============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 -24.660 -10.325 4.332 -99.200 -91.000 PHE 26 1.000 -20.117 -7.215 6.084 -99.200 -91.000 HIS 28 0.900 -22.020 -14.251 7.382 -99.200 -91.000 TYR 53 0.840 -1.363 -14.411 16.417 -99.200 -91.000 TYR 56 0.840 -5.073 -23.733 15.831 -99.200 -91.000 TYR 72 0.840 -21.415 8.596 -2.444 -99.200 -91.000 TYR 77 0.840 -20.298 -3.059 -2.357 -99.200 -91.000 HIS 85 0.900 -8.034 -22.831 7.180 -99.200 -91.000 TYR 95 0.840 -2.043 -10.270 20.446 -99.200 -91.000 HIS 99 0.900 -6.032 -2.867 10.508 -99.200 -91.000 PHE 100 1.000 -10.953 -10.949 7.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rbdA1 SER 21 HA 0.04 -0.11 0.22 -0.75 4.49 3.89 1rbdA1 SER 21 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1rbdA1 SER 21 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 1rbdA1 SER 22 H 0.03 0.22 0.16 -0.55 8.46 8.32 1rbdA1 SER 22 HA 0.01 0.12 0.41 -0.75 4.49 4.28 1rbdA1 SER 22 HB2 0.03 -0.13 -0.03 -0.04 3.95 3.78 1rbdA1 SER 22 HB3 0.01 -0.11 0.17 -0.04 3.93 3.96 1rbdA1 SER 23 H 0.01 0.16 0.13 -0.55 8.46 8.21 1rbdA1 SER 23 HA 0.00 0.15 0.32 -0.75 4.49 4.22 1rbdA1 SER 23 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 1rbdA1 SER 23 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1rbdA1 ASN 24 H 0.04 0.06 -0.19 -0.55 8.53 7.89 1rbdA1 ASN 24 HA 0.05 0.14 0.54 -0.75 4.76 4.73 1rbdA1 ASN 24 HB2 0.08 -0.00 0.15 -0.04 2.88 3.06 1rbdA1 ASN 24 HB3 0.05 0.07 0.11 -0.04 2.79 2.98 1rbdA1 ASN 24 HD21 0.11 0.36 0.11 -0.04 7.03 7.57 1rbdA1 ASN 24 HD22 0.07 0.03 0.08 -0.04 7.74 7.87 1rbdA1 TYR 25 H 0.16 0.15 0.15 -0.55 8.29 8.20 1rbdA1 TYR 25 HA -0.05 0.12 0.36 -0.75 4.56 4.24 1rbdA1 TYR 25 HB2 -0.03 0.07 0.12 -0.04 3.06 3.17 1rbdA1 TYR 25 HB3 -0.01 -0.05 0.11 -0.04 2.98 3.00 1rbdA1 TYR 25 HD2 -0.03 -0.00 -0.11 -0.04 7.15 6.96 1rbdA1 TYR 25 HE2 -0.06 0.03 -0.09 -0.04 6.85 6.69 1rbdA1 CYS 26 H 0.14 0.07 -0.23 -0.55 8.50 7.93 1rbdA1 CYS 26 HA -0.12 0.08 0.17 -0.75 4.58 3.95 1rbdA1 CYS 26 HB2 0.14 -0.03 -0.10 -0.04 2.97 2.94 1rbdA1 CYS 26 HB3 -0.07 0.07 -0.15 -0.04 2.97 2.77 1rbdA1 ASN 27 H 0.05 0.04 -0.26 -0.55 8.53 7.82 1rbdA1 ASN 27 HA 0.08 0.04 0.16 -0.75 4.76 4.29 1rbdA1 ASN 27 HB2 0.04 0.11 0.08 -0.04 2.88 3.08 1rbdA1 ASN 27 HB3 0.05 -0.02 0.08 -0.04 2.79 2.86 1rbdA1 ASN 27 HD21 0.19 -0.45 0.11 -0.04 7.03 6.84 1rbdA1 ASN 27 HD22 0.23 -0.14 -0.02 -0.04 7.74 7.77 1rbdA1 GLN 28 H -0.08 0.51 -0.26 -0.55 8.47 8.11 1rbdA1 GLN 28 HA -0.07 0.05 0.43 -0.75 4.36 4.01 1rbdA1 GLN 28 HB2 -0.17 0.00 0.10 -0.04 2.15 2.04 1rbdA1 GLN 28 HB3 -0.10 0.00 -0.02 -0.04 2.02 1.85 1rbdA1 GLN 28 HG2 -0.03 0.16 -0.05 -0.04 2.40 2.45 1rbdA1 GLN 28 HG3 -0.03 0.00 -0.13 -0.04 2.39 2.20 1rbdA1 GLN 28 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.85 1rbdA1 GLN 28 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 1rbdA1 MET 29 H -0.44 0.76 0.06 -0.55 8.47 8.31 1rbdA1 MET 29 HA -0.29 0.02 0.40 -0.75 4.52 3.90 1rbdA1 MET 29 HB2 -0.99 0.06 0.04 -0.04 2.15 1.22 1rbdA1 MET 29 HB3 -0.98 -0.02 -0.07 -0.04 2.03 0.92 1rbdA1 MET 29 HG2 -0.87 0.02 0.03 -0.04 2.63 1.76 1rbdA1 MET 29 HG3 -1.39 -0.04 -0.04 -0.04 2.56 1.05 1rbdA1 MET 29 HE3 -0.39 -0.00 -0.03 -0.04 2.10 1.64 1rbdA1 MET 30 H -0.17 0.70 -0.16 -0.55 8.47 8.29 1rbdA1 MET 30 HA 0.05 0.03 0.28 -0.75 4.52 4.12 1rbdA1 MET 30 HB2 -0.20 0.15 -0.01 -0.04 2.15 2.05 1rbdA1 MET 30 HB3 -0.16 -0.08 -0.07 -0.04 2.03 1.68 1rbdA1 MET 30 HG2 -0.26 0.07 -0.03 -0.04 2.63 2.37 1rbdA1 MET 30 HG3 -1.15 -0.05 -0.21 -0.04 2.56 1.11 1rbdA1 MET 30 HE3 -0.22 0.01 -0.22 -0.04 2.10 1.63 1rbdA1 LYS 31 H -0.06 0.41 -0.38 -0.55 8.42 7.84 1rbdA1 LYS 31 HA 0.01 -0.09 0.40 -0.75 4.32 3.89 1rbdA1 LYS 31 HB2 -0.02 0.29 0.21 -0.04 1.87 2.31 1rbdA1 LYS 31 HB3 -0.03 0.02 0.13 -0.04 1.79 1.87 1rbdA1 LYS 31 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 1rbdA1 LYS 31 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 1rbdA1 LYS 31 HD2 0.04 -0.13 -0.15 -0.04 1.69 1.41 1rbdA1 LYS 31 HD3 0.03 0.05 0.02 -0.04 1.68 1.73 1rbdA1 LYS 31 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 1rbdA1 LYS 31 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 1rbdA1 SER 32 H -0.07 0.66 0.11 -0.55 8.46 8.61 1rbdA1 SER 32 HA -0.03 0.02 0.29 -0.75 4.49 4.02 1rbdA1 SER 32 HB2 -0.09 0.00 0.11 -0.04 3.95 3.92 1rbdA1 SER 32 HB3 -0.05 0.00 0.06 -0.04 3.93 3.90 1rbdA1 ARG 33 H -0.02 0.60 -0.27 -0.55 8.46 8.22 1rbdA1 ARG 33 HA 0.01 0.11 0.59 -0.75 4.34 4.30 1rbdA1 ARG 33 HB2 0.11 0.09 0.05 -0.04 1.90 2.10 1rbdA1 ARG 33 HB3 0.07 -0.04 0.14 -0.04 1.80 1.93 1rbdA1 ARG 33 HG2 -0.04 -0.03 -0.00 -0.04 1.67 1.56 1rbdA1 ARG 33 HG3 0.14 -0.07 -0.01 -0.04 1.67 1.69 1rbdA1 ARG 33 HD2 0.04 -0.00 0.02 -0.04 3.22 3.24 1rbdA1 ARG 33 HD3 0.00 0.07 -0.10 -0.04 3.22 3.15 1rbdA1 ASN 34 H 0.00 0.52 -0.54 -0.55 8.53 7.96 1rbdA1 ASN 34 HA 0.02 -0.02 0.34 -0.75 4.76 4.34 1rbdA1 ASN 34 HB2 0.01 0.02 -0.11 -0.04 2.88 2.76 1rbdA1 ASN 34 HB3 0.01 0.20 -0.08 -0.04 2.79 2.87 1rbdA1 ASN 34 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 1rbdA1 ASN 34 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1rbdA1 LEU 35 H 0.01 0.63 0.07 -0.55 8.37 8.54 1rbdA1 LEU 35 HA 0.00 0.18 0.88 -0.75 4.35 4.66 1rbdA1 LEU 35 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 1rbdA1 LEU 35 HB3 -0.03 0.00 0.03 -0.04 1.64 1.60 1rbdA1 LEU 35 HG 0.02 0.00 -0.26 -0.04 1.64 1.36 1rbdA1 LEU 35 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1rbdA1 LEU 35 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.75 1rbdA1 THR 36 H 0.03 0.31 0.04 -0.55 8.28 8.12 1rbdA1 THR 36 HA 0.11 0.43 1.05 -0.75 4.39 5.23 1rbdA1 THR 36 HB 0.17 0.03 0.18 -0.04 4.32 4.65 1rbdA1 THR 36 HG23 0.18 -0.06 -0.16 -0.04 1.22 1.14 1rbdA1 LYS 37 H 0.06 0.12 -0.22 -0.55 8.42 7.83 1rbdA1 LYS 37 HA 0.08 0.13 0.55 -0.75 4.32 4.33 1rbdA1 LYS 37 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 1rbdA1 LYS 37 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 1rbdA1 LYS 37 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 1rbdA1 LYS 37 HG3 0.03 0.02 0.10 -0.04 1.46 1.57 1rbdA1 LYS 37 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1rbdA1 LYS 37 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1rbdA1 LYS 37 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1rbdA1 LYS 37 HE3 0.00 0.18 -0.02 -0.04 2.99 3.11 1rbdA1 ASP 38 H 0.07 0.08 -0.21 -0.55 8.40 7.79 1rbdA1 ASP 38 HA 0.14 0.27 0.97 -0.75 4.63 5.26 1rbdA1 ASP 38 HB2 -0.05 -0.01 0.14 -0.04 2.71 2.75 1rbdA1 ASP 38 HB3 0.03 0.01 -0.12 -0.04 2.70 2.57 1rbdA1 ARG 39 H 0.14 0.39 -0.11 -0.55 8.46 8.32 1rbdA1 ARG 39 HA -0.32 0.06 0.38 -0.75 4.34 3.70 1rbdA1 ARG 39 HB2 -0.05 0.00 0.03 -0.04 1.90 1.84 1rbdA1 ARG 39 HB3 -0.12 0.00 -0.05 -0.04 1.80 1.59 1rbdA1 ARG 39 HG2 -0.01 -0.06 -0.26 -0.04 1.67 1.30 1rbdA1 ARG 39 HG3 0.03 0.00 -0.34 -0.04 1.67 1.32 1rbdA1 ARG 39 HD2 0.01 0.04 -0.24 -0.04 3.22 2.99 1rbdA1 ARG 39 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.07 1rbdA1 CYS 40 H 0.07 0.21 0.08 -0.55 8.50 8.31 1rbdA1 CYS 40 HA 0.19 0.15 0.79 -0.75 4.58 4.95 1rbdA1 CYS 40 HB2 0.07 -0.01 0.05 -0.04 2.97 3.04 1rbdA1 CYS 40 HB3 0.05 0.05 -0.09 -0.04 2.97 2.93 1rbdA1 LYS 41 H 0.19 0.14 -0.06 -0.55 8.42 8.14 1rbdA1 LYS 41 HA 0.05 0.14 0.63 -0.75 4.32 4.39 1rbdA1 LYS 41 HB2 0.04 0.13 -0.01 -0.04 1.87 1.99 1rbdA1 LYS 41 HB3 0.06 -0.07 -0.03 -0.04 1.79 1.72 1rbdA1 LYS 41 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1rbdA1 LYS 41 HG3 0.01 0.00 0.06 -0.04 1.46 1.50 1rbdA1 LYS 41 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 1rbdA1 LYS 41 HD3 -0.06 -0.06 -0.05 -0.04 1.68 1.47 1rbdA1 LYS 41 HE2 -0.04 0.15 0.12 -0.04 2.99 3.18 1rbdA1 LYS 41 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 1rbdA1 PRO 42 HA 0.05 0.03 0.33 -0.51 4.44 4.35 1rbdA1 PRO 42 HB2 0.03 0.00 0.06 -0.04 2.28 2.33 1rbdA1 PRO 42 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1rbdA1 PRO 42 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1rbdA1 PRO 42 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 