.04 10.20 9.94 1wi1A4 TRP 22 HE3 0.02 -0.00 -0.33 -0.04 7.59 7.24 1wi1A4 TRP 22 HZ2 -0.02 0.09 -0.19 -0.04 7.44 7.28 1wi1A4 TRP 22 HZ3 0.14 -0.02 -0.16 -0.04 7.13 7.05 1wi1A4 TRP 22 HH2 0.28 -0.01 -0.04 -0.04 7.19 7.37 1wi1A4 LYS 23 H 0.07 -0.02 -0.71 -0.55 8.42 7.21 1wi1A4 LYS 23 HA 0.11 0.41 0.26 -0.75 4.32 4.34 1wi1A4 LYS 23 HB2 0.06 -0.10 -0.08 -0.04 1.87 1.72 1wi1A4 LYS 23 HB3 0.06 0.01 0.00 -0.04 1.79 1.82 1wi1A4 LYS 23 HG2 0.03 0.14 -0.39 -0.04 1.46 1.21 1wi1A4 LYS 23 HG3 0.01 -0.10 -0.29 -0.04 1.46 1.04 1wi1A4 LYS 23 HD2 0.02 -0.09 -0.03 -0.04 1.69 1.55 1wi1A4 LYS 23 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1wi1A4 LYS 23 HE2 0.00 0.18 0.15 -0.04 2.99 3.28 1wi1A4 LYS 23 HE3 -0.02 0.08 -0.00 -0.04 2.99 3.01 1wi1A4 ARG 24 H 0.17 -0.14 -0.87 -0.55 8.46 7.06 1wi1A4 ARG 24 HA 0.17 0.15 0.84 -0.75 4.34 4.73 1wi1A4 ARG 24 HB2 0.12 -0.08 -0.02 -0.04 1.90 1.88 1wi1A4 ARG 24 HB3 0.13 0.02 -0.16 -0.04 1.80 1.75 1wi1A4 ARG 24 HG2 0.08 -0.02 -0.07 -0.04 1.67 1.63 1wi1A4 ARG 24 HG3 0.10 0.04 -0.03 -0.04 1.67 1.74 1wi1A4 ARG 24 HD2 0.08 0.15 -0.38 -0.04 3.22 3.03 1wi1A4 ARG 24 HD3 0.08 -0.12 -0.23 -0.04 3.22 2.91 1wi1A4 TRP 25 H 0.32 0.12 0.09 -0.55 7.97 7.96 1wi1A4 TRP 25 HA 0.11 0.23 0.57 -0.75 4.62 4.77 1wi1A4 TRP 25 HB2 0.04 0.05 -0.00 -0.04 3.23 3.28 1wi1A4 TRP 25 HB3 0.06 -0.03 0.17 -0.04 3.23 3.39 1wi1A4 TRP 25 HD1 0.01 -0.02 0.01 -0.04 7.22 7.18 1wi1A4 TRP 25 HE1 -0.34 -0.17 -0.03 -0.04 10.20 9.62 1wi1A4 TRP 25 HE3 -0.02 0.05 -0.36 -0.04 7.59 7.22 1wi1A4 TRP 25 HZ2 -0.23 0.39 -0.19 -0.04 7.44 7.37 1wi1A4 TRP 25 HZ3 -0.19 0.01 -0.45 -0.04 7.13 6.46 1wi1A4 TRP 25 HH2 -0.07 0.05 -0.37 -0.04 7.19 6.75 1wi1A4 LYS 26 H -0.14 0.48 0.28 -0.55 8.42 8.49 1wi1A4 LYS 26 HA 0.14 0.09 0.71 -0.75 4.32 4.51 1wi1A4 LYS 26 HB2 0.07 -0.00 -0.34 -0.04 1.87 1.56 1wi1A4 LYS 26 HB3 -0.02 0.03 -0.12 -0.04 1.79 1.64 1wi1A4 LYS 26 HG2 0.00 0.01 -0.04 -0.04 1.46 1.38 1wi1A4 LYS 26 HG3 -0.06 -0.08 0.08 -0.04 1.46 1.35 1wi1A4 LYS 26 HD2 0.20 0.05 0.13 -0.04 1.69 2.03 1wi1A4 LYS 26 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.72 1wi1A4 LYS 26 HE2 0.05 0.00 0.01 -0.04 2.99 3.02 1wi1A4 LYS 26 HE3 0.07 -0.02 0.05 -0.04 2.99 3.05 1wi1A4 LYS 27 H -0.44 0.12 0.09 -0.55 8.42 7.64 1wi1A4 LYS 27 HA -1.25 0.09 0.33 -0.75 4.32 2.74 1wi1A4 LYS 27 HB2 -4.53 0.00 -0.01 -0.04 1.87 -2.71 1wi1A4 LYS 27 HB3 -1.10 0.00 0.11 -0.04 1.79 0.76 1wi1A4 LYS 27 HG2 -0.58 -0.02 -0.27 -0.04 1.46 0.55 1wi1A4 LYS 27 HG3 -0.88 -0.02 -0.27 -0.04 1.46 0.24 1wi1A4 LYS 27 HD2 -0.37 0.00 -0.18 -0.04 1.69 1.10 1wi1A4 LYS 27 HD3 -1.01 0.01 -0.13 -0.04 1.68 0.50 1wi1A4 LYS 27 HE2 -0.07 0.00 -0.05 -0.04 2.99 2.83 1wi1A4 LYS 27 HE3 -0.44 0.01 -0.04 -0.04 2.99 2.48 1wi1A4 ARG 28 H -0.33 0.47 0.24 -0.55 8.46 8.28 1wi1A4 ARG 28 HA -0.01 0.14 0.85 -0.75 4.34 4.56 1wi1A4 ARG 28 HB2 -0.16 0.05 -0.17 -0.04 1.90 1.58 1wi1A4 ARG 28 HB3 -0.47 0.03 -0.03 -0.04 1.80 1.28 1wi1A4 ARG 28 HG2 -0.09 0.05 -0.01 -0.04 1.67 1.58 1wi1A4 ARG 28 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.64 1wi1A4 ARG 28 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.03 1wi1A4 ARG 28 HD3 0.03 0.11 -0.04 -0.04 3.22 3.28 1wi1A4 PHE 29 H 0.10 0.20 0.08 -0.55 8.34 8.16 1wi1A4 PHE 29 HA -0.48 -0.09 0.27 -0.75 4.62 3.57 1wi1A4 PHE 29 HB2 -0.43 -0.02 0.07 -0.04 3.15 2.73 1wi1A4 PHE 29 HB3 -0.16 0.15 0.09 -0.04 3.06 3.10 1wi1A4 PHE 29 HD2 -0.90 -0.01 -0.13 -0.04 7.28 6.19 1wi1A4 PHE 29 HE2 -0.17 0.01 -0.10 -0.04 7.38 7.08 1wi1A4 PHE 29 HZ -0.09 0.02 -0.12 -0.04 7.32 7.09 1wi1A4 PHE 30 H -0.25 0.29 0.23 -0.55 8.34 8.06 1wi1A4 PHE 30 HA -0.06 0.15 0.78 -0.75 4.62 4.74 1wi1A4 PHE 30 HB2 -0.40 0.10 0.18 -0.04 3.15 2.99 1wi1A4 PHE 30 HB3 -0.31 -0.06 -0.11 -0.04 3.06 2.55 1wi1A4 PHE 30 HD2 -0.29 0.04 0.04 -0.04 7.28 7.04 1wi1A4 PHE 30 HE2 -1.04 0.01 -0.01 -0.04 7.38 6.30 1wi1A4 PHE 30 HZ -2.76 -0.04 -0.09 -0.04 7.32 4.39 1wi1A4 VAL 31 H 0.25 0.32 0.17 -0.55 8.24 8.43 1wi1A4 VAL 31 HA 0.32 0.27 1.05 -0.75 4.13 5.02 1wi1A4 VAL 31 HB 0.47 0.07 0.12 -0.04 2.12 2.75 1wi1A4 VAL 31 HG13 0.19 0.02 -0.15 -0.04 0.97 0.99 1wi1A4 VAL 31 HG23 0.15 0.00 -0.21 -0.04 