============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 4 0.900 0.570 8.600 3.532 -99.200 -91.000 TYR 20 0.840 18.392 3.791 9.303 -99.200 -91.000 PHE 31 1.000 6.184 2.219 18.658 -99.200 -91.000 TRP 32 1.040 14.108 2.951 21.580 -99.200 -91.000 TRP6 32 1.020 15.828 4.278 22.500 -99.200 -91.000 TRP 35 1.040 10.378 6.531 29.937 -99.200 -91.000 TRP6 35 1.020 8.790 4.988 30.752 -99.200 -91.000 TRP 49 1.040 19.248 -8.264 17.998 -99.200 -91.000 TRP6 49 1.020 17.098 -8.626 18.900 -99.200 -91.000 PHE 55 1.000 17.156 -9.267 13.502 -99.200 -91.000 PHE 68 1.000 2.624 9.957 24.192 -99.200 -91.000 HIS 70 0.900 7.765 10.279 33.642 -99.200 -91.000 PHE 77 1.000 15.799 9.747 22.411 -99.200 -91.000 TRP 80 1.040 20.612 9.953 27.489 -99.200 -91.000 TRP6 80 1.020 19.312 8.343 26.357 -99.200 -91.000 TYR 81 0.840 20.574 7.329 19.570 -99.200 -91.000 TYR 86 0.840 24.409 1.514 21.936 -99.200 -91.000 TYR 108 0.840 6.351 2.946 25.327 -99.200 -91.000 TRP 111 1.040 10.395 -5.673 19.783 -99.200 -91.000 TRP6 111 1.020 12.092 -5.405 18.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzrA4 MET 1 HA 0.02 0.11 0.16 -0.75 4.52 4.05 2jzrA4 MET 1 HB2 0.02 0.08 0.22 -0.04 2.15 2.42 2jzrA4 MET 1 HB3 0.02 -0.09 0.09 -0.04 2.03 2.01 2jzrA4 MET 1 HG2 0.02 -0.05 0.00 -0.04 2.63 2.56 2jzrA4 MET 1 HG3 0.02 -0.01 -0.13 -0.04 2.56 2.40 2jzrA4 MET 1 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2jzrA4 VAL 2 H 0.03 0.16 -0.04 -0.55 8.24 7.84 2jzrA4 VAL 2 HA 0.03 0.24 0.78 -0.75 4.13 4.43 2jzrA4 VAL 2 HB 0.06 -0.08 0.10 -0.04 2.12 2.16 2jzrA4 VAL 2 HG13 0.03 0.03 -0.12 -0.04 0.97 0.87 2jzrA4 VAL 2 HG23 0.06 -0.01 0.06 -0.04 0.95 1.02 2jzrA4 PRO 3 HA -0.12 0.04 0.44 -0.51 4.44 4.28 2jzrA4 PRO 3 HB2 -0.05 -0.19 0.16 -0.04 2.28 2.16 2jzrA4 PRO 3 HB3 -0.04 0.16 0.11 -0.04 2.02 2.21 2jzrA4 PRO 3 HG2 0.00 -0.03 0.04 -0.04 2.03 2.01 2jzrA4 PRO 3 HG3 0.01 0.16 0.09 -0.04 2.03 2.24 2jzrA4 PRO 3 HD2 0.02 0.21 -0.06 -0.04 3.68 3.81 2jzrA4 PRO 3 HD3 0.01 0.19 -0.19 -0.04 3.65 3.62 2jzrA4 HIS 4 H -0.04 0.47 0.33 -0.55 8.41 8.62 2jzrA4 HIS 4 HA 0.01 0.11 0.27 -0.75 4.63 4.27 2jzrA4 HIS 4 HB2 0.01 0.02 -0.04 -0.04 3.26 3.21 2jzrA4 HIS 4 HB3 0.01 0.09 0.10 -0.04 3.20 3.36 2jzrA4 HIS 4 HD2 0.01 0.19 0.16 -0.04 6.97 7.29 2jzrA4 HIS 4 HE1 0.01 0.02 0.00 -0.04 7.75 7.73 2jzrA4 THR 5 H -0.83 0.12 -0.16 -0.55 8.28 6.87 2jzrA4 THR 5 HA 0.03 0.07 0.30 -0.75 4.39 4.03 2jzrA4 THR 5 HB -0.07 0.04 -0.14 -0.04 4.32 4.12 2jzrA4 THR 5 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 2jzrA4 LEU 6 H -0.09 0.16 -0.48 -0.55 8.37 7.41 2jzrA4 LEU 6 HA -0.00 0.01 0.36 -0.75 4.35 3.96 2jzrA4 LEU 6 HB2 -0.02 -0.06 0.06 -0.04 1.64 1.58 2jzrA4 LEU 6 HB3 -0.00 0.22 0.05 -0.04 1.64 1.86 2jzrA4 LEU 6 HG 0.02 -0.01 -0.16 -0.04 1.64 1.46 2jzrA4 LEU 6 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2jzrA4 LEU 6 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2jzrA4 SER 7 H 0.01 0.42 -0.26 -0.55 8.46 8.08 2jzrA4 SER 7 HA 0.03 0.05 0.64 -0.75 4.49 4.45 2jzrA4 SER 7 HB2 0.04 0.05 0.06 -0.04 3.95 4.05 2jzrA4 SER 7 HB3 0.03 -0.06 0.14 -0.04 3.93 4.00 2jzrA4 THR 8 H 0.02 0.22 -0.69 -0.55 8.28 7.28 2jzrA4 THR 8 HA 0.03 0.16 0.90 -0.75 4.39 4.72 2jzrA4 THR 8 HB 0.04 0.03 0.06 -0.04 4.32 4.41 2jzrA4 THR 8 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.16 2jzrA4 LEU 9 H 0.02 0.18 0.00 -0.55 8.37 8.03 2jzrA4 LEU 9 HA 0.01 0.01 0.44 -0.75 4.35 4.06 2jzrA4 LEU 9 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 2jzrA4 LEU 9 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 2jzrA4 LEU 9 HG -0.01 -0.01 0.01 -0.04 1.64 1.58 2jzrA4 LEU 9 HD13 -0.02 -0.06 0.10 -0.04 0.93 0.91 2jzrA4 LEU 9 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2jzrA4 LYS 10 H 0.00 0.18 0.28 -0.55 8.42 8.33 2jzrA4 LYS 10 HA 0.03 0.17 0.99 -0.75 4.32 4.76 2jzrA4 LYS 10 HB2 0.01 -0.07 0.09 -0.04 1.87 1.86 2jzrA4 LYS 10 HB3 0.03 0.02 0.07 -0.04 1.79 1.86 2jzrA4 LYS 10 HG2 0.02 0.07 -0.14 -0.04 1.46 1.36 2jzrA4 LYS 10 HG3 0.01 0.05 -0.15 -0.04 1.46 1.33 2jzrA4 LYS 10 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2jzrA4 LYS 10 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 2jzrA4 LYS 10 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2jzrA4 LYS 10 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2jzrA4 THR 11 H 0.06 0.54 0.31 -0.55 8.28 8.64 2jzrA4 THR 11 HA 0.03 0.23 1.16 -0.75 4.39 5.06 2jzrA4 THR 11 HB 0.10 -0.08 0.21 -0.04 4.32 4.50 2jzrA4 THR 11 HG23 0.18 -0.01 -0.25 -0.04 1.22 1.10 2jzrA4 ALA 12 H 0.03 0.53 0.35 -0.55 8.40 8.76 2jzrA4 ALA 12 HA 0.08 0.05 0.55 -0.75 4.34 4.26 2jzrA4 ALA 12 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 2jzrA4 ASP 13 H 0.10 0.03 -0.28 -0.55 8.40 7.70 2jzrA4 ASP 13 HA 0.12 0.20 0.61 -0.75 4.63 4.80 2jzrA4 ASP 13 HB2 0.16 -0.01 0.04 -0.04 2.71 2.86 2jzrA4 ASP 13 HB3 0.13 -0.00 -0.05 -0.04 2.70 2.74 2jzrA4 ASN 14 H 0.07 0.17 -0.64 -0.55 8.53 7.59 2jzrA4 ASN 14 HA 0.05 0.02 0.27 -0.75 4.76 4.33 2jzrA4 ASN 14 HB2 0.05 -0.03 -0.26 -0.04 2.88 2.59 2jzrA4 ASN 14 HB3 0.04 0.18 0.24 -0.04 2.79 3.22 2jzrA4 ASN 14 HD21 0.03 0.05 0.12 -0.04 7.03 7.19 2jzrA4 ASN 14 HD22 0.02 -0.04 0.05 -0.04 7.74 7.74 2jzrA4 ARG 15 H 0.07 -0.02 -0.12 -0.55 8.46 7.84 2jzrA4 ARG 15 HA 0.02 0.24 0.77 -0.75 4.34 4.63 2jzrA4 ARG 15 HB2 -0.01 0.08 0.02 -0.04 1.90 1.94 2jzrA4 ARG 15 HB3 0.03 0.13 -0.28 -0.04 1.80 1.64 2jzrA4 ARG 15 HG2 0.13 -0.14 -0.21 -0.04 1.67 1.41 2jzrA4 ARG 15 HG3 0.12 -0.07 -0.38 -0.04 1.67 1.30 2jzrA4 ARG 15 HD2 -0.19 0.02 -0.17 -0.04 3.22 2.83 2jzrA4 ARG 15 HD3 -0.09 0.05 -0.10 -0.04 3.22 3.04 2jzrA4 PRO 16 HA 0.03 0.22 0.56 -0.51 4.44 4.74 2jzrA4 PRO 16 HB2 0.01 -0.07 0.03 -0.04 2.28 2.21 2jzrA4 PRO 16 HB3 0.01 0.13 0.10 -0.04 2.02 2.22 2jzrA4 PRO 16 HG2 -0.03 -0.02 0.14 -0.04 2.03 2.08 2jzrA4 PRO 16 