1rbdA1 PRO 42 HD2 0.03 0.09 0.23 -0.04 3.68 3.98 1rbdA1 PRO 42 HD3 0.03 0.22 0.28 -0.04 3.65 4.14 1rbdA1 VAL 43 H 0.04 0.25 -0.04 -0.55 8.24 7.95 1rbdA1 VAL 43 HA 0.09 0.34 0.93 -0.75 4.13 4.73 1rbdA1 VAL 43 HB 0.04 0.00 -0.13 -0.04 2.12 1.99 1rbdA1 VAL 43 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 1rbdA1 VAL 43 HG23 0.00 -0.00 -0.06 -0.04 0.95 0.85 1rbdA1 ASN 44 H -0.05 0.59 0.32 -0.55 8.53 8.84 1rbdA1 ASN 44 HA -0.21 0.09 0.40 -0.75 4.76 4.29 1rbdA1 ASN 44 HB2 -0.19 0.10 -0.12 -0.04 2.88 2.64 1rbdA1 ASN 44 HB3 -0.31 -0.07 -0.06 -0.04 2.79 2.31 1rbdA1 ASN 44 HD21 -1.16 0.05 -0.15 -0.04 7.03 5.73 1rbdA1 ASN 44 HD22 -1.35 -0.10 -0.28 -0.04 7.74 5.97 1rbdA1 THR 45 H -0.47 0.21 0.15 -0.55 8.28 7.62 1rbdA1 THR 45 HA -0.21 0.29 1.14 -0.75 4.39 4.85 1rbdA1 THR 45 HB -1.12 -0.02 0.01 -0.04 4.32 3.15 1rbdA1 THR 45 HG23 -0.14 -0.00 -0.21 -0.04 1.22 0.82 1rbdA1 PHE 46 H 0.01 0.63 0.31 -0.55 8.34 8.74 1rbdA1 PHE 46 HA -0.16 0.18 0.87 -0.75 4.62 4.76 1rbdA1 PHE 46 HB2 -0.00 -0.06 0.08 -0.04 3.15 3.13 1rbdA1 PHE 46 HB3 -0.14 0.05 -0.06 -0.04 3.06 2.86 1rbdA1 PHE 46 HD2 0.00 0.01 -0.08 -0.04 7.28 7.18 1rbdA1 PHE 46 HE2 -0.14 0.02 -0.14 -0.04 7.38 7.08 1rbdA1 PHE 46 HZ -0.16 0.06 -0.36 -0.04 7.32 6.82 1rbdA1 VAL 47 H -0.00 0.22 0.14 -0.55 8.24 8.05 1rbdA1 VAL 47 HA -0.04 0.22 0.89 -0.75 4.13 4.44 1rbdA1 VAL 47 HB 0.05 0.00 0.08 -0.04 2.12 2.21 1rbdA1 VAL 47 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.83 1rbdA1 VAL 47 HG23 0.19 0.01 -0.14 -0.04 0.95 0.96 1rbdA1 HIS 48 H 0.02 0.85 0.21 -0.55 8.41 8.95 1rbdA1 HIS 48 HA 0.04 0.18 0.79 -0.75 4.63 4.88 1rbdA1 HIS 48 HB2 -0.01 -0.02 0.16 -0.04 3.26 3.36 1rbdA1 HIS 48 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.22 1rbdA1 HIS 48 HD2 -0.03 -0.01 -0.41 -0.04 6.97 6.48 1rbdA1 HIS 48 HE1 -0.21 -0.01 -0.12 -0.04 7.75 7.36 1rbdA1 GLU 49 H 0.05 0.48 -0.10 -0.55 8.60 8.49 1rbdA1 GLU 49 HA 0.05 0.14 0.71 -0.75 4.29 4.43 1rbdA1 GLU 49 HB2 0.04 0.02 -0.17 -0.04 2.09 1.94 1rbdA1 GLU 49 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 1rbdA1 GLU 49 HG2 0.06 -0.05 -0.48 -0.04 2.34 1.82 1rbdA1 GLU 49 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 1rbdA1 SER 50 H 0.03 0.12 0.13 -0.55 8.46 8.19 1rbdA1 SER 50 HA 0.03 0.14 0.40 -0.75 4.49 4.30 1rbdA1 SER 50 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 1rbdA1 SER 50 HB3 0.02 0.10 0.14 -0.04 3.93 4.15 1rbdA1 LEU 51 H 0.02 0.19 0.21 -0.55 8.37 8.25 1rbdA1 LEU 51 HA 0.02 0.13 0.39 -0.75 4.35 4.14 1rbdA1 LEU 51 HB2 0.01 0.00 0.18 -0.04 1.64 1.79 1rbdA1 LEU 51 HB3 0.01 0.00 0.15 -0.04 1.64 1.76 1rbdA1 LEU 51 HG 0.00 -0.01 -0.15 -0.04 1.64 1.44 1rbdA1 LEU 51 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1rbdA1 LEU 51 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 1rbdA1 ALA 52 H 0.01 0.08 -0.15 -0.55 8.40 7.80 1rbdA1 ALA 52 HA -0.00 0.13 0.37 -0.75 4.34 4.09 1rbdA1 ALA 52 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1rbdA1 ASP 53 H 0.01 0.08 -0.27 -0.55 8.40 7.67 1rbdA1 ASP 53 HA 0.01 0.09 0.43 -0.75 4.63 4.41 1rbdA1 ASP 53 HB2 0.02 0.06 0.06 -0.04 2.71 2.81 1rbdA1 ASP 53 HB3 0.02 0.03 -0.02 -0.04 2.70 2.68 1rbdA1 VAL 54 H 0.01 0.42 -0.22 -0.55 8.24 7.90 1rbdA1 VAL 54 HA 0.00 0.02 0.58 -0.75 4.13 3.98 1rbdA1 VAL 54 HB 0.01 0.14 0.12 -0.04 2.12 2.36 1rbdA1 VAL 54 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1rbdA1 VAL 54 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1rbdA1 GLN 55 H -0.01 0.55 -0.01 -0.55 8.47 8.46 1rbdA1 GLN 55 HA -0.04 0.04 0.45 -0.75 4.36 4.06 1rbdA1 GLN 55 HB2 -0.01 0.02 0.16 -0.04 2.15 2.27 1rbdA1 GLN 55 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1rbdA1 GLN 55 HG2 -0.02 0.01 0.06 -0.04 2.40 2.40 1rbdA1 GLN 55 HG3 -0.01 0.07 0.07 -0.04 2.39 2.48 1rbdA1 GLN 55 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1rbdA1 GLN 55 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 1rbdA1 ALA 56 H -0.02 0.38 -0.32 -0.55 8.40 7.90 1rbdA1 ALA 56 HA -0.03 0.04 