0.95 0.85 1wi1A4 LEU 32 H 0.26 0.66 0.34 -0.55 8.37 9.09 1wi1A4 LEU 32 HA 0.30 0.10 0.75 -0.75 4.35 4.75 1wi1A4 LEU 32 HB2 0.24 0.00 0.09 -0.04 1.64 1.93 1wi1A4 LEU 32 HB3 0.05 -0.20 0.25 -0.04 1.64 1.69 1wi1A4 LEU 32 HG 0.32 0.07 -0.23 -0.04 1.64 1.76 1wi1A4 LEU 32 HD13 0.22 0.00 -0.07 -0.04 0.93 1.04 1wi1A4 LEU 32 HD23 -0.14 -0.00 -0.12 -0.04 0.89 0.59 1wi1A4 VAL 33 H 0.24 0.49 0.48 -0.55 8.24 8.90 1wi1A4 VAL 33 HA 0.13 0.38 1.08 -0.75 4.13 4.97 1wi1A4 VAL 33 HB 0.11 -0.07 0.12 -0.04 2.12 2.24 1wi1A4 VAL 33 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 1wi1A4 VAL 33 HG23 0.20 0.02 -0.06 -0.04 0.95 1.08 1wi1A4 GLN 34 H -0.07 0.39 0.21 -0.55 8.47 8.46 1wi1A4 GLN 34 HA -1.31 0.13 1.03 -0.75 4.36 3.45 1wi1A4 GLN 34 HB2 -0.41 -0.05 -0.02 -0.04 2.15 1.63 1wi1A4 GLN 34 HB3 -0.25 -0.02 0.13 -0.04 2.02 1.84 1wi1A4 GLN 34 HG2 -0.47 0.00 -0.41 -0.04 2.40 1.48 1wi1A4 GLN 34 HG3 -1.44 0.10 -0.06 -0.04 2.39 0.95 1wi1A4 GLN 34 HE21 -0.19 0.10 -0.24 -0.04 6.97 6.60 1wi1A4 GLN 34 HE22 -0.08 -0.07 -0.07 -0.04 7.69 7.43 1wi1A4 VAL 35 H -0.37 0.28 0.25 -0.55 8.24 7.85 1wi1A4 VAL 35 HA -0.10 0.10 0.54 -0.75 4.13 3.92 1wi1A4 VAL 35 HB -0.05 -0.08 -0.04 -0.04 2.12 1.91 1wi1A4 VAL 35 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.82 1wi1A4 VAL 35 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 1wi1A4 SER 36 H -0.16 0.34 0.20 -0.55 8.46 8.28 1wi1A4 SER 36 HA -0.08 0.25 0.89 -0.75 4.49 4.81 1wi1A4 SER 36 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.89 1wi1A4 SER 36 HB3 0.03 -0.02 -0.01 -0.04 3.93 3.90 1wi1A4 GLN 37 H -0.07 0.15 0.13 -0.55 8.47 8.13 1wi1A4 GLN 37 HA -0.25 0.08 0.34 -0.75 4.36 3.78 1wi1A4 GLN 37 HB2 -0.21 -0.04 0.11 -0.04 2.15 1.96 1wi1A4 GLN 37 HB3 -0.86 0.06 0.03 -0.04 2.02 1.21 1wi1A4 GLN 37 HG2 -0.07 -0.04 0.11 -0.04 2.40 2.36 1wi1A4 GLN 37 HG3 -0.07 0.02 0.05 -0.04 2.39 2.35 1wi1A4 GLN 37 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.89 1wi1A4 GLN 37 HE22 -0.07 0.00 -0.01 -0.04 7.69 7.58 1wi1A4 TYR 38 H 0.10 -0.04 -0.37 -0.55 8.29 7.43 1wi1A4 TYR 38 HA 0.16 0.27 0.81 -0.75 4.56 5.04 1wi1A4 TYR 38 HB2 0.05 -0.03 0.11 -0.04 3.06 3.14 1wi1A4 TYR 38 HB3 0.05 0.13 0.14 -0.04 2.98 3.26 1wi1A4 TYR 38 HD2 0.02 0.02 -0.04 -0.04 7.15 7.11 1wi1A4 TYR 38 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 1wi1A4 THR 39 H 0.05 0.52 -0.23 -0.55 8.28 8.07 1wi1A4 THR 39 HA 0.22 0.37 0.89 -0.75 4.39 5.11 1wi1A4 THR 39 HB 0.01 -0.27 0.10 -0.04 4.32 4.12 1wi1A4 THR 39 HG23 0.09 0.03 0.00 -0.04 1.22 1.30 1wi1A4 PHE 40 H 0.30 0.32 0.12 -0.55 8.34 8.54 1wi1A4 PHE 40 HA 0.05 0.04 1.06 -0.75 4.62 5.02 1wi1A4 PHE 40 HB2 0.06 0.01 -0.03 -0.04 3.15 3.14 1wi1A4 PHE 40 HB3 0.07 0.01 0.12 -0.04 3.06 3.22 1wi1A4 PHE 40 HD2 0.03 -0.01 -0.44 -0.04 7.28 6.82 1wi1A4 PHE 40 HE2 -0.02 0.03 -0.18 -0.04 7.38 7.17 1wi1A4 PHE 40 HZ -0.04 -0.00 -0.09 -0.04 7.32 7.14 1wi1A4 ALA 41 H 0.22 0.65 0.35 -0.55 8.40 9.07 1wi1A4 ALA 41 HA 0.19 -0.02 0.83 -0.75 4.34 4.59 1wi1A4 ALA 41 HB3 0.11 0.01 -0.23 -0.04 1.41 1.25 1wi1A4 MET 42 H 0.24 0.72 0.20 -0.55 8.47 9.09 1wi1A4 MET 42 HA 0.29 0.21 0.84 -0.75 4.52 5.10 1wi1A4 MET 42 HB2 0.53 -0.06 0.22 -0.04 2.15 2.80 1wi1A4 MET 42 HB3 0.50 0.02 -0.04 -0.04 2.03 2.48 1wi1A4 MET 42 HG2 0.15 -0.02 -0.05 -0.04 2.63 2.66 1wi1A4 MET 42 HG3 -0.01 0.01 -0.07 -0.04 2.56 2.45 1wi1A4 MET 42 HE3 -0.48 -0.00 -0.16 -0.04 2.10 1.42 1wi1A4 CYS 43 H 0.21 0.58 0.35 -0.55 8.50 9.09 1wi1A4 CYS 43 HA 0.03 0.17 0.91 -0.75 4.58 4.94 1wi1A4 CYS 43 HB2 -0.02 0.07 0.20 -0.04 2.97 3.17 1wi1A4 CYS 43 HB3 -0.60 -0.01 0.00 -0.04 2.97 2.32 1wi1A4 SER 44 H 0.04 0.48 0.15 -0.55 8.46 8.59 1wi1A4 SER 44 HA -0.14 0.36 0.92 -0.75 4.49 4.87 1wi1A4 SER 44 HB2 0.27 0.01 0.13 -0.04 3.95 4.31 1wi1A4 SER 44 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.84 1wi1A4 TYR 45 H 0.18 0.27 -0.10 -0.55 8.29 8.10 1wi1A4 TYR 45 HA 0.02 -0.04 0.19 -0.75 4.56 3.98 1wi1A4 TYR 45 HB2 0.06 -0.06 -0.07 -0.04 3.06 2.96 1wi1A4 TYR 45 HB3 0.00 0.20 -0.08 -0.04 2.98 3.07 1wi1A4 TYR 45 HD2 0.09 0.14 -0.01 -0.04 7.15 7.33 1wi1A4 TYR 45 HE2 0.07 0.00 -0.01 -0.04 6.85 6.87 1wi1A4 ARG 46 H 0.09 0.25 -0.01 -0.55 8.46 8.24 1wi1A4 ARG 46 HA 0.04 0.17 0.70 -0.75 4.34 4.49 1wi1A4 ARG 46 HB2 0.02 0.00 0.12 -0.04 1.90 2.00 1wi1A4 ARG 46 HB3 0.02 0.05 0.10 -0.04 1.80 1.94 1wi1A4 ARG 46 HG2 0.01 -0.06 -0.22 -0.04 1.67 1.36 1wi1A4 ARG 46 HG3 0.01 0.00 0.11 -0.04 1.67 1.76 1wi1A4 ARG 46 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1wi1A4 ARG 46 HD3 0.01 0.01 0.05 -0.04 3.22 3.24 1wi1A4 GLU 47 H 0.07 0.31 -0.08 -0.55 8.60 8.35 1wi1A4 GLU 47 HA -0.05 0.15 0.46 -0.75 4.29 4.10 1wi1A4 GLU 47 HB2 -0.00 0.11 -0.32 -0.04 2.09 1.84 1wi1A4 GLU 47 HB3 -0.00 -0.32 0.00 -0.04 1.99 1.63 1wi1A4 GLU 47 HG2 -0.04 -0.19 0.16 -0.04 2.34 2.23 1wi1A4 GLU 47 HG3 -0.02 0.15 0.15 -0.04 2.34 2.57 1wi1A4 LYS 48 H -0.08 0.16 0.10 -0.55 8.42 8.04 1wi1A4 LYS 48 HA -0.16 0.08 0.30 -0.75 4.32 3.78 1wi1A4 LYS 48 HB2 -0.06 -0.07 0.07 -0.04 1.87 1.78 1wi1A4 LYS 48 HB3 -0.09 0.06 0.03 -0.04 1.79 1.75 1wi1A4 LYS 48 HG2 -0.13 0.04 0.06 -0.04 1.46 1.38 1wi1A4 LYS 48 HG3 -0.09 -0.05 0.12 -0.04 1.46 1.40 1wi1A4 LYS 48 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 1wi1A4 LYS 48 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1wi1A4 LYS 48 HE2 -0.08 0.01 0.01 -0.04 2.99 2.88 1wi1A4 LYS 48 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1wi1A4 LYS 49 H -0.03 -0.14 -0.37 -0.55 8.42 7.33 1wi1A4 LYS 49 HA -0.01 0.25 0.85 -0.75 4.32 4.65 1wi1A4 LYS 49 HB2 -0.02 0.00 -0.05 -0.04 1.87 1.77 1wi1A4 LYS 49 HB3 -0.01 -0.09 0.02 -0.04 1.79 1.67 1wi1A4 LYS 49 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 1wi1A4 LYS 49 HG3 0.01 0.02 -0.23 -0.04 1.46 1.22 1wi1A4 LYS 49 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1wi1A4 LYS 49 HD3 -0.01 0.06 0.01 -0.04 1.68 1.70 1wi1A4 LYS 49 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1wi1A4 LYS 49 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1wi1A4 ALA 50 H 0.01 -0.18 -0.09 -0.55 8.40 7.59 1wi1A4 ALA 50 HA 0.03 -0.02 0.33 -0.75 4.34 3.92 1wi1A4 ALA 50 HB3 0.03 -0.03 0.03 -0.04 1.41 1.39 1wi1A4 GLU 51 H 0.03 0.01 0.16 -0.55 8.60 8.26 1wi1A4 GLU 51 HA 0.09 0.22 0.49 -0.75 4.29 4.34 1wi1A4 GLU 51 HB2 0.00 0.08 0.02 -0.04 2.09 2.15 1wi1A4 GLU 51 HB3 0.02 -0.00 0.10 -0.04 1.99 2.07 1wi1A4 GLU 51 HG2 -0.01 -0.07 -0.28 -0.04 2.34 1.94 1wi1A4 GLU 51 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.23 1wi1A4 PRO 52 HA -0.14 0.06 0.20 -0.51 4.44 4.05 1wi1A4 PRO 52 HB2 -0.23 0.08 -0.06 -0.04 2.28 2.03 1wi1A4 PRO 52 HB3 -0.72 -0.03 -0.18 -0.04 2.02 1.05 1wi1A4 PRO 52 HG2 -0.15 0.04 0.03 -0.04 2.03 1.91 1wi1A4 PRO 52 HG3 -0.40 0.05 0.01 -0.04 2.03 1.65 1wi1A4 PRO 52 HD2 -0.04 0.08 0.13 -0.04 3.68 3.81 1wi1A4 PRO 52 HD3 -0.09 0.21 0.15 -0.04 3.65 3.87 1wi1A4 GLN 53 H -0.04 0.24 0.24 -0.55 8.47 8.36 1wi1A4 GLN 53 HA -0.06 0.03 0.29 -0.75 4.36 3.88 1wi1A4 GLN 53 HB2 -0.03 0.04 0.18 -0.04 2.15 2.30 1wi1A4 GLN 53 HB3 -0.06 -0.06 0.12 -0.04 2.02 1.98 1wi1A4 GLN 53 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.34 1wi1A4 GLN 53 HG3 -0.06 -0.01 -0.05 -0.04 2.39 2.23 1wi1A4 GLN 53 HE21 -0.02 0.00 0.03 -0.04 6.97 6.94 1wi1A4 GLN 53 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1wi1A4 GLU 54 H -0.09 0.11 -0.04 -0.55 8.60 8.03 1wi1A4 GLU 54 HA -0.28 0.15 0.76 -0.75 4.29 4.16 1wi1A4 GLU 54 HB2 -0.28 0.04 0.09 -0.04 2.09 1.90 1wi1A4 GLU 54 HB3 -1.10 -0.05 0.00 -0.04 1.99 0.81 1wi1A4 GLU 54 HG2 -0.17 0.00 0.02 -0.04 2.34 2.15 1wi1A4 GLU 54 HG3 -0.43 -0.13 0.07 -0.04 2.34 1.81 1wi1A4 LEU 55 H -0.28 0.20 0.15 -0.55 8.37 7.90 1wi1A4 LEU 55 HA 0.08 0.35 0.84 -0.75 4.35 4.86 1wi1A4 LEU 55 HB2 -0.04 0.11 -0.17 -0.04 1.64 1.50 1wi1A4 LEU 55 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.53 1wi1A4 LEU 55 HG 0.04 -0.12 -0.43 -0.04 1.64 1.09 1wi1A4 LEU 55 HD13 0.10 -0.01 -0.41 -0.04 0.93 0.57 1wi1A4 LEU 55 HD23 0.00 0.01 -0.14 -0.04 0.89 0.73 1wi1A4 LEU 56 H 0.30 0.55 0.17 -0.55 8.37 8.85 1wi1A4 LEU 56 HA 0.09 0.17 0.98 -0.75 4.35 4.83 1wi1A4 LEU 56 HB2 0.25 -0.01 -0.12 -0.04 1.64 1.72 1wi1A4 LEU 56 HB3 0.53 -0.01 0.12 -0.04 1.64 2.24 1wi1A4 LEU 56 HG 0.00 0.07 -0.26 -0.04 1.64 1.41 1wi1A4 LEU 56 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 