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 2jzrA4 PRO 16 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 2jzrA4 PRO 16 HD3 0.01 0.18 0.18 -0.04 3.65 3.97 2jzrA4 ALA 17 H 0.06 0.46 0.09 -0.55 8.40 8.46 2jzrA4 ALA 17 HA 0.30 0.06 0.28 -0.75 4.34 4.22 2jzrA4 ALA 17 HB3 0.09 0.03 -0.08 -0.04 1.41 1.40 2jzrA4 SER 18 H 0.03 0.08 -0.56 -0.55 8.46 7.47 2jzrA4 SER 18 HA 0.04 0.10 0.26 -0.75 4.49 4.14 2jzrA4 SER 18 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 2jzrA4 SER 18 HB3 0.00 0.00 -0.04 -0.04 3.93 3.86 2jzrA4 VAL 19 H -0.05 0.35 -0.41 -0.55 8.24 7.59 2jzrA4 VAL 19 HA -0.06 0.09 0.44 -0.75 4.13 3.84 2jzrA4 VAL 19 HB -0.19 -0.01 0.08 -0.04 2.12 1.96 2jzrA4 VAL 19 HG13 -0.08 -0.03 0.03 -0.04 0.97 0.85 2jzrA4 VAL 19 HG23 -0.48 -0.04 -0.10 -0.04 0.95 0.30 2jzrA4 TYR 20 H 0.03 0.35 -0.51 -0.55 8.29 7.61 2jzrA4 TYR 20 HA 0.02 0.13 0.62 -0.75 4.56 4.58 2jzrA4 TYR 20 HB2 0.01 0.12 0.09 -0.04 3.06 3.24 2jzrA4 TYR 20 HB3 0.02 -0.01 0.13 -0.04 2.98 3.08 2jzrA4 TYR 20 HD2 0.02 0.01 -0.01 -0.04 7.15 7.13 2jzrA4 TYR 20 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 2jzrA4 LEU 21 H 0.06 0.27 -0.65 -0.55 8.37 7.51 2jzrA4 LEU 21 HA 0.08 0.15 0.84 -0.75 4.35 4.67 2jzrA4 LEU 21 HB2 0.05 0.10 -0.01 -0.04 1.64 1.74 2jzrA4 LEU 21 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 2jzrA4 LEU 21 HG 0.07 -0.01 -0.04 -0.04 1.64 1.62 2jzrA4 LEU 21 HD13 0.10 0.06 -0.40 -0.04 0.93 0.64 2jzrA4 LEU 21 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 2jzrA4 LYS 22 H 0.05 0.26 0.11 -0.55 8.42 8.28 2jzrA4 LYS 22 HA 0.03 0.12 0.67 -0.75 4.32 4.38 2jzrA4 LYS 22 HB2 0.05 0.04 -0.21 -0.04 1.87 1.70 2jzrA4 LYS 22 HB3 0.04 -0.17 -0.03 -0.04 1.79 1.59 2jzrA4 LYS 22 HG2 0.03 -0.06 0.00 -0.04 1.46 1.38 2jzrA4 LYS 22 HG3 0.03 0.20 0.08 -0.04 1.46 1.73 2jzrA4 LYS 22 HD2 0.04 0.05 -0.10 -0.04 1.69 1.65 2jzrA4 LYS 22 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 2jzrA4 LYS 22 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2jzrA4 LYS 22 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2jzrA4 LYS 23 H 0.02 0.17 0.07 -0.55 8.42 8.13 2jzrA4 LYS 23 HA 0.03 0.22 0.53 -0.75 4.32 4.34 2jzrA4 LYS 23 HB2 0.02 0.05 0.18 -0.04 1.87 2.08 2jzrA4 LYS 23 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 2jzrA4 LYS 23 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 2jzrA4 LYS 23 HG3 0.02 -0.00 0.12 -0.04 1.46 1.56 2jzrA4 LYS 23 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 2jzrA4 LYS 23 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 2jzrA4 LYS 23 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2jzrA4 LYS 23 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2jzrA4 ASP 24 H 0.03 0.66 0.05 -0.55 8.40 8.59 2jzrA4 ASP 24 HA 0.02 0.03 0.41 -0.75 4.63 4.34 2jzrA4 ASP 24 HB2 0.02 -0.02 -0.03 -0.04 2.71 2.64 2jzrA4 ASP 24 HB3 0.02 0.14 0.09 -0.04 2.70 2.90 2jzrA4 LYS 25 H 0.03 0.13 0.13 -0.55 8.42 8.16 2jzrA4 LYS 25 HA 0.03 0.22 0.98 -0.75 4.32 4.79 2jzrA4 LYS 25 HB2 0.05 -0.06 -0.03 -0.04 1.87 1.79 2jzrA4 LYS 25 HB3 0.05 0.19 -0.09 -0.04 1.79 1.89 2jzrA4 LYS 25 HG2 0.03 -0.02 -0.28 -0.04 1.46 1.15 2jzrA4 LYS 25 HG3 0.04 -0.09 -0.08 -0.04 1.46 1.29 2jzrA4 LYS 25 HD2 0.05 0.06 -0.14 -0.04 1.69 1.61 2jzrA4 LYS 25 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 2jzrA4 LYS 25 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 2jzrA4 LYS 25 HE3 0.03 -0.12 -0.06 -0.04 2.99 2.80 2jzrA4 PRO 26 HA 0.05 0.21 0.43 -0.51 4.44 4.62 2jzrA4 PRO 26 HB2 0.07 0.05 -0.06 -0.04 2.28 2.30 2jzrA4 PRO 26 HB3 0.05 -0.13 0.08 -0.04 2.02 1.97 2jzrA4 PRO 26 HG2 0.06 0.03 0.18 -0.04 2.03 2.26 2jzrA4 PRO 26 HG3 0.04 0.07 0.12 -0.04 2.03 2.21 2jzrA4 PRO 26 HD2 0.04 0.26 0.31 -0.04 3.68 4.25 2jzrA4 PRO 26 HD3 0.03 0.08 0.28 -0.04 3.65 4.00 2jzrA4 THR 27 H 0.07 0.59 0.36 -0.55 8.28 8.76 2jzrA4 THR 27 HA 0.09 0.28 0.94 -0.75 4.39 4.95 2jzrA4 THR 27 HB 0.07 -0.07 0.02 -0.04 4.32 4.31 2jzrA4 THR 27 HG23 0.07 0.01 -0.10 -0.04 1.22 1.16 2jzrA4 LEU 28 H 0.12 0.29 0.13 -0.55 8.37 8.36 2jzrA4 LEU 28 HA 0.22 0.15 1.00 -0.75 4.35 4.97 2jzrA4 LEU 28 HB2 0.23 0.25 0.24 -0.04 1.64 2.32 2jzrA4 LEU 28 HB3 0.53 -0.10 -0.02 -0.04 1.64 2.02 2jzrA4 LEU 28 HG 0.22 0.02 -0.09 -0.04 1.64 1.76 2jzrA4 LEU 28 HD13 0.19 0.03 -0.23 -0.04 0.93 0.88 2jzrA4 LEU 28 HD23 0.31 -0.04 -0.13 -0.04 0.89 0.98 2jzrA4 ILE 29 H 0.21 0.70 0.25 -0.55 8.25 8.87 2jzrA4 ILE 29 HA -0.07 0.39 1.01 -0.75 4.18 4.76 2jzrA4 ILE 29 HB 0.12 -0.00 0.09 -0.04 1.89 2.06 2jzrA4 ILE 29 HG12 0.00 0.05 -0.27 -0.04 1.49 1.24 2jzrA4 ILE 29 HG13 0.08 0.03 -0.29 -0.04 1.21 0.99 2jzrA4 ILE 29 HG23 -0.27 -0.03 -0.25 -0.04 0.93 0.35 2jzrA4 ILE 29 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.72 2jzrA4 LYS 30 H -0.35 0.48 0.40 -0.55 8.42 8.40 2jzrA4 LYS 30 HA -0.45 0.24 1.15 -0.75 4.32 4.51 2jzrA4 LYS 30 HB2 -1.83 0.13 0.16 -0.04 1.87 0.29 2jzrA4 LYS 30 HB3 -2.67 -0.02 0.03 -0.04 1.79 -0.92 2jzrA4 LYS 30 HG2 -0.56 0.06 0.12 -0.04 1.46 1.04 2jzrA4 LYS 30 HG3 -0.40 -0.12 -0.13 -0.04 1.46 0.77 2jzrA4 LYS 30 HD2 -0.82 0.04 -0.08 -0.04 1.69 0.79 2jzrA4 LYS 30 HD3 -0.54 -0.04 -0.09 -0.04 1.68 0.97 2jzrA4 LYS 30 HE2 -0.84 0.06 -0.03 -0.04 2.99 2.14 2jzrA4 LYS 30 HE3 -0.21 -0.00 -0.07 -0.04 2.99 2.66 2jzrA4 PHE 31 H 0.19 0.42 0.15 -0.55 8.34 8.55 2jzrA4 PHE 31 HA -0.02 0.26 0.94 -0.75 4.62 5.04 2jzrA4 PHE 31 HB2 0.20 0.01 0.09 -0.04 3.15 3.42 2jzrA4 PHE 31 HB3 0.25 0.01 -0.03 -0.04 3.06 3.25 2jzrA4 PHE 31 HD2 0.06 0.01 -0.17 -0.04 7.28 7.13 2jzrA4 PHE 31 HE2 0.04 -0.09 -0.20 -0.04 7.38 7.08 2jzrA4 PHE 31 HZ 0.02 -0.01 -0.29 -0.04 7.32 7.00 2jzrA4 TRP 32 H -0.20 0.45 0.32 -0.55 7.97 7.99 2jzrA4 TRP 32 HA -0.20 0.15 0.82 -0.75 4.62 4.63 2jzrA4 TRP 32 HB2 -0.15 -0.15 0.08 -0.04 3.23 2.97 2jzrA4 TRP 32 HB3 -0.19 0.10 -0.16 -0.04 3.23 2.95 2jzrA4 TRP 