0.31 -0.75 4.34 3.90 1rbdA1 ALA 56 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1rbdA1 VAL 57 H -0.05 0.43 -0.53 -0.55 8.24 7.54 1rbdA1 VAL 57 HA -0.11 -0.05 0.27 -0.75 4.13 3.48 1rbdA1 VAL 57 HB -0.05 0.18 0.03 -0.04 2.12 2.23 1rbdA1 VAL 57 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 1rbdA1 VAL 57 HG23 -0.04 -0.01 0.07 -0.04 0.95 0.93 1rbdA1 CYS 58 H -0.12 0.47 -0.36 -0.55 8.50 7.94 1rbdA1 CYS 58 HA -0.48 0.02 0.14 -0.75 4.58 3.51 1rbdA1 CYS 58 HB2 -0.11 0.18 -0.05 -0.04 2.97 2.95 1rbdA1 CYS 58 HB3 -0.20 -0.05 -0.09 -0.04 2.97 2.59 1rbdA1 SER 59 H -0.15 0.40 -0.49 -0.55 8.46 7.66 1rbdA1 SER 59 HA -0.20 0.20 0.73 -0.75 4.49 4.46 1rbdA1 SER 59 HB2 -0.03 -0.05 0.19 -0.04 3.95 4.01 1rbdA1 SER 59 HB3 -0.07 -0.02 0.00 -0.04 3.93 3.81 1rbdA1 GLN 60 H -0.15 0.54 -0.22 -0.55 8.47 8.10 1rbdA1 GLN 60 HA -0.24 0.13 0.82 -0.75 4.36 4.32 1rbdA1 GLN 60 HB2 -0.27 0.14 0.14 -0.04 2.15 2.12 1rbdA1 GLN 60 HB3 -1.01 -0.06 0.26 -0.04 2.02 1.17 1rbdA1 GLN 60 HG2 -0.49 0.01 -0.01 -0.04 2.40 1.87 1rbdA1 GLN 60 HG3 -0.19 0.15 -0.17 -0.04 2.39 2.14 1rbdA1 GLN 60 HE21 -0.01 -0.05 -0.10 -0.04 6.97 6.77 1rbdA1 GLN 60 HE22 -0.04 0.13 -0.26 -0.04 7.69 7.48 1rbdA1 LYS 61 H -0.21 0.45 0.19 -0.55 8.42 8.30 1rbdA1 LYS 61 HA 0.11 0.08 0.41 -0.75 4.32 4.16 1rbdA1 LYS 61 HB2 0.15 -0.04 0.07 -0.04 1.87 2.01 1rbdA1 LYS 61 HB3 0.01 0.01 0.21 -0.04 1.79 1.98 1rbdA1 LYS 61 HG2 0.05 -0.04 -0.05 -0.04 1.46 1.38 1rbdA1 LYS 61 HG3 0.01 0.07 -0.27 -0.04 1.46 1.23 1rbdA1 LYS 61 HD2 0.08 0.03 0.04 -0.04 1.69 1.81 1rbdA1 LYS 61 HD3 0.15 -0.05 -0.01 -0.04 1.68 1.73 1rbdA1 LYS 61 HE2 0.04 -0.04 0.00 -0.04 2.99 2.96 1rbdA1 LYS 61 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1rbdA1 ASN 62 H 0.07 0.16 0.23 -0.55 8.53 8.45 1rbdA1 ASN 62 HA -0.63 0.22 0.70 -0.75 4.76 4.30 1rbdA1 ASN 62 HB2 0.03 0.03 0.13 -0.04 2.88 3.03 1rbdA1 ASN 62 HB3 -0.05 -0.10 0.15 -0.04 2.79 2.75 1rbdA1 ASN 62 HD21 -0.31 0.37 0.14 -0.04 7.03 7.19 1rbdA1 ASN 62 HD22 -1.13 0.17 0.13 -0.04 7.74 6.87 1rbdA1 VAL 63 H -0.34 0.75 0.24 -0.55 8.24 8.35 1rbdA1 VAL 63 HA -0.09 0.12 0.75 -0.75 4.13 4.15 1rbdA1 VAL 63 HB -0.07 -0.00 0.01 -0.04 2.12 2.02 1rbdA1 VAL 63 HG13 -0.06 0.01 -0.30 -0.04 0.97 0.58 1rbdA1 VAL 63 HG23 -0.11 -0.01 -0.35 -0.04 0.95 0.44 1rbdA1 ALA 64 H -0.06 0.09 0.08 -0.55 8.40 7.97 1rbdA1 ALA 64 HA -0.07 0.15 0.70 -0.75 4.34 4.37 1rbdA1 ALA 64 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.34 1rbdA1 CYS 65 H -0.04 0.76 0.19 -0.55 8.50 8.86 1rbdA1 CYS 65 HA -0.05 0.15 0.51 -0.75 4.58 4.44 1rbdA1 CYS 65 HB2 -0.03 -0.17 -0.01 -0.04 2.97 2.72 1rbdA1 CYS 65 HB3 -0.03 -0.01 0.03 -0.04 2.97 2.92 1rbdA1 LYS 66 H -0.03 0.19 0.08 -0.55 8.42 8.11 1rbdA1 LYS 66 HA -0.02 0.10 0.30 -0.75 4.32 3.95 1rbdA1 LYS 66 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 1rbdA1 LYS 66 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1rbdA1 LYS 66 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 1rbdA1 LYS 66 HG3 -0.02 -0.04 0.09 -0.04 1.46 1.45 1rbdA1 LYS 66 HD2 0.01 0.16 0.10 -0.04 1.69 1.92 1rbdA1 LYS 66 HD3 -0.00 -0.03 0.08 -0.04 1.68 1.69 1rbdA1 LYS 66 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1rbdA1 LYS 66 HE3 0.00 -0.01 0.03 -0.04 2.99 2.96 1rbdA1 ASN 67 H -0.02 -0.03 -0.53 -0.55 8.53 7.40 1rbdA1 ASN 67 HA -0.02 0.19 0.56 -0.75 4.76 4.74 1rbdA1 ASN 67 HB2 -0.02 0.06 0.13 -0.04 2.88 3.00 1rbdA1 ASN 67 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 1rbdA1 ASN 67 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.90 1rbdA1 ASN 67 HD22 -0.04 0.07 -0.02 -0.04 7.74 7.71 1rbdA1 GLY 68 H -0.02 0.77 -0.25 -0.55 8.43 8.38 1rbdA1 GLY 68 HA2 -0.02 0.03 0.28 -0.51 4.01 3.80 1rbdA1 GLY 68 HA3 -0.02 0.08 0.39 -0.51 4.01 3.96 1rbdA1 GLN 69 H -0.02 -0.04 -0.45 -0.55 8.47 7.42 1rbdA1 GLN 69 HA -0.01 0.15 0.51 -0.75 4.36 4.25 1rbdA1 GLN 69 HB2 -0.01 0.10 0.02 -0.04 2.15 2.22 1rbdA1 GLN 69 HB3 -0.01 -0.10 0.02 -0.04 2.02 1.89 1rbdA1 GLN 69 HG2 0.01 0.05 0.01 -0.04 2.40 2.42 1rbdA1 GLN 