1wi1A4 LEU 56 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 1wi1A4 GLN 57 H 0.15 0.21 0.09 -0.55 8.47 8.38 1wi1A4 GLN 57 HA 0.17 0.06 0.75 -0.75 4.36 4.58 1wi1A4 GLN 57 HB2 0.13 0.01 0.19 -0.04 2.15 2.43 1wi1A4 GLN 57 HB3 0.14 -0.04 0.07 -0.04 2.02 2.14 1wi1A4 GLN 57 HG2 0.09 0.08 -0.05 -0.04 2.40 2.48 1wi1A4 GLN 57 HG3 0.09 -0.05 -0.08 -0.04 2.39 2.31 1wi1A4 GLN 57 HE21 0.06 0.01 -0.04 -0.04 6.97 6.96 1wi1A4 GLN 57 HE22 0.04 0.02 -0.03 -0.04 7.69 7.69 1wi1A4 LEU 58 H 0.21 0.47 0.30 -0.55 8.37 8.79 1wi1A4 LEU 58 HA 0.44 0.04 0.76 -0.75 4.35 4.83 1wi1A4 LEU 58 HB2 0.17 0.07 0.03 -0.04 1.64 1.87 1wi1A4 LEU 58 HB3 0.18 0.05 0.12 -0.04 1.64 1.95 1wi1A4 LEU 58 HG 0.15 -0.01 0.00 -0.04 1.64 1.75 1wi1A4 LEU 58 HD13 0.08 -0.00 -0.12 -0.04 0.93 0.85 1wi1A4 LEU 58 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.64 1wi1A4 ASP 59 H 0.20 0.12 -0.53 -0.55 8.40 7.64 1wi1A4 ASP 59 HA 0.14 0.26 0.59 -0.75 4.63 4.87 1wi1A4 ASP 59 HB2 0.11 -0.04 0.13 -0.04 2.71 2.87 1wi1A4 ASP 59 HB3 0.10 -0.07 0.07 -0.04 2.70 2.75 1wi1A4 GLY 60 H 0.14 -0.12 -0.21 -0.55 8.43 7.69 1wi1A4 GLY 60 HA2 0.04 0.33 0.78 -0.51 4.01 4.65 1wi1A4 GLY 60 HA3 -0.01 -0.08 0.27 -0.51 4.01 3.68 1wi1A4 TYR 61 H 0.24 -0.15 -0.11 -0.55 8.29 7.71 1wi1A4 TYR 61 HA 0.09 0.19 0.43 -0.75 4.56 4.52 1wi1A4 TYR 61 HB2 0.11 -0.06 0.11 -0.04 3.06 3.18 1wi1A4 TYR 61 HB3 0.11 -0.01 -0.17 -0.04 2.98 2.88 1wi1A4 TYR 61 HD2 0.13 0.07 -0.14 -0.04 7.15 7.17 1wi1A4 TYR 61 HE2 0.12 -0.00 -0.20 -0.04 6.85 6.73 1wi1A4 THR 62 H 0.19 0.34 0.26 -0.55 8.28 8.53 1wi1A4 THR 62 HA 0.14 0.21 0.94 -0.75 4.39 4.93 1wi1A4 THR 62 HB 0.11 -0.10 0.32 -0.04 4.32 4.61 1wi1A4 THR 62 HG23 0.12 0.00 -0.03 -0.04 1.22 1.28 1wi1A4 VAL 63 H 0.13 0.25 0.01 -0.55 8.24 8.08 1wi1A4 VAL 63 HA 0.11 0.27 0.62 -0.75 4.13 4.38 1wi1A4 VAL 63 HB 0.04 -0.07 -0.16 -0.04 2.12 1.89 1wi1A4 VAL 63 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 1wi1A4 VAL 63 HG23 0.05 -0.02 -0.24 -0.04 0.95 0.69 1wi1A4 ASP 64 H 0.06 0.45 0.23 -0.55 8.40 8.59 1wi1A4 ASP 64 HA -0.22 -0.01 0.45 -0.75 4.63 4.11 1wi1A4 ASP 64 HB2 0.01 -0.07 0.12 -0.04 2.71 2.73 1wi1A4 ASP 64 HB3 0.03 0.14 -0.40 -0.04 2.70 2.43 1wi1A4 TYR 65 H -0.36 0.09 0.13 -0.55 8.29 7.61 1wi1A4 TYR 65 HA 0.14 0.03 0.50 -0.75 4.56 4.47 1wi1A4 TYR 65 HB2 0.04 0.02 0.11 -0.04 3.06 3.19 1wi1A4 TYR 65 HB3 0.06 0.01 0.11 -0.04 2.98 3.12 1wi1A4 TYR 65 HD2 0.01 -0.07 0.06 -0.04 7.15 7.11 1wi1A4 TYR 65 HE2 -0.04 -0.09 -0.50 -0.04 6.85 6.18 1wi1A4 THR 66 H 0.25 0.49 0.44 -0.55 8.28 8.91 1wi1A4 THR 66 HA 0.10 0.10 0.78 -0.75 4.39 4.61 1wi1A4 THR 66 HB 0.10 0.11 -0.10 -0.04 4.32 4.39 1wi1A4 THR 66 HG23 0.10 -0.03 -0.14 -0.04 1.22 1.12 1wi1A4 ASP 67 H 0.03 0.07 0.13 -0.55 8.40 8.08 1wi1A4 ASP 67 HA 0.03 0.09 0.44 -0.75 4.63 4.44 1wi1A4 ASP 67 HB2 -0.04 -0.05 0.06 -0.04 2.71 2.64 1wi1A4 ASP 67 HB3 -0.06 0.10 -0.02 -0.04 2.70 2.68 1wi1A4 PRO 68 HA -1.40 0.06 0.43 -0.51 4.44 3.02 1wi1A4 PRO 68 HB2 -0.40 0.07 0.06 -0.04 2.28 1.97 1wi1A4 PRO 68 HB3 0.00 0.09 0.12 -0.04 2.02 2.18 1wi1A4 PRO 68 HG2 -0.12 -0.00 0.13 -0.04 2.03 2.00 1wi1A4 PRO 68 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 1wi1A4 PRO 68 HD2 -0.05 0.03 0.19 -0.04 3.68 3.81 1wi1A4 PRO 68 HD3 0.05 0.13 0.21 -0.04 3.65 3.99 1wi1A4 GLN 69 H -0.73 0.15 0.19 -0.55 8.47 7.53 1wi1A4 GLN 69 HA -0.27 0.05 0.32 -0.75 4.36 3.71 1wi1A4 GLN 69 HB2 -0.40 -0.07 -0.00 -0.04 2.15 1.63 1wi1A4 GLN 69 HB3 -0.25 0.04 -0.01 -0.04 2.02 1.76 1wi1A4 GLN 69 HG2 -0.24 0.06 0.06 -0.04 2.40 2.23 1wi1A4 GLN 69 HG3 -0.17 -0.04 -0.03 -0.04 2.39 2.11 1wi1A4 GLN 69 HE21 -0.08 0.04 -0.04 -0.04 6.97 6.85 1wi1A4 GLN 69 HE22 -0.07 -0.08 -0.06 -0.04 7.69 7.44 1wi1A4 PRO 70 HA -0.18 0.07 0.44 -0.51 4.44 4.26 1wi1A4 PRO 70 HB2 -0.11 0.01 0.03 -0.04 2.28 2.16 1wi1A4 PRO 70 HB3 -0.11 0.04 0.11 -0.04 2.02 2.01 1wi1A4 PRO 70 HG2 -0.12 0.01 0.15 -0.04 2.03 2.02 1wi1A4 PRO 70 HG3 -0.10 0.02 0.09 -0.04 2.03 2.00 1wi1A4 PRO 70 HD2 -0.17 0.05 0.18 -0.04 3.68 3.70 1wi1A4 PRO 70 HD3 -0.16 0.17 0.17 -0.04 3.65 3.79 1wi1A4 GLY 71 H -0.18 0.24 0.07 -0.55 8.43 8.01 1wi1A4 GLY 71 HA2 -0.13 -0.03 0.32 -0.51 4.01 