32 HD1 -0.26 0.14 0.01 -0.04 7.22 7.06 2jzrA4 TRP 32 HE1 -0.16 -0.06 -0.17 -0.04 10.20 9.77 2jzrA4 TRP 32 HE3 0.04 0.04 -0.25 -0.04 7.59 7.38 2jzrA4 TRP 32 HZ2 0.04 0.01 -0.17 -0.04 7.44 7.28 2jzrA4 TRP 32 HZ3 0.54 0.01 -0.17 -0.04 7.13 7.47 2jzrA4 TRP 32 HH2 0.42 0.04 -0.10 -0.04 7.19 7.51 2jzrA4 ALA 33 H 0.10 0.24 0.16 -0.55 8.40 8.35 2jzrA4 ALA 33 HA -0.62 0.09 0.58 -0.75 4.34 3.64 2jzrA4 ALA 33 HB3 -0.98 -0.00 -0.12 -0.04 1.41 0.27 2jzrA4 SER 34 H -0.14 0.15 0.17 -0.55 8.46 8.10 2jzrA4 SER 34 HA 0.33 0.18 0.57 -0.75 4.49 4.82 2jzrA4 SER 34 HB2 -0.38 0.00 0.07 -0.04 3.95 3.60 2jzrA4 SER 34 HB3 -1.23 0.11 0.13 -0.04 3.93 2.90 2jzrA4 TRP 35 H -0.23 -0.02 -0.31 -0.55 7.97 6.86 2jzrA4 TRP 35 HA -0.01 0.24 0.73 -0.75 4.62 4.83 2jzrA4 TRP 35 HB2 -0.03 0.05 0.17 -0.04 3.23 3.38 2jzrA4 TRP 35 HB3 -0.04 0.06 0.04 -0.04 3.23 3.25 2jzrA4 TRP 35 HD1 -0.13 -0.13 -0.10 -0.04 7.22 6.81 2jzrA4 TRP 35 HE1 -0.19 -0.01 -0.09 -0.04 10.20 9.87 2jzrA4 TRP 35 HE3 -0.04 0.01 0.04 -0.04 7.59 7.56 2jzrA4 TRP 35 HZ2 0.05 0.03 -0.09 -0.04 7.44 7.40 2jzrA4 TRP 35 HZ3 -0.02 0.03 -0.01 -0.04 7.13 7.09 2jzrA4 TRP 35 HH2 0.10 0.07 -0.03 -0.04 7.19 7.28 2jzrA4 CYS 36 H -0.16 0.23 -0.57 -0.55 8.50 7.46 2jzrA4 CYS 36 HA -0.16 0.33 0.94 -0.75 4.58 4.94 2jzrA4 CYS 36 HB2 -0.82 0.10 -0.14 -0.04 2.97 2.06 2jzrA4 CYS 36 HB3 -0.29 -0.01 0.12 -0.04 2.97 2.75 2jzrA4 PRO 37 HA 0.05 0.13 0.47 -0.51 4.44 4.57 2jzrA4 PRO 37 HB2 0.03 0.08 -0.01 -0.04 2.28 2.33 2jzrA4 PRO 37 HB3 0.05 0.09 0.09 -0.04 2.02 2.21 2jzrA4 PRO 37 HG2 0.02 -0.02 0.14 -0.04 2.03 2.14 2jzrA4 PRO 37 HG3 0.05 0.13 0.09 -0.04 2.03 2.25 2jzrA4 PRO 37 HD2 -0.01 0.14 0.26 -0.04 3.68 4.02 2jzrA4 PRO 37 HD3 0.05 0.28 0.12 -0.04 3.65 4.06 2jzrA4 LEU 38 H 0.00 0.22 -0.01 -0.55 8.37 8.03 2jzrA4 LEU 38 HA 0.01 0.14 0.43 -0.75 4.35 4.17 2jzrA4 LEU 38 HB2 0.02 0.04 0.00 -0.04 1.64 1.66 2jzrA4 LEU 38 HB3 0.03 0.06 0.12 -0.04 1.64 1.81 2jzrA4 LEU 38 HG 0.02 -0.07 0.08 -0.04 1.64 1.63 2jzrA4 LEU 38 HD13 0.03 0.03 0.04 -0.04 0.93 0.98 2jzrA4 LEU 38 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2jzrA4 CYS 39 H -0.01 -0.01 -0.90 -0.55 8.50 7.04 2jzrA4 CYS 39 HA -0.03 0.27 0.86 -0.75 4.58 4.92 2jzrA4 CYS 39 HB2 0.06 0.09 0.17 -0.04 2.97 3.24 2jzrA4 CYS 39 HB3 0.14 -0.00 0.07 -0.04 2.97 3.14 2jzrA4 LEU 40 H 0.08 0.74 0.24 -0.55 8.37 8.88 2jzrA4 LEU 40 HA 0.20 0.02 0.41 -0.75 4.35 4.23 2jzrA4 LEU 40 HB2 0.25 0.04 0.23 -0.04 1.64 2.13 2jzrA4 LEU 40 HB3 0.15 -0.02 0.16 -0.04 1.64 1.88 2jzrA4 LEU 40 HG 0.49 0.07 0.07 -0.04 1.64 2.23 2jzrA4 LEU 40 HD13 0.19 -0.00 -0.13 -0.04 0.93 0.94 2jzrA4 LEU 40 HD23 0.55 -0.02 0.08 -0.04 0.89 1.46 2jzrA4 SER 41 H 0.03 0.33 -0.16 -0.55 8.46 8.10 2jzrA4 SER 41 HA 0.00 0.10 0.52 -0.75 4.49 4.36 2jzrA4 SER 41 HB2 -0.00 0.11 0.03 -0.04 3.95 4.05 2jzrA4 SER 41 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2jzrA4 GLU 42 H -0.09 0.14 -0.74 -0.55 8.60 7.37 2jzrA4 GLU 42 HA -0.17 0.05 0.52 -0.75 4.29 3.93 2jzrA4 GLU 42 HB2 -0.10 0.10 0.07 -0.04 2.09 2.12 2jzrA4 GLU 42 HB3 -0.22 -0.06 0.02 -0.04 1.99 1.69 2jzrA4 GLU 42 HG2 -0.08 -0.08 0.00 -0.04 2.34 2.13 2jzrA4 GLU 42 HG3 -0.03 0.25 0.11 -0.04 2.34 2.63 2jzrA4 LEU 43 H -0.26 0.33 -0.49 -0.55 8.37 7.40 2jzrA4 LEU 43 HA -0.65 0.01 0.31 -0.75 4.35 3.27 2jzrA4 LEU 43 HB2 -0.30 0.11 0.15 -0.04 1.64 1.56 2jzrA4 LEU 43 HB3 -0.66 -0.02 -0.03 -0.04 1.64 0.88 2jzrA4 LEU 43 HG -0.31 0.09 0.17 -0.04 1.64 1.55 2jzrA4 LEU 43 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2jzrA4 LEU 43 HD23 -1.76 -0.03 -0.09 -0.04 0.89 -1.03 2jzrA4 GLY 44 H -0.39 0.24 -0.20 -0.55 8.43 7.54 2jzrA4 GLY 44 HA2 -0.85 0.08 0.31 -0.51 4.01 3.04 2jzrA4 GLY 44 HA3 -0.22 0.08 0.26 -0.51 4.01 3.62 2jzrA4 GLN 45 H -0.30 0.17 -0.34 -0.55 8.47 7.46 2jzrA4 GLN 45 HA -0.20 0.01 0.37 -0.75 4.36 3.79 2jzrA4 GLN 45 HB2 -0.19 -0.02 0.11 -0.04 2.15 2.00 2jzrA4 GLN 45 HB3 -0.44 0.21 0.16 -0.04 2.02 1.90 2jzrA4 GLN 45 HG2 -1.26 0.05 -0.18 -0.04 2.40 0.97 2jzrA4 GLN 45 HG3 -0.21 -0.06 -0.02 -0.04 2.39 2.06 2jzrA4 GLN 45 HE21 0.05 0.02 0.03 -0.04 6.97 7.03 2jzrA4 GLN 45 HE22 0.11 -0.04 0.02 -0.04 7.69 7.74 2jzrA4 THR 46 H -0.62 0.58 -0.09 -0.55 8.28 7.60 2jzrA4 THR 46 HA -0.95 -0.02 0.43 -0.75 4.39 3.09 2jzrA4 THR 46 HB -0.48 0.07 0.00 -0.04 4.32 3.88 2jzrA4 THR 46 HG23 -0.15 -0.02 -0.04 -0.04 1.22 0.97 2jzrA4 GLU 47 H -0.47 0.70 -0.18 -0.55 8.60 8.10 2jzrA4 GLU 47 HA -0.21 0.02 0.30 -0.75 4.29 3.65 2jzrA4 GLU 47 HB2 -0.59 -0.05 -0.01 -0.04 2.09 1.40 2jzrA4 GLU 47 HB3 -0.35 0.24 0.14 -0.04 1.99 1.97 2jzrA4 GLU 47 HG2 0.06 0.03 -0.04 -0.04 2.34 2.34 2jzrA4 GLU 47 HG3 -0.04 0.02 -0.27 -0.04 2.34 2.01 2jzrA4 LYS 48 H -0.13 0.39 -0.42 -0.55 8.42 7.71 2jzrA4 LYS 48 HA 0.06 0.10 0.55 -0.75 4.32 4.28 2jzrA4 LYS 48 HB2 0.21 0.08 0.07 -0.04 1.87 2.18 2jzrA4 LYS 48 HB3 0.13 -0.08 0.05 -0.04 1.79 1.85 2jzrA4 LYS 48 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2jzrA4 LYS 48 HG3 -0.01 0.06 0.04 -0.04 1.46 1.52 2jzrA4 LYS 48 HD2 0.07 -0.05 -0.01 -0.04 1.69 1.66 2jzrA4 LYS 48 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 2jzrA4 LYS 48 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 2jzrA4 LYS 48 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 2jzrA4 TRP 49 H 0.17 0.32 -0.11 -0.55 7.97 7.81 2jzrA4 TRP 49 HA 0.17 -0.06 0.46 -0.75 4.62 4.44 2jzrA4 TRP 49 HB2 -0.21 0.17 0.25 -0.04 3.23 3.40 2jzrA4 TRP 49 HB3 -0.88 -0.00 0.01 -0.04 3.23 2.31 2jzrA4 TRP 49 HD1 0.08 -0.08 -0.03 -0.04 7.22 7.15 2jzrA4 TRP 49 HE1 0.06 -0.09 -0.03 -0.04 10.20 10.11 2jzrA4 TRP 49 HE3 -0.03 0.06 -0.08 -0.04 7.59 7.50 2jzrA4 TRP 49 HZ2 0.04 -0.19 -0.10 -0.04 7.44 7.15 2jzrA4 TRP 49 HZ3 -0.31 0.00 -0.18 -0.04 7.13 6.60 2jzrA4 TRP 49 HH2 -0.04 0.09 -0.45 -0.04 7.19 6.75 2jzrA4 ALA 50 H 0.03 0.54 -0.08 -0.55 8.40 8.34 2jzrA4 ALA 50 HA -0.06 