69 HG3 0.01 -0.11 0.03 -0.04 2.39 2.29 1rbdA1 GLN 69 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1rbdA1 GLN 69 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1rbdA1 THR 70 H -0.00 0.17 0.13 -0.55 8.28 8.02 1rbdA1 THR 70 HA -0.06 0.22 1.02 -0.75 4.39 4.81 1rbdA1 THR 70 HB -0.04 0.04 0.16 -0.04 4.32 4.44 1rbdA1 THR 70 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.05 1rbdA1 ASN 71 H -0.01 0.01 -0.21 -0.55 8.53 7.77 1rbdA1 ASN 71 HA 0.07 0.33 0.97 -0.75 4.76 5.38 1rbdA1 ASN 71 HB2 0.21 0.18 0.28 -0.04 2.88 3.51 1rbdA1 ASN 71 HB3 0.12 -0.03 0.06 -0.04 2.79 2.90 1rbdA1 ASN 71 HD21 0.04 -0.08 -0.07 -0.04 7.03 6.88 1rbdA1 ASN 71 HD22 0.04 0.57 0.11 -0.04 7.74 8.43 1rbdA1 CYS 72 H -0.19 0.30 -0.31 -0.55 8.50 7.76 1rbdA1 CYS 72 HA -0.02 0.27 0.96 -0.75 4.58 5.04 1rbdA1 CYS 72 HB2 -0.11 0.12 -0.40 -0.04 2.97 2.54 1rbdA1 CYS 72 HB3 -0.09 -0.02 -0.23 -0.04 2.97 2.59 1rbdA1 TYR 73 H 0.03 0.47 0.29 -0.55 8.29 8.52 1rbdA1 TYR 73 HA -0.04 0.32 0.79 -0.75 4.56 4.88 1rbdA1 TYR 73 HB2 -0.06 -0.11 -0.17 -0.04 3.06 2.67 1rbdA1 TYR 73 HB3 -0.08 0.05 -0.24 -0.04 2.98 2.67 1rbdA1 TYR 73 HD2 -0.03 -0.01 -0.52 -0.04 7.15 6.55 1rbdA1 TYR 73 HE2 0.12 -0.04 -0.14 -0.04 6.85 6.75 1rbdA1 GLN 74 H 0.00 0.74 0.27 -0.55 8.47 8.93 1rbdA1 GLN 74 HA -0.03 0.27 1.01 -0.75 4.36 4.86 1rbdA1 GLN 74 HB2 -0.04 -0.05 -0.09 -0.04 2.15 1.93 1rbdA1 GLN 74 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1rbdA1 GLN 74 HG2 0.01 0.20 -0.22 -0.04 2.40 2.35 1rbdA1 GLN 74 HG3 -0.00 -0.05 -0.11 -0.04 2.39 2.19 1rbdA1 GLN 74 HE21 -0.06 -0.01 -0.10 -0.04 6.97 6.76 1rbdA1 GLN 74 HE22 -0.05 -0.01 -0.14 -0.04 7.69 7.45 1rbdA1 SER 75 H 0.01 0.48 0.33 -0.55 8.46 8.72 1rbdA1 SER 75 HA -0.10 0.00 0.52 -0.75 4.49 4.17 1rbdA1 SER 75 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 1rbdA1 SER 75 HB3 -0.01 -0.00 0.19 -0.04 3.93 4.07 1rbdA1 TYR 76 H -0.09 0.09 0.23 -0.55 8.29 7.97 1rbdA1 TYR 76 HA 0.09 0.11 0.49 -0.75 4.56 4.50 1rbdA1 TYR 76 HB2 0.05 -0.07 0.15 -0.04 3.06 3.14 1rbdA1 TYR 76 HB3 0.05 0.01 0.00 -0.04 2.98 3.01 1rbdA1 TYR 76 HD2 0.04 0.01 0.04 -0.04 7.15 7.20 1rbdA1 TYR 76 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 1rbdA1 SER 77 H 0.14 0.00 -0.06 -0.55 8.46 8.00 1rbdA1 SER 77 HA 0.05 0.18 0.74 -0.75 4.49 4.70 1rbdA1 SER 77 HB2 -0.00 0.00 0.12 -0.04 3.95 4.02 1rbdA1 SER 77 HB3 0.06 0.00 -0.00 -0.04 3.93 3.95 1rbdA1 THR 78 H -0.20 0.11 0.05 -0.55 8.28 7.69 1rbdA1 THR 78 HA -0.35 0.11 0.24 -0.75 4.39 3.63 1rbdA1 THR 78 HB -0.11 -0.04 -0.40 -0.04 4.32 3.73 1rbdA1 THR 78 HG23 -0.30 -0.01 -0.14 -0.04 1.22 0.73 1rbdA1 MET 79 H -0.04 0.70 0.27 -0.55 8.47 8.85 1rbdA1 MET 79 HA 0.00 0.14 0.79 -0.75 4.52 4.69 1rbdA1 MET 79 HB2 0.03 0.03 0.01 -0.04 2.15 2.18 1rbdA1 MET 79 HB3 0.04 0.00 -0.05 -0.04 2.03 1.98 1rbdA1 MET 79 HG2 0.01 0.04 -0.18 -0.04 2.63 2.45 1rbdA1 MET 79 HG3 -0.01 0.03 -0.36 -0.04 2.56 2.19 1rbdA1 MET 79 HE3 0.01 0.03 -0.10 -0.04 2.10 1.99 1rbdA1 SER 80 H 0.04 0.18 0.14 -0.55 8.46 8.27 1rbdA1 SER 80 HA 0.05 0.16 0.72 -0.75 4.49 4.67 1rbdA1 SER 80 HB2 0.03 -0.00 0.15 -0.04 3.95 4.09 1rbdA1 SER 80 HB3 0.09 0.12 0.26 -0.04 3.93 4.36 1rbdA1 ILE 81 H 0.09 0.83 0.53 -0.55 8.25 9.15 1rbdA1 ILE 81 HA 0.07 0.22 1.16 -0.75 4.18 4.88 1rbdA1 ILE 81 HB 0.06 0.05 -0.03 -0.04 1.89 1.93 1rbdA1 ILE 81 HG12 0.09 -0.06 -0.17 -0.04 1.49 1.32 1rbdA1 ILE 81 HG13 0.07 0.07 0.03 -0.04 1.21 1.35 1rbdA1 ILE 81 HG23 0.12 0.00 -0.33 -0.04 0.93 0.69 1rbdA1 ILE 81 HD13 0.07 -0.01 -0.33 -0.04 0.88 0.57 1rbdA1 THR 82 H 0.08 0.64 0.33 -0.55 8.28 8.77 1rbdA1 THR 82 HA 0.10 0.27 1.06 -0.75 4.39 5.06 1rbdA1 THR 82 HB 0.34 -0.06 0.10 -0.04 4.32 4.67 1rbdA1 THR 82 HG23 0.19 -0.01 -0.19 -0.04 1.22 1.17 1rbdA1 ASP 83 H 0.08 0.74 0.32 -0.55 8.40 8.99 1rbdA1 ASP 83 HA 0.02 0.16 0.96 -0.75 4.63 5.01 1rbdA1 ASP 83 HB2 0.04 0.00 0.03 -0.04 2.71 2.74 1rbdA1 ASP 83 HB3 0.06 0.00 0.15 -0.04 2.70 2.87 1rbdA1 CYS 84 H 0.02 0.59 0.30 -0.55 8.50 8.87 1rbdA1 CYS 84 HA 0.15 0.21 0.92 -0.75 4.58 5.10 