3.65 1wi1A4 GLY 71 HA3 -0.19 0.20 0.83 -0.51 4.01 4.33 1wi1A4 LEU 72 H -0.40 0.22 -0.33 -0.55 8.37 7.31 1wi1A4 LEU 72 HA -0.82 -0.05 0.41 -0.75 4.35 3.13 1wi1A4 LEU 72 HB2 -0.38 0.09 -0.02 -0.04 1.64 1.29 1wi1A4 LEU 72 HB3 -1.39 0.02 -0.14 -0.04 1.64 0.10 1wi1A4 LEU 72 HG -0.59 0.01 -0.14 -0.04 1.64 0.88 1wi1A4 LEU 72 HD13 -0.81 -0.00 -0.14 -0.04 0.93 -0.06 1wi1A4 LEU 72 HD23 -1.30 -0.01 -0.15 -0.04 0.89 -0.61 1wi1A4 GLU 73 H -0.10 0.00 0.16 -0.55 8.60 8.12 1wi1A4 GLU 73 HA 0.03 0.26 0.86 -0.75 4.29 4.68 1wi1A4 GLU 73 HB2 -0.05 0.08 -0.02 -0.04 2.09 2.06 1wi1A4 GLU 73 HB3 -0.05 -0.14 0.15 -0.04 1.99 1.90 1wi1A4 GLU 73 HG2 -0.04 -0.05 -0.04 -0.04 2.34 2.16 1wi1A4 GLU 73 HG3 -0.06 -0.01 -0.18 -0.04 2.34 2.04 1wi1A4 GLY 74 H -0.10 0.01 0.10 -0.55 8.43 7.89 1wi1A4 GLY 74 HA2 -0.74 -0.07 0.33 -0.51 4.01 3.02 1wi1A4 GLY 74 HA3 -1.90 -0.04 0.29 -0.51 4.01 1.85 1wi1A4 GLY 75 H -0.32 -0.05 0.13 -0.55 8.43 7.65 1wi1A4 GLY 75 HA2 -0.05 -0.09 0.46 -0.51 4.01 3.82 1wi1A4 GLY 75 HA3 -0.19 0.11 0.70 -0.51 4.01 4.11 1wi1A4 ARG 76 H -0.07 0.16 0.19 -0.55 8.46 8.18 1wi1A4 ARG 76 HA -0.14 0.23 0.70 -0.75 4.34 4.37 1wi1A4 ARG 76 HB2 -0.02 0.02 0.09 -0.04 1.90 1.94 1wi1A4 ARG 76 HB3 -0.02 -0.16 0.01 -0.04 1.80 1.59 1wi1A4 ARG 76 HG2 0.01 -0.11 -0.05 -0.04 1.67 1.49 1wi1A4 ARG 76 HG3 0.01 0.04 -0.15 -0.04 1.67 1.54 1wi1A4 ARG 76 HD2 0.02 0.09 0.04 -0.04 3.22 3.33 1wi1A4 ARG 76 HD3 0.01 -0.04 0.01 -0.04 3.22 3.17 1wi1A4 ALA 77 H -0.06 -0.04 -0.10 -0.55 8.40 7.66 1wi1A4 ALA 77 HA 0.04 0.09 0.42 -0.75 4.34 4.14 1wi1A4 ALA 77 HB3 0.12 -0.01 -0.04 -0.04 1.41 1.44 1wi1A4 PHE 78 H 0.27 0.15 0.15 -0.55 8.34 8.36 1wi1A4 PHE 78 HA 0.11 0.29 1.01 -0.75 4.62 5.28 1wi1A4 PHE 78 HB2 0.07 0.05 0.03 -0.04 3.15 3.26 1wi1A4 PHE 78 HB3 0.02 0.00 -0.09 -0.04 3.06 2.94 1wi1A4 PHE 78 HD2 -0.04 -0.05 -0.03 -0.04 7.28 7.11 1wi1A4 PHE 78 HE2 -0.15 -0.10 -0.11 -0.04 7.38 6.98 1wi1A4 PHE 78 HZ -0.12 0.20 -0.09 -0.04 7.32 7.27 1wi1A4 PHE 79 H -0.11 0.89 0.25 -0.55 8.34 8.82 1wi1A4 PHE 79 HA 0.10 0.17 0.89 -0.75 4.62 5.03 1wi1A4 PHE 79 HB2 -0.03 0.01 -0.18 -0.04 3.15 2.91 1wi1A4 PHE 79 HB3 0.01 -0.02 -0.21 -0.04 3.06 2.79 1wi1A4 PHE 79 HD2 -0.06 -0.05 -0.37 -0.04 7.28 6.75 1wi1A4 PHE 79 HE2 -0.32 -0.09 -0.27 -0.04 7.38 6.66 1wi1A4 PHE 79 HZ -0.40 0.05 -0.35 -0.04 7.32 6.57 1wi1A4 ASN 80 H 0.16 0.36 0.21 -0.55 8.53 8.71 1wi1A4 ASN 80 HA 0.20 0.13 1.11 -0.75 4.76 5.45 1wi1A4 ASN 80 HB2 0.09 0.17 0.10 -0.04 2.88 3.19 1wi1A4 ASN 80 HB3 0.04 -0.11 0.00 -0.04 2.79 2.68 1wi1A4 ASN 80 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 1wi1A4 ASN 80 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 1wi1A4 ALA 81 H 0.22 0.71 0.35 -0.55 8.40 9.14 1wi1A4 ALA 81 HA 0.19 0.45 0.74 -0.75 4.34 4.97 1wi1A4 ALA 81 HB3 0.29 -0.05 -0.20 -0.04 1.41 1.41 1wi1A4 VAL 82 H 0.19 0.33 0.24 -0.55 8.24 8.46 1wi1A4 VAL 82 HA 0.13 0.19 1.04 -0.75 4.13 4.74 1wi1A4 VAL 82 HB 0.09 -0.02 0.21 -0.04 2.12 2.36 1wi1A4 VAL 82 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1wi1A4 VAL 82 HG23 0.08 0.05 -0.06 -0.04 0.95 0.97 1wi1A4 LYS 83 H 0.04 0.50 0.31 -0.55 8.42 8.71 1wi1A4 LYS 83 HA -0.21 0.28 0.93 -0.75 4.32 4.57 1wi1A4 LYS 83 HB2 -1.07 -0.02 -0.16 -0.04 1.87 0.57 1wi1A4 LYS 83 HB3 -0.21 -0.12 0.13 -0.04 1.79 1.56 1wi1A4 LYS 83 HG2 -0.44 -0.01 -0.03 -0.04 1.46 0.94 1wi1A4 LYS 83 HG3 -0.26 -0.14 0.09 -0.04 1.46 1.11 1wi1A4 LYS 83 HD2 -0.51 0.25 -0.29 -0.04 1.69 1.09 1wi1A4 LYS 83 HD3 -1.63 -0.01 -0.12 -0.04 1.68 -0.12 1wi1A4 LYS 83 HE2 -0.16 0.00 0.01 -0.04 2.99 2.80 1wi1A4 LYS 83 HE3 -0.13 -0.09 -0.05 -0.04 2.99 2.68 1wi1A4 GLU 84 H -0.12 0.18 0.13 -0.55 8.60 8.25 1wi1A4 GLU 84 HA -0.02 0.09 0.37 -0.75 4.29 3.97 1wi1A4 GLU 84 HB2 -0.04 -0.10 0.11 -0.04 2.09 2.02 1wi1A4 GLU 84 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 1wi1A4 GLU 84 HG2 -0.07 -0.05 0.14 -0.04 2.34 2.31 1wi1A4 GLU 84 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 1wi1A4 GLY 85 H -0.04 -0.03 -0.21 -0.55 8.43 7.60 1wi1A4 GLY 85 HA2 0.00 0.27 0.82 -0.51 4.01 4.59 1wi1A4 GLY 85 HA3 -0.00 -0.02 0.30 -0.51 4.01 3.78 1wi1A4 ASP 86 H -0.03 0.11 -0.20 -0.55 8.40 