0.06 0.44 -0.75 4.34 4.03 2jzrA4 ALA 50 HB3 -0.05 0.04 0.16 -0.04 1.41 1.52 2jzrA4 GLN 51 H 0.10 0.11 -1.03 -0.55 8.47 7.11 2jzrA4 GLN 51 HA 0.08 0.19 0.83 -0.75 4.36 4.70 2jzrA4 GLN 51 HB2 0.07 0.05 0.08 -0.04 2.15 2.31 2jzrA4 GLN 51 HB3 0.06 -0.12 0.11 -0.04 2.02 2.03 2jzrA4 GLN 51 HG2 0.05 0.05 -0.29 -0.04 2.40 2.17 2jzrA4 GLN 51 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.38 2jzrA4 GLN 51 HE21 0.07 0.17 -0.02 -0.04 6.97 7.15 2jzrA4 GLN 51 HE22 0.06 -0.08 0.01 -0.04 7.69 7.65 2jzrA4 ASP 52 H 0.19 0.33 -0.10 -0.55 8.40 8.27 2jzrA4 ASP 52 HA 0.11 -0.03 0.52 -0.75 4.63 4.48 2jzrA4 ASP 52 HB2 0.35 0.14 0.28 -0.04 2.71 3.43 2jzrA4 ASP 52 HB3 0.32 -0.20 0.14 -0.04 2.70 2.92 2jzrA4 ALA 53 H 0.05 0.13 0.23 -0.55 8.40 8.27 2jzrA4 ALA 53 HA 0.05 0.18 0.38 -0.75 4.34 4.20 2jzrA4 ALA 53 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2jzrA4 LYS 54 H -0.02 0.03 -0.19 -0.55 8.42 7.69 2jzrA4 LYS 54 HA -0.07 0.13 0.45 -0.75 4.32 4.07 2jzrA4 LYS 54 HB2 -0.29 0.02 -0.04 -0.04 1.87 1.52 2jzrA4 LYS 54 HB3 -0.19 0.04 0.04 -0.04 1.79 1.63 2jzrA4 LYS 54 HG2 -0.07 0.01 0.00 -0.04 1.46 1.36 2jzrA4 LYS 54 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.33 2jzrA4 LYS 54 HD2 -0.15 -0.02 -0.01 -0.04 1.69 1.46 2jzrA4 LYS 54 HD3 -0.14 0.03 -0.01 -0.04 1.68 1.52 2jzrA4 LYS 54 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 2jzrA4 LYS 54 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 2jzrA4 PHE 55 H 0.07 0.08 -0.37 -0.55 8.34 7.56 2jzrA4 PHE 55 HA -0.05 0.05 0.38 -0.75 4.62 4.24 2jzrA4 PHE 55 HB2 -0.00 0.06 0.15 -0.04 3.15 3.32 2jzrA4 PHE 55 HB3 0.04 0.12 0.02 -0.04 3.06 3.20 2jzrA4 PHE 55 HD2 -0.07 0.08 0.06 -0.04 7.28 7.30 2jzrA4 PHE 55 HE2 -0.77 -0.04 -0.08 -0.04 7.38 6.45 2jzrA4 PHE 55 HZ -0.80 -0.06 -0.09 -0.04 7.32 6.33 2jzrA4 SER 56 H 0.08 0.16 -0.89 -0.55 8.46 7.27 2jzrA4 SER 56 HA 0.09 0.09 0.27 -0.75 4.49 4.19 2jzrA4 SER 56 HB2 0.05 0.03 0.10 -0.04 3.95 4.10 2jzrA4 SER 56 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 2jzrA4 SER 57 H 0.04 0.25 -0.72 -0.55 8.46 7.49 2jzrA4 SER 57 HA 0.03 0.09 0.58 -0.75 4.49 4.43 2jzrA4 SER 57 HB2 -0.03 0.12 0.06 -0.04 3.95 4.07 2jzrA4 SER 57 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.01 2jzrA4 ALA 58 H 0.11 0.44 -0.67 -0.55 8.40 7.73 2jzrA4 ALA 58 HA 0.08 -0.01 0.44 -0.75 4.34 4.10 2jzrA4 ALA 58 HB3 0.12 0.01 -0.07 -0.04 1.41 1.43 2jzrA4 ASN 59 H 0.09 0.24 0.09 -0.55 8.53 8.40 2jzrA4 ASN 59 HA 0.10 0.06 0.46 -0.75 4.76 4.62 2jzrA4 ASN 59 HB2 0.09 -0.18 0.16 -0.04 2.88 2.90 2jzrA4 ASN 59 HB3 0.10 0.35 0.19 -0.04 2.79 3.38 2jzrA4 ASN 59 HD21 0.09 0.07 -0.09 -0.04 7.03 7.05 2jzrA4 ASN 59 HD22 0.07 -0.06 -0.16 -0.04 7.74 7.55 2jzrA4 LEU 60 H 0.05 0.24 0.26 -0.55 8.37 8.38 2jzrA4 LEU 60 HA 0.10 0.08 1.06 -0.75 4.35 4.83 2jzrA4 LEU 60 HB2 -0.18 0.16 -0.09 -0.04 1.64 1.49 2jzrA4 LEU 60 HB3 -0.14 -0.05 0.08 -0.04 1.64 1.49 2jzrA4 LEU 60 HG 0.22 -0.01 -0.01 -0.04 1.64 1.80 2jzrA4 LEU 60 HD13 -0.71 -0.02 -0.12 -0.04 0.93 0.04 2jzrA4 LEU 60 HD23 0.20 0.00 -0.18 -0.04 0.89 0.87 2jzrA4 ILE 61 H 0.04 0.77 0.41 -0.55 8.25 8.92 2jzrA4 ILE 61 HA -0.15 0.13 0.85 -0.75 4.18 4.26 2jzrA4 ILE 61 HB -0.14 -0.11 0.11 -0.04 1.89 1.70 2jzrA4 ILE 61 HG12 0.00 0.13 -0.01 -0.04 1.49 1.58 2jzrA4 ILE 61 HG13 -0.07 -0.05 -0.25 -0.04 1.21 0.79 2jzrA4 ILE 61 HG23 -0.04 0.00 -0.22 -0.04 0.93 0.63 2jzrA4 ILE 61 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.69 2jzrA4 THR 62 H -0.14 0.66 0.33 -0.55 8.28 8.58 2jzrA4 THR 62 HA -0.23 0.03 1.14 -0.75 4.39 4.57 2jzrA4 THR 62 HB 0.05 0.00 0.20 -0.04 4.32 4.52 2jzrA4 THR 62 HG23 -0.37 0.03 -0.13 -0.04 1.22 0.72 2jzrA4 VAL 63 H 0.01 0.54 0.38 -0.55 8.24 8.62 2jzrA4 VAL 63 HA -0.18 -0.02 0.84 -0.75 4.13 4.02 2jzrA4 VAL 63 HB -0.42 0.08 -0.19 -0.04 2.12 1.55 2jzrA4 VAL 63 HG13 -1.56 0.02 -0.25 -0.04 0.97 -0.87 2jzrA4 VAL 63 HG23 -0.30 -0.01 -0.11 -0.04 0.95 0.49 2jzrA4 ALA 64 H -0.28 0.67 0.17 -0.55 8.40 8.41 2jzrA4 ALA 64 HA -0.74 0.27 1.00 -0.75 4.34 4.11 2jzrA4 ALA 64 HB3 -1.01 -0.01 -0.09 -0.04 1.41 0.25 2jzrA4 SER 65 H -0.46 0.22 0.12 -0.55 8.46 7.80 2jzrA4 SER 65 HA -0.14 0.24 1.10 -0.75 4.49 4.93 2jzrA4 SER 65 HB2 0.14 0.00 0.22 -0.04 3.95 4.27 2jzrA4 SER 65 HB3 0.15 -0.05 0.14 -0.04 3.93 4.14 2jzrA4 PRO 66 HA -0.24 0.15 0.42 -0.51 4.44 4.27 2jzrA4 PRO 66 HB2 -0.09 -0.03 -0.10 -0.04 2.28 2.02 2jzrA4 PRO 66 HB3 -0.25 -0.03 -0.09 -0.04 2.02 1.61 2jzrA4 PRO 66 HG2 -0.10 0.01 -0.03 -0.04 2.03 1.87 2jzrA4 PRO 66 HG3 -0.15 0.03 -0.04 -0.04 2.03 1.84 2jzrA4 PRO 66 HD2 -0.17 0.16 0.03 -0.04 3.68 3.66 2jzrA4 PRO 66 HD3 -0.39 0.12 -0.27 -0.04 3.65 3.07 2jzrA4 GLY 67 H -0.08 0.53 0.13 -0.55 8.43 8.47 2jzrA4 GLY 67 HA2 -0.05 0.08 0.26 -0.51 4.01 3.79 2jzrA4 GLY 67 HA3 -0.02 0.04 0.64 -0.51 4.01 4.16 2jzrA4 PHE 68 H 0.04 0.26 -0.05 -0.55 8.34 8.05 2jzrA4 PHE 68 HA -0.06 0.24 0.86 -0.75 4.62 4.92 2jzrA4 PHE 68 HB2 -0.04 -0.11 -0.34 -0.04 3.15 2.61 2jzrA4 PHE 68 HB3 -0.04 0.00 -0.06 -0.04 3.06 2.93 2jzrA4 PHE 68 HD2 0.02 -0.03 -0.01 -0.04 7.28 7.22 2jzrA4 PHE 68 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 2jzrA4 PHE 68 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 2jzrA4 LEU 69 H -0.57 0.22 0.07 -0.55 8.37 7.54 2jzrA4 LEU 69 HA -0.41 0.08 0.39 -0.75 4.35 3.66 2jzrA4 LEU 69 HB2 -0.20 0.06 -0.33 -0.04 1.64 1.13 2jzrA4 LEU 69 HB3 -0.09 0.01 0.14 -0.04 1.64 1.66 2jzrA4 LEU 69 HG 0.16 0.06 -0.06 -0.04 1.64 1.76 2jzrA4 LEU 69 HD13 -0.06 0.04 0.01 -0.04 0.93 0.88 2jzrA4 LEU 69 HD23 -1.29 -0.02 -0.03 -0.04 0.89 -0.49 2jzrA4 HIS 70 H -0.18 0.25 0.45 -0.55 8.41 8.39 2jzrA4 HIS 70 HA -0.38 0.15 0.45 -0.75 4.63 4.09 2jzrA4 HIS 70 HB2 -1.35 -0.03 -0.22 -0.04 3.26 1.63 2jzrA4 HIS 70 HB3 -1.59 -0.07 0.12 -0.04 3.20 1.61 2jzrA4 HIS 70 HD2 -0.39 0.09 -0.00 -0.04 6.97 6.63 2jzrA4 HIS 70 HE1 -0.18 -0.02 0.02 -0.04 7.75 7.52 2jzrA4 GLU 71 H -0.10 0.53 0.26 -0.55 8.60 8.75 2jzrA4 GLU 71 HA 0.14 0.01 0.75 -0.75 4.29 4.43 2jzrA4 GLU 71 HB2 -0.04 0.35 0.39 -0.04 2.09 2.75 2jzrA4 GLU 71 HB3 -0.20 -0.05 0.07 -0.04 1.99 1.78 2jzrA4 GLU 71 HG2 0.22 -0.05 0.12 -0.04 2.34 2.58 2jzrA4 GLU 71 HG3 -0.27 0.05 0.14 -0.04 2.34 2.22 2jzrA4 LYS 72 H -0.07 0.02 0.18 -0.55 8.42 8.00 2jzrA4 LYS 72 HA -0.07 0.15 0.34 -0.75 4.32 3.99 2jzrA4 LYS 72 HB2 0.06 -0.10 0.04 -0.04 1.87 1.84 2jzrA4 LYS 72 HB3 -0.01 0.00 0.12 -0.04 1.79 1.86 2jzrA4 LYS 72 HG2 -0.16 0.10 0.04 -0.04 1.46 1.40 2jzrA4 LYS 72 HG3 -0.17 -0.05 0.13 -0.04 1.46 1.33 2jzrA4 LYS 72 HD2 -0.81 -0.01 0.03 -0.04 1.69 0.85 2jzrA4 LYS 72 HD3 -0.13 -0.10 -0.03 -0.04 1.68 1.38 2jzrA4 LYS 72 HE2 -0.53 0.03 -0.05 -0.04 2.99 2.39 2jzrA4 LYS 72 HE3 -0.22 0.01 -0.04 -0.04 2.99 2.70 2jzrA4 LYS 73 H -0.02 0.13 0.17 -0.55 8.42 8.15 2jzrA4 LYS 73 HA -0.03 0.14 0.58 -0.75 4.32 4.25 2jzrA4 LYS 73 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 2jzrA4 LYS 73 HB3 -0.03 0.07 0.11 -0.04 1.79 1.90 2jzrA4 LYS 73 HG2 0.01 -0.20 0.13 -0.04 1.46 1.36 2jzrA4 LYS 73 HG3 0.01 0.12 -0.00 -0.04 1.46 1.54 2jzrA4 LYS 73 HD2 -0.01 0.05 0.03 -0.04 1.69 1.72 2jzrA4 LYS 73 HD3 -0.03 0.06 0.04 -0.04 1.68 1.72 2jzrA4 LYS 73 HE2 -0.04 0.00 0.07 -0.04 2.99 2.98 2jzrA4 LYS 73 HE3 -0.02 -0.11 0.10 -0.04 2.99 2.92 2jzrA4 ASP 74 H -0.01 0.20 0.08 -0.55 8.40 8.13 2jzrA4 ASP 74 HA 0.04 -0.04 0.35 -0.75 4.63 4.23 2jzrA4 ASP 74 HB2 0.02 0.07 0.01 -0.04 2.71 2.77 2jzrA4 ASP 74 HB3 -0.00 0.04 0.11 -0.04 2.70 2.80 2jzrA4 GLY 75 H 0.10 0.11 0.12 -0.55 8.43 8.22 2jzrA4 GLY 75 HA2 0.08 0.08 0.41 -0.51 4.01 4.07 2jzrA4 GLY 75 HA3 0.06 0.25 0.65 -0.51 4.01 4.45 2jzrA4 ASP 76 H 0.08 0.52 -0.56 -0.55 8.40 7.90 2jzrA4 ASP 76 HA 0.10 0.14 0.51 -0.75 4.63 4.63 2jzrA4 ASP 76 HB2 0.06 0.11 0.10 -0.04 2.71 2.94 2jzrA4 ASP 76 HB3 0.07 -0.05 -0.00 -0.04 2.70 2.68 2jzrA4 PHE 77 H 0.22 0.43 -0.07 -0.55 8.34 8.38 2jzrA4 PHE 77 HA 0.19 0.08 0.33 -0.75 4.62 4.47 2jzrA4 PHE 77 HB2 -0.05 -0.01 -0.04 -0.04 3.15 3.01 2jzrA4 PHE 77 HB3 0.02 -0.04 -0.07 -0.04 3.06 2.93 2jzrA4 PHE 77 HD2 -0.09 -0.04 -0.13 -0.04 7.28 6.98 2jzrA4 PHE 77 HE2 -0.18 0.01 -0.12 -0.04 7.38 7.05 2jzrA4 PHE 77 HZ -0.45 0.06 -0.14 -0.04 7.32 6.75 2jzrA4 GLN 78 H 0.27 -0.00 -0.46 -0.55 8.47 7.73 2jzrA4 GLN 78 HA 0.11 0.08 0.36 -0.75 4.36 4.16 2jzrA4 GLN 78 HB2 0.15 -0.11 0.08 -0.04 2.15 2.22 2jzrA4 GLN 78 HB3 0.12 0.15 -0.03 -0.04 2.02 2.21 2jzrA4 GLN 78 HG2 0.12 0.35 0.15 -0.04 2.40 2.98 2jzrA4 GLN 78 HG3 0.19 -0.09 0.08 -0.04 2.39 2.53 2jzrA4 GLN 78 HE21 0.08 0.12 0.11 -0.04 6.97 7.25 2jzrA4 GLN 78 HE22 0.07 -0.02 0.03 -0.04 7.69 7.72 2jzrA4 LYS 79 H 0.14 0.29 -0.23 -0.55 8.42 8.06 2jzrA4 LYS 79 HA 0.06 0.09 0.46 -0.75 4.32 4.18 2jzrA4 LYS 79 HB2 0.12 0.04 0.19 -0.04 1.87 2.17 2jzrA4 LYS 79 HB3 0.06 -0.01 0.05 -0.04 1.79 1.85 2jzrA4 LYS 79 HG2 0.05 -0.02 0.05 -0.04 1.46 1.51 2jzrA4 LYS 79 HG3 0.08 0.05 0.16 -0.04 1.46 1.71 2jzrA4 LYS 79 HD2 0.08 -0.06 -0.01 -0.04 1.69 1.66 2jzrA4 LYS 79 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 2jzrA4 LYS 79 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 2jzrA4 LYS 79 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 2jzrA4 TRP 80 H 0.28 0.67 -0.04 -0.55 7.97 8.33 2jzrA4 TRP 80 HA -0.02 0.08 0.42 -0.75 4.62 4.34 2jzrA4 TRP 80 HB2 0.01 -0.02 0.06 -0.04 3.23 3.24 2jzrA4 TRP 80 HB3 -0.02 -0.01 0.11 -0.04 3.23 3.27 2jzrA4 TRP 80 HD1 0.02 0.01 0.01 -0.04 7.22 7.22 2jzrA4 TRP 80 HE1 0.05 0.03 -0.01 -0.04 10.20 10.23 2jzrA4 TRP 80 HE3 -0.39 0.19 -0.00 -0.04 7.59 7.35 2jzrA4 TRP 80 HZ2 0.14 0.05 0.03 -0.04 7.44 7.62 2jzrA4 TRP 80 HZ3 0.06 -0.04 -0.05 -0.04 7.13 7.05 2jzrA4 TRP 80 HH2 0.44 -0.02 -0.01 -0.04 7.19 7.56 2jzrA4 TYR 81 H 0.17 0.56 -0.24 -0.55 8.29 8.23 2jzrA4 TYR 81 HA -1.02 0.05 0.45 -0.75 4.56 3.29 2jzrA4 TYR 81 HB2 -0.39 -0.12 0.05 -0.04 3.06 2.56 2jzrA4 TYR 81 HB3 -0.37 0.15 0.14 -0.04 2.98 2.85 2jzrA4 TYR 81 HD2 0.05 0.05 -0.10 -0.04 7.15 7.11 2jzrA4 TYR 81 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 2jzrA4 ALA 82 H -0.09 0.30 -0.48 -0.55 8.40 7.59 2jzrA4 ALA 82 HA -0.33 0.03 0.41 -0.75 4.34 3.69 2jzrA4 ALA 82 HB3 -0.05 0.03 0.14 -0.04 1.41 1.49 2jzrA4 GLY 83 H -0.42 0.28 -0.83 -0.55 8.43 6.91 2jzrA4 GLY 83 HA2 -0.26 0.15 0.84 -0.51 4.01 4.23 2jzrA4 GLY 83 HA3 -0.27 0.04 0.32 -0.51 4.01 3.59 2jzrA4 LEU 84 H -0.59 0.32 -0.36 -0.55 8.37 7.20 2jzrA4 LEU 84 HA -0.52 0.20 0.80 -0.75 4.35 4.08 2jzrA4 LEU 84 HB2 -0.57 0.09 0.06 -0.04 1.64 1.18 2jzrA4 LEU 84 HB3 -0.39 -0.04 0.13 -0.04 1.64 1.30 2jzrA4 LEU 84 HG -0.94 0.05 -0.02 -0.04 1.64 0.70 2jzrA4 LEU 84 HD13 -0.47 -0.03 0.04 -0.04 0.93 0.43 2jzrA4 LEU 84 HD23 -0.55 0.01 -0.01 -0.04 0.89 0.30 2jzrA4 ASN 85 H -0.48 0.12 -0.26 -0.55 8.53 7.37 2jzrA4 ASN 85 HA -0.32 0.03 0.25 -0.75 4.76 3.97 2jzrA4 ASN 85 HB2 -0.44 -0.01 -0.46 -0.04 2.88 1.93 2jzrA4 ASN 85 HB3 -0.51 0.06 0.25 -0.04 2.79 2.54 2jzrA4 ASN 85 HD21 -0.16 0.01 0.10 -0.04 7.03 6.93 2jzrA4 ASN 85 HD22 -0.11 -0.02 0.03 -0.04 7.74 7.60 2jzrA4 TYR 86 H -0.47 0.05 -0.33 -0.55 8.29 6.99 2jzrA4 TYR 86 HA -0.14 0.22 0.81 -0.75 4.56 4.70 2jzrA4 TYR 86 HB2 -0.34 -0.00 0.05 -0.04 3.06 2.73 2jzrA4 TYR 86 HB3 -0.15 -0.02 0.03 -0.04 2.98 2.80 2jzrA4 TYR 86 HD2 -0.22 0.02 -0.07 -0.04 7.15 6.83 2jzrA4 TYR 86 HE2 -0.17 -0.05 0.01 -0.04 6.85 6.60 2jzrA4 PRO 87 HA -0.01 0.10 0.41 -0.51 4.44 4.43 2jzrA4 PRO 87 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2jzrA4 PRO 87 HB3 -0.04 0.03 0.08 -0.04 2.02 2.04 2jzrA4 PRO 87 HG2 -0.00 0.07 -0.05 -0.04 2.03 2.01 2jzrA4 PRO 87 HG3 -0.05 0.05 -0.02 -0.04 2.03 1.97 2jzrA4 PRO 87 HD2 -0.02 0.25 -0.12 -0.04 3.68 3.75 2jzrA4 PRO 87 HD3 -0.13 0.01 -0.29 -0.04 3.65 3.20 2jzrA4 LYS 88 H 0.05 0.08 -0.45 -0.55 8.42 7.54 