1rbdA1 CYS 84 HB2 -0.05 0.06 0.16 -0.04 2.97 3.09 1rbdA1 CYS 84 HB3 -0.10 -0.02 -0.10 -0.04 2.97 2.71 1rbdA1 ARG 85 H 0.19 0.58 0.28 -0.55 8.46 8.96 1rbdA1 ARG 85 HA 0.17 0.33 1.09 -0.75 4.34 5.18 1rbdA1 ARG 85 HB2 0.07 0.00 -0.12 -0.04 1.90 1.81 1rbdA1 ARG 85 HB3 0.07 0.00 0.07 -0.04 1.80 1.90 1rbdA1 ARG 85 HG2 0.03 0.00 -0.05 -0.04 1.67 1.61 1rbdA1 ARG 85 HG3 0.05 0.13 0.16 -0.04 1.67 1.98 1rbdA1 ARG 85 HD2 0.03 0.00 -0.04 -0.04 3.22 3.18 1rbdA1 ARG 85 HD3 0.02 0.01 -0.02 -0.04 3.22 3.20 1rbdA1 GLU 86 H 0.05 0.72 0.32 -0.55 8.60 9.15 1rbdA1 GLU 86 HA -0.54 0.15 0.65 -0.75 4.29 3.80 1rbdA1 GLU 86 HB2 -0.07 0.04 0.25 -0.04 2.09 2.27 1rbdA1 GLU 86 HB3 -0.13 0.12 -0.01 -0.04 1.99 1.92 1rbdA1 GLU 86 HG2 -0.51 -0.07 0.07 -0.04 2.34 1.79 1rbdA1 GLU 86 HG3 -0.37 0.08 -0.07 -0.04 2.34 1.94 1rbdA1 THR 87 H -0.18 0.41 0.24 -0.55 8.28 8.21 1rbdA1 THR 87 HA -0.03 0.11 0.59 -0.75 4.39 4.30 1rbdA1 THR 87 HB -0.03 -0.07 0.08 -0.04 4.32 4.26 1rbdA1 THR 87 HG23 -0.03 0.02 -0.17 -0.04 1.22 1.00 1rbdA1 GLY 88 H -0.02 0.12 0.15 -0.55 8.43 8.13 1rbdA1 GLY 88 HA2 -0.02 0.14 0.32 -0.51 4.01 3.93 1rbdA1 GLY 88 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 1rbdA1 SER 89 H -0.03 -0.05 -0.38 -0.55 8.46 7.45 1rbdA1 SER 89 HA -0.02 0.19 0.46 -0.75 4.49 4.36 1rbdA1 SER 89 HB2 -0.03 -0.01 -0.03 -0.04 3.95 3.84 1rbdA1 SER 89 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 1rbdA1 SER 90 H -0.06 0.37 -0.39 -0.55 8.46 7.83 1rbdA1 SER 90 HA -0.06 0.15 0.48 -0.75 4.49 4.30 1rbdA1 SER 90 HB2 -0.16 -0.09 0.17 -0.04 3.95 3.84 1rbdA1 SER 90 HB3 -0.12 0.16 0.12 -0.04 3.93 4.05 1rbdA1 LYS 91 H -0.03 0.41 0.10 -0.55 8.42 8.35 1rbdA1 LYS 91 HA 0.02 0.10 0.66 -0.75 4.32 4.34 1rbdA1 LYS 91 HB2 -0.00 -0.00 0.00 -0.04 1.87 1.82 1rbdA1 LYS 91 HB3 0.02 0.11 -0.09 -0.04 1.79 1.79 1rbdA1 LYS 91 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 1rbdA1 LYS 91 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 1rbdA1 LYS 91 HD2 -0.01 0.01 -1.01 -0.04 1.69 0.64 1rbdA1 LYS 91 HD3 -0.01 -0.04 -0.18 -0.04 1.68 1.41 1rbdA1 LYS 91 HE2 -0.00 -0.09 -0.05 -0.04 2.99 2.81 1rbdA1 LYS 91 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 1rbdA1 TYR 92 H 0.15 0.11 -0.01 -0.55 8.29 7.99 1rbdA1 TYR 92 HA 0.00 0.01 0.25 -0.75 4.56 4.07 1rbdA1 TYR 92 HB2 0.00 -0.08 0.01 -0.04 3.06 2.96 1rbdA1 TYR 92 HB3 0.00 0.02 -0.00 -0.04 2.98 2.95 1rbdA1 TYR 92 HD2 0.01 -0.04 -0.32 -0.04 7.15 6.76 1rbdA1 TYR 92 HE2 0.01 0.02 -0.25 -0.04 6.85 6.59 1rbdA1 PRO 93 HA -1.27 0.01 0.31 -0.51 4.44 2.97 1rbdA1 PRO 93 HB2 -0.41 0.05 0.08 -0.04 2.28 1.96 1rbdA1 PRO 93 HB3 -0.79 0.02 0.07 -0.04 2.02 1.28 1rbdA1 PRO 93 HG2 -0.16 0.04 0.04 -0.04 2.03 1.91 1rbdA1 PRO 93 HG3 -0.15 0.01 0.07 -0.04 2.03 1.91 1rbdA1 PRO 93 HD2 -0.08 0.10 0.25 -0.04 3.68 3.92 1rbdA1 PRO 93 HD3 -0.07 0.07 0.17 -0.04 3.65 3.78 1rbdA1 ASN 94 H -0.11 0.45 0.08 -0.55 8.53 8.40 1rbdA1 ASN 94 HA -0.07 0.19 0.75 -0.75 4.76 4.88 1rbdA1 ASN 94 HB2 -0.05 -0.01 0.22 -0.04 2.88 3.00 1rbdA1 ASN 94 HB3 -0.04 0.07 0.11 -0.04 2.79 2.89 1rbdA1 ASN 94 HD21 -0.06 -0.06 -0.04 -0.04 7.03 6.84 1rbdA1 ASN 94 HD22 -0.05 0.12 -0.00 -0.04 7.74 7.77 1rbdA1 CYS 95 H -0.01 0.29 -0.13 -0.55 8.50 8.10 1rbdA1 CYS 95 HA -0.06 -0.06 0.31 -0.75 4.58 4.02 1rbdA1 CYS 95 HB2 0.20 0.03 0.01 -0.04 2.97 3.16 1rbdA1 CYS 95 HB3 0.11 -0.06 -0.04 -0.04 2.97 2.94 1rbdA1 ALA 96 H -0.31 0.19 0.15 -0.55 8.40 7.87 1rbdA1 ALA 96 HA -0.01 0.17 0.74 -0.75 4.34 4.49 1rbdA1 ALA 96 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.23 1rbdA1 TYR 97 H 0.11 0.20 0.09 -0.55 8.29 8.14 1rbdA1 TYR 97 HA 0.03 0.30 0.91 -0.75 4.56 5.05 1rbdA1 TYR 97 HB2 0.04 -0.17 -0.15 -0.04 3.06 2.73 1rbdA1 TYR 97 HB3 0.05 0.05 -0.23 -0.04 2.98 2.81 1rbdA1 TYR 97 HD2 0.03 -0.04 -0.51 -0.04 7.15 6.58 1rbdA1 TYR 97 HE2 0.02 0.13 -0.26 -0.04 6.85 6.70 1rbdA1 LYS 98 H 0.11 0.89 0.33 -0.55 8.42 9.19 1rbdA1 LYS 98 HA 0.07 0.05 0.77 -0.75 4.32 4.46 1rbdA1 LYS 98 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1rbdA1 