7.73 1wi1A4 ASP 86 HA 0.07 0.22 0.94 -0.75 4.63 5.11 1wi1A4 ASP 86 HB2 -0.02 -0.09 -0.00 -0.04 2.71 2.56 1wi1A4 ASP 86 HB3 0.27 0.00 -0.06 -0.04 2.70 2.88 1wi1A4 THR 87 H 0.13 0.18 0.14 -0.55 8.28 8.19 1wi1A4 THR 87 HA 0.21 0.24 0.95 -0.75 4.39 5.04 1wi1A4 THR 87 HB 0.07 -0.02 0.08 -0.04 4.32 4.41 1wi1A4 THR 87 HG23 0.07 0.04 -0.05 -0.04 1.22 1.23 1wi1A4 VAL 88 H 0.22 0.39 0.22 -0.55 8.24 8.52 1wi1A4 VAL 88 HA 0.02 0.38 1.06 -0.75 4.13 4.84 1wi1A4 VAL 88 HB 0.06 -0.06 -0.02 -0.04 2.12 2.07 1wi1A4 VAL 88 HG13 -0.36 0.05 -0.16 -0.04 0.97 0.46 1wi1A4 VAL 88 HG23 0.12 -0.07 -0.30 -0.04 0.95 0.66 1wi1A4 ILE 89 H -0.16 0.37 0.28 -0.55 8.25 8.19 1wi1A4 ILE 89 HA -0.03 0.12 1.02 -0.75 4.18 4.53 1wi1A4 ILE 89 HB -0.05 -0.02 0.02 -0.04 1.89 1.79 1wi1A4 ILE 89 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 1wi1A4 ILE 89 HG13 -0.04 -0.09 -0.26 -0.04 1.21 0.78 1wi1A4 ILE 89 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.78 1wi1A4 ILE 89 HD13 -0.14 0.01 -0.08 -0.04 0.88 0.63 1wi1A4 PHE 90 H -0.18 0.36 0.22 -0.55 8.34 8.19 1wi1A4 PHE 90 HA -0.39 0.38 0.97 -0.75 4.62 4.83 1wi1A4 PHE 90 HB2 -1.58 0.14 0.03 -0.04 3.15 1.71 1wi1A4 PHE 90 HB3 -1.21 -0.07 -0.01 -0.04 3.06 1.72 1wi1A4 PHE 90 HD2 -0.65 0.04 -0.21 -0.04 7.28 6.42 1wi1A4 PHE 90 HE2 -0.67 -0.05 -0.20 -0.04 7.38 6.42 1wi1A4 PHE 90 HZ -0.19 -0.07 -0.16 -0.04 7.32 6.86 1wi1A4 ALA 91 H -0.23 0.44 0.29 -0.55 8.40 8.35 1wi1A4 ALA 91 HA 0.05 0.18 0.71 -0.75 4.34 4.52 1wi1A4 ALA 91 HB3 0.14 -0.00 -0.03 -0.04 1.41 1.48 1wi1A4 SER 92 H 0.22 0.27 0.13 -0.55 8.46 8.53 1wi1A4 SER 92 HA 0.19 0.28 0.95 -0.75 4.49 5.15 1wi1A4 SER 92 HB2 0.10 -0.09 0.16 -0.04 3.95 4.07 1wi1A4 SER 92 HB3 0.10 0.08 -0.14 -0.04 3.93 3.93 1wi1A4 ASP 93 H 0.14 0.15 0.20 -0.55 8.40 8.35 1wi1A4 ASP 93 HA 0.13 0.15 0.75 -0.75 4.63 4.91 1wi1A4 ASP 93 HB2 0.16 0.06 0.13 -0.04 2.71 3.02 1wi1A4 ASP 93 HB3 0.11 -0.02 0.10 -0.04 2.70 2.84 1wi1A4 ASP 94 H 0.09 0.05 0.16 -0.55 8.40 8.15 1wi1A4 ASP 94 HA 0.04 0.32 0.98 -0.75 4.63 5.21 1wi1A4 ASP 94 HB2 0.06 0.11 0.00 -0.04 2.71 2.84 1wi1A4 ASP 94 HB3 0.06 -0.15 0.06 -0.04 2.70 2.63 1wi1A4 GLU 95 H 0.03 0.26 0.16 -0.55 8.60 8.51 1wi1A4 GLU 95 HA 0.04 0.09 0.43 -0.75 4.29 4.10 1wi1A4 GLU 95 HB2 0.03 0.07 0.10 -0.04 2.09 2.24 1wi1A4 GLU 95 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 1wi1A4 GLU 95 HG2 0.02 0.02 -0.11 -0.04 2.34 2.22 1wi1A4 GLU 95 HG3 0.04 0.00 0.02 -0.04 2.34 2.36 1wi1A4 GLN 96 H 0.03 0.08 -0.07 -0.55 8.47 7.97 1wi1A4 GLN 96 HA 0.03 0.16 0.37 -0.75 4.36 4.15 1wi1A4 GLN 96 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 1wi1A4 GLN 96 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 1wi1A4 GLN 96 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 1wi1A4 GLN 96 HG3 0.02 0.04 -0.00 -0.04 2.39 2.41 1wi1A4 GLN 96 HE21 0.02 0.05 0.05 -0.04 6.97 7.04 1wi1A4 GLN 96 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1wi1A4 ASP 97 H 0.06 0.01 -0.37 -0.55 8.40 7.55 1wi1A4 ASP 97 HA 0.09 0.09 0.34 -0.75 4.63 4.40 1wi1A4 ASP 97 HB2 0.10 0.04 0.14 -0.04 2.71 2.95 1wi1A4 ASP 97 HB3 0.19 0.07 -0.04 -0.04 2.70 2.88 1wi1A4 ARG 98 H 0.01 0.29 -0.24 -0.55 8.46 7.96 1wi1A4 ARG 98 HA -0.46 0.01 0.23 -0.75 4.34 3.37 1wi1A4 ARG 98 HB2 -0.11 -0.08 0.02 -0.04 1.90 1.69 1wi1A4 ARG 98 HB3 0.01 0.26 0.12 -0.04 1.80 2.14 1wi1A4 ARG 98 HG2 0.00 0.04 -0.40 -0.04 1.67 1.27 1wi1A4 ARG 98 HG3 -0.69 -0.02 -0.17 -0.04 1.67 0.75 1wi1A4 ARG 98 HD2 0.31 0.09 -0.15 -0.04 3.22 3.43 1wi1A4 ARG 98 HD3 0.24 -0.15 -0.16 -0.04 3.22 3.12 1wi1A4 ILE 99 H 0.04 0.34 -0.36 -0.55 8.25 7.71 1wi1A4 ILE 99 HA 0.19 0.03 0.33 -0.75 4.18 3.98 1wi1A4 ILE 99 HB 0.04 0.16 0.15 -0.04 1.89 2.21 1wi1A4 ILE 99 HG12 0.07 0.01 0.02 -0.04 1.49 1.55 1wi1A4 ILE 99 HG13 0.10 0.02 0.06 -0.04 1.21 1.35 1wi1A4 ILE 99 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.85 1wi1A4 ILE 99 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 1wi1A4 LEU 100 H 0.00 0.39 -0.10 -0.55 8.37 8.12 1wi1A4 LEU 100 HA -0.05 0.03 0.36 -0.75 4.35 3.93 1wi1A4 LEU 100 HB2 -0.13 0.11 0.14 -0.04 1.64 1.73 1wi1A4 LEU 100 HB3 -0.07 -0.02 0.03 -0.04 1.64 1.54 1wi1A4 LEU 