2jzrA4 LYS 88 HA 0.09 0.21 0.75 -0.75 4.32 4.63 2jzrA4 LYS 88 HB2 0.06 0.06 0.12 -0.04 1.87 2.07 2jzrA4 LYS 88 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.71 2jzrA4 LYS 88 HG2 0.04 -0.09 -0.07 -0.04 1.46 1.29 2jzrA4 LYS 88 HG3 0.02 0.10 -0.15 -0.04 1.46 1.39 2jzrA4 LYS 88 HD2 0.03 0.06 -0.04 -0.04 1.69 1.70 2jzrA4 LYS 88 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 2jzrA4 LYS 88 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2jzrA4 LYS 88 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.94 2jzrA4 LEU 89 H 0.11 0.28 -0.49 -0.55 8.37 7.72 2jzrA4 LEU 89 HA -0.08 0.23 0.69 -0.75 4.35 4.44 2jzrA4 LEU 89 HB2 0.14 0.15 0.10 -0.04 1.64 1.99 2jzrA4 LEU 89 HB3 0.21 -0.10 -0.04 -0.04 1.64 1.68 2jzrA4 LEU 89 HG -0.26 -0.02 -0.06 -0.04 1.64 1.26 2jzrA4 LEU 89 HD13 -0.36 -0.02 -0.11 -0.04 0.93 0.40 2jzrA4 LEU 89 HD23 -0.28 0.02 -0.14 -0.04 0.89 0.45 2jzrA4 PRO 90 HA -0.43 0.00 0.40 -0.51 4.44 3.90 2jzrA4 PRO 90 HB2 -0.42 -0.09 0.20 -0.04 2.28 1.93 2jzrA4 PRO 90 HB3 -1.25 0.10 0.14 -0.04 2.02 0.97 2jzrA4 PRO 90 HG2 -0.22 -0.17 0.29 -0.04 2.03 1.88 2jzrA4 PRO 90 HG3 -0.27 0.31 0.29 -0.04 2.03 2.33 2jzrA4 PRO 90 HD2 -0.17 0.01 0.24 -0.04 3.68 3.71 2jzrA4 PRO 90 HD3 -0.19 0.46 0.28 -0.04 3.65 4.16 2jzrA4 VAL 91 H -0.07 0.17 0.22 -0.55 8.24 8.02 2jzrA4 VAL 91 HA 0.05 0.17 0.71 -0.75 4.13 4.31 2jzrA4 VAL 91 HB -0.08 -0.11 0.10 -0.04 2.12 2.00 2jzrA4 VAL 91 HG13 0.31 -0.02 -0.29 -0.04 0.97 0.93 2jzrA4 VAL 91 HG23 0.10 0.07 -0.37 -0.04 0.95 0.71 2jzrA4 VAL 92 H -0.06 0.72 0.13 -0.55 8.24 8.48 2jzrA4 VAL 92 HA -0.02 0.15 0.81 -0.75 4.13 4.32 2jzrA4 VAL 92 HB -0.14 -0.08 0.26 -0.04 2.12 2.13 2jzrA4 VAL 92 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.88 2jzrA4 VAL 92 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.85 2jzrA4 THR 93 H -0.03 0.47 0.43 -0.55 8.28 8.60 2jzrA4 THR 93 HA -0.15 0.01 0.53 -0.75 4.39 4.03 2jzrA4 THR 93 HB -0.06 -0.10 0.00 -0.04 4.32 4.13 2jzrA4 THR 93 HG23 0.02 -0.01 -0.23 -0.04 1.22 0.97 2jzrA4 ASP 94 H -0.16 0.21 0.23 -0.55 8.40 8.13 2jzrA4 ASP 94 HA -0.06 0.20 0.87 -0.75 4.63 4.88 2jzrA4 ASP 94 HB2 -0.09 0.38 0.08 -0.04 2.71 3.04 2jzrA4 ASP 94 HB3 -0.05 -0.28 0.28 -0.04 2.70 2.60 2jzrA4 ASN 95 H -0.06 0.23 0.01 -0.55 8.53 8.17 2jzrA4 ASN 95 HA -0.06 0.14 0.48 -0.75 4.76 4.56 2jzrA4 ASN 95 HB2 -0.04 0.01 0.19 -0.04 2.88 3.00 2jzrA4 ASN 95 HB3 -0.04 0.08 0.11 -0.04 2.79 2.90 2jzrA4 ASN 95 HD21 -0.02 0.05 0.04 -0.04 7.03 7.06 2jzrA4 ASN 95 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 2jzrA4 GLY 96 H -0.07 0.33 0.32 -0.55 8.43 8.46 2jzrA4 GLY 96 HA2 -0.13 0.07 0.16 -0.51 4.01 3.61 2jzrA4 GLY 96 HA3 -0.17 0.19 0.70 -0.51 4.01 4.23 2jzrA4 GLY 97 H -0.13 0.63 -0.01 -0.55 8.43 8.38 2jzrA4 GLY 97 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 2jzrA4 GLY 97 HA3 -0.33 0.08 0.33 -0.51 4.01 3.59 2jzrA4 THR 98 H -0.09 0.06 -0.19 -0.55 8.28 7.51 2jzrA4 THR 98 HA -0.11 0.22 0.37 -0.75 4.39 4.12 2jzrA4 THR 98 HB -0.02 0.03 -0.08 -0.04 4.32 4.20 2jzrA4 THR 98 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 2jzrA4 ILE 99 H 0.04 0.05 -0.06 -0.55 8.25 7.72 2jzrA4 ILE 99 HA 0.07 0.18 0.40 -0.75 4.18 4.08 2jzrA4 ILE 99 HB 0.23 -0.05 -0.02 -0.04 1.89 2.01 2jzrA4 ILE 99 HG12 0.04 0.06 -0.07 -0.04 1.49 1.47 2jzrA4 ILE 99 HG13 0.02 -0.12 0.01 -0.04 1.21 1.09 2jzrA4 ILE 99 HG23 0.24 0.03 -0.18 -0.04 0.93 0.98 2jzrA4 ILE 99 HD13 -0.01 0.04 -0.07 -0.04 0.88 0.80 2jzrA4 ALA 100 H 0.29 0.02 -0.23 -0.55 8.40 7.93 2jzrA4 ALA 100 HA -0.28 0.11 0.25 -0.75 4.34 3.68 2jzrA4 ALA 100 HB3 0.32 0.07 -0.03 -0.04 1.41 1.73 2jzrA4 GLN 101 H 0.02 0.30 -0.45 -0.55 8.47 7.79 2jzrA4 GLN 101 HA 0.06 0.01 0.33 -0.75 4.36 4.00 2jzrA4 GLN 101 HB2 -0.15 0.22 0.16 -0.04 2.15 2.34 2jzrA4 GLN 101 HB3 -0.06 0.07 0.04 -0.04 2.02 2.02 2jzrA4 GLN 101 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 2jzrA4 GLN 101 HG3 0.04 -0.04 0.03 -0.04 2.39 2.38 2jzrA4 GLN 101 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2jzrA4 GLN 101 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.57 2jzrA4 SER 102 H 0.00 0.26 -0.44 -0.55 8.46 7.74 2jzrA4 SER 102 HA -0.00 0.06 0.48 -0.75 4.49 4.26 2jzrA4 SER 102 HB2 0.02 0.06 0.18 -0.04 3.95 4.17 2jzrA4 SER 102 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 2jzrA4 LEU 103 H -0.02 0.36 -0.35 -0.55 8.37 7.81 2jzrA4 LEU 103 HA -0.02 0.15 0.71 -0.75 4.35 4.44 2jzrA4 LEU 103 HB2 -0.13 0.02 -0.01 -0.04 1.64 1.48 2jzrA4 LEU 103 HB3 -0.14 -0.02 0.03 -0.04 1.64 1.47 2jzrA4 LEU 103 HG 0.10 -0.04 -0.09 -0.04 1.64 1.57 2jzrA4 LEU 103 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2jzrA4 LEU 103 HD23 0.07 -0.00 -0.23 -0.04 0.89 0.69 2jzrA4 ASN 104 H -0.04 0.21 -0.52 -0.55 8.53 7.64 2jzrA4 ASN 104 HA -0.03 0.02 0.26 -0.75 4.76 4.25 2jzrA4 ASN 104 HB2 -0.05 0.11 0.17 -0.04 2.88 3.06 2jzrA4 ASN 104 HB3 -0.03 -0.09 0.13 -0.04 2.79 2.76 2jzrA4 ASN 104 HD21 -0.02 0.02 -0.15 -0.04 7.03 6.83 2jzrA4 ASN 104 HD22 -0.01 -0.00 -0.13 -0.04 7.74 7.56 2jzrA4 ILE 105 H -0.16 0.65 -0.21 -0.55 8.25 7.97 2jzrA4 ILE 105 HA -0.26 0.15 0.61 -0.75 4.18 3.93 2jzrA4 ILE 105 HB -0.51 -0.17 0.11 -0.04 1.89 1.27 2jzrA4 ILE 105 HG12 -0.44 0.00 -0.22 -0.04 1.49 0.79 2jzrA4 ILE 105 HG13 -1.49 -0.07 -0.10 -0.04 1.21 -0.49 2jzrA4 ILE 105 HG23 -0.47 -0.00 -0.12 -0.04 0.93 0.30 2jzrA4 ILE 105 HD13 -0.23 0.03 -0.10 -0.04 0.88 0.54 2jzrA4 SER 106 H -0.18 0.44 -0.00 -0.55 8.46 8.17 2jzrA4 SER 106 HA -0.16 0.10 0.57 -0.75 4.49 4.24 2jzrA4 SER 106 HB2 -0.06 0.03 -0.06 -0.04 3.95 3.82 2jzrA4 SER 106 HB3 -0.09 0.02 -0.04 -0.04 3.93 3.78 2jzrA4 VAL 107 H -0.32 0.09 -0.03 -0.55 8.24 7.43 2jzrA4 VAL 107 HA -0.18 0.13 0.87 -0.75 4.13 4.19 2jzrA4 VAL 107 HB -0.06 0.08 -0.06 -0.04 2.12 2.04 2jzrA4 VAL 107 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 2jzrA4 