LYS 98 HB3 0.06 0.14 0.17 -0.04 1.79 2.11 1rbdA1 LYS 98 HG2 0.04 0.01 -0.04 -0.04 1.46 1.42 1rbdA1 LYS 98 HG3 0.06 -0.01 -0.29 -0.04 1.46 1.18 1rbdA1 LYS 98 HD2 0.05 -0.07 0.09 -0.04 1.69 1.72 1rbdA1 LYS 98 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1rbdA1 LYS 98 HE2 0.04 0.08 -0.11 -0.04 2.99 2.96 1rbdA1 LYS 98 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1rbdA1 THR 99 H 0.08 0.17 0.16 -0.55 8.28 8.14 1rbdA1 THR 99 HA 0.13 0.28 0.86 -0.75 4.39 4.90 1rbdA1 THR 99 HB 0.08 0.02 0.17 -0.04 4.32 4.55 1rbdA1 THR 99 HG23 0.12 0.00 -0.11 -0.04 1.22 1.18 1rbdA1 THR 100 H 0.09 0.72 0.30 -0.55 8.28 8.84 1rbdA1 THR 100 HA 0.04 0.15 0.97 -0.75 4.39 4.80 1rbdA1 THR 100 HB 0.05 -0.06 0.10 -0.04 4.32 4.37 1rbdA1 THR 100 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 1rbdA1 GLN 101 H 0.02 0.18 0.17 -0.55 8.47 8.30 1rbdA1 GLN 101 HA 0.04 0.26 1.03 -0.75 4.36 4.94 1rbdA1 GLN 101 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.09 1rbdA1 GLN 101 HB3 -0.01 -0.02 0.15 -0.04 2.02 2.10 1rbdA1 GLN 101 HG2 -0.05 -0.03 -0.02 -0.04 2.40 2.25 1rbdA1 GLN 101 HG3 -0.01 0.01 -0.23 -0.04 2.39 2.12 1rbdA1 GLN 101 HE21 0.07 -0.10 -0.07 -0.04 6.97 6.83 1rbdA1 GLN 101 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1rbdA1 ALA 102 H 0.05 0.68 0.43 -0.55 8.40 9.01 1rbdA1 ALA 102 HA 0.02 0.11 0.70 -0.75 4.34 4.42 1rbdA1 ALA 102 HB3 0.04 0.02 -0.18 -0.04 1.41 1.25 1rbdA1 ASN 103 H 0.02 0.26 0.14 -0.55 8.53 8.40 1rbdA1 ASN 103 HA 0.02 0.32 0.93 -0.75 4.76 5.28 1rbdA1 ASN 103 HB2 0.00 -0.01 0.12 -0.04 2.88 2.96 1rbdA1 ASN 103 HB3 -0.02 -0.01 -0.13 -0.04 2.79 2.59 1rbdA1 ASN 103 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 1rbdA1 ASN 103 HD22 -0.00 0.01 -0.30 -0.04 7.74 7.40 1rbdA1 LYS 104 H 0.02 0.65 0.27 -0.55 8.42 8.81 1rbdA1 LYS 104 HA 0.02 0.19 0.87 -0.75 4.32 4.65 1rbdA1 LYS 104 HB2 0.08 0.02 -0.13 -0.04 1.87 1.80 1rbdA1 LYS 104 HB3 0.08 -0.08 -0.01 -0.04 1.79 1.74 1rbdA1 LYS 104 HG2 0.06 0.11 -0.07 -0.04 1.46 1.51 1rbdA1 LYS 104 HG3 0.05 -0.08 -0.49 -0.04 1.46 0.91 1rbdA1 LYS 104 HD2 0.08 -0.06 -0.29 -0.04 1.69 1.37 1rbdA1 LYS 104 HD3 0.06 0.06 -0.15 -0.04 1.68 1.61 1rbdA1 LYS 104 HE2 0.10 -0.03 -0.17 -0.04 2.99 2.85 1rbdA1 LYS 104 HE3 0.08 0.05 -0.13 -0.04 2.99 2.94 1rbdA1 HIS 105 H 0.19 0.02 0.18 -0.55 8.41 8.24 1rbdA1 HIS 105 HA 0.02 0.28 0.65 -0.75 4.63 4.83 1rbdA1 HIS 105 HB2 0.01 -0.20 0.11 -0.04 3.26 3.14 1rbdA1 HIS 105 HB3 -0.00 0.17 0.03 -0.04 3.20 3.35 1rbdA1 HIS 105 HD2 0.02 -0.09 0.03 -0.04 6.97 6.89 1rbdA1 HIS 105 HE1 0.05 0.19 -0.06 -0.04 7.75 7.89 1rbdA1 ILE 106 H 0.02 0.17 0.27 -0.55 8.25 8.16 1rbdA1 ILE 106 HA -0.11 0.22 1.07 -0.75 4.18 4.61 1rbdA1 ILE 106 HB -0.41 0.06 0.07 -0.04 1.89 1.56 1rbdA1 ILE 106 HG12 -0.03 -0.05 0.13 -0.04 1.49 1.51 1rbdA1 ILE 106 HG13 -0.11 0.02 -0.14 -0.04 1.21 0.94 1rbdA1 ILE 106 HG23 0.11 0.01 -0.12 -0.04 0.93 0.89 1rbdA1 ILE 106 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1rbdA1 ILE 107 H -0.37 0.67 0.31 -0.55 8.25 8.31 1rbdA1 ILE 107 HA -0.10 0.44 0.96 -0.75 4.18 4.72 1rbdA1 ILE 107 HB -0.13 -0.11 0.01 -0.04 1.89 1.62 1rbdA1 ILE 107 HG12 -0.06 0.05 -0.22 -0.04 1.49 1.22 1rbdA1 ILE 107 HG13 -0.06 0.07 -0.35 -0.04 1.21 0.83 1rbdA1 ILE 107 HG23 -0.08 0.00 -0.27 -0.04 0.93 0.54 1rbdA1 ILE 107 HD13 -0.04 -0.00 -0.40 -0.04 0.88 0.39 1rbdA1 VAL 108 H -0.07 0.66 0.30 -0.55 8.24 8.57 1rbdA1 VAL 108 HA -0.13 0.07 1.14 -0.75 4.13 4.46 1rbdA1 VAL 108 HB -0.05 0.07 0.09 -0.04 2.12 2.19 1rbdA1 VAL 108 HG13 -0.18 -0.03 -0.16 -0.04 0.97 0.56 1rbdA1 VAL 108 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1rbdA1 ALA 109 H 0.02 0.46 0.29 -0.55 8.40 8.62 1rbdA1 ALA 109 HA 0.03 0.26 0.80 -0.75 4.34 4.67 1rbdA1 ALA 109 HB3 0.06 -0.03 0.01 -0.04 1.41 1.40 1rbdA1 CYS 110 H 0.01 0.70 0.30 -0.55 8.50 8.97 1rbdA1 CYS 110 HA -0.24 0.20 1.01 -0.75 4.58 4.79 1rbdA1 CYS 110 HB2 -0.59 0.06 -0.00 -0.04 2.97 2.40 1rbdA1 CYS 110 HB3 -1.13 0.01 -0.23 -0.04 2.97 1.58 1rbdA1 GLU 111 H -0.30 0.71 0.35 -0.55 