100 HG 0.01 0.12 0.08 -0.04 1.64 1.81 1wi1A4 LEU 100 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.90 1wi1A4 LEU 100 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1wi1A4 TRP 101 H -0.02 0.48 -0.25 -0.55 7.97 7.63 1wi1A4 TRP 101 HA -0.28 -0.00 0.40 -0.75 4.62 3.99 1wi1A4 TRP 101 HB2 -0.54 0.11 0.04 -0.04 3.23 2.80 1wi1A4 TRP 101 HB3 -0.36 -0.02 -0.13 -0.04 3.23 2.67 1wi1A4 TRP 101 HD1 -0.35 0.05 -0.22 -0.04 7.22 6.65 1wi1A4 TRP 101 HE1 -0.31 -0.02 -0.16 -0.04 10.20 9.67 1wi1A4 TRP 101 HE3 -0.22 -0.04 -0.08 -0.04 7.59 7.21 1wi1A4 TRP 101 HZ2 -0.07 0.04 -0.36 -0.04 7.44 7.02 1wi1A4 TRP 101 HZ3 -0.07 -0.04 -0.15 -0.04 7.13 6.83 1wi1A4 TRP 101 HH2 -0.01 0.04 -0.34 -0.04 7.19 6.84 1wi1A4 VAL 102 H -0.11 0.71 -0.08 -0.55 8.24 8.21 1wi1A4 VAL 102 HA -0.12 -0.03 0.24 -0.75 4.13 3.47 1wi1A4 VAL 102 HB -0.17 0.10 0.10 -0.04 2.12 2.11 1wi1A4 VAL 102 HG13 -0.46 -0.02 -0.16 -0.04 0.97 0.29 1wi1A4 VAL 102 HG23 -0.56 -0.03 -0.15 -0.04 0.95 0.18 1wi1A4 GLN 103 H -0.03 0.65 -0.24 -0.55 8.47 8.31 1wi1A4 GLN 103 HA 0.12 0.07 0.40 -0.75 4.36 4.19 1wi1A4 GLN 103 HB2 -0.02 0.11 0.13 -0.04 2.15 2.33 1wi1A4 GLN 103 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.95 1wi1A4 GLN 103 HG2 0.06 0.01 -0.00 -0.04 2.40 2.43 1wi1A4 GLN 103 HG3 0.04 0.16 -0.03 -0.04 2.39 2.53 1wi1A4 GLN 103 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.88 1wi1A4 GLN 103 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 1wi1A4 ALA 104 H -0.08 0.41 -0.18 -0.55 8.40 8.00 1wi1A4 ALA 104 HA -0.14 0.07 0.49 -0.75 4.34 4.01 1wi1A4 ALA 104 HB3 -0.20 0.01 0.08 -0.04 1.41 1.26 1wi1A4 MET 105 H -0.03 0.65 0.10 -0.55 8.47 8.64 1wi1A4 MET 105 HA -0.06 -0.05 0.29 -0.75 4.52 3.95 1wi1A4 MET 105 HB2 0.01 0.09 -0.06 -0.04 2.15 2.16 1wi1A4 MET 105 HB3 -0.00 -0.07 -0.04 -0.04 2.03 1.88 1wi1A4 MET 105 HG2 0.13 -0.08 -0.04 -0.04 2.63 2.60 1wi1A4 MET 105 HG3 0.19 0.15 0.08 -0.04 2.56 2.94 1wi1A4 MET 105 HE3 -0.51 -0.01 -0.17 -0.04 2.10 1.37 1wi1A4 TYR 106 H 0.07 0.30 -0.83 -0.55 8.29 7.27 1wi1A4 TYR 106 HA -0.02 -0.02 0.43 -0.75 4.56 4.20 1wi1A4 TYR 106 HB2 -0.04 0.01 0.14 -0.04 3.06 3.13 1wi1A4 TYR 106 HB3 -0.05 0.17 0.18 -0.04 2.98 3.24 1wi1A4 TYR 106 HD2 -0.00 -0.01 0.04 -0.04 7.15 7.14 1wi1A4 TYR 106 HE2 0.01 0.02 -0.17 -0.04 6.85 6.66 1wi1A4 ARG 107 H -0.23 0.43 -0.05 -0.55 8.46 8.07 1wi1A4 ARG 107 HA -0.60 0.06 0.50 -0.75 4.34 3.54 1wi1A4 ARG 107 HB2 -0.29 0.01 0.09 -0.04 1.90 1.68 1wi1A4 ARG 107 HB3 -0.25 -0.04 0.06 -0.04 1.80 1.53 1wi1A4 ARG 107 HG2 -0.45 -0.05 0.05 -0.04 1.67 1.18 1wi1A4 ARG 107 HG3 -0.22 0.35 0.24 -0.04 1.67 2.00 1wi1A4 ARG 107 HD2 -0.11 -0.03 0.02 -0.04 3.22 3.07 1wi1A4 ARG 107 HD3 -0.13 -0.04 0.02 -0.04 3.22 3.03 1wi1A4 ALA 108 H -0.29 0.52 -0.16 -0.55 8.40 7.92 1wi1A4 ALA 108 HA -0.48 -0.01 0.19 -0.75 4.34 3.29 1wi1A4 ALA 108 HB3 -0.36 -0.03 -0.05 -0.04 1.41 0.93 1wi1A4 THR 109 H -0.03 0.32 -0.33 -0.55 8.28 7.69 1wi1A4 THR 109 HA 0.11 0.20 0.69 -0.75 4.39 4.63 1wi1A4 THR 109 HB 0.12 -0.09 -0.06 -0.04 4.32 4.25 1wi1A4 THR 109 HG23 0.12 -0.19 0.13 -0.04 1.22 1.25 1wi1A4 GLY 110 H -0.05 0.39 0.06 -0.55 8.43 8.28 1wi1A4 GLY 110 HA2 -0.10 -0.00 0.36 -0.51 4.01 3.76 1wi1A4 GLY 110 HA3 0.00 0.11 0.72 -0.51 4.01 4.33 1wi1A4 GLN 111 H 0.10 0.08 0.03 -0.55 8.47 8.13 1wi1A4 GLN 111 HA 0.07 0.05 0.24 -0.75 4.36 3.96 1wi1A4 GLN 111 HB2 0.11 -0.15 0.12 -0.04 2.15 2.19 1wi1A4 GLN 111 HB3 0.14 0.05 0.11 -0.04 2.02 2.28 1wi1A4 GLN 111 HG2 0.43 0.01 -0.20 -0.04 2.40 2.60 1wi1A4 GLN 111 HG3 0.16 -0.11 -0.52 -0.04 2.39 1.88 1wi1A4 GLN 111 HE21 0.32 0.03 0.16 -0.04 6.97 7.43 1wi1A4 GLN 111 HE22 0.14 0.30 0.14 -0.04 7.69 8.23 1wi1A4 SER 112 H 0.00 0.02 0.14 -0.55 8.46 8.07 1wi1A4 SER 112 HA -0.01 0.26 0.80 -0.75 4.49 4.78 1wi1A4 SER 112 HB2 -0.40 -0.05 0.09 -0.04 3.95 3.55 1wi1A4 SER 112 HB3 -0.19 -0.01 0.06 -0.04 3.93 3.75 1wi1A4 HIS 113 H -0.05 -0.01 0.06 -0.55 8.41 7.87 1wi1A4 HIS 113 HA 0.01 0.11 0.67 -0.75 4.63 4.66 1wi1A4 HIS 113 HB2 0.02 -0.01 0.15 -0.04 3.26 3.38 1wi1A4 HIS 113 HB3 0.01 0.07 0.00 -0.04 3.20 3.23 1wi1A4 HIS 113 HD2 0.03 -0.00 0.04 -0.04 6.97 6.99 1wi1A4 HIS 113 