VAL 107 HG23 -0.10 0.00 0.08 -0.04 0.95 0.89 2jzrA4 TYR 108 H -0.02 0.15 0.10 -0.55 8.29 7.97 2jzrA4 TYR 108 HA 0.01 0.26 0.65 -0.75 4.56 4.72 2jzrA4 TYR 108 HB2 -0.23 -0.07 -0.10 -0.04 3.06 2.62 2jzrA4 TYR 108 HB3 -0.09 -0.02 -0.05 -0.04 2.98 2.78 2jzrA4 TYR 108 HD2 0.10 0.04 -0.24 -0.04 7.15 7.01 2jzrA4 TYR 108 HE2 0.14 -0.05 -0.15 -0.04 6.85 6.75 2jzrA4 PRO 109 HA 0.21 0.17 0.40 -0.51 4.44 4.71 2jzrA4 PRO 109 HB2 0.13 0.19 0.03 -0.04 2.28 2.58 2jzrA4 PRO 109 HB3 0.08 -0.09 0.06 -0.04 2.02 2.03 2jzrA4 PRO 109 HG2 0.16 -0.10 -0.68 -0.04 2.03 1.36 2jzrA4 PRO 109 HG3 0.10 0.06 -0.13 -0.04 2.03 2.02 2jzrA4 PRO 109 HD2 0.07 0.10 0.18 -0.04 3.68 3.99 2jzrA4 PRO 109 HD3 0.04 -0.06 0.06 -0.04 3.65 3.65 2jzrA4 SER 110 H 0.08 0.32 0.38 -0.55 8.46 8.70 2jzrA4 SER 110 HA 0.20 -0.12 0.83 -0.75 4.49 4.64 2jzrA4 SER 110 HB2 0.16 -0.11 0.03 -0.04 3.95 3.99 2jzrA4 SER 110 HB3 0.06 0.06 0.18 -0.04 3.93 4.19 2jzrA4 TRP 111 H 0.31 0.84 0.52 -0.55 7.97 9.09 2jzrA4 TRP 111 HA 0.21 0.23 1.03 -0.75 4.62 5.34 2jzrA4 TRP 111 HB2 0.11 -0.10 0.02 -0.04 3.23 3.22 2jzrA4 TRP 111 HB3 0.12 -0.00 0.03 -0.04 3.23 3.34 2jzrA4 TRP 111 HD1 0.11 0.13 -0.30 -0.04 7.22 7.12 2jzrA4 TRP 111 HE1 0.08 -0.04 0.02 -0.04 10.20 10.22 2jzrA4 TRP 111 HE3 0.12 -0.03 -0.16 -0.04 7.59 7.48 2jzrA4 TRP 111 HZ2 -0.04 -0.00 -0.07 -0.04 7.44 7.28 2jzrA4 TRP 111 HZ3 0.09 0.06 -0.13 -0.04 7.13 7.11 2jzrA4 TRP 111 HH2 0.15 0.01 -0.09 -0.04 7.19 7.22 2jzrA4 ALA 112 H 0.47 0.16 0.14 -0.55 8.40 8.62 2jzrA4 ALA 112 HA 0.21 0.14 0.82 -0.75 4.34 4.76 2jzrA4 ALA 112 HB3 0.22 0.03 0.07 -0.04 1.41 1.69 2jzrA4 LEU 113 H 0.16 0.40 0.27 -0.55 8.37 8.65 2jzrA4 LEU 113 HA 0.16 0.31 0.97 -0.75 4.35 5.04 2jzrA4 LEU 113 HB2 0.12 -0.06 0.06 -0.04 1.64 1.72 2jzrA4 LEU 113 HB3 0.09 -0.10 0.01 -0.04 1.64 1.60 2jzrA4 LEU 113 HG 0.12 0.26 0.04 -0.04 1.64 2.02 2jzrA4 LEU 113 HD13 0.09 0.02 -0.15 -0.04 0.93 0.85 2jzrA4 LEU 113 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 2jzrA4 ILE 114 H 0.10 0.77 0.34 -0.55 8.25 8.91 2jzrA4 ILE 114 HA 0.06 0.02 1.01 -0.75 4.18 4.51 2jzrA4 ILE 114 HB 0.06 -0.07 0.10 -0.04 1.89 1.94 2jzrA4 ILE 114 HG12 0.06 -0.03 -0.22 -0.04 1.49 1.27 2jzrA4 ILE 114 HG13 0.08 0.08 -0.57 -0.04 1.21 0.76 2jzrA4 ILE 114 HG23 0.04 0.00 -0.50 -0.04 0.93 0.44 2jzrA4 ILE 114 HD13 0.10 0.10 -0.25 -0.04 0.88 0.78 2jzrA4 GLY 115 H 0.04 0.36 0.11 -0.55 8.43 8.40 2jzrA4 GLY 115 HA2 0.04 0.09 0.39 -0.51 4.01 4.02 2jzrA4 GLY 115 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 2jzrA4 LYS 116 H 0.03 0.18 0.12 -0.55 8.42 8.19 2jzrA4 LYS 116 HA 0.03 0.27 0.12 -0.75 4.32 3.99 2jzrA4 LYS 116 HB2 0.03 -0.06 -0.29 -0.04 1.87 1.51 2jzrA4 LYS 116 HB3 0.03 0.08 -0.09 -0.04 1.79 1.76 2jzrA4 LYS 116 HG2 0.02 -0.21 0.04 -0.04 1.46 1.27 2jzrA4 LYS 116 HG3 0.02 0.02 -0.29 -0.04 1.46 1.18 2jzrA4 LYS 116 HD2 0.02 0.25 0.08 -0.04 1.69 1.99 2jzrA4 LYS 116 HD3 0.02 -0.03 0.06 -0.04 1.68 1.68 2jzrA4 LYS 116 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2jzrA4 LYS 116 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2jzrA4 ASP 117 H 0.02 -0.00 -0.37 -0.55 8.40 7.51 2jzrA4 ASP 117 HA 0.02 0.13 0.34 -0.75 4.63 4.36 2jzrA4 ASP 117 HB2 0.02 -0.06 0.04 -0.04 2.71 2.67 2jzrA4 ASP 117 HB3 0.02 -0.02 -0.09 -0.04 2.70 2.57 2jzrA4 GLY 118 H 0.03 0.52 -0.70 -0.55 8.43 7.72 2jzrA4 GLY 118 HA2 0.03 0.07 0.16 -0.51 4.01 3.75 2jzrA4 GLY 118 HA3 0.02 0.13 0.63 -0.51 4.01 4.29 2jzrA4 ASP 119 H 0.02 -0.03 -0.24 -0.55 8.40 7.62 2jzrA4 ASP 119 HA 0.02 0.16 0.74 -0.75 4.63 4.79 2jzrA4 ASP 119 HB2 0.02 0.03 -0.09 -0.04 2.71 2.63 2jzrA4 ASP 119 HB3 0.02 0.00 -0.06 -0.04 2.70 2.62 2jzrA4 VAL 120 H 0.03 0.10 0.13 -0.55 8.24 7.94 2jzrA4 VAL 120 HA 0.05 0.12 0.52 -0.75 4.13 4.07 2jzrA4 VAL 120 HB 0.03 -0.02 0.10 -0.04 2.12 2.20 2jzrA4 VAL 120 HG13 0.05 0.03 -0.10 -0.04 0.97 0.91 2jzrA4 VAL 120 HG23 0.04 0.00 0.05 -0.04 0.95 1.00 2jzrA4 GLN 121 H 0.06 0.74 0.45 -0.55 8.47 9.17 2jzrA4 GLN 121 HA 0.04 0.16 0.89 -0.75 4.36 4.69 2jzrA4 GLN 121 HB2 0.05 -0.20 -0.17 -0.04 2.15 1.80 2jzrA4 GLN 121 HB3 0.05 0.07 -0.13 -0.04 2.02 1.97 2jzrA4 GLN 121 HG2 0.04 0.00 -0.02 -0.04 2.40 2.37 2jzrA4 GLN 121 HG3 0.03 0.13 0.11 -0.04 2.39 2.62 2jzrA4 GLN 121 HE21 0.02 0.06 0.08 -0.04 6.97 7.09 2jzrA4 GLN 121 HE22 0.02 -0.05 0.05 -0.04 7.69 7.67 2jzrA4 ARG 122 H 0.07 0.35 0.31 -0.55 8.46 8.64 2jzrA4 ARG 122 HA 0.05 0.09 0.41 -0.75 4.34 4.13 2jzrA4 ARG 122 HB2 0.05 -0.00 -0.36 -0.04 1.90 1.55 2jzrA4 ARG 122 HB3 0.06 -0.10 -0.06 -0.04 1.80 1.66 2jzrA4 ARG 122 HG2 0.03 0.23 0.28 -0.04 1.67 2.18 2jzrA4 ARG 122 HG3 0.03 0.13 0.02 -0.04 1.67 1.80 2jzrA4 ARG 122 HD2 0.02 0.16 0.06 -0.04 3.22 3.43 2jzrA4 ARG 122 HD3 0.04 -0.16 0.07 -0.04 3.22 3.13 2jzrA4 ILE 123 H 0.06 0.27 0.15 -0.55 8.25 8.18 2jzrA4 ILE 123 HA 0.14 0.12 0.88 -0.75 4.18 4.56 2jzrA4 ILE 123 HB 0.05 -0.04 0.10 -0.04 1.89 1.95 2jzrA4 ILE 123 HG12 0.10 0.04 0.19 -0.04 1.49 1.78 2jzrA4 ILE 123 HG13 0.08 -0.05 -0.55 -0.04 1.21 0.64 2jzrA4 ILE 123 HG23 0.04 0.07 -0.05 -0.04 0.93 0.95 2jzrA4 ILE 123 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2jzrA4 VAL 124 H 0.21 0.35 0.10 -0.55 8.24 8.35 2jzrA4 VAL 124 HA 0.09 0.21 0.98 -0.75 4.13 4.65 2jzrA4 VAL 124 HB 0.23 -0.05 -0.01 -0.04 2.12 2.25 2jzrA4 VAL 124 HG13 0.11 -0.04 -0.23 -0.04 0.97 0.77 2jzrA4 VAL 124 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 2jzrA4 LYS 125 H 0.07 0.18 0.08 -0.55 8.42 8.19 2jzrA4 LYS 125 HA 0.06 0.22 1.01 -0.75 4.32 4.86 2jzrA4 LYS 125 HB2 -0.00 0.03 0.16 -0.04 1.87 2.01 2jzrA4 LYS 125 HB3 -0.00 0.05 0.08 -0.04 1.79 1.87 2jzrA4 LYS 125 HG2 0.02 0.03 0.11 -0.04 1.46 1.58 2jzrA4 LYS 125 HG3 0.04 -0.05 0.18 -0.04 1.46 1.59 2jzrA4 LYS 125 HD2 -0.00 0.01 0.08 -0.04 1.69 1.73 2jzrA4 LYS 125 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 2jzrA4 LYS 