8.60 8.82 1rbdA1 GLU 111 HA 0.01 0.11 0.71 -0.75 4.29 4.37 1rbdA1 GLU 111 HB2 -0.04 -0.00 -0.06 -0.04 2.09 1.94 1rbdA1 GLU 111 HB3 0.02 -0.04 0.06 -0.04 1.99 1.98 1rbdA1 GLU 111 HG2 0.06 0.03 0.10 -0.04 2.34 2.48 1rbdA1 GLU 111 HG3 0.01 -0.01 -0.36 -0.04 2.34 1.94 1rbdA1 GLY 112 H 0.12 0.10 0.14 -0.55 8.43 8.25 1rbdA1 GLY 112 HA2 0.06 -0.02 0.26 -0.51 4.01 3.80 1rbdA1 GLY 112 HA3 0.03 0.24 0.54 -0.51 4.01 4.31 1rbdA1 ASN 113 H 0.04 0.29 -0.01 -0.55 8.53 8.31 1rbdA1 ASN 113 HA 0.07 0.01 0.26 -0.75 4.76 4.34 1rbdA1 ASN 113 HB2 0.03 -0.01 -0.06 -0.04 2.88 2.80 1rbdA1 ASN 113 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 1rbdA1 ASN 113 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1rbdA1 ASN 113 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1rbdA1 PRO 114 HA 0.05 0.03 0.26 -0.51 4.44 4.26 1rbdA1 PRO 114 HB2 0.02 0.10 -0.08 -0.04 2.28 2.29 1rbdA1 PRO 114 HB3 0.02 0.01 0.06 -0.04 2.02 2.06 1rbdA1 PRO 114 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 1rbdA1 PRO 114 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1rbdA1 PRO 114 HD2 0.01 0.13 0.39 -0.04 3.68 4.16 1rbdA1 PRO 114 HD3 0.01 0.06 0.18 -0.04 3.65 3.86 1rbdA1 TYR 115 H 0.15 0.09 -0.03 -0.55 8.29 7.95 1rbdA1 TYR 115 HA -0.03 0.15 0.17 -0.75 4.56 4.10 1rbdA1 TYR 115 HB2 -0.04 -0.02 0.07 -0.04 3.06 3.03 1rbdA1 TYR 115 HB3 -0.08 -0.03 0.11 -0.04 2.98 2.94 1rbdA1 TYR 115 HD2 -0.11 0.11 -0.11 -0.04 7.15 7.00 1rbdA1 TYR 115 HE2 -0.15 0.05 -0.04 -0.04 6.85 6.66 1rbdA1 VAL 116 H -0.13 0.67 0.27 -0.55 8.24 8.50 1rbdA1 VAL 116 HA -0.10 0.18 0.85 -0.75 4.13 4.31 1rbdA1 VAL 116 HB -0.05 0.02 0.05 -0.04 2.12 2.09 1rbdA1 VAL 116 HG13 -0.02 -0.04 -0.32 -0.04 0.97 0.55 1rbdA1 VAL 116 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.86 1rbdA1 PRO 117 HA -0.11 0.18 0.56 -0.51 4.44 4.56 1rbdA1 PRO 117 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.19 1rbdA1 PRO 117 HB3 -0.04 -0.00 0.02 -0.04 2.02 1.96 1rbdA1 PRO 117 HG2 -0.03 -0.02 -0.13 -0.04 2.03 1.81 1rbdA1 PRO 117 HG3 -0.07 0.07 -0.02 -0.04 2.03 1.97 1rbdA1 PRO 117 HD2 -0.05 0.07 0.17 -0.04 3.68 3.82 1rbdA1 PRO 117 HD3 -0.08 0.17 0.24 -0.04 3.65 3.95 1rbdA1 VAL 118 H -0.09 0.57 0.46 -0.55 8.24 8.62 1rbdA1 VAL 118 HA -0.16 0.20 0.88 -0.75 4.13 4.30 1rbdA1 VAL 118 HB -0.24 -0.04 0.06 -0.04 2.12 1.86 1rbdA1 VAL 118 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.73 1rbdA1 VAL 118 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.74 1rbdA1 HIS 119 H -0.02 0.29 0.34 -0.55 8.41 8.48 1rbdA1 HIS 119 HA 0.03 0.21 0.68 -0.75 4.63 4.80 1rbdA1 HIS 119 HB2 -0.00 -0.11 -0.02 -0.04 3.26 3.09 1rbdA1 HIS 119 HB3 0.03 0.07 -0.07 -0.04 3.20 3.18 1rbdA1 HIS 119 HD2 -0.01 -0.07 -0.17 -0.04 6.97 6.68 1rbdA1 HIS 119 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73 1rbdA1 PHE 120 H 0.27 0.24 0.15 -0.55 8.34 8.44 1rbdA1 PHE 120 HA 0.01 0.13 0.80 -0.75 4.62 4.81 1rbdA1 PHE 120 HB2 -0.02 0.02 0.09 -0.04 3.15 3.20 1rbdA1 PHE 120 HB3 -0.01 0.02 0.15 -0.04 3.06 3.18 1rbdA1 PHE 120 HD2 -0.02 0.00 -0.14 -0.04 7.28 7.08 1rbdA1 PHE 120 HE2 -0.01 -0.05 -0.21 -0.04 7.38 7.07 1rbdA1 PHE 120 HZ -0.00 -0.03 -0.14 -0.04 7.32 7.10 1rbdA1 ASP 121 H -0.19 0.69 0.37 -0.55 8.40 8.72 1rbdA1 ASP 121 HA 0.03 0.13 0.77 -0.75 4.63 4.80 1rbdA1 ASP 121 HB2 -0.04 -0.06 -0.15 -0.04 2.71 2.42 1rbdA1 ASP 121 HB3 -0.08 0.04 -0.12 -0.04 2.70 2.50 1rbdA1 ALA 122 H -0.26 0.37 0.25 -0.55 8.40 8.22 1rbdA1 ALA 122 HA 0.13 0.08 0.28 -0.75 4.34 4.08 1rbdA1 ALA 122 HB3 0.01 0.06 -0.02 -0.04 1.41 1.41 1rbdA1 SER 123 H 0.09 0.33 0.16 -0.55 8.46 8.50 1rbdA1 SER 123 HA 0.04 0.30 0.80 -0.75 4.49 4.88 1rbdA1 SER 123 HB2 0.13 0.00 0.03 -0.04 3.95 4.07 1rbdA1 SER 123 HB3 0.12 -0.02 -0.05 -0.04 3.93 3.94 1rbdA1 VAL 124 H 0.09 0.50 0.13 -0.55 8.24 8.42 1rbdA1 VAL 124 HA 0.05 0.22 0.62 -0.75 4.13 4.27 1rbdA1 VAL 124 HB 0.00 0.03 0.02 -0.04 2.12 2.13 1rbdA1 VAL 124 HG13 0.00 -0.00 -0.32 -0.04 0.97 0.61 1rbdA1 VAL 124 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82