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.69 1wi1A4 LYS 114 H -0.00 0.19 0.10 -0.55 8.42 8.16 1wi1A4 LYS 114 HA -0.65 0.11 0.33 -0.75 4.32 3.36 1wi1A4 LYS 114 HB2 -0.13 0.03 0.05 -0.04 1.87 1.78 1wi1A4 LYS 114 HB3 -0.11 -0.07 0.03 -0.04 1.79 1.60 1wi1A4 LYS 114 HG2 -0.34 0.17 -0.17 -0.04 1.46 1.08 1wi1A4 LYS 114 HG3 -1.32 0.01 0.01 -0.04 1.46 0.12 1wi1A4 LYS 114 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 1wi1A4 LYS 114 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 1wi1A4 LYS 114 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1wi1A4 LYS 114 HE3 -0.05 0.09 -0.04 -0.04 2.99 2.95 1wi1A4 PRO 115 HA 0.03 0.02 0.47 -0.51 4.44 4.45 1wi1A4 PRO 115 HB2 -0.15 -0.05 -0.07 -0.04 2.28 1.97 1wi1A4 PRO 115 HB3 -0.17 0.05 0.19 -0.04 2.02 2.05 1wi1A4 PRO 115 HG2 -0.20 -0.03 0.02 -0.04 2.03 1.78 1wi1A4 PRO 115 HG3 -0.17 0.14 0.05 -0.04 2.03 2.01 1wi1A4 PRO 115 HD2 -1.29 0.04 0.18 -0.04 3.68 2.57 1wi1A4 PRO 115 HD3 -0.46 0.24 0.22 -0.04 3.65 3.62 1wi1A4 VAL 116 H 0.20 0.12 0.19 -0.55 8.24 8.19 1wi1A4 VAL 116 HA 0.04 0.22 0.84 -0.75 4.13 4.47 1wi1A4 VAL 116 HB 0.01 0.04 -0.01 -0.04 2.12 2.12 1wi1A4 VAL 116 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 1wi1A4 VAL 116 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.75 1wi1A4 PRO 117 HA -0.74 0.03 0.45 -0.51 4.44 3.67 1wi1A4 PRO 117 HB2 -0.12 0.08 0.06 -0.04 2.28 2.25 1wi1A4 PRO 117 HB3 -0.08 -0.03 0.09 -0.04 2.02 1.96 1wi1A4 PRO 117 HG2 -0.07 0.02 0.14 -0.04 2.03 2.08 1wi1A4 PRO 117 HG3 -0.03 0.01 0.09 -0.04 2.03 2.06 1wi1A4 PRO 117 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1wi1A4 PRO 117 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 1wi1A4 PRO 118 HA -0.14 0.09 0.36 -0.51 4.44 4.24 1wi1A4 PRO 118 HB2 -0.09 -0.04 0.01 -0.04 2.28 2.12 1wi1A4 PRO 118 HB3 -0.13 0.07 0.08 -0.04 2.02 1.99 1wi1A4 PRO 118 HG2 -0.19 -0.04 -0.03 -0.04 2.03 1.73 1wi1A4 PRO 118 HG3 -0.21 0.03 0.06 -0.04 2.03 1.86 1wi1A4 PRO 118 HD2 -0.89 -0.01 0.21 -0.04 3.68 2.96 1wi1A4 PRO 118 HD3 -1.55 0.36 0.33 -0.04 3.65 2.75 1wi1A4 THR 119 H -0.06 0.19 0.07 -0.55 8.28 7.93 1wi1A4 THR 119 HA -0.04 0.04 0.55 -0.75 4.39 4.19 1wi1A4 THR 119 HB -0.04 0.12 0.02 -0.04 4.32 4.37 1wi1A4 THR 119 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.98 1wi1A4 GLN 120 H -0.02 0.21 0.11 -0.55 8.47 8.23 1wi1A4 GLN 120 HA -0.01 0.18 0.92 -0.75 4.36 4.70 1wi1A4 GLN 120 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.08 1wi1A4 GLN 120 HB3 0.00 0.04 -0.11 -0.04 2.02 1.91 1wi1A4 GLN 120 HG2 0.00 -0.07 -0.02 -0.04 2.40 2.28 1wi1A4 GLN 120 HG3 0.01 0.04 -0.26 -0.04 2.39 2.14 1wi1A4 GLN 120 HE21 0.02 -0.01 -0.11 -0.04 6.97 6.82 1wi1A4 GLN 120 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 1wi1A4 SER 121 H -0.00 0.11 0.09 -0.55 8.46 8.11 1wi1A4 SER 121 HA -0.00 0.15 0.54 -0.75 4.49 4.42 1wi1A4 SER 121 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 1wi1A4 SER 121 HB3 -0.00 -0.13 0.11 -0.04 3.93 3.87 1wi1A4 GLY 122 H 0.00 -0.00 -0.08 -0.55 8.43 7.80 1wi1A4 GLY 122 HA2 0.01 0.13 0.39 -0.51 4.01 4.03 1wi1A4 GLY 122 HA3 0.00 0.06 0.37 -0.51 4.01 3.94 1wi1A4 PRO 123 HA 0.01 0.16 0.45 -0.51 4.44 4.55 1wi1A4 PRO 123 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 1wi1A4 PRO 123 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1wi1A4 PRO 123 HG2 0.00 -0.12 0.13 -0.04 2.03 2.00 1wi1A4 PRO 123 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 1wi1A4 PRO 123 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 1wi1A4 PRO 123 HD3 0.00 0.19 0.15 -0.04 3.65 3.95 1wi1A4 SER 124 H 0.00 0.08 -0.02 -0.55 8.46 7.97 1wi1A4 SER 124 HA -0.00 -0.01 0.27 -0.75 4.49 3.99 1wi1A4 SER 124 HB2 0.00 0.33 -0.26 -0.04 3.95 3.98 1wi1A4 SER 124 HB3 -0.00 0.02 0.25 -0.04 3.93 4.15 1wi1A4 SER 125 H -0.00 0.03 -0.26 -0.55 8.46 7.68 1wi1A4 SER 125 HA -0.00 0.21 0.88 -0.75 4.49 4.83 1wi1A4 SER 125 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.88 1wi1A4 SER 125 HB3 -0.00 0.00 0.06 -0.04 3.93 3.94 1wi1A4 GLY 126 H -0.00 0.23 -0.15 -0.55 8.43 7.97 1wi1A4 GLY 126 HA2 -0.00 0.23 0.55 -0.51 4.01 4.28 1wi1A4 GLY 126 HA3 -0.00 0.03 0.10 -0.51 4.01 3.63