125 HE2 0.02 -0.03 0.07 -0.04 2.99 3.02 2jzrA4 LYS 125 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 2jzrA4 GLY 126 H 0.22 0.22 -0.14 -0.55 8.43 8.19 2jzrA4 GLY 126 HA2 0.12 0.16 0.14 -0.51 4.01 3.93 2jzrA4 GLY 126 HA3 0.13 -0.02 0.30 -0.51 4.01 3.91 2jzrA4 SER 127 H 0.15 0.18 -0.06 -0.55 8.46 8.19 2jzrA4 SER 127 HA 0.56 0.18 0.83 -0.75 4.49 5.30 2jzrA4 SER 127 HB2 0.14 -0.06 -0.01 -0.04 3.95 3.98 2jzrA4 SER 127 HB3 0.15 0.02 0.13 -0.04 3.93 4.18 2jzrA4 ILE 128 H 0.03 0.15 -0.12 -0.55 8.25 7.76 2jzrA4 ILE 128 HA 0.02 0.02 0.34 -0.75 4.18 3.81 2jzrA4 ILE 128 HB -0.15 -0.05 -0.06 -0.04 1.89 1.59 2jzrA4 ILE 128 HG12 -1.33 0.01 -0.09 -0.04 1.49 0.03 2jzrA4 ILE 128 HG13 -0.46 -0.01 -0.15 -0.04 1.21 0.55 2jzrA4 ILE 128 HG23 -0.13 0.01 -0.14 -0.04 0.93 0.63 2jzrA4 ILE 128 HD13 -0.56 0.05 -0.16 -0.04 0.88 0.17 2jzrA4 ASN 129 H 0.03 0.03 0.10 -0.55 8.53 8.14 2jzrA4 ASN 129 HA 0.34 0.30 0.72 -0.75 4.76 5.37 2jzrA4 ASN 129 HB2 0.05 -0.02 0.09 -0.04 2.88 2.95 2jzrA4 ASN 129 HB3 0.09 -0.14 0.13 -0.04 2.79 2.83 2jzrA4 ASN 129 HD21 0.07 -0.08 -0.06 -0.04 7.03 6.92 2jzrA4 ASN 129 HD22 0.07 0.06 -0.04 -0.04 7.74 7.79 2jzrA4 GLU 130 H 0.25 0.18 0.11 -0.55 8.60 8.60 2jzrA4 GLU 130 HA -0.88 0.18 0.35 -0.75 4.29 3.18 2jzrA4 GLU 130 HB2 0.08 0.00 0.20 -0.04 2.09 2.34 2jzrA4 GLU 130 HB3 -0.15 0.02 0.10 -0.04 1.99 1.91 2jzrA4 GLU 130 HG2 -0.25 0.03 0.00 -0.04 2.34 2.09 2jzrA4 GLU 130 HG3 -0.44 0.05 0.03 -0.04 2.34 1.94 2jzrA4 ALA 131 H -0.10 0.15 0.03 -0.55 8.40 7.94 2jzrA4 ALA 131 HA -0.19 0.10 0.33 -0.75 4.34 3.83 2jzrA4 ALA 131 HB3 -0.08 0.03 0.03 -0.04 1.41 1.35 2jzrA4 GLN 132 H -0.09 -0.04 -0.66 -0.55 8.47 7.13 2jzrA4 GLN 132 HA -0.09 0.07 0.29 -0.75 4.36 3.88 2jzrA4 GLN 132 HB2 -0.05 -0.17 0.03 -0.04 2.15 1.93 2jzrA4 GLN 132 HB3 -0.10 0.08 -0.10 -0.04 2.02 1.87 2jzrA4 GLN 132 HG2 -0.04 0.07 -0.03 -0.04 2.40 2.35 2jzrA4 GLN 132 HG3 -0.04 0.03 -0.02 -0.04 2.39 2.31 2jzrA4 GLN 132 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 2jzrA4 GLN 132 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 2jzrA4 ALA 133 H -0.26 0.62 -0.17 -0.55 8.40 8.04 2jzrA4 ALA 133 HA -0.23 0.01 0.34 -0.75 4.34 3.71 2jzrA4 ALA 133 HB3 -0.36 0.05 0.01 -0.04 1.41 1.06 2jzrA4 LEU 134 H -0.33 0.36 -0.22 -0.55 8.37 7.63 2jzrA4 LEU 134 HA -0.32 0.08 0.34 -0.75 4.35 3.70 2jzrA4 LEU 134 HB2 -0.22 0.18 0.17 -0.04 1.64 1.74 2jzrA4 LEU 134 HB3 -0.20 -0.00 -0.03 -0.04 1.64 1.37 2jzrA4 LEU 134 HG -0.27 -0.04 -0.03 -0.04 1.64 1.26 2jzrA4 LEU 134 HD13 -0.43 0.01 -0.07 -0.04 0.93 0.40 2jzrA4 LEU 134 HD23 -0.51 -0.05 -0.18 -0.04 0.89 0.10 2jzrA4 ALA 135 H -0.15 0.43 -0.19 -0.55 8.40 7.95 2jzrA4 ALA 135 HA -0.08 0.06 0.49 -0.75 4.34 4.05 2jzrA4 ALA 135 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 2jzrA4 LEU 136 H -0.12 0.26 -0.44 -0.55 8.37 7.53 2jzrA4 LEU 136 HA -0.05 0.02 0.46 -0.75 4.35 4.03 2jzrA4 LEU 136 HB2 -0.11 0.03 0.02 -0.04 1.64 1.54 2jzrA4 LEU 136 HB3 -0.11 0.09 0.07 -0.04 1.64 1.65 2jzrA4 LEU 136 HG -0.02 0.07 -0.05 -0.04 1.64 1.60 2jzrA4 LEU 136 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.73 2jzrA4 LEU 136 HD23 -0.12 -0.04 -0.14 -0.04 0.89 0.54 2jzrA4 ILE 137 H -0.08 0.28 -0.32 -0.55 8.25 7.58 2jzrA4 ILE 137 HA 0.00 0.15 0.69 -0.75 4.18 4.27 2jzrA4 ILE 137 HB -0.07 0.00 0.06 -0.04 1.89 1.85 2jzrA4 ILE 137 HG12 0.09 0.02 -0.14 -0.04 1.49 1.42 2jzrA4 ILE 137 HG13 0.00 -0.10 -0.22 -0.04 1.21 0.85 2jzrA4 ILE 137 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.75 2jzrA4 ILE 137 HD13 0.06 -0.03 -0.19 -0.04 0.88 0.67 2jzrA4 ARG 138 H -0.07 0.47 0.08 -0.55 8.46 8.39 2jzrA4 ARG 138 HA -0.04 0.06 0.39 -0.75 4.34 4.00 2jzrA4 ARG 138 HB2 -0.07 0.01 0.14 -0.04 1.90 1.93 2jzrA4 ARG 138 HB3 -0.06 -0.02 0.10 -0.04 1.80 1.77 2jzrA4 ARG 138 HG2 -0.05 -0.07 -0.02 -0.04 1.67 1.49 2jzrA4 ARG 138 HG3 -0.04 -0.00 -0.04 -0.04 1.67 1.55 2jzrA4 ARG 138 HD2 -0.05 0.03 0.05 -0.04 3.22 3.21 2jzrA4 ARG 138 HD3 -0.04 -0.06 0.03 -0.04 3.22 3.11 2jzrA4 ASP 139 H -0.04 0.19 -0.62 -0.55 8.40 7.38 2jzrA4 ASP 139 HA -0.02 0.14 0.83 -0.75 4.63 4.83 2jzrA4 ASP 139 HB2 -0.03 0.02 0.07 -0.04 2.71 2.73 2jzrA4 ASP 139 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 2jzrA4 PRO 140 HA 0.01 0.16 0.43 -0.51 4.44 4.53 2jzrA4 PRO 140 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2jzrA4 PRO 140 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2jzrA4 PRO 140 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.03 2jzrA4 PRO 140 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2jzrA4 PRO 140 HD2 -0.01 0.01 0.26 -0.04 3.68 3.90 2jzrA4 PRO 140 HD3 -0.01 0.35 0.22 -0.04 3.65 4.17 2jzrA4 ASN 141 H -0.00 0.08 -0.23 -0.55 8.53 7.83 2jzrA4 ASN 141 HA 0.01 0.28 0.79 -0.75 4.76 5.08 2jzrA4 ASN 141 HB2 -0.00 -0.04 0.03 -0.04 2.88 2.84 2jzrA4 ASN 141 HB3 0.00 -0.00 0.14 -0.04 2.79 2.89 2jzrA4 ASN 141 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 2jzrA4 ASN 141 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2jzrA4 ALA 142 H -0.00 0.35 -0.60 -0.55 8.40 7.60 2jzrA4 ALA 142 HA -0.01 -0.08 0.30 -0.75 4.34 3.80 2jzrA4 ALA 142 HB3 -0.01 0.11 0.09 -0.04 1.41 1.56 2jzrA4 ASP 143 H -0.00 0.17 0.25 -0.55 8.40 8.27 2jzrA4 ASP 143 HA 0.01 0.08 0.75 -0.75 4.63 4.71 2jzrA4 ASP 143 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 2jzrA4 ASP 143 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 2jzrA4 LEU 144 H 0.01 0.17 0.02 -0.55 8.37 8.02 2jzrA4 LEU 144 HA 0.00 0.23 0.64 -0.75 4.35 4.47 2jzrA4 LEU 144 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 2jzrA4 LEU 144 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 2jzrA4 LEU 144 HG 0.02 0.03 0.07 -0.04 1.64 1.71 2jzrA4 LEU 